PC-Compounds ::= { { 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, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 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 { { 49355, 10, -4 }, { 91602, 10, -4 }, { 47293, 10, -4 }, { 51417, 10, -4 }, { 5914, 10, -3 }, { 108531, 10, -4 }, { 95174, 10, -4 }, { 23107, 10, -4 }, { 7871, 10, -3 }, { 72032, 10, -4 }, { 75604, 10, -4 }, { 62247, 10, -4 }, { 65819, 10, -4 }, { 88495, 10, -4 }, { 114367, 10, -4 }, { 108531, 10, -4 }, { 3957, 10, -3 }, { 111637, 10, -4 }, { 99068, 10, -4 }, { 104959, 10, -4 }, { 99068, 10, -4 }, { 90408, 10, -4 }, { 121422, 10, -4 }, { 108066, 10, -4 }, { 90408, 10, -4 }, { 36464, 10, -4 }, { 32892, 10, -4 }, { 81748, 10, -4 }, { 81748, 10, -4 }, { 124529, 10, -4 }, { 117851, 10, -4 }, { 26678, 10, -4 }, { 2, 10, 0 }, { 80637, 10, -4 }, { 69719, 10, -4 }, { 77296, 10, -4 }, { 81742, 10, -4 }, { 75809, 10, -4 }, { 56109, 10, -4 }, { 62041, 10, -4 }, { 68131, 10, -4 }, { 60555, 10, -4 }, { 93248, 10, -4 }, { 118976, 10, -4 }, { 118976, 10, -4 }, { 113905, 10, -4 }, { 10602, 10, -3 }, { 90408, 10, -4 }, { 125563, 10, -4 }, { 90408, 10, -4 }, { 103925, 10, -4 }, { 40604, 10, -4 }, { 34818, 10, -4 }, { 76379, 10, -4 }, { 76379, 10, -4 }, { 130596, 10, -4 }, { 119777, 10, -4 }, { 24752, 10, -4 }, { 13933, 10, -4 } }, y { { -7187, 10, -4 }, { -24941, 10, -4 }, { -16972, 10, -4 }, { 2598, 10, -4 }, { -9249, 10, -4 }, { 6893, 10, -4 }, { -7993, 10, -4 }, { -10506, 10, -4 }, { -13373, 10, -4 }, { -20816, 10, -4 }, { -3868, 10, -4 }, { -18754, 10, -4 }, { -1806, 10, -4 }, { -15436, 10, -4 }, { 14941, 10, -4 }, { 22988, 10, -4 }, { -5125, 10, -4 }, { -2612, 10, -4 }, { 9941, 10, -4 }, { -10055, 10, -4 }, { 19941, 10, -4 }, { 4941, 10, -4 }, { -4674, 10, -4 }, { -1956, 10, -3 }, { 24941, 10, -4 }, { 4381, 10, -4 }, { -12568, 10, -4 }, { 9941, 10, -4 }, { 19941, 10, -4 }, { -14179, 10, -4 }, { -21622, 10, -4 }, { 6443, 10, -4 }, { -1, 10, -1 }, { -19267, 10, -4 }, { -26569, 10, -4 }, { -24093, 10, -4 }, { -2995, 10, -4 }, { 2328, 10, -4 }, { -19628, 10, -4 }, { -24951, 10, -4 }, { 3947, 10, -4 }, { 147, 10, -3 }, { -2099, 10, -4 }, { 10794, 10, -4 }, { 19088, 10, -4 }, { 2608, 10, -3 }, { 28657, 10, -4 }, { -1259, 10, -4 }, { -59, 10, -4 }, { 31141, 10, -4 }, { -24175, 10, -4 }, { 8995, 10, -4 }, { -18461, 10, -4 }, { 6841, 10, -4 }, { 23041, 10, -4 }, { -15458, 10, -4 }, { -27515, 10, -4 }, { 12336, 10, -4 }, { 278, 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 "2021.05.07" }, 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 { 777, 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 6 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB0004000000000000000000000000001600000003C78 8100000000005801D000001E04104000000D08C1DA043CC193C81002A80235775470C280303102 2008D83D3874980860F2C09191942008609400C8C8071480800E00000000000200200000000000 040040000000000000'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 "N-(2-indolin-1-ylphenyl)-1-(3-pyridylsulfonyl)piperidine-4 -carboxamide" }, { 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 "N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-(3-pyridinylsulfonyl )-4-piperidinecarboxamide" }, { 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 "N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-pyridin-3-yls ulfonylpiperidine-4-carboxamide" }, { 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 "N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-pyridin-3-ylsulfonyl piperidine-4-carboxamide" }, { 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 "N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-pyridin-3-ylsulfonyl -piperidine-4-carboxamide" }, { 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 "N-(2-indolin-1-ylphenyl)-1-(3-pyridylsulfonyl)isonipecotam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, 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 "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VWFKYXZWSIPBMK-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.17256188" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, 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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 91, 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 "462.17256188" } }, 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 } } }