68832 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 17 17 7 7 7 7 7 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 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 11 12 12 13 13 14 14 15 16 16 17 18 18 20 20 21 21 22 17 19 8 11 15 10 12 9 19 7 11 15 9 14 10 13 12 23 24 17 18 16 25 26 19 27 20 21 28 22 29 22 30 31 1 1 1 1 1 2 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 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 6.4641 2 5.8374 6.3374 3.7234 7.4235 6.9517 4.9365 4.7139 5.3374 6.7384 6.9609 4.9036 4.1839 5.9734 3.1862 5.4669 3.9063 2.9544 5.033 3.4725 4.0358 7.5195 7.3475 4.3288 5.526 2.7334 3.5571 5.3822 2.8542 3.7668 1.977 -0.5391 -1.8661 0.3246 -0.1349 -2.1525 -3.0275 -1.4322 -0.4573 0.3246 -1.4322 -0.4573 1.2255 -2.1524 -2.8508 -1.853 2.0518 1.3003 -0.8375 2.9527 2.2012 3.0275 -0.7263 0.0275 -2.7552 -3.28 -2.2765 0.788 3.465 2.2476 3.5861 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 7 8 8 13 13 14 16 17 18 20 21 11 15 9 19 7 11 15 9 14 17 18 16 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 446 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07380000600000000000000000000000001600000003C400000040000000081F000001C02080000000C0AC11F2435D0970C1000A2032663640092802B3197A01DD8203876988868E2C19B91942008608802C8C8271080C00E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-chloro-9-(2-chlorophenyl)-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-chloro-9-(2-chlorophenyl)-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-chloro-9-(2-chlorophenyl)-2,4,5,8,11-pentazatricyclo[8.4.0.0<SUP>2,6</SUP>]tetradeca-1(10),3,5,8,11,13-hexaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-chloro-9-(2-chlorophenyl)-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-chloranyl-9-(2-chlorophenyl)-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-chloro-9-(2-chlorophenyl)-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H9Cl2N5/c16-10-4-2-1-3-9(10)14-15-11(5-6-12(17)20-15)22-8-19-21-13(22)7-18-14/h1-6,8H,7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FOWABKOXWTZAKY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.0235007 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H9Cl2N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2=NN=CN2C3=C(C(=N1)C4=CC=CC=C4Cl)N=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2=NN=CN2C3=C(C(=N1)C4=CC=CC=C4Cl)N=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.0235007 22 0 0 0 0 0 0 0 1 -1