PC-Compounds ::= { { id { id cid 5756839 }, 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 }, element { s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 5, value -1 }, { aid 11, value 1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29 }, aid2 { 25, 17, 11, 11, 13, 13, 8, 17, 25, 14, 10, 16, 23, 34, 22, 25, 39, 40, 27, 15, 16, 18, 19, 17, 20, 30, 21, 31, 22, 32, 22, 33, 24, 26, 27, 35, 28, 36, 29, 29, 37, 38 }, order { double, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 10, right 16, rtop 14, rbottom 17, parity same, type planar } }, 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 }, conformers { { x { { 95237, 10, -4 }, { 77549, 10, -4 }, { 97087, 10, -4 }, { 79766, 10, -4 }, { 2, 10, 0 }, { 3159, 10, -3 }, { 93427, 10, -4 }, { 96517, 10, -4 }, { 70826, 10, -4 }, { 63395, 10, -4 }, { 88427, 10, -4 }, { 10925, 10, -3 }, { 29511, 10, -4 }, { 88427, 10, -4 }, { 88427, 10, -4 }, { 80337, 10, -4 }, { 83427, 10, -4 }, { 97087, 10, -4 }, { 79766, 10, -4 }, { 97087, 10, -4 }, { 79766, 10, -4 }, { 88427, 10, -4 }, { 53884, 10, -4 }, { 46453, 10, -4 }, { 99305, 10, -4 }, { 51805, 10, -4 }, { 36942, 10, -4 }, { 42294, 10, -4 }, { 34863, 10, -4 }, { 102456, 10, -4 }, { 74397, 10, -4 }, { 102456, 10, -4 }, { 74397, 10, -4 }, { 64684, 10, -4 }, { 47742, 10, -4 }, { 56412, 10, -4 }, { 41005, 10, -4 }, { 28966, 10, -4 }, { 112894, 10, -4 }, { 111772, 10, -4 } }, y { { 38807, 10, -4 }, { 29672, 10, -4 }, { -38807, 10, -4 }, { -38807, 10, -4 }, { 19784, 10, -4 }, { 32656, 10, -4 }, { 21581, 10, -4 }, { 12071, 10, -4 }, { 8981, 10, -4 }, { 15672, 10, -4 }, { -33807, 10, -4 }, { 28626, 10, -4 }, { 22874, 10, -4 }, { 6193, 10, -4 }, { -3807, 10, -4 }, { 12071, 10, -4 }, { 21581, 10, -4 }, { -8807, 10, -4 }, { -8807, 10, -4 }, { -18807, 10, -4 }, { -18807, 10, -4 }, { -23807, 10, -4 }, { 12582, 10, -4 }, { 19273, 10, -4 }, { 29672, 10, -4 }, { 28, 10, -2 }, { 16183, 10, -4 }, { -29, 10, -3 }, { 6401, 10, -4 }, { -5707, 10, -4 }, { -5707, 10, -4 }, { -21907, 10, -4 }, { -21907, 10, -4 }, { 21736, 10, -4 }, { 25338, 10, -4 }, { -1348, 10, -4 }, { -6354, 10, -4 }, { 4486, 10, -4 }, { 33642, 10, -4 }, { 22962, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 18, 19, 20, 21, 23, 23, 24, 26, 27, 28 }, aid2 { 18, 19, 20, 21, 22, 22, 24, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 767, 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 9 }, { 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 2 }, { 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 3 }, { 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 '00000371C07BB8004000000000000000000000000001000000003060 00000000000000014000001E041C0000000C0881980031C082724000AD03257253009204002002 093E880120649A8820B280D1D184200070990208C8071888808E08000000040000001000000008 000000000000000000'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 "(4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazono]-5-oxo- pyrazole-1-carbothioamide" }, { 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 "(4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazinylidene]- 5-oxo-1-pyrazolecarbothioamide" }, { 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 "(4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazinyl idene]-5-oxopyrazole-1-carbothioamide" }, { 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 "(4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazinylidene]- 5-oxopyrazole-1-carbothioamide" }, { 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 "(4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazinylidene]- 5-oxidanylidene-pyrazole-1-carbothioamide" }, { 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 "(4Z)-5-keto-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazono] -2-pyrazoline-1-carbothioamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-2-1-3- 12(8-10)23(27)28)13(20-21)9-4-6-11(7-5-9)22(25)26/h1-8,18H,(H2,17,29)/b19-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DSAGRJAZFZSSCV-RGEXLXHISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 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 "413.05423765" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H11N7O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)[N+](=O)[O-])NN=C2C(=NN(C2=O)C(=S)N)C3=CC=C( C=C3)[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 "C1=CC(=CC(=C1)[N+](=O)[O-])N/N=C\2/C(=NN(C2=O)C(=S)N)C3=CC =C(C=C3)[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 { 207, 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 "413.05423765" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }