Molecular packing similarity CSD

Results of the CrystalCMP program


Page |1|2|

[0]
infolargest molecule: C26 H22 Cl2 N2 O6
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0AACFAZ1020.136.1619.9590.0090.0090.002475.36Pbcn4.00C26 H22 Cl2 N2 O6C26 H22 Cl2 N2 O6; None
1SACFAZ1018.9117.3415.4690.0090.0090.005072.04Pbca8.00C26 H22 Cl2 N2 O6C26 H22 Cl2 N2 O6; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(C(C)O)(C(C)Cl)CC

-------------------------------------
0
3.68
7.35
11.03
14.70
18.38
22.05
25.73
29.40
33.08
36.75
0: AACFAZ10.cif
1: SACFAZ10.cif



See similarity matrix here.

[1]
infolargest molecule: C21 H22 O2
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0AACMHX1024.1616.768.5490.0090.0090.003455.16Pbca8.00C21 H22 O2C21 H22 O2; None
1SACMHX1013.2716.898.1790.00111.8590.001699.25P21/c4.00C21 H22 O2C21 H22 O2; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(OC)(C)O

-------------------------------------
0
3.98
7.96
11.93
15.91
19.89
23.87
27.85
31.82
35.80
39.78
0: AACMHX10.cif
1: SACMHX10.cif



See similarity matrix here.

[2]
infolargest molecule: C11 H18 N1 O2 1+
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0AADAMC6.4011.6215.3890.0095.2090.001139.07P21/c4.00C11 H18 Br1 N1 O2Br1 1-; C11 H18 N1 O2 1+; None
1RECBAE6.3911.4814.9190.0095.3990.001088.48P21/c4.00C11 H18 Cl1 N1 O2Cl1 1-; C11 H18 N1 O2 1+; at 180 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C12CC3C(C(C1)CC(C2)C3)(C)N

-------------------------------------
0
0.03
0.06
0.10
0.13
0.16
0.19
0.22
0.26
0.29
0.32
0: AADAMC.cif
1: RECBAE.cif



See similarity matrix here.

[3]
infolargest molecule: C15 H23 N4 1+
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0AADMPY1010.3114.546.4991.7694.98109.75909.44P-12.00C17 H28 N4 O3 S1C15 H23 N4 1+; C2 H5 O3 S1 1-; None
1FIRNID7.3310.1820.3990.0099.5090.001499.07P21/n4.00C15 H23 Cl1 N4C15 H23 N4 1+; Cl1 1-; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(NC)(C(C)C)C

-------------------------------------
0
3.55
7.11
10.66
14.22
17.77
21.32
24.88
28.43
31.98
35.54
0: AADMPY10.cif
1: FIRNID.cif



See similarity matrix here.

[4]
infolargest molecule: C13 H18 O9
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0AADRIB17.1211.458.5990.00109.1890.001591.26P214.00C26 H36 O18C13 H18 O9; C13 H18 O9; None
1ACARAP15.0018.165.8790.0090.0090.001599.66P2121214.00C13 H18 O9C13 H18 O9; None
2BIBWUE11.5310.9525.2690.0093.0090.003184.03C2/c8.00C13 H18 O9C13 H18 O9; None
3TACARP1010.089.028.9790.00101.9790.00797.60P212.00C13 H18 O9C13 H18 O9; None
4TACARP1110.089.028.9790.00101.9790.00797.56P212.00C13 H18 O9C13 H18 O9; at 295 K
5TALYXP10.479.658.1590.00110.1590.00773.51P212.00C13 H18 O9C13 H18 O9; None
6TAXYLR21.807.375.7490.00117.5690.00817.60P212.00C13 H18 O9C13 H18 O9; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(C(O)O)(OC)C(C)O

-------------------------------------
0
2.79
5.58
8.37
11.15
13.94
16.73
19.52
22.31
25.10
27.89
0: AADRIB.cif
1: ACARAP.cif
0: AADRIB.cif
6: TAXYLR.cif
1: ACARAP.cif
5: TALYXP.cif
6: TAXYLR.cif
4: TACARP11.cif
2: BIBWUE.cif
3: TACARP10.cif
4: TACARP11.cif



See similarity matrix here.

[5]
infolargest molecule: C10 H20 O5 P2 S2
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0AAMTXP14.979.8912.3390.00113.3890.001673.98P21/n4.00C10 H20 O5 P2 S2C10 H20 O5 P2 S2; None
1AEMTXP9.0814.1313.5590.00103.8890.001688.06P21/c4.00C10 H20 O5 P2 S2C10 H20 O5 P2 S2; None
2DANHOP13.5411.1810.7390.0094.8190.001618.22P21/n4.00C10 H20 O5 P2 S2C10 H20 O5 P2 S2; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1(OP(S)(OC(C1)C)OP)C

-------------------------------------
0
2.25
4.50
6.75
9.01
11.26
13.51
15.76
18.01
20.26
22.51
2: DANHOP.cif
1: AEMTXP.cif
0: AAMTXP.cif
2: DANHOP.cif



See similarity matrix here.

[6]
infolargest molecule: C8 H9 N1 O2
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0AANHOX7.7511.5717.7090.0090.0090.001587.48Pna218.00C16 H18 N2 O4C8 H9 N1 O2; C8 H9 N1 O2; None
1AANHOX017.5611.4617.6090.0090.0090.001524.12Pna218.00C16 H18 N2 O4C8 H9 N1 O2; C8 H9 N1 O2; at 105 K
2FUVXOJ9.667.3913.0390.00104.8790.00899.53P21/c4.00C8 H10 Cl1 N1 O2Cl1 1-; C8 H10 N1 O2 1+; at 105 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
N(C)O

-------------------------------------
0
3.43
6.86
10.30
13.73
17.16
20.59
24.03
27.46
30.89
34.32
1: AANHOX01.cif
2: FUVXOJ.cif
0: AANHOX.cif
1: AANHOX01.cif



See similarity matrix here.

[7]
infolargest molecule: C5 H11 N1 O5
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0AARBOX4.905.1614.4490.0090.9890.00364.80P212.00C5 H11 N1 O5C5 H11 N1 O5; 281 K
1SARBOX4.718.9617.2490.0090.0090.00726.80P2121214.00C5 H11 N1 O5C5 H11 N1 O5; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
N(O)C

-------------------------------------
0
2.79
5.58
8.37
11.16
13.95
16.74
19.54
22.33
25.12
27.91
0: AARBOX.cif
1: SARBOX.cif



See similarity matrix here.

[8]
infolargest molecule: C16 H21 N1 O9
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0AAXTHP8.3313.6416.3490.0090.0090.001858.13P2121214.00C16 H21 N1 O9C16 H21 N1 O9; None
1ALFABR109.7123.348.2890.0090.0090.001875.78P2121214.00C16 H21 N1 O9C16 H21 N1 O9; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(C(C)N)C(C)O

-------------------------------------
0
5.34
10.67
16.01
21.35
26.69
32.02
37.36
42.70
48.03
53.37
0: AAXTHP.cif
1: ALFABR10.cif



See similarity matrix here.

[9]
infolargest molecule: C21 H25 F1 N3 O4 1+
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABABIQ6.7310.6415.3191.7391.13100.881075.67P12.00C42 H54 Cl2 F2 N6 O10Cl1 1-; Cl1 1-; C21 H25 F1 N3 O4 1+; C21 H25 F1 N3 O4 1+; H2 O1; H2 O1; at 296 K
1KEMBIO6.8320.9315.3690.0092.0190.002193.22P214.00C43 H56 Cl2 F2 N6 O10Cl1 1-; C21 H25 F1 N3 O4 1+; Cl1 1-; C21 H25 F1 N3 O4 1+; C1 H4 O1; H2 O1; at 273 K
2XOHTUL7.7817.3210.3190.00103.6990.001350.13P212.00C28 H31 Cl1 F1 N3 O7Cl1 1-; C21 H25 F1 N3 O4 1+; C7 H6 O3; at 293 K
3XOHVEX6.6110.4915.2991.3091.22101.161040.49P12.00C43 H54 Cl2 F2 N6 O9Cl1 1-; C21 H25 F1 N3 O4 1+; Cl1 1-; C21 H25 F1 N3 O4 1+; C1 H4 O1; at 293 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(C(C)N)(CC)C(C)O

-------------------------------------
0
6.55
13.09
19.64
26.18
32.73
39.27
45.82
52.36
58.91
65.45
1: KEMBIO.cif
2: XOHTUL.cif
3: XOHVEX.cif
1: KEMBIO.cif
0: ABABIQ.cif
3: XOHVEX.cif



See similarity matrix here.

[10]
infolargest molecule: C7 H7 O3 S1 1-
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABACOX12.377.3017.5690.00106.8890.001517.62P21/n4.00C15 H19 N1 O3 S1C7 H7 O3 S1 1-; C8 H12 N1 1+; at 293 K
1AFADIU11.6226.567.4290.0090.0090.002290.49P2121214.00C20 H30 N2 O7 S2C7 H7 O3 S1 1-; C7 H8 O3 S1; C6 H15 N2 O1 1+; at 293.2 K
2AFITOA9.5810.8214.1496.79109.7091.321367.50P-14.00C26 H30 N2 O8 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C6 H8 N1 O1 1+; C6 H8 N1 O1 1+; at 293 K
3AJEQOV8.098.7727.8790.0093.7590.001971.61P21/c4.00C18 H32 N2 O3 S1C7 H7 O3 S1 1-; C11 H25 N2 1+; at 110 K
4ATINIB16.3051.509.2990.0090.0090.007798.19Fdd216.00C18 H22 N2 O3 S1C7 H7 O3 S1 1-; C11 H15 N2 1+; at 298 K
5AXOFIE5.748.7927.7483.8989.7080.181371.97P-12.00C18 H30 Cu4 O16 S2 2+Cu1 2+; Cu1 2+; C2 H3 O2 1-; H1 O1 1-; H2 O1; H2 O1; Cu1 2+; Cu1 2+; C2 H3 O2 1-; H2 O1; H1 O1 1-; H2 O1; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; 150 K
6AZULIR15.2112.148.3590.0090.0090.001542.21Pca214.00C13 H17 N3 O5 S1C6 H10 N3 O2 1+; C7 H7 O3 S1 1-; at 296 K
7BAPJIM9.209.2110.08108.88109.7890.19754.11P-12.00C14 H20 O3 S3C7 H13 S2 1+; C7 H7 O3 S1 1-; at 150 K
8BAPJIM019.199.2010.10109.76108.7390.18754.92P-12.00C14 H20 O3 S3C7 H13 S2 1+; C7 H7 O3 S1 1-; at 210 K
9BEVLET14.608.5815.0790.00104.9090.001824.31P21/c4.00C18 H29 N1 O3 S1C11 H22 N1 1+; C7 H7 O3 S1 1-; None
10CEHBAU6.2230.677.4190.0097.0590.001401.24P21/n4.00C13 H14 N2 O5 S1C7 H7 O3 S1 1-; C6 H7 N2 O2 1+; at 295 K
11COGNUJ7.5313.6213.99106.3197.9592.101360.31P-14.00C26 H32 N4 O6 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C6 H9 N2 1+; C6 H9 N2 1+; at 293 K
12COJWIJ7.6912.6113.5990.0098.8190.001303.24Cc4.00C12 H14 N2 O3 S1C7 H7 O3 S1 1-; C5 H7 N2 1+; at 293 K
13DIJYIF9.348.869.5690.00112.4190.00731.69P212.00C14 H22 N2 O3 S1C7 H7 O3 S1 1-; C7 H15 N2 1+; at 100 K
14DILFIN12.657.7311.2990.00111.8090.001025.01P212.00C16 H26 N2 O7 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C2 H10 N2 2+; H2 O1; None
15DILFIN0111.307.7212.6590.00111.7790.001025.38P212.00C16 H26 N2 O7 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C2 H10 N2 2+; H2 O1; at 293 K
16DOJMOF6.9622.928.6290.00104.5890.001329.96P21/c4.00C12 H16 N2 O4 S1C7 H7 O3 S1 1-; C5 H9 N2 O1 1+; at 233 K
17DUMKIF10.156.4430.5290.0096.6590.001983.56P21/n4.00C17 H29 N1 O5 S1C10 H19 N1 O1; C7 H7 O3 S1 1-; H3 O1 1+; None
18DUMYIU16.256.0422.7490.0090.6290.002230.07P21/n4.00C19 H23 N5 O7 S2C5 H7 N5 2+; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; H2 O1; at 296 K
19DUTKAF25.025.6421.6490.0095.2390.003039.02C2/c8.00C15 H19 N1 O3 S1C7 H7 O3 S1 1-; C8 H12 N1 1+; at 291 K
20DUTZEX0120.417.076.2790.0090.0090.00904.57Pn21a4.00C7 H11 N1 O3 S1C7 H7 O3 S1 1-; H4 N1 1+; None
21DUTZEX026.167.0220.3090.0090.0090.00878.46P2121214.00C7 H11 N1 O3 S1C7 H7 O3 S1 1-; H4 N1 1+; at 100 K
22DUTZEX0320.376.207.0490.0090.0090.00888.91Pna214.00C7 H11 N1 O3 S1C7 H7 O3 S1 1-; H4 N1 1+; at 173 K
23ECAYUC7.8911.497.7890.00102.2090.00689.79P212.00C13 H16 N2 O3 S1C7 H7 O3 S1 1-; C6 H9 N2 1+; None
24EDADUI11.527.9115.2390.0091.9090.001386.99Pc4.00C24 H26 N6 O10 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C5 H6 N3 O2 1+; C5 H6 N3 O2 1+; at 296.2 K
25EFUXEJ5.858.8526.6590.0094.2990.001374.23P21/c4.00C14 H11 N3 O3 S1C7 H7 O3 S1 1-; C7 H4 N3 1+; at 90 K
26EFUXOT7.517.5513.6778.6475.6775.60719.40P-12.00C13 H11 N3 O5 S1C7 H7 O3 S1 1-; C6 H4 N3 O2 1+; at 90 K
27EROWAK6.2613.3815.2590.00101.3490.001251.43P21/n4.00C11 H13 N3 O3 S1C7 H7 O3 S1 1-; C4 H6 N3 1+; at 100 K
28FAYTEG9.9914.0118.93104.0091.5196.962548.59P-16.00C51 H54 N6 O12 S3C10 H11 N2 O1 1+; C7 H7 O3 S1 1-; C10 H11 N2 O1 1+; C7 H7 O3 S1 1-; C10 H11 N2 O1 1+; C7 H7 O3 S1 1-; at 293 K
29FESCAI9.5219.9426.1590.0090.0090.004965.35Pbca8.00C24 H24 N2 O6 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C10 H10 N2 2+; at 293 K
30FIGCII5.8313.0228.7795.2592.78100.842129.97P-12.00C34 H58 N4 O16 S4C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; H2 O1; H2 O1; H2 O1; H2 O1; C6 H22 N4 4+; at 296 K
31FOTLOQ11.8316.8317.6869.4288.2186.423289.23P-14.00C54 H84 N8 O18 S6C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C6 H21 N4 3+; C6 H21 N4 3+; at 298 K
32GEHLOV5.757.1742.0390.0090.0090.001731.85P2121214.00C17 H23 N1 O4 S1C10 H16 N1 O1 1+; C7 H7 O3 S1 1-; None
33HELHUD5.937.5825.5993.5593.8192.641143.04P-14.00C16 H28 N8 O6 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C1 H7 N4 1+; C1 H7 N4 1+; at 200 K
34HELHUD015.927.5425.6593.6793.0992.581140.04P-14.00C16 H28 N8 O6 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C1 H7 N4 1+; C1 H7 N4 1+; 293 K
35HELJAL13.046.8014.7890.00108.8790.001239.81P21/c4.00C8 H15 N5 O3 S1C7 H7 O3 S1 1-; C1 H8 N5 1+; at 200 K
36HEPAMC9.2811.8627.6890.0090.0090.003045.42Pbca8.00C14 H23 N1 O3 S1C7 H7 O3 S1 1-; C7 H16 N1 1+; None
37HIBCAW12.447.4225.7290.0095.5690.002361.70P21/c8.00C16 H26 N6 O6 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C1 H6 N3 1+; C1 H6 N3 1+; None
38HIBCAW0112.447.4225.7290.0095.5690.002361.70P21/c8.00C16 H26 N6 O6 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C1 H6 N3 1+; C1 H6 N3 1+; at 175 K
39HOFSAX9.9310.3625.8990.0090.0090.002663.72Pbca8.00C11 H15 N1 O7 S1C7 H7 O3 S1 1-; C4 H8 N1 O4 1+; at 100 K
40HOLGIZ15.256.1916.9290.00102.8590.001557.46P21/n4.00C16 H21 N1 O3 S1C7 H7 O3 S1 1-; C9 H14 N1 1+; at 173 K
41HORSUC15.406.118.5490.0092.7490.00802.29P21/c4.00C7 H7 Na1 O3 S1Na1 1+; C7 H7 O3 S1 1-; None
42IXATAC6.109.8913.4278.1179.2278.60767.80P-12.00C16 H16 N2 O3 S1C7 H7 O3 S1 1-; C9 H9 N2 1+; at 298 K
43IYUFUE7.2413.3614.6690.0098.1590.001403.91P21/c4.00C13 H16 N2 O3 S1C6 H9 N2 1+; C7 H7 O3 S1 1-; at 293 K
44JABYUJ24.167.8817.0890.0090.0090.003253.94Pca218.00C34 H36 N4 O6 S2C7 H7 O3 S1 1-; C10 H11 N2 1+; C7 H7 O3 S1 1-; C10 H11 N2 1+; 293 K
45KALJIT5.647.3716.1290.1289.4589.96670.06P-12.00C14 H17 N1 O3 S1C7 H7 O3 S1 1-; C7 H10 N1 1+; 298 K
46KEMHIV6.6013.6415.9990.7095.7498.581415.12P-14.00C17 H30 N14 O7 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C1 H6 N7 1+; C1 H6 N7 1+; C1 H4 O1; at 173 K
47KERMID6.8527.316.7890.0090.0090.001269.29P2121214.00C10 H15 N1 O6 S1C7 H7 O3 S1 1-; C3 H8 N1 O3 1+; None
48KETSUY10.658.1926.4090.0090.0090.002300.60Pbca8.00C8 H14 N4 O4 S1C7 H7 O3 S1 1-; C1 H7 N4 O1 1+; at 293 K
49KUDXIS30.866.5613.1690.0096.4390.002645.26C2/c8.00C11 H14 N4 O4 S1C7 H7 O3 S1 1-; C4 H7 N4 O1 1+; at 296 K
50LAQDIR15.348.8611.6590.00109.4790.001492.16P21/c4.00C13 H22 N2 O3 S1C7 H7 O3 S1 1-; C6 H15 N2 1+; at 293 K
51LAXQAC8.045.9632.1990.0094.5990.001537.98P21/c4.00C7 H19 N7 O3 P2 S1C7 H7 O3 S1 1-; H12 N7 P2 1+; None
52LIMPUS17.527.2025.8490.0090.4990.003257.31P21/c4.00C21 H51 O24 S3 Ti2 3+H12 O6 Ti1 3+; H12 O6 Ti1 3+; H2 O1; H2 O1; H2 O1; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; at 240 K
53LIVCEZ7.4611.8722.1190.0090.0090.001958.17P2121214.00C17 H25 N3 O4 S1C7 H7 O3 S1 1-; C1 H6 N3 1+; C9 H12 O1; at 173 K
54LIVCID18.7623.477.4990.0090.0090.003295.90Pna218.00C26 H40 N6 O6 S2C7 H7 O3 S1 1-; C1 H6 N3 1+; C7 H7 O3 S1 1-; C1 H6 N3 1+; C10 H14; at 173 K
55LIVVIW8.9917.599.8290.00111.4390.001445.18P21/n4.00C14 H18 N2 O3 S1C7 H7 O3 S1 1-; C7 H11 N2 1+; at 91 K
56LIVVIW017.038.1113.1272.6979.3580.79696.33P-12.00C14 H18 N2 O3 S1C7 H7 O3 S1 1-; C7 H11 N2 1+; at 90 K
57LIYYAT6.996.3025.2390.0091.7590.001111.00P21/n2.00C7 H19 Co1 O9 S1 1+H12 Co1 O6 2+; C7 H7 O3 S1 1-; None
58LIYYAT016.986.3025.1990.0091.7290.001106.35P21/n2.00C7 H19 Co1 O9 S1 1+H12 Co1 O6 2+; C7 H7 O3 S1 1-; at 293 K
59LIYYAT026.986.3025.2090.0091.6690.001108.09P212.00C14 H26 Co1 O12 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; H12 Co1 O6 2+; 293 K
60MAPPAW9.3019.679.3290.00108.6990.001613.96P21/c4.00C16 H22 N2 O3 S1C9 H15 N2 1+; C7 H7 O3 S1 1-; at 173 K
61MAPPEA20.259.539.6890.0098.8790.001844.85P21/c4.00C17 H26 N2 O3 S1C10 H19 N2 1+; C7 H7 O3 S1 1-; at 173 K
62MAPSON6.598.3817.3880.7483.9071.03894.47P-12.00C18 H26 N2 O3 S1C11 H19 N2 1+; C7 H7 O3 S1 1-; at 173 K
63MAPTAA6.418.1717.2981.3984.2373.70857.83P-12.00C17 H24 N2 O3 S1C10 H17 N2 1+; C7 H7 O3 S1 1-; at 173 K
64MERMAX11.6320.137.5590.0090.0090.001766.93P2121214.00C16 H23 N3 O3 S1C7 H7 O3 S1 1-; C1 H6 N3 1+; C8 H10; at 173 K
65MERMOL24.077.4723.3390.00118.7390.003681.45P21/c8.00C32 H46 N6 O6 S2C7 H7 O3 S1 1-; C1 H6 N3 1+; C7 H7 O3 S1 1-; C1 H6 N3 1+; C8 H10; C8 H10; at 173 K
66MERNUS7.5211.9820.9290.0090.0090.001884.62P2121214.00C16 H24 N4 O3 S1C7 H7 O3 S1 1-; C1 H6 N3 1+; C8 H11 N1; at 173 K
67MERPAA7.5312.0920.3290.0090.0090.001848.53P2121214.00C16 H23 N3 O3 S1C7 H7 O3 S1 1-; C1 H6 N3 1+; C8 H10; at 173 K
68MEXCEZ16.887.5426.2490.0097.2990.003310.90P21/n8.00C30 H54 N2 O6 S2C7 H7 O3 S1 1-; C8 H20 N1 1+; C8 H20 N1 1+; C7 H7 O3 S1 1-; at 100 K
69MIKYEL8.8110.2918.4778.1576.2389.671588.45P-14.00C30 H44 N4 O6 S2C7 H7 O3 S1 1-; C8 H15 N2 1+; C7 H7 O3 S1 1-; C8 H15 N2 1+; at 120 K
70MOCCUE9.6612.1914.48100.96101.40103.611573.39P-14.00C26 H36 N6 O11 S2C7 H8 O3 S1; C7 H8 O3 S1; C6 H9 N3 O2; C6 H9 N3 O2; H2 O1; 293 K
71MQNLZD1012.8813.689.1990.0090.0090.001619.26P2121214.00C17 H25 N1 O3 S1C10 H18 N1 1+; C7 H7 O3 S1 1-; None
72MUNKEM6.4713.548.0990.0092.8990.00707.07Pn2.00C14 H23 N1 O3 S1C7 H7 O3 S1 1-; C7 H16 N1 1+; at 123 K
73MUNKIQ8.879.3210.3291.99100.06103.25815.36P-12.00C16 H27 N1 O3 S1C9 H20 N1 1+; C7 H7 O3 S1 1-; at 123 K
74MUVZUY6.368.5025.9390.0090.0090.001402.44P2121214.00C14 H17 N1 O3 S1C7 H7 O3 S1 1-; C7 H10 N1 1+; at 130.0 K
75MUYSIK6.266.3214.0985.0579.2984.82544.95P-11.00C13 H15 N4 O3 S1 1+C7 H7 O3 S1 1-; C6 H8 N4 2+; 200 K
76NIQRUB7.5129.886.8990.00107.6690.001474.71P21/c4.00C14 H14 N2 O3 S2C7 H7 N2 S1 1+; C7 H7 O3 S1 1-; at 298 K
77NIQRUB017.5229.916.9190.00107.4890.001483.59P21/c4.00C14 H14 N2 O3 S2C7 H7 N2 S1 1+; C7 H7 O3 S1 1-; 296 K
78NOFXEL9.8728.206.2590.0090.0090.001738.94P2121214.00C13 H23 N1 O6 S1C7 H7 O3 S1 1-; C6 H14 N1 O2 1+; H2 O1; None
79NOTWUQ5.9013.0613.5873.5586.0084.09997.66P-12.00C22 H35 N4 O6 S2 2+C7 H5.5 O3 S1 1-; C7 H5.5 O3 S1 1-; C4 H12 N2 2+; C4 H12 N2 2+; 100 K
80NOTXAX14.589.867.6590.00100.8990.001080.01Pc2.00C19 H30 N2 O6.5 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C5 H14 N2 2+; H2 O0.5; 100 K
81OBUYER5.737.5215.7695.1796.1592.35670.83P-12.00C13 H14 Cl1 N1 O3 S1C7 H7 O3 S1 1-; C6 H7 Cl1 N1 1+; at 173 K
82OCTAMC12.597.8616.1690.0090.0096.831587.05P1121/a4.00C15 H25 N1 O3 S1C7 H7 O3 S1 1-; C8 H18 N1 1+; None
83OLEGUI9.289.9515.01102.45104.0991.031308.97P-12.00C23 H37 N3 O6 S2C7 H7 O3 S1 1-; C9 H23 N3 2+; C7 H7 O3 S1 1-; at 200 K
84ORAYOX7.067.8624.1990.0090.0090.001341.58P2121214.00C11 H15 N3 O4 S1C7 H7 O3 S1 1-; C4 H8 N3 O1 1+; 295 K
85OXUGIZ7.1413.3529.4890.0090.0090.002811.21Pbca8.00C11 H17 N3 O5 S1C7 H7 O3 S1 1-; C4 H10 N3 O2 1+; 295 K
86PAVKOO5.677.3913.8293.8194.2291.27575.92P-12.00C10 H17 N1 O3 S1C3 H10 N1 1+; C7 H7 O3 S1 1-; at 293 K
87PAVNOR10.2914.4815.7190.0090.0090.002341.81Pbca8.00C12 H13 N1 O4 S1C7 H7 O3 S1 1-; C5 H6 N1 O1 1+; at 293 K
88PIGGUI9.769.8113.2978.5080.8566.471139.87P-12.00C21 H23 F1 N1 Na1 O6 S2C7 H9 F1 N1 1+; Na1 1+; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; at 173 K
89PIGHAP9.339.499.6678.1579.1074.66798.70P-12.00C16 H21 F1 N2 O3 S1C9 H14 F1 N2 1+; C7 H7 O3 S1 1-; at 93 K
90POKLUY8.586.4223.2890.00100.0290.001262.58P21/n4.00C12 H14 N2 O3 S1C5 H7 N2 1+; C7 H7 O3 S1 1-; at 293 K
91POKLUY0112.7213.8914.5890.0090.0090.002578.38Pbca8.00C12 H14 N2 O3 S1C7 H7 O3 S1 1-; C5 H7 N2 1+; at 296 K
92QAFROH6.297.7618.3799.0292.0598.08874.72P-12.00C16 H21 N1 O5 S1C9 H12 N1 O1 1+; C7 H7 O3 S1 1-; H2 O1; 298 K
93QERWOA15.697.0918.3390.0096.8090.002022.97P21/n4.00C20 H24 N2 O6 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C6 H10 N2 2+; at 153 K
94QOGRIN5.6025.908.4390.0096.4090.001215.50P21/n4.00C10 H11 N3 O3 S1C7 H7 O3 S1 1-; C3 H4 N3 1+; None
95QONVEW13.349.4012.6090.00111.9390.001465.52P21/c4.00C14 H14 N2 O3 S1C7 H7 O3 S1 1-; C7 H7 N2 1+; at 296 K
96QOPHIO9.919.9313.4371.9677.0176.921206.73P-12.00C22 H30 N2 O7 S2C7 H7 O3 S1 1-; C8 H14 N2 2+; H2 O1; C7 H7 O3 S1 1-; 293 K
97QUKQES7.026.3125.5690.0091.6890.001131.64P21/n2.00C7 H19 Mn1 O9 S1 1+H12 Mn1 O6 2+; C7 H7 O3 S1 1-; at 293 K
98QUKQIW6.976.3025.2190.0091.3790.001107.68P21/n2.00C7 H19 Fe1 O9 S1 1+H12 Fe1 O6 2+; C7 H7 O3 S1 1-; at 293 K
99QUKQUI6.886.2824.8690.0091.6290.001073.65P21/n2.00C7 H19 Ni1 O9 S1 1+H12 Ni1 O6 2+; C7 H7 O3 S1 1-; at 100 K
100QUKQUI016.916.3024.9390.0090.7290.001085.78P21/n2.00C7 H19 Ni1 O9 S1 1+H12 Ni1 O6 2+; C7 H7 O3 S1 1-; at 150 K
101QUKQUI026.886.2824.8590.0091.2690.001074.14P21/n2.00C7 H19 Ni1 O9 S1 1+H12 Ni1 O6 2+; C7 H7 O3 S1 1-; 130 K
102QUVPUT16.006.3016.8890.00112.4190.001571.78P21/n4.00C13 H23 N1 O4 S1 Si1C6 H16 N1 O1 Si1 1+; C7 H7 O3 S1 1-; at 193 K
103QUYKEB22.9322.935.9590.0090.0090.003126.59I-48.00C15 H18 N2 O4 S1C7 H7 O3 S1 1-; H2 O1; C8 H9 N2 1+; at 293 K
104RALPUQ6.417.2915.6597.2392.62105.20697.76P-12.00C10 H16 N6 O4 S1C3 H7 N6 1+; C7 H7 O3 S1 1-; H2 O1; at 293 K
105RITBUT13.035.3622.3290.0099.1890.001540.53P21/n4.00C15 H19 N1 O5 S1C8 H12 N1 O2 1+; C7 H7 O3 S1 1-; at 100 K
106SAHCAG6.418.8732.5990.0090.0090.001853.55P2121214.00C17 H27 N1 O5 S1C7 H7 O3 S1 1-; C10 H18 N1 O1 1+; H2 O1; at 293 K
107SALQIG27.927.4713.3190.0090.0090.002775.53Pna218.00C24 H26 N6 O10 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C5 H6 N3 O2 1+; C5 H6 N3 O2 1+; at 296.2 K
108SEYWUP9.858.1228.0590.0090.0090.002242.51Pbca8.00C9 H13 N1 O5 S1C7 H7 O3 S1 1-; C2 H6 N1 O2 1+; at 293 K
109TODGIE12.2313.4116.3390.0090.0090.002680.05Pbca8.00C13 H13 N3 O3 S1C7 H7 O3 S1 1-; C6 H6 N3 1+; 295 K
110TOLSAM5.887.4320.0990.0097.9590.00869.43P21/c4.00C7 H10 O4 S1C7 H7 O3 S1 1-; H3 O1 1+; None
111TOLSAM0120.436.277.0690.0090.0090.00904.03Pna214.00C7 H10 O4 S1C7 H7 O3 S1 1-; H3 O1 1+; None
112TOLSAM035.897.4420.1390.0098.0990.00872.87P21/c4.00C7 H10 O4 S1C7 H7 O3 S1 1-; H3 O1 1+; None
113TOLSAM125.887.4320.0990.0097.9590.00869.43P21/c4.00C7 H10 O4 S1C7 H7 O3 S1 1-; H3 O1 1+; None
114TOLSCV5.8525.717.3590.00105.4090.001065.77P21/c2.00C7 H19 Cu1 O9 S1 1+H12 Cu1 O6 2+; C7 H7 O3 S1 1-; None
115TUZJIJ9.716.4712.8290.00100.5290.00791.28P212.00C12 H21 N1 O6 S1C5 H12 N1 O2 1+; C7 H7 O3 S1 1-; H2 O1; 293 K
116ULAZUD6.4611.5922.5692.9894.0396.411672.38P-14.00C34 H50 N2 O6 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C10 H18 N1 1+; C10 H18 N1 1+; at 298 K
117UYUJUV8.9730.9710.1290.0090.7590.002812.27P21/c8.00C26 H36 N4 O6 S2C6 H11 N2 1+; C7 H7 O3 S1 1-; C6 H11 N2 1+; C7 H7 O3 S1 1-; 140 K
118UYUJUV018.9730.9310.1290.0090.8590.002805.50P21/c8.00C26 H36 N4 O6 S2C6 H11 N2 1+; C7 H7 O3 S1 1-; C6 H11 N2 1+; C7 H7 O3 S1 1-; 120 K
119UYUJUV028.9630.8710.1190.0090.9490.002796.42P21/c8.00C26 H36 N4 O6 S2C6 H11 N2 1+; C7 H7 O3 S1 1-; C6 H11 N2 1+; C7 H7 O3 S1 1-; 100 K
120UYUJUV039.0031.3310.1890.0090.2090.002869.83P21/c8.00C26 H36 N4 O6 S2C6 H11 N2 1+; C7 H7 O3 S1 1-; C6 H11 N2 1+; C7 H7 O3 S1 1-; 220 K
121UYUJUV048.9831.1810.1590.0090.3790.002841.62P21/c8.00C26 H36 N4 O6 S2C6 H11 N2 1+; C7 H7 O3 S1 1-; C6 H11 N2 1+; C7 H7 O3 S1 1-; 200 K
122UYUJUV058.9831.1210.1490.0090.5290.002834.86P21/c8.00C26 H36 N4 O6 S2C6 H11 N2 1+; C7 H7 O3 S1 1-; C6 H11 N2 1+; C7 H7 O3 S1 1-; 180 K
123UYUJUV068.9731.0410.1390.0090.6490.002821.79P21/c8.00C26 H36 N4 O6 S2C6 H11 N2 1+; C7 H7 O3 S1 1-; C6 H11 N2 1+; C7 H7 O3 S1 1-; 160 K
124VADDIN9.425.5728.2590.0090.9690.001482.69P21/n4.00C15 H15 N1 O6 S1C8 H8 N1 O3 1+; C7 H7 O3 S1 1-; at 110 K
125WEBCUB7.228.0226.2990.0090.0090.001521.94P21cn4.00C16 H17 N1 O3 S1C7 H7 O3 S1 1-; C9 H10 N1 1+; None
126WOFXUM7.6912.2930.3290.0090.0090.002865.49Pbca8.00C13 H14 N2 O5 S1C6 H7 N2 O2 1+; C7 H7 O3 S1 1-; at 296 K
127WUZDEC6.1512.2613.7189.9693.0096.361025.08P-12.00C17 H29.5 N2 O7 S1C7 H7 O3 S1 1-; C5 H11 N1 O2; C5 H11.5 N1 O2 1+; 270 K
128WUZDIG6.2013.8124.4590.0091.9190.002093.66P21/c4.00C17 H31.5 N2 O8 S1C7 H7 O3 S1 1-; H2 O1; C5 H11.5 N1 O2 1+; C5 H11 N1 O2; 120 K
129WUZDIG016.2313.9724.5790.0092.2290.002138.59P21/c4.00C17 H32 N2 O8 S1C7 H7 O3 S1 1-; H2 O1; C5 H12 N1 O2 1+; C5 H11 N1 O2; 250 K
130WUZDIG026.2414.0324.5790.0092.3990.002150.11P21/c4.00C17 H32 N2 O8 S1C7 H7 O3 S1 1-; H2 O1; C5 H12 N1 O2 1+; C5 H11 N1 O2; 315 K
131XAYYIG26.5316.659.9590.0096.8390.004360.99P21/c8.00C38 H50 N10 O12 S4C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C5 H11 N5 2+; C5 H11 N5 2+; at 110 K
132XEQHIK8.5326.207.4990.0091.2290.001673.17P21/c4.00C16 H22 N2 O4 S1C7 H7 O3 S1 1-; C9 H15 N2 O1 1+; None
133XOJMEQ7.915.6924.1290.0098.3290.001073.20P21/n4.00C10 H12 N2 O3 S1C7 H7 O3 S1 1-; C3 H5 N2 1+; at 120 K
134XOJQOE23.767.105.6990.0090.0090.00960.95Pna214.00C8 H13 N1 O3 S1C7 H7 O3 S1 1-; C1 H6 N1 1+; at 120 K
135XOJTIB6.1310.2513.7498.2793.8594.42850.21P-12.00C15 H27 N1 O3 S1C7 H7 O3 S1 1-; C8 H20 N1 1+; at 120 K
136XOJZON13.735.8715.4290.00115.6090.001120.14P21/c4.00C9 H15 N1 O4 S1C7 H7 O3 S1 1-; C2 H8 N1 O1 1+; 120 K
137XOMTUP12.436.8015.1790.0098.4290.001268.36P21/c4.00C10 H15 N1 O5 S1C3 H8 N1 O2 1+; C7 H7 O3 S1 1-; at 293 K
138XOMTUP0112.386.7215.1590.0097.8990.001247.26P21/c4.00C10 H15 N1 O5 S1C3 H8 N1 O2 1+; C7 H7 O3 S1 1-; at 200 K
139XOMTUP0215.056.6624.7090.0097.2490.002455.38P21/n8.00C20 H30 N2 O10 S2C3 H8 N1 O2 1+; C7 H7 O3 S1 1-; C3 H8 N1 O2 1+; C7 H7 O3 S1 1-; at 100 K
140XOPCUC13.556.9115.5390.00110.2790.001363.27P21/c4.00C12 H15 N3 O3 S1C7 H7 O3 S1 1-; C5 H8 N3 1+; at 293 K
141YAGNEB14.546.4914.5590.0091.4390.001373.47P21/n4.00C13 H14 F1 N1 O3 S1C7 H7 O3 S1 1-; C6 H7 F1 N1 1+; at 173 K
142YAGNIF12.786.7816.1790.00105.0890.001352.72P21/c4.00C13 H14 Cl1 N1 O3 S1C7 H7 O3 S1 1-; C6 H7 Cl1 N1 1+; at 298 K
143YAVPOA8.9927.488.8190.0090.5290.002176.30P21/c4.00C18 H28 N2 O6 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C4 H14 N2 2+; None
144YAVPUG6.037.5312.4197.4491.65101.98545.96P-11.00C11 H21 N2 O3 S1 1+C7 H7 O3 S1 1-; C4 H14 N2 2+; None
145YIKCOM6.379.0411.8593.1690.3092.88680.46P-12.00C14 H15 N1 O5 S1C7 H7 O3 S1 1-; C7 H8 N1 O2 1+; at 100 K
146YUQCIX5.789.0313.3590.0096.3490.00691.61P212.00C14 H17 N1 O3 S1C7 H7 O3 S1 1-; C7 H10 N1 1+; at 293 K
147YUQCIX015.698.9613.2590.0097.1190.00670.26P212.00C14 H17 N1 O3 S1C7 H7 O3 S1 1-; C7 H10 N1 1+; at 120 K
148ZAQREO14.578.8119.7490.00108.9390.002396.38P21/c4.00C22 H30 N4 O6 S2C8 H16 N4 2+; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; at -100 deg.C
149ZARBOM5.458.8030.2390.0092.8490.001449.32P214.00C24 H34 N2 O14 S2C7 H7 O3 S1 1-; C5 H10 N1 O4 1+; C7 H7 O3 S1 1-; C5 H10 N1 O4 1+; 295 K
150ZEDTIO5.648.5626.1890.0090.0090.001265.38P2121214.00C10 H15 N1 O5 S1C7 H7 O3 S1 1-; C3 H8 N1 O2 1+; 293 K
151ZIJDAZ5.277.3738.2090.0090.0090.001483.67P2121214.00C13 H17 N3 O5 S1C7 H7 O3 S1 1-; C6 H10 N3 O2 1+; at 293 K
152ZNATOS25.246.296.9890.0091.3090.001108.74P21/n2.00C7 H19 O9 S1 Zn1 1+H12 O6 Zn1 2+; C7 H7 O3 S1 1-; None
153ZNATOS016.966.2725.2390.0091.4390.001100.74P21/n2.00C7 H19 O9 S1 Zn1 1+H12 O6 Zn1 2+; C7 H7 O3 S1 1-; at 293 K
154ZOYGAV6.888.9011.9371.6980.1280.71678.68P-12.00C12 H16 N2 O3 S1C7 H7 O3 S1 1-; C5 H9 N2 1+; None
155ZOYGEZ10.199.5617.6490.0090.9290.001717.10P21/n4.00C17 H18 N2 O3 S1C7 H7 O3 S1 1-; C10 H11 N2 1+; None
156ZOYGID6.908.8111.6568.8875.0380.96636.56P-12.00C11 H14 N2 O3 S1C7 H7 O3 S1 1-; C4 H7 N2 1+; None
157ZOYGOJ9.019.5329.2290.0096.7590.002491.45P21/c8.00C22 H28 N4 O6 S2C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C4 H7 N2 1+; C4 H7 N2 1+; None
158ZZZNLI016.956.2825.3690.0091.7790.001106.19P21/n2.00C7 H19 Mg1 O9 S1 1+H12 Mg1 O6 2+; C7 H7 O3 S1 1-; at 293 K
159TAXXOI6.7112.5517.2990.0090.0090.001456.27P2121214.00C13 H15 N3 O5 S1C7 H7 O3 S1 1-; C6 H8 N3 O2 1+; 293 K
160TAYYUQ9.686.9517.0090.0098.8790.001130.30P21/n2.00C15 H21 N2 O3 S1 1+C7 H7 O3 S1 1-; C8 H14 N2 2+; 293 K
161ZEFPUY9.6117.3828.6690.0097.3890.004748.13P21/c8.00C42 H56.938 N8 O12.469 S4C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C7 H7 O3 S1 1-; C7 H14 N4 2+; C7 H14 N4 2+; H0.938 O0.469; 161 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(C(S)C)CC

-------------------------------------
0
2.76
5.53
8.29
11.06
13.82
16.58
19.35
22.11
24.87
27.64
160: TAYYUQ.cif
54: LIVCID.cif
160: TAYYUQ.cif
54: LIVCID.cif
65: MERMOL.cif
64: MERMAX.cif
65: MERMOL.cif
66: MERNUS.cif
64: MERMAX.cif
67: MERPAA.cif
66: MERNUS.cif
53: LIVCEZ.cif
67: MERPAA.cif
89: PIGHAP.cif
52: LIMPUS.cif
89: PIGHAP.cif
14: DILFIN.cif
15: DILFIN01.cif
37: HIBCAW.cif
38: HIBCAW01.cif
87: PAVNOR.cif
13: DIJYIF.cif
8: BAPJIM01.cif
87: PAVNOR.cif
7: BAPJIM.cif
8: BAPJIM01.cif
109: TODGIE.cif
91: POKLUY01.cif
109: TODGIE.cif
24: EDADUI.cif
71: MQNLZD10.cif
23: ECAYUC.cif
71: MQNLZD10.cif
55: LIVVIW.cif
60: MAPPAW.cif
141: YAGNEB.cif
139: XOMTUP02.cif
141: YAGNEB.cif
138: XOMTUP01.cif
139: XOMTUP02.cif
137: XOMTUP.cif
138: XOMTUP01.cif
103: QUYKEB.cif
96: QOPHIO.cif
56: LIVVIW01.cif
96: QOPHIO.cif
39: HOFSAX.cif
47: KERMID.cif
49: KUDXIS.cif
39: HOFSAX.cif
75: MUYSIK.cif
49: KUDXIS.cif
151: ZIJDAZ.cif
75: MUYSIK.cif
115: TUZJIJ.cif
151: ZIJDAZ.cif
145: YIKCOM.cif
102: QUVPUT.cif
145: YIKCOM.cif
40: HOLGIZ.cif
102: QUVPUT.cif
159: TAXXOI.cif
72: MUNKEM.cif
159: TAXXOI.cif
146: YUQCIX.cif
147: YUQCIX01.cif
107: SALQIG.cif
82: OCTAMC.cif
107: SALQIG.cif
127: WUZDEC.cif
43: IYUFUE.cif
128: WUZDIG.cif
127: WUZDEC.cif
130: WUZDIG02.cif
128: WUZDIG.cif
129: WUZDIG01.cif
130: WUZDIG02.cif
6: AZULIR.cif
9: BEVLET.cif
6: AZULIR.cif
9: BEVLET.cif
5: AXOFIE.cif
0: ABACOX.cif
5: AXOFIE.cif
4: ATINIB.cif
2: AFITOA.cif
4: ATINIB.cif
1: AFADIU.cif
3: AJEQOV.cif
73: MUNKIQ.cif
125: WEBCUB.cif
73: MUNKIQ.cif
142: YAGNIF.cif
125: WEBCUB.cif
84: ORAYOX.cif
142: YAGNIF.cif
11: COGNUJ.cif
84: ORAYOX.cif
126: WOFXUM.cif
140: XOPCUC.cif
35: HELJAL.cif
140: XOPCUC.cif
85: OXUGIZ.cif
161: ZEFPUY.cif
85: OXUGIZ.cif
157: ZOYGOJ.cif
161: ZEFPUY.cif
136: XOJZON.cif
46: KEMHIV.cif
136: XOJZON.cif
77: NIQRUB01.cif
104: RALPUQ.cif
76: NIQRUB.cif
77: NIQRUB01.cif
135: XOJTIB.cif
135: XOJTIB.cif
70: MOCCUE.cif
68: MEXCEZ.cif
70: MOCCUE.cif
116: ULAZUD.cif
68: MEXCEZ.cif
132: XEQHIK.cif
116: ULAZUD.cif
36: HEPAMC.cif
132: XEQHIK.cif
156: ZOYGID.cif
26: EFUXOT.cif
154: ZOYGAV.cif
156: ZOYGID.cif
69: MIKYEL.cif
121: UYUJUV04.cif
120: UYUJUV03.cif
121: UYUJUV04.cif
123: UYUJUV06.cif
122: UYUJUV05.cif
123: UYUJUV06.cif
118: UYUJUV01.cif
119: UYUJUV02.cif
117: UYUJUV.cif
118: UYUJUV01.cif
10: CEHBAU.cif
63: MAPTAA.cif
10: CEHBAU.cif
92: QAFROH.cif
63: MAPTAA.cif
62: MAPSON.cif
92: QAFROH.cif
32: GEHLOV.cif
61: MAPPEA.cif
32: GEHLOV.cif
27: EROWAK.cif
61: MAPPEA.cif
17: DUMKIF.cif
29: FESCAI.cif
17: DUMKIF.cif
12: COJWIJ.cif
29: FESCAI.cif
106: SAHCAG.cif
28: FAYTEG.cif
16: DOJMOF.cif
106: SAHCAG.cif
42: IXATAC.cif
19: DUTKAF.cif
42: IXATAC.cif
44: JABYUJ.cif
25: EFUXEJ.cif
44: JABYUJ.cif
148: ZAQREO.cif
83: OLEGUI.cif
31: FOTLOQ.cif
148: ZAQREO.cif
143: YAVPOA.cif
108: SEYWUP.cif
143: YAVPOA.cif
131: XAYYIG.cif
155: ZOYGEZ.cif
48: KETSUY.cif
80: NOTXAX.cif
150: ZEDTIO.cif
90: POKLUY.cif
150: ZEDTIO.cif
78: NOFXEL.cif
90: POKLUY.cif
133: XOJMEQ.cif
78: NOFXEL.cif
51: LAXQAC.cif
133: XOJMEQ.cif
74: MUVZUY.cif
95: QONVEW.cif
50: LAQDIR.cif
95: QONVEW.cif
149: ZARBOM.cif
94: QOGRIN.cif
86: PAVKOO.cif
149: ZARBOM.cif
81: OBUYER.cif
86: PAVKOO.cif
45: KALJIT.cif
81: OBUYER.cif
144: YAVPUG.cif
114: TOLSCV.cif
144: YAVPUG.cif
134: XOJQOE.cif
114: TOLSCV.cif
134: XOJQOE.cif
99: QUKQUI.cif
101: QUKQUI02.cif
99: QUKQUI.cif
100: QUKQUI01.cif
101: QUKQUI02.cif
59: LIYYAT02.cif
97: QUKQES.cif
59: LIYYAT02.cif
152: ZNATOS.cif
98: QUKQIW.cif
152: ZNATOS.cif
158: ZZZNLI01.cif
153: ZNATOS01.cif
58: LIYYAT01.cif
158: ZZZNLI01.cif
57: LIYYAT.cif
58: LIYYAT01.cif
93: QERWOA.cif
79: NOTWUQ.cif
18: DUMYIU.cif
79: NOTWUQ.cif
30: FIGCII.cif
105: RITBUT.cif
34: HELHUD01.cif
33: HELHUD.cif
34: HELHUD01.cif
124: VADDIN.cif
21: DUTZEX02.cif
22: DUTZEX03.cif
21: DUTZEX02.cif
111: TOLSAM01.cif
22: DUTZEX03.cif
20: DUTZEX01.cif
111: TOLSAM01.cif
113: TOLSAM12.cif
112: TOLSAM03.cif
110: TOLSAM.cif
113: TOLSAM12.cif



See similarity matrix here.

[11]
infolargest molecule: C17 H19 F2 N2 1+
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABADAK8.2335.5410.1590.00112.9390.002735.20P214.00C64 H64 F4 N4 O4C17 H19 F2 N2 1+; C17 H19 F2 N2 1+; C15 H13 O2 1-; C15 H13 O2 1-; at 200 K
1AZOTOZ8.9411.8323.0990.00105.7290.002351.27P21/c4.00C23 H21 F2 N5 O7C17 H19 F2 N2 1+; C6 H2 N3 O7 1-; at 200 K
2DECFEY9.7118.2727.2290.0090.0090.004830.50Pbca8.00C25 H26 F2 N2 O8C17 H20 F2 N2 2+; C4 H3 O4 1-; C4 H3 O4 1-; at 130 K
3QEDTEA12.168.8613.8690.0093.3690.001489.72P21/c4.00C17 H18 F2 N2C17 H18 F2 N2; at 130 K
4YAWDUX8.8133.559.4590.00108.7290.002644.49P21/c4.00C21 H22 Cl6 F2 N2 O5C2 Cl3 O2 1-; C2 Cl3 O2 1-; C17 H20 F2 N2 2+; H2 O1; at 130 K
5YAXROG33.1610.3020.1190.00124.4590.005662.60C2/c8.00C31 H30 F2 N2 O6C17 H19 F2 N2 1+; C7 H6 O3; C7 H5 O3 1-; at 130 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1(CCC(CC1)C)F

-------------------------------------
0
3.71
7.42
11.14
14.85
18.56
22.27
25.98
29.69
33.41
37.12
5: YAXROG.cif
3: QEDTEA.cif
1: AZOTOZ.cif
3: QEDTEA.cif
4: YAWDUX.cif
2: DECFEY.cif
0: ABADAK.cif
4: YAWDUX.cif



See similarity matrix here.

[12]
infolargest molecule: C15 H12 N2 O2
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABADIS10.4414.368.2990.0096.9290.001233.49P21/c4.00C15 H12 N2 O2C15 H12 N2 O2; at 293 K
1ABADIS015.7012.6617.6090.0090.0090.001269.35P2121214.00C15 H12 N2 O2C15 H12 N2 O2; at 293 K
2ABADIS0216.7019.8615.3490.00102.0190.004978.55P21/c16.00C60 H48 N8 O8C15 H12 N2 O2; C15 H12 N2 O2; C15 H12 N2 O2; C15 H12 N2 O2; at 293 K
3OSEXUG4.9615.8318.9090.00101.5490.001454.25P21/c4.00C15 H15 Cl1 N2 O3C15 H13 N2 O2 1+; H2 O1; Cl1 1-; at 100 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1(N(C)CNC1C)CC

-------------------------------------
0
5.74
11.48
17.23
22.97
28.71
34.45
40.19
45.93
51.68
57.42
3: OSEXUG.cif
1: ABADIS01.cif
3: OSEXUG.cif
0: ABADIS.cif
2: ABADIS02.cif



See similarity matrix here.

[13]
infolargest molecule: C6 H9 N2 O2 S1 1+
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABADOY14.158.188.6990.00107.1390.00961.33Cc4.00C6 H9 N3 O5 S1C6 H9 N2 O2 S1 1+; N1 O3 1-; at 293 K
1AFUNUM4.9210.519.8190.0093.7290.00506.17P212.00C6 H9 Cl1 N2 O6 S1C6 H9 N2 O2 S1 1+; Cl1 O4 1-; at 293 K
2HALTOE9.759.449.8590.0098.1490.00897.56P21/c2.00C6 H9 F6 N2 O2 S1 Si1 1-C6 H9 N2 O2 S1 1+; F6 Si1 2-; at 293 K
3HUWHEO8.029.179.6674.0886.2570.88645.06P-12.00C11 H12 N4 O5 S1C6 H8 N2 O2 S1; C5 H4 N2 O3; 100 K
4MOPHAC4.8010.8610.3990.00101.0790.00531.62Pc2.00C6 H11 N2 O6 P1 S1C6 H9 N2 O2 S1 1+; H2 O4 P1 1-; 294 K
5NASUAM9.1910.589.1590.0090.0090.00889.66Pca214.00C6 H9 N2 Na1 O3 S1C6 H7 N2 O2 S1 1-; Na1 1+; H2 O1; None
6NUMHIO7.1013.1315.3490.0090.0090.001429.19P2121214.00C12 H19 N3 O3 S1C6 H11 N1 O1; C6 H8 N2 O2 S1; 298 K
7SULAMD5.6518.5114.7990.0090.0090.001547.10Pbca8.00C6 H8 N2 O2 S1C6 H8 N2 O2 S1; None
8SULAMD019.009.0210.0590.00111.5090.00758.67P21/c4.00C6 H8 N2 O2 S1C6 H8 N2 O2 S1; None
9SULAMD027.9512.957.7990.00106.5090.00768.68P21/c4.00C6 H8 N2 O2 S1C6 H8 N2 O2 S1; None
10SULAMD038.979.0110.0490.00111.4390.00755.26P21/c4.00C6 H8 N2 O2 S1C6 H8 N2 O2 S1; None
11SULAMD048.979.0110.0490.00111.4390.00755.26P21/c4.00C6 H8 N2 O2 S1C6 H8 N2 O2 S1; None
12SULAMD055.6218.5014.7990.0090.0090.001537.81Pbca8.00C6 H8 N2 O2 S1C6 H8 N2 O2 S1; None
13SULAMD068.969.0010.0490.00111.5190.00753.51P21/c4.00C6 H8 N2 O2 S1C6 H8 N2 O2 S1; at 293 K
14SULAMD078.878.929.9690.00110.4090.00738.27P21/c4.00C6 H8 N2 O2 S1C6 H8 N2 O2 S1; at 150 K
15SULAMD0814.605.5718.4890.0090.0090.001503.61Pbca8.00C6 H8 N2 O2 S1C6 H8 N2 O2 S1; at 150 K
16SULAMD107.8212.997.6290.00104.9790.00748.22P21/c4.00C6 H8 N2 O2 S1C6 H8 N2 O2 S1; at 150 K
17SULAMD119.718.6817.8990.0090.0090.001507.03Pbca8.00C6 H8 N2 O2 S1C6 H8 N2 O2 S1; at 150 K
18SULAMD1214.785.6718.4990.0090.0090.001550.10Pbca8.00C6 H8 N2 O2 S1C6 H8 N2 O2 S1; 293 K
19SULAMH106.027.3619.2690.0090.0090.00853.36P2121214.00C6 H10 N2 O3 S1C6 H8 N2 O2 S1; H2 O1; None
20TUQJAR7.467.7331.6990.0090.0090.001827.34Pbnb8.00C6 H9 Cl1 N2 O2 S1C6 H9 N2 O2 S1 1+; Cl1 1-; at 298 K
21WIGNAD9.659.7618.5890.0090.0090.001750.46Pbcn4.00C6 H9 N2 O6 S2 1-C6 H9 N2 O2 S1 1+; O4 S1 2-; at 293 K
22XIFNAC0110.228.8316.6690.0099.0990.001484.58P21/c4.00C12 H19 N3 O4 S1C6 H11 N1 O2; C6 H8 N2 O2 S1; at 293 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(C(C)S)CC

-------------------------------------
0
2.99
5.98
8.97
11.96
14.94
17.93
20.92
23.91
26.90
29.89
20: TUQJAR.cif
6: NUMHIO.cif
20: TUQJAR.cif
19: SULAMH10.cif
0: ABADOY.cif
19: SULAMH10.cif
1: AFUNUM.cif
4: MOPHAC.cif
21: WIGNAD.cif
2: HALTOE.cif
21: WIGNAD.cif
15: SULAMD08.cif
17: SULAMD11.cif
12: SULAMD05.cif
15: SULAMD08.cif
18: SULAMD12.cif
12: SULAMD05.cif
7: SULAMD.cif
18: SULAMD12.cif
22: XIFNAC01.cif
16: SULAMD10.cif
9: SULAMD02.cif
16: SULAMD10.cif
14: SULAMD07.cif
3: HUWHEO.cif
8: SULAMD01.cif
14: SULAMD07.cif
13: SULAMD06.cif
8: SULAMD01.cif
11: SULAMD04.cif
13: SULAMD06.cif
10: SULAMD03.cif
11: SULAMD04.cif



See similarity matrix here.

[14]
infolargest molecule: C10 H6 O6 S2 2-
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAJAQ12.007.309.1590.0096.0090.00796.09P21/c2.00C14 H18 N2 O6 S2C10 H6 O6 S2 2-; C4 H12 N2 2+; at 293 K
1AZULEN9.279.8810.26109.59115.7998.39748.30P-11.00C19 H22 N1 O7 S2 1-C9 H14 N1 1+; C10 H6 O6 S2 2-; H2 O1; at 293 K
2CACFAP9.9510.2811.6795.58106.8694.511130.50P-12.00C26 H30 Co1 N2 O19 S4 2-C6 H16 Co1 N2 O6 2+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; H2 O1; at 298 K
3CEHFIG8.049.409.51105.79103.30106.50624.75P-11.00C18 H15 N2 O6 S2 1-C8 H9 N2 1+; C10 H6 O6 S2 2-; at 298 K
4DIWLAX10.8310.9116.4777.3074.4863.111662.05P-12.00C29 H42 N18 O17 S4 2-C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C3 H7 N6 1+; C3 H7 N6 1+; C3 H6 N6; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; at 295 K
5DOWTEQ8.789.3411.7097.23101.5790.37932.18P-12.00C23 H28 N4 O13 S4 2-C2 H8 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; H2 O1; at 293 K
6DOWTIU8.919.2511.4180.0581.2188.06914.91P-12.00C24 H28 N4 O12 S4 2-C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; C3 H10 N1 1+; at 293 K
7DOWTUG12.659.4115.8990.0098.6790.001870.21P21/c4.00C24 H28 N4 O12 S4 2-C3 H10 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; at 293 K
8DOWVAO12.2810.3716.8090.0093.8990.002133.83P21/c4.00C25 H30 N4 O12 S4 2-C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; C4 H12 N1 1+; at 293 K
9DOWVES7.938.0614.0181.2584.4787.88880.66P-12.00C24 H23 N5 O12 S4 2-C3 H5 N2 1+; C10 H6 O6 S2 2-; C1 H6 N3 1+; C10 H6 O6 S2 2-; at 293 K
10DOWVIW8.148.4812.9087.4280.5584.57873.46P-12.00C24 H23 N5 O12 S4 2-C10 H6 O6 S2 2-; C3 H5 N2 1+; C10 H6 O6 S2 2-; C1 H6 N3 1+; at 293 K
11DOWVOC8.088.2314.1687.7478.0389.80920.41P-12.00C26 H24 N4 O12 S4 2-C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C5 H6 N1 1+; C1 H6 N3 1+; 293 K
12DOWVOC018.068.2114.1292.26101.9490.14912.88P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 258 K
13DOWVOC028.068.2114.1292.27101.9690.10912.48P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 263 K
14DOWVOC038.068.2114.1292.27101.9890.07913.95P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 268 K
15DOWVOC048.068.2114.1292.27101.9890.04913.22P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 273 K
16DOWVOC058.058.2114.1292.24101.9690.02911.90P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 278 K
17DOWVOC287.968.1314.0492.1199.2290.53895.99P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 153 K
18DOWVOC298.068.2114.1292.24101.9789.98914.37P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 283 K
19DOWVOC307.978.1314.0592.1299.2590.52897.48P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 158 K
20DOWVOC317.988.1514.0892.1499.2790.52902.59P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 163 K
21DOWVOC327.988.1414.0792.1499.3190.53901.13P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 168 K
22DOWVOC337.988.1414.0792.1899.4090.53901.17P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 178 K
23DOWVOC347.998.1514.0992.2099.4490.52904.78P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 183 K
24DOWVOC357.988.1414.0692.2199.5290.52899.62P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 188 K
25DOWVOC368.008.1514.0992.2299.5990.53905.27P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 193 K
26DOWVOC378.008.1514.0992.2499.6990.54905.13P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 198 K
27DOWVOC388.038.1814.1492.2899.8190.53913.98P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 203 K
28DOWVOC398.018.1514.1092.29100.0090.54905.98P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 208 K
29DOWVOC408.048.1714.1392.31100.3190.54912.64P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 213 K
30DOWVOC418.048.1714.1192.30101.3490.44908.45P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 218 K
31DOWVOC428.048.1814.1192.28101.5990.38908.09P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 223 K
32DOWVOC438.048.1814.1192.28101.7090.34908.29P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 228 K
33DOWVOC448.058.1914.1192.27101.7890.29909.42P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 233 K
34DOWVOC458.058.1914.1192.27101.8290.26909.79P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 238 K
35DOWVOC468.058.2014.1192.27101.8690.23910.48P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 243 K
36DOWVOC478.068.2014.1292.27101.8990.20912.34P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 248 K
37DOWVOC488.058.2014.1192.27101.9290.17911.06P-12.00C26 H24 N4 O12 S4 2-C5 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; 253 K
38DOWVUI19.1913.177.9490.0090.0090.002007.56Pnma4.00C15 H19 N5 O7 S2H2 O1; C10 H6 O6 S2 2-; C1 H5 N3 1+; C4 H6 N2 1+; at 293 K
39DOWWAP18.7113.228.1290.0090.0090.002009.62Pnma4.00C16 H20 N5 O7 S2C5 H7 N2 1+; C1 H5 N3 1+; C10 H6 O6 S2 2-; H2 O1; at 293 K
40DUCTOM7.3910.4611.74102.06102.66110.25790.25P-11.00C22 H18 N5 O6 S2 1-C12 H12 N5 1+; C10 H6 O6 S2 2-; at 298 K
41EFUZUC11.627.0617.3190.0091.1490.001420.19P21/n2.00C20 H18 N1 O7 S2 1-C10 H10 N1 1+; C10 H6 O6 S2 2-; H2 O1; at 298 K
42ETIGET9.816.6815.6590.0097.9690.001015.33P2/c2.00C20 H18 N2 O7 S2C10 H6 O6 S2 2-; H2 O1; C10 H10 N2 2+; at 298 K
43EVIDIX9.798.9010.4190.00104.3390.00878.90P21/c2.00C12 H14 N1 O7 S2 1-C10 H6 O6 S2 2-; C2 H8 N1 O1 1+; at 293 K
44FAJVAN7.8915.7520.1090.0090.0090.002497.59P2121214.00C22 H26 N4 O8 S3C12 H18 N4 O1 S1 2+; C10 H6 O6 S2 2-; H2 O1; None
45FAXYOT14.7410.8814.0890.0096.9190.002241.45P21/c4.00C30 H28 N2 O16 S4 2-C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C5 H6 N1 O1 1+; C5 H6 N1 O1 1+; H2 O1; H2 O1; at 295 K
46FOGWUU13.246.669.6890.0092.2790.00853.11P21/c2.00C10 H18 O12 S2 Zn1H12 O6 Zn1 2+; C10 H6 O6 S2 2-; at 295 K
47GADNAD7.738.049.1580.6379.4386.53551.28P-11.00C15 H18 N1 O6 S2 1-C5 H12 N1 1+; C10 H6 O6 S2 2-; 298 K
48GAPWEB9.399.499.98109.3296.86119.59685.19P-11.00C18 H12 F3 N2 O6 S2 1-C10 H6 O6 S2 2-; C8 H6 F3 N2 1+; at 293 K
49GUQBOL5.4610.1410.7764.0184.8977.68523.23P11.00C16 H22 N2 O10 S2C10 H6 O6 S2 2-; C3 H8 N1 O2 1+; C3 H8 N1 O2 1+; 295 K
50GUQBUR8.7311.1112.4296.9394.06112.741094.01P12.00C32 H48 N4 O26 S4C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; H2 O1; H2 O1; C3 H8 N1 O3 1+; C3 H8 N1 O3 1+; C3 H8 N1 O3 1+; C3 H8 N1 O3 1+; 295 K
51GUQCAY5.7211.6212.2964.7089.4377.47717.04P11.00C28 H30 N2 O10 S2C10 H6 O6 S2 2-; C9 H12 N1 O2 1+; C9 H12 N1 O2 1+; 295 K
52GUQCEC7.639.0510.8373.9679.0687.71705.92P11.00C28 H30 N2 O12 S2C10 H6 O6 S2 2-; C9 H12 N1 O3 1+; C9 H12 N1 O3 1+; 295 K
53GUQCIG8.9810.7612.6598.0994.30112.551105.44P12.00C32 H43.172 N4 O22 S7.586C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C6 H14 N2 O4 S2 2+; C6 H13.172 N2 O4 S1.586 2+; H2 O1; H2 O1; 295 K
54GUQJUZ6.5811.6113.9597.9692.4095.981047.39P11.00C30 H60 N4 O18 S2C10 H6 O6 S2 2-; H2 O1; H2 O1; H2 O1; H2 O1; C5 H11 N1 O2; C5 H12 N1 O2 1+; C5 H11 N1 O2; C5 H12 N1 O2 1+; 295 K
55GUQKAG5.4111.5635.7190.0090.0090.002234.58P2121214.00C18 H26 N2 O12 S2C10 H6 O6 S2 2-; C4 H10 N1 O3 1+; C4 H10 N1 O3 1+; 295 K
56GUQKEK6.3410.0312.1875.5980.1788.49738.82P11.00C22 H38 N2 O12 S2C10 H6 O6 S2 2-; H2 O1; H2 O1; C6 H14 N1 O2 1+; C6 H14 N1 O2 1+; 295 K
57GUQKIO7.0919.2519.6690.0090.0090.002682.57P2121214.00C22 H36 N2 O11 S2C10 H6 O6 S2 2-; H2 O1; C6 H14 N1 O2 1+; C6 H14 N1 O2 1+; 295 K
58GUQKOU7.699.5712.00111.39102.6698.47776.79P11.00C22 H42 N8 O13 S2C10 H6 O6 S2 2-; H2 O1; H2 O1; H2 O1; C6 H15 N4 O2 1+; C6 H15 N4 O2 1+; 295 K
59GUQKUA12.4612.4611.7190.0090.00120.001575.10P323.00C16 H21 N3 O10 S2C10 H6 O6 S2 2-; H2 O1; H2 O1; C6 H11 N3 O2 2+; 295 K
60GUQLAH8.8116.3714.7990.0093.8790.002126.89P214.00C32 H46 N6 O22 S4C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; C6 H11 N3 O2 2+; C6 H11 N3 O2 2+; 295 K
61HAYZEN9.1612.1010.0590.00100.1090.001097.23P21/n2.00C13 H16 N1 O8 S2 1-C10 H6 O6 S2 2-; H3 O1 1+; C3 H7 N1 O1; at 295 K
62HIBBEZ5.6610.3811.9791.3692.9299.27693.02P11.00C22 H32 N4 O12 S2C10 H6 O6 S2 2-; C6 H13 N2 O3 1+; C6 H13 N2 O3 1+; None
63HIBBOJ7.5121.2721.3390.0090.0090.003406.41C22214.00C19 H25 N2 O9 S2 1-C10 H6 O6 S2 2-; C9 H19 N2 O3 1+; None
64HIVDAS8.298.939.09107.70101.63111.97554.59P-11.00C16 H22 N4 Ni1 O10 S2C6 H16 N4 Ni1 O4 2+; C10 H6 O6 S2 2-; at 273 K
65HOMPOQ15.7212.3714.5190.00112.6490.002603.30C2/c4.00C26 H22.084 N4 O8.042 S2C16 H14.084 N4 O1.042 2+; C10 H6 O6 S2 2-; H2 O1; at 298 K
66IDAVAM8.0312.9211.6690.0099.2790.001193.38P21/n2.00C18 H26 Co1 N4 O10 S2C10 H6 O6 S2 2-; C8 H20 Co1 N4 O4 2+; at 293 K
67IRONIM13.206.679.6790.0092.1490.00849.86P21/c2.00C10 H18 Co1 O12 S2H12 Co1 O6 2+; C10 H6 O6 S2 2-; at 293 K
68IWOYAW7.267.3111.6974.9084.8160.57521.41P-11.00C11 H12 N3 O6 S2 1-C10 H6 O6 S2 2-; C1 H6 N3 1+; 100 K
69JAHCUR11.387.348.0090.00103.4390.00649.46P21/c2.00C10 H10 N1 O6 S2 1-C10 H6 O6 S2 2-; H4 N1 1+; at 298 K
70JAHDAY6.0619.2811.6290.0096.7290.001349.09P21/c2.00C17 H21 N4 O7 S2 1-C10 H6 O6 S2 2-; C7 H15 N4 O1 1+; at 298 K
71KAGSAP21.807.1613.2990.0090.0090.002073.23Pnma4.00C13 H23 Mg1 N1 O12 S2C10 H6 O6 S2 2-; C3 H17 Mg1 N1 O6 2+; 296 K
72KIVZOF11.8510.859.1390.00111.2790.001093.86P21/c2.00C13 H16 N3 O6 S2 1-C10 H6 O6 S2 2-; C3 H10 N3 1+; at 150 K
73KIXJUX7.9710.9113.8287.4385.8283.261188.72P-12.00C33 H32 N2 O14 S4 2-C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C13 H16 N2 2+; H2 O1; H2 O1; at 296 K
74KUJQIR5.309.8410.86108.57104.08101.07497.38P-11.00C13 H16 N1 O6 S2 1-C3 H10 N1 1+; C10 H6 O6 S2 2-; at 298 K
75LAPPOI7.617.7713.81103.4895.3692.95788.20P-11.00C14 H20 N3 O8 S2 1-C3 H8 O2; C1 H6 N3 1+; C10 H6 O6 S2 2-; at 127.2 K
76LAPPUO7.8219.237.4490.0090.0090.001118.64Pbam2.00C11 H12 N3 O6 S2 1-C1 H6 N3 1+; C10 H6 O6 S2 2-; at 123.2 K
77LAPQAV7.587.7713.81102.6795.1094.97786.34P-11.00C14 H20 N3 O8 S2 1-C3 H8 O2; C1 H6 N3 1+; C10 H6 O6 S2 2-; at 124.2 K
78LOMJUT7.278.189.52111.6291.8496.96520.24P-11.00C15 H13 N2 O6 S2 1-C10 H6 O6 S2 2-; C5 H7 N2 1+; at 296 K
79LOMKAA12.2912.6314.6190.0090.0090.002267.08Pbca4.00C15 H15 N2 O7 S2 1-C10 H6 O6 S2 2-; C5 H7 N2 1+; H2 O1; at 296 K
80LUMVAQ13.206.629.6090.0092.0090.00838.34P21/c2.00C10 H18 Ni1 O12 S2H12 Ni1 O6 2+; C10 H6 O6 S2 2-; at 293 K
81LUMVAQ0113.246.659.6190.0092.0090.00845.10P21/c2.00C10 H18 Ni1 O12 S2H12 Ni1 O6 2+; C10 H6 O6 S2 2-; at 293 K
82LUMVEU15.7013.0112.8590.00119.2690.002287.89C2/c4.00C14 H28 N4 Ni1 O9 S2C4 H20 N4 Ni1 O2 2+; C10 H6 O6 S2 2-; H2 O1; at 293 K
83LUMVIY8.9011.5411.9277.2574.0882.161144.25P-12.00C26 H36 N4 Ni1 O15 S4 2-C6 H22 N4 Ni1 O2 2+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; H2 O1; at 293 K
84LUMVOE10.3612.579.9990.00103.6090.001263.38P21/c2.00C18 H34 N6 Ni1 O7 S2C8 H26 N6 Ni1 2+; C10 H6 O6 S2 2-; H2 O1; at 293 K
85PATXUG12.1112.1914.8990.00113.2890.002018.98P21/n2.00C28 H27 N4 O15 S4 1-C10 H6 O6 S2 2-; C10 H8 O6 S2; C8 H11 N4 O2 1+; H2 O1; 296 K
86PATYAN6.9511.4012.9390.00103.3990.00996.85P21/c2.00C14 H12 N3 O7 S2 1-C10 H6 O6 S2 2-; C4 H6 N3 O1 1+; 296 K
87PAVBAR8.159.2614.1190.00108.0290.001012.69P21/c2.00C14 H18 N1 O6 S2 1-C4 H12 N1 1+; C10 H6 O6 S2 2-; at 293 K
88PAVFOJ7.138.189.9775.5875.1080.34540.70P-11.00C14 H15 N2 O7 S2 1-H2 O1; C10 H6 O6 S2 2-; C4 H7 N2 1+; at 293 K
89PAVHOM10.0613.2913.6990.0092.1290.001830.12Cc4.00C15 H17 N5 O8 S2C10 H6 O6 S2 2-; C5 H7 N5 2+; H2 O1; H2 O1; 296 K
90PAVHUS7.1611.8415.5690.0091.0290.001319.81P21/c2.00C14 H16 N3 O10 S2 1-C10 H6 O6 S2 2-; C4 H6 N3 O2 1+; H2 O1; H2 O1; 296 K
91PAVSAI18.109.1815.1590.00102.0690.002460.91C2/c4.00C16 H20 N1 O6 S2 1-C6 H14 N1 1+; C10 H6 O6 S2 2-; at 293 K
92PAWBOG12.048.8112.7190.00112.6290.001245.43P21/c2.00C16 H20 N1 O6 S2 1-C10 H6 O6 S2 2-; C6 H14 N1 1+; at 293 K
93PAWDUO8.3419.907.0790.0090.1490.001173.01P21/c2.00C17 H16 N1 O6 S2 1-C10 H6 O6 S2 2-; C7 H10 N1 1+; at 293 K
94PEFXIJ10.847.657.2690.0095.4190.00598.94P21/c2.00C10 H12 N2 O6 S2C10 H6 O6 S2 2-; H6 N2 2+; at 295 K
95PEFXOP28.307.0322.2490.00126.4390.003558.79C2/c4.00C22 H21 N2 O9 S3 1-C10 H6 O6 S2 2-; C12 H13 N2 O2 S1 1+; H2 O1; at 295 K
96PEFYAC25.487.507.9890.0091.1190.001523.79C2/c4.00C13 H18 N2 O6 S2C10 H6 O6 S2 2-; C3 H12 N2 2+; at 295 K
97PEFYEG17.7910.679.3090.00116.7290.001577.71C2/c4.00C14 H20 N2 O6 S2C10 H6 O6 S2 2-; C4 H14 N2 2+; at 295 K
98PEFYIK8.749.9213.6269.2772.6577.081045.17P-12.00C28 H30 N2 O14 S4 2-C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; H2 O1; H2 O1; C8 H14 N2 2+; at 295 K
99PEFYOQ39.147.277.8890.0092.9090.002240.32C2/c4.00C16 H15 N2 O6 S2 1-C10 H6 O6 S2 2-; C6 H9 N2 1+; at 295 K
100PEFYUW9.148.0212.6390.00109.4090.00873.40P2/n2.00C16 H16 N2 O6 S2C10 H6 O6 S2 2-; C6 H10 N2 2+; at 295 K
101PEFZAD13.3812.7113.9490.00118.3590.002086.72P21/c4.00C27 H30 N2 O15 S4 2-C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; H2 O1; H2 O1; H2 O1; C7 H12 N2 2+; at 295 K
102PEFZEH5.7514.0214.9583.9481.1384.371181.22P-12.00C32 H28 N2 O15 S5 2-C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C12 H14 N2 O2 S1 2+; H2 O1; at 295 K
103PUGBOJ11.198.238.4990.00100.1990.00769.59P21/c2.00C12 H16 N2 O6 S2C10 H6 O6 S2 2-; C2 H10 N2 2+; at 293 K
104PUGBOJ0111.198.238.5090.00100.2690.00770.27P21/c2.00C12 H16 N2 O6 S2C10 H6 O6 S2 2-; C2 H10 N2 2+; at 295 K
105QASDOE6.9312.3616.6572.2785.0177.851327.52P-12.00C26 H34 N12 O16 S4 2-C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C3 H7 N6 1+; C3 H7 N6 1+; H2 O1; H2 O1; H2 O1; H2 O1; at 293 K
106QASDUK7.1510.6414.7079.9076.5270.781021.00P-11.00C16 H27 N12 O10 S2 1-C10 H6 O6 S2 2-; C3 H6 N6; C3 H7 N6 1+; H2 O1; H2 O1; H2 O1; H2 O1; at 293 K
107QASFAS6.8210.6215.1794.7991.00100.951074.19P-11.00C16 H29 N12 O11 S2 1-C10 H6 O6 S2 2-; C3 H7 N6 1+; C3 H6 N6; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; at 293 K
108QEQDAS8.5713.6013.66114.2192.1398.091429.82P-12.00C40 H78 Cl1 Co2 N12 O15 S4 1+C10 H30 Co1 N6 3+; C10 H30 Co1 N6 3+; Cl1 1-; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; H2 O1; H2 O1; H2 O1; at 173 K
109QIXHAH8.659.0210.2665.2976.3166.79665.89P-11.00C16 H14 Ag1 N4 O6 S2 1-C6 H8 Ag1 N4 1+; C10 H6 O6 S2 2-; at 293 K
110QOQBUV8.098.308.9275.5089.9880.20570.60P-11.00C15 H15 N2 O6 S2 1-C5 H9 N2 1+; C10 H6 O6 S2 2-; at 293 K
111QOQCIK14.8011.0916.2490.0090.0090.002665.61Pbca4.00C19 H16 N1 O8 S2 1-C9 H8 N1 O1 1+; C10 H6 O6 S2 2-; H2 O1; at 298 K
112QUDWOD9.0126.588.3690.00114.7990.001818.27P21/c2.00C25 H21 N4 O7 S2 1-C15 H15 N4 O1 1+; C10 H6 O6 S2 2-; 298 K
113RABBOO9.8810.5111.8390.00104.6790.001187.57P21/c2.00C15 H21 N2 O6 S2 1-C5 H15 N2 1+; C10 H6 O6 S2 2-; 298 K
114RAKYOR13.206.709.6690.0092.3090.00853.25P21/c2.00C10 H18 Mg1 O12 S2C10 H6 O6 S2 2-; H12 Mg1 O6 2+; at 293 K
115RAKYOR0113.166.689.6490.0092.3590.00847.19P21/c2.00C10 H18 Mg1 O12 S2H12 Mg1 O6 2+; C10 H6 O6 S2 2-; 546 K
116REZGUZ21.0211.099.2190.0094.0090.002142.68C2/c4.00C14 H28 Co1 N4 O10 S2 2-C10 H6 O6 S2 2-; H2 O2; C4 H20 Co1 N4 O2; at 293 K
117ROFLEF5.3519.9211.1890.0095.7290.001184.84P21/n2.00C16 H20 N1 O6 S2 1-C6 H14 N1 1+; C10 H6 O6 S2 2-; at 298 K
118RUCFOL12.896.9915.6490.0098.7890.001394.00P212.00C26 H34 N2 O8 S2C10 H6 O6 S2 2-; C8 H12 N1 1+; C8 H12 N1 1+; H2 O1; H2 O1; at 173 K
119RUCFUR10.6911.2221.3990.0093.7490.002560.21P24.00C52 H60 N4 O12 S4C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C8 H12 N1 1+; C8 H12 N1 1+; C8 H12 N1 1+; C8 H12 N1 1+; at 173 K
120SAGDAH8.3410.5011.7490.00105.8190.00989.87P21/c2.00C13 H16 N1 O6 S2 1-C3 H10 N1 1+; C10 H6 O6 S2 2-; at 293 K
121SAHBOU10.008.8311.1890.0092.7990.00986.81P21/c2.00C13 H16 N1 O7 S2 1-C10 H6 O6 S2 2-; C3 H10 N1 O1 1+; at 293 K
122SIHBIV11.419.057.2090.00100.3690.00731.46P21/c2.00C10 H11 O8 S2 1-C10 H6 O6 S2 2-; H2 O1; H3 O1 1+; at 293 K
123SIHBIV019.127.1122.9590.0095.0890.001481.27C2/c4.00C10 H11 O8 S2 1-C10 H6 O6 S2 2-; H3 O1 1+; H2 O1; at 295 K
124SIHBIV029.077.0522.9490.0095.5490.001460.70P21/c4.00C10 H17 O10 S2 1+C10 H6 O6 S2 2-; H3 O1 1+; H3 O1 1+; H2 O1; H3 O1 1+; at 100 K
125SIHBIV0311.298.987.1690.0099.9790.00714.84P21/c2.00C10 H11 O8 S2 1-C10 H6 O6 S2 2-; H3 O1 1+; H2 O1; at 100 K
126SIHBIV0411.399.047.1890.00100.3390.00727.64P21/c2.00C10 H11 O8 S2 1-C10 H6 O6 S2 2-; H3 O1 1+; H2 O1; at 273 K
127SIHBIV0511.419.057.2090.00100.3890.00730.93P21/c2.00C10 H11 O8 S2 1-C10 H6 O6 S2 2-; H3 O1 1+; H2 O1; at 173 K
128SOCDOF8.218.5018.5990.85100.0995.661269.87P-12.00C26 H42 Cu1 N2 O19 S4 2-C6 H24 Cu1 N2 O4 2+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; H2 O1; H2 O1; H2 O1; 295 K
129SUYYUI20.0213.417.9290.0090.0090.002125.54Pnma4.00C19 H21.5 N2 O7 S2H3.5 N1 1+; C10 H6 O6 S2 2-; C9 H12 N1 O1 1+; 298 K
130TIXGIQ7.497.999.2190.68112.65101.51495.98P-11.00C12 H14 N1 O9 S2 1-C10 H6 O6 S2 2-; C2 H6 N1 O2 1+; H2 O1; None
131TUQNIC7.4440.898.1090.0090.0090.002464.67Cmc214.00C18 H26 N8 O6 S2C10 H6 O6 S2 2-; C1 H6 N3 1+; C1 H6 N3 1+; C6 H8 N2; at 173 K
132TUQNOI7.7221.447.4790.0090.0090.001236.15Pnnm2.00C17 H20 N5 O6 S2 1-C1 H6 N3 1+; C6 H8 N2; C10 H6 O6 S2 2-; at 173 K
133TUQNUO8.9319.847.6390.0090.0090.001352.72Pnnm2.00C19 H20 N5 O6 S2 1-C1 H6 N3 1+; C8 H8 N2; C10 H6 O6 S2 2-; at 173 K
134TUQPAW7.8918.727.4190.0090.0090.001094.24Pbam2.00C12 H16 N3 O7 S2 1-C10 H6 O6 S2 2-; C1 H6 N3 1+; C1 H4 O1; at 173 K
135TUQPEA7.8819.227.4290.0090.0090.001124.90Pbam2.00C14 H12 N3 O6 S2 1-C10 H6 O6 S2 2-; C3; C1 H6 N3 1+; at 173 K
136TUQPIE7.8519.047.4590.0090.0090.001112.80Pbam2.00C16 H12 N3 O6 S2 1-C1 H6 N3 1+; C5; C10 H6 O6 S2 2-; at 173 K
137UKETAF8.749.3210.1281.3864.8763.00664.01P-11.00C20 H36 Co1 N4 O9 S2C10 H28 Co1 N4 O2 2+; C10 H6 O6 S2 2-; H2 O1; at 293 K
138ULIQEN7.267.4410.7978.3573.3465.37504.99P-11.00C18 H20 N4 O7 S2C10 H6 O6 S2 2-; H2 O1; C8 H12 N4 2+; 175 K
139UMIQAK6.9412.0812.1690.0094.6890.001016.22P21/c2.00C16 H26 N2 O7 S2C6 H18 N2 2+; C10 H6 O6 S2 2-; H2 O1; 298 K
140XEPGII9.449.4422.1390.0090.0090.001970.78P412124.00C14 H24 Cu1 N4 O7 S2C4 H16 Cu1 N4 2+; H2 O1; C10 H6 O6 S2 2-; None
141XEPHEF10.379.1823.8890.0096.6490.002259.25P21/n4.00C22 H54 Cu2 N8 O10 S2 2+C6 H24 Cu1 N4 O2 2+; C6 H24 Cu1 N4 O2 2+; C10 H6 O6 S2 2-; None
142XEPHIJ8.498.749.1992.3194.94113.56621.09P-11.00C18 H36 Cu1 N4 O9 S2C8 H28 Cu1 N4 O2 2+; C10 H6 O6 S2 2-; H2 O1; None
143XOKXAY9.2015.7719.7090.0098.9490.002824.21P21/n4.00C33 H30 N1 O8 S3 1-C10 H6 O6 S2 2-; C2 H3 O1 S0.5; C2 H3 O1 S0.5; C19 H18 N1 1+; 295 K
144XOKXEC31.3231.3213.0190.0090.00120.0011052.68R-318.00C29 H28 N1 O8 S2 1-C10 H6 O6 S2 2-; H2 O1; H2 O1; C19 H18 N1 1+; 295 K
145XOKXEC018.8810.3013.09108.5694.8697.121117.07P-12.00C29 H28 N1 O8 S2 1-C10 H6 O6 S2 2-; H2 O1; H2 O1; C19 H18 N1 1+; 295 K
146XOKXOM11.5016.4419.6596.2091.85109.333477.15P-14.00C96 H82 N4 O12 S4 2-C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C19 H17 N1; C19 H18 N1 1+; C19 H17 N1; C19 H18 N1 1+; 295 K
147XOLKOA12.5513.1713.9683.3983.9373.322189.03P-12.00C60 H56 N2 O14 S4 2-C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H4 O1; C1 H4 O1; C19 H18 N1 1+; C19 H18 N1 1+; 295 K
148XOLKUG8.969.1720.0486.6886.8163.621470.83P-11.00C35 H42 N1 O9 S2 1-C10 H6 O6 S2 2-; C2 H6 O1; C2 H6 O1; C2 H6 O1; C19 H18 N1 1+; 295 K
149XOLLAN9.2912.7213.1297.51108.6197.651431.59P-11.00C35 H40 N1 O8 S2 1-C10 H6 O6 S2 2-; C3 H8 O1; C3 H8 O1; C19 H18 N1 1+; 295 K
150XOLLER10.4212.7313.6498.22107.75109.031569.28P-11.00C35 H39 N1 O8 S2 1-C10 H6 O6 S2 2-; C4 H10 O1; C19 H18 N1 1+; C2 H5 O1; 295 K
151XOLLIV9.4910.9913.8592.3195.02110.211347.28P-11.00C34 H36 N1 O7 S2 1-C10 H6 O6 S2 2-; C5 H12 O1; C19 H18 N1 1+; 295 K
152XOLLOB10.8914.7719.5969.4287.0877.812881.48P-12.00C70 H76 N2 O20 S4 2-C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; H2 O1; H2 O1; C4 H8 O2; C4 H8 O2; C4 H8 O2; C19 H18 N1 1+; C19 H18 N1 1+; 295 K
153XOLLUH7.9113.5814.3591.88102.10104.571451.53P-11.00C35 H38 N3 O8 S2 1-C10 H6 O6 S2 2-; C3 H7 N1 O1; C3 H7 N1 O1; C19 H18 N1 1+; 295 K
154XOTSOQ8.729.1311.8897.11100.7891.34920.24P-12.00C22 H26 N4 O13 S4 2-H2 O1; C1 H6 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; at 293 K
155XOTSUW14.238.8018.2290.00112.1190.002113.38P21/n4.00C27 H32 N4 O12 S4 2-C6 H14 N1 1+; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C1 H6 N3 1+; at 293 K
156XOZSUB12.907.0115.6690.0098.6390.001400.78P212.00C26 H34 N2 O8 S2C10 H6 O6 S2 2-; C8 H12 N1 1+; C8 H12 N1 1+; H2 O1; H2 O1; at 173 K
157XOZTAI6.979.3911.5468.5279.3687.70690.16P-11.00C18 H20 N1 O7 S2 1-C10 H6 O6 S2 2-; C8 H12 N1 1+; H2 O1; at 173 K
158XOZTEM10.6911.2221.4190.0093.7790.002561.84P24.00C52 H60 N4 O12 S4C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C8 H12 N1 1+; C8 H12 N1 1+; C8 H12 N1 1+; C8 H12 N1 1+; at 173 K
159XOZTIQ20.9211.2010.7690.0090.0090.002519.88Pbcn4.00C18 H18 N1 O6 S2 1-C10 H6 O6 S2 2-; C8 H12 N1 1+; at 173 K
160YAHLAW7.959.129.4374.3388.6074.74634.66P-11.00C16 H22 N1 O6 S2 1-C10 H6 O6 S2 2-; C6 H16 N1 1+; at 293 K
161YAWJAJ8.539.1311.47111.9796.1099.38803.24P-11.00C23 H36 N3 O12 S2 1-C10 H6 O6 S2 2-; C12 H24 O6; C1 H6 N3 1+; at 293 K
162YAXGIP8.789.0311.9287.1074.7488.77910.74P-12.00C23 H26 N4 O12 S4 2-C10 H6 O6 S2 2-; C1 H6 N3 1+; C2 H8 N1 1+; C10 H6 O6 S2 2-; at 293 K
163YAXGIP018.789.0311.9287.1074.7488.77910.74P-12.00C23 H26 N4 O12 S4 2-C10 H6 O6 S2 2-; C1 H6 N3 1+; C2 H8 N1 1+; C10 H6 O6 S2 2-; at 293 K
164YIXPAX8.379.8917.0480.9187.5673.641336.97P-12.00C34 H32 N4 O15 S4 2-C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; C7 H7 N2 1+; C7 H7 N2 1+; H2 O1; H2 O1; H2 O1; at 296 K
165YUMQUU9.0010.4811.0883.9581.8285.931027.31P-12.00C29 H25 N5 O12 S4 2-C7 H10 N4 2+; C1 H1.5 N0.5; C1 H1.5 N0.5; C10 H6 O6 S2 2-; C10 H6 O6 S2 2-; 298 K
166YUMRAB8.138.529.2771.6176.0586.34591.66P-11.00C20 H24 N4 O7 S2C10 H16 N4 2+; C10 H6 O6 S2 2-; H2 O1; 298 K
167YUMSUW7.408.049.63107.3291.8695.76542.91P-11.00C15 H14 N3 O6 S2 1-C5 H8 N3 1+; C10 H6 O6 S2 2-; 298 K
168ZAQLUA9.5912.069.8490.00103.5190.001107.08P21/n2.00C15 H14 N1 O7 S2 1-H2 O1; C10 H6 O6 S2 2-; C5 H6 N1 1+; at 293 K
169ZAQSUH6.686.8010.2593.66103.3096.77447.48P-11.00C13 H11 N2 O6 S2 1-C3 H5 N2 1+; C10 H6 O6 S2 2-; at 293 K
170ZAQZUO8.1713.689.5290.0098.3990.001052.75P21/m2.00C17 H24 N2 O10 S2H2 O1; C6 H10 N2 2+; C1 H4 O2; H2 O1; C10 H6 O6 S2 2-; at 293 K
171ZARBAX8.098.199.8171.1865.9579.95561.12P-11.00C13 H19 N2 O7 S2 1-C10 H6 O6 S2 2-; H2 O1; C3 H11 N2 1+; at 293 K
172VEDMOJ7.2311.6213.6575.9678.1180.841082.12P-12.00C20 H16 N6 O6 S2C10 H10 N6 2+; C10 H6 O6 S2 2-; 298 K
173VEGHUN6.8023.7112.2390.0092.9990.001968.20P21/c4.00C16 H21 N3 O10 S2H2 O1; H2 O1; H2 O1; C10 H8 O6 S2; C6 H7 N3 O1; 293.4 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1CC(S)CC(C1)C

-------------------------------------
0
2.37
4.74
7.12
9.49
11.86
14.23
16.61
18.98
21.35
23.72
59: GUQKUA.cif
4: DIWLAX.cif
4: DIWLAX.cif
71: KAGSAP.cif
71: KAGSAP.cif
44: FAJVAN.cif
2: CACFAP.cif
44: FAJVAN.cif
111: QOQCIK.cif
90: PAVHUS.cif
112: QUDWOD.cif
111: QOQCIK.cif
100: PEFYUW.cif
112: QUDWOD.cif
57: GUQKIO.cif
66: IDAVAM.cif
95: PEFXOP.cif
57: GUQKIO.cif
156: XOZSUB.cif
95: PEFXOP.cif
118: RUCFOL.cif
156: XOZSUB.cif
140: XEPGII.cif
140: XEPGII.cif
152: XOLLOB.cif
120: SAGDAH.cif
152: XOLLOB.cif
121: SAHBOU.cif
43: EVIDIX.cif
113: RABBOO.cif
121: SAHBOU.cif
168: ZAQLUA.cif
61: HAYZEN.cif
168: ZAQLUA.cif
79: LOMKAA.cif
8: DOWVAO.cif
79: LOMKAA.cif
144: XOKXEC.cif
129: SUYYUI.cif
144: XOKXEC.cif
131: TUQNIC.cif
133: TUQNUO.cif
131: TUQNIC.cif
132: TUQNOI.cif
133: TUQNUO.cif
39: DOWWAP.cif
38: DOWVUI.cif
39: DOWWAP.cif
135: TUQPEA.cif
134: TUQPAW.cif
136: TUQPIE.cif
135: TUQPEA.cif
76: LAPPUO.cif
136: TUQPIE.cif
102: PEFZEH.cif
102: PEFZEH.cif
93: PAWDUO.cif
70: JAHDAY.cif
93: PAWDUO.cif
146: XOKXOM.cif
128: SOCDOF.cif
87: PAVBAR.cif
146: XOKXOM.cif
60: GUQLAH.cif
87: PAVBAR.cif
91: PAVSAI.cif
155: XOTSUW.cif
98: PEFYIK.cif
155: XOTSUW.cif
89: PAVHOM.cif
41: EFUZUC.cif
89: PAVHOM.cif
101: PEFZAD.cif
83: LUMVIY.cif
151: XOLLIV.cif
83: LUMVIY.cif
7: DOWTUG.cif
151: XOLLIV.cif
173: VEGHUN.cif
164: YIXPAX.cif
173: VEGHUN.cif
108: QEQDAS.cif
53: GUQCIG.cif
108: QEQDAS.cif
50: GUQBUR.cif
53: GUQCIG.cif
65: HOMPOQ.cif
148: XOLKUG.cif
65: HOMPOQ.cif
92: PAWBOG.cif
148: XOLKUG.cif
45: FAXYOT.cif
92: PAWBOG.cif
105: QASDOE.cif
84: LUMVOE.cif
105: QASDOE.cif
139: UMIQAK.cif
143: XOKXAY.cif
86: PATYAN.cif
139: UMIQAK.cif
85: PATXUG.cif
86: PATYAN.cif
40: DUCTOM.cif
56: GUQKEK.cif
40: DUCTOM.cif
54: GUQJUZ.cif
56: GUQKEK.cif
62: HIBBEZ.cif
51: GUQCAY.cif
62: HIBBEZ.cif
74: KUJQIR.cif
157: XOZTAI.cif
49: GUQBOL.cif
74: KUJQIR.cif
58: GUQKOU.cif
58: GUQKOU.cif
107: QASFAS.cif
82: LUMVEU.cif
107: QASFAS.cif
137: UKETAF.cif
48: GAPWEB.cif
137: UKETAF.cif
1: AZULEN.cif
48: GAPWEB.cif
169: ZAQSUH.cif
88: PAVFOJ.cif
169: ZAQSUH.cif
109: QIXHAH.cif
142: XEPHIJ.cif
47: GADNAD.cif
142: XEPHIJ.cif
78: LOMJUT.cif
167: YUMSUW.cif
106: QASDUK.cif
68: IWOYAW.cif
106: QASDUK.cif
52: GUQCEC.cif
161: YAWJAJ.cif
64: HIVDAS.cif
161: YAWJAJ.cif
3: CEHFIG.cif
64: HIVDAS.cif
170: ZAQZUO.cif
42: ETIGET.cif
170: ZAQZUO.cif
171: ZARBAX.cif
160: YAHLAW.cif
171: ZARBAX.cif
97: PEFYEG.cif
110: QOQBUV.cif
166: YUMRAB.cif
97: PEFYEG.cif
130: TIXGIQ.cif
166: YUMRAB.cif
172: VEDMOJ.cif
138: ULIQEN.cif
172: VEDMOJ.cif
75: LAPPOI.cif
77: LAPQAV.cif
147: XOLKOA.cif
124: SIHBIV02.cif
147: XOLKOA.cif
123: SIHBIV01.cif
124: SIHBIV02.cif
126: SIHBIV04.cif
125: SIHBIV03.cif
127: SIHBIV05.cif
126: SIHBIV04.cif
122: SIHBIV.cif
127: SIHBIV05.cif
63: HIBBOJ.cif
149: XOLLAN.cif
72: KIVZOF.cif
149: XOLLAN.cif
150: XOLLER.cif
73: KIXJUX.cif
150: XOLLER.cif
145: XOKXEC01.cif
10: DOWVIW.cif
145: XOKXEC01.cif
9: DOWVES.cif
153: XOLLUH.cif
9: DOWVES.cif
27: DOWVOC38.cif
29: DOWVOC40.cif
27: DOWVOC38.cif
28: DOWVOC39.cif
29: DOWVOC40.cif
19: DOWVOC30.cif
17: DOWVOC28.cif
19: DOWVOC30.cif
26: DOWVOC37.cif
25: DOWVOC36.cif
26: DOWVOC37.cif
23: DOWVOC34.cif
24: DOWVOC35.cif
22: DOWVOC33.cif
24: DOWVOC35.cif
20: DOWVOC31.cif
21: DOWVOC32.cif
31: DOWVOC42.cif
30: DOWVOC41.cif
31: DOWVOC42.cif
34: DOWVOC45.cif
32: DOWVOC43.cif
33: DOWVOC44.cif
34: DOWVOC45.cif
11: DOWVOC.cif
35: DOWVOC46.cif
12: DOWVOC01.cif
35: DOWVOC46.cif
37: DOWVOC48.cif
12: DOWVOC01.cif
36: DOWVOC47.cif
37: DOWVOC48.cif
18: DOWVOC29.cif
16: DOWVOC05.cif
18: DOWVOC29.cif
15: DOWVOC04.cif
16: DOWVOC05.cif
13: DOWVOC02.cif
14: DOWVOC03.cif
117: ROFLEF.cif
55: GUQKAG.cif
117: ROFLEF.cif
158: XOZTEM.cif
159: XOZTIQ.cif
119: RUCFUR.cif
158: XOZTEM.cif
165: YUMQUU.cif
116: REZGUZ.cif
165: YUMQUU.cif
141: XEPHEF.cif
154: XOTSOQ.cif
141: XEPHEF.cif
5: DOWTEQ.cif
154: XOTSOQ.cif
0: ABAJAQ.cif
0: ABAJAQ.cif
81: LUMVAQ01.cif
80: LUMVAQ.cif
81: LUMVAQ01.cif
115: RAKYOR01.cif
114: RAKYOR.cif
115: RAKYOR01.cif
46: FOGWUU.cif
67: IRONIM.cif
94: PEFXIJ.cif
99: PEFYOQ.cif
94: PEFXIJ.cif
96: PEFYAC.cif
99: PEFYOQ.cif
103: PUGBOJ.cif
104: PUGBOJ01.cif
6: DOWTIU.cif
69: JAHCUR.cif
163: YAXGIP01.cif
6: DOWTIU.cif
162: YAXGIP.cif
163: YAXGIP01.cif



See similarity matrix here.

[15]
infolargest molecule: C10 H7 N1 O1
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAKEV7.0621.5610.7090.00107.8890.001550.84P21/n8.00C20 H14 N2 O2C10 H7 N1 O1; C10 H7 N1 O1; at 173 K
1ABAKEV013.958.9222.5790.0090.0090.00794.75P2121214.00C10 H7 N1 O1C10 H7 N1 O1; at 293 K
2ABAKEV027.1821.6810.7890.00110.0390.001575.21P21/c8.00C20 H14 N2 O2C10 H7 N1 O1; C10 H7 N1 O1; at 293 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(O)C

-------------------------------------
0
2.21
4.42
6.63
8.84
11.06
13.27
15.48
17.69
19.90
22.11
2: ABAKEV02.cif
1: ABAKEV01.cif
0: ABAKEV.cif
2: ABAKEV02.cif



See similarity matrix here.

