PC-Compounds ::= { { id { id cid 57617827 }, 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 }, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 17, 18, 9, 10, 12, 13, 17, 18, 18, 23, 48, 7, 8, 11, 29, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 14, 38, 39, 13, 40, 41, 42, 43, 15, 16, 19, 44, 20, 45, 22, 21, 46, 21, 47, 24, 23, 25, 26, 50, 51, 52, 27, 49, 28, 53, 28, 54, 55 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 115942, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 133263, 10, -4 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 141923, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 75196, 10, -4 }, { 79181, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 103297, 10, -4 }, { 111267, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 124603, 10, -4 }, { 110573, 10, -4 }, { 138632, 10, -4 }, { 124603, 10, -4 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 145023, 10, -4 }, { 147292, 10, -4 }, { 138823, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -156, 10, -2 }, { 144, 10, -2 }, { -56, 10, -2 }, { -6, 10, -2 }, { 144, 10, -2 }, { -156, 10, -2 }, { -206, 10, -2 }, { -56, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { -206, 10, -2 }, { -6, 10, -2 }, { -56, 10, -2 }, { -156, 10, -2 }, { -206, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { 94, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { -56, 10, -2 }, { -6, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { -5947, 10, -4 }, { 14747, 10, -4 }, { -808, 10, -4 }, { 9608, 10, -4 }, { -218, 10, -2 }, { -25349, 10, -4 }, { -25349, 10, -4 }, { -6677, 10, -4 }, { 226, 10, -4 }, { -14523, 10, -4 }, { -21426, 10, -4 }, { 4149, 10, -4 }, { 4149, 10, -4 }, { -25349, 10, -4 }, { -25349, 10, -4 }, { 4149, 10, -4 }, { 4149, 10, -4 }, { -1035, 10, -3 }, { -1035, 10, -3 }, { -268, 10, -2 }, { -25, 10, -2 }, { -187, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { -12146, 10, -4 }, { -5969, 10, -4 }, { 25, 10, -2 }, { 4769, 10, -4 }, { 20946, 10, -4 }, { -3929, 10, -4 }, { 12729, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 14, 14, 15, 16, 17, 19, 20, 22, 22, 23, 25, 26, 27 }, aid2 { 17, 18, 18, 23, 15, 16, 19, 20, 22, 21, 21, 23, 25, 26, 27, 28, 28 } } } } } }, 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 { 55, 10, 1 } }, { 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 3 }, { 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 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 '00000371E07B30000000000000000000000000000000000000003C78 81000000000000B14000001E00100000000D08C1980433C083C000008802255250008200002502 000888010864C888603AC0D591942188689722C8C9E71888C08E40000000000200008000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-[4-(p-tolylmethyl)-1-piperidyl]ethyl]-1H-quinazoline- 2,4-dione" }, { 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 "3-[2-[4-[(4-methylphenyl)methyl]-1-piperidinyl]ethyl]-1H-q uinazoline-2,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-1 H-quinazoline-2,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-1H-q uinazoline-2,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-1H-q uinazoline-2,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-[4-(4-methylbenzyl)piperidino]ethyl]-1H-quinazoline-2 ,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H27N3O2/c1-17-6-8-18(9-7-17)16-19-10-12-25(13- 11-19)14-15-26-22(27)20-4-2-3-5-21(20)24-23(26)28/h2-9,19H,10-16H2,1H3,(H,24,2 8)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UDLFHZXXQDRMBY-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 { 37, 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 "377.21032711" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H27N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "377.5" }, { 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)CC2CCN(CC2)CCN3C(=O)C4=CC=CC=C4NC3=O" }, { 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)CC2CCN(CC2)CCN3C(=O)C4=CC=CC=C4NC3=O" }, { 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 { 526, 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 "377.21032711" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }