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9P2

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PDBeChem : Molecule Descriptors

Molecule : 9P2

Encodings of molecule in descriptor strings

Record	Name	Program	Version	Name
1	InChI	InChI	1.03	InChI=1S/C36H35N3O4/c1-2-3-18-39-30(35(28-10-6-4-7-11-28)37-36(39)29-12-8-5-9-13-29)23-38(21-26-14-16-31-33(19-26)42-24-40-31)22-27-15-17-32-34(20-27)43-25-41-32/h4-17,19-20H,2-3,18,21-25H2,1H3
2	InChIKey	InChI	1.03	ITACCRHKSPSKKL-UHFFFAOYSA-N
3	SMILES	CACTVS	3.385	CCCCn1c(CN(Cc2ccc3OCOc3c2)Cc4ccc5OCOc5c4)c(nc1c6ccccc6)c7ccccc7
4	SMILES	OpenEye OEToolkits	2.0.6	CCCCn1c(c(nc1c2ccccc2)c3ccccc3)CN(Cc4ccc5c(c4)OCO5)Cc6ccc7c(c6)OCO7
5	Canonical SMILES	CACTVS	3.385	CCCCn1c(CN(Cc2ccc3OCOc3c2)Cc4ccc5OCOc5c4)c(nc1c6ccccc6)c7ccccc7
6	Canonical SMILES	OpenEye OEToolkits	2.0.6	CCCCn1c(c(nc1c2ccccc2)c3ccccc3)CN(Cc4ccc5c(c4)OCO5)Cc6ccc7c(c6)OCO7

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