[16]
infolargest molecule: C8 H5 O4 1-
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAKOF3.8517.6920.7586.7586.5984.171403.27P-14.00C32 H28 N4 O8C8 H9 N2 1+; C8 H9 N2 1+; C8 H5 O4 1-; C8 H5 O4 1-; at 298 K
1AHPHAL6.4010.2326.1490.0090.0090.001711.44Pcab8.00C8 H9 N1 O4H4 N1 1+; C8 H5 O4 1-; None
2AHPHAL016.4310.2426.1390.0090.0090.001720.48Pcab8.00C8 H9 N1 O4C8 H5 O4 1-; H4 N1 1+; None
3AMPALX13.5621.176.8490.00112.8090.001810.89C2/c8.00C8 H13 N2 O4 1+C8 H5 O4 1-; H4 N1 1+; H4 N1 1+; None
4AYUXUO7.478.3911.8297.40102.94109.62662.92P-12.00C14 H14 N2 O4C8 H5 O4 1-; C6 H9 N2 1+; at 296 K
5BETNOD14.2316.737.3478.9796.1468.991570.81P-12.00C23 H32 N15 O11 1+C5 H5 N5; C8 H5 O4 1-; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; O2; C5 H6 N5 1+; C5 H6 N5 1+; None
6CAHLUS26.628.966.9090.0090.0090.001647.09Pbcn4.00C16 H11 Cs1 O8Cs1 1+; C16 H11 O8 1-; None
7CANYAS7.4110.3716.1893.3490.5698.721227.10P-12.00C16 H34 Cl1 Co1 N6 O11C8 H5 O4 1-; C8 H5 O4 1-; H18 Co1 N6 3+; H2 O1; H2 O1; H2 O1; Cl1 1-; at 296 K
8CAPHTH11.286.6711.9190.0099.3090.00884.30P21/c4.00C8 H6 Ca1 O5Ca1 2+; C8 H4 O4 2-; H2 O1; None
9CAPHTH0111.216.6811.9990.0098.9190.00887.10P21/c4.00C8 H6 Ca1 O5C8 H4 O4 2-; H2 O1; Ca1 2+; None
10CIZZIU8.179.1712.2283.0477.9689.97888.18P-12.00C20 H46 N4 O7 2+C8 H4 O4 2-; C6 H18 N2 2+; C6 H18 N2 2+; H2 O1; H2 O1; H2 O1; None
11COHDPH6.5630.969.9290.0091.0290.002014.13P21/c4.00C16 H34 Co2 O20 2+H12 Co1 O6 2+; H12 Co1 O6 2+; C8 H5 O4 1-; C8 H5 O4 1-; None
12COHDPH0116.649.796.3090.0098.4190.001016.24C2/m2.00C8 H17 Co1 O10 1+H12 Co1 O6 2+; C8 H5 O4 1-; None
13COHDPH0212.765.3214.9390.0091.0590.001013.34P21/a2.00C8 H17 Co1 O10 1+H12 Co1 O6 2+; C8 H5 O4 1-; None
14DAMPHL6.8413.0422.1290.0090.0090.001972.65Pcab8.00C8 H12 N2 O4C8 H4 O4 2-; H4 N1 1+; H4 N1 1+; None
15DUFDIR1014.869.2710.1490.0090.0090.001396.01Pbcn4.00C9 H10 N3 O4 1-C1 H6 N3 1+; C8 H4 O4 2-; None
16DUSKIM13.066.9214.2690.0090.2290.001287.77P21/c4.00C14 H14 N2 O4C6 H9 N2 1+; C8 H5 O4 1-; at 100 K
17EBOSIX9.5117.427.5990.68105.7975.551169.47P-12.00C26 H24 N2 O6C8 H6 O4; C9 H9 N1 O1; C9 H9 N1 O1; at 298 K
18EBOSIX019.5617.407.5290.82105.7275.511164.67P-12.00C26 H24 N2 O6C8 H6 O4; C9 H9 N1 O1; C9 H9 N1 O1; at 298 K
19EBOSIX029.5617.407.5290.82105.7175.501164.59P-12.00C26 H24 N2 O6C8 H6 O4; C9 H9 N1 O1; C9 H9 N1 O1; at 300 K
20EMUMAC7.409.0010.5297.3092.1090.43693.90P-12.00C14 H15 N3 O5C6 H10 N3 O1 1+; C8 H5 O4 1-; 100 K
21EMUMIK13.108.1030.3090.0097.5490.003188.57C2/c8.00C22 H19 N1 O8C6 H8 N1 1+; C8 H5 O4 1-; C8 H6 O4; 295 K
22EXEZAJ11.167.4617.0390.0093.4090.001415.59P21/c4.00C13 H12 Cl1 N3 O4C8 H6 O4; C5 H6 Cl1 N3; at 296 K
23FUHNIG29.7015.229.7790.00101.6790.004323.25C2/c4.00C23 H27 N9 O4C8 H4 O4 2-; C5 H8 N3 1+; C5 H8 N3 1+; C5 H7 N3; at 100 K
24GAQJEP15.7913.0811.0190.00115.1990.002059.11C2/c4.00C13 H14 N3 O5 1-C5 H8 N3 1+; C8 H4 O4 2-; H2 O1; at 100 K
25GUHREG26.118.2213.8890.00116.0290.002677.19C2/c8.00C15 H15 N1 O4C8 H5 O4 1-; C7 H10 N1 1+; None
26GUKVOY22.138.7515.3390.00111.5390.002761.03C2/c8.00C15 H16 N2 O4C8 H5 O4 1-; C7 H11 N2 1+; at 150 K
27HPHTSR28.448.776.9690.0090.0090.001735.31Cmc214.00C8 H9 O6 Sr1 1+Sr1 2+; C8 H5 O4 1-; H2 O1; H2 O1; None
28IHAQOX11.0211.0615.7790.0096.2290.001909.00P21/c4.00C20 H22 N4 O4C8 H4 O4 2-; C6 H9 N2 1+; C6 H9 N2 1+; at 292 K
29IYUPAT22.053.7826.4890.0094.6090.002199.28I2/a8.00C13 H11 N1 O4C8 H5 O4 1-; C5 H6 N1 1+; at 150 K
30JAPFOV6.5730.8410.0590.0089.2290.002035.59P21/c4.00C16 H34 Mg2 O20 2+H12 Mg1 O6 2+; H12 Mg1 O6 2+; C8 H5 O4 1-; C8 H5 O4 1-; None
31JAPFUB7.049.299.5584.31109.34108.99557.09P-11.00C8 H19 Mg1 O11 1+H12 Mg1 O6 2+; H2 O1; C8 H5 O4 1-; None
32JEJMUH8.2511.8122.2790.0090.0090.002170.76P2121214.00C22 H20 N6 O4C8 H4 O4 2-; C7 H8 N3 1+; C7 H8 N3 1+; at 293 K
33KEPNOI12.968.5911.3890.0094.5590.001263.49P21/c4.00C12 H17 N1 O4C4 H12 N1 1+; C8 H5 O4 1-; None
34KHPHAL6.479.6113.2690.0090.0090.00823.68P21ab4.00C8 H5 K1 O4C8 H5 O4 1-; K1 1+; None
35KHPHAL019.6113.336.4890.0090.0090.00830.31Pca214.00C8 H5 K1 O4K1 1+; C8 H5 O4 1-; None
36KIJXOS8.5730.829.7990.00107.9990.002459.71P21/c4.00C22 H38 N6 O7C8 H4 O4 2-; C7 H14 N3 1+; C7 H14 N3 1+; H2 O1; H2 O1; H2 O1; at 105 K
37KPHTHT7.2021.3013.2890.0090.0090.002035.96Pbca8.00C8 H6 K2 O5K1 1+; K1 1+; C8 H4 O4 2-; H2 O1; None
38KUZJIZ9.8514.0217.4368.9287.5183.912234.54P-16.00C47 H41 Cl3 N6 O16 2+C5 H6 Cl1 N2 1+; C8 H6 O4; C5 H6 Cl1 N2 1+; C8 H5 O4 1-; C5 H6 Cl1 N2 1+; C8 H6 O4; C8 H6 O4; at 100 K
39LEKSAV7.9510.6123.4290.0090.0090.001976.41P2121214.00C18 H32 N2 O6C8 H4 O4 2-; C5 H14 N1 O1 1+; C5 H14 N1 O1 1+; None
40LICGIO7.0133.0524.2590.0090.0090.005618.50Pbcn8.00C34 H32 N10 O14C8 H4 O4 2-; C8 H6 O4; C8 H6 O4; C5 H6 N5 1+; C5 H6 N5 1+; H2 O1; H2 O1; at 293 K
41LIHPAL11.938.877.9497.1395.8893.12828.22P-14.00C16 H14 Li2 O10C8 H5 O4 1-; C8 H5 O4 1-; Li1 1+; Li1 1+; H2 O1; H2 O1; None
42LIHPAL0111.608.977.8996.8396.0194.94806.37P-14.00C16 H14 Li2 O10C8 H5 O4 1-; H2 O1; Li1 1+; C8 H5 O4 1-; H2 O1; Li1 1+; at 15 K
43LIHPAL0211.678.947.9096.8195.9194.53810.02P-14.00C16 H14 Li2 O10C8 H5 O4 1-; H2 O1; Li1 1+; C8 H5 O4 1-; H2 O1; Li1 1+; at 100 K
44LIHPAL0311.948.887.9597.2095.9493.08829.24P-14.00C16 H14 Li2 O10C8 H5 O4 1-; H2 O1; Li1 1+; C8 H5 O4 1-; H2 O1; Li1 1+; None
45LIHPHM0113.698.028.4795.2996.3186.72919.49P-14.00C18 H18 Li2 O10C8 H5 O4 1-; C8 H5 O4 1-; C1 H4 O1; C1 H4 O1; Li1 1+; Li1 1+; None
46LIHPHM1013.698.028.4795.2996.3186.72919.49P-14.00C18 H18 Li2 O10C8 H5 O4 1-; C8 H5 O4 1-; C1 H4 O1; C1 H4 O1; Li1 1+; Li1 1+; None
47LIJNAT8.5016.7510.5490.00104.4890.001453.86P21/a4.00C16 H17 N1 O4C8 H5 O4 1-; C8 H12 N1 1+; None
48NAHPHT6.759.3126.6090.0090.0090.001671.61B2cb8.00C8 H7 Na1 O5C8 H5 O4 1-; H2 O1; Na1 1+; None
49NAHPHT029.3126.426.7790.0090.0090.001665.11Aba28.00C8 H7 Na1 O5Na1 1+; C8 H5 O4 1-; H2 O1; None
50NAHPTB1017.6422.0511.9190.0090.0090.004632.27Pbca16.00C16 H22 Na4 O15Na1 1+; Na1 1+; Na1 1+; Na1 1+; C8 H4 O4 2-; C8 H4 O4 2-; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; None
51NAKZOR6.969.2811.0397.8399.81100.15680.26P-12.00C14 H13 N3 O5C6 H8 N3 O1 1+; C8 H5 O4 1-; 296 K
52NAQTIL7.178.8110.6691.9796.3694.75666.46P-12.00C14 H14 N2 O4C6 H9 N2 1+; C8 H5 O4 1-; 295 K
53NEDGIO15.0518.638.1290.00105.6790.002190.40C2/m4.00C23 H20 N4 O8C7 H10 N4 2+; C8 H5 O4 1-; C8 H5 O4 1-; at 298 K
54NEPXIR7.9711.3523.5190.0090.0090.002125.26Pbca8.00C10 H11 N1 O6C8 H6 O4; C2 H5 N1 O2; at 173 K
55NEPXIR018.0611.3623.7290.0090.0090.002171.70Pbca8.00C10 H11 N1 O6C2 H5 N1 O2; C8 H6 O4; 225 K
56NEPXIR028.0311.3923.6690.0090.0090.002164.61Pbca8.00C10 H11 N1 O6C2 H5 N1 O2; C8 H6 O4; 200 K
57NEPXIR038.0111.4023.6290.0090.0090.002155.71Pbca8.00C10 H11 N1 O6C2 H5 N1 O2; C8 H6 O4; 175 K
58NEPXIR047.9811.4223.5990.0090.0090.002150.87Pbca8.00C10 H11 N1 O6C2 H5 N1 O2; C8 H6 O4; 150 K
59NEPXIR057.9611.4323.5590.0090.0090.002143.10Pbca8.00C10 H11 N1 O6C2 H5 N1 O2; C8 H6 O4; 125 K
60NEPXIR067.9411.4423.5290.0090.0090.002138.56Pbca8.00C10 H11 N1 O6C2 H5 N1 O2; C8 H6 O4; 100 K
61NEPXIR078.0011.3123.5690.0090.0090.002132.92Pbca8.00C10 H11 N1 O6C2 H5 N1 O2; C8 H6 O4; 293 K
62NEPXIR087.9011.3423.3390.0090.0090.002089.90Pbca8.00C10 H11 N1 O6C2 H5 N1 O2; C8 H6 O4; 293 K
63NEPXIR098.1311.3023.8890.0090.0090.002195.61Pbca8.00C10 H11 N1 O6C2 H5 N1 O2; C8 H6 O4; 293 K
64NEPXIR108.1111.3323.8390.0090.0090.002187.66Pbca8.00C10 H11 N1 O6C2 H5 N1 O2; C8 H6 O4; 275 K
65NEPXIR118.0811.3423.7790.0090.0090.002178.77Pbca8.00C10 H11 N1 O6C2 H5 N1 O2; C8 H6 O4; 250 K
66NEVKUV8.088.239.4592.44114.90115.69493.95P-11.00C14 H15 N2 O4 1+C8 H5 O4 1-; C6 H10 N2 2+; at 153 K
67NIFCAH14.477.0814.5690.00112.1190.001383.03P21/n4.00C14 H15 N3 O4C8 H6 O4; C6 H9 N3; at 294 K
68NUHYIY7.427.6610.0985.9582.0165.14515.42P-12.00C9 H10 N2 O5C8 H6 O4; C1 H4 N2 O1; None
69OZEVUM7.4312.0421.2390.0099.8390.001871.93P21/c4.00C18 H20 N6 O4C8 H5 O4 1-; C5 H8 N3 1+; C5 H7 N3; 294 K
70PHTHAC5.0314.309.5990.0093.1890.00688.74C2/c4.00C8 H6 O4C8 H6 O4; None
71PHTHAC015.0614.299.6190.0093.2790.00693.25C2/c4.00C8 H6 O4C8 H6 O4; None
72PHTHAC025.0714.329.6390.0093.2690.00697.93C2/c4.00C8 H6 O4C8 H6 O4; None
73PHTHAC045.0114.219.5490.0094.3490.00676.44C2/c4.00C8 H6 O4C8 H6 O4; at 100 K
74PHTHAC054.9914.179.5190.0094.6390.00670.68C2/c4.00C8 H6 O4C8 H6 O4; 20 K
75PHTHAC065.0214.229.5490.0094.1390.00679.45C2/c4.00C8 H6 O4C8 H6 O4; 150 K
76PUJJOU3.6937.8614.8490.0095.1190.002066.29Cc4.00C18 H23 N7 O8C5 H8 N3 1+; C5 H8 N3 1+; C8 H5 O4 1-; N1 O3 1-; H2 O1; at 120 K
77QAMPAV21.8212.388.0590.0090.0090.002175.22Pbca8.00C10 H14 N2 O4C8 H4 O4 2-; C2 H10 N2 2+; None
78QAMPEZ11.7611.0312.0390.00115.3890.001409.89P21/c4.00C12 H19 N3 O4C8 H4 O4 2-; C4 H15 N3 2+; None
79QEQTAH10.436.8629.4590.0098.0690.002085.47P21/c2.00C16 H26 Co1 K1 O16 1+H12 Co1 O6 2+; K1 1+; H2 O1; H2 O1; C8 H5 O4 1-; C8 H5 O4 1-; None
80QUBROV14.368.0113.0790.00111.3090.001400.81P21/c4.00C14 H12 Cl1 N1 O4C6 H7 Cl1 N1 1+; C8 H5 O4 1-; at 292 K
81QUBRUB12.7114.4414.3490.00105.2990.002538.65P21/c8.00C28 H26 N2 O10C6 H8 N1 O1 1+; C8 H5 O4 1-; C6 H8 N1 O1 1+; C8 H5 O4 1-; at 292 K
82QUBSAI5.898.1525.6590.0095.9890.001224.63P21/c4.00C14 H13 N1 O5C6 H8 N1 O1 1+; C8 H5 O4 1-; at 292 K
83QUFSIV29.697.7513.1290.0098.6790.002987.29C2/c8.00C14 H11 Cl2 N1 O4C8 H5 O4 1-; C6 H6 Cl2 N1 1+; 296 K
84QUWXAI7.0723.458.1190.00107.0690.001286.53P21/c4.00C12 H13 N5 O4C8 H5 O4 1-; C4 H8 N5 1+; at 120 K
85QUWXAI017.2023.508.1290.00107.1190.001313.22P21/c4.00C12 H13 N5 O4C8 H6 O4; C4 H7 N5; 296 K
86QUYQEI7.9214.1318.2990.0090.0090.002046.39Pbcn4.00C10 H15 N4 O6 S1 1-C2 H7 N4 S1 1+; C8 H4 O4 2-; H2 O1; H2 O1; 295 K
87RBHPHT6.5610.0613.0790.0090.0090.00862.88P21ab4.00C8 H5 O4 Rb1Rb1 1+; C8 H5 O4 1-; None
88RBHPTH13.5621.186.8790.00113.8290.001806.35C2/c4.00C16 H13 O9 Rb1Rb1 1+; C16 H11 O8 1-; H2 O1; None
89RIZGOX8.869.4312.9172.3079.4569.06957.37P-12.00C16 H30 N2 O5C8 H4 O4 2-; H2 O1; C4 H12 N1 1+; C4 H12 N1 1+; at 100 K
90SABFEI32.333.7224.1890.00123.0490.002441.49C2/c8.00C13 H13 N3 O4C5 H8 N3 1+; C8 H5 O4 1-; at 100 K
91SAHFAK7.9317.9319.5790.0093.3790.002779.49P21/n8.00C30 H30 N2 O8C7 H10 N1 1+; C7 H10 N1 1+; C8 H5 O4 1-; C8 H5 O4 1-; at 293 K
92SUXVOW15.767.8213.4090.0098.0690.001634.87C2/c4.00C18 H14 N2 O4C8 H6 O4; C10 H8 N2; at 296 K
93SUYMUV11.398.8213.4690.00101.5490.001324.52P21/n4.00C14 H14 N2 O4C8 H5 O4 1-; C6 H9 N2 1+; at 296 K
94SUZQEL5.348.2227.3790.0090.0090.001201.66P2121214.00C13 H12 N2 O4C8 H5 O4 1-; C5 H7 N2 1+; 293 K
95TAZXEY3.6829.777.3490.0092.7690.00803.84P21/m2.00C12 H10 N3 O5 1-C4 H6 N3 O1 1+; C8 H4 O4 2-; at 298 K
96TIPFII11.227.3317.7790.0090.7890.001461.05P21/c4.00C14 H15 N3 O6C6 H9 N3 O2; C8 H6 O4; at 120 K
97TOZTEJ10.1040.627.0190.0090.0090.002877.41Iba28.00C14 H18 N4 O4C8 H5 O4 1-; C6 H13 N4 1+; at 296 K
98ULEFIB8.7911.7912.3262.5085.9282.601122.35P-12.00C22 H24 N2 O9C6 H13 N2 O1 1+; C8 H6 O4; C8 H5 O4 1-; at 200 K
99ULIPUC13.379.2014.6690.00109.1490.001703.54Pn4.00C32 H38 N8 O11C8 H4 O4 2-; H2 O1; C8 H4 O4 2-; H2 O1; H2 O1; C8 H12 N4 2+; C8 H12 N4 2+; 175 K
100VAJWUZ6.1312.8113.1490.0095.8790.001026.01P21/c2.00C12 H19 N2 O5 1+C8 H5 O4 1-; C4 H12 N2 2+; H2 O1; at 291 K
101VAWSIW10.4711.4913.0775.3775.2884.511470.26P-12.00C32 H52 N2 O4C12 H24 N1 1+; C12 H24 N1 1+; C8 H4 O4 2-; at 293 K
102VAWTAP9.149.6812.46105.30111.0796.69964.34P-12.00C20 H29 N1 O4C12 H24 N1 1+; C8 H5 O4 1-; at 293 K
103VAXVUN6.9313.6014.5190.00122.2190.001157.62P21/c4.00C12 H10 N2 O4C8 H6 O4; C4 H4 N2; at 295 K
104WEWGEK10.469.9815.6390.0097.1390.001619.04P21/c4.00C16 H25 N1 O4C8 H5 O4 1-; C8 H20 N1 1+; at 225 K
105WODVAN9.8213.366.5390.0090.0090.00856.53Pca214.00C8 H8 O5C8 H6 O4; H2 O1; at 291 K
106WOVZOW33.6210.567.0790.0090.0090.002509.60Pbcn8.00C11 H12 N6 O4C8 H5 O4 1-; C3 H7 N6 1+; None
107XAYYAZ7.457.7911.4984.4284.2970.30623.63P-12.00C13 H11 N1 O5C8 H6 O4; C5 H5 N1 O1; at 293 K
108XECCIT9.1212.9813.5590.00103.8590.001558.00P21/n4.00C14 H16 N4 O5C8 H4 O4 2-; C3 H5 N2 1+; C3 H5 N2 1+; H2 O1; at 293 K
109XIQGIP10.346.8730.0790.0097.7490.002115.16P21/c2.00C16 H24.588 Co1 O15.294 Rb1 1+Rb1 1+; H12 Co1 O6 2+; C8 H5 O4 1-; C8 H5 O4 1-; H1.38 O0.69; H1.208 O0.604; at 295 K
110XOGFIK7.538.9512.8899.77103.69108.47771.60P-12.00C24 H30 N4 O4C8 H6 O4; C8 H12 N2; C8 H12 N2; at 293 K
111XOGFOQ7.4110.2115.0290.0095.9490.001130.88P21/n2.00C16 H18 N2 O4C8 H6 O4; C8 H12 N2; at 293 K
112YADHIW4.009.2619.8289.6784.9586.71729.82P-12.00C16 H17 N1 O5C8 H5 O4 1-; C8 H12 N1 O1 1+; at 292 K
113YADHOC16.9414.1511.6490.0090.0090.002789.59Pbcn8.00C14 H21 N1 O5C8 H5 O4 1-; C6 H14 N1 1+; H2 O1; at 292 K
114YAGWUZ9.087.8515.2090.0096.8490.001075.32P21/c2.00C10 H21 Mg1 O10 1+C2 H16 Mg1 O6 2+; C8 H5 O4 1-; at 122.4 K
115YAGXAG23.2910.2815.3090.0093.8090.003654.10P21/c4.00C36 H51 N3 O12C8 H4 O4 2-; C8 H5 O4 1-; C8 H6 O4; C4 H12 N1 1+; C4 H12 N1 1+; C4 H12 N1 1+; at 122.4 K
116YEHWOZ14.929.3727.5890.0090.0090.003858.52Pbca8.00C16 H30 N2 O5C4 H12 N1 1+; C4 H12 N1 1+; C8 H4 O4 2-; H2 O1; at 298 K
117YIZQOO13.5921.226.8790.00113.6590.001812.94C2/c8.00C8 H10 O6C8 H6 O4; H2 O1; H2 O1; at 291 K
118YUHTAW9.487.4626.7390.0090.0090.001890.32Pbca8.00C8 H7 K1 O6K1 1+; C8 H5 O4 1-; H2 O2; None
119ZAJHOH14.467.8322.5590.00105.9190.002455.63C2/c8.00C12 H11 N3 O4C8 H6 O4; C4 H5 N3; None
120ZAKBAR8.3812.0723.2990.0090.0090.002355.39Pbca8.00C12 H12 N2 O4C8 H5 O4 1-; C4 H7 N2 1+; 200 K
121ZEFTOW8.778.8311.2193.9395.93111.64797.61P-12.00C16 H18 N4 O5C8 H12 N4 2+; C8 H4 O4 2-; H2 O1; 150 K
122ZEFTUC7.6015.4715.0990.0093.4290.001770.40P21/c4.00C16 H16 N4 O4C8 H4 O4 2-; C8 H12 N4 2+; 150 K
123ZEGBOE10.327.4526.2290.0090.0090.002015.88Pbca4.00C12 H17 N2 O4 1+C8 H5 O4 1-; C4 H12 N2 2+; at 293 K
124ZEGCEV12.9411.987.0790.00102.2890.001071.36P21/c2.00C14 H21 N2 O4 1+C8 H5 O4 1-; C6 H16 N2 2+; at 293 K
125ZZZSWU016.5225.5210.7390.0090.0090.001784.81Pbca8.00C8 H5 Cs1 O4Cs1 1+; C8 H5 O4 1-; None
126ZZZSWU0210.6612.776.5690.0090.0090.00892.23Pca214.00C8 H5 Cs1 O4Cs1 1+; C8 H5 O4 1-; at 293 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1CC(C(CC1)C)C(O)O

-------------------------------------
0
2.20
4.41
6.61
8.81
11.02
13.22
15.42
17.63
19.83
22.03
39: LEKSAV.cif
86: QUYQEI.cif
39: LEKSAV.cif
32: JEJMUH.cif
86: QUYQEI.cif
117: YIZQOO.cif
3: AMPALX.cif
117: YIZQOO.cif
26: GUKVOY.cif
26: GUKVOY.cif
12: COHDPH01.cif
36: KIJXOS.cif
12: COHDPH01.cif
95: TAZXEY.cif
36: KIJXOS.cif
76: PUJJOU.cif
95: TAZXEY.cif
31: JAPFUB.cif
114: YAGWUZ.cif
31: JAPFUB.cif
66: NEVKUV.cif
114: YAGWUZ.cif
69: OZEVUM.cif
38: KUZJIZ.cif
69: OZEVUM.cif
23: FUHNIG.cif
38: KUZJIZ.cif
101: VAWSIW.cif
23: FUHNIG.cif
68: NUHYIY.cif
101: VAWSIW.cif
21: EMUMIK.cif
68: NUHYIY.cif
103: VAXVUN.cif
0: ABAKOF.cif
103: VAXVUN.cif
115: YAGXAG.cif
111: XOGFOQ.cif
107: XAYYAZ.cif
115: YAGXAG.cif
108: XECCIT.cif
24: GAQJEP.cif
108: XECCIT.cif
78: QAMPEZ.cif
99: ULIPUC.cif
28: IHAQOX.cif
99: ULIPUC.cif
4: AYUXUO.cif
16: DUSKIM.cif
122: ZEFTUC.cif
119: ZAJHOH.cif
122: ZEFTUC.cif
84: QUWXAI.cif
85: QUWXAI01.cif
91: SAHFAK.cif
47: LIJNAT.cif
91: SAHFAK.cif
104: WEWGEK.cif
15: DUFDIR10.cif
113: YADHOC.cif
104: WEWGEK.cif
53: NEDGIO.cif
113: YADHOC.cif
53: NEDGIO.cif
92: SUXVOW.cif
25: GUHREG.cif
92: SUXVOW.cif
110: XOGFIK.cif
121: ZEFTOW.cif
110: XOGFIK.cif
70: PHTHAC.cif
72: PHTHAC02.cif
70: PHTHAC.cif
71: PHTHAC01.cif
72: PHTHAC02.cif
75: PHTHAC06.cif
74: PHTHAC05.cif
73: PHTHAC04.cif
75: PHTHAC06.cif
5: BETNOD.cif
100: VAJWUZ.cif
5: BETNOD.cif
81: QUBRUB.cif
100: VAJWUZ.cif
93: SUYMUV.cif
98: ULEFIB.cif
93: SUYMUV.cif
51: NAKZOR.cif
98: ULEFIB.cif
77: QAMPAV.cif
14: DAMPHL.cif
77: QAMPAV.cif
14: DAMPHL.cif
123: ZEGBOE.cif
105: WODVAN.cif
123: ZEGBOE.cif
106: WOVZOW.cif
97: TOZTEJ.cif
30: JAPFOV.cif
97: TOZTEJ.cif
11: COHDPH.cif
30: JAPFOV.cif
1: AHPHAL.cif
2: AHPHAL01.cif
120: ZAKBAR.cif
79: QEQTAH.cif
120: ZAKBAR.cif
10: CIZZIU.cif
10: CIZZIU.cif
124: ZEGCEV.cif
29: IYUPAT.cif
124: ZEGCEV.cif
7: CANYAS.cif
112: YADHIW.cif
52: NAQTIL.cif
90: SABFEI.cif
20: EMUMAC.cif
52: NAQTIL.cif
96: TIPFII.cif
67: NIFCAH.cif
22: EXEZAJ.cif
96: TIPFII.cif
13: COHDPH02.cif
102: VAWTAP.cif
13: COHDPH02.cif
40: LICGIO.cif
102: VAWTAP.cif
33: KEPNOI.cif
64: NEPXIR10.cif
63: NEPXIR09.cif
64: NEPXIR10.cif
65: NEPXIR11.cif
61: NEPXIR07.cif
55: NEPXIR01.cif
65: NEPXIR11.cif
62: NEPXIR08.cif
56: NEPXIR02.cif
54: NEPXIR.cif
56: NEPXIR02.cif
58: NEPXIR04.cif
54: NEPXIR.cif
57: NEPXIR03.cif
58: NEPXIR04.cif
59: NEPXIR05.cif
60: NEPXIR06.cif
94: SUZQEL.cif
82: QUBSAI.cif
94: SUZQEL.cif
116: YEHWOZ.cif
83: QUFSIV.cif
80: QUBROV.cif
83: QUFSIV.cif
17: EBOSIX.cif
89: RIZGOX.cif
19: EBOSIX02.cif
17: EBOSIX.cif
18: EBOSIX01.cif
19: EBOSIX02.cif



See similarity matrix here.

[17]
infolargest molecule: C15 H14 N2 O4
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABALIA10.759.4715.7290.00122.1790.001354.04P21/c4.00C15 H14 N2 O4C15 H14 N2 O4; at 100 K
1ABALIA0110.819.5213.6190.00100.7990.001376.50P21/n4.00C15 H14 N2 O4C15 H14 N2 O4; 296 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(O)(N)C

-------------------------------------
0
0.02
0.03
0.05
0.07
0.08
0.10
0.12
0.13
0.15
0.17
0: ABALIA.cif
1: ABALIA01.cif



See similarity matrix here.

[18]
infolargest molecule: C23 H20 N4 O1
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAMEX9.2021.689.6190.0097.8490.001898.46P21/c4.00C23 H20 N4 O1C23 H20 N4 O1; at 273 K
1ABAMEX019.2121.689.6190.0097.8190.001899.66P21/c4.00C23 H20 N4 O1C23 H20 N4 O1; at 296 K
2ABAMEX029.2021.689.6190.0097.8890.001899.75P21/c4.00C23 H20 N4 O1C23 H20 N4 O1; at 296 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(N)(O)C

-------------------------------------
0
0.00
0.00
0.01
0.01
0.01
0.01
0.01
0.01
0.02
0.02
2: ABAMEX02.cif
1: ABAMEX01.cif
0: ABAMEX.cif
2: ABAMEX02.cif



See similarity matrix here.

[19]
infolargest molecule: C27 H31 F1 N2 O1 2+
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAMUN39.287.3419.5290.00107.7790.005356.56C2/c8.00C27 H33 Cl2 F1 N2 O2C27 H31 F1 N2 O1 2+; Cl1 1-; Cl1 1-; H2 O1; at 298 K
1FAHHAX10.4816.3514.1490.00108.9390.002292.77P21/a4.00C27 H29 F1 N2 O1C27 H29 F1 N2 O1; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(C(C(C)C)O)CCN

-------------------------------------
0
12.36
24.71
37.07
49.43
61.79
74.14
86.50
98.86
111.21
123.57
0: ABAMUN.cif
1: FAHHAX.cif



See similarity matrix here.

[20]
infolargest molecule: C22 H15 N1 O3
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABANEY10.0213.1913.4490.00110.9690.001658.49P21/n4.00C22 H15 N1 O3C22 H15 N1 O3; at 150 K
1ABANEY0110.0313.2113.4690.00110.9790.001664.69P21/n4.00C22 H15 N1 O3C22 H15 N1 O3; 150 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(O)(N)C

-------------------------------------
0
0.00
0.00
0.00
0.01
0.01
0.01
0.01
0.01
0.01
0.01
0: ABANEY.cif
1: ABANEY01.cif



See similarity matrix here.

[21]
infolargest molecule: C13 H19 Cl1 N1 O1 1+
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAPUQ7.869.4111.8585.7878.1689.45855.46P12.00C29 H46 Br2 Cl2 N2 O3Br1 1-; Br1 1-; C13 H19 Cl1 N1 O1 1+; C13 H19 Cl1 N1 O1 1+; C3 H8 O1; at 296 K
1ICEPOX7.697.9313.8685.9785.6265.97769.66P-12.00C13 H19 Br1 Cl1 N1 O1Br1 1-; C13 H19 Cl1 N1 O1 1+; at 296 K
2ICEPOX018.6412.4227.7390.0090.0090.002973.67Pbca8.00C13 H19 Br1 Cl1 N1 O1C13 H19 Cl1 N1 O1 1+; Br1 1-; at 296 K
3KUMCAX14.348.7611.8890.0078.0390.001459.34P21/c4.00C13 H19 Cl2 N1 O1Cl1 1-; C13 H19 Cl1 N1 O1 1+; at 298 K
4KUMCAX0127.298.7212.0490.0090.0090.002864.66Pbca8.00C13 H19 Cl2 N1 O1Cl1 1-; C13 H19 Cl1 N1 O1 1+; at 298 K
5KUMCAX027.758.1113.18117.0381.3489.00725.85P-12.00C13 H19 Cl2 N1 O1Cl1 1-; C13 H19 Cl1 N1 O1 1+; at 298 K
6KUMCAX037.527.8713.7088.1286.4167.78748.91P-12.00C13 H19 Cl2 N1 O1Cl1 1-; C13 H19 Cl1 N1 O1 1+; at 298 K
7NUFSOW7.579.3111.6994.58101.4990.15804.54P-12.00C17 H31 Cl2 N1 O3C4 H12 O2; C13 H19 Cl1 N1 O1 1+; Cl1 1-; None
8OCUHAY7.819.3811.6886.1277.4989.71832.44P-12.00C13 H19 Br1 Cl1 N1 O1C13 H19 Cl1 N1 O1 1+; Br1 1-; 296 K
9VOMWUR8.269.7820.2190.0099.9890.001608.68P21/n4.00C13 H19 Cl1 I1 N1 O1I1 1-; C13 H19 Cl1 N1 O1 1+; at 298 K
10VOMWUR018.5914.6125.6790.0092.6390.003218.70C2/c8.00C13 H19 Cl1 I1 N1 O1I1 1-; C13 H19 Cl1 N1 O1 1+; at 298 K
11VOMWUR0214.618.0927.0590.0092.7690.003191.43C2/c8.00C13 H19 Cl1 I1 N1 O1I1 1-; C13 H19 Cl1 N1 O1 1+; at 298 K
12VOMWUR037.988.2213.7684.5184.7563.07799.43P-12.00C13 H19 Cl1 I1 N1 O1I1 1-; C13 H19 Cl1 N1 O1 1+; at 298 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(C(C)O)(NC)C

-------------------------------------
0
4.45
8.89
13.34
17.78
22.23
26.68
31.12
35.57
40.01
44.46
3: KUMCAX.cif
4: KUMCAX01.cif
3: KUMCAX.cif
2: ICEPOX01.cif
4: KUMCAX01.cif
11: VOMWUR02.cif
10: VOMWUR01.cif
12: VOMWUR03.cif
11: VOMWUR02.cif
6: KUMCAX03.cif
12: VOMWUR03.cif
1: ICEPOX.cif
6: KUMCAX03.cif
9: VOMWUR.cif
5: KUMCAX02.cif
7: NUFSOW.cif
9: VOMWUR.cif
8: OCUHAY.cif
7: NUFSOW.cif
0: ABAPUQ.cif
8: OCUHAY.cif



See similarity matrix here.

[22]
infolargest molecule: C13 H15 N1 O4 S1
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAPUR8.425.9013.6990.00104.5390.00658.90P212.00C13 H15 N1 O4 S1C13 H15 N1 O4 S1; 150 K
1ABAQAY5.739.5422.9590.0090.0090.001253.35P2121214.00C13 H15 N1 O4 S1C13 H15 N1 O4 S1; 150 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1(N(C1C)S)CC

-------------------------------------
0
5.54
11.08
16.62
22.16
27.69
33.23
38.77
44.31
49.85
55.39
0: ABAPUR.cif
1: ABAQAY.cif



See similarity matrix here.

[23]
infolargest molecule: C8 H11 O4 1-
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAQEB12.149.8411.1990.0090.0090.001335.02Pna214.00C13 H18 N2 O4C8 H11 O4 1-; C5 H7 N2 1+; at 200 K
1AWUMAH12.4710.4210.6590.00101.2590.001356.60P21/c4.00C13 H18 N2 O4C8 H11 O4 1-; C5 H7 N2 1+; at 200 K
2AYOWER6.2511.4212.0064.0877.7982.76751.95P-12.00C17 H19 N1 O4C8 H12 O4; C9 H7 N1; at 200 K
3CHEXAC5.5810.627.3490.00107.6890.00414.70P212.00C8 H12 O4C8 H12 O4; None
4CHXDCA6.9310.956.38108.05114.8590.27412.24P-12.00C8 H12 O4C8 H12 O4; None
5CYHCAC105.6513.3411.0490.00113.2790.00764.41C2/c4.00C8 H12 O4C8 H12 O4; None
6CYHCAC115.5813.8410.0490.0096.1190.00771.26C2/c4.00C8 H12 O4C8 H12 O4; at 100 K
7EWOZOF15.716.1410.4690.00104.9690.00975.42P21/c4.00C8 H15 N1 O4C8 H11 O4 1-; H4 N1 1+; at 297 K
8IBOGEL6.7715.6817.3190.0090.0090.001838.21P2121214.00C14 H32 N2 O7C8 H10 O4 2-; C6 H16 N2 2+; H2 O1; H2 O1; H2 O1; None
9IZAXIQ11.9911.8122.6190.0090.0090.003202.14Aba28.00C22 H36 N4 O8C8 H12 O4; C8 H12 O4; C6 H12 N4; at 102 K
10JAWVIN14.179.8812.6990.0093.8590.001772.76C2/c4.00C18 H20 N2 O4C8 H12 O4; C10 H8 N2; at 93 K
11JAZBAO12.627.0218.3690.0092.3690.001624.99P21/n4.00C18 H20 N2 O4C8 H12 O4; C10 H8 N2; at 93 K
12LANXOP19.019.079.2090.0092.0290.001584.66P21/c4.00C14 H24 N2 O5C8 H11 O4 1-; C6 H13 N2 O1 1+; at 200 K
13QAKNIB15.495.3512.1790.00109.8090.00948.68P21/c4.00C8 H15 N1 O4C8 H11 O4 1-; H4 N1 1+; at 200 K
14QEJFUG9.9926.036.0890.0090.0090.001581.64P2121214.00C16 H23 N1 O4C8 H11 O4 1-; C8 H12 N1 1+; None
15QEJFUG016.0910.0126.0990.0090.0090.001590.16P2121214.00C16 H23 N1 O4C8 H11 O4 1-; C8 H12 N1 1+; at 293 K
16UJOCOM10.7416.058.5190.0097.2290.001455.40P21/c4.00C10 H22 N6 O4C8 H10 O4 2-; C1 H6 N3 1+; C1 H6 N3 1+; at 200 K
17XOLLOZ13.0110.2115.4790.00102.6190.002005.86P21/c4.00C18 H38 N2 O6C8 H10 O4 2-; C5 H14 N1 O1 1+; C5 H14 N1 O1 1+; at 173 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1CC(C(O)O)C(CC1)C

-------------------------------------
0
1.87
3.74
5.61
7.48
9.35
11.22
13.09
14.96
16.83
18.70
9: IZAXIQ.cif
0: ABAQEB.cif
9: IZAXIQ.cif
1: AWUMAH.cif
16: UJOCOM.cif
2: AYOWER.cif
1: AWUMAH.cif
11: JAZBAO.cif
2: AYOWER.cif
3: CHEXAC.cif
11: JAZBAO.cif
10: JAWVIN.cif
3: CHEXAC.cif
4: CHXDCA.cif
10: JAWVIN.cif
6: CYHCAC11.cif
4: CHXDCA.cif
5: CYHCAC10.cif
6: CYHCAC11.cif
12: LANXOP.cif
8: IBOGEL.cif
17: XOLLOZ.cif
12: LANXOP.cif
17: XOLLOZ.cif
13: QAKNIB.cif
7: EWOZOF.cif
13: QAKNIB.cif
14: QEJFUG.cif
15: QEJFUG01.cif



See similarity matrix here.

[24]
infolargest molecule: C6 H12 N2 O2
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAWEG4.916.857.08116.78104.6790.65203.43P-11.00C6 H12 N2 O2C6 H12 N2 O2; at 295 K
1ABAWEG014.946.607.00115.84104.5491.09196.62P-11.00C6 H12 N2 O2C6 H12 N2 O2; at 100 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(CN)NC

-------------------------------------
0
0.04
0.08
0.12
0.16
0.20
0.24
0.28
0.32
0.36
0.41
0: ABAWEG.cif
1: ABAWEG01.cif



See similarity matrix here.

[25]
infolargest molecule: C7 H14 N2 O2
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAWIK10.804.8117.0890.0099.4090.00874.53P21/n4.00C7 H14 N2 O2C7 H14 N2 O2; at 295 K
1GIRSAB1011.926.459.6190.0095.5190.00735.58P21/c4.00C7 H10 N2 O2C7 H10 N2 O2; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(CN)CN

-------------------------------------
0
0.87
1.75
2.62
3.49
4.37
5.24
6.11
6.98
7.86
8.73
0: ABAWIK.cif
1: GIRSAB10.cif



See similarity matrix here.

[26]
infolargest molecule: C8 H16 N2 O2
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAWOQ4.895.269.3487.8689.5388.38240.22P-11.00C8 H16 N2 O2C8 H16 N2 O2; at 295 K
1DUBREX13.038.789.1090.00128.7490.00812.05C2/c4.00C8 H12 N2 O2C8 H12 N2 O2; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(CC)CN

-------------------------------------
0
0.94
1.88
2.82
3.76
4.71
5.65
6.59
7.53
8.47
9.41
0: ABAWOQ.cif
1: DUBREX.cif



See similarity matrix here.

[27]
infolargest molecule: C21 H31 Br1 O3
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAXES13.007.3811.5590.00115.9090.00996.81P212.00C21 H31 Br1 O3C21 H31 Br1 O3; None
1BBAXES21.4512.397.3890.0090.0090.001961.35P2121214.00C21 H31 Br1 O3C21 H31 Br1 O3; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1(C(C)CCC1O)(CC)C

-------------------------------------
0
4.65
9.29
13.94
18.58
23.23
27.88
32.52
37.17
41.82
46.46
0: ABAXES.cif
1: BBAXES.cif



See similarity matrix here.

[28]
infolargest molecule: C32 H36 O2 P2 2+
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAYOT8.509.7612.2768.3172.3874.08885.65P-11.00C33 H40 B1 F4 O3 P2 1+C32 H36 O2 P2 2+; B1 F4 1-; C1 H4 O1; at 150 K
1QUVJUN9.1710.4011.30106.40108.02108.76879.26P-11.00C32 H36 Br1 O2 P2 1+Br1 1-; C32 H36 O2 P2 2+; at 273 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
OC(C)P

-------------------------------------
0
0.51
1.02
1.54
2.05
2.56
3.07
3.58
4.10
4.61
5.12
0: ABAYOT.cif
1: QUVJUN.cif



See similarity matrix here.

[29]
infolargest molecule: C30 H15 N3 O3
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAZIN8.7511.2014.7389.9385.4071.491364.34P-12.00C34 H23 N3 O5C30 H15 N3 O3; C4 H8 O2; at 165 K
1ABAZOT8.3511.5914.8988.8385.6776.201395.11P-12.00C35 H25 N3 O4C30 H15 N3 O3; C5 H10 O1; at 165 K
2ABAZUZ8.7811.0414.6688.9584.3070.601333.83P-12.00C31 H18 N4 O5C30 H15 N3 O3; C1 H3 N1 O2; at 165 K
3OMEFAN7.7111.3113.7973.2888.4283.421143.33P-12.00C30 H15 N3 O3C30 H15 N3 O3; at 165 K
4OMEFAN015.9813.9014.2271.7984.2987.971116.51P-12.00C30 H15 N3 O3C30 H15 N3 O3; at 200 K
5QALKEU8.8511.2714.8290.5984.0470.931387.43P-12.00C32 H21 N3 O4 S1C30 H15 N3 O3; C2 H6 O1 S1; at 165 K
6QALKIY8.7111.2114.6689.4785.7672.141357.68P-12.00C33 H21 N3 O4C30 H15 N3 O3; C3 H6 O1; at 165 K
7QALKOE8.9411.3414.3289.9578.5771.501346.30P-12.00C33 H20 Cl1 N3 O5C30 H15 N3 O3; C3 H5 Cl1 O2; at 143 K
8QALKUK11.4015.4615.8673.8782.2088.412658.52P-14.00C62 H35 N7 O8C30 H15 N3 O3; C30 H15 N3 O3; C2 H5 N1 O2; at 143 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1CC(C)CCC1CN

-------------------------------------
0
4.54
9.08
13.62
18.15
22.69
27.23
31.77
36.31
40.85
45.39
4: OMEFAN01.cif
3: OMEFAN.cif
4: OMEFAN01.cif
1: ABAZOT.cif
8: QALKUK.cif
7: QALKOE.cif
1: ABAZOT.cif
7: QALKOE.cif
5: QALKEU.cif
2: ABAZUZ.cif
5: QALKEU.cif
0: ABAZIN.cif
6: QALKIY.cif



See similarity matrix here.

[30]
infolargest molecule: C26 H29 Cl2 N5 O3
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABAZUB9.5912.4812.9780.6177.7971.171427.84P-12.00C26 H31 Cl2 N5 O4H2 O1; C26 H29 Cl2 N5 O3; 293 K
1ABEBER14.6714.8515.2790.00114.5290.003026.95P21/c4.00C30 H39 Cl2 N5 O4C26 H29 Cl2 N5 O3; C4 H10 O1; 120 K
2ABEBIV9.7910.4714.8181.0089.1370.021407.27P-12.00C26 H33 Cl2 N5 O5C26 H29 Cl2 N5 O3; H2 O1; H2 O1; 120 K
3ABEBOB12.3212.7920.7990.00102.0590.003205.24P21/n4.00C26 H41 Cl2 N5 O9C26 H29 Cl2 N5 O3; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; 120 K
4ABEBUH9.1513.0415.0969.0988.9177.841641.83P-12.00C26 H43 Cl2 N5 O10C26 H29 Cl2 N5 O3; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; 120 K
5ABECAO10.2911.1914.90107.9798.0690.711613.70P-12.00C30 H41 Cl2 N5 O7C26 H29 Cl2 N5 O3; H2 O1; H2 O1; C4 H8 O2; 120 K
6ABECES10.6314.8422.0872.1081.9581.293260.49P-14.00C56 H82 Cl4 N10 O14 S2C26 H29 Cl2 N5 O3; C26 H29 Cl2 N5 O3; C2 H6 O1 S1; C2 H6 O1 S1; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; 120 K
7ABECIW10.3910.6514.87104.4797.6691.291575.54P-12.00C29 H41 Cl2 N5 O6C26 H29 Cl2 N5 O3; C3 H8 O1; H2 O1; H2 O1; 120 K
8ABECOC15.0411.6831.4590.0092.3790.005522.34P21/n8.00C54 H66 Cl4 N10 O8C26 H29 Cl2 N5 O3; C26 H29 Cl2 N5 O3; C1 H4 O1; C1 H4 O1; 120 K
9ABEDUJ24.198.1113.0290.0091.8790.002553.55P21/a4.00C26 H29 Cl2 N5 O3C26 H29 Cl2 N5 O3; 293 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(C(N)C)(C(N)C)CC

-------------------------------------
0
17.15
34.30
51.45
68.60
85.75
102.90
120.06
137.21
154.36
171.51
8: ABECOC.cif
2: ABEBIV.cif
8: ABECOC.cif
0: ABAZUB.cif
4: ABEBUH.cif
3: ABEBOB.cif
1: ABEBER.cif
3: ABEBOB.cif
7: ABECIW.cif
9: ABEDUJ.cif
6: ABECES.cif
7: ABECIW.cif
5: ABECAO.cif
6: ABECES.cif



See similarity matrix here.

[31]
infolargest molecule: C20 H27 N1 O1
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABBUMO1023.167.4410.0390.00111.0090.001612.61P21/a4.00C20 H27 N1 O1C20 H27 N1 O1; None
1BUMPHB11.8214.6311.4088.27100.86104.651873.39P-14.00C40 H56 Br2 N2 O2C20 H28 N1 O1 1+; Br1 1-; C20 H28 N1 O1 1+; Br1 1-; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(C(C)O)C(C)C

-------------------------------------
0
4.20
8.41
12.61
16.82
21.02
25.23
29.43
33.64
37.84
42.05
0: ABBUMO10.cif
1: BUMPHB.cif



See similarity matrix here.

[32]
infolargest molecule: C27 H46 Cl2
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABCLCH20.997.7411.4490.00136.7790.001272.99P212.00C27 H46 Cl2C27 H46 Cl2; None
1BACLCH13.3110.479.8890.00113.3790.001263.88P212.00C27 H46 Cl2C27 H46 Cl2; at -120 deg.C

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1(CC)(C(C)CCC1C)C

-------------------------------------
0
13.21
26.43
39.64
52.85
66.07
79.28
92.49
105.71
118.92
132.13
0: ABCLCH.cif
1: BACLCH.cif



See similarity matrix here.

[33]
infolargest molecule: C10 H18 N1 O2 1+
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABCNCX11.257.1715.0490.0090.0490.001213.18P21/c4.00C10 H20 Br1 N1 O3Br1 1-; C10 H18 N1 O2 1+; H2 O1; None
1CIHMUB13.587.1811.9490.00105.5090.001121.96P21/c4.00C10 H21 N1 O4C10 H17 N1 O2; H2 O1; H2 O1; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
OC(C)O

-------------------------------------
0
2.15
4.29
6.44
8.58
10.73
12.87
15.02
17.16
19.31
21.45
0: ABCNCX.cif
1: CIHMUB.cif



See similarity matrix here.

[34]
infolargest molecule: C27 H44 O1
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABDSCE7.696.5824.1590.0096.5790.001212.71P212.00C27 H44 O1C27 H44 O1; None
1BADSCE7.898.4418.8890.0091.4790.001256.93P212.00C27 H44 O1C27 H44 O1; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1(C(C)CCC1C)(CC)C

-------------------------------------
0
8.75
17.51
26.26
35.02
43.77
52.53
61.28
70.04
78.79
87.55
0: ABDSCE.cif
1: BADSCE.cif



See similarity matrix here.

[35]
infolargest molecule: C14 H10 N2 O2
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABEBIT8.548.9112.0873.7089.2367.14808.53P-12.00C17 H17 N3 O3C14 H10 N2 O2; C3 H7 N1 O1; at 269 K
1ABEBOZ8.648.6611.5986.9775.5163.22747.76P-12.00C16 H16 N2 O3C14 H10 N2 O2; C2 H6 O1; at 150 K
2ABEBUF10.7210.9027.6490.0090.0090.003229.58Pbca8.00C19 H15 N3 O2C14 H10 N2 O2; C5 H5 N1; at 150 K
3ISOHAZ8.6311.2312.4097.5396.8093.061181.09P-14.00C28 H20 N4 O4C14 H10 N2 O2; C14 H10 N2 O2; at 293 K
4ISOHED8.759.7718.1090.0090.0090.001547.65P2121214.00C16 H16 N2 O3 S1C2 H6 O1 S1; C14 H10 N2 O2; at 293 K
5ISOHIH17.408.5818.7190.00103.0790.002721.39P21/n8.00C30 H26 N4 O5 S1C2 H6 O1 S1; C14 H10 N2 O2; C14 H10 N2 O2; at 293 K
6XUHKAO5.806.4114.2590.0099.6590.00522.55P21/c2.00C14 H8 N2 O2C14 H8 N2 O2; at 198.2 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(C(N)O)(C(N)C)CC

-------------------------------------
0
2.09
4.18
6.26
8.35
10.44
12.53
14.61
16.70
18.79
20.88
5: ISOHIH.cif
4: ISOHED.cif
5: ISOHIH.cif
6: XUHKAO.cif
3: ISOHAZ.cif
6: XUHKAO.cif
1: ABEBOZ.cif
2: ABEBUF.cif
0: ABEBIT.cif
1: ABEBOZ.cif



See similarity matrix here.

[36]
infolargest molecule: C2 H10 N6 Ni1 S2 2+
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABECOA8.699.9413.9096.6995.50103.241151.38P-12.00C32 H48 N12 Ni2 O14 S4C2 H10 N6 Ni1 S2 2+; C2 H10 N6 Ni1 S2 2+; C14 H8 O4 2-; C14 H8 O4 2-; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; at 150 K
1EMIXAA12.706.0024.6690.00102.7490.001833.21P21/n2.00C26 H22 N1 O4 1-C14 H8 O4 2-; C12 H14 N1 1+; at 115 K
2GAXTIK7.076.1929.3490.0090.0190.001283.27P212.00C30 H32 N2 O4C14 H8 O4 2-; C8 H12 N1 1+; C8 H12 N1 1+; at 115 K
3MAZYUI21.136.8515.3890.00103.1490.002166.11C2/c4.00C26 H18 N4 O5C12 H8 N4 O1; C14 H10 O4; at 293 K
4NEVYIW13.5816.3210.4190.0097.5890.002286.60P21/c4.00C24 H32 N4 O6C10 H20 N4 2+; C14 H8 O4 2-; H2 O1; H2 O1; None
5QAJPAV15.333.6719.1590.00104.9990.001042.13C2/c4.00C14 H9 O4C14 H9 O4; 100 K
6QEJVUX17.156.4522.9090.0089.7390.002531.63C2/c4.00C19 H22 N1 O4 1-C14 H8 O4 2-; C5 H14 N1 1+; at 297.2 K
7SUYPUY7.677.779.1088.5573.6065.21469.54P-11.00C17 H17 N1 O5C14 H10 O4; C3 H7 N1 O1; at 150 K
8USOCIP7.3412.4138.0790.0090.0090.003468.44Pbca8.00C18 H24 N2 O6C14 H8 O4 2-; C2 H8 N1 O1 1+; C2 H8 N1 O1 1+; at 293 K
9VAWRER8.4210.3810.3987.7281.9176.17872.97P-11.00C26 H32 N1 O4 1-C14 H8 O4 2-; C12 H24 N1 1+; at 293 K
10WOQWAA7.7514.6015.56108.6294.0394.431655.08P-12.00C30 H56 N2 O8C14 H8 O4 2-; H2 O1; H2 O1; H2 O1; H2 O1; C8 H20 N1 1+; C8 H20 N1 1+; None
11WOQWEE16.9616.4516.4090.0090.0090.004575.51Pbcn4.00C26 H44 N1 O8 1-C14 H8 O4 2-; H2 O1; H2 O1; H2 O1; H2 O1; C12 H28 N1 1+; None
12WOQWII8.6017.3816.8290.00104.7290.002432.67P21/c2.00C27 H44 N3 O7 1-C1 H4 N2 O1; C14 H8 O4 2-; H2 O1; H2 O1; C12 H28 N1 1+; None
13WOQWOO31.629.3818.5190.0090.0090.005492.97Pca214.00C48 H96 N6 O10C1 H4 N2 O1; C1 H4 N2 O1; C14 H8 O4 2-; H2 O1; H2 O1; H2 O1; H2 O1; C16 H36 N1 1+; C16 H36 N1 1+; None
14XAXPEU18.357.4216.6790.00104.9490.002192.98P21/c4.00C26 H23.43 N2 O6C14 H9.43 O4; C6 H7 N1 O1; C6 H7 N1 O1; 93 K
15ZEBQII16.7817.0118.3273.7965.3372.134451.47P-12.00C82 H151 N12 O20 1-C14 H8 O4 2-; C14 H8 O4 2-; C1 H6 N3 1+; C1 H6 N3 1+; C1 H1 O3 1-; C1 H1 O3 1-; C1 H6 N3 1+; C16 H36 N1 1+; C16 H36 N1 1+; C16 H36 N1 1+; C1 H1 O3 1-; H2 O1; H2 O1; H2 O1; at 296 K

See detail of computing in the CrystalCMP's log file: cout.txt.
CrystalCMP resulted with an ERROR, see log!

[36]
infolargest molecule: C28 H30 N4 O4 S4
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABEDIU4.7216.9619.4571.1088.3489.731472.03P-12.00C56 H60 N8 O8 S8C28 H30 N4 O4 S4; C28 H30 N4 O4 S4; at 158 K
1ABEDIU014.7216.9619.4571.1088.3489.731472.03P-12.00C56 H60 N8 O8 S8C28 H30 N4 O4 S4; C28 H30 N4 O4 S4; at 158 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1(C(S)C)SCNC1C

-------------------------------------
0
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0: ABEDIU.cif
1: ABEDIU01.cif



See similarity matrix here.

[37]
infolargest molecule: C28 H38 N4 O8 S4
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABEDOA4.999.4916.90106.0091.4899.28757.55P-11.00C28 H38 N4 O8 S4C28 H38 N4 O8 S4; at 158 K
1ABEDOA014.999.4916.90106.0091.4899.28757.55P-11.00C28 H38 N4 O8 S4C28 H38 N4 O8 S4; at 158 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1(C(S)C)SCNC1C

-------------------------------------
0
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0: ABEDOA.cif
1: ABEDOA01.cif



See similarity matrix here.

[38]
infolargest molecule: C7 H8 N1 O3 1+
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABEFIX30.984.929.9890.0090.0090.001521.47Pca214.00C14 H15 Cl1 N2 O6Cl1 1-; C7 H7 N1 O3; C7 H8 N1 O3 1+; at 295 K
1CAYREA8.8412.0814.2690.0090.0090.001523.42Pbca8.00C7 H9 N1 O4C7 H7 N1 O3; H2 O1; at 295 K
2GAVJAP7.018.2714.4574.5077.0988.37785.24P-12.00C14 H15 N3 O9N1 O3 1-; C7 H8 N1 O3 1+; C7 H7 N1 O3; at 295 K
3JAYBER6.917.0110.0771.6276.0971.93434.34P-12.00C7 H11 N1 O5H2 O1; H2 O1; C7 H7 N1 O3; at 295 K
4TEZREW8.0511.3220.1290.0090.0090.001833.57Pbca8.00C7 H10 Cl1 N1 O4Cl1 1-; C7 H8 N1 O3 1+; H2 O1; at 293 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(CC)C(C)O

-------------------------------------
0
2.80
5.60
8.39
11.19
13.99
16.79
19.58
22.38
25.18
27.98
2: GAVJAP.cif
1: CAYREA.cif
3: JAYBER.cif
2: GAVJAP.cif
4: TEZREW.cif
3: JAYBER.cif
0: ABEFIX.cif
4: TEZREW.cif



See similarity matrix here.

[39]
infolargest molecule: C46 H34 O2
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABEFOE12.978.9515.0790.0093.5990.001745.17P2/n2.00C46 H34 O2C46 H34 O2; at 293 K
1ABEFOE0112.978.9515.0790.0093.5990.001745.17P2/n2.00C46 H34 O2C46 H34 O2; at 293 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(C(C)C)C(C)O

-------------------------------------
0
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0: ABEFOE.cif
1: ABEFOE01.cif



See similarity matrix here.

[40]
infolargest molecule: C15 H13 N3 S1
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABEFUJ7.0517.6811.2790.00104.3690.001360.56P21/n4.00C15 H13 N3 S1C15 H13 N3 S1; at 296 K
1ABEFUJ0115.2811.818.6490.00121.7990.001324.38Cc4.00C15 H13 N3 S1C15 H13 N3 S1; at 295 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1(S)N(C)CNN1

-------------------------------------
0
4.40
8.80
13.19
17.59
21.99
26.39
30.78
35.18
39.58
43.98
0: ABEFUJ.cif
1: ABEFUJ01.cif



See similarity matrix here.

[41]
infolargest molecule: C70 H50 O2
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABEGAR14.3920.1118.3490.0094.0390.005292.41P21/c4.00C70 H50 O2C70 H50 O2; at 293 K
1ABEGAR0114.3920.1118.3490.0094.0390.005292.41P21/c4.00C70 H50 O2C70 H50 O2; at 293 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1C(C(C)C)CCCC1

-------------------------------------
0
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0: ABEGAR.cif
1: ABEGAR01.cif



See similarity matrix here.

[42]
infolargest molecule: C18 H26 O1
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABEGET9.8811.5815.0975.7273.5174.461567.68P14.00C72 H104 O4C18 H26 O1; C18 H26 O1; C18 H26 O1; C18 H26 O1; at 298 K
1ABEGET019.8811.5815.0975.7173.5174.461567.67P-14.00C36 H52 O2C18 H26 O1; C18 H26 O1; None

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C(OC)(C(C)C)(C)CC

-------------------------------------
0
0.00
0.01
0.01
0.01
0.01
0.02
0.02
0.02
0.02
0.03
0: ABEGET.cif
1: ABEGET01.cif



See similarity matrix here.

[43]
infolargest molecule: C58 H42 O2
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABEGIZ12.2012.7115.0996.6992.70114.362105.25P-12.00C58 H42 O2C58 H42 O2; at 273 K
1ABEGIZ0112.2012.7115.0996.6992.70114.362105.25P-12.00C58 H42 O2C58 H42 O2; at 273 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1(C23C4C(C(C3C(C)C)C)(OC(C2C(O)C)(CC4C)C)C)CCCCC1

-------------------------------------
0
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0: ABEGIZ.cif
1: ABEGIZ01.cif



See similarity matrix here.

[44]
infolargest molecule: C28 H21 O7 Si1 1-
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABEHAQ10.8611.1214.5082.0286.4664.361563.24P-12.00C34 H37 N1 O7 Si1C28 H21 O7 Si1 1-; C6 H16 N1 1+; at 173 K
1ABEHEU11.3612.5111.8490.0091.1690.001682.76P212.00C38 H37 N1 O8 Si1C28 H21 O7 Si1 1-; C6 H8 N1 1+; C4 H8 O1; at 173 K

See detail of computing in the CrystalCMP's log file: cout.txt.
CrystalCMP resulted with an ERROR, see log!

[44]
infolargest molecule: C14 H15 Br1 N2 O2
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABEHAS9.1010.0814.4090.0090.0090.001319.93P2121214.00C14 H15 Br1 N2 O2C14 H15 Br1 N2 O2; at 100 K
1SUGWUO9.2510.1414.4190.0090.0090.001351.26P2121214.00C14 H15 Br1 N2 O2C14 H15 Br1 N2 O2; at 293 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1(C(C)NCC1C)CC

-------------------------------------
0
0.01
0.02
0.03
0.03
0.04
0.05
0.06
0.07
0.08
0.08
0: ABEHAS.cif
1: SUGWUO.cif



See similarity matrix here.

[45]
infolargest molecule: C44 H42 O7 P2
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABEHEW20.5016.8621.7090.0090.0090.007499.42Pbca8.00C44 H42 O7 P2C44 H42 O7 P2; at 100 K
1ABEJEY11.6821.8116.6290.00104.0190.004106.64P21/n4.00C46 H44 O11 P2C44 H42 O7 P2; C2 H2 O4; at 100 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
C1(C(C(P(C)(C)O)CCC1)C(C(C)O)C(C)P)OCCO

-------------------------------------
0
7.14
14.28
21.42
28.56
35.70
42.83
49.97
57.11
64.25
71.39
0: ABEHEW.cif
1: ABEJEY.cif



See similarity matrix here.

