PC-Compounds ::= { { id { id cid 42917291 }, 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 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 12, 26, 56, 11, 16, 5, 16, 39, 18, 40, 7, 8, 13, 14, 11, 28, 29, 12, 30, 31, 10, 11, 12, 15, 17, 32, 33, 34, 35, 36, 37, 38, 16, 18, 19, 20, 21, 22, 41, 23, 42, 43, 44, 45, 24, 46, 24, 47, 25, 48, 49, 50, 27, 51, 52, 53, 54, 55 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 9, top 15, bottom 17, below 32, 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 }, conformers { { x { { 25376, 10, -4 }, { 4517, 10, -3 }, { 4286, 10, -3 }, { 60983, 10, -4 }, { 66819, 10, -4 }, { 162, 10, -2 }, { 2526, 10, -3 }, { 162, 10, -2 }, { 342, 10, -2 }, { 4286, 10, -3 }, { 342, 10, -2 }, { 2526, 10, -3 }, { 62, 10, -2 }, { 11233, 10, -4 }, { 5152, 10, -3 }, { 5152, 10, -3 }, { 4286, 10, -3 }, { 60983, 10, -4 }, { 342, 10, -2 }, { 5152, 10, -3 }, { 64089, 10, -4 }, { 342, 10, -2 }, { 5152, 10, -3 }, { 4286, 10, -3 }, { 4286, 10, -3 }, { 36509, 10, -4 }, { 27849, 10, -4 }, { 21324, 10, -4 }, { 29306, 10, -4 }, { 14109, 10, -4 }, { 10091, 10, -4 }, { 4823, 10, -3 }, { 6176, 10, -4 }, { 0, 10, 0 }, { 6224, 10, -4 }, { 5852, 10, -4 }, { 8154, 10, -4 }, { 16615, 10, -4 }, { 62909, 10, -4 }, { 73019, 10, -4 }, { 28831, 10, -4 }, { 5689, 10, -3 }, { 69982, 10, -4 }, { 66015, 10, -4 }, { 58196, 10, -4 }, { 28831, 10, -4 }, { 5689, 10, -3 }, { 4906, 10, -3 }, { 4286, 10, -3 }, { 3666, 10, -3 }, { 32524, 10, -4 }, { 40495, 10, -4 }, { 30949, 10, -4 }, { 2248, 10, -3 }, { 24749, 10, -4 }, { 50539, 10, -4 } }, y { { 74861, 10, -4 }, { 9749, 10, -4 }, { 44515, 10, -4 }, { 46468, 10, -4 }, { 54515, 10, -4 }, { 49307, 10, -4 }, { 44168, 10, -4 }, { 59723, 10, -4 }, { 59515, 10, -4 }, { 64515, 10, -4 }, { 49515, 10, -4 }, { 64862, 10, -4 }, { 49268, 10, -4 }, { 40627, 10, -4 }, { 59515, 10, -4 }, { 49515, 10, -4 }, { 74515, 10, -4 }, { 62562, 10, -4 }, { 79515, 10, -4 }, { 79515, 10, -4 }, { 72068, 10, -4 }, { 89515, 10, -4 }, { 89515, 10, -4 }, { 94515, 10, -4 }, { 104515, 10, -4 }, { 4749, 10, -4 }, { 9749, 10, -4 }, { 39378, 10, -4 }, { 3947, 10, -3 }, { 6556, 10, -3 }, { 58662, 10, -4 }, { 67615, 10, -4 }, { 55468, 10, -4 }, { 49244, 10, -4 }, { 43068, 10, -4 }, { 43707, 10, -4 }, { 35246, 10, -4 }, { 37548, 10, -4 }, { 40574, 10, -4 }, { 54515, 10, -4 }, { 76415, 10, -4 }, { 76415, 10, -4 }, { 70141, 10, -4 }, { 77961, 10, -4 }, { 73994, 10, -4 }, { 92615, 10, -4 }, { 92615, 10, -4 }, { 104515, 10, -4 }, { 110715, 10, -4 }, { 104515, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 15119, 10, -4 }, { 1285, 10, -3 }, { 438, 10, -3 }, { 6649, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 17, 17, 19, 20, 22, 23 }, aid2 { 17, 19, 20, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 678, 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 4 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000000001000000003040 80000000000040810000001E00180800000F0CA19802330082620200A802A67264008200012000 0218A8012000D80830328091108020002090000889471889C08FC0000000000000008000000000 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 "ethanol;3,7,7-trimethyl-4-(p-tolyl)-2,4,6,8-tetrahydro-1H- pyrazolo[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 "ethanol;3,7,7-trimethyl-4-(4-methylphenyl)-2,4,6,8-tetrahy dro-1H-pyrazolo[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 "ethanol;3,7,7-trimethyl-4-(4-methylphenyl)-2,4,6,8-tetrahy dro-1H-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 "ethanol;3,7,7-trimethyl-4-(4-methylphenyl)-2,4,6,8-tetrahy dro-1H-pyrazolo[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 "ethanol;3,7,7-trimethyl-4-(4-methylphenyl)-2,4,6,8-tetrahy dro-1H-pyrazolo[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 "ethanol;3,7,7-trimethyl-4-(p-tolyl)-2,4,6,8-tetrahydro-1H- pyrazolo[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/C20H23N3O.C2H6O/c1-11-5-7-13(8-6-11)17-16-12(2)22 -23-19(16)21-14-9-20(3,4)10-15(24)18(14)17;1-2-3/h5-8,17H,9-10H2,1-4H3,(H2,21, 22,23);3H,2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LSLQTZXTQARCLT-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.22597718" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H29N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCO.CC1=CC=C(C=C1)C2C3=C(NNC3=NC4=C2C(=O)CC(C4)(C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCO.CC1=CC=C(C=C1)C2C3=C(NNC3=NC4=C2C(=O)CC(C4)(C)C)C" }, { 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 { 737, 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 "367.22597718" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }