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PDBeChem : Molecule Descriptors
Molecule : 455
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C23H21ClFN5O5S/c24-14-4-6-15(7-5-14)27-22(32)17-12-29(36(26,34)35)13-18(17)23(33)28-20-9-8-16(11-19(20)25)30-10-2-1-3-21(30)31/h1-11,17-18H,12-13H2,(H,27,32)(H,28,33)(H2,26,34,35)/t17-,18-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
GYWPDZGVFZEVMA-ROUUACIJSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(Nc2ccc(N1C=CC=CC1=O)cc2F)C4C(C(=O)Nc3ccc(Cl)cc3)CN(S(=O)(=O)N)C4 |
4 |
SMILES
|
CACTVS |
3.352 |
N[S](=O)(=O)N1C[CH]([CH](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4 |
5 |
SMILES
|
OpenEye OEToolkits |
1.6.1 |
c1cc(ccc1NC(=O)C2CN(CC2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)N)Cl |
6 |
Canonical SMILES
|
CACTVS |
3.352 |
N[S](=O)(=O)N1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.6.1 |
c1cc(ccc1NC(=O)[C@H]2C[N@@](C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)N)Cl |
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