PC-Compounds ::= { { id { id cid 16759321 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 18, 18, 19, 19, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 17, 24, 17, 20, 25, 21, 26, 20, 21, 11, 12, 17, 9, 10, 11, 27, 10, 28, 29, 30, 31, 13, 14, 16, 32, 15, 33, 15, 18, 19, 20, 21, 34, 22, 35, 23, 36, 23, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 14, bottom 16, below 32, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 72641, 10, -4 }, { 7041, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 65169, 10, -4 }, { 2934, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 73981, 10, -4 }, { 68981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 2934, 10, -3 }, { 65586, 10, -4 }, { 75058, 10, -4 }, { 79807, 10, -4 }, { 7373, 10, -3 }, { 64231, 10, -4 }, { 5203, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 78201, 10, -4 }, { 86671, 10, -4 }, { 84401, 10, -4 }, { 60881, 10, -4 }, { 6935, 10, -3 }, { 67081, 10, -4 }, { 2624, 10, -3 }, { 2397, 10, -3 }, { 3244, 10, -3 } }, y { { 567, 10, -3 }, { -699, 10, -3 }, { -2433, 10, -3 }, { -2433, 10, -3 }, { -16067, 10, -4 }, { -933, 10, -3 }, { 567, 10, -3 }, { 2067, 10, -3 }, { 2067, 10, -3 }, { 2933, 10, -3 }, { 1567, 10, -3 }, { 67, 10, -3 }, { 2067, 10, -3 }, { 567, 10, -3 }, { 1567, 10, -3 }, { -933, 10, -3 }, { 67, 10, -3 }, { 323, 10, -4 }, { 21016, 10, -4 }, { -1433, 10, -3 }, { -1433, 10, -3 }, { 5462, 10, -4 }, { 15878, 10, -4 }, { 67, 10, -3 }, { -2933, 10, -3 }, { -2933, 10, -3 }, { 14681, 10, -4 }, { 14564, 10, -4 }, { 2279, 10, -3 }, { 33315, 10, -4 }, { 33315, 10, -4 }, { -243, 10, -3 }, { 2687, 10, -3 }, { -1553, 10, -3 }, { -5876, 10, -4 }, { 27216, 10, -4 }, { 2341, 10, -4 }, { 18999, 10, -4 }, { -4699, 10, -4 }, { -243, 10, -3 }, { 6039, 10, -4 }, { -347, 10, -2 }, { -3243, 10, -3 }, { -23961, 10, -4 }, { -23961, 10, -4 }, { -3243, 10, -3 }, { -347, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 14, 14, 15, 18, 19, 22 }, aid2 { 16, 15, 18, 19, 22, 23, 23 } } } } } }, 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 { 595, 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 0 }, { 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 7 }, { 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 '00000371E07A38000000000000000000000018000000000000003040 00000000000000810000001E00000000000D28C19806320883000400880224D258008200002002 0008880108048808203E88911184200867A60088880798C8F08E80000000001000000000000000 200000000000000000'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 "dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate" }, { 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 "2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)pro panedioic acid dimethyl ester" }, { 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 "dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate" }, { 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 "dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate" }, { 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 "dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate" }, { 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 "2-(2-carbomethoxy-3-cyclopropyl-1H-isoquinolin-1-yl)maloni c acid dimethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H21NO6/c1-24-17(21)15(18(22)25-2)16-13-7-5-4-6 -12(13)10-14(11-8-9-11)20(16)19(23)26-3/h4-7,10-11,15-16H,8-9H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XTHMLNOEULKFJN-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 { 23, 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 "359.13688739" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H21NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C(C1C2=CC=CC=C2C=C(N1C(=O)OC)C3CC3)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C(C1C2=CC=CC=C2C=C(N1C(=O)OC)C3CC3)C(=O)OC" }, { 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 { 821, 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 "359.13688739" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }