PC-Compounds ::= { { id { id cid 56593095 }, 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 }, element { o, o, o, n, n, 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, c, c, 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 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 17, 10, 10, 11, 12, 15, 13, 14, 17, 8, 9, 17, 19, 20, 26, 27, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 16, 18, 19, 21, 20, 42, 22, 24, 23, 43, 25, 44, 25, 45, 46, 47, 48, 49, 27, 28, 50, 29, 30, 31, 51, 32, 52, 33, 53, 33, 54 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 53, 54 }, conformers { { x { { 38, 10, -1 }, { 116806, 10, -4 }, { 114996, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 64456, 10, -4 }, { 56366, 10, -4 }, { 110928, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 71147, 10, -4 }, { 66147, 10, -4 }, { 81093, 10, -4 }, { 8516, 10, -3 }, { 8697, 10, -3 }, { 95105, 10, -4 }, { 96916, 10, -4 }, { 100983, 10, -4 }, { 31894, 10, -4 }, { 3588, 10, -3 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 3588, 10, -3 }, { 31894, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 60881, 10, -4 }, { 6935, 10, -3 }, { 67081, 10, -4 }, { 14643, 10, -4 }, { 68669, 10, -4 }, { 81516, 10, -4 }, { 84449, 10, -4 }, { 97627, 10, -4 }, { 10056, 10, -3 } }, y { { 26661, 10, -4 }, { 33934, 10, -4 }, { 16709, 10, -4 }, { -8339, 10, -4 }, { 11661, 10, -4 }, { 26661, 10, -4 }, { -38339, 10, -4 }, { 22594, 10, -4 }, { 36606, 10, -4 }, { 25844, 10, -4 }, { -3339, 10, -4 }, { -3339, 10, -4 }, { 6661, 10, -4 }, { 6661, 10, -4 }, { -18339, 10, -4 }, { -23339, 10, -4 }, { 21661, 10, -4 }, { -23339, 10, -4 }, { -33339, 10, -4 }, { -33339, 10, -4 }, { -17992, 10, -4 }, { -38686, 10, -4 }, { -23131, 10, -4 }, { -38339, 10, -4 }, { -33547, 10, -4 }, { 30025, 10, -4 }, { 38686, 10, -4 }, { 2898, 10, -3 }, { 19844, 10, -4 }, { 3707, 10, -3 }, { 18799, 10, -4 }, { 36025, 10, -4 }, { 26889, 10, -4 }, { -2262, 10, -4 }, { -9165, 10, -4 }, { -9165, 10, -4 }, { -2262, 10, -4 }, { 12487, 10, -4 }, { 5585, 10, -4 }, { 5585, 10, -4 }, { 12487, 10, -4 }, { -20239, 10, -4 }, { -11793, 10, -4 }, { -44885, 10, -4 }, { -2001, 10, -3 }, { -43708, 10, -4 }, { -41439, 10, -4 }, { -3297, 10, -3 }, { -36668, 10, -4 }, { 4435, 10, -3 }, { 14829, 10, -4 }, { 42734, 10, -4 }, { 13135, 10, -4 }, { 41041, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 9, 15, 15, 16, 16, 18, 19, 21, 22, 23, 26, 28, 28, 29, 30, 31, 32 }, aid2 { 8, 9, 19, 20, 26, 27, 16, 18, 19, 21, 20, 22, 23, 25, 25, 27, 29, 30, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 703, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C78 81000000000000B1FC00001E000C0000000C08C11E043FC0F3185000AB03346757009284242192 203E982038749A8860E2C0D1D1942408608E02C8C8071080800E08000000000200001000000000 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-methyl-4-quinolyl)piperazin-1-yl]-[4-(4-nitrophenyl) triazol-2-yl]methanone" }, { 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-(2-methyl-4-quinolinyl)-1-piperazinyl]-[4-(4-nitropheny l)-2-triazolyl]methanone" }, { 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-(2-methylquinolin-4-yl)piperazin-1-yl]-[4-(4-nitropheny l)triazol-2-yl]methanone" }, { 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-(2-methylquinolin-4-yl)piperazin-1-yl]-[4-(4-nitropheny l)triazol-2-yl]methanone" }, { 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-(2-methylquinolin-4-yl)piperazin-1-yl]-[4-(4-nitropheny l)-1,2,3-triazol-2-yl]methanone" }, { 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-methyl-4-quinolyl)piperazino]-[4-(4-nitrophenyl)tria zol-2-yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H21N7O3/c1-16-14-22(19-4-2-3-5-20(19)25-16)27- 10-12-28(13-11-27)23(31)29-24-15-21(26-29)17-6-8-18(9-7-17)30(32)33/h2-9,14-15 H,10-13H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VUHDQWGRLNNFDQ-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 { 39, 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 "443.17058756" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H21N7O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)N4N=CC(=N4)C5=CC=C(C= C5)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)N4N=CC(=N4)C5=CC=C(C= C5)[N+](=O)[O-]" }, { 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 { 113, 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 "443.17058756" } }, count { heavy-atom 33, 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 } } }