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PDBeChem : Molecule Descriptors
Molecule : XFA
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C28H31Cl2N5O3/c1-31-13-14-32-27(36)18-34(19-28(37)33(2)35-16-20-5-3-4-6-21(20)17-35)25-15-23(30)9-12-26(25)38-24-10-7-22(29)8-11-24/h3-12,15,31H,13-14,16-19H2,1-2H3,(H,32,36) |
2 |
InChIKey
|
InChI |
1.03 |
AOQCCSFIEWPXMC-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c1cc(Cl)cc(c1Oc2ccc(cc2)Cl)N(CC(=O)NCCNC)CC(N(N3Cc4c(C3)cccc4)C)=O |
4 |
SMILES
|
CACTVS |
3.385 |
CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4 |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc(cc4)Cl)Cl |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc(cc4)Cl)Cl |
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