PC-Compounds ::= { { id { id cid 57825479 }, 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 }, element { f, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 24, 15, 23, 15, 20, 30, 9, 10, 13, 11, 12, 15, 13, 18, 16, 18, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 16, 17, 19, 20, 39, 22, 21, 40, 21, 41, 24, 25, 26, 42, 43, 27, 28, 44, 45, 46, 47, 29, 48, 29, 49, 50, 51, 52, 53 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 89962, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 66535, 10, -4 }, { 7052, 10, -3 }, { 75932, 10, -4 }, { 78201, 10, -4 }, { 86671, 10, -4 }, { 84401, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { 175, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 12259, 10, -4 }, { 25, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { 12153, 10, -4 }, { 275, 10, -2 }, { 32847, 10, -4 }, { 17292, 10, -4 }, { 27708, 10, -4 }, { 325, 10, -2 }, { -425, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { -475, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { 17225, 10, -4 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { 5954, 10, -4 }, { 39046, 10, -4 }, { 30829, 10, -4 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { 456, 10, -2 }, { -52869, 10, -4 }, { -506, 10, -2 }, { -42131, 10, -4 }, { 294, 10, -2 }, { 537, 10, -2 }, { 456, 10, -2 }, { 22606, 10, -4 }, { 20304, 10, -4 }, { 11844, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 13, 14, 14, 16, 17, 19, 20, 22, 22, 24, 25, 27, 28 }, aid2 { 13, 18, 16, 18, 14, 16, 17, 19, 20, 21, 21, 24, 25, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 575, 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 "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { 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 "2021.10.14" }, value binary '00000371E07BB1000000000000000000000000000000000000003C78 81000000000000B1F400001F00000000000C0CE19F0E33FEF7081400A80326627C008288292122 A00998203E6C988C6EA2C4F9DB9C34286CC613C8E827B0C0100E00400100000200000080020000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[2-(2-fluorophenyl)-6-methoxy-quinazolin-4-yl]piperazine-1-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-(2-fluorophenyl)-6-methoxy-4-quinazolinyl]-1-piperazi necarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[2-(2-fluorophenyl)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[2-(2-fluorophenyl)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[2-(2-fluorophenyl)-6-methoxy-quinazolin-4-yl]piperazine-1-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-(2-fluorophenyl)-6-methoxy-quinazolin-4-yl]piperazine -1-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H23FN4O3/c1-3-30-22(28)27-12-10-26(11-13-27)21 -17-14-15(29-2)8-9-19(17)24-20(25-21)16-6-4-5-7-18(16)23/h4-9,14H,3,10-13H2,1- 2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UTZQTJYSQRTPPX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.17541877" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H23FN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)N1CCN(CC1)C2=NC(=NC3=C2C=C(C=C3)OC)C4=CC=CC=C4F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)N1CCN(CC1)C2=NC(=NC3=C2C=C(C=C3)OC)C4=CC=CC=C4F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 678, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.17541877" } }, count { heavy-atom 30, 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 } } }