PC-Compound ::= { id { id cid 55669690 }, 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 }, element { s, o, 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, c, h, h, h, 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, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 3, 4, 5, 17, 14, 12, 13, 15, 18, 19, 14, 20, 43, 27, 33, 10, 11, 14, 34, 13, 37, 38, 12, 35, 36, 41, 42, 39, 40, 16, 44, 45, 21, 46, 47, 26, 27, 20, 23, 21, 22, 24, 25, 28, 48, 30, 49, 31, 51, 29, 50, 32, 52, 53, 29, 54, 55, 31, 56, 57, 33, 58, 59 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 102852, 10, -4 }, { 79244, 10, -4 }, { 110295, 10, -4 }, { 95409, 10, -4 }, { 96173, 10, -4 }, { 46783, 10, -4 }, { 66353, 10, -4 }, { 125994, 10, -4 }, { 82816, 10, -4 }, { 7971, 10, -3 }, { 92601, 10, -4 }, { 9928, 10, -3 }, { 86388, 10, -4 }, { 76138, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 10953, 10, -3 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 59674, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 43211, 10, -4 }, { 62781, 10, -4 }, { 2866, 10, -3 }, { 106423, 10, -4 }, { 119315, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 46318, 10, -4 }, { 56103, 10, -4 }, { 113102, 10, -4 }, { 122887, 10, -4 }, { 84742, 10, -4 }, { 97865, 10, -4 }, { 90289, 10, -4 }, { 7424, 10, -3 }, { 75884, 10, -4 }, { 81125, 10, -4 }, { 88701, 10, -4 }, { 104749, 10, -4 }, { 103105, 10, -4 }, { 64427, 10, -4 }, { 57227, 10, -4 }, { 57227, 10, -4 }, { 44272, 10, -4 }, { 52156, 10, -4 }, { 2866, 10, -3 }, { 37144, 10, -4 }, { 2866, 10, -3 }, { 68848, 10, -4 }, { 100357, 10, -4 }, { 121241, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 42177, 10, -4 }, { 58029, 10, -4 }, { 111176, 10, -4 }, { 127028, 10, -4 } }, y { { -13855, 10, -4 }, { 25422, 10, -4 }, { -7176, 10, -4 }, { -20533, 10, -4 }, { -6412, 10, -4 }, { 9731, 10, -4 }, { 13855, 10, -4 }, { -26679, 10, -4 }, { 8474, 10, -4 }, { -1031, 10, -4 }, { 10536, 10, -4 }, { 3093, 10, -4 }, { -8474, 10, -4 }, { 15917, 10, -4 }, { 1683, 10, -4 }, { -6364, 10, -4 }, { -21298, 10, -4 }, { 19236, 10, -4 }, { 6683, 10, -4 }, { 21298, 10, -4 }, { -3317, 10, -4 }, { 11683, 10, -4 }, { 26679, 10, -4 }, { 30803, 10, -4 }, { -8317, 10, -4 }, { -30803, 10, -4 }, { -19236, 10, -4 }, { 6683, 10, -4 }, { -3317, 10, -4 }, { 36184, 10, -4 }, { 38246, 10, -4 }, { -38246, 10, -4 }, { -36184, 10, -4 }, { 14367, 10, -4 }, { 13813, 10, -4 }, { 16289, 10, -4 }, { 1889, 10, -4 }, { -591, 10, -3 }, { -1175, 10, -3 }, { -14227, 10, -4 }, { 173, 10, -4 }, { 7972, 10, -4 }, { 7962, 10, -4 }, { -2464, 10, -4 }, { 5831, 10, -4 }, { -12033, 10, -4 }, { -9456, 10, -4 }, { 17883, 10, -4 }, { 254, 10, -2 }, { -14517, 10, -4 }, { 32082, 10, -4 }, { -32082, 10, -4 }, { -13342, 10, -4 }, { 9783, 10, -4 }, { -6417, 10, -4 }, { 40799, 10, -4 }, { 44139, 10, -4 }, { -44139, 10, -4 }, { -40799, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 28, 30, 32 }, aid2 { 27, 33, 26, 27, 20, 23, 21, 22, 24, 25, 28, 30, 31, 29, 32, 29, 31, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 777, 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 6 }, { 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 1 }, { 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 5 }, { 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 '00000371E07BB0004000000000000000000000000001600000003C7881 00000000005801D000001E04104000000D08C1DA043CC193C81002A80235775470C28030310220 08D83D3874980860F2C09191942008609400C8C8071480800E0000000000020020000000000004 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-(2-indolin-1-ylphenyl)-1-(3-pyridylsulfonyl)piperidine-4-c arboxamide" }, { 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 "N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-(3-pyridinylsulfonyl)- 4-piperidinecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-pyridin-3-ylsulfonylpi peridine-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-pyridin-3-ylsulfonyl-p iperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-(2-indolin-1-ylphenyl)-1-(3-pyridylsulfonyl)isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C25H26N4O3S/c30-25(20-11-15-28(16-12-20)33(31,32)21 -7-5-14-26-18-21)27-22-8-2-4-10-24(22)29-17-13-19-6-1-3-9-23(19)29/h1-10,14,18 ,20H,11-13,15-17H2,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "VWFKYXZWSIPBMK-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 462172562, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C25H26N4O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 46256394, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CN(CCC1C(=O)NC2=CC=CC=C2N3CCC4=CC=CC=C43)S(=O)(=O)C5=CN=CC =C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CN(CCC1C(=O)NC2=CC=CC=C2N3CCC4=CC=CC=C43)S(=O)(=O)C5=CN=CC =C5" }, { 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 { 91, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 462172562, 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 3 } }