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PDBeChem : Molecule Descriptors
Molecule : 532
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C19H16N4OS/c1-23-17(24)19(22-18(23)20,16-7-9-25-12-16)15-6-2-4-13(10-15)14-5-3-8-21-11-14/h2-12H,1H3,(H2,20,22)/t19-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
AOGBXAFIKRFUPJ-IBGZPJMESA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C4N(C(=NC4(c1ccsc1)c3cccc(c2cccnc2)c3)N)C |
4 |
SMILES
|
CACTVS |
3.370 |
CN1C(=N[C](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.2 |
CN1C(=O)C(N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4 |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CN1C(=N[C@](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
CN1C(=O)[C@](N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4 |
|