PC-Compounds ::= { { id { id cid 52800564 }, 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 }, element { o, o, n, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 13, 6, 9, 13, 10, 28, 29, 16, 19, 7, 10, 21, 8, 22, 23, 9, 11, 12, 14, 24, 15, 25, 16, 15, 26, 27, 17, 18, 30, 20, 31, 20, 32, 33 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 21, parity clockwise, 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, 31, 32, 33 }, conformers { { x { { 67619, 10, -4 }, { 59674, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 33426, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 46318, 10, -4 }, { 39639, 10, -4 }, { 26747, 10, -4 }, { 29854, 10, -4 }, { 55436, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 73819, 10, -4 }, { 64519, 10, -4 }, { 52384, 10, -4 }, { 41565, 10, -4 }, { 20681, 10, -4 }, { 25713, 10, -4 } }, y { { 5297, 10, -4 }, { -5658, 10, -4 }, { 591, 10, -3 }, { 22617, 10, -4 }, { -8976, 10, -4 }, { 13957, 10, -4 }, { 22004, 10, -4 }, { 18957, 10, -4 }, { 8957, 10, -4 }, { 13957, 10, -4 }, { 23957, 10, -4 }, { 3957, 10, -4 }, { -3595, 10, -4 }, { 18957, 10, -4 }, { 8957, 10, -4 }, { -11038, 10, -4 }, { -20544, 10, -4 }, { -27987, 10, -4 }, { -16419, 10, -4 }, { -25924, 10, -4 }, { 8434, 10, -4 }, { 25097, 10, -4 }, { 27674, 10, -4 }, { 30157, 10, -4 }, { -2243, 10, -4 }, { 22057, 10, -4 }, { 5857, 10, -4 }, { 22617, 10, -4 }, { 27987, 10, -4 }, { -21822, 10, -4 }, { -3388, 10, -3 }, { -15141, 10, -4 }, { -30539, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 8, 8, 9, 11, 12, 14, 16, 17, 18, 19 }, aid2 { 16, 19, 10, 9, 11, 12, 14, 15, 15, 17, 18, 20, 20 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 399, 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 3 }, { 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 2 }, { 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 '00000371C07330000000000000000000000000000001600000003C40 0000000000005801C000001E00100000000C28C19E043CC093481000A803357754008280203702 2008D821B864D80860F2C095B1942108609600C8C9871889809E00000000000200000000000000 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 "(2S)-1-(pyridine-2-carbonyl)indoline-2-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 "(2S)-1-[oxo(2-pyridinyl)methyl]-2,3-dihydroindole-2-carbox amide" }, { 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 "(2S)-1-(pyridine-2-carbonyl)-2,3-dihydroindole-2-ca rboxamide" }, { 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 "(2S)-1-(pyridine-2-carbonyl)-2,3-dihydroindole-2-carboxami de" }, { 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 "(2S)-1-pyridin-2-ylcarbonyl-2,3-dihydroindole-2-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 "(2S)-1-picolinoylindoline-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H13N3O2/c16-14(19)13-9-10-5-1-2-7-12(10)18(13) 15(20)11-6-3-4-8-17-11/h1-8,13H,9H2,(H2,16,19)/t13-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LPTXMHLWQUQNHB-ZDUSSCGKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 12, 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 "267.100776666" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H13N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "267.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(N(C2=CC=CC=C21)C(=O)C3=CC=CC=N3)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1[C@H](N(C2=CC=CC=C21)C(=O)C3=CC=CC=N3)C(=O)N" }, { 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 { 763, 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 "267.100776666" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }