PC-Compounds ::= { { id { id cid 2984337 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { s, o, o, o, n, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 36, 37, 38, 38, 38 }, aid2 { 18, 25, 15, 16, 33, 38, 11, 15, 16, 25, 26, 27, 8, 25, 26, 36, 37, 12, 13, 17, 14, 39, 40, 15, 19, 16, 20, 18, 41, 42, 21, 22, 43, 44, 23, 45, 24, 46, 23, 47, 24, 48, 49, 50, 28, 29, 30, 34, 35, 31, 51, 32, 52, 33, 53, 33, 54, 36, 55, 37, 56, 57, 58, 59, 60, 61 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 55161, 10, -4 }, { 55161, 10, -4 }, { 2052, 10, -3 }, { 101294, 10, -4 }, { 37841, 10, -4 }, { 63251, 10, -4 }, { 47071, 10, -4 }, { 50161, 10, -4 }, { 77795, 10, -4 }, { 37841, 10, -4 }, { 37841, 10, -4 }, { 46501, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 46501, 10, -4 }, { 2918, 10, -3 }, { 38001, 10, -4 }, { 46501, 10, -4 }, { 55601, 10, -4 }, { 2008, 10, -3 }, { 4666, 10, -3 }, { 29021, 10, -4 }, { 55681, 10, -4 }, { 2, 10, 0 }, { 55161, 10, -4 }, { 60161, 10, -4 }, { 72762, 10, -4 }, { 66039, 10, -4 }, { 80193, 10, -4 }, { 74841, 10, -4 }, { 89704, 10, -4 }, { 84352, 10, -4 }, { 91783, 10, -4 }, { 75984, 10, -4 }, { 61972, 10, -4 }, { 81862, 10, -4 }, { 67849, 10, -4 }, { 108725, 10, -4 }, { 3572, 10, -3 }, { 31735, 10, -4 }, { 48621, 10, -4 }, { 52607, 10, -4 }, { 4438, 10, -3 }, { 40395, 10, -4 }, { 60934, 10, -4 }, { 14747, 10, -4 }, { 46587, 10, -4 }, { 29045, 10, -4 }, { 61062, 10, -4 }, { 14619, 10, -4 }, { 78904, 10, -4 }, { 70233, 10, -4 }, { 94311, 10, -4 }, { 8564, 10, -3 }, { 78506, 10, -4 }, { 55806, 10, -4 }, { 88028, 10, -4 }, { 65328, 10, -4 }, { 112874, 10, -4 }, { 113332, 10, -4 }, { 104576, 10, -4 } }, y { { 7494, 10, -4 }, { -22506, 10, -4 }, { -22506, 10, -4 }, { 11011, 10, -4 }, { -22506, 10, -4 }, { 23372, 10, -4 }, { 23372, 10, -4 }, { 32883, 10, -4 }, { 57153, 10, -4 }, { -42506, 10, -4 }, { -12506, 10, -4 }, { -37506, 10, -4 }, { -37506, 10, -4 }, { -7506, 10, -4 }, { -27506, 10, -4 }, { -27506, 10, -4 }, { -52921, 10, -4 }, { 2494, 10, -4 }, { -42574, 10, -4 }, { -42574, 10, -4 }, { -58198, 10, -4 }, { -58198, 10, -4 }, { -5299, 10, -3 }, { -5299, 10, -3 }, { 17494, 10, -4 }, { 32883, 10, -4 }, { 20282, 10, -4 }, { 40973, 10, -4 }, { 26973, 10, -4 }, { 105, 10, -2 }, { 23883, 10, -4 }, { 741, 10, -3 }, { 14102, 10, -4 }, { 39928, 10, -4 }, { 50108, 10, -4 }, { 48018, 10, -4 }, { 58198, 10, -4 }, { 17703, 10, -4 }, { -668, 10, -3 }, { -13582, 10, -4 }, { -13332, 10, -4 }, { -6429, 10, -4 }, { 832, 10, -3 }, { 1418, 10, -4 }, { -39412, 10, -4 }, { -39412, 10, -4 }, { -64398, 10, -4 }, { -64398, 10, -4 }, { -5607, 10, -3 }, { -5607, 10, -3 }, { 33038, 10, -4 }, { 6352, 10, -4 }, { 28032, 10, -4 }, { 1346, 10, -4 }, { 34264, 10, -4 }, { 50756, 10, -4 }, { 4737, 10, -3 }, { 63862, 10, -4 }, { 13095, 10, -4 }, { 21851, 10, -4 }, { 2231, 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 }, aid1 { 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 12, 13, 17, 17, 19, 20, 21, 22, 27, 27, 28, 28, 29, 30, 31, 32, 34, 35 }, aid2 { 25, 26, 8, 25, 26, 36, 37, 12, 13, 17, 19, 20, 21, 22, 23, 24, 23, 24, 29, 30, 34, 35, 31, 32, 33, 33, 36, 37 } } } } } }, 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 { 803, 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 7 }, { 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 8 }, { 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 '00000371E07BB0004000000000000000000000000001600000003C78 C1020000000000F1F400001E04080000000C0CC5DB06BFD6D70C1408AA023777740092D82B7522 B01DD8213E6CD88C2EF2E4BD9B84312864CE33C8E9A7B8CBC08E80400200001000000080040000 200000000000000000'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 "2-[3-[[4-(4-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-y l]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione" }, { 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 "2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3- yl]thio]propyl]benzo[de]isoquinoline-1,3-dione" }, { 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 "2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3- yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione" }, { 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 "2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3- yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione" }, { 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 "2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3- yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione" }, { 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 "2-[3-[[4-(4-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-y l]thio]propyl]benzo[de]isoquinoline-1,3-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H23N5O3S/c1-37-22-11-9-21(10-12-22)34-26(20-13 -15-30-16-14-20)31-32-29(34)38-18-4-17-33-27(35)23-7-2-5-19-6-3-8-24(25(19)23) 28(33)36/h2-3,5-16H,4,17-18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RNUXIZKXJOGYQP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 48, 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 "521.15216079" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H23N5O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "521.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)N2C(=NN=C2SCCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C 3=O)C6=CC=NC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)N2C(=NN=C2SCCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C 3=O)C6=CC=NC=C6" }, { 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 { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "521.15216079" } }, count { heavy-atom 38, 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 } } }