PC-Compounds ::= { { id { id cid 70606469 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 14, 32, 13, 5, 7, 17, 13, 30, 31, 6, 9, 8, 10, 8, 13, 18, 11, 19, 12, 20, 12, 21, 22, 15, 16, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 38254, 10, -4 }, { 52988, 10, -4 }, { 32152, 10, -4 }, { 52988, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 37988, 10, -4 }, { 32152, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 47988, 10, -4 }, { 29594, 10, -4 }, { 20934, 10, -4 }, { 29594, 10, -4 }, { 34078, 10, -4 }, { 34078, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 29594, 10, -4 }, { 24034, 10, -4 }, { 15564, 10, -4 }, { 17834, 10, -4 }, { 23394, 10, -4 }, { 29594, 10, -4 }, { 35794, 10, -4 }, { 59188, 10, -4 }, { 49888, 10, -4 }, { 43624, 10, -4 } }, y { { 212, 10, -2 }, { 54079, 10, -4 }, { 54692, 10, -4 }, { 714, 10, -2 }, { 5774, 10, -3 }, { 6774, 10, -3 }, { 6274, 10, -3 }, { 70787, 10, -4 }, { 5274, 10, -3 }, { 7274, 10, -3 }, { 5774, 10, -3 }, { 6774, 10, -3 }, { 6274, 10, -3 }, { 162, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 48799, 10, -4 }, { 7668, 10, -3 }, { 4654, 10, -3 }, { 7894, 10, -3 }, { 5464, 10, -3 }, { 7084, 10, -3 }, { 224, 10, -2 }, { 26569, 10, -4 }, { 243, 10, -2 }, { 15831, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 714, 10, -2 }, { 76769, 10, -4 }, { 181, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 6, 7, 9, 10, 11 }, aid2 { 5, 7, 6, 9, 8, 10, 8, 11, 12, 12 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 204, 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 2 }, { 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 3 }, { 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 1 }, { 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 '00000371E07330000000000000000000000000000001600000003000 0000000000005801F000001E00100800000C1CA19E0232C0F2C99200A803257254008280202702 20089921B064D80870F2C095B1942108609000C8C9871889809E00000000000200000000000000 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 "1H-indole-2-carboxamide;propan-2-ol" }, { 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 "1H-indole-2-carboxamide;2-propanol" }, { 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 "1H-indole-2-carboxamide;propan-2-ol" }, { 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 "1H-indole-2-carboxamide;propan-2-ol" }, { 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 "1H-indole-2-carboxamide;propan-2-ol" }, { 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 "1H-indole-2-carboxamide;propan-2-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C9H8N2O.C3H8O/c10-9(12)8-5-6-3-1-2-4-7(6)11-8;1-3 (2)4/h1-5,11H,(H2,10,12);3-4H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CMODFXNLRUFXPZ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "220.121177757" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H16N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "220.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)O.C1=CC=C2C(=C1)C=C(N2)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 "CC(C)O.C1=CC=C2C(=C1)C=C(N2)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 { 791, 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 "220.121177757" } }, count { heavy-atom 16, 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 2, tautomers -1 } } }