[46]
infolargest molecule: C6 H2 N3 O7 1-
nbCSD's ref. codeabcalphabetagammaVolumespace groupZsum formulamoiety formulatemperature
0ABEHOF9.976.2912.6590.00110.5090.00743.40P212.00C11 H14 N4 O9C6 H2 N3 O7 1-; C5 H12 N1 O2 1+; at 293 K
1ABEQUU4.9511.7214.9378.0083.7582.45837.57P-12.00C12 H17 N5 O11C6 H2 N3 O7 1-; C3 H8 N1 O2 1+; C3 H7 N1 O2; at 293 K
2AGORIZ11.9838.5216.4290.0094.2090.007561.21P21/n20.00C60 H70 N30 O34.53C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H2 N3 O6.53 1-; C6 H2 N3 O7 1-; C6 H12 N3 1+; C6 H12 N3 1+; C6 H12 N3 1+; C6 H12 N3 1+; C6 H12 N3 1+; 173 K
3AHUYIL8.148.6914.1675.1784.3172.10920.79P-12.00C16 H14 N6 O7 S1C10 H12 N3 S1 1+; C6 H2 N3 O7 1-; at 293 K
4AJODOU14.276.9614.8790.00110.9590.001378.70P214.00C18 H24 N8 O22C3 H8 N1 O3 1+; C3 H8 N1 O3 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; H2 O1; H2 O1; 294 K
5AJODUA8.8211.7040.7590.0090.0090.004205.99P2121214.00C27 H47 N11 O32C3 H8 N1 O3 1+; C3 H8 N1 O3 1+; C3 H7 N1 O3; C3 H7 N1 O3; C3 H7 N1 O3; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; H2 O1; H2 O1; H2 O1; 294 K
6AJULEW15.2712.6219.8090.00130.0090.002922.43P21/c8.00C26 H26 N10 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C7 H11 N2 1+; C7 H11 N2 1+; at 100 K
7AMPCPL12.547.7118.8790.0090.4290.001824.46P21/c4.00C18 H14 N6 O7H4 N1 1+; C6 H2 N3 O7 1-; C12 H8 N2; None
8AMPCPL1112.537.6318.8090.0092.4090.001795.78P21/c4.00C18 H14 N6 O7C12 H8 N2; C6 H2 N3 O7 1-; H4 N1 1+; None
9AMPICR13.4519.747.1290.0090.0090.001890.38Ibca8.00C6 H6 N4 O7C6 H2 N3 O7 1-; H4 N1 1+; None
10AMPICR0113.4719.797.1390.0090.0090.001901.48Ibca8.00C6 H6 N4 O7C6 H2 N3 O7 1-; H4 N1 1+; None
11AMPICR027.1413.4819.7990.0090.0090.001904.06Ibca8.00C6 H6 N4 O7C6 H2 N3 O7 1-; H4 N1 1+; 273 K
12ANOTAZ7.369.5911.7869.9073.7079.99746.99P-12.00C11 H13 N3 O9 S1C5 H10 O2 S1; C6 H3 N3 O7; at 130 K
13ANTPIC7.1812.9019.2190.0090.5290.001778.87P21/c4.00C20 H13 N3 O7C14 H10; C6 H3 N3 O7; None
14AQUFID13.5019.197.0690.0091.4090.001827.91P21/c4.00C14 H24 N4 O10C6 H2 N3 O7 1-; C8 H20 N1 O2 1+; H2 O1; 173 K
15ATONAZ9.246.2712.7390.00108.4290.00698.65P212.00C10 H12 N4 O10C4 H10 N1 O3 1+; C6 H2 N3 O7 1-; at 293 K
16ATZOPI9.4017.1211.9590.00109.4190.001813.00P21/c4.00C13 H15 N5 O7 S2C7 H13 N2 S2 1+; C6 H2 N3 O7 1-; None
17AZIHUM6.438.1130.2490.0090.0090.001577.01P2121214.00C11 H14 N4 O10 S1C5 H12 N1 O3 S1 1+; C6 H2 N3 O7 1-; at 220 K
18AZUXID14.208.1921.2390.0098.3090.002445.11C2/c8.00C8 H11 N5 O7C6 H2 N3 O7 1-; C2 H9 N2 1+; at 296 K
19BALJEE20.846.9422.4190.0090.0090.003239.47Pbca8.00C13 H16 N4 O10C7 H14 N1 O3 1+; C6 H2 N3 O7 1-; at 293 K
20BALJII16.587.1721.6690.00102.9690.002507.88P21/c4.00C20 H31 N5 O14H2 O1; C6 H2 N3 O7 1-; C7 H14 N1 O3 1+; C7 H13 N1 O3; at 293 K
21BAVJIT24.177.3817.0690.00116.1990.002729.12C2/c8.00C9 H12 Cl1 N5 O7C3 H10 Cl1 N2 1+; C6 H2 N3 O7 1-; at 110 K
22BECMIF18.327.3023.6290.0090.0090.003159.10Pbca8.00C13 H13 Br1 N4 O8C7 H11 Br1 N1 O1 1+; C6 H2 N3 O7 1-; at low temperature
23BEVKUI15.3816.028.6190.0099.0790.002093.65P21/n4.00C19 H28 N4 O7C13 H26 N1 1+; C6 H2 N3 O7 1-; None
24BEZGEU17.3611.8214.7390.00131.3590.002269.05C2/c4.00C10 H9 N5 O7C4 H7 N2 1+; C6 H2 N3 O7 1-; at 293 K
25BUFCEL23.539.3310.5090.0090.0090.002306.99Pbcn8.00C12 H9 N5 O9C6 H3 N3 O7; C6 H6 N2 O2; at 298 K
26BUFCEL0123.509.3310.4990.0090.0090.002299.66Pbcn8.00C12 H9 N5 O9C6 H3 N3 O7; C6 H6 N2 O2; at 298 K
27CADFOC8.379.4811.7666.8975.5082.58831.01P-12.00C12 H16 N6 O7C6 H2 N3 O7 1-; C6 H14 N3 1+; None
28CAPKEL8.277.5115.5490.00105.2390.00931.03P212.00C12 H20 N5 O12 1+C3 H8 N1 O2 1+; C6 H2 N3 O7 1-; H2 O1; C3 H8 N1 O2 1+; at 296 K
29CAQKUD22.645.7922.5890.00113.1490.002724.45Cc4.00C25 H28 N6 O9C13 H14 N3 1+; C6 H2 N3 O7 1-; C3 H6 O1; C3 H6 O1; 296 K
30CAZBOW8.895.9415.2590.00100.1690.00792.98P212.00C10 H14 N8 O7C6 H2 N3 O7 1-; C4 H12 N5 1+; at 285 K
31CBCPIC13.0213.747.1296.3996.7791.721254.90P-12.00C18 H20 N8 O16C6 H15 N2 O2 1+; C6 H3 N3 O7; C6 H2 N3 O7 1-; None
32CEDLAA8.038.1420.4790.0093.9390.001334.89P21/c4.00C9 H6 N8 O7C6 H2 N3 O7 1-; C3 H4 N5 1+; at 113 K
33CELMUC8.098.5212.8587.2085.7065.92806.59P-12.00C14 H14 N4 O10C8 H12 N1 O3 1+; C6 H2 N3 O7 1-; at 293 K
34CENKOV8.739.4514.42106.3190.9895.091135.98P-12.00C21 H32 N4 O7C15 H30 N1 1+; C6 H2 N3 O7 1-; None
35CENKUB7.8210.2429.2090.00103.5090.002273.86P21/c4.00C21 H32 N4 O7C15 H30 N1 1+; C6 H2 N3 O7 1-; None
36CERYOO7.8412.8813.2183.5279.2983.051294.74P-12.00C21 H18 N10 O14C9 H14 N4 2+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; at 292 K
37CESCUZ7.078.8020.5896.5990.1294.261268.33P-12.00C19 H16 N12 O14C7 H12 N6 2+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; at 292 K
38CIHXUM16.0319.7814.0890.00119.5790.003881.58C2/c8.00C16 H21 N5 O7C6 H2 N3 O7 1-; C10 H19 N2 1+; None
39CIJTEU7.1312.8312.33104.5887.41104.371058.03P-12.00C21 H24 N4 O8C15 H22 N1 O1 1+; C6 H2 N3 O7 1-; None
40CIJXOI23.4610.856.6590.0090.0090.001692.37P2121214.00C15 H16 N4 O8C6 H2 N3 O7 1-; C9 H14 N1 O1 1+; None
41CIJXOI1023.4610.856.6590.0090.0090.001692.37P2121214.00C15 H16 N4 O8C6 H2 N3 O7 1-; C9 H14 N1 O1 1+; None
42CIJXOI116.5010.7823.3390.0090.0090.001635.41P2121214.00C15 H16 N4 O8C9 H14 N1 O1 1+; C6 H2 N3 O7 1-; at 120 K
43CINYAZ7.5312.6918.7090.0099.7190.001762.32P21/c4.00C16 H15 N3 O8 S1C10 H13 O1 S1 1+; C6 H2 N3 O7 1-; None
44CIXBOC18.2516.1013.9990.00127.2290.003272.20C2/c8.00C13 H8 Br1 N5 O7 S1C7 H6 Br1 N2 S1 1+; C6 H2 N3 O7 1-; at 298 K
45CIYPEH3.7113.3818.4298.7393.7095.74895.79P-12.00C16 H11 N5 O7C10 H9 N2 1+; C6 H2 N3 O7 1-; at 153 K
46CIYPIL8.2810.8711.4598.06104.52102.45953.19P-12.00C20 H15 N5 O7C14 H13 N2 1+; C6 H2 N3 O7 1-; at 153 K
47CIYPUX17.8015.2120.3690.00102.3390.005383.15C2/c16.00C20 H26 N8 O17C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C4 H10 N1 O1 1+; C4 H10 N1 O1 1+; H2 O1; at 170 K
48CIYQEI13.517.0318.8090.0098.1290.001767.39P21/c4.00C18 H11 N5 O7C12 H9 N2 1+; C6 H2 N3 O7 1-; at 153 K
49CIYQIM6.5916.8917.1490.0099.3190.001882.48P21/n4.00C16 H25 N5 O7C5 H11 N1; C5 H12 N1 1+; C6 H2 N3 O7 1-; 153 K
50CIYQOS8.2710.6211.4682.1386.8871.86947.52P-12.00C21 H14 N6 O7C15 H12 N3 1+; C6 H2 N3 O7 1-; at 153 K
51CUCWED9.1310.2110.8763.6280.1786.48894.52P-12.00C17 H15 N5 O7C6 H2 N3 O7 1-; C11 H13 N2 1+; at 298 K
52CUDQUP8.188.0613.2390.0090.2990.00872.47P212.00C16 H10 N4 O9C10 H7 N1 O2; C6 H3 N3 O7; 296 K
53DAKWAO12.4115.3313.5690.00113.1390.002371.75C2/c4.00C14 H14 N4 O8C6 H2 N3 O7 1-; C8 H12 N1 O1 1+; at 291 K
54DAVROJ25.426.9915.1390.0092.3490.002687.60P21/a4.00C24 H17 N7 O14C6 H3 N3 O7; C6 H3 N3 O7; C12 H11 N1; at 293 K
55DICHUS10.0011.0921.3390.0090.0090.002365.32Pb21a8.00C16 H20 N8 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C2 H8 N1 1+; C2 H8 N1 1+; None
56DIHKAH8.2012.0912.4769.7082.3980.071137.74P-12.00C18 H26 N4 O7 Si2C12 H24 N1 Si2 1+; C6 H2 N3 O7 1-; at 130 K
57DIJYEB17.3913.9816.5690.0098.7890.003977.89C2/c8.00C17 H27 N5 O7C11 H25 N2 1+; C6 H2 N3 O7 1-; at 120 K
58DIKRIZ25.716.6915.0190.00103.6690.002509.61P21/n4.00C12 H22 N6 O23 Zn1H12 O6 Zn1 2+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; H2 O1; H2 O1; H2 O1; at 297 K
59DIKRIZ0114.956.5725.6790.00103.5690.002451.06P21/n4.00C12 H22 N6 O23 Zn1H12 O6 Zn1 2+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; H2 O1; H2 O1; H2 O1; None
60DIPDEL1013.0713.858.21105.88103.3664.901283.18P-12.00C19 H19 N9 O14 S1C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C7 H15 N3 S1 2+; None
61DIPDIP1021.905.1121.7790.00104.3490.002358.54P21/c4.00C17 H18 N10 O15C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C5 H12 N4 2+; H2 O1; None
62DIPDOV1025.0440.1810.1490.0090.0090.0010206.07Fdd216.00C18 H18 N10 O14C6 H2 N3 O7 1-; C6 H14 N4 2+; C6 H2 N3 O7 1-; None
63DIXJEZ6.8910.5211.4180.7077.4984.51794.78P-12.00C13 H12 N8 O7C7 H10 N5 1+; C6 H2 N3 O7 1-; None
64DOGWIF12.6613.0315.3080.5674.9361.242135.38P-14.00C38 H50 N10 O16C13 H23 N2 O1 1+; C6 H2 N3 O7 1-; C13 H23 N2 O1 1+; C6 H2 N3 O7 1-; None
65DOGWIF1012.6613.0315.3080.5674.9361.242135.38P-14.00C38 H50 N10 O16C13 H23 N2 O1 1+; C6 H2 N3 O7 1-; C13 H23 N2 O1 1+; C6 H2 N3 O7 1-; None
66DOKKIX10.2725.338.0090.0090.6090.002078.60P21/n4.00C21 H18 N4 O8C6 H2 N3 O7 1-; C15 H16 N1 O1 1+; None
67DUCZUX7.2712.8219.9490.0097.6490.001841.80P21/n4.00C17 H14 Cl1 N5 O8C11 H12 Cl1 N2 O1 1+; C6 H2 N3 O7 1-; at 110 K
68EFOMOB6.889.0511.1597.54104.0296.78659.71P-12.00C9 H11 N5 O8C6 H2 N3 O7 1-; C3 H9 N2 O1 1+; at 293 K
69EFOXAY7.1311.5620.0290.0097.3490.001635.12P21/n4.00C14 H18 N3 O7 P1C8 H16 P1 1+; C6 H2 N3 O7 1-; at 143 K
70EGUVAE7.309.6015.1386.4579.1479.951025.17P-12.00C19 H21 N5 O9C6 H2 N3 O7 1-; C13 H19 N2 O2 1+; at 296 K
71ENINIA4.2416.9521.8490.0092.0390.001570.28P21/c4.00C12 H10.52 N7 O7C6 H2 N3 O7 1-; C3 H4 N2; C3 H4.52 N2 1+; 298 K
72EQUSAM14.7013.3820.0990.00102.0590.003865.84P21/c8.00C38 H32 N8 O14 S2C13 H14 N1 S1 1+; C13 H14 N1 S1 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; 130 K
73EQUSEQ6.7011.5013.4473.8876.7581.93964.23P-12.00C19 H16 N4 O7 S1C13 H14 N1 S1 1+; C6 H2 N3 O7 1-; 130 K
74EROXAL14.413.7624.9490.0090.6090.001351.68P21/n4.00C12 H8 N6 O7C6 H2 N3 O7 1-; C6 H6 N3 1+; at 298 K
75EROXAL019.2311.9312.8890.0097.8690.001405.89P21/c4.00C12 H8 N6 O7C6 H2 N3 O7 1-; C6 H6 N3 1+; 298 K
76ESUXEV8.869.8210.6589.6286.8676.00897.70P-12.00C17 H20 N4 O8C11 H18 N1 O1 1+; C6 H2 N3 O7 1-; at 150 K
77EVIXOW8.379.8711.3678.0484.3474.39882.42P-12.00C18 H14 N6 O7C6 H2 N3 O7 1-; C12 H12 N3 1+; at 110 K
78EXIBOC6.339.2724.3890.0090.0090.001429.25P2121214.00C11 H12 N4 O9C5 H10 N1 O2 1+; C6 H2 N3 O7 1-; at 296 K
79EXIBOC0110.915.3512.4790.00109.1490.00688.03P212.00C11 H12 N4 O9C5 H10 N1 O2 1+; C6 H2 N3 O7 1-; at 293 K
80EYAHOB7.9812.8421.5290.0092.9290.002203.01P21/c4.00C29 H15 N5 O9C6 H2 N3 O7 1-; C10; C13 H13 N2 O2 1+; at 297 K
81EYISAI7.647.8912.9278.5077.6587.00745.45P-12.00C13 H13 N5 O7C6 H2 N3 O7 1-; C7 H11 N2 1+; 273 K
82EYISAI017.847.6913.5278.5077.6587.00780.22P12.00C26 H26 N10 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C7 H11 N2 1+; C7 H11 N2 1+; 293.1 K
83EYOHIJ6.7422.3813.7290.0097.0990.002054.09P21/n4.00C19 H19 N5 O9C6 H2 N3 O7 1-; C13 H17 N2 O2 1+; at 150 K
84FAFTEL6.2516.0615.2390.0095.6290.001520.00Pn4.00C12 H9 N5 O10C6 H6 N2 O3; C6 H3 N3 O7; None
85FAFTEL0110.344.7530.1890.0097.8490.001469.61P21/n4.00C12 H9 N5 O10C6 H6 N2 O3; C6 H3 N3 O7; at 168 K
86FASJIU28.095.1925.9090.00109.7190.003553.58C2/c8.00C17 H13 N5 O8C11 H11 N2 O1 1+; C6 H2 N3 O7 1-; at 298 K
87FEBDIA10.3012.4314.4366.3270.0872.461561.40P-12.00C18 H29 Cl1 N10 O11 S3C2 H6 O1 S1; C2 H6 O1 S1; C2 H6 O1 S1; C6 H9 Cl1 N7 O1 1+; C6 H2 N3 O7 1-; at 293 K
88FEPYUW14.786.6717.3190.00111.9790.001581.84P21/c4.00C13 H15 F1 N4 O9C6 H2 N3 O7 1-; C7 H13 F1 N1 O2 1+; at 100 K
89FEPZAD8.829.9711.4591.58111.48116.08819.34P-12.00C13 H15 F1 N4 O9C6 H2 N3 O7 1-; C7 H13 F1 N1 O2 1+; at 100 K
90FICWOF6.6125.707.9690.00107.5390.001289.08P212.00C18 H19 N9 O18C6 H11 N3 O2 2+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; H2 O1; H2 O1; at 293 K
91FIJSIA8.0511.2611.69115.46103.7699.53885.65P-12.00C14 H18 N4 O9C6 H2 N3 O7 1-; C8 H16 N1 O2 1+; None
92FIJSOG13.9521.6413.7390.00115.5290.003739.61C2/c8.00C15 H20 N4 O9C6 H2 N3 O7 1-; C9 H18 N1 O2 1+; None
93FINNOF10.7424.107.0990.0091.2190.001833.99P21/c4.00C16 H17 N5 O7C6 H2 N3 O7 1-; C10 H15 N2 1+; None
94FOGYEG7.1511.8515.46106.4595.1791.021249.45P12.00C36 H59 N10 O22 1+C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H14 N1 O2 1+; C6 H13 N1 O2; C6 H14 N1 O2 1+; C6 H14 N1 O2 1+; at 293 K
95FONJIC11.628.6612.0590.00111.5290.001127.68P21/n4.00C8 H10 N4 O7C6 H2 N3 O7 1-; C2 H8 N1 1+; at 293 K
96FOSQEL13.448.3914.8490.0094.8590.001667.57P21/c4.00C12 H18 N4 O10C6 H16 N1 O3 1+; C6 H2 N3 O7 1-; at 296 K
97FOSQIP23.938.4614.1190.0098.3290.002823.81C2/c4.00C16 H28 N5 O11 1+C10 H26 N2 O4 2+; C6 H2 N3 O7 1-; at 296 K
98FUDDOX22.369.0213.8890.0098.8590.002766.73C2/c8.00C11 H9 N5 O8C5 H7 N2 O1 1+; C6 H2 N3 O7 1-; None
99FUHDAO7.1310.6211.9684.2674.5077.56851.58P-12.00C14 H13 N7 O9C8 H11 N4 O2 1+; C6 H2 N3 O7 1-; at 110 K
100FUMKUT12.5413.3617.6693.2094.36110.972744.08P-14.00C60 H36 N14 Na2 O14Na1 1+; Na1 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C12 H8 N2; C12 H8 N2; C12 H8 N2; C12 H8 N2; None
101GAHHUT8.269.2619.9190.0091.4490.001521.76P21/c4.00C15 H10 N4 O8C6 H2 N3 O7 1-; C9 H8 N1 O1 1+; at 293 K
102GAHHUT028.269.2419.8590.0091.2890.001514.85P21/c4.00C15 H10 N4 O8C9 H8 N1 O1 1+; C6 H2 N3 O7 1-; at 300 K
103GAHJAB14.317.4514.7290.00116.6390.001401.68P21/n4.00C12 H9 N5 O8C6 H2 N3 O7 1-; C6 H7 N2 O1 1+; at 293 K
104GAHJAB0114.297.4314.7090.00116.6490.001394.82P21/n4.00C12 H9 N5 O8C6 H2 N3 O7 1-; C6 H7 N2 O1 1+; 293 K
105GASWOM11.9522.907.7590.00102.9890.002067.01P21/c4.00C19 H29 N5 O7C13 H27 N2 1+; C6 H2 N3 O7 1-; at 196 K
106GAVXUX5.9310.2311.60107.31100.6698.55644.57P-12.00C8 H8 N8 O7C2 H6 N5 1+; C6 H2 N3 O7 1-; at 292 K
107GAVXUX015.9010.1311.58106.96100.8898.02635.16P-12.00C8 H8 N8 O7C6 H2 N3 O7 1-; C2 H6 N5 1+; at 200 K
108GAWCOX23.548.7218.6290.00128.4890.002991.10C2/c8.00C12 H16 N4 O7C6 H2 N3 O7 1-; C6 H14 N1 1+; at 293 K
109GEBMEF18.807.7322.8890.0090.0090.003322.83Pbca8.00C13 H18 N4 O9C7 H16 N1 O2 1+; C6 H2 N3 O7 1-; at 105 K
110GEBMIJ11.347.2821.4290.00103.0190.001722.57P2/n4.00C13 H20 N4 O11C7 H16 N1 O3 1+; C6 H2 N3 O7 1-; H2 O1; at 105 K
111GEBMOP0111.627.4321.2090.00102.8690.001785.11P2/n4.00C14 H22 N4 O11C8 H18 N1 O3 1+; C6 H2 N3 O7 1-; H2 O1; at 105 K
112GERGER6.698.3512.4783.9177.5574.70655.95P-12.00C11 H10 N6 O7C5 H8 N3 1+; C6 H2 N3 O7 1-; at 153 K
113GESBAH7.8312.5520.7590.0093.5290.002036.06P21/c4.00C18 H27 N5 O7C12 H25 N2 1+; C6 H2 N3 O7 1-; None
114GEWSUW12.2619.407.6196.21100.49106.831678.19P-14.00C28 H32 N8 O16C8 H14 N1 O1 1+; C8 H14 N1 O1 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; None
115GICKAE13.278.1316.7490.0092.0090.001804.12P21/n4.00C17 H18 N4 O7C11 H16 N1 1+; C6 H2 N3 O7 1-; None
116GIRPON6.939.2123.6990.0095.2590.001504.98P21/n4.00C14 H9 N5 O8C8 H6 N2 O1; C6 H3 N3 O7; at 173 K
117GISDES5.888.0013.8188.0282.3288.74643.59P-12.00C10 H8 N6 O7C4 H6 N3 1+; C6 H2 N3 O7 1-; at 173 K
118GISDES015.918.0413.8788.8781.3589.62651.41P-12.00C10 H8 N6 O7C6 H2 N3 O7 1-; C4 H6 N3 1+; at 295 K
119GISJUP12.096.9723.4990.0096.5190.001966.00P21/n4.00C18 H19 N5 O9C6 H2 N3 O7 1-; C12 H17 N2 O2 1+; 173 K
120GOGCEM22.798.4323.9590.00110.6990.004304.64P2/c8.00C32 H46 N10 O14 S4C10 H21 N2 S2 1+; C10 H21 N2 S2 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; at 295 K
121GOTFAY7.3914.0711.7190.00104.6690.001178.20P212.00C17 H18 N8 O16C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C5 H14 N2 O2 2+; at 293 K
122GUNPIC1030.994.9919.6190.0095.3390.003020.87C2/c8.00C11 H10 N8 O9C6 H2 N3 O7 1-; C5 H6 N5 O1 1+; H2 O1; None
123HABNON7.748.8913.1097.3994.3591.42890.68P-12.00C15 H22 N4 O9C9 H20 N1 O2 1+; C6 H2 N3 O7 1-; at 105 K
124HACBAO7.1612.0418.4190.2494.4192.791581.14P-14.00C24 H30 N10 O16C6 H13 N2 O1 1+; C6 H13 N2 O1 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; None
125HAGBOG7.8015.4831.1390.0090.0090.003760.69P2121214.00C34 H30 N10 O18C11 H12 N2 O2; C6 H2 N3 O7 1-; C11 H13 N2 O2 1+; C6 H3 N3 O7; None
126HAGBOG017.7715.4631.0990.0090.0090.003737.09P2121214.00C34 H31 N10 O18 1+C11 H12 N2 O2; C6 H3 N3 O7; C6 H3 N3 O7; C11 H13 N2 O2 1+; at 296 K
127HANKOW8.1311.6522.5790.0095.9690.002127.58P214.00C40 H48 N8 O14C14 H22 N1 1+; C14 H22 N1 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; None
128HANMIU7.9918.1415.7890.0090.7490.002285.78P21/n4.00C21 H32 N4 O7C6 H2 N3 O7 1-; C15 H30 N1 1+; at 120 K
129HARHUF43.988.859.6390.0090.0090.003747.22Pbcn8.00C18 H10 N10 O14C6 H3 N3 O7; C6 H3 N3 O7; C6 H4 N4; at 173 K
130HARJAN6.0815.0914.7790.0090.9590.001353.92Cc4.00C11 H11 N5 O7C6 H2 N3 O7 1-; C5 H9 N2 1+; at 173 K
131HARJIV7.219.6210.2778.3182.1085.77689.51P-12.00C11 H11 N5 O7C6 H2 N3 O7 1-; C5 H9 N2 1+; at 173 K
132HARJIV017.329.6610.3378.5980.8485.80707.02P-12.00C11 H11 N5 O7C6 H2 N3 O7 1-; C5 H9 N2 1+; 293 K
133HARJOB6.2911.6510.3190.0093.3790.00753.29P212.00C10 H7 N7 O11C4 H4 N4 O4; C6 H3 N3 O7; at 173 K
134HARKAO8.025.8827.2190.0094.8090.001279.60P21/c4.00C10 H9 N5 O7C4 H7 N2 1+; C6 H2 N3 O7 1-; at 173 K
135HARKAO018.265.8427.6190.0095.5290.001324.91P21/c4.00C10 H9 N5 O7C6 H2 N3 O7 1-; C4 H7 N2 1+; 297 K
136HARKES7.259.1111.9583.2774.6179.68746.14P-12.00C12 H13 N5 O7C6 H2 N3 O7 1-; C6 H11 N2 1+; at 173 K
137HAVBAI9.1819.8613.2790.0090.0090.002416.99Pbcn8.00C8 H7 N7 O7C6 H2 N3 O7 1-; C2 H5 N4 1+; at 297 K
138HAVBAI019.2119.8713.3090.0090.0090.002434.36Pbcn8.00C8 H7 N7 O7C2 H5 N4 1+; C6 H2 N3 O7 1-; at 296 K
139HAVBAI039.1813.2819.8690.0090.0090.002419.56Pbcn8.00C8 H7 N7 O7C6 H2 N3 O7 1-; C2 H5 N4 1+; at 298.1 K
140HAVBEM25.506.1814.5990.0098.0790.002275.27C2/c8.00C7 H6 N8 O7C6 H2 N3 O7 1-; C1 H4 N5 1+; at 86 K
141HEHJUB22.108.0912.0690.0090.0090.002155.05Cmca8.00C8 H7 N5 O7C6 H2 N3 O7 1-; C2 H5 N2 1+; at 100 K
142HEWFAS22.118.1714.5290.00117.7590.002319.97C2/c4.00C12 H18 N5 O7 1+C6 H2 N3 O7 1-; C6 H16 N2 2+; at 296 K
143HEWFEW3.8925.8211.1790.0093.7290.001118.36P21/c4.00C7 H7 N5 O8C6 H2 N3 O7 1-; C1 H5 N2 O1 1+; at 296 K
144HEWFOG7.607.9414.6088.5681.7377.43851.32P-12.00C15 H12 N8 O7C6 H2 N3 O7 1-; C9 H10 N5 1+; at 296 K
145HIGYIG7.876.2028.7090.0090.0390.001400.00P21/n4.00C12 H10 N4 O8C6 H2 N3 O7 1-; C6 H8 N1 O1 1+; at 293 K
146HIGYOM7.2410.5819.5990.0095.1090.001493.46P21/c4.00C11 H14 N4 O9C6 H2 N3 O7 1-; C5 H12 N1 O2 1+; at 293 K
147HIHNER17.8315.0911.0290.00103.2690.002886.66P21/c4.00C22 H28 N8 O17C10 H24 N2 O3 2+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; None
148HIKWAZ9.349.6412.0684.6683.1979.021056.17P-12.00C16 H23 N7 O7C10 H21 N4 1+; C6 H2 N3 O7 1-; None
149HOBLUF7.2120.8011.2790.0091.1390.001689.44P21/n4.00C15 H20 N4 O7C6 H2 N3 O7 1-; C9 H18 N1 1+; at 149K
150HUZLAP12.768.0117.7490.0098.8490.001791.05P21/n4.00C15 H15 N5 O9C9 H13 N2 O2 1+; C6 H2 N3 O7 1-; at 295 K
151HUZSIE24.257.3925.9590.00161.0390.001513.13P21/c4.00C13 H10 N6 O7C6 H2 N3 O7 1-; C7 H8 N3 1+; at 298 K
152ICODUB7.4012.1020.1790.0091.9190.001805.61P21/c4.00C16 H18 N4 O7C6 H2 N3 O7 1-; C10 H16 N1 1+; at 293 K
153IDEJUW9.506.1013.7690.00107.8990.00758.66P212.00C11 H10 N6 O9C5 H8 N3 O2 1+; C6 H2 N3 O7 1-; at 293 K
154IFOSUT6.818.1916.8390.00100.0890.00925.34P212.00C19 H13 N5 O9C13 H11 N2 O2 1+; C6 H2 N3 O7 1-; at 100 K
155IHIMIX13.806.5514.5790.00103.6290.001279.14P21/n4.00C8 H8 N8 O7C6 H2 N3 O7 1-; C2 H6 N5 1+; 153 K
156IJUPEI7.2825.6810.6690.0090.0090.001993.49Pna214.00C19 H24 N4 O8C13 H22 N1 O1 1+; C6 H2 N3 O7 1-; at 223 K
157IJUYES8.2010.1813.7489.8078.1381.561109.64P-12.00C17 H18 N8 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C5 H14 N2 2+; at 295 K
158INEDIO3.7913.9212.1490.0090.8690.00640.69P212.00C10 H9 N5 O8C4 H7 N2 O1 1+; C6 H2 N3 O7 1-; at 293 K
159IPOMIJ6.8214.0320.2090.0094.5090.001924.87P21/c4.00C14 H18 N4 O7C8 H16 N1 1+; C6 H2 N3 O7 1-; at 150 K
160IPOZAO7.7825.088.1490.00118.4190.001396.79P21/n4.00C12 H9 N5 O8C6 H7 N2 O1 1+; C6 H2 N3 O7 1-; at 290 K
161IPOZAO017.7614.4924.7390.0090.0090.002779.80Pbca8.00C12 H9 N5 O8C6 H7 N2 O1 1+; C6 H2 N3 O7 1-; at 295 K
162IRIXOY11.7311.7015.3490.00108.3890.001998.18P21/c4.00C19 H20 Fe1 N4 O7C13 H18 Fe1 N1 1+; C6 H2 N3 O7 1-; 296 K
163ISIBIV11.8425.0513.3290.00102.9490.003851.13C2/c8.00C15 H19 N5 O10C9 H17 N2 O3 1+; C6 H2 N3 O7 1-; at 120 K
164ITIWIT7.488.0012.7087.5676.2668.84687.50P-12.00C8 H11 N7 O10C2 H7 N4 O2 1+; C6 H2 N3 O7 1-; H2 O1; 298 K
165IWATAB8.9712.1920.7390.0090.0090.002265.42Pc21n4.00C21 H28 N4 O7C6 H2 N3 O7 1-; C15 H26 N1 1+; at 100 K
166IWIKOO7.0211.1620.4390.0097.3090.001586.72P214.00C28 H36 N8 O14C8 H16 N1 1+; C8 H16 N1 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; at 143 K
167IYEYES7.4614.6016.7090.0094.0090.001815.08P21/n4.00C16 H16 N4 O8C10 H14 N1 O1 1+; C6 H2 N3 O7 1-; 293 K
168IYEYIW8.4510.7011.1867.3282.7780.88919.59P-12.00C16 H16 N4 O8C10 H14 N1 O1 1+; C6 H2 N3 O7 1-; 293 K
169JENTIG8.1210.5110.76113.52107.8791.60789.01P-12.00C14 H14 N4 O7C8 H12 N1 1+; C6 H2 N3 O7 1-; at 293 K
170JOWGAF22.1720.5417.3990.0095.9590.007872.87P21/c20.00C59.674 H89.348 N20 O34.739C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H2 N3 O6.739 1-; C6 H2 N3 O7 1-; C6 H16 N1 1+; C6 H16 N1 1+; C6 H16 N1 1+; C6 H16 N1 1+; C5.674 H15.348 N1 1+; at 120 K
171JUSRUK14.927.3813.5490.0095.4490.001484.18P21/a4.00C15 H10 N4 O7C6 H2 N3 O7 1-; C9 H8 N1 1+; None
172KABKIJ8.2213.5811.8290.00102.1290.001290.23P21/n4.00C11 H9 N5 O7C6 H2 N3 O7 1-; C5 H7 N2 1+; at 297 K
173KABKIJ018.2213.5911.8390.00102.0290.001291.90P21/n4.00C11 H9 N5 O7C6 H2 N3 O7 1-; C5 H7 N2 1+; at 295 K
174KABKIJ028.2313.5911.8590.00102.0190.001295.87P21/n4.00C11 H9 N5 O7C5 H7 N2 1+; C6 H2 N3 O7 1-; at 295 K
175KALHAJ21.9215.4019.8390.0090.0090.006692.43Cmca8.00C16 H27 N10 O16 1+C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C2 H9 N2 1+; C2 H10 N2 2+; H2 O1; H2 O1; 293 K
176KAMPIY5.3710.4611.36107.5596.2594.58599.98P-11.00C16 H12 N5 O7 1+C6 H2 N3 O7 1-; C10 H10 N2 2+; at 293 K
177KEQLEY9.6510.998.3579.8667.7566.62751.75P-12.00C12 H12 N6 O7C6 H2 N3 O7 1-; C6 H10 N3 1+; at 153 K
178KEQMAV7.2019.058.2390.0097.8190.001118.50P21/n4.00C8 H6 N6 O7C6 H2 N3 O7 1-; C2 H4 N3 1+; at 292 K
179KIKLEW12.363.7327.5790.0093.1390.001270.17P21/c4.00C11 H8 N4 O8C5 H6 N1 O1 1+; C6 H2 N3 O7 1-; at 298 K
180KIKLEW0112.363.7327.6190.0093.0890.001271.03P21/c4.00C11 H8 N4 O8C6 H2 N3 O7 1-; C5 H6 N1 O1 1+; at 295 K
181KOMTUC8.329.5716.8591.2998.60107.591261.00P-14.00C20 H24 N8 O16C6 H2 N3 O7 1-; C4 H10 N1 O1 1+; C6 H2 N3 O7 1-; C4 H10 N1 O1 1+; at 90.0 K
182KOMTUC018.369.6916.9991.9399.00107.171294.59P-14.00C20 H24 N8 O16C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C4 H10 N1 O1 1+; C4 H10 N1 O1 1+; at 293 K
183KORGUV9.9610.0310.44117.80115.3391.12801.96P-12.00C12 H12 N8 O8C6 H3 N3 O7; C5 H5 N5; C1 H4 O1; at 200 K
184KOTBAW16.297.5722.6890.0096.6190.002779.83I2/a4.00C12 H26 N7 Ni1 O9 1+C6 H24 N4 Ni1 O2 2+; C6 H2 N3 O7 1-; None
185KOWYEC7.9212.2620.0590.0096.6690.001932.57P21/c4.00C19 H15 N5 O7C6 H2 N3 O7 1-; C13 H13 N2 1+; 298 K
186KOYWAW6.7922.059.7190.00103.5090.001414.20P21/n4.00C11 H16 N4 O8C5 H14 N1 O1 1+; C6 H2 N3 O7 1-; at 105 K
187KURCUX8.779.7813.3171.3472.6275.491017.50P-12.00C20 H15 N7 O7C6 H2 N3 O7 1-; C7 H7 N2 1+; C7 H6 N2; 293 K
188KUVKUI5.7726.8011.2090.0097.3490.001715.93P21/n4.00C15 H16 N4 O7C6 H2 N3 O7 1-; C9 H14 N1 1+; at 293 K
189KUVLAP8.5111.3314.3390.00104.1690.001339.50P21/c4.00C11 H9 N5 O7C6 H2 N3 O7 1-; C5 H7 N2 1+; at 293 K
190KUVLAP018.5111.3514.3490.00104.2090.001342.62P21/c4.00C11 H9 N5 O7C6 H2 N3 O7 1-; C5 H7 N2 1+; at 295 K
191LAGDOM10.8615.999.1490.0090.2490.001586.03P21/a4.00C16 H9 N3 O9C6 H3 N3 O7; C10 H6 O2; None
192LEBXEW8.1510.3612.8497.48103.4897.401031.91P-12.00C18 H17 N5 O10C10 H9 N2 O2 1+; C6 H2 N3 O7 1-; C2 H6 O1; at 293 K
193LESRIM4.4111.9913.7090.0691.8097.74716.62P-12.00C12 H8 Cl1 F1 N4 O7C6 H2 N3 O7 1-; C6 H6 Cl1 F1 N1 1+; at 200 K
194LEWDUN13.466.7216.1690.0094.9190.001456.64P21/c4.00C14 H10 N4 O7C6 H3 N3 O7; C8 H7 N1; at 293 K
195LEYPOV9.2210.5411.3790.00105.7290.001063.15P212.00C20 H22 N4 O9C14 H20 N1 O2 1+; C6 H2 N3 O7 1-; at 293 K
196LIGYAD12.9315.727.5190.00101.8490.001493.90P21/c4.00C13 H12 N4 O7C6 H2 N3 O7 1-; C7 H10 N1 1+; at 150 K
197LOGBAM9.1513.9211.9690.00100.3290.001497.88P21/n4.00C14 H11 N5 O7C6 H2 N3 O7 1-; C8 H9 N2 1+; at 293 K
198LORQIT11.587.7319.9790.0091.4290.001786.96P21/n4.00C15 H20 N4 O9C6 H2 N3 O7 1-; C9 H18 N1 O2 1+; at 296 K
199LOWJUC7.3927.717.5390.0092.7290.001539.56P214.00C28 H26 N6 O14C6 H3 N3 O7; C8 H10; C6 H3 N3 O7; C8 H10; None
200LOWKAJ10.0118.3617.3890.0093.7190.003187.49P21/a4.00C26 H19 N9 O21C8 H10; C6 H3 N3 O7; C6 H3 N3 O7; C6 H3 N3 O7; None
201MANMUJ33.547.6425.0790.00114.9090.005822.25C2/c8.00C23 H25 N11 O16C5 H11 N1 O2; C3 H5 N2 1+; C6 H2 N3 O7 1-; C3 H5 N2 1+; C6 H2 N3 O7 1-; at 28 K
202MANMUJ0233.917.7725.3990.00114.7490.006071.26C2/c8.00C23 H25 N11 O16C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C5 H11 N1 O2; C3 H5 N2 1+; C3 H5 N2 1+; at 295 K
203MANMUJ037.6013.4016.37109.4798.3699.171516.77P-12.00C23 H25 N11 O16C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C5 H11 N1 O2; C3 H5 N2 1+; C3 H5 N2 1+; at 297 K
204MANMUJ0433.587.6625.1190.00114.7090.005868.16C2/c8.00C23 H25 N11 O16C5 H11 N1 O2; C3 H5 N2 1+; C6 H2 N3 O7 1-; C3 H5 N2 1+; C6 H2 N3 O7 1-; at 100 K
205MANMUJ0533.597.6725.1390.00114.7290.005879.28C2/c8.00C23 H25 N11 O16C5 H11 N1 O2; C3 H5 N2 1+; C6 H2 N3 O7 1-; C3 H5 N2 1+; C6 H2 N3 O7 1-; 100.0 K
206MANMUJ0633.597.6725.1390.00114.7290.005879.28C2/c8.00C23 H25 N11 O16C5 H11 N1 O2; C3 H5 N2 1+; C6 H2 N3 O7 1-; C3 H5 N2 1+; C6 H2 N3 O7 1-; 100.0 K
207MANMUJ0733.597.6725.1390.00114.7290.005879.28C2/c8.00C23 H25 N11 O16C5 H11 N1 O2; C3 H5 N2 1+; C6 H2 N3 O7 1-; C3 H5 N2 1+; C6 H2 N3 O7 1-; at 100.0 K
208MANMUJ0833.597.6725.1390.00114.7290.005879.28C2/c8.00C23 H25 N11 O16C5 H11 N1 O2; C3 H5 N2 1+; C6 H2 N3 O7 1-; C3 H5 N2 1+; C6 H2 N3 O7 1-; at 100.0 K
209MATJUP6.8011.0113.34108.73102.5195.33908.90P-12.00C20 H14 N4 O7C6 H2 N3 O7 1-; C14 H12 N1 1+; 295 K
210MIGTEC7.278.9827.5590.0090.0090.001799.09P2121214.00C18 H12 N4 O7 S1C12 H9 N1 S1; C6 H3 N3 O7; at 295 K
211MIGTEC016.979.8814.66105.0890.44110.00910.43P-12.00C18 H12 N4 O7 S1C12 H9 N1 S1; C6 H3 N3 O7; at 298 K
212MIMTIM15.886.8816.1190.0095.9890.001751.49P21/c4.00C20 H12 N4 O7C6 H3 N3 O7; C14 H9 N1; at 150 K
213MIRBAQ9.8319.4510.2990.00107.1090.001880.56P21/c4.00C16 H24 N4 O7C10 H22 N1 1+; C6 H2 N3 O7 1-; at 143 K
214MIYLIP8.9712.317.38104.3996.5083.65781.77P-12.00C14 H14 N4 O8C8 H12 N1 O1 1+; C6 H2 N3 O7 1-; at 250.0 K
215MNICPC13.268.047.89112.3894.97100.65752.60P-12.00C13 H11 N5 O8C6 H2 N3 O7 1-; C7 H9 N2 O1 1+; None
216MOXBUW5.0210.2111.5579.0081.1182.47571.42P-12.00C7 H8 N6 O8C6 H2 N3 O7 1-; C1 H6 N3 O1 1+; None
217MOYWUU7.6213.6720.0990.0094.4590.002085.12P21/n4.00C22 H19 N5 O7C16 H17 N2 1+; C6 H2 N3 O7 1-; at 100 K
218MUFRAG7.7429.8410.7390.0094.3190.002470.80P21/c4.00C24 H30 N4 O8C17 H24 N1 1+; C6 H2 N3 O7 1-; C1 H4 O1; at 210 K
219MUHRAI7.6311.6013.6382.9689.0570.241125.55P-12.00C18 H30 N4 O7C6 H2 N3 O7 1-; C12 H28 N1 1+; at 295 K
220MUSXEE12.7010.1821.3590.00101.0390.002710.41C2/c8.00C8 H9 N7 O7 S1C2 H7 N4 S1 1+; C6 H2 N3 O7 1-; at 295 K
221MUTMAQ7.918.0714.0283.3384.2583.97879.57P-12.00C16 H14 N6 O7C10 H12 N3 1+; C6 H2 N3 O7 1-; at 298 K
222NEBGIK9.419.8710.9477.5681.3481.08973.11P-12.00C17 H19 N5 O8C11 H17 N2 O1 1+; C6 H2 N3 O7 1-; None
223NERVEM7.3811.3820.7190.0091.1790.001739.07P21/c4.00C14 H22 N4 O7C6 H2 N3 O7 1-; C8 H20 N1 1+; at 173 K
224NEVKAB10.3615.1414.1090.00106.9490.002117.04Cc8.00C18 H15 N7 O11C6 H3 N3 O7; C6 H6 N2 O2; C6 H6 N2 O2; at 293 K
225NEVKAB019.3014.1413.1190.00107.0190.001648.96Cc4.00C18 H15 N7 O11C6 H3 N3 O7; C6 H6 N2 O2; C6 H6 N2 O2; at 293.1 K
226NINZAN24.946.9216.3090.0094.6190.002801.85P21/c8.00C20 H28 N8 O18C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C4 H12 N1 O2 1+; C4 H12 N1 O2 1+; at 293 K
227NIXKIO8.9811.3411.6876.6384.3968.841079.19P-12.00C23 H17 N3 O8C6 H3 N3 O7; C17 H14 O1; None
228NOLFAX5.3417.3914.8690.0098.5990.001363.72P21/n4.00C9 H9 N9 O7C6 H2 N3 O7 1-; C3 H7 N6 1+; at 163 K
229NOPSFC7.929.4123.0890.0092.1990.001718.82P21/n4.00C14 H13 Cl1 N4 O7 S1C8 H11 Cl1 N1 S1 1+; C6 H2 N3 O7 1-; None
230NOYQIB8.3111.0020.6287.4680.0369.931742.20P-12.00C28 H32 N8 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C16 H28 N2 2+; at 153 K
231NUQTID7.2327.658.2890.00110.6190.001550.52P21/n4.00C13 H15 N5 O7C6 H2 N3 O7 1-; C7 H13 N2 1+; at 200 K
232NUQTOJ8.946.2827.0490.0094.4790.001513.78P21/c4.00C12 H12 N6 O8C6 H2 N3 O7 1-; C6 H10 N3 O1 1+; at 200 K
233NUQXIH8.9218.1212.9990.0098.4390.002077.18P214.00C36 H40 Cl2 N8 O17 S1C11 H15 Cl1 N1 O1 1+; C11 H15 Cl1 N1 O1 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C2 H6 O1 S1; at 100 K
234OBIDAF11.9818.637.3190.0093.0790.001629.33P21/c4.00C14 H16 N4 O10C8 H14 N1 O3 1+; C6 H2 N3 O7 1-; at 293 K
235OCAMIP7.178.2111.32101.36101.3192.57637.92P-11.00C12 H22 N5 O8 1+H2 O1; C6 H2 N3 O7 1-; C6 H18 N2 2+; at 293 K
236OCAQOA11.776.7914.4290.00110.5390.001078.10P21/n4.00C7 H9 N5 O7C6 H2 N3 O7 1-; C1 H7 N2 1+; at 296 K
237OGIQOL7.4810.7812.04113.0796.26101.73854.19P-12.00C10 H11 N13 O7C4 H9 N10 1+; C6 H2 N3 O7 1-; at 93 K
238OHAXIG6.6810.6111.8873.5187.7775.79782.59P-12.00C13 H15 N5 O7C7 H13 N2 1+; C6 H2 N3 O7 1-; 293 K
239OKOVAM7.668.9620.5190.0090.0090.001406.91P2121214.00C9 H8 N6 O11C3 H6 N3 O4 1+; C6 H2 N3 O7 1-; at 293 K
240OLANUK9.819.5021.7790.00101.0990.001990.28P21/n4.00C19 H20 N6 O7C13 H18 N3 1+; C6 H2 N3 O7 1-; at 110 K
241OLAPAS14.557.9518.4390.00105.1390.002059.66P21/n4.00C21 H22 N6 O7C15 H20 N3 1+; C6 H2 N3 O7 1-; at 120 K
242OMEYIO8.0617.6413.1290.0092.9490.001863.73P21/n4.00C16 H22 N4 O7C10 H20 N1 1+; C6 H2 N3 O7 1-; at 143 K
243OWIVOG13.5620.459.4390.00110.8890.002443.34C2/c8.00C8 H9 N5 O7C6 H2 N3 O7 1-; C2 H7 N2 1+; at 295 K
244OWIVUM5.9113.7320.7690.0090.0090.001684.31P2121214.00C17 H12 N4 O7C6 H2 N3 O7 1-; C11 H10 N1 1+; at 295 K
245OWIWOH7.478.0513.7381.2078.6690.01799.94P12.00C30 H22 N10 O14C6 H2 N3 O7 1-; C9 H9 N2 1+; C6 H2 N3 O7 1-; C9 H9 N2 1+; at 295 K
246OWIWUN7.6027.128.2190.00110.5090.001584.88P21/n4.00C12 H13 N5 O9C6 H2 N3 O7 1-; C6 H9 N2 O1 1+; H2 O1; at 295 K
247OWIXAU11.208.3015.9890.0090.2090.001487.02P21/c4.00C14 H9 N5 O8C6 H2 N3 O7 1-; C8 H7 N2 O1 1+; at 295 K
248OWIXEY8.1113.3124.6790.0096.6590.002643.94P21/c8.00C20 H18 N10 O16C6 H2 N3 O7 1-; C4 H7 N2 O1 1+; C6 H2 N3 O7 1-; C4 H7 N2 O1 1+; at 295 K
