PC-Compounds ::= { { id { id cid 2952188 }, 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 }, element { s, o, n, n, 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 31, 31, 31, 32 }, aid2 { 18, 30, 16, 10, 11, 14, 12, 13, 16, 6, 14, 19, 9, 30, 54, 30, 32, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 15, 17, 20, 18, 19, 21, 41, 42, 22, 23, 43, 24, 44, 25, 26, 24, 45, 46, 27, 47, 28, 48, 29, 49, 29, 50, 31, 51, 52, 53, 55 }, order { single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 73116, 10, -4 }, { 65026, 10, -4 }, { 79808, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 74808, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 3588, 10, -3 }, { 31894, 10, -4 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 31894, 10, -4 }, { 3588, 10, -3 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 5286, 10, -3 }, { 4666, 10, -3 }, { 4046, 10, -3 }, { 74405, 10, -4 }, { 77329, 10, -4 } }, y { { -48988, 10, -4 }, { -38988, 10, -4 }, { -3988, 10, -4 }, { -23988, 10, -4 }, { 11012, 10, -4 }, { 21012, 10, -4 }, { -4992, 10, -3 }, { -63933, 10, -4 }, { -57352, 10, -4 }, { -8988, 10, -4 }, { -8988, 10, -4 }, { -18988, 10, -4 }, { -18988, 10, -4 }, { 6012, 10, -4 }, { 11012, 10, -4 }, { -33988, 10, -4 }, { 21012, 10, -4 }, { -38988, 10, -4 }, { 26012, 10, -4 }, { 5666, 10, -4 }, { 26359, 10, -4 }, { 36012, 10, -4 }, { 10804, 10, -4 }, { 2122, 10, -3 }, { 41012, 10, -4 }, { 41012, 10, -4 }, { 51012, 10, -4 }, { 51012, 10, -4 }, { 56012, 10, -4 }, { -53988, 10, -4 }, { 66012, 10, -4 }, { -66012, 10, -4 }, { -10064, 10, -4 }, { -3162, 10, -4 }, { -3162, 10, -4 }, { -10064, 10, -4 }, { -24814, 10, -4 }, { -17911, 10, -4 }, { -17911, 10, -4 }, { -24814, 10, -4 }, { -40064, 10, -4 }, { -33162, 10, -4 }, { -534, 10, -4 }, { 32558, 10, -4 }, { 7683, 10, -4 }, { 24341, 10, -4 }, { 37912, 10, -4 }, { 37912, 10, -4 }, { 54112, 10, -4 }, { 54112, 10, -4 }, { 66012, 10, -4 }, { 72212, 10, -4 }, { 66012, 10, -4 }, { -43856, 10, -4 }, { -71676, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 7, 8, 8, 9, 14, 15, 15, 17, 17, 20, 21, 22, 22, 23, 25, 26, 27, 28 }, aid2 { 6, 14, 19, 9, 30, 30, 32, 32, 15, 17, 20, 19, 21, 23, 24, 25, 26, 24, 27, 28, 29, 29 } } } } } }, 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 { 624, 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07BA0004000000000000000000000000001600000003C78 81000000000000B1FC00001E04180000000C08C5DE04B7B0D76B1008AA032773740092560BF180 901DF8202844988868A2C0999194A008608E02C8C8071080C00EC0000000001000008000000000 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 "1-[4-[4-(p-tolyl)phthalazin-1-yl]piperazin-1-yl]-2-(1H-1,2 ,4-triazol-5-ylsulfanyl)ethanone" }, { 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 "1-[4-[4-(4-methylphenyl)-1-phthalazinyl]-1-piperazinyl]-2- (1H-1,2,4-triazol-5-ylthio)ethanone" }, { 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 "1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2- (1H-1,2,4-triazol-5-ylsulfanyl)ethanone" }, { 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 "1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2- (1H-1,2,4-triazol-5-ylsulfanyl)ethanone" }, { 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 "1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2- (1H-1,2,4-triazol-5-ylsulfanyl)ethanone" }, { 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 "1-[4-[4-(p-tolyl)phthalazin-1-yl]piperazino]-2-(1H-1,2,4-t riazol-5-ylthio)ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H23N7OS/c1-16-6-8-17(9-7-16)21-18-4-2-3-5-19(1 8)22(27-26-21)30-12-10-29(11-13-30)20(31)14-32-23-24-15-25-28-23/h2-9,15H,10-1 4H2,1H3,(H,24,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JETHZSGIMUZAHA-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 { 35, 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 "445.16847956" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H23N7OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)N4CCN(CC4)C(=O)CSC5=NC= NN5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)N4CCN(CC4)C(=O)CSC5=NC= NN5" }, { 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 "445.16847956" } }, count { heavy-atom 32, 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 } } }