PC-Compounds ::= { { id { id cid 69962672 }, 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 }, element { o, o, o, n, 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 }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 22, 7, 7, 8, 13, 37, 17, 20, 43, 17, 22, 23, 9, 10, 30, 11, 31, 32, 12, 33, 34, 14, 35, 36, 15, 16, 15, 38, 39, 17, 40, 41, 42, 18, 19, 24, 44, 25, 45, 21, 23, 22, 27, 28, 26, 46, 26, 47, 49, 29, 48, 29, 50, 51 }, order { double, single, double, single, single, single, single, 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, single, double, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 30, 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 }, conformers { { x { { 4666, 10, -3 }, { 20574, 10, -4 }, { 37894, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29176, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 55321, 10, -4 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 133263, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 84592, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 94637, 10, -4 }, { 102607, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 84592, 10, -4 }, { 102607, 10, -4 }, { 94637, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 112651, 10, -4 }, { 4666, 10, -3 }, { 110573, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 138632, 10, -4 }, { 29132, 10, -4 }, { 138632, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 22723, 10, -4 }, { -22723, 10, -4 }, { -22523, 10, -4 }, { 7723, 10, -4 }, { -7277, 10, -4 }, { 7723, 10, -4 }, { -17623, 10, -4 }, { -2277, 10, -4 }, { -7277, 10, -4 }, { -7277, 10, -4 }, { -2277, 10, -4 }, { -2277, 10, -4 }, { 12723, 10, -4 }, { -7277, 10, -4 }, { 7723, 10, -4 }, { -7277, 10, -4 }, { -2277, 10, -4 }, { -17277, 10, -4 }, { -2277, 10, -4 }, { -2277, 10, -4 }, { 7723, 10, -4 }, { 12723, 10, -4 }, { -7624, 10, -4 }, { -22277, 10, -4 }, { -7277, 10, -4 }, { -17277, 10, -4 }, { 1307, 10, -3 }, { -2485, 10, -4 }, { 7931, 10, -4 }, { 823, 10, -4 }, { -12027, 10, -4 }, { -12027, 10, -4 }, { -12027, 10, -4 }, { -12027, 10, -4 }, { 2472, 10, -4 }, { 2472, 10, -4 }, { 10823, 10, -4 }, { 17472, 10, -4 }, { 17472, 10, -4 }, { -12027, 10, -4 }, { -12027, 10, -4 }, { 10823, 10, -4 }, { -13477, 10, -4 }, { -20377, 10, -4 }, { 3923, 10, -4 }, { -28477, 10, -4 }, { -4177, 10, -4 }, { 19269, 10, -4 }, { -20377, 10, -4 }, { -5606, 10, -4 }, { 11052, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 16, 16, 18, 19, 20, 20, 21, 21, 23, 24, 25, 27, 28 }, aid2 { 17, 20, 17, 22, 9, 18, 19, 24, 25, 21, 23, 22, 27, 28, 26, 26, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 678, 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 2 }, { 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 5 }, { 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 '00000371E07BB0000000000000000000000000000000000000003060 81000000000000814000001E00140000000C28C1980431C082D04000A902277277008200012502 002988813874CA08603AC0DD91942188609080C8C9C71C88C08E00000040000200200000008000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-nitro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)prop yl]-1H-quinazolin-4-one" }, { 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 "8-nitro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)prop yl]-1H-quinazolin-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-nitro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)prop yl]-1H-quinazolin-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-nitro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)prop yl]-1H-quinazolin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-nitro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)prop yl]-1H-quinazolin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-nitro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)prop yl]-1H-quinazolin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H22N4O3/c27-22-18-9-5-10-19(26(28)29)21(18)24- 20(25-22)11-4-8-17-14-16(12-13-23-17)15-6-2-1-3-7-15/h1-3,5-7,9-10,12,17,23H,4 ,8,11,13-14H2,(H,24,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GXRQTXNSPRSTLC-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 { 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 "390.16919058" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H22N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C=C(CC(N1)CCCC2=NC(=O)C3=C(N2)C(=CC=C3)[N+](=O)[O-])C4=C C=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C=C(CC(N1)CCCC2=NC(=O)C3=C(N2)C(=CC=C3)[N+](=O)[O-])C4=C C=CC=C4" }, { 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 { 993, 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 "390.16919058" } }, count { heavy-atom 29, 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 1, tautomers -1 } } }