PC-Compounds ::= { { id { id cid 5523858 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 10, 15, 4, 15, 35, 17, 36, 6, 7, 13, 14, 10, 24, 25, 11, 26, 27, 9, 10, 11, 12, 16, 28, 15, 17, 29, 30, 31, 32, 33, 34, 18, 19, 20, 21, 37, 22, 38, 39, 40, 41, 23, 42, 23, 43, 44 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 16, bottom 12, below 28, 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 }, conformers { { x { { 39176, 10, -4 }, { 5666, 10, -3 }, { 74783, 10, -4 }, { 80619, 10, -4 }, { 3, 10, 0 }, { 39061, 10, -4 }, { 3, 10, 0 }, { 48, 10, -1 }, { 5666, 10, -3 }, { 48, 10, -1 }, { 39061, 10, -4 }, { 6532, 10, -3 }, { 2, 10, 0 }, { 25033, 10, -4 }, { 6532, 10, -3 }, { 5666, 10, -3 }, { 74783, 10, -4 }, { 6532, 10, -3 }, { 48, 10, -1 }, { 77889, 10, -4 }, { 6532, 10, -3 }, { 48, 10, -1 }, { 5666, 10, -3 }, { 35124, 10, -4 }, { 43107, 10, -4 }, { 27909, 10, -4 }, { 23891, 10, -4 }, { 51291, 10, -4 }, { 19976, 10, -4 }, { 138, 10, -2 }, { 20024, 10, -4 }, { 19652, 10, -4 }, { 21954, 10, -4 }, { 30415, 10, -4 }, { 76709, 10, -4 }, { 86819, 10, -4 }, { 7069, 10, -3 }, { 42631, 10, -4 }, { 83783, 10, -4 }, { 79815, 10, -4 }, { 71996, 10, -4 }, { 7069, 10, -3 }, { 42631, 10, -4 }, { 5666, 10, -3 } }, y { { 7316, 10, -4 }, { -2303, 10, -3 }, { -21077, 10, -4 }, { -1303, 10, -3 }, { -18238, 10, -4 }, { -23376, 10, -4 }, { -7822, 10, -4 }, { -803, 10, -3 }, { -303, 10, -3 }, { -1803, 10, -3 }, { -2683, 10, -4 }, { -803, 10, -3 }, { -18276, 10, -4 }, { -26917, 10, -4 }, { -1803, 10, -3 }, { 697, 10, -3 }, { -4982, 10, -4 }, { 1197, 10, -3 }, { 1197, 10, -3 }, { 4523, 10, -4 }, { 2197, 10, -3 }, { 2197, 10, -3 }, { 2697, 10, -3 }, { -28166, 10, -4 }, { -28074, 10, -4 }, { -1985, 10, -4 }, { -8882, 10, -4 }, { 7, 10, -3 }, { -12076, 10, -4 }, { -183, 10, -2 }, { -24476, 10, -4 }, { -23838, 10, -4 }, { -32299, 10, -4 }, { -29997, 10, -4 }, { -2697, 10, -3 }, { -1303, 10, -3 }, { 887, 10, -3 }, { 887, 10, -3 }, { 2597, 10, -4 }, { 10416, 10, -4 }, { 6449, 10, -4 }, { 2507, 10, -3 }, { 2507, 10, -3 }, { 3317, 10, -3 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 16, 16, 18, 19, 21, 22 }, aid2 { 16, 18, 19, 21, 22, 23, 23 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 648, 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 3 }, { 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 2 }, { 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 1 }, { 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 '00000371E07B20000000000000000000000000000001000000003040 80000000000040810000001E00180000000F0C819800330082620000A802A67264008200012000 0218A8012000D80820328091108020002090000889471889C08F80000000000000000000000000 000000000000000000'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 "(4S)-3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1H-pyrazo lo[3,4-b]quinolin-5-one" }, { 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 "(4S)-3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1H-pyrazo lo[3,4-b]quinolin-5-one" }, { 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 "(4S)-3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1< I>H-pyrazolo[3,4-b]quinolin-5-one" }, { 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 "(4S)-3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1H-pyrazo lo[3,4-b]quinolin-5-one" }, { 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 "(4S)-3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1H-pyrazo lo[3,4-b]quinolin-5-one" }, { 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 "(4S)-3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1H-pyrazo lo[3,4-b]quinolin-5-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H21N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18 (15)22-21-11)9-19(2,3)10-14(17)23/h4-8,16H,9-10H2,1-3H3,(H2,20,21,22)/t16-/m0/ s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FFFWFAUFYUNHEL-INIZCTEOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 27, 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 "307.168462302" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H21N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(C3=C(CC(CC3=O)(C)C)N=C2NN1)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2[C@@H](C3=C(CC(CC3=O)(C)C)N=C2NN1)C4=CC=CC=C4" }, { 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 { 535, 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 "307.168462302" } }, count { heavy-atom 23, 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 } } }