PC-Compound ::= { id { id cid 18552652 }, 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 { 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, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 11, 21, 30, 18, 6, 8, 11, 16, 18, 41, 7, 31, 32, 9, 33, 34, 10, 35, 36, 10, 12, 13, 16, 14, 37, 15, 38, 15, 39, 40, 17, 21, 42, 19, 22, 24, 22, 23, 26, 28, 43, 25, 27, 25, 44, 45, 46, 47, 48, 49, 50, 51, 29, 52, 30, 53, 54 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 5, lbottom 11, right 17, rtop 21, rbottom 42, parity same, 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 { { 71962, 10, -4 }, { 45506, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 106882, 10, -4 }, { 106882, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 53596, 10, -4 }, { 43814, 10, -4 }, { 38814, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 10681, 10, -3 }, { 10681, 10, -3 }, { 1213, 10, -2 }, { 1213, 10, -2 }, { 49272, 10, -4 }, { 68671, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 58203, 10, -4 }, { 41292, 10, -4 }, { 32648, 10, -4 } }, y { { -11012, 10, -4 }, { 14921, 10, -4 }, { -16012, 10, -4 }, { 3988, 10, -4 }, { -1012, 10, -4 }, { 13988, 10, -4 }, { 18988, 10, -4 }, { -1012, 10, -4 }, { 13988, 10, -4 }, { 3988, 10, -4 }, { -1012, 10, -4 }, { 19334, 10, -4 }, { -1359, 10, -4 }, { 14196, 10, -4 }, { 378, 10, -3 }, { 3988, 10, -4 }, { 13988, 10, -4 }, { -11012, 10, -4 }, { -16012, 10, -4 }, { -16012, 10, -4 }, { 18988, 10, -4 }, { -11012, 10, -4 }, { -26012, 10, -4 }, { -26012, 10, -4 }, { -31012, 10, -4 }, { -11012, 10, -4 }, { -31012, 10, -4 }, { 28933, 10, -4 }, { 31012, 10, -4 }, { 22352, 10, -4 }, { 19814, 10, -4 }, { 12911, 10, -4 }, { 23737, 10, -4 }, { 23737, 10, -4 }, { -5762, 10, -4 }, { -5762, 10, -4 }, { 25534, 10, -4 }, { -7558, 10, -4 }, { 17317, 10, -4 }, { 659, 10, -4 }, { 2088, 10, -4 }, { 17088, 10, -4 }, { -4812, 10, -4 }, { -29112, 10, -4 }, { -37212, 10, -4 }, { -5643, 10, -4 }, { -7912, 10, -4 }, { -16382, 10, -4 }, { -25643, 10, -4 }, { -34112, 10, -4 }, { -36382, 10, -4 }, { 33082, 10, -4 }, { 36676, 10, -4 }, { 21704, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 10, 12, 13, 14, 19, 19, 20, 20, 21, 23, 24, 28, 29 }, aid2 { 21, 30, 10, 12, 13, 14, 15, 15, 22, 24, 22, 23, 28, 25, 25, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 661, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B30000000000000000000000000000001200000003C6080 000000000000B1D000001E00100000000C0CE19806320483C004408802AD52D000820800242200 0888018E0CC80C663284B53B963928E4C61188A9C79888C08EC000020000100000800004000020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(Z)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-furyl )vinyl]-3,4-dimethyl-benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-furanyl)-3-o xoprop-1-en-2-yl]-3,4-dimethylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3- oxoprop-1-en-2-yl]-3,4-dimethylbenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3- oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(Z)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-furyl )vinyl]-3,4-dimethyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C25H24N2O3/c1-17-9-10-20(14-18(17)2)24(28)26-23(15- 22-8-5-13-30-22)25(29)27-12-11-19-6-3-4-7-21(19)16-27/h3-10,13-15H,11-12,16H2, 1-2H3,(H,26,28)/b23-15-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "OHBFSWJGPHAWEI-HAHDFKILSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 400178693, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C25H24N2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 40046966, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)N3CCC4=CC=CC=C4C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)N3CCC4=CC=CC=C4C3 )C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 626, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 400178693, 10, -6 } } }, 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 5 } }