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PDBeChem : Molecule Descriptors
Molecule : 59T
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C25H25ClN6O3/c1-14-4-3-5-21(30-14)15-6-7-18(20(26)9-15)19-8-16-10-29-25(28-2)31-23(16)32(24(19)33)11-22-34-12-17(27)13-35-22/h3-10,17,22H,11-13,27H2,1-2H3,(H,28,29,31)/t17-,22- |
2 |
InChIKey
|
InChI |
1.03 |
ZBCMHWUFWQFPLV-VVOJOOEHSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
n1c(cccc1C)c2ccc(c(c2)Cl)C=3C(=O)N(c4nc(ncc4C=3)NC)CC5OCC(CO5)N |
4 |
SMILES
|
CACTVS |
3.385 |
CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(C)n5 |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CNc1ncc2C=C(C(=O)N(C[C@H]3OC[C@H](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(C)n5 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC |
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