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PDBeChem : Molecule Descriptors
Molecule : 0O1
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C25H31N7O/c26-24-30-21-18(11-12-27-15-17-8-4-5-9-17)22-20(14-19(21)23(33)32-24)29-25(31-22)28-13-10-16-6-2-1-3-7-16/h1-3,6-7,14,17,27H,4-5,8-13,15H2,(H2,28,29,31)(H3,26,30,32,33) |
2 |
InChIKey
|
InChI |
1.03 |
RDFXKIVPJRMHKW-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3)CCNCC5CCCC5 |
4 |
SMILES
|
CACTVS |
3.370 |
NC1=Nc2c(CCNCC3CCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCC5)N=C(NC4=O)N |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
NC1=Nc2c(CCNCC3CCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCC5)N=C(NC4=O)N |
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