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PDBeChem : Molecule Descriptors
Molecule : YPH
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C34H36N6O4/c41-28-15-18-40(19-16-28)20-21-43-29-12-8-25(9-13-29)31-22-30-32(36-23-37-33(30)44-31)35-17-14-24-6-10-27(11-7-24)39-34(42)38-26-4-2-1-3-5-26/h1-13,22-23,28,41H,14-21H2,(H,35,36,37)(H2,38,39,42) |
2 |
InChIKey
|
InChI |
1.03 |
WEVRAOPLGYJTLY-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc34)c6ccc(OCCN5CCC(O)CC5)cc6 |
4 |
SMILES
|
CACTVS |
3.370 |
OC1CCN(CCOc2ccc(cc2)c3oc4ncnc(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)c4c3)CC1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)NC(=O)Nc2ccc(cc2)CCNc3c4cc(oc4ncn3)c5ccc(cc5)OCCN6CCC(CC6)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
OC1CCN(CCOc2ccc(cc2)c3oc4ncnc(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)c4c3)CC1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)NC(=O)Nc2ccc(cc2)CCNc3c4cc(oc4ncn3)c5ccc(cc5)OCCN6CCC(CC6)O |
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