249OWIXOI7.3215.2412.6890.0096.9790.001403.66P21/a4.00C12 H10 N4 O8C6 H2 N3 O7 1-; C6 H8 N1 O1 1+; at 295 K
250OWIXUO11.0911.2111.6493.83102.1198.331393.46P-14.00C24 H20 N8 O16C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H8 N1 O1 1+; C6 H8 N1 O1 1+; at 295 K
251OWIYAV10.535.1137.6490.0090.1790.002023.32P21/c4.00C18 H17 N5 O9C6 H2 N3 O7 1-; C6 H8 N1 O1 1+; C6 H7 N1 O1; at 295 K
252OWIYEZ15.218.2523.4290.0097.4190.002916.03C2/c8.00C11 H7 N5 O10C6 H3 N3 O7; C5 H4 N2 O3; at 295 K
253PAHCIL5.3823.2216.5890.0094.7090.002065.09P21/n4.00C16 H25 N5 O11C5 H11 N1 O2; C5 H12 N1 O2 1+; C6 H2 N3 O7 1-; at 293 K
254PARGIZ7.309.8010.8464.7088.6079.55688.10P-12.00C10 H14 N4 O7C6 H2 N3 O7 1-; C4 H12 N1 1+; None
255PASWEO6.9521.9211.5790.00110.9190.001645.77P21/c4.00C11 H15 N5 O9 S1C5 H13 N2 O2 S1 1+; C6 H2 N3 O7 1-; 100 K
256PEMCUG8.2111.8114.3985.4382.8679.731359.39P-14.00C24 H20 N8 O14C6 H8 N1 1+; C6 H8 N1 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; at 293 K
257PEMCUG018.1911.8713.9586.2582.7580.751326.77P-14.00C24 H20 N8 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H8 N1 1+; C6 H8 N1 1+; 153 K
258PEMCUG028.1511.8814.64102.0890.00100.691361.21P-14.00C24 H20 N8 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H8 N1 1+; C6 H8 N1 1+; 296 K
259PERXOZ20.7511.9716.5990.00112.3690.003810.31C2/c8.00C15 H23 N5 O7C6 H2 N3 O7 1-; C9 H21 N2 1+; None
260PEZLOV8.3712.757.66102.32103.2873.35752.07P-12.00C13 H10 N6 O7C7 H8 N3 1+; C6 H2 N3 O7 1-; None
261PEZLOV0124.7916.847.1190.0090.0090.002968.32Pbca8.00C13 H10 N6 O7C7 H8 N3 1+; C6 H2 N3 O7 1-; None
262PICRAC9.2519.139.7090.0090.0090.001717.62Pca218.00C12 H6 N6 O14C6 H3 N3 O7; C6 H3 N3 O7; None
263PICRAC119.2619.149.7190.0090.0090.001721.78Pca218.00C12 H6 N6 O14C6 H3 N3 O7; C6 H3 N3 O7; None
264PICRAC129.1818.839.8190.0090.0090.001696.28Pca218.00C12 H6 N6 O14C6 H3 N3 O7; C6 H3 N3 O7; at 173 K
265PICRAC139.1318.699.7990.0090.0090.001670.23Pca218.00C12 H6 N6 O14C6 H3 N3 O7; C6 H3 N3 O7; at 120 K
266PIXQOC11.1911.7715.4080.0874.8586.851929.40P-12.00C18 H33 Be3 N9 O36H15 Be3 O9 3+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; H2 O1; None
267PONTER7.9411.3812.07100.4998.28107.99995.71P-12.00C21 H20 N5 O7C15 H18 N2 1+; C6 H2 N3 O7 1-; None
268POPICR13.3319.097.1490.0090.0090.001816.23Ibca8.00C6 H2 K1 N3 O7C6 H2 N3 O7 1-; K1 1+; None
269POPICR1113.3319.117.1290.0090.0090.001813.81Ibca8.00C6 H2 K1 N3 O7C6 H2 N3 O7 1-; K1 1+; None
270PUFFIG8.219.3110.2993.9595.2890.38780.65P-12.00C12 H15 Cl1 N4 O8C6 H13 Cl1 N1 O1 1+; C6 H2 N3 O7 1-; at 293 K
271PUKDUW5.469.8916.8790.0095.1590.00906.15P212.00C12 H16 N8 O11C6 H14 N5 O4 1+; C6 H2 N3 O7 1-; 296 K
272PUMNER7.028.2812.05106.0599.1398.84650.76P-11.00C16 H18 N7 O7 1+C10 H16 N4 2+; C6 H2 N3 O7 1-; at 293 K
273PUPYII8.2911.3611.78112.0891.7796.651018.55P-12.00C21 H21 N5 O7C15 H19 N2 1+; C6 H2 N3 O7 1-; at 150 K
274PUPYOO9.0610.7111.7079.7788.1765.331014.18P-12.00C21 H25 N5 O9C11 H13 N2 1+; C6 H2 N3 O7 1-; C4 H10 O2; at 220 K
275PVVBGS018.8114.557.0595.1892.0797.34891.81P-12.00C20 H13 N3 O7C6 H3 N3 O7; C14 H10; None
276PVVBHJ0116.256.8714.3190.0096.6290.001586.47P21/a4.00C16 H11 N3 O7C6 H3 N3 O7; C10 H8; None
277PYNPCR21.0411.548.5190.0098.1090.002046.99P21/a4.00C21 H17 N5 O7C6 H2 N3 O7 1-; C5 H6 N1 1+; C10 H9 N1; None
278PYQAZP9.0314.438.30103.55101.4671.07985.64P12.00C38 H38 N10 O14C13 H17 N2 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C13 H17 N2 1+; None
279PYRPIC12.153.7826.6090.0093.0090.001219.98P21/c4.00C11 H8 N4 O7C5 H6 N1 1+; C6 H2 N3 O7 1-; None
280PYRPIC0112.113.7926.6290.0092.5790.001219.85P21/c4.00C11 H8 N4 O7C6 H2 N3 O7 1-; C5 H6 N1 1+; None
281PYRPIC0212.123.7826.6290.0092.5690.001219.55P21/c4.00C11 H8 N4 O7C6 H2 N3 O7 1-; C5 H6 N1 1+; None
282PYRPIC0310.168.987.2386.3880.1089.97648.52P-12.00C11 H8 N4 O7C6 H2 N3 O7 1-; C5 H6 N1 1+; None
283QADQUH13.107.2021.2290.0094.2990.001994.45P21/n4.00C17 H26 N6 O7C11 H24 N3 1+; C6 H2 N3 O7 1-; None
284QAKGUG3.8220.8221.4490.0090.0090.001704.11P2121214.00C12 H13 N7 O8C6 H2 N3 O7 1-; H2 O1; C3 H5 N2 1+; C3 H4 N2; at 291 K
285QAKYOS7.1021.648.1690.00100.3390.001233.10P21/c4.00C10 H9 N5 O7C6 H2 N3 O7 1-; C4 H7 N2 1+; at 295 K
286QALCIP8.568.6013.8884.2877.1678.05972.61P12.00C38 H40 N8 O16C13 H18 N1 O1 1+; C6 H2 N3 O7 1-; C13 H18 N1 O1 1+; C6 H2 N3 O7 1-; None
287QATKEC21.986.9720.7790.0090.0090.003183.19Pca218.00C24 H36 N8 O14C6 H2 N3 O7 1-; C6 H16 N1 1+; C6 H2 N3 O7 1-; C6 H16 N1 1+; at 293 K
288QAXTOZ13.6011.7414.4790.00102.8790.002252.88P2/a4.00C22 H25 N5 O8C16 H21 N2 1+; C6 H2 N3 O7 1-; H2 O1; at 293 K
289QEYCUS8.9721.386.6790.00106.9290.001225.36P21/n4.00C9 H8 N6 O7C3 H6 N3 1+; C6 H2 N3 O7 1-; None
290QICWEE10.4721.719.0090.0098.8490.002021.54P21/c4.00C16 H24 N6 O7C10 H22 N3 1+; C6 H2 N3 O7 1-; None
291QIQLIL7.308.2315.3699.9199.53106.73848.26P-12.00C15 H14 N4 O9C9 H12 N1 O2 1+; C6 H2 N3 O7 1-; None
292QIQLIL017.1512.2419.5990.0096.7790.001702.59P21/n4.00C15 H14 N4 O9C9 H12 N1 O2 1+; C6 H2 N3 O7 1-; None
293QIQLOR8.198.8619.7578.5985.1367.931301.14P-12.00C24 H25 N5 O11C9 H12 N1 O2 1+; C9 H11 N1 O2; C6 H2 N3 O7 1-; None
294QIQLUX4.1512.7317.5290.0093.8490.00923.04P212.00C15 H16 N4 O10C9 H12 N1 O2 1+; C6 H2 N3 O7 1-; H2 O1; None
295QIWZOL7.8912.4015.6880.8479.5584.711486.03P-12.00C24 H21 N9 O14 S1C12 H17 N3 S1 2+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; None
296QIXKIS7.868.338.9989.8483.1072.84557.84P-11.00C6 H14 N3 O13 Zn1 1+H12 O6 Zn1 2+; C6 H2 N3 O7 1-; at 293 K
297QIXREV7.728.1711.3098.1498.97109.25649.62P-11.00C14 H24 N7 O7 1+C6 H2 N3 O7 1-; C4 H12 N2 2+; C4 H10 N2; at 299 K
298QOGNIL7.0612.8913.3098.33104.8090.521156.59P-12.00C12 H19 Co1 N14 O13.006H15 Co1 N8 2+; C6 H2 N3 O6.006 1-; C6 H2 N3 O7 1-; 133 K
299QOGNOR6.8513.4918.5675.4289.7585.201653.02P-14.00C12 H32 Co2 N18 O24H12 Co1 N6 O4 1+; H12 Co1 N6 O4 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; H2 O1; H2 O1; at 100 K
300QONYID16.8422.047.6390.0095.8590.002815.67P21/c4.00C27 H17 N9 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C15 H13 N3 2+; at 296 K
301QONYUP12.496.5818.5390.00107.0490.001455.44P21/c4.00C12 H15 N7 O7C6 H3 N3 O7; C6 H12 N4; 296 K
302QONYUP0112.476.7218.7290.00107.1490.001499.36P21/c4.00C12 H15 N7 O7C6 H3 N3 O7; C6 H12 N4; 100 K
303QONZAW9.8710.1010.9067.2371.3082.68949.86P-12.00C19 H15 N5 O8C6 H2 N3 O7 1-; C1 H4 O1; C12 H9 N2 1+; at 296 K
304QOVQEY8.8813.2814.1499.82100.70105.091539.68P-14.00C24 H24 N12 O18C6 H10 N3 O2 1+; C6 H10 N3 O2 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; at 120 K
305QQQBTG0114.976.7215.1790.0093.6590.001522.73P21/a4.00C10 H13 N5 O11C6 H2 N3 O7 1-; C2 H6 N1 O2 1+; C2 H5 N1 O2; None
306QQQBTG0215.186.7314.9990.0093.6490.001527.86P21/c4.00C10 H13 N5 O11C2 H6 N1 O2 1+; C2 H5 N1 O2; C6 H2 N3 O7 1-; at 296 K
307QURNEX7.6720.868.2190.00114.5590.001194.10P21/n2.00C14 H16 N5 O7 1+C6 H2 N3 O7 1-; C8 H14 N2 2+; at 100 K
308QUWYAJ11.6516.487.5890.0094.2790.001450.51P21/c4.00C13 H12 N4 O7C7 H10 N1 1+; C6 H2 N3 O7 1-; at 123 K
309QUWYAJ0111.6516.487.5790.0094.2090.001448.88P21/c4.00C13 H12 N4 O7C6 H2 N3 O7 1-; C7 H10 N1 1+; 293 K
310QUWYEN4.3323.3715.2990.0094.6190.001542.14Cc4.00C12 H8 Cl2 N4 O7C6 H6 Cl2 N1 1+; C6 H2 N3 O7 1-; at 123 K
311QUYPOQ15.387.1525.3590.00125.5090.002270.59C2/c4.00C12 H16 N5 O7 1+C6 H2 N3 O7 1-; C6 H14 N2 2+; at 93 K
312RAGMOC12.8326.097.1690.00101.1890.002350.69P21/c4.00C20 H29 N5 O11C6 H2 N3 O7 1-; C7 H14 N1 O2 1+; C7 H13 N1 O2; at 293 K
313RATBET10.3615.3513.3990.0096.3890.002115.99Cc4.00C20 H17 N5 O11C6 H3 N3 O7; C7 H7 N1 O2; C7 H7 N1 O2; None
314RAVNAG6.808.9421.0790.0092.6490.001280.53P21/n2.00C12 H14 N13 O7 1+C6 H2 N3 O7 1-; C6 H12 N10 2+; 130 K
315RAYVOE4.5812.0612.29104.7297.6995.83643.65P-12.00C9 H10 N4 O9C3 H8 N1 O2 1+; C6 H2 N3 O7 1-; at 296 K
316REYDAA12.689.9811.8290.00102.5390.001460.22P21/n4.00C13 H12 N4 O7C6 H2 N3 O7 1-; C7 H10 N1 1+; None
317REYDEE10.938.5017.9790.00103.4290.001623.64P21/n4.00C14 H14 N4 O7C6 H2 N3 O7 1-; C8 H12 N1 1+; None
318REYDEE0116.009.1510.3990.0090.0090.001520.55Pna214.00C14 H14 N4 O7C8 H12 N1 1+; C6 H2 N3 O7 1-; at 90.0 K
319REYDII21.668.0814.4990.00118.4590.002229.42C2/c4.00C12 H12 N5 O7 1+C6 H2 N3 O7 1-; C6 H10 N2 2+; None
320REYDOO14.856.9913.3090.0091.1390.001379.66P21/a4.00C12 H11 N5 O7C6 H2 N3 O7 1-; C6 H9 N2 1+; None
321REYDUU17.2021.977.1990.0090.0090.002717.23Pbca8.00C12 H11 N5 O7C6 H2 N3 O7 1-; C6 H9 N2 1+; None
322REYKEM7.2212.4219.5690.0090.0090.001753.44P2121214.00C16 H17 N5 O7C6 H2 N3 O7 1-; C10 H15 N2 1+; at 150 K
323RITKEM4.8528.8011.6490.00101.3690.001592.70P21/c4.00C12 H12 N6 O10C6 H8 N3 O2 1+; C6 H2 N3 O7 1-; H2 O1; at 299 K
324ROHDIB11.8721.598.4890.00102.5890.002121.81P21/c4.00C18 H28 N4 O7 Si1C12 H26 N1 Si1 1+; C6 H2 N3 O7 1-; None
325RUDRAJ23.525.468.7890.0096.6690.001119.93P212.00C18 H12 N10 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H8 N4 2+; None
326RUDRAJ0123.525.468.7890.0096.6690.001119.93P21/a2.00C12 H10 N7 O7 1+C6 H2 N3 O7 1-; C6 H8 N4 2+; None
327RUJSIZ4.3512.0814.0687.7885.9580.53726.61P-12.00C12 H9 Br1 N4 O7C6 H7 Br1 N1 1+; C6 H2 N3 O7 1-; at 298 K
328RUXDET5.7410.2811.56109.1699.9897.24622.71P-12.00C7 H7 N9 O7C1 H5 N6 1+; C6 H2 N3 O7 1-; at 293 K
329SAFNOF11.295.0513.1190.00112.7090.00688.88P212.00C10 H10 N4 O9 S1C4 H8 N1 O2 S1 1+; C6 H2 N3 O7 1-; 298 K
330SAHTIE8.7212.5715.2290.04109.0398.971556.41P-12.00C27 H34 N8 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C15 H30 N2 2+; None
331SARJEB11.6716.387.5690.0093.9790.001441.43P21/c4.00C12 H9 Cl1 N4 O7C6 H2 N3 O7 1-; C6 H7 Cl1 N1 1+; at 293 K
332SASKII7.808.2510.95101.1492.8190.57689.88P-12.00C11 H11 N5 O7C6 H2 N3 O7 1-; C5 H9 N2 1+; at 296 K
333SASKII018.106.0514.7090.0097.8290.00713.65P212.00C11 H11 N5 O7C6 H2 N3 O7 1-; C5 H9 N2 1+; at 293 K
334SASKOO7.6811.8313.5398.55101.7991.841187.04P-14.00C18 H16 N10 O15C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; H2 O1; C3 H5 N2 1+; C3 H5 N2 1+; at 296 K
335SASKUU14.737.0917.5490.0093.9590.001827.71P21/c4.00C17 H17 N5 O8C10 H11 N2 1+; C6 H2 N3 O7 1-; C1 H4 O1; at 296 K
336SASLAB16.0821.1811.5990.0094.0890.003935.98P21/c8.00C34 H37 N15 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C10 H15 N4 1+; C10 H15 N4 1+; C2 H3 N1; at 296 K
337SATLUV8.068.0812.0393.2795.87113.46711.07P-12.00C12 H8 N4 O9C6 H6 N1 O2 1+; C6 H2 N3 O7 1-; at 293 K
338SAZXEZ11.018.8817.3790.0099.5990.001673.12P21/n4.00C12 H12 N6 O10C6 H10 N3 O3 1+; C6 H2 N3 O7 1-; 293.1 K
339SAZXOJ14.197.3915.4790.00110.3390.001520.23P21/n4.00C12 H13 N5 O8C6 H2 N3 O7 1-; C6 H11 N2 O1 1+; 293.1 K
340SEGGAM6.8411.5322.2690.0090.0090.001755.34P2121214.00C14 H20 N4 O10C6 H2 N3 O7 1-; C8 H18 N1 O3 1+; None
341SEKHIA8.3111.0611.21102.47103.27108.55902.93P-12.00C13 H19 N5 O9C6 H2 N3 O7 1-; C7 H17 N2 O2 1+; at 298 K
342SEKHOG8.3016.9917.7990.0090.1590.002510.47P21/n4.00C19 H24 N8 O14C7 H20 N2 2+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; at 298 K
343SEKHUM9.448.2523.5390.0091.7090.001832.67P21/n4.00C15 H21 N5 O7C9 H19 N2 1+; C6 H2 N3 O7 1-; at 298 K
344SERPIC14.176.9118.7590.00101.6590.001797.72P21/c4.00C16 H17 N5 O9C10 H13 N2 O1 1+; C6 H2 N3 O7 1-; H2 O1; None
345SERPIC0114.086.7918.6490.00101.3690.001747.95P21/c4.00C16 H17 N5 O8.927C10 H13 N2 O1 1+; C6 H2 N3 O7 1-; H2 O0.927; at 90 K
346SEYCEF17.2817.367.0090.0097.1390.002085.06Cc4.00C19 H20 N6 O8C6 H3 N3 O7; C13 H17 N3 O1; at 295 K
347SEZREU8.9413.5020.2090.0090.0090.002437.70Pbca8.00C9 H7 N5 O7C3 H5 N2 1+; C6 H2 N3 O7 1-; None
348SIGQUV7.4012.1421.5890.0089.6290.001938.62P21/c4.00C18 H24 N4 O7C6 H2 N3 O7 1-; C12 H22 N1 1+; at 296.1 K
349SOGWOA9.3422.1910.0490.0097.8290.002062.54P21/n4.00C18 H22 N4 O9C12 H20 N1 O2 1+; C6 H2 N3 O7 1-; None
350SOMPIV11.2214.6214.1890.00104.4190.002253.83Pc2.00C38 H36 Cl2 N13 O21 1+C10 H14 Cl1 N2 1+; C10 H14 Cl1 N2 1+; C6 H3 N3 O7; C6 H2 N3 O7 1-; C6 H3 N3 O7; at 173 K
351SUXPOR7.0311.1124.7890.0090.0090.001936.03P2121214.00C17 H22 N4 O7C11 H20 N1 1+; C6 H2 N3 O7 1-; at 293 K
352SUXQAE14.0812.2122.5090.00102.1890.003780.18P218.00C68 H88 N16 O28C11 H20 N1 1+; C11 H20 N1 1+; C11 H20 N1 1+; C11 H20 N1 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; at 298 K
353TABJIP11.8014.297.1290.0097.6390.001190.16P21/c4.00C8 H10 N4 O8C6 H2 N3 O7 1-; C2 H8 N1 O1 1+; None
354TABJIP0111.8014.277.1190.0097.7390.001185.60P21/c4.00C8 H10 N4 O8C6 H2 N3 O7 1-; C2 H8 N1 O1 1+; at 293 K
355TAMMAY16.3311.4413.4490.0096.9690.002492.43P21/c8.00C16 H16 N12 O16C6 H2 N3 O7 1-; C2 H4 N3 1+; C6 H2 N3 O7 1-; C2 H4 N3 1+; H2 O1; H2 O1; 297 K
356TAPBET10.916.7416.4490.00103.4090.001176.75P21/c4.00C8 H11 N5 O7C2 H9 N2 1+; C6 H2 N3 O7 1-; at 110 K
357TAPBIX8.2313.0210.6490.00104.4390.001104.72P21/n2.00C8 H14 N5 O8 1+C2 H10 N2 2+; C6 H2 N3 O7 1-; H2 O1; at 110 K
358TAPMEC6.5823.1311.9691.02104.7690.371760.93P-14.00C30 H40 N8 O18C9 H18 N1 O2 1+; C9 H18 N1 O2 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; at 105 K
359TAZMOY6.9913.3116.02105.6898.69100.721377.60P-14.00C20 H24 N12 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C4 H10 N3 1+; C4 H10 N3 1+; at 100 K
360TBTDQU109.2410.4822.5890.00107.6790.002084.77P21/c4.00C19 H28 N4 O7C13 H26 N1 1+; C6 H2 N3 O7 1-; None
361TCYPIC12.4315.597.2490.0099.8190.001382.64P21/c4.00C10 H8 N6 O7 S1C4 H6 N3 S1 1+; C6 H2 N3 O7 1-; None
362TEFLUL32.839.995.0590.0091.2590.001656.18P21/n4.00C12 H17 N7 O9C6 H2 N3 O7 1-; C6 H15 N4 O2 1+; None
363TEFMAS17.805.0010.7390.0098.3290.00945.93P212.00C12 H21 N7 O11C6 H2 N3 O7 1-; C6 H15 N4 O2 1+; H2 O1; H2 O1; None
364TEFMEW10.3715.965.0899.0799.1374.70794.78P12.00C24 H34 N10 O18C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H15 N2 O2 1+; C6 H15 N2 O2 1+; None
365TEFMEW015.0810.3615.9574.7080.8980.88792.82P12.00C24 H34 N10 O18C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H15 N2 O2 1+; C6 H15 N2 O2 1+; 293 K
366TEFMIA11.6914.067.3690.00104.6590.001171.04P212.00C17 H18 N8 O16C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C5 H14 N2 O2 2+; None
367TERSAK15.009.8313.4690.00116.6190.001774.56P21/c4.00C19 H17 N3 O7C6 H3 N3 O7; C13 H14; at 200 K
368TETRIU6.9910.4925.0490.0090.0590.001835.44P21/n4.00C14 H20 N4 O9C8 H18 N1 O2 1+; C6 H2 N3 O7 1-; at 293 K
369TEZMAO8.168.4910.3579.7782.0288.95699.59P-12.00C12 H10 N4 O8C6 H8 N1 O1 1+; C6 H2 N3 O7 1-; at 298 K
370TGUPIC1030.935.1420.1990.0098.0390.003177.26C2/c8.00C11 H10 N8 O8 S1C6 H2 N3 O7 1-; C5 H6 N5 S1 1+; H2 O1; None
371TIHMOO11.4620.6917.0290.00104.2890.003913.56P21/n8.00C30 H28 F2 N10 O16C9 H11 F1 N2 O1; C9 H11 F1 N2 O1; C6 H3 N3 O7; C6 H3 N3 O7; at 295 K
372TIRVOH7.899.2512.34105.05101.6796.21839.48P-12.00C16 H12 N6 O7C10 H10 N3 1+; C6 H2 N3 O7 1-; at 296 K
373TIRVOH019.2014.6513.1890.00108.9290.001680.71P21/c4.00C16 H12 N6 O7C10 H10 N3 1+; C6 H2 N3 O7 1-; at 153 K
374TIRVOH029.1814.5913.1690.00108.9290.001667.98P21/c4.00C16 H12 N6 O7C6 H2 N3 O7 1-; C10 H10 N3 1+; at 100 K
375TITNAM25.347.1613.2290.0090.0090.002399.23Pccn4.00C6 H16 Mn1 N3 O14 1+H12 Mn1 O6 2+; C6 H2 N3 O7 1-; H2 O1; at 294 K
376TIXHAJ22.229.509.9690.0098.8690.002075.84P21/n4.00C20 H21 N5 O7C14 H19 N2 1+; C6 H2 N3 O7 1-; None
377TIXHAJ0116.2218.216.9690.0090.0090.002057.44Pnam4.00C20 H21 N5 O7C14 H19 N2 1+; C6 H2 N3 O7 1-; None
378TIXHAJ0222.149.489.7990.0099.5490.002026.13P21/n4.00C20 H21 N5 O7C14 H19 N2 1+; C6 H2 N3 O7 1-; at 150 K
379TLPICR1115.4315.833.9590.0091.0690.00964.96P21/a4.00C6 H2 N3 O7 Tl1Tl1 1+; C6 H2 N3 O7 1-; None
380TOHGUS15.1015.3813.3790.00116.4390.002780.53C2/c8.00C11 H9 N5 O9C6 H2 N3 O7 1-; C5 H7 N2 O2 1+; None
381TONBEF11.276.6714.8990.00106.9990.001069.67P21/n2.00C10 H14 N5 O7 1+C6 H2 N3 O7 1-; C4 H12 N2 2+; at 293 K
382TPTPCM11.7311.557.97100.3481.3197.981043.23P-12.00C18 H19 N5 O10C11 H13 N2 O2 1+; C1 H4 O1; C6 H2 N3 O7 1-; None
383TRYPIC15.936.9121.8490.00133.8890.001733.34P21/c4.00C16 H15 N5 O7C10 H13 N2 1+; C6 H2 N3 O7 1-; None
384UBEFEO8.2313.6611.8590.00101.9090.001303.77P21/n4.00C12 H10 N4 O7C6 H8 N1 1+; C6 H2 N3 O7 1-; at 295 K
385UBEFEO018.128.7011.3298.24100.32117.64673.18P-12.00C12 H10 N4 O7C6 H2 N3 O7 1-; C6 H8 N1 1+; 293 K
386UBEFIS8.2624.478.1490.00119.1690.001436.00P21/c4.00C13 H12 N4 O7C7 H10 N1 1+; C6 H2 N3 O7 1-; at 295 K
387UBEFOY15.9815.336.1490.0090.0090.001503.14Pna214.00C13 H12 N4 O7C7 H10 N1 1+; C6 H2 N3 O7 1-; at 295 K
388UBEFUE4.0227.8213.8790.0095.6790.001542.16P21/c4.00C14 H14 N4 O7C8 H12 N1 1+; C6 H2 N3 O7 1-; at 295 K
389UBEGAL12.436.8017.9190.0095.3990.001507.36P21/c4.00C15 H10 N4 O7C9 H8 N1 1+; C6 H2 N3 O7 1-; at 295 K
390UBEGEP12.0729.583.9790.0090.0090.001418.17Pna214.00C11 H11 N5 O8C6 H2 N3 O7 1-; C5 H7 N2 1+; H2 O1; at 295 K
391UBEGOZ31.4629.426.3990.0090.0090.005917.21Fdd216.00C11 H8 N6 O9C5 H6 N3 O2 1+; C6 H2 N3 O7 1-; at 295 K
392UBEGUF10.668.8014.2890.0096.3590.001331.16Cc4.00C11 H9 N5 O8C6 H2 N3 O7 1-; C5 H7 N2 O1 1+; at 295 K
393UBEHAM35.024.6129.0990.00142.0590.002891.51C2/c8.00C12 H11 N5 O7C6 H2 N3 O7 1-; C6 H9 N2 1+; at 295 K
394UBEHEQ4.0611.0730.9990.0090.0090.001391.71P2121214.00C12 H11 N5 O8C6 H2 N3 O7 1-; C6 H9 N2 O1 1+; at 295 K
395UBEHIU5.429.9627.5390.0090.6890.001486.84P21/n4.00C12 H10 N4 O10C6 H6 N1 O2 1+; H2 O1; C6 H2 N3 O7 1-; at 295 K
396UBEHOA15.876.7515.7390.00115.2590.001523.95P21/c4.00C12 H10 N4 O10C6 H6 N1 O2 1+; C6 H2 N3 O7 1-; H2 O1; at 295 K
397UBEHUG9.6311.6817.4088.5484.6785.151942.19P-14.00C36 H27 N10 O22 1+C6 H6 N1 O2 1+; C6 H6 N1 O2 1+; C6 H5 N1 O2; C6 H6 N1 O2 1+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; at 295 K
398UBEJES14.087.4916.0990.00116.3990.001520.79P21/c4.00C13 H10 N4 O9C6 H2 N3 O7 1-; C7 H8 N1 O2 1+; at 295 K
399UBEJIW7.828.2212.3994.17104.29101.19751.27P-12.00C13 H10 N4 O9C6 H2 N3 O7 1-; C7 H8 N1 O2 1+; at 295 K
400UBEJOC8.058.9313.1393.37100.5294.69921.89P-12.00C18 H12 N4 O8C12 H10 N1 O1 1+; C6 H2 N3 O7 1-; at 295 K
401UBEJUI7.5210.9922.0590.0090.7990.001822.65P21/c4.00C18 H12 N4 O8C12 H10 N1 O1 1+; C6 H2 N3 O7 1-; at 295 K
402UBEKAP7.298.2312.1697.12106.6191.11692.59P-12.00C11 H8 Cl1 N5 O7C5 H6 Cl1 N2 1+; C6 H2 N3 O7 1-; at 295 K
403UCOFUO7.419.3812.3771.6875.7277.39781.79P-12.00C16 H11 N5 O7C10 H9 N2 1+; C6 H2 N3 O7 1-; at 120 K
404UDICEP12.2413.3610.9892.5394.8365.171623.43P-12.00C25 H34 N10 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C13 H30 N4 2+; at 296 K
405UGUKIS13.2920.959.6090.00113.8490.002444.89C2/c8.00C7 H8 N5 O7 S1C6 H2 N3 O7 1-; C1 H6 N2 S1 1+; at 298.1 K
406UJIFID6.909.2910.6095.0593.72102.17658.57P-11.00C18 H18 N7 O7 1+C6 H2 N3 O7 1-; C12 H16 N4 2+; at 150 K
407UJOGOQ13.4413.758.3790.00100.7590.001519.17P21/c4.00C12 H15 N5 O8C6 H13 N2 O1 1+; C6 H2 N3 O7 1-; at 200 K
408UJOQUF29.755.2820.7490.00130.0390.002493.87C2/c4.00C16 H14 N5 O8 1+C6 H2 N3 O7 1-; H2 O1; C10 H10 N2 2+; at 296.1 K
409ULAPAA8.0011.5313.1869.4773.2180.051086.73P-12.00C14 H14 N12 O15C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; H2 O1; C2 H8 N6 2+; 153 K
410ULETEL13.4820.448.0490.0090.0090.002215.16Pnma4.00C8 H16 N5 O9 1+C6 H2 N3 O7 1-; C2 H10 N2 2+; H2 O1; H2 O1; at 295 K
411UMIXOF9.319.4315.2090.00107.8490.001270.15P21/c4.00C10 H9 N5 O7C6 H2 N3 O7 1-; C4 H7 N2 1+; 298 K
412UMUXIJ8.8111.0711.2579.3473.0686.951031.68P-12.00C19 H19 N5 O10C12 H13 N2 O2 1+; C6 H2 N3 O7 1-; C1 H4 O1; at 123 K
413UNAXEO12.814.7918.2990.00104.4790.001086.55P21/n4.00C8 H6 N6 O7C6 H2 N3 O7 1-; C2 H4 N3 1+; 293 K
414UNEROV22.824.8122.5690.0093.9890.002469.50C2/c8.00C8 H8 N8 O7C6 H2 N3 O7 1-; C2 H6 N5 1+; at 296 K
415UNEROV0122.834.8122.5690.0094.1790.002469.88C2/c8.00C8 H8 N8 O7C6 H2 N3 O7 1-; C2 H6 N5 1+; at 296 K
416UNIHUU8.019.6514.6981.2882.2671.071057.06P-12.00C20 H21 N5 O9C11 H13 N2 O1 1+; C6 H2 N3 O7 1-; C3 H6 O1; at 123 K
417UNUQOK9.2210.0235.0590.0090.0090.003235.99Pbca8.00C12 H7 Cl3 N4 O7C6 H4 Cl3 N1; C6 H3 N3 O7; at 298 K
418UNUTIH5.4516.9019.9490.0094.0690.001831.75P21/n4.00C18 H14 N6 O7C12 H12 N3 1+; C6 H2 N3 O7 1-; at 180 K
419UXIPOH14.2917.026.8390.0090.0090.001660.45Cmc214.00C11 H18 N6 O8C6 H2 N3 O7 1-; C3 H8 N2 O1; C2 H8 N1 1+; at 293 K
420VATCEY11.315.0226.8090.00100.6290.001495.01P21/c4.00C12 H10 N8 O7C6 H8 N5 1+; C6 H2 N3 O7 1-; None
421VATTER8.129.2311.7071.0676.0884.36805.03P-12.00C16 H12 N4 O7C10 H10 N1 1+; C6 H2 N3 O7 1-; at 298 K
422VAZJAI6.889.3511.92105.3991.86111.34680.73P-12.00C11 H14 N4 O7C6 H2 N3 O7 1-; C5 H12 N1 1+; at 293 K
423VECXOR9.179.4211.5590.24103.8997.31959.36P-12.00C18 H19 N5 O7C6 H2 N3 O7 1-; C12 H17 N2 1+; at 273 K
424VICPOM5.0013.9326.0790.0090.9990.001813.47P21/n4.00C16 H12 N8 O8C10 H10 N5 O1 1+; C6 H2 N3 O7 1-; None
425VINFEF6.987.0515.6083.8481.9982.66750.63P-11.00C8 H18 Mg1 N7 O13 1+H12 Mg1 O6 2+; C6 H2 N3 O7 1-; C2 H4 N4; at 153 K
426VIZKOG7.929.7310.79108.30109.3994.34729.63P-12.00C13 H12 N4 O7C7 H10 N1 1+; C6 H2 N3 O7 1-; at 298 K
427VOMROF13.033.8328.5990.0099.1890.001408.52P21/c4.00C9 H11 N9 O7C6 H2 N3 O7 1-; C3 H9 N6 1+; at 100 K
428VOMRUL14.865.7416.8490.00104.9690.001386.71P21/c4.00C9 H10 N8 O7C6 H2 N3 O7 1-; C3 H8 N5 1+; at 200 K
429VOMSAS14.635.9516.3390.00102.4090.001389.62P21/c4.00C9 H10 N8 O7C3 H8 N5 1+; C6 H2 N3 O7 1-; at 100 K
430VUTLIF13.1211.5415.5890.00108.7990.002233.07P21/n4.00C23 H26 N4 O7C6 H2 N3 O7 1-; C17 H24 N1 1+; None
431VUWKUU11.4716.827.7190.0091.2990.001486.52P21/c4.00C13 H10 N4 O9C7 H8 N1 O2 1+; C6 H2 N3 O7 1-; at 298 K
432VUWLAB9.2322.1222.4690.0090.0090.004586.88Pbca8.00C16 H25 N10 O15 1+C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C2 H9 N2 1+; H2 O1; C2 H10 N2 2+; at 298 K
433VUWLEF31.083.7322.8890.00131.1690.001994.19C2/c8.00C6 H9 N5 O8C6 H2 N3 O7 1-; H5 N2 1+; H2 O1; at 298 K
434VUWLIJ9.8110.8315.8190.0090.3690.001679.85P21/c4.00C15 H14 N4 O8C6 H2 N3 O7 1-; C9 H12 N1 O1 1+; at 298 K
435VUWLIJ019.8210.8515.8590.0090.1590.001688.36P21/c4.00C15 H14 N4 O8C9 H12 N1 O1 1+; C6 H2 N3 O7 1-; 298 K
436VUWLIJ029.7510.7915.7890.0090.7790.001660.04P21/c4.00C15 H14 N4 O8C6 H2 N3 O7 1-; C9 H12 N1 O1 1+; 293 K
437VUWXIU8.4412.0412.6362.7886.4573.771091.53P-12.00C20 H31 N5 O7C6 H2 N3 O7 1-; C14 H29 N2 1+; None
438WADLAQ13.297.0015.3090.0092.6390.001421.13P21/c4.00C12 H11 N5 O7C6 H9 N2 1+; C6 H2 N3 O7 1-; at 298 K
439WAJKAW12.249.2112.8990.00106.7790.001392.72P21/c4.00C10 H7 N9 O7C6 H2 N3 O7 1-; C4 H5 N6 1+; 163 K
440WAMPOQ10.375.1613.1290.0093.2090.00700.89P212.00C10 H11 N5 O10C4 H9 N2 O3 1+; C6 H2 N3 O7 1-; at 293 K
441WAMPOQ0110.245.1113.0690.0094.1390.00682.44P212.00C10 H11 N5 O10C6 H2 N3 O7 1-; C4 H9 N2 O3 1+; at 100K
442WASBEZ8.3211.8320.7890.0096.5790.002030.86P21/c4.00C20 H22 N4 O7C6 H2 N3 O7 1-; C14 H20 N1 1+; at 153 K
443WAVXIB11.3326.978.0790.00104.7690.002382.57P21/c4.00C17 H20 N8 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C5 H16 N2 2+; at 293 K
444WIBZAI12.789.598.2080.07108.6295.53937.28P-12.00C16 H16 N6 O7C10 H14 N3 1+; C6 H2 N3 O7 1-; None
445WINQAM6.8719.8922.5990.0090.0090.003088.33P2121214.00C25 H25 N11 O14C11 H18 N4 2+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C2 H3 N1; at 292 K
446WOBPIN9.1011.6212.17113.54110.0695.881064.28P-12.00C16 H25 Cl1 N4 O7 Si1C10 H22 Cl1 N1 Si1; C6 H3 N3 O7; at 293 K
447WOKGEI7.1819.4411.1390.0090.0090.001554.36Pna214.00C13 H16 N4 O9C7 H14 N1 O2 1+; C6 H2 N3 O7 1-; at 193 K
448XALZOA12.4416.957.4590.00106.4490.001506.40P21/c4.00C13 H12 N4 O7C6 H2 N3 O7 1-; C7 H10 N1 1+; at 293 K
449XAZNAO7.0812.1014.89103.9097.04101.731192.43P-12.00C16 H25 N5 O11 S2C5 H11 N1 O2 S1; C5 H12 N1 O2 S1 1+; C6 H2 N3 O7 1-; at 293 K
450XEQXEX8.1522.5510.0390.0097.3090.001829.74P21/n4.00C14 H22 N4 O9C6 H2 N3 O7 1-; C7 H16 N1 O1 1+; C1 H4 O1; at 120 K
451XEQXIB8.118.4412.7195.2496.5592.96858.49P-12.00C14 H18 N4 O9C6 H2 N3 O7 1-; C8 H16 N1 O2 1+; at 120 K
452XETWEY8.0212.0923.8790.0096.1090.002301.27P21/c4.00C16 H18 N8 O15C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C4 H14 N2 O1 2+; None
453XETWIC8.317.4240.8890.0093.7690.002516.57P21/c4.00C18 H22 N8 O16C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H18 N2 O2 2+; None
454XETWOI8.7412.4620.9490.0098.1090.002256.46P21/c4.00C16 H19 N9 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C4 H15 N3 2+; None
455XEYQUO9.2611.9712.9390.0097.8490.001420.39P21/c4.00C13 H8 N5 O7C7 H6 N2 1+; C6 H2 N3 O7 1-; at 293 K
456XEYQUO019.2411.9412.8990.0097.8190.001408.34P21/c4.00C13 H9 N5 O7C6 H2 N3 O7 1-; C7 H7 N2 1+; at 296 K
457XICBUH8.309.0023.2190.0091.4790.001733.40P21/n4.00C14 H13 N7 O9C8 H11 N4 O2 1+; C6 H2 N3 O7 1-; at 293 K
458XILVAQ4.677.0312.8493.8097.6998.28411.90P11.00C13 H10 Br1 N5 O8C7 H8 Br1 N2 O1 1+; C6 H2 N3 O7 1-; at 173 K
459XIPLUF6.7511.2313.9390.4498.2994.511041.64P-12.00C17 H22 N4 O7 Si1C11 H20 N1 Si1 1+; C6 H2 N3 O7 1-; at 130 K
460XITVAX19.6716.4314.9490.00114.6990.004388.15C2/c8.00C20 H28 N4 O8C14 H26 N1 O1 1+; C6 H2 N3 O7 1-; at 296 K
461XOKKAK3.7912.8313.94103.7890.3896.94652.84P-12.00C8 H9 N9 O7C2 H7 N6 1+; C6 H2 N3 O7 1-; at 200 K
462XOXYEP7.8620.4310.7490.0097.0090.001711.47P21/n4.00C14 H19 N5 O8C8 H17 N2 O1 1+; C6 H2 N3 O7 1-; at 120 K
463XUBLAI7.2813.2225.3890.0090.0090.002444.27Pbnb4.00C6 H16 Cd1 N3 O14 1+H12 Cd1 O6 2+; C6 H2 N3 O7 1-; H2 O1; at 293 K
464XUKJOD8.4611.0022.3783.3979.1869.471911.31P14.00C68 H76 Cl4 N16 O28C11 H17 Cl1 N1 1+; C6 H2 N3 O7 1-; C11 H17 Cl1 N1 1+; C6 H2 N3 O7 1-; C11 H17 Cl1 N1 1+; C6 H2 N3 O7 1-; C11 H17 Cl1 N1 1+; C6 H2 N3 O7 1-; at 150 K
465YAGGET7.0618.2018.7185.0083.9480.582351.95P-12.00C24 H38 N20 O31 Zn2H12 N4 Zn1 2+; H12 N4 Zn1 2+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; H2 O1; H2 O1; H2 O1; at 298 K
466YAKNEG4.4014.2321.41103.4392.3098.371286.03P-12.00C20 H29.042 N8 O7.507 S0.507C2 H3.042 O0.507 S0.507; C6 H2 N3 O7 1-; C12 H24 N5 1+; 175 K
467YAKNOQ37.554.6836.4790.00100.7690.006295.06C2/c16.00C19.068 H21.204 N18 O13.536 S0.534C1.068 H3.204 O0.534 S0.534; C6 H2 N3 O7 1-; C6 H2 N3 O6.002 1-; C3 H7 N6 1+; C3 H7 N6 1+; 150 K
468YAMVIS7.3313.7415.38113.0494.93105.231344.27P-12.00C24 H25 N5 O11C9 H11 N1 O2; C9 H12 N1 O2 1+; C6 H2 N3 O7 1-; at 293 K
469YECRAB17.476.9619.6590.00108.8190.002259.88P21/n4.00C21 H26 N6 O8C15 H22 N3 1+; C6 H2 N3 O7 1-; H2 O1; at 100 K
470YEFDOE6.9511.8022.0290.0092.5890.001804.45P21/c4.00C14 H21 N5 O8C6 H2 N3 O7 1-; C8 H19 N2 O1 1+; at 298 K
471YIFXUH7.179.7710.3394.90104.61109.26649.63P-12.00C7 H10 N6 O8 S1C6 H2 N3 O7 1-; C1 H6 N3 S1 1+; H2 O1; at 298 K
472YIJVOC8.4013.7114.2485.5387.4583.531623.18P-14.00C30 H32 N8 O14C6 H2 N3 O7 1-; C9 H14 N1 1+; C6 H2 N3 O7 1-; C9 H14 N1 1+; at -120 deg.C
473YILKOT12.4410.7210.71108.96108.80101.091206.34P-12.00C23 H30 N4 O7C6 H2 N3 O7 1-; C17 H28 N1 1+; None
474YOLQIZ12.506.6318.6290.00107.0290.001476.48P21/c4.00C12 H15 N7 O7C6 H2 N3 O7 1-; C6 H13 N4 1+; at 183 K
475YONREY6.6720.4616.9990.0096.9090.002300.83P21/n4.00C16 H25 N9 O7C6 H2 N3 O7 1-; C10 H23 N6 1+; None
476YUDDIM9.666.6212.3990.0095.2390.00789.22P212.00C11 H14 N4 O9 S1C5 H12 N1 O2 S1 1+; C6 H2 N3 O7 1-; at 295 K
477YUNCER13.5133.337.3390.00108.7990.003126.69C2/c8.00C19 H12 N10 O14C6 H2 N3 O7 1-; C6 H1 N3 O7; C7 H9 N4 1+; 298 K
478YUPWIQ11.5219.236.9990.0098.7390.001531.14P21/c4.00C12 H15 N5 O8C6 H2 N3 O7 1-; C6 H13 N2 O1 1+; at 293 K
479YUQHEY7.867.0725.6690.0090.9890.001425.68P21/c4.00C13 H10 N4 O8C6 H3 N3 O7; C7 H7 N1 O1; at 110 K
480YUQHIC11.2511.6612.99114.64100.20103.931427.16P-14.00C22 H18 N10 O14C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; C5 H7 N2 1+; C5 H7 N2 1+; at 110 K
481ZAPFEE7.7513.2325.6490.0090.0090.002628.88Pbca8.00C10 H7 F1 N6 O8C6 H2 N3 O7 1-; C4 H5 F1 N3 O1 1+; 200 K
482ZARMEK15.026.7226.5290.00109.5590.002521.84P21/c4.00C12 H22 Mg1 N6 O23C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; H12 Mg1 O6 2+; H2 O1; H2 O1; H2 O1; None
483ZECXEN18.1113.947.5390.0094.6890.001896.01P21/c4.00C18 H13 N7 O8C12 H10 N4 O1; C6 H3 N3 O7; 150 K
484ZEDPON14.494.3724.1590.0098.8190.001512.71P21/n4.00C12 H9 I1 N4 O7C6 H7 I1 N1 1+; C6 H2 N3 O7 1-; None
485ZEDPON017.328.2513.6675.7174.0575.64753.75P-12.00C12 H9 I1 N4 O7C6 H7 I1 N1 1+; C6 H2 N3 O7 1-; None
486ZEMFAY15.1515.1510.7290.0090.0090.002459.74P-421c8.00C9 H10 N4 O7C6 H2 N3 O7 1-; C3 H8 N1 1+; None
487ZILLUB8.0315.907.1891.10106.7677.24854.33P-12.00C16 H13 N5 O8C6 H3 N3 O7; C10 H10 N2 O1; None
488ZILMAI7.9316.176.7895.98105.0996.64824.99P-12.00C16 H11 N5 O7C6 H3 N3 O7; C10 H8 N2; None
489ZILMEM7.6316.716.8593.7899.96100.19842.45P-12.00C16 H12 N4 O9C6 H3 N3 O7; C10 H9 N1 O2; None
490ZILMEM016.857.6516.77100.2193.7899.98846.39P-12.00C16 H12 N4 O9C10 H9 N1 O2; C6 H3 N3 O7; None
491ZILMIQ25.096.7222.5190.0091.9090.003793.23C2/c8.00C17 H17 N5 O8C6 H2 N3 O7 1-; C11 H15 N2 O1 1+; None
492ZOCVES7.7211.1520.0890.0098.6090.001707.55P21/c4.00C15 H14 N6 O7C9 H12 N3 1+; C6 H2 N3 O7 1-; None
493ZOKZII7.7913.4919.5190.00101.1090.002011.92P21/n4.00C17 H21 N5 O7C11 H19 N2 1+; C6 H2 N3 O7 1-; None
494ZONBEL8.7312.4420.9290.0098.1590.002248.38P21/c4.00C16 H19 N9 O14C4 H15 N3 2+; C6 H2 N3 O7 1-; C6 H2 N3 O7 1-; at 298 K
495ZOZQAG8.2411.2611.6190.30101.98110.44983.19P-12.00C16 H22 F1 N3 O7 Se1C10 H20 F1 Se1 1+; C6 H2 N3 O7 1-; at 210 K
496ZOZQAG108.2411.2611.6190.30101.98110.44983.19P-12.00C16 H22 F1 N3 O7 Se1C10 H20 F1 Se1 1+; C6 H2 N3 O7 1-; at 210 K
497ZZZAGV0114.0812.9214.9090.0091.3090.002710.03P21/a8.00C24 H18 N6 O14C6 H3 N3 O7; C6 H6; C6 H3 N3 O7; C6 H6; None
498ZZZBQV0110.814.7019.4090.00101.4190.00966.69P21/c4.00C6 H2 Cs1 N3 O7Cs1 1+; C6 H2 N3 O7 1-; None
499ZZZLBS0111.5916.117.6590.0093.2390.001426.40P21/c4.00C12 H10 N4 O7C6 H2 N3 O7 1-; C6 H8 N1 1+; None
500ZZZLBS0213.067.1014.8690.0092.9690.001376.91P21/c4.00C12 H10 N4 O7C6 H2 N3 O7 1-; C6 H8 N1 1+; at 298 K
501ZEFMOP7.3711.4737.9890.0090.0090.003211.42P2121214.00C26 H30 N10 O14C6 H2 N3 O7 1-; C14 H26 N4 2+; C6 H2 N3 O7 1-; 165 K

