PC-Compounds ::= { { id { id cid 44142657 }, 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 }, element { s, s, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 29 }, aid2 { 13, 28, 23, 27, 6, 8, 15, 18, 29, 42, 6, 7, 9, 11, 8, 13, 12, 10, 30, 14, 16, 14, 31, 21, 23, 22, 32, 33, 34, 35, 17, 19, 18, 36, 20, 24, 37, 24, 25, 27, 38, 26, 39, 40, 41, 29, 43, 28, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, 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, 46, 47 }, conformers { { x { { 85304, 10, -4 }, { 119286, 10, -4 }, { 88062, 10, -4 }, { 25836, 10, -4 }, { 786, 10, -2 }, { 786, 10, -2 }, { 88062, 10, -4 }, { 93898, 10, -4 }, { 69939, 10, -4 }, { 61279, 10, -4 }, { 69939, 10, -4 }, { 103898, 10, -4 }, { 91168, 10, -4 }, { 61279, 10, -4 }, { 91168, 10, -4 }, { 52619, 10, -4 }, { 43958, 10, -4 }, { 35298, 10, -4 }, { 52619, 10, -4 }, { 35298, 10, -4 }, { 109776, 10, -4 }, { 100684, 10, -4 }, { 109776, 10, -4 }, { 43958, 10, -4 }, { 25836, 10, -4 }, { 100702, 10, -4 }, { 119286, 10, -4 }, { 91196, 10, -4 }, { 2, 10, 0 }, { 69939, 10, -4 }, { 69939, 10, -4 }, { 5591, 10, -3 }, { 85275, 10, -4 }, { 93094, 10, -4 }, { 97062, 10, -4 }, { 43958, 10, -4 }, { 57988, 10, -4 }, { 10786, 10, -3 }, { 105694, 10, -4 }, { 10786, 10, -3 }, { 43958, 10, -4 }, { 2391, 10, -3 }, { 2391, 10, -3 }, { 105724, 10, -4 }, { 124302, 10, -4 }, { 89291, 10, -4 }, { 138, 10, -2 } }, y { { 17563, 10, -4 }, { -1309, 10, -3 }, { -16138, 10, -4 }, { -1137, 10, -4 }, { -309, 10, -3 }, { -1309, 10, -3 }, { -43, 10, -4 }, { -809, 10, -3 }, { 191, 10, -3 }, { -309, 10, -3 }, { -1809, 10, -3 }, { -809, 10, -3 }, { 9462, 10, -4 }, { -1309, 10, -3 }, { -25643, 10, -4 }, { 191, 10, -3 }, { -309, 10, -3 }, { 191, 10, -3 }, { 1191, 10, -3 }, { 1191, 10, -3 }, { 0, 10, 0 }, { 12536, 10, -4 }, { -1618, 10, -3 }, { 1691, 10, -3 }, { 14957, 10, -4 }, { 22536, 10, -4 }, { -309, 10, -3 }, { 25643, 10, -4 }, { 691, 10, -3 }, { 811, 10, -3 }, { -2429, 10, -3 }, { -1619, 10, -3 }, { -27569, 10, -4 }, { -31536, 10, -4 }, { -23717, 10, -4 }, { -929, 10, -3 }, { 1501, 10, -3 }, { 5897, 10, -4 }, { 8883, 10, -4 }, { -22077, 10, -4 }, { 2311, 10, -3 }, { -7031, 10, -4 }, { 2085, 10, -3 }, { 26172, 10, -4 }, { 554, 10, -4 }, { 31543, 10, -4 }, { 691, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 9, 10, 11, 12, 12, 13, 16, 16, 17, 18, 19, 20, 20, 21, 22, 25, 26 }, aid2 { 13, 28, 23, 27, 6, 8, 18, 29, 6, 7, 9, 11, 8, 10, 14, 14, 21, 23, 22, 17, 19, 18, 20, 24, 24, 25, 27, 26, 29, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 585, 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 2 }, { 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 1 }, { 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 3 }, { 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 '00000371E07B0000600000000000000000000000000162C489003060 0000000000005801FE00001C04100000000C08C55E04BEC1F3CD9008A403346744008380A0310A 3048D9B83864980820E2E09191842008609000E8C8071080C00EC8000240000200009000048000 040000000000000000'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 "5-(1H-indol-6-yl)-1-methyl-3-(2-thienyl)-2-(3-thienyl)indo le" }, { 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 "5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-yl-2-(3-thiophenyl )indole" }, { 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 "5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-yl-2-thioph en-3-ylindole" }, { 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 "5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-yl indole" }, { 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 "5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-yl -indole" }, { 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 "5-(1H-indol-6-yl)-1-methyl-3-(2-thienyl)-2-(3-thienyl)indo le" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H18N2S2/c1-27-22-7-6-17(18-5-4-16-8-10-26-21(1 6)14-18)13-20(22)24(23-3-2-11-29-23)25(27)19-9-12-28-15-19/h2-15,26H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GHXNOUOTEAMJHT-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 { 64, 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 "410.09114093" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H18N2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=C(C=C2)C3=CC4=C(C=C3)C=CN4)C(=C1C5=CSC=C5)C6=CC= CS6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=C(C=C2)C3=CC4=C(C=C3)C=CN4)C(=C1C5=CSC=C5)C6=CC= CS6" }, { 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 { 772, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.09114093" } }, count { heavy-atom 29, 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 } } }