67554612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 17 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 19 19 23 23 23 25 25 26 27 27 28 28 29 30 20 29 18 21 22 13 15 18 16 22 42 21 23 43 24 25 46 24 26 12 19 21 31 17 32 33 16 34 35 17 18 20 22 36 37 38 39 40 20 41 24 44 45 26 27 28 29 47 30 48 30 49 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 11 12 19 21 31 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11.6279 2 11.6279 9.1279 7.6279 10.1279 9.1279 7.6279 5.5443 5.5443 9.1279 8.6279 10.6279 10.1279 9.1279 10.1279 9.1279 10.6279 10.1279 10.6279 8.6279 8.6279 7.1279 6.1279 4.5981 4.5981 3.732 3.732 2.866 2.866 9.4379 8.153 8.153 11.1029 11.1029 9.2356 8.5453 10.0202 10.7105 8.8179 10.4379 8.8179 7.3179 7.7105 7.0202 5.7369 3.732 3.732 2.3291 0.4375 4.0355 -1.2946 3.0355 -3.0266 -2.1606 -3.8927 2.1695 3.8403 2.2308 1.3035 0.4375 -3.0266 -0.4286 -2.1606 -3.8927 -0.4286 -1.2946 1.3035 0.4375 2.1695 -3.0266 3.0355 3.0355 3.5355 2.5355 4.0355 2.0355 3.5355 2.5355 1.8404 0.836 0.0389 -3.4252 -2.6281 -1.55 -1.9486 -4.5032 -4.1047 -0.9655 1.8404 -4.4296 1.6326 3.2476 3.6461 4.4296 4.6555 1.4155 2.2255 8 8 8 8 3 8 8 8 8 8 8 9 9 10 10 11 25 25 26 27 28 29 24 25 24 26 21 26 27 28 29 30 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 786 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000600000000000000000000000001600000003C408000000000005801F000001E02100000000D0AC1972431D0B7C99000A8032772740082802DA117A00999A1B876D88868B2C19BB1942008689602C8C9A71000000800004000020000200000800004000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(3-oxopiperazine-1-carbonyl)cyclohexa-2,4-diene-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[oxo-(3-oxo-1-piperazinyl)methyl]-1-cyclohexa-2,4-dienecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-<I>N</I>-[(6-chloro-1<I>H</I>-benzimidazol-2-yl)methyl]-4-(3-oxopiperazine-1-carbonyl)cyclohexa-2,4-diene-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(3-oxopiperazine-1-carbonyl)cyclohexa-2,4-diene-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloranyl-N-[(6-chloranyl-1H-benzimidazol-2-yl)methyl]-4-(3-oxidanylidenepiperazin-1-yl)carbonyl-cyclohexa-2,4-diene-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(3-ketopiperazine-1-carbonyl)cyclohexa-2,4-diene-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19Cl2N5O3/c21-12-2-4-15-16(8-12)26-17(25-15)9-24-19(29)11-1-3-13(14(22)7-11)20(30)27-6-5-23-18(28)10-27/h2-4,7-8,11H,1,5-6,9-10H2,(H,23,28)(H,24,29)(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JNVQQGNSKOQQRO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.0864949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19Cl2N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC(=O)N1)C(=O)C2=CCC(C=C2Cl)C(=O)NCC3=NC4=C(N3)C=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC(=O)N1)C(=O)C2=CCC(C=C2Cl)C(=O)NCC3=NC4=C(N3)C=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.0864949 30 1 0 1 0 0 0 0 1 -1