|
PDBeChem : Molecule Descriptors
Molecule : 13J
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C29H33N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h5,7-8,10-13,15,17-18,23H,4,6,9,14,16H2,1-3H3,(H,33,38)(H2,30,31,32)/t23-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
OQUNLLPGZMGVNR-QHCPKHFHSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(Nc1ccc(cc1)C(C)C)c5cccc(c3nn(c2ncnc(c23)N)C4CCCN(C(=O)CC)C4)c5 |
4 |
SMILES
|
CACTVS |
3.370 |
CCC(=O)N1CCC[CH](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N)ncnc25 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(C)C)c(ncn3)N |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CCC(=O)N1CCC[C@@H](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N)ncnc25 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCC(=O)N1CCC[C@@H](C1)n2c3c(c(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(C)C)c(ncn3)N |
|