PC-Compound ::= { id { id cid 4141733 }, 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, 55, 56, 57, 58, 59 }, element { br, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 26, 12, 19, 31, 19, 25, 32, 27, 54, 10, 17, 40, 9, 10, 12, 34, 14, 16, 35, 15, 13, 15, 18, 36, 13, 37, 38, 17, 19, 39, 20, 22, 21, 23, 24, 25, 41, 42, 43, 44, 26, 45, 28, 46, 29, 47, 27, 27, 30, 48, 30, 49, 50, 51, 52, 53, 33, 55, 56, 57, 58, 59 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 34, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 16, below 35, parity any, type tetrahedral }, tetrahedral { center 11, above 13, top 15, bottom 18, below 36, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 71962, 10, -4 }, { 72125, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 81301, 10, -4 }, { 72241, 10, -4 }, { 81301, 10, -4 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 89942, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 98622, 10, -4 }, { 89904, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 107263, 10, -4 }, { 98545, 10, -4 }, { 107224, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63254, 10, -4 }, { 49272, 10, -4 }, { 86677, 10, -4 }, { 83392, 10, -4 }, { 8741, 10, -3 }, { 72169, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 68671, 10, -4 }, { 98646, 10, -4 }, { 84522, 10, -4 }, { 112644, 10, -4 }, { 98521, 10, -4 }, { 112581, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 6001, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 } }, y { { -25137, 10, -4 }, { -5483, 10, -4 }, { 9863, 10, -4 }, { -5137, 10, -4 }, { -25137, 10, -4 }, { -35137, 10, -4 }, { 24863, 10, -4 }, { 9863, 10, -4 }, { 4863, 10, -4 }, { 19863, 10, -4 }, { 20071, 10, -4 }, { 4516, 10, -4 }, { 9654, 10, -4 }, { 9863, 10, -4 }, { 25209, 10, -4 }, { -5137, 10, -4 }, { 19863, 10, -4 }, { 25104, 10, -4 }, { 4863, 10, -4 }, { -10137, 10, -4 }, { 24863, 10, -4 }, { -10137, 10, -4 }, { 20138, 10, -4 }, { 35104, 10, -4 }, { -20137, 10, -4 }, { -20137, 10, -4 }, { -25137, 10, -4 }, { 25171, 10, -4 }, { 40137, 10, -4 }, { 35171, 10, -4 }, { 4863, 10, -4 }, { -35137, 10, -4 }, { -40137, 10, -4 }, { 3663, 10, -4 }, { 1763, 10, -4 }, { 16981, 10, -4 }, { 3818, 10, -4 }, { 10715, 10, -4 }, { 31409, 10, -4 }, { 31063, 10, -4 }, { -7037, 10, -4 }, { 30232, 10, -4 }, { 27963, 10, -4 }, { 19493, 10, -4 }, { -7037, 10, -4 }, { 13938, 10, -4 }, { 38183, 10, -4 }, { 22092, 10, -4 }, { 46337, 10, -4 }, { 38292, 10, -4 }, { 10232, 10, -4 }, { 1763, 10, -4 }, { -507, 10, -4 }, { -38237, 10, -4 }, { -40964, 10, -4 }, { -34061, 10, -4 }, { -34768, 10, -4 }, { -43237, 10, -4 }, { -45507, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 11, 16, 16, 18, 18, 20, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 12, 16, 18, 20, 22, 23, 24, 25, 26, 28, 29, 27, 27, 30, 30 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 818, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07A3800001000000000000000000000000000000000306081 000000000000814000001E0050080001AD0CA19802320E82C006008802A4D24800020800202204 0888010688E80D263A86B11A867823A4D0118BBB5798DFF2AEA000011080004400400002210000 8800000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "methyl 4-(3-bromo-5-ethoxy-4-hydroxy-phenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrah ydro-1H-quinoline-3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl -4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahy dro-1H-quinoline-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "methyl 4-(3-bromanyl-5-ethoxy-4-oxidanyl-phenyl)-2-methyl-5-oxidanylidene-7-phenyl-4 ,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(3-bromo-5-ethoxy-4-hydroxy-phenyl)-5-keto-2-methyl-7-phen yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C26H26BrNO5/c1-4-33-21-13-17(10-18(27)25(21)30)23-2 2(26(31)32-3)14(2)28-19-11-16(12-20(29)24(19)23)15-8-6-5-7-9-15/h5-11,13,16,23 -24,28,30H,4,12H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "ZSXUCZIFSDICKU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 511099435, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C26H26BrNO5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 51239234, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC1=C(C(=CC(=C1)C2C3C(=O)CC(C=C3NC(=C2C(=O)OC)C)C4=CC=CC=C 4)Br)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC1=C(C(=CC(=C1)C2C3C(=O)CC(C=C3NC(=C2C(=O)OC)C)C4=CC=CC=C 4)Br)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 849, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 511099435, 10, -6 } } }, count { heavy-atom 33, 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 54 } }