67555842 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 50 17 17 8 7 7 7 7 6 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 13 13 14 14 15 15 15 16 17 17 19 20 20 20 22 22 23 23 24 25 25 26 26 27 28 18 27 12 10 11 12 19 20 42 21 23 47 21 24 9 10 29 30 11 31 32 33 34 35 36 14 15 17 19 37 16 18 16 38 39 40 18 41 22 21 43 44 45 46 24 25 26 27 48 28 49 28 50 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 13 15 17 19 37 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 50 11.6279 2 11.6279 10.1279 7.6279 5.5443 5.5443 8.9255 9.7915 9.1334 10.5346 10.6279 9.1279 10.1279 8.6279 9.1279 10.1279 10.6279 8.6279 7.1279 6.1279 9.1279 4.5981 4.5981 3.732 3.732 2.866 2.866 8.3358 8.6733 9.4271 10.2522 9.1334 8.5168 10.8991 11.0716 8.5079 8.153 8.153 8.8179 10.4379 7.3179 7.7105 7.0202 9.7479 8.8179 5.7369 3.732 3.732 2.3291 0.0943 3.6924 -1.6377 -2.5038 1.8264 3.4971 1.8876 -3.5864 -4.0864 -2.6083 -3.4173 -1.6377 0.9603 -0.7717 0.0943 -0.7717 0.9603 0.0943 1.8264 2.6924 2.6924 2.6924 3.1924 2.1924 3.6924 1.6924 3.1924 2.1924 -3.3948 -4.1528 -4.588 -4.5013 -1.9883 -2.5435 -3.9189 -3.1073 0.9603 0.4928 -0.3042 -1.3086 1.4973 1.2894 2.9044 3.303 2.6924 3.2293 4.0864 4.3124 1.0724 1.8824 8 8 8 8 3 8 8 8 8 8 8 6 6 7 7 13 23 23 24 25 26 27 21 23 21 24 19 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 686 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA000060000000000000000000000000162C0000030400000000000005801F000001E02100000000D0AC1972431D0B7C99000A8032772740082802DA117A00999A13876D88868A2C19B91942008689602C8C9A71000000800004000020000200000800004000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-chloro-4-[1-[(6-chloro-1H-benzimidazol-2-yl)methylamino]vinyl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-yl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-chloro-4-[1-[(6-chloro-1H-benzimidazol-2-yl)methylamino]ethenyl]-1-cyclohexa-1,5-dienyl]-(1-pyrrolidinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-chloro-4-[1-[(6-chloro-1<I>H</I>-benzimidazol-2-yl)methylamino]ethenyl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-chloro-4-[1-[(6-chloro-1H-benzimidazol-2-yl)methylamino]ethenyl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-chloranyl-4-[1-[(6-chloranyl-1H-benzimidazol-2-yl)methylamino]ethenyl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-yl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-chloro-4-[1-[(6-chloro-1H-benzimidazol-2-yl)methylamino]vinyl]cyclohexa-1,5-dien-1-yl]-pyrrolidino-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22Cl2N4O/c1-13(24-12-20-25-18-7-5-15(22)11-19(18)26-20)14-4-6-16(17(23)10-14)21(28)27-8-2-3-9-27/h5-7,10-11,14,24H,1-4,8-9,12H2,(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QCJPSEROZZLRPX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.1170667 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22Cl2N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=C(C1CC=C(C(=C1)Cl)C(=O)N2CCCC2)NCC3=NC4=C(N3)C=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=C(C1CC=C(C(=C1)Cl)C(=O)N2CCCC2)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 61 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.1170667 28 1 0 1 0 0 0 0 1 -1