PC-Compounds ::= { { id { id cid 2869196 }, 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, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 14, 31, 14, 19, 8, 12, 26, 19, 32, 33, 7, 8, 9, 20, 10, 11, 21, 14, 22, 13, 23, 24, 12, 15, 13, 25, 16, 27, 17, 28, 18, 19, 18, 29, 30 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 11, below 21, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 6, bottom 14, below 22, parity any, 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 { { 35298, 10, -4 }, { 52619, 10, -4 }, { 70205, 10, -4 }, { 52619, 10, -4 }, { 79038, 10, -4 }, { 35298, 10, -4 }, { 35298, 10, -4 }, { 43958, 10, -4 }, { 25836, 10, -4 }, { 43958, 10, -4 }, { 25836, 10, -4 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 43958, 10, -4 }, { 43798, 10, -4 }, { 61719, 10, -4 }, { 52778, 10, -4 }, { 61799, 10, -4 }, { 70321, 10, -4 }, { 34642, 10, -4 }, { 34642, 10, -4 }, { 49328, 10, -4 }, { 20462, 10, -4 }, { 28346, 10, -4 }, { 2391, 10, -3 }, { 57988, 10, -4 }, { 138, 10, -2 }, { 38393, 10, -4 }, { 52754, 10, -4 }, { 6718, 10, -3 }, { 35298, 10, -4 }, { 84371, 10, -4 }, { 7911, 10, -3 } }, y { { -22246, 10, -4 }, { -22246, 10, -4 }, { -2277, 10, -4 }, { -2246, 10, -4 }, { 12622, 10, -4 }, { -2246, 10, -4 }, { 7754, 10, -4 }, { -7246, 10, -4 }, { -5294, 10, -4 }, { 12754, 10, -4 }, { 10801, 10, -4 }, { 7754, 10, -4 }, { 2754, 10, -4 }, { -17246, 10, -4 }, { 23169, 10, -4 }, { 12822, 10, -4 }, { 28446, 10, -4 }, { 23238, 10, -4 }, { 7722, 10, -4 }, { -8412, 10, -4 }, { 13919, 10, -4 }, { -10346, 10, -4 }, { -8386, 10, -4 }, { -10963, 10, -4 }, { 16694, 10, -4 }, { -5346, 10, -4 }, { 2754, 10, -4 }, { 26206, 10, -4 }, { 34646, 10, -4 }, { 26317, 10, -4 }, { -28446, 10, -4 }, { 946, 10, -3 }, { 18822, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 8, 10, 10, 12, 15, 16, 17 }, aid2 { 9, 11, 14, 12, 15, 16, 17, 18, 18 } } } } } }, 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 { 434, 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 4 }, { 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 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 '00000371C07330000000000000000000000000000001000000003C40 00000000000040B10000001E00100800000D28C1980430C882C00200880225D258008200002500 000888818844C80A203AC0D5B1846188649000D8C9C798C8F08E80000200000200000000040000 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 "6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline -4-carboxylic acid" }, { 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 "6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline -4-carboxylic acid" }, { 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 "6-carbamoyl-3a,4,5,9b-tetrahydro-3H-c yclopenta[c]quinoline-4-carboxylic acid" }, { 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 "6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline -4-carboxylic acid" }, { 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 "6-aminocarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quino line-4-carboxylic acid" }, { 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 "6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline -4-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H14N2O3/c15-13(17)10-6-2-4-8-7-3-1-5-9(7)12(14 (18)19)16-11(8)10/h1-4,6-7,9,12,16H,5H2,(H2,15,17)(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SFECPFRNSUQPBG-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 { 14, 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 "258.10044231" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H14N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "258.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C=CC2C1C(NC3=C2C=CC=C3C(=O)N)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C=CC2C1C(NC3=C2C=CC=C3C(=O)N)C(=O)O" }, { 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 { 924, 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 "258.10044231" } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }