PC-Compound ::= { id { id cid 6828496 }, 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 }, element { br, s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 23, 23, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 22, 13, 20, 24, 28, 11, 12, 13, 7, 11, 13, 21, 25, 10, 24, 43, 27, 45, 14, 15, 16, 17, 21, 18, 33, 19, 34, 23, 35, 22, 36, 22, 37, 24, 38, 39, 40, 25, 41, 42, 27, 28, 29, 44, 30, 31, 46, 32, 47, 32, 48, 49 }, order { single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 26, ltop 28, lbottom 29, right 27, rtop 10, rbottom 44, parity any, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 56622, 10, -4 }, { 74223, 10, -4 }, { 93244, 10, -4 }, { 119696, 10, -4 }, { 56622, 10, -4 }, { 51622, 10, -4 }, { 61622, 10, -4 }, { 22079, 10, -4 }, { 98596, 10, -4 }, { 108107, 10, -4 }, { 48532, 10, -4 }, { 56622, 10, -4 }, { 64712, 10, -4 }, { 39021, 10, -4 }, { 47962, 10, -4 }, { 65282, 10, -4 }, { 36942, 10, -4 }, { 47962, 10, -4 }, { 65282, 10, -4 }, { 81654, 10, -4 }, { 3159, 10, -3 }, { 56622, 10, -4 }, { 27431, 10, -4 }, { 91165, 10, -4 }, { 2, 10, 0 }, { 125049, 10, -4 }, { 115538, 10, -4 }, { 127128, 10, -4 }, { 13248, 10, -3 }, { 136638, 10, -4 }, { 141991, 10, -4 }, { 14407, 10, -3 }, { 42592, 10, -4 }, { 70652, 10, -4 }, { 4155, 10, -3 }, { 42592, 10, -4 }, { 70652, 10, -4 }, { 84565, 10, -4 }, { 76768, 10, -4 }, { 32879, 10, -4 }, { 26142, 10, -4 }, { 14103, 10, -4 }, { 97307, 10, -4 }, { 114249, 10, -4 }, { 109396, 10, -4 }, { 131191, 10, -4 }, { 137927, 10, -4 }, { 146598, 10, -4 }, { 149966, 10, -4 } }, y { { -30141, 10, -4 }, { 12646, 10, -4 }, { 6466, 10, -4 }, { 6977, 10, -4 }, { 9859, 10, -4 }, { 25247, 10, -4 }, { 25247, 10, -4 }, { 16248, 10, -4 }, { 22939, 10, -4 }, { 19849, 10, -4 }, { 15737, 10, -4 }, { -141, 10, -4 }, { 15737, 10, -4 }, { 12646, 10, -4 }, { -5141, 10, -4 }, { -5141, 10, -4 }, { 2865, 10, -4 }, { -15141, 10, -4 }, { -15141, 10, -4 }, { 19338, 10, -4 }, { 19338, 10, -4 }, { -20141, 10, -4 }, { -225, 10, -4 }, { 16248, 10, -4 }, { 6466, 10, -4 }, { 2345, 10, -3 }, { 2654, 10, -3 }, { 13668, 10, -4 }, { 30141, 10, -4 }, { 10578, 10, -4 }, { 27051, 10, -4 }, { 1727, 10, -3 }, { -2041, 10, -4 }, { -2041, 10, -4 }, { -1284, 10, -4 }, { -18241, 10, -4 }, { -18241, 10, -4 }, { 24812, 10, -4 }, { 23155, 10, -4 }, { 25402, 10, -4 }, { -629, 10, -3 }, { 455, 10, -3 }, { 29003, 10, -4 }, { 32605, 10, -4 }, { 13784, 10, -4 }, { 36206, 10, -4 }, { 4514, 10, -4 }, { 312, 10, -2 }, { 15354, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 5, 5, 6, 6, 7, 8, 8, 12, 12, 14, 14, 15, 16, 17, 18, 19, 23, 26 }, aid2 { 11, 13, 7, 11, 13, 21, 25, 15, 16, 17, 21, 18, 19, 23