See detail of computing in the CrystalCMP's log file: cout.txt.
# Details of computing
Used SMILES:
OC(C)C

-------------------------------------
0
1.91
3.83
5.74
7.65
9.57
11.48
13.39
15.31
17.22
19.13
486: ZEMFAY.cif
244: OWIVUM.cif
486: ZEMFAY.cif
84: FAFTEL.cif
391: UBEGOZ.cif
387: UBEFOY.cif
84: FAFTEL.cif
333: SASKII01.cif
387: UBEFOY.cif
259: PERXOZ.cif
477: YUNCER.cif
147: HIHNER.cif
477: YUNCER.cif
96: FOSQEL.cif
317: REYDEE.cif
96: FOSQEL.cif
439: WAJKAW.cif
317: REYDEE.cif
347: SEZREU.cif
439: WAJKAW.cif
141: HEHJUB.cif
481: ZAPFEE.cif
373: TIRVOH01.cif
374: TIRVOH02.cif
162: IRIXOY.cif
417: UNUQOK.cif
162: IRIXOY.cif
417: UNUQOK.cif
133: HARJOB.cif
55: DICHUS.cif
133: HARJOB.cif
314: RAVNAG.cif
116: GIRPON.cif
314: RAVNAG.cif
78: EXIBOC.cif
116: GIRPON.cif
395: UBEHIU.cif
271: PUKDUW.cif
362: TEFLUL.cif
395: UBEHIU.cif
476: YUDDIM.cif
0: ABEHOF.cif
476: YUDDIM.cif
153: IDEJUW.cif
0: ABEHOF.cif
15: ATONAZ.cif
153: IDEJUW.cif
363: TEFMAS.cif
329: SAFNOF.cif
363: TEFMAS.cif
79: EXIBOC01.cif
329: SAFNOF.cif
440: WAMPOQ.cif
441: WAMPOQ01.cif
229: NOPSFC.cif
86: FASJIU.cif
229: NOPSFC.cif
23: BEVKUI.cif
442: WASBEZ.cif
355: TAMMAY.cif
191: LAGDOM.cif
355: TAMMAY.cif
191: LAGDOM.cif
494: ZONBEL.cif
454: XETWOI.cif
494: ZONBEL.cif
172: KABKIJ.cif
384: UBEFEO.cif
174: KABKIJ02.cif
172: KABKIJ.cif
173: KABKIJ01.cif
174: KABKIJ02.cif
388: UBEFUE.cif
484: ZEDPON.cif
388: UBEFUE.cif
322: REYKEM.cif
484: ZEDPON.cif
210: MIGTEC.cif
124: HACBAO.cif
210: MIGTEC.cif
359: TAZMOY.cif
187: KURCUX.cif
483: ZECXEN.cif
187: KURCUX.cif
392: UBEGUF.cif
483: ZECXEN.cif
279: PYRPIC.cif
45: CIYPEH.cif
279: PYRPIC.cif
465: YAGGET.cif
31: CBCPIC.cif
465: YAGGET.cif
461: XOKKAK.cif
298: QOGNIL.cif
266: PIXQOC.cif
461: XOKKAK.cif
345: SERPIC01.cif
335: SASKUU.cif
344: SERPIC.cif
345: SERPIC01.cif
209: MATJUP.cif
148: HIKWAZ.cif
209: MATJUP.cif
230: NOYQIB.cif
148: HIKWAZ.cif
228: NOLFAX.cif
230: NOYQIB.cif
105: GASWOM.cif
73: EQUSEQ.cif
105: GASWOM.cif
315: RAYVOE.cif
73: EQUSEQ.cif
327: RUJSIZ.cif
315: RAYVOE.cif
193: LESRIM.cif
327: RUJSIZ.cif
248: OWIXEY.cif
143: HEWFEW.cif
248: OWIXEY.cif
1: ABEQUU.cif
349: SOGWOA.cif
365: TEFMEW01.cif
1: ABEQUU.cif
364: TEFMEW.cif
365: TEFMEW01.cif
284: QAKGUG.cif
71: ENINIA.cif
284: QAKGUG.cif
433: VUWLEF.cif
71: ENINIA.cif
74: EROXAL.cif
433: VUWLEF.cif
158: INEDIO.cif
424: VICPOM.cif
158: INEDIO.cif
294: QIQLUX.cif
424: VICPOM.cif
427: VOMROF.cif
394: UBEHEQ.cif
390: UBEGEP.cif
427: VOMROF.cif
390: UBEGEP.cif
281: PYRPIC02.cif
280: PYRPIC01.cif
281: PYRPIC02.cif
179: KIKLEW.cif
180: KIKLEW01.cif
467: YAKNOQ.cif
393: UBEHAM.cif
467: YAKNOQ.cif
415: UNEROV01.cif
420: VATCEY.cif
414: UNEROV.cif
415: UNEROV01.cif
479: YUQHEY.cif
310: QUWYEN.cif
479: YUQHEY.cif
292: QIQLIL01.cif
310: QUWYEN.cif
318: REYDEE01.cif
261: PEZLOV01.cif
318: REYDEE01.cif
109: GEBMEF.cif
261: PEZLOV01.cif
14: AQUFID.cif
109: GEBMEF.cif
361: TCYPIC.cif
14: AQUFID.cif
249: OWIXOI.cif
361: TCYPIC.cif
290: QICWEE.cif
93: FINNOF.cif
290: QICWEE.cif
326: RUDRAJ01.cif
85: FAFTEL01.cif
325: RUDRAJ.cif
326: RUDRAJ01.cif
251: OWIYAV.cif
52: CUDQUP.cif
251: OWIYAV.cif
218: MUFRAG.cif
200: LOWKAJ.cif
218: MUFRAG.cif
26: BUFCEL01.cif
466: YAKNEG.cif
25: BUFCEL.cif
26: BUFCEL01.cif
300: QONYID.cif
129: HARHUF.cif
300: QONYID.cif
263: PICRAC11.cif
262: PICRAC.cif
263: PICRAC11.cif
264: PICRAC12.cif
265: PICRAC13.cif
8: AMPCPL11.cif
7: AMPCPL.cif
8: AMPCPL11.cif
104: GAHJAB01.cif
398: UBEJES.cif
103: GAHJAB.cif
104: GAHJAB01.cif
338: SAZXEZ.cif
43: CINYAZ.cif
338: SAZXEZ.cif
455: XEYQUO.cif
456: XEYQUO01.cif
455: XEYQUO.cif
75: EROXAL01.cif
456: XEYQUO01.cif
190: KUVLAP01.cif
411: UMIXOF.cif
189: KUVLAP.cif
190: KUVLAP01.cif
350: SOMPIV.cif
334: SASKOO.cif
350: SOMPIV.cif
339: SAZXOJ.cif
334: SASKOO.cif
226: NINZAN.cif
339: SAZXOJ.cif
396: UBEHOA.cif
226: NINZAN.cif
381: TONBEF.cif
396: UBEHOA.cif
28: CAPKEL.cif
28: CAPKEL.cif
231: NUQTID.cif
17: AZIHUM.cif
231: NUQTID.cif
386: UBEFIS.cif
246: OWIWUN.cif
307: QURNEX.cif
386: UBEFIS.cif
126: HAGBOG01.cif
351: SUXPOR.cif
125: HAGBOG.cif
126: HAGBOG01.cif
247: OWIXAU.cif
491: ZILMIQ.cif
383: TRYPIC.cif
491: ZILMIQ.cif
2: AGORIZ.cif
383: TRYPIC.cif
302: QONYUP01.cif
151: HUZSIE.cif
474: YOLQIZ.cif
302: QONYUP01.cif
301: QONYUP.cif
474: YOLQIZ.cif
239: OKOVAM.cif
115: GICKAE.cif
239: OKOVAM.cif
397: UBEHUG.cif
432: VUWLAB.cif
5: AJODUA.cif
397: UBEHUG.cif
277: PYNPCR.cif
185: KOWYEC.cif
277: PYNPCR.cif
376: TIXHAJ.cif
140: HAVBEM.cif
378: TIXHAJ02.cif
376: TIXHAJ.cif
240: OLANUK.cif
378: TIXHAJ02.cif
150: HUZLAP.cif
413: UNAXEO.cif
150: HUZLAP.cif
408: UJOQUF.cif
413: UNAXEO.cif
122: GUNPIC10.cif
370: TGUPIC10.cif
418: UNUTIH.cif
253: PAHCIL.cif
501: ZEFMOP.cif
418: UNUTIH.cif
354: TABJIP01.cif
501: ZEFMOP.cif
353: TABJIP.cif
354: TABJIP01.cif
342: SEKHOG.cif
342: SEKHOG.cif
29: CAQKUD.cif
16: ATZOPI.cif
29: CAQKUD.cif
430: VUTLIF.cif
429: VOMSAS.cif
428: VOMRUL.cif
430: VUTLIF.cif
410: ULETEL.cif
336: SASLAB.cif
410: ULETEL.cif
120: GOGCEM.cif
128: HANMIU.cif
120: GOGCEM.cif
60: DIPDEL10.cif
128: HANMIU.cif
24: BEZGEU.cif
34: CENKOV.cif
21: BAVJIT.cif
34: CENKOV.cif
27: CADFOC.cif
46: CIYPIL.cif
35: CENKUB.cif
39: CIJTEU.cif
35: CENKUB.cif
6: AJULEW.cif
39: CIJTEU.cif
30: CAZBOW.cif
50: CIYQOS.cif
66: DOKKIX.cif
119: GISJUP.cif
66: DOKKIX.cif
36: CERYOO.cif
119: GISJUP.cif
47: CIYPUX.cif
165: IWATAB.cif
47: CIYPUX.cif
53: DAKWAO.cif
165: IWATAB.cif
70: EGUVAE.cif
61: DIPDIP10.cif
70: EGUVAE.cif
65: DOGWIF10.cif
64: DOGWIF.cif
65: DOGWIF10.cif
44: CIXBOC.cif
64: DOGWIF.cif
83: EYOHIJ.cif
80: EYAHOB.cif
62: DIPDOV10.cif
83: EYOHIJ.cif
13: ANTPIC.cif
346: SEYCEF.cif
13: ANTPIC.cif
54: DAVROJ.cif
346: SEYCEF.cif
273: PUPYII.cif
49: CIYQIM.cif
273: PUPYII.cif
114: GEWSUW.cif
217: MOYWUU.cif
330: SAHTIE.cif
130: HARJAN.cif
330: SAHTIE.cif
267: PONTER.cif
89: FEPZAD.cif
267: PONTER.cif
227: NIXKIO.cif
241: OLAPAS.cif
227: NIXKIO.cif
199: LOWJUC.cif
241: OLAPAS.cif
108: GAWCOX.cif
288: QAXTOZ.cif
195: LEYPOV.cif
145: HIGYIG.cif
195: LEYPOV.cif
135: HARKAO01.cif
404: UDICEP.cif
134: HARKAO.cif
135: HARKAO01.cif
118: GISDES01.cif
154: IFOSUT.cif
117: GISDES.cif
118: GISDES01.cif
163: ISIBIV.cif
98: FUDDOX.cif
163: ISIBIV.cif
97: FOSQIP.cif
98: FUDDOX.cif
357: TAPBIX.cif
192: LEBXEW.cif
452: XETWEY.cif
357: TAPBIX.cif
407: UJOGOQ.cif
452: XETWEY.cif
257: PEMCUG01.cif
407: UJOGOQ.cif
256: PEMCUG.cif
257: PEMCUG01.cif
198: LORQIT.cif
468: YAMVIS.cif
198: LORQIT.cif
237: OGIQOL.cif
468: YAMVIS.cif
449: XAZNAO.cif
382: TPTPCM.cif
94: FOGYEG.cif
449: XAZNAO.cif
460: XITVAX.cif
416: UNIHUU.cif
460: XITVAX.cif
274: PUPYOO.cif
416: UNIHUU.cif
343: SEKHUM.cif
421: VATTER.cif
258: PEMCUG02.cif
421: VATTER.cif
260: PEZLOV.cif
443: WAVXIB.cif
82: EYISAI01.cif
260: PEZLOV.cif
81: EYISAI.cif
82: EYISAI01.cif
164: ITIWIT.cif
18: AZUXID.cif
164: ITIWIT.cif
3: AHUYIL.cif
385: UBEFEO01.cif
182: KOMTUC01.cif
293: QIQLOR.cif
181: KOMTUC.cif
182: KOMTUC01.cif
371: TIHMOO.cif
77: EVIXOW.cif
371: TIHMOO.cif
56: DIHKAH.cif
341: SEKHIA.cif
56: DIHKAH.cif
169: JENTIG.cif
341: SEKHIA.cif
496: ZOZQAG10.cif
472: YIJVOC.cif
495: ZOZQAG.cif
496: ZOZQAG10.cif
184: KOTBAW.cif
67: DUCZUX.cif
184: KOTBAW.cif
67: DUCZUX.cif
478: YUPWIQ.cif
324: ROHDIB.cif
478: YUPWIQ.cif
156: IJUPEI.cif
447: WOKGEI.cif
19: BALJEE.cif
156: IJUPEI.cif
462: XOXYEP.cif
299: QOGNOR.cif
462: XOXYEP.cif
493: ZOKZII.cif
453: XETWIC.cif
493: ZOKZII.cif
451: XEQXIB.cif
423: VECXOR.cif
403: UCOFUO.cif
451: XEQXIB.cif
136: HARKES.cif
403: UCOFUO.cif
286: QALCIP.cif
123: HABNON.cif
286: QALCIP.cif
113: GESBAH.cif
123: HABNON.cif
245: OWIWOH.cif
146: HIGYOM.cif
245: OWIWOH.cif
22: BECMIF.cif
283: QADQUH.cif
20: BALJII.cif
283: QADQUH.cif
234: OBIDAF.cif
312: RAGMOC.cif
321: REYDUU.cif
366: TEFMIA.cif
321: REYDUU.cif
121: GOTFAY.cif
366: TEFMIA.cif
155: IHIMIX.cif
88: FEPYUW.cif
155: IHIMIX.cif
161: IPOZAO01.cif
473: YILKOT.cif
319: REYDII.cif
473: YILKOT.cif
142: HEWFAS.cif
319: REYDII.cif
437: VUWXIU.cif
295: QIWZOL.cif
9: AMPICR.cif
437: VUWXIU.cif
11: AMPICR02.cif
9: AMPICR.cif
10: AMPICR01.cif
11: AMPICR02.cif
401: UBEJUI.cif
270: PUFFIG.cif
401: UBEJUI.cif
37: CESCUZ.cif
186: KOYWAW.cif
464: XUKJOD.cif
254: PARGIZ.cif
464: XUKJOD.cif
369: TEZMAO.cif
157: IJUYES.cif
369: TEZMAO.cif
475: YONREY.cif
178: KEQMAV.cif
475: YONREY.cif
356: TAPBET.cif
389: UBEGAL.cif
402: UBEKAP.cif
278: PYQAZP.cif
250: OWIXUO.cif
402: UBEKAP.cif
111: GEBMOP01.cif
110: GEBMIJ.cif
111: GEBMOP01.cif
425: VINFEF.cif
221: MUTMAQ.cif
425: VINFEF.cif
409: ULAPAA.cif
90: FICWOF.cif
409: ULAPAA.cif
4: AJODOU.cif
59: DIKRIZ01.cif
4: AJODOU.cif
482: ZARMEK.cif
59: DIKRIZ01.cif
58: DIKRIZ.cif
482: ZARMEK.cif
306: QQQBTG02.cif
236: OCAQOA.cif
305: QQQBTG01.cif
306: QQQBTG02.cif
499: ZZZLBS01.cif
196: LIGYAD.cif
499: ZZZLBS01.cif
431: VUWKUU.cif
448: XALZOA.cif
331: SARJEB.cif
431: VUWKUU.cif
309: QUWYAJ01.cif
331: SARJEB.cif
308: QUWYAJ.cif
309: QUWYAJ01.cif
399: UBEJIW.cif
32: CEDLAA.cif
399: UBEJIW.cif
215: MNICPC.cif
160: IPOZAO.cif
215: MNICPC.cif
337: SATLUV.cif
252: OWIYEZ.cif
33: CELMUC.cif
337: SATLUV.cif
311: QUYPOQ.cif
297: QIXREV.cif
311: QUYPOQ.cif
375: TITNAM.cif
463: XUBLAI.cif
255: PASWEO.cif
159: IPOMIJ.cif
255: PASWEO.cif
422: VAZJAI.cif
12: ANOTAZ.cif
422: VAZJAI.cif
272: PUMNER.cif
285: QAKYOS.cif
235: OCAMIP.cif
272: PUMNER.cif
445: WINQAM.cif
166: IWIKOO.cif
69: EFOXAY.cif
166: IWIKOO.cif
459: XIPLUF.cif
358: TAPMEC.cif
459: XIPLUF.cif
348: SIGQUV.cif
152: ICODUB.cif
223: NERVEM.cif
348: SIGQUV.cif
167: IYEYES.cif
470: YEFDOE.cif
127: HANKOW.cif
470: YEFDOE.cif
340: SEGGAM.cif
287: QATKEC.cif
340: SEGGAM.cif
149: HOBLUF.cif
368: TETRIU.cif
238: OHAXIG.cif
419: UXIPOH.cif
42: CIJXOI11.cif
238: OHAXIG.cif
41: CIJXOI10.cif
42: CIJXOI11.cif
40: CIJXOI.cif
41: CIJXOI10.cif
316: REYDAA.cif
492: ZOCVES.cif
316: REYDAA.cif
87: FEBDIA.cif
492: ZOCVES.cif
405: UGUKIS.cif
243: OWIVOG.cif
405: UGUKIS.cif
360: TBTDQU10.cif
450: XEQXEX.cif
360: TBTDQU10.cif
170: JOWGAF.cif
450: XEQXEX.cif
296: QIXKIS.cif
332: SASKII.cif
303: QONZAW.cif
352: SUXQAE.cif
132: HARJIV01.cif
303: QONZAW.cif
131: HARJIV.cif
132: HARJIV01.cif
38: CIHXUM.cif
38: CIHXUM.cif
57: DIJYEB.cif
480: YUQHIC.cif
57: DIJYEB.cif
72: EQUSAM.cif
480: YUQHIC.cif
444: WIBZAI.cif
372: TIRVOH.cif
444: WIBZAI.cif
168: IYEYIW.cif
242: OMEYIO.cif
92: FIJSOG.cif
380: TOHGUS.cif
138: HAVBAI01.cif
92: FIJSOG.cif
137: HAVBAI.cif
138: HAVBAI01.cif
233: NUQXIH.cif
497: ZZZAGV01.cif
233: NUQXIH.cif
197: LOGBAM.cif
497: ZZZAGV01.cif
304: QOVQEY.cif