PC-Compound ::= { id { id cid 4216544 }, 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 }, element { cl, cl, s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33 }, aid2 { 19, 32, 15, 18, 14, 17, 10, 11, 14, 12, 13, 17, 9, 18, 23, 20, 12, 36, 37, 13, 34, 35, 40, 41, 38, 39, 15, 19, 18, 19, 20, 21, 22, 42, 43, 44, 24, 25, 26, 27, 28, 45, 29, 46, 30, 47, 31, 48, 32, 49, 32, 50, 33, 51, 33, 52, 53 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, 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, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 58041, 10, -4 }, { 23601, 10, -4 }, { 54935, 10, -4 }, { 75771, 10, -4 }, { 85771, 10, -4 }, { 75771, 10, -4 }, { 85771, 10, -4 }, { 35962, 10, -4 }, { 30084, 10, -4 }, { 70771, 10, -4 }, { 85771, 10, -4 }, { 75771, 10, -4 }, { 90771, 10, -4 }, { 70771, 10, -4 }, { 60771, 10, -4 }, { 45472, 10, -4 }, { 90771, 10, -4 }, { 45472, 10, -4 }, { 54935, 10, -4 }, { 35962, 10, -4 }, { 100771, 10, -4 }, { 32872, 10, -4 }, { 32872, 10, -4 }, { 39563, 10, -4 }, { 2309, 10, -3 }, { 2309, 10, -3 }, { 39563, 10, -4 }, { 36473, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 36473, 10, -4 }, { 26691, 10, -4 }, { 26691, 10, -4 }, { 91597, 10, -4 }, { 84694, 10, -4 }, { 66021, 10, -4 }, { 66021, 10, -4 }, { 9552, 10, -3 }, { 9552, 10, -3 }, { 69945, 10, -4 }, { 76847, 10, -4 }, { 100771, 10, -4 }, { 106971, 10, -4 }, { 100771, 10, -4 }, { 45628, 10, -4 }, { 18942, 10, -4 }, { 18942, 10, -4 }, { 45628, 10, -4 }, { 40621, 10, -4 }, { 13936, 10, -4 }, { 13936, 10, -4 }, { 40621, 10, -4 }, { 24775, 10, -4 } }, y { { 16137, 10, -4 }, { 44717, 10, -4 }, { -9463, 10, -4 }, { 7245, 10, -4 }, { -44717, 10, -4 }, { -10076, 10, -4 }, { -27396, 10, -4 }, { -9506, 10, -4 }, { -1416, 10, -4 }, { -18736, 10, -4 }, { -10076, 10, -4 }, { -27396, 10, -4 }, { -18736, 10, -4 }, { -1416, 10, -4 }, { -1416, 10, -4 }, { 3584, 10, -4 }, { -36057, 10, -4 }, { -6416, 10, -4 }, { 6632, 10, -4 }, { 6675, 10, -4 }, { -36057, 10, -4 }, { 16185, 10, -4 }, { -19016, 10, -4 }, { 23617, 10, -4 }, { 18264, 10, -4 }, { -21095, 10, -4 }, { -26448, 10, -4 }, { 33127, 10, -4 }, { 27775, 10, -4 }, { -30606, 10, -4 }, { -35958, 10, -4 }, { 35206, 10, -4 }, { -38037, 10, -4 }, { -7955, 10, -4 }, { -397, 10, -3 }, { -14751, 10, -4 }, { -22721, 10, -4 }, { -22721, 10, -4 }, { -14751, 10, -4 }, { -29517, 10, -4 }, { -33502, 10, -4 }, { -42257, 10, -4 }, { -36057, 10, -4 }, { -29857, 10, -4 }, { 22327, 10, -4 }, { 13657, 10, -4 }, { -16488, 10, -4 }, { -25159, 10, -4 }, { 37735, 10, -4 }, { 29064, 10, -4 }, { -31895, 10, -4 }, { -40566, 10, -4 }, { -43934, 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 }, aid1 { 3, 3, 8, 8, 9, 15, 16, 16, 16, 22, 22, 23, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, aid2 { 15, 18, 9, 18, 20, 19, 18, 19, 20, 24, 25, 26, 27, 28, 29, 30, 31, 32, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 723, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07BB0004600000000000000000000000001624000003C6080 00000016000001FC00001E06080000000C0AC1DE2432C1D3080008AE03257254009314A0650F18 1898312866D80860F2E1D7D194A50C608E00E8CD071889C09E0400000000000000080000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[4-[4-chloro-3-(4-chlorophenyl)-1-phenyl-thieno[2,3-c]pyra zole-5-carbonyl]piperazin-1-yl]ethanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[4-[[4-chloro-3-(4-chlorophenyl)-1-phenyl-5-thieno[2,3-c]p yrazolyl]-oxomethyl]-1-piperazinyl]ethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[4-[4-chloro-3-(4-chlorophenyl)-1-phenylthieno[2,3-c]pyraz ole-5-carbonyl]piperazin-1-yl]ethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[4-[4-chloranyl-3-(4-chlorophenyl)-1-phenyl-thieno[2,3-c]p yrazol-5-yl]carbonylpiperazin-1-yl]ethanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[4-[4-chloro-3-(4-chlorophenyl)-1-phenyl-thieno[2,3-c]pyra zole-5-carbonyl]piperazino]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C24H20Cl2N4O2S/c1-15(31)28-11-13-29(14-12-28)23(32) 22-20(26)19-21(16-7-9-17(25)10-8-16)27-30(24(19)33-22)18-5-3-2-4-6-18/h2-10H,1 1-14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "JIGJHFGDKDRTNE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 52, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 498068402, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C24H20Cl2N4O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 4994122, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)N1CCN(CC1)C(=O)C2=C(C3=C(S2)N(N=C3C4=CC=C(C=C4)Cl)C5=C C=CC=C5)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)N1CCN(CC1)C(=O)C2=C(C3=C(S2)N(N=C3C4=CC=C(C=C4)Cl)C5=C C=CC=C5)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 867, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 498068402, 10, -6 } } }, count { heavy-atom 33, 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 } }