PC-Compounds ::= { { id { id cid 5335570 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 20, 26, 20, 25, 7, 9, 29, 6, 7, 8, 11, 12, 13, 10, 15, 11, 16, 14, 17, 28, 20, 30, 31, 14, 32, 33, 18, 34, 21, 22, 19, 35, 19, 36, 37, 23, 38, 24, 39, 25, 40, 25, 41, 27, 42, 43, 44, 45, 46 }, order { single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 55254, 10, -4 }, { 46421, 10, -4 }, { 2, 10, 0 }, { 63624, 10, -4 }, { 72564, 10, -4 }, { 63624, 10, -4 }, { 72564, 10, -4 }, { 81224, 10, -4 }, { 54564, 10, -4 }, { 89884, 10, -4 }, { 54564, 10, -4 }, { 6374, 10, -3 }, { 81224, 10, -4 }, { 89884, 10, -4 }, { 81063, 10, -4 }, { 45923, 10, -4 }, { 98984, 10, -4 }, { 90044, 10, -4 }, { 99065, 10, -4 }, { 55138, 10, -4 }, { 37243, 10, -4 }, { 45961, 10, -4 }, { 28602, 10, -4 }, { 3732, 10, -3 }, { 28641, 10, -4 }, { 46652, 10, -4 }, { 46768, 10, -4 }, { 49206, 10, -4 }, { 63696, 10, -4 }, { 69833, 10, -4 }, { 65928, 10, -4 }, { 81224, 10, -4 }, { 95254, 10, -4 }, { 75659, 10, -4 }, { 104317, 10, -4 }, { 9002, 10, -3 }, { 104446, 10, -4 }, { 37219, 10, -4 }, { 51343, 10, -4 }, { 23221, 10, -4 }, { 37344, 10, -4 }, { 40559, 10, -4 }, { 44464, 10, -4 }, { 52967, 10, -4 }, { 46839, 10, -4 }, { 40568, 10, -4 } }, y { { 22844, 10, -4 }, { 7945, 10, -4 }, { -37943, 10, -4 }, { -22948, 10, -4 }, { -7601, 10, -4 }, { -2255, 10, -4 }, { -17601, 10, -4 }, { -2601, 10, -4 }, { -1781, 10, -3 }, { -7601, 10, -4 }, { -7393, 10, -4 }, { 7745, 10, -4 }, { -22601, 10, -4 }, { -17601, 10, -4 }, { 7814, 10, -4 }, { -22843, 10, -4 }, { -2533, 10, -4 }, { 13091, 10, -4 }, { 7883, 10, -4 }, { 12844, 10, -4 }, { -17876, 10, -4 }, { -32843, 10, -4 }, { -2291, 10, -3 }, { -37876, 10, -4 }, { -3291, 10, -3 }, { 27944, 10, -4 }, { 37943, 10, -4 }, { -4273, 10, -4 }, { -29148, 10, -4 }, { 6597, 10, -4 }, { 13546, 10, -4 }, { -28801, 10, -4 }, { -20701, 10, -4 }, { 10851, 10, -4 }, { -5695, 10, -4 }, { 19291, 10, -4 }, { 10962, 10, -4 }, { -11676, 10, -4 }, { -35922, 10, -4 }, { -1983, 10, -3 }, { -44076, 10, -4 }, { 29091, 10, -4 }, { 22142, 10, -4 }, { 37871, 10, -4 }, { 44142, 10, -4 }, { 38015, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 8, 8, 10, 10, 13, 15, 17, 18 }, aid2 { 7, 8, 13, 10, 15, 14, 17, 14, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 725, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07A30000000000000000000000000000000000000003060 81000000000000C15000001E00100000000C0CA1980232C8C2C004008802A4D248008200002102 000888010064C8082032C0919186200864D000C8C98798D9F39E88000240001200001000048000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 2-[3-(4-oxocyclohexa-2,5-dien-1-ylidene)-4H-benzo[f]quinolin-1-yl]acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(4-oxo-1-cyclohexa-2,5-dienylidene)-4H-benzo[f]quinol in-1-yl]acetic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 2-[3-(4-oxocyclohexa-2,5-dien-1-ylidene)-4H-benzo[f]quinolin-1-yl]acet ate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 2-[3-(4-oxocyclohexa-2,5-dien-1-ylidene)-4H-benzo[f]quinolin-1-yl]acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 2-[3-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-4H-benzo[f]quinolin-1-yl]e thanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(4-ketocyclohexa-2,5-dien-1-ylidene)-4H-benzo[f]quino lin-1-yl]acetic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H19NO3/c1-2-27-22(26)14-17-13-21(16-7-10-18(25 )11-8-16)24-20-12-9-15-5-3-4-6-19(15)23(17)20/h3-13,24H,2,14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FRTQPWFSHJBCLR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 39, 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 "357.13649347" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H19NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "357.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)CC1=CC(=C2C=CC(=O)C=C2)NC3=C1C4=CC=CC=C4C=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)CC1=CC(=C2C=CC(=O)C=C2)NC3=C1C4=CC=CC=C4C=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 554, 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 "357.13649347" } }, count { heavy-atom 27, 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 1, tautomers -1 } } }