PC-Compounds ::= { { id { id cid 56840688 }, 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 }, element { f, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30 }, aid2 { 28, 18, 9, 9, 10, 11, 14, 12, 13, 15, 16, 18, 21, 16, 19, 26, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 39, 40, 17, 41, 42, 43, 44, 45, 20, 20, 23, 22, 24, 25, 26, 46, 27, 47, 28, 48, 29, 49, 27, 50, 30, 30, 51, 52 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 89962, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 2868, 10, -3 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 81301, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 66535, 10, -4 }, { 7052, 10, -3 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 7052, 10, -3 }, { 66535, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 93062, 10, -4 }, { 95331, 10, -4 }, { 86862, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 31963, 10, -4 }, { 103991, 10, -4 }, { 103991, 10, -4 } }, y { { -45, 10, -1 }, { -3, 10, 0 }, { -15275, 10, -4 }, { -30241, 10, -4 }, { 1, 10, 0 }, { 3, 10, 0 }, { -15, 10, -1 }, { -0, 10, 0 }, { -20242, 10, -4 }, { 15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { -0, 10, 0 }, { 4, 10, 0 }, { -5, 10, -1 }, { 45, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { -2, 10, 0 }, { -20347, 10, -4 }, { 347, 10, -4 }, { -3, 10, 0 }, { -15, 10, -1 }, { -15208, 10, -4 }, { -4792, 10, -4 }, { -35, 10, -1 }, { -2, 10, 0 }, { -3, 10, 0 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { 16077, 10, -4 }, { 9174, 10, -4 }, { 23923, 10, -4 }, { 30826, 10, -4 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 39631, 10, -4 }, { 481, 10, -2 }, { 50369, 10, -4 }, { -26546, 10, -4 }, { 6546, 10, -4 }, { -331, 10, -2 }, { -88, 10, -2 }, { -1671, 10, -4 }, { -169, 10, -2 }, { -331, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 18, 19, 19, 20, 21, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 16, 18, 16, 19, 20, 20, 23, 22, 24, 25, 26, 27, 28, 29, 27, 30, 30 } } } } } }, 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 { 676, 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 4 }, { 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 '00000371E07BB1000000000000000000000000000000000000003C60 81000000000000814000001F00040000000C08C1980C33C083104000A902277277008200012502 002988011864CA08603AC0DD91942188608400C8C9C71C88008E00008040000200000001008000 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 "2-[(4-ethylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)-6-nit ro-quinazolin-4-one" }, { 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 "2-[(4-ethyl-1-piperazinyl)methyl]-3-(3-fluorophenyl)-6-nit ro-4-quinazolinone" }, { 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 "2-[(4-ethylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)-6-nit roquinazolin-4-one" }, { 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 "2-[(4-ethylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)-6-nit roquinazolin-4-one" }, { 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 "2-[(4-ethylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)-6-nit ro-quinazolin-4-one" }, { 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 "2-[(4-ethylpiperazino)methyl]-3-(3-fluorophenyl)-6-nitro-q uinazolin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H22FN5O3/c1-2-24-8-10-25(11-9-24)14-20-23-19-7 -6-17(27(29)30)13-18(19)21(28)26(20)16-5-3-4-15(22)12-16/h3-7,12-13H,2,8-11,14 H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AOIAWUPKNAMPAV-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 { 26, 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 "411.17066774" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H22FN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "411.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C4=CC(= CC=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C4=CC(= CC=C4)F" }, { 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 { 85, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "411.17066774" } }, 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 } } }