PC-Compounds ::= { { id { id cid 67555842 }, atoms { aid { 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 }, element { cl, cl, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 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 }, aid2 { 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 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 15, top 17, bottom 19, below 37, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 116279, 10, -4 }, { 2, 10, 0 }, { 116279, 10, -4 }, { 101279, 10, -4 }, { 76279, 10, -4 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 89255, 10, -4 }, { 97915, 10, -4 }, { 91334, 10, -4 }, { 105346, 10, -4 }, { 106279, 10, -4 }, { 91279, 10, -4 }, { 101279, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 101279, 10, -4 }, { 106279, 10, -4 }, { 86279, 10, -4 }, { 71279, 10, -4 }, { 61279, 10, -4 }, { 91279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 83358, 10, -4 }, { 86733, 10, -4 }, { 94271, 10, -4 }, { 102522, 10, -4 }, { 91334, 10, -4 }, { 85168, 10, -4 }, { 108991, 10, -4 }, { 110716, 10, -4 }, { 85079, 10, -4 }, { 8153, 10, -3 }, { 8153, 10, -3 }, { 88179, 10, -4 }, { 104379, 10, -4 }, { 73179, 10, -4 }, { 77105, 10, -4 }, { 70202, 10, -4 }, { 97479, 10, -4 }, { 88179, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 943, 10, -4 }, { 36924, 10, -4 }, { -16377, 10, -4 }, { -25038, 10, -4 }, { 18264, 10, -4 }, { 34971, 10, -4 }, { 18876, 10, -4 }, { -35864, 10, -4 }, { -40864, 10, -4 }, { -26083, 10, -4 }, { -34173, 10, -4 }, { -16377, 10, -4 }, { 9603, 10, -4 }, { -7717, 10, -4 }, { 943, 10, -4 }, { -7717, 10, -4 }, { 9603, 10, -4 }, { 943, 10, -4 }, { 18264, 10, -4 }, { 26924, 10, -4 }, { 26924, 10, -4 }, { 26924, 10, -4 }, { 31924, 10, -4 }, { 21924, 10, -4 }, { 36924, 10, -4 }, { 16924, 10, -4 }, { 31924, 10, -4 }, { 21924, 10, -4 }, { -33948, 10, -4 }, { -41528, 10, -4 }, { -4588, 10, -3 }, { -45013, 10, -4 }, { -19883, 10, -4 }, { -25435, 10, -4 }, { -39189, 10, -4 }, { -31073, 10, -4 }, { 9603, 10, -4 }, { 4928, 10, -4 }, { -3042, 10, -4 }, { -13086, 10, -4 }, { 14973, 10, -4 }, { 12894, 10, -4 }, { 29044, 10, -4 }, { 3303, 10, -3 }, { 26924, 10, -4 }, { 32293, 10, -4 }, { 40864, 10, -4 }, { 43124, 10, -4 }, { 10724, 10, -4 }, { 18824, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 13, 23, 23, 24, 25, 26, 27 }, aid2 { 21, 23, 21, 24, 19, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 686, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BA000060000000000000000000000000162C000003040 0000000000005801F000001E02100000000D0AC1972431D0B7C99000A8032772740082802DA117 A00999A13876D88868A2C19B91942008689602C8C9A71000000800004000020000200000800004 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[6-chloro-4-[1-[(6-chloro-1H-benzimidazol-2-yl)methylamino ]vinyl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-yl-methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[6-chloro-4-[1-[(6-chloro-1H-benzimidazol-2-yl)methylamino ]ethenyl]-1-cyclohexa-1,5-dienyl]-(1-pyrrolidinyl)methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[6-chloro-4-[1-[(6-chloro-1H-benzimidazol-2-yl)meth ylamino]ethenyl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[6-chloro-4-[1-[(6-chloro-1H-benzimidazol-2-yl)methylamino ]ethenyl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[6-chloranyl-4-[1-[(6-chloranyl-1H-benzimidazol-2-yl)methy lamino]ethenyl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-yl-methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[6-chloro-4-[1-[(6-chloro-1H-benzimidazol-2-yl)methylamino ]vinyl]cyclohexa-1,5-dien-1-yl]-pyrrolidino-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "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)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QCJPSEROZZLRPX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "416.1170667" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22Cl2N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=C(C1CC=C(C(=C1)Cl)C(=O)N2CCCC2)NCC3=NC4=C(N3)C=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=C(C1CC=C(C(=C1)Cl)C(=O)N2CCCC2)NCC3=NC4=C(N3)C=C(C=C4)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 61, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "416.1170667" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }