PC-Compounds ::= { { id { id cid 52914809 }, 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, 57 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31, 34, 34, 35 }, aid2 { 33, 34, 12, 14, 32, 9, 10, 12, 12, 13, 14, 32, 33, 55, 33, 35, 11, 17, 15, 36, 37, 14, 18, 16, 38, 39, 21, 22, 23, 24, 19, 40, 20, 41, 20, 42, 43, 26, 44, 27, 45, 28, 46, 29, 47, 26, 27, 31, 48, 49, 30, 50, 30, 51, 32, 52, 53, 54, 35, 56, 57 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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, 56, 57 }, conformers { { x { { 64551, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 80731, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 67641, 10, -4 }, { 77641, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 78201, 10, -4 }, { 86671, 10, -4 }, { 84401, 10, -4 }, { 7801, 10, -3 }, { 63997, 10, -4 }, { 81285, 10, -4 } }, y { { 50684, 10, -4 }, { -30194, 10, -4 }, { -194, 10, -4 }, { 34806, 10, -4 }, { -30194, 10, -4 }, { -15194, 10, -4 }, { 34806, 10, -4 }, { 50684, 10, -4 }, { -25194, 10, -4 }, { -40194, 10, -4 }, { -15194, 10, -4 }, { -25194, 10, -4 }, { -10194, 10, -4 }, { -10194, 10, -4 }, { -45194, 10, -4 }, { -194, 10, -4 }, { -30541, 10, -4 }, { -9848, 10, -4 }, { -25402, 10, -4 }, { -14986, 10, -4 }, { -40194, 10, -4 }, { -55194, 10, -4 }, { 4806, 10, -4 }, { 4806, 10, -4 }, { -55194, 10, -4 }, { -45194, 10, -4 }, { -60194, 10, -4 }, { 14806, 10, -4 }, { 14806, 10, -4 }, { 19806, 10, -4 }, { -60194, 10, -4 }, { 29806, 10, -4 }, { 44806, 10, -4 }, { 60194, 10, -4 }, { 60194, 10, -4 }, { -39118, 10, -4 }, { -4602, 10, -3 }, { -1602, 10, -3 }, { -9118, 10, -4 }, { -3674, 10, -3 }, { -3648, 10, -4 }, { -28523, 10, -4 }, { -11865, 10, -4 }, { -33994, 10, -4 }, { -58294, 10, -4 }, { 1706, 10, -4 }, { 1706, 10, -4 }, { -42094, 10, -4 }, { -66394, 10, -4 }, { 17906, 10, -4 }, { 17906, 10, -4 }, { -65564, 10, -4 }, { -63294, 10, -4 }, { -54825, 10, -4 }, { 31706, 10, -4 }, { 6521, 10, -3 }, { 6521, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 8, 8, 9, 9, 11, 11, 15, 15, 16, 16, 17, 18, 19, 21, 22, 23, 24, 25, 25, 28, 29, 34 }, aid2 { 33, 34, 9, 12, 12, 14, 33, 35, 11, 17, 14, 18, 21, 22, 23, 24, 19, 20, 20, 26, 27, 28, 29, 26, 27, 30, 30, 35 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 778, 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 5 }, { 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 1 }, { 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 6 }, { 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 '00000371E07BB0004000000000000000000000000001600000003C60 C1000000000000B1D400001E04100000000C08C5DA04BFD193C81008AC023577740082F0A9750A 3949C80D1864C888203AC0DD91842188688722C8C9E71888008E40000000000200008000000000 040000000000000000'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 "4-[[2,4-dioxo-1-(p-tolylmethyl)quinazolin-3-yl]methyl]-N-t hiazol-2-yl-benzamide" }, { 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 "4-[[1-[(4-methylphenyl)methyl]-2,4-dioxo-3-quinazolinyl]me thyl]-N-(2-thiazolyl)benzamide" }, { 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 "4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]me thyl]-N-(1,3-thiazol-2-yl)benzamide" }, { 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 "4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]me thyl]-N-(1,3-thiazol-2-yl)benzamide" }, { 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 "4-[[1-[(4-methylphenyl)methyl]-2,4-bis(oxidanylidene)quina zolin-3-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide" }, { 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 "4-[[2,4-diketo-1-(4-methylbenzyl)quinazolin-3-yl]methyl]-N -thiazol-2-yl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H22N4O3S/c1-18-6-8-19(9-7-18)16-30-23-5-3-2-4- 22(23)25(33)31(27(30)34)17-20-10-12-21(13-11-20)24(32)29-26-28-14-15-35-26/h2- 15H,16-17H2,1H3,(H,28,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AIMOBLKFMXTZRO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "482.14126175" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H22N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "482.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O )NC5=NC=CS5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O )NC5=NC=CS5" }, { 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 { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "482.14126175" } }, count { heavy-atom 35, 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 } } }