PC-Compounds ::= { { id { id cid 44825349 }, 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 }, element { s, o, o, o, 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, 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, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 29, 29, 30 }, aid2 { 20, 30, 16, 24, 16, 28, 10, 14, 21, 28, 51, 8, 9, 31, 32, 10, 12, 11, 33, 34, 11, 15, 13, 16, 14, 17, 18, 20, 35, 22, 36, 23, 37, 21, 25, 26, 38, 27, 39, 40, 23, 41, 42, 28, 43, 44, 45, 46, 47, 48, 49, 50, 29, 52, 30, 53, 54 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 11, ltop 9, lbottom 10, right 15, rtop 35, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { 63307, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 64783, 10, -4 }, { 55321, 10, -4 }, { 70619, 10, -4 }, { 55321, 10, -4 }, { 64783, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 67889, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 61211, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 51264, 10, -4 }, { 63981, 10, -4 }, { 47212, 10, -4 }, { 54655, 10, -4 }, { 70157, 10, -4 }, { 62272, 10, -4 }, { 75228, 10, -4 }, { 75228, 10, -4 }, { 73956, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 7801, 10, -3 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 84401, 10, -4 }, { 86671, 10, -4 }, { 78201, 10, -4 }, { 67081, 10, -4 }, { 58612, 10, -4 }, { 60881, 10, -4 }, { 58612, 10, -4 }, { 48155, 10, -4 }, { 4115, 10, -3 }, { 54018, 10, -4 } }, y { { -49879, 10, -4 }, { 9894, 10, -4 }, { 9894, 10, -4 }, { 19894, 10, -4 }, { -25106, 10, -4 }, { 34894, 10, -4 }, { -7058, 10, -4 }, { -10106, 10, -4 }, { -15106, 10, -4 }, { -20106, 10, -4 }, { -23153, 10, -4 }, { -5106, 10, -4 }, { -10106, 10, -4 }, { -20106, 10, -4 }, { -32658, 10, -4 }, { 4894, 10, -4 }, { -4759, 10, -4 }, { -25452, 10, -4 }, { 49894, 10, -4 }, { -40101, 10, -4 }, { 39894, 10, -4 }, { -9898, 10, -4 }, { -20314, 10, -4 }, { 19894, 10, -4 }, { 54894, 10, -4 }, { 54894, 10, -4 }, { -39073, 10, -4 }, { 24894, 10, -4 }, { -48216, 10, -4 }, { -54894, 10, -4 }, { -3966, 10, -4 }, { -1389, 10, -4 }, { -19253, 10, -4 }, { -10958, 10, -4 }, { -33937, 10, -4 }, { 144, 10, -3 }, { -31652, 10, -4 }, { 46794, 10, -4 }, { 34068, 10, -4 }, { 40971, 10, -4 }, { -6777, 10, -4 }, { -23435, 10, -4 }, { 2572, 10, -3 }, { 18818, 10, -4 }, { 49525, 10, -4 }, { 57994, 10, -4 }, { 60264, 10, -4 }, { 60264, 10, -4 }, { 57994, 10, -4 }, { 49525, 10, -4 }, { 37994, 10, -4 }, { -33709, 10, -4 }, { -49515, 10, -4 }, { -61061, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 8, 8, 12, 13, 13, 14, 17, 18, 20, 22, 27, 29 }, aid2 { 20, 30, 10, 14, 10, 12, 13, 14, 17, 18, 22, 23, 27, 23, 29, 30 } } } } } }, 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 { 665, 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 5 }, { 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 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 '00000371E07B30004000000000000000000000000001A20000003C40 00000000000058B1FC00001E04100000000D08E5DE06B2C9F2C81408AC0325F25C028380A0250A 304898B9786CD80A26F2E0B59D87310864D601F8E907BCC8E08E80000000000200000000000000 040000000001000000'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 "[2-(isobutylamino)-2-oxo-ethyl] (3Z)-3-(2-thienylmethylene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate" }, { 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 "(3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b] quinoline-9-carboxylic acid [2-(2-methylpropylamino)-2-oxoethyl] 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 "[2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9- carboxylate" }, { 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 "[2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxy late" }, { 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 "[2-(2-methylpropylamino)-2-oxidanylidene-ethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxy late" }, { 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 "(3Z)-3-(2-thenylidene)-1,2-dihydrocyclopenta[b]quinoline-9 -carboxylic acid [2-(isobutylamino)-2-keto-ethyl] 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/C24H24N2O3S/c1-15(2)13-25-21(27)14-29-24(28)22-18 -7-3-4-8-20(18)26-23-16(9-10-19(22)23)12-17-6-5-11-30-17/h3-8,11-12,15H,9-10,1 3-14H2,1-2H3,(H,25,27)/b16-12-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZPXDLVQNDXZTEY-VBKFSLOCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 47, 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 "420.15076381" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H24N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "420.5" }, { 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)CNC(=O)COC(=O)C1=C2CCC(=CC3=CC=CS3)C2=NC4=CC=CC=C41" }, { 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)CNC(=O)COC(=O)C1=C2CC/C(=C/C3=CC=CS3)/C2=NC4=CC=CC=C41" }, { 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 { 965, 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 "420.15076381" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }