PC-Compounds ::= { { id { id cid 71949 }, 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 }, element { br, cl, s, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 21, 23, 16, 21, 14, 15, 16, 6, 14, 15, 17, 19, 9, 10, 14, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 13, 35, 36, 37, 38, 17, 18, 39, 40, 19, 20, 22, 21, 41, 23, 24, 25, 26, 42, 27, 43, 27, 44, 45 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, 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, single, double, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 2, 10, 0 }, { 61053, 10, -4 }, { 3723, 10, -3 }, { 54786, 10, -4 }, { 65929, 10, -4 }, { 70647, 10, -4 }, { 59786, 10, -4 }, { 4893, 10, -3 }, { 39327, 10, -4 }, { 51318, 10, -4 }, { 32111, 10, -4 }, { 44102, 10, -4 }, { 34498, 10, -4 }, { 56146, 10, -4 }, { 63796, 10, -4 }, { 45777, 10, -4 }, { 66021, 10, -4 }, { 43551, 10, -4 }, { 49786, 10, -4 }, { 33648, 10, -4 }, { 29749, 10, -4 }, { 45447, 10, -4 }, { 51081, 10, -4 }, { 35475, 10, -4 }, { 46742, 10, -4 }, { 31137, 10, -4 }, { 3677, 10, -3 }, { 54884, 10, -4 }, { 42063, 10, -4 }, { 34323, 10, -4 }, { 54768, 10, -4 }, { 5699, 10, -3 }, { 2866, 10, -3 }, { 26438, 10, -4 }, { 41366, 10, -4 }, { 49106, 10, -4 }, { 28312, 10, -4 }, { 3383, 10, -3 }, { 71607, 10, -4 }, { 69887, 10, -4 }, { 30459, 10, -4 }, { 31983, 10, -4 }, { 50234, 10, -4 }, { 24954, 10, -4 }, { 3408, 10, -3 } }, y { { -4181, 10, -4 }, { 30666, 10, -4 }, { -8503, 10, -4 }, { -7766, 10, -4 }, { -19379, 10, -4 }, { -1063, 10, -3 }, { 14141, 10, -4 }, { -24536, 10, -4 }, { -21748, 10, -4 }, { -34247, 10, -4 }, { -28672, 10, -4 }, { -4117, 10, -3 }, { -38382, 10, -4 }, { -17613, 10, -4 }, { -3427, 10, -4 }, { -3427, 10, -4 }, { 6323, 10, -4 }, { 6323, 10, -4 }, { 14141, 10, -4 }, { 7188, 10, -4 }, { -1956, 10, -4 }, { 23151, 10, -4 }, { 31413, 10, -4 }, { 23898, 10, -4 }, { 40423, 10, -4 }, { 32908, 10, -4 }, { 4117, 10, -3 }, { -26264, 10, -4 }, { -16185, 10, -4 }, { -18088, 10, -4 }, { -39398, 10, -4 }, { -31744, 10, -4 }, { -2352, 10, -3 }, { -31175, 10, -4 }, { -46734, 10, -4 }, { -44831, 10, -4 }, { -38795, 10, -4 }, { -44546, 10, -4 }, { 3632, 10, -4 }, { 1117, 10, -3 }, { 12505, 10, -4 }, { 18775, 10, -4 }, { 45545, 10, -4 }, { 33371, 10, -4 }, { 46756, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 16, 18, 20, 22, 22, 23, 24, 25, 26 }, aid2 { 16, 21, 14, 15, 6, 14, 15, 18, 20, 21, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 572, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { 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 "2021.10.14" }, value binary '00000371E07B80004410000000000000000000000001624000003060 0000040000000081F000001C06480000012D0AC15B243191870C1008A603226264009380AB610D BC5D88183046B88868A2E19B91942008608802E8CA371080C00E00000000000100000000000000 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-bromo-7-(2-chlorophenyl)-13-cyclohexyl-3-thia-1,8,11,12- tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-bromo-7-(2-chlorophenyl)-13-cyclohexyl-3-thia-1,8,11,12- tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-bromo-7-(2-chlorophenyl)-13-cyclohexyl-3-thia-1,8,11,12- tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-bromo-7-(2-chlorophenyl)-13-cyclohexyl-3-thia-1,8,11,12- tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-bromanyl-7-(2-chlorophenyl)-13-cyclohexyl-3-thia-1,8,11, 12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-bromo-7-(2-chlorophenyl)-13-cyclohexyl-3-thia-1,8,11,12- tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H18BrClN4S/c21-16-10-14-18(13-8-4-5-9-15(13)22 )23-11-17-24-25-19(26(17)20(14)27-16)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZOSHXIXUCKESEG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "460.01241" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H18BrClN4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "461.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)C2=NN=C3N2C4=C(C=C(S4)Br)C(=NC3)C5=CC=CC=C5Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)C2=NN=C3N2C4=C(C=C(S4)Br)C(=NC3)C5=CC=CC=C5Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 713, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "460.01241" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }