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PDBeChem : Molecule Descriptors
Molecule : STI
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) |
2 |
InChIKey
|
InChI |
1.03 |
KTUFNOKKBVMGRW-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(Nc3ccc(c(Nc2nc(c1cccnc1)ccn2)c3)C)c4ccc(cc4)CN5CCN(CC5)C |
4 |
SMILES
|
CACTVS |
3.341 |
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C |
|