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PDBeChem : Molecule Descriptors
Molecule : R64
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3 |
2 |
InChIKey
|
InChI |
1.03 |
VZBQJKIOAOUYJL-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(c1nccn1C)c4oc3cccc(OCCCNCc2cccnc2)c3c4C |
4 |
SMILES
|
CACTVS |
3.341 |
Cn1ccnc1C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1c2c(cccc2OCCCNCc3cccnc3)oc1C(=O)c4nccn4C |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
Cn1ccnc1C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1c2c(cccc2OCCCNCc3cccnc3)oc1C(=O)c4nccn4C |
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