ISDA: 1N5Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TNC

IUPAC Name: 4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A,5-TETRAHYDRO-NAPHTHACENE-2-CARBOXYLIC ACID AMIDE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=CC2=Cc3cc4ccccc4cc3C[C@H]2C1

InChI: InChI=1S/C18H14O/c19-18-6-5-14-9-15-7-12-3-1-2-4-13(12)8-16(15)10-17(14)11-18/h1-9,17H,10-11H2/t17-/m0/s1

InChI Key: URRRQXKNJNEYCV-KRWDZBQOSA-N

Physiochemical Descriptor:

Formula: C21 H20 N2 O6

Molecular weight: 396.393

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 5

Rotatable Bonds: 8

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(4S,4aR)-4-(dimethylamino)-1,10,11,12-tetrahydroxy-3-oxo-3,4,4a,5-tetrahydrotetracene-2-carboxamide
OpenEye OEToolkits	1.5.0	(4S,4aR)-4-dimethylamino-1,10,11,12-tetrahydroxy-3-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N)C4=C(O)C3=C(O)c2c(O)c1c(O)cccc1cc2CC3C(N(C)C)C4=O
SMILES_CANONICAL	CACTVS	3.341	CN(C)[C@H]1[C@@H]2Cc3cc4cccc(O)c4c(O)c3C(=C2C(=C(C(N)=O)C1=O)O)O
SMILES	CACTVS	3.341	CN(C)[CH]1[CH]2Cc3cc4cccc(O)c4c(O)c3C(=C2C(=C(C(N)=O)C1=O)O)O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN(C)[C@H]1[C@@H]2Cc3cc4cccc(c4c(c3C(=C2C(=C(C1=O)C(=O)N)O)O)O)O
SMILES	OpenEye OEToolkits	1.5.0	CN(C)C1C2Cc3cc4cccc(c4c(c3C(=C2C(=C(C1=O)C(=O)N)O)O)O)O
InChI	InChI	1.03	InChI=1S/C21H20N2O6/c1-23(2)16-10-7-9-6-8-4-3-5-11(24)12(8)17(25)13(9)18(26)14(10)19(27)15(20(16)28)21(22)29/h3-6,10,16,24-27H,7H2,1-2H3,(H2,22,29)/t10-,16+/m1/s1
InChIKey	InChI	1.03	CSMTWDGQMUIMDU-HWPZZCPQSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	54708750
ZINC	ZINC000103558279