PC-Compounds ::= { { id { id cid 4961662 }, 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 }, element { cl, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 16, 10, 17, 11, 19, 12, 6, 7, 12, 9, 8, 10, 20, 9, 21, 22, 11, 13, 14, 16, 15, 23, 18, 24, 17, 25, 26, 27, 28, 19, 29, 30 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 20, parity any, type tetrahedral } }, 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 }, conformers { { x { { 62441, 10, -4 }, { 2809, 10, -3 }, { 61569, 10, -4 }, { 45121, 10, -4 }, { 53781, 10, -4 }, { 61871, 10, -4 }, { 45691, 10, -4 }, { 48781, 10, -4 }, { 58781, 10, -4 }, { 3618, 10, -3 }, { 64659, 10, -4 }, { 53781, 10, -4 }, { 3309, 10, -3 }, { 74659, 10, -4 }, { 2309, 10, -3 }, { 62441, 10, -4 }, { 2, 10, 0 }, { 77749, 10, -4 }, { 69659, 10, -4 }, { 41307, 10, -4 }, { 49429, 10, -4 }, { 42717, 10, -4 }, { 36734, 10, -4 }, { 78303, 10, -4 }, { 19446, 10, -4 }, { 68547, 10, -4 }, { 64562, 10, -4 }, { 14103, 10, -4 }, { 83646, 10, -4 }, { 69659, 10, -4 } }, y { { -31934, 10, -4 }, { 1732, 10, -4 }, { 26056, 10, -4 }, { -21934, 10, -4 }, { -6934, 10, -4 }, { -1056, 10, -4 }, { -1056, 10, -4 }, { 8455, 10, -4 }, { 8455, 10, -4 }, { -4146, 10, -4 }, { 16545, 10, -4 }, { -16934, 10, -4 }, { -13656, 10, -4 }, { 16545, 10, -4 }, { -13656, 10, -4 }, { -21934, 10, -4 }, { -4146, 10, -4 }, { 26056, 10, -4 }, { 31934, 10, -4 }, { 3328, 10, -4 }, { 14621, 10, -4 }, { 9744, 10, -4 }, { -18672, 10, -4 }, { 11529, 10, -4 }, { -18672, 10, -4 }, { -2301, 10, -3 }, { -16107, 10, -4 }, { -223, 10, -3 }, { 27972, 10, -4 }, { 38134, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 7, 10, 11, 13, 14, 15, 18 }, aid2 { 10, 17, 11, 19, 10, 13, 14, 15, 18, 17, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 391, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07330004400000000000000000000000001224400000000 0000000000000001E000001E0608000000082FE5D046B00582000448AC01A97290049308802428 105A88193E0CD84C26B2A4B51BC61928E4CE11A8A987BCC8A08000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-1-[5-(2-furyl)-3-(2-thienyl)-3,4-dihydropyrazol-2 -yl]ethanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-1-[5-(2-furanyl)-3-thiophen-2-yl-3,4-dihydropyraz ol-2-yl]ethanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyra zol-2-yl]ethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyra zol-2-yl]ethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloranyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydrop yrazol-2-yl]ethanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-1-[3-(2-furyl)-5-(2-thienyl)-2-pyrazolin-1-yl]eth anone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H11ClN2O2S/c14-8-13(17)16-10(12-4-2-6-19-12)7- 9(15-16)11-3-1-5-18-11/h1-6,10H,7-8H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZBZGUXCOHGXIRI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 24, 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 "294.0229765" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H11ClN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "294.76" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C(N(N=C1C2=CC=CO2)C(=O)CCl)C3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C(N(N=C1C2=CC=CO2)C(=O)CCl)C3=CC=CS3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 74, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "294.0229765" } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }