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PDBeChem : Molecule Descriptors
Molecule : VER
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C30H28N4O3.Fe/c1-7-20-18(6)29-34-27(20)14-24-17(5)22(9-10-28(35)36)26(32-24)12-19-11-15(3)23(31-19)13-25-16(4)21(8-2)30(33-25)37-29;/h7-8,11-14H,1-2,9-10H2,3-6H3,(H2-,31,32,33,34,35,36);/q;+2/p-1/b19-12-,23-13-,24-14-,25-13-,26-12-,27-14-; |
2 |
InChIKey
|
InChI |
1.06 |
TXPACERVXXBEPS-DWJCAOJKSA-M |
3 |
SMILES
|
CACTVS |
3.385 |
CC1=CC2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=[O+]c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1c2n3c(c1C=C)[O+]=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C(C7=C2)C)C=C8N6C(=C5)C(=C8CCC(=O)O)C)C=C)C |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CC1=CC2=NC1=Cc3n4[Fe][N@]5C(=CC6=NC(=[O+]c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1c2n3c(c1C=C)[O+]=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C(C7=C2)C)C=C8N6C(=C5)C(=C8CCC(=O)O)C)C=C)C |
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