PC-Compounds ::= { { id { id cid 22394368 }, 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 }, element { cl, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 21, 22, 23, 23, 24, 24 }, aid2 { 25, 22, 25, 7, 21, 20, 37, 20, 8, 10, 11, 14, 9, 12, 13, 15, 14, 26, 27, 13, 20, 16, 18, 28, 19, 17, 29, 17, 30, 31, 32, 33, 34, 21, 35, 22, 23, 24, 36, 25, 38 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 37794, 10, -4 }, { 62458, 10, -4 }, { 93421, 10, -4 }, { 93421, 10, -4 }, { 72585, 10, -4 }, { 7111, 10, -3 }, { 63123, 10, -4 }, { 63123, 10, -4 }, { 75692, 10, -4 }, { 78421, 10, -4 }, { 54463, 10, -4 }, { 72585, 10, -4 }, { 69014, 10, -4 }, { 54463, 10, -4 }, { 45803, 10, -4 }, { 45803, 10, -4 }, { 54463, 10, -4 }, { 59066, 10, -4 }, { 88421, 10, -4 }, { 55015, 10, -4 }, { 45237, 10, -4 }, { 41186, 10, -4 }, { 31238, 10, -4 }, { 29142, 10, -4 }, { 79518, 10, -4 }, { 81161, 10, -4 }, { 74511, 10, -4 }, { 54463, 10, -4 }, { 40433, 10, -4 }, { 40433, 10, -4 }, { 48263, 10, -4 }, { 54463, 10, -4 }, { 60663, 10, -4 }, { 55957, 10, -4 }, { 44295, 10, -4 }, { 90321, 10, -4 }, { 27098, 10, -4 } }, y { { -14332, 10, -4 }, { -13368, 10, -4 }, { -24629, 10, -4 }, { 2382, 10, -3 }, { 6499, 10, -4 }, { 7112, 10, -4 }, { -19614, 10, -4 }, { 10159, 10, -4 }, { 20159, 10, -4 }, { -2393, 10, -4 }, { 15159, 10, -4 }, { 5159, 10, -4 }, { 23207, 10, -4 }, { -9836, 10, -4 }, { 25159, 10, -4 }, { 10159, 10, -4 }, { 20159, 10, -4 }, { -4841, 10, -4 }, { -8808, 10, -4 }, { 15159, 10, -4 }, { -1795, 10, -3 }, { -20047, 10, -4 }, { -29189, 10, -4 }, { -28161, 10, -4 }, { -18383, 10, -4 }, { -7272, 10, -4 }, { 527, 10, -4 }, { 291, 10, -2 }, { 31359, 10, -4 }, { 7059, 10, -4 }, { 23259, 10, -4 }, { -4841, 10, -4 }, { -11041, 10, -4 }, { -4841, 10, -4 }, { -3444, 10, -4 }, { -34553, 10, -4 }, { 29189, 10, -4 }, { -32776, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 6, 6, 7, 8, 8, 9, 9, 11, 12, 14, 15, 16, 19, 22, 23, 24 }, aid2 { 22, 25, 7, 21, 8, 11, 14, 9, 12, 13, 15, 13, 16, 19, 17, 17, 21, 23, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 511, 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 5 }, { 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 4 }, { 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 '00000371C07B3000440000000000000000000000000162C480003000 0000000000005801FE00001E06040800000C0EC1DE2432CDF31C1208AD03A4F24E048380A0272F 3068D839BE6EDA0A66FAE197B394718866C019F8D9C7BCD9E39E00000200000200000000040000 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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-methyl-i ndole-2-carboxylic acid" }, { 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 "1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-7-methy l-2-indolecarboxylic acid" }, { 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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-me thylindole-2-carboxylic acid" }, { 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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-me thylindole-2-carboxylic acid" }, { 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 "1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7 -methyl-indole-2-carboxylic acid" }, { 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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-methyl-i ndole-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H13ClN2O3S/c1-10-3-2-4-11-7-13(18(22)23)21(17( 10)11)9-12-8-14(24-20-12)15-5-6-16(19)25-15/h2-8H,9H2,1H3,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZFCKJGACJXTSOI-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 { 46, 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 "372.0335411" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H13ClN2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=CC=C1)C=C(N2CC3=NOC(=C3)C4=CC=C(S4)Cl)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=CC=C1)C=C(N2CC3=NOC(=C3)C4=CC=C(S4)Cl)C(=O)O" }, { 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 { 965, 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 "372.0335411" } }, count { heavy-atom 25, 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 } } }