Viewing Compound With Structures

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Gene Compound Experiment Study Pathway Assay Report Bug Request Feature

Compound Report Overview

Compound Name: NIBENTAN
Compound Identifier: 706235
Mol Structure 2D: 706235
Molecular Weight: 383
Formula: C22 H29 N3 O3
Development Status: Clinical, Phase II/III
SMILES: CCN(CC)CCCCC(NC(=O)c1ccc(cc1)[N+](=O)[O-])c2ccccc2
Activities CAS Curations Identifiers Literature Properties Similarities SMILES Structures Synonyms Targets
Compound Structures
>^ ISISHOST06100223252D 0 0.00000 0.00000 0^^ 28 29 0 0 0 999 V2000^ 0.7792 -4.4917 0.0000 N 0 3 0 0 0 0 0 0 0^ 3.7125 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0^ 4.4167 -3.2292 0.0000 N 0 0 0 0 0 0 0 0 0^ 1.4917 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.0542 -4.0417 0.0000 O 0 5 0 0 0 0 0 0 0^ 2.9500 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.7792 -5.3292 0.0000 O 0 0 0 0 0 0 0 0 0^ 5.1667 -2.8250 0.0000 C 0 0 3 0 0 0 0 0 0^ 3.7125 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.4917 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0^ 2.2417 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0^ 2.2417 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0^ 2.9500 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0^ 5.1667 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0^ 8.7542 -3.2542 0.0000 N 0 0 3 0 0 0 0 0 0^ 5.8792 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0^ 4.4625 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0^ 5.8417 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0^ 8.7417 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0^ 9.4875 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0^ 8.0375 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0^ 6.6042 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0^ 7.3000 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0^ 10.1917 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0^ 9.4292 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0^ 5.8417 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0^ 4.4625 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0^ 5.1542 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0^ 2 6 1 0 0 0^ 3 2 1 0 0 0^ 4 1 1 0 0 0^ 5 1 1 0 0 0^ 6 13 2 0 0 0^ 7 1 2 0 0 0^ 8 3 1 0 0 0^ 9 2 2 0 0 0^ 10 4 1 0 0 0^ 11 4 2 0 0 0^ 12 10 2 0 0 0^ 13 11 1 0 0 0^ 14 8 1 0 0 0^ 15 21 1 0 0 0^ 16 8 1 0 0 0^ 17 14 2 0 0 0^ 18 14 1 0 0 0^ 19 15 1 0 0 0^ 20 15 1 0 0 0^ 21 23 1 0 0 0^ 22 16 1 0 0 0^ 23 22 1 0 0 0^ 24 20 1 0 0 0^ 25 19 1 0 0 0^ 26 18 2 0 0 0^ 27 17 1 0 0 0^ 28 26 1 0 0 0^ 12 6 1 0 0 0^ 28 27 2 0 0 0^M CHG 2 1 1 5 -1^M END^^
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