PC-Compounds ::= { { id { id cid 1247873 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 24, 29, 8, 14, 16, 14, 39, 40, 21, 7, 8, 12, 13, 15, 30, 9, 10, 31, 32, 11, 33, 34, 12, 35, 36, 14, 21, 17, 18, 19, 20, 22, 37, 23, 38, 25, 41, 26, 42, 24, 43, 24, 44, 27, 45, 27, 46, 28, 47, 48, 49, 50, 51, 52 }, order { double, single, single, single, single, single, single, single, single, triple, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 15, bottom 13, below 30, parity counterclockwise, 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 }, conformers { { x { { 29176, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 5203, 10, -3 }, { 25124, 10, -4 }, { 33107, 10, -4 }, { 13891, 10, -4 }, { 17909, 10, -4 }, { 17909, 10, -4 }, { 13891, 10, -4 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 6935, 10, -3 }, { 63981, 10, -4 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 4046, 10, -3 }, { 4666, 10, -3 }, { 5286, 10, -3 }, { 58421, 10, -4 }, { 6069, 10, -3 }, { 52221, 10, -4 } }, y { { 17846, 10, -4 }, { 475, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -12847, 10, -4 }, { -7708, 10, -4 }, { 2708, 10, -4 }, { 7847, 10, -4 }, { 25, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 75, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { -525, 10, -2 }, { 525, 10, -2 }, { 106, 10, -2 }, { -17637, 10, -4 }, { -17544, 10, -4 }, { -6647, 10, -4 }, { -13545, 10, -4 }, { 8545, 10, -4 }, { 1647, 10, -4 }, { 194, 10, -2 }, { 194, 10, -2 }, { -94, 10, -2 }, { -187, 10, -2 }, { -244, 10, -2 }, { -244, 10, -2 }, { 356, 10, -2 }, { 356, 10, -2 }, { -406, 10, -2 }, { -406, 10, -2 }, { -525, 10, -2 }, { -587, 10, -2 }, { -525, 10, -2 }, { 47131, 10, -4 }, { 556, 10, -2 }, { 57869, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 15, 15, 16, 16, 17, 18, 19, 20, 22, 23, 25, 26 }, aid2 { 15, 17, 18, 19, 20, 22, 23, 25, 26, 24, 24, 27, 27 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 758, 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 5 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000000000000000003060 81000000000000814000001E00100000000D0C81980233C6834004009806A4524000A208002122 00088801066CC88CA632C4B19B84302864C013C8E96F98C9F08EA8000000000000005000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-1-(p-tolyl)-4,6,7,8 -tetrahydroquinoline-3-carbonitrile" }, { 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 "(4S)-2-amino-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5-oxo- 4,6,7,8-tetrahydroquinoline-3-carbonitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-2-amino-4-(4-methoxyphenyl)-1-(4-methylphenyl) -5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-2-amino-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5-oxo- 4,6,7,8-tetrahydroquinoline-3-carbonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-2-azanyl-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5-oxi danylidene-4,6,7,8-tetrahydroquinoline-3-carbonitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S)-2-amino-5-keto-4-(4-methoxyphenyl)-1-(p-tolyl)-4,6,7, 8-tetrahydroquinoline-3-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H23N3O2/c1-15-6-10-17(11-7-15)27-20-4-3-5-21(2 8)23(20)22(19(14-25)24(27)26)16-8-12-18(29-2)13-9-16/h6-13,22H,3-5,26H2,1-2H3/ t22-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "TWHOEKWQZJYNIR-QFIPXVFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.17902698" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H23N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)OC)C(=O)CCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)N2C3=C([C@H](C(=C2N)C#N)C4=CC=C(C=C4)OC)C(=O )CCC3" }, { 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 { 794, 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 "385.17902698" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }