Summary

IMPPAT Phytochemical identifier: IMPHY003186

Phytochemical name: (E)-arachindin IIS

Synonymous chemical names:
(e)-arachindin iis

External chemical identifiers:
CID:23682006

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Chemical structure information

SMILES:
O=C1C=Cc2c(/C/1=NNc1ccc(cc1)S(=O)(=O)[O-])cccc2.[Na+]

InChI:
InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,17H,(H,20,21,22);/q;+1/p-1/b18-16+;

InChIKey:
IGQFKZCLTLAWLO-HYNBPGMHSA-M

DeepSMILES:
O=CC=Ccc/C/6=NNcccccc6))S=O)=O)[O-])))))))))cccc6.[Na+]

Functional groups:
[Na+], cN/N=C1ccC=CC1=O, cS(=O)(=O)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2ccccc2C1=NNc1ccccc1

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1NNC1CCCCC1

Scaffold Graph level:
CC1CCC2CCCCC2C1CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

NP-Likeness score: -0.593

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Chemical structure download