ISDA: 36NQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DQB

IUPAC Name: (2P)-4-[(6-acetamidohexyl)carbamoyl]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1

InChI: InChI=1S/C19H12O2/c20-14-10-11-16-18(12-14)21-17-9-5-4-8-15(17)19(16)13-6-2-1-3-7-13/h1-12H

InChI Key: ZOQIUJKRSZQSNH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C29 H28 N2 O7

Molecular weight: 516.542

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 12

Heavy Atoms: 38

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2P)-4-[(6-acetamidohexyl)carbamoyl]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
OpenEye OEToolkits	3.1.0.0	4-(6-acetamidohexylcarbamoyl)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(=O)NCCCCCCNC(=O)c1cc(C=2c3ccc(O)cc3OC3=CC(=O)C=CC=23)c(cc1)C(=O)O
InChI	InChI	1.06	InChI=1S/C29H28N2O7/c1-17(32)30-12-4-2-3-5-13-31-28(35)18-6-9-21(29(36)37)24(14-18)27-22-10-7-19(33)15-25(22)38-26-16-20(34)8-11-23(26)27/h6-11,14-16,33H,2-5,12-13H2,1H3,(H,30,32)(H,31,35)(H,36,37)
InChIKey	InChI	1.06	QWGJUFZFRCTBNE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)NCCCCCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
SMILES	CACTVS	3.385	CC(=O)NCCCCCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(=O)NCCCCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(=O)NCCCCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O)C(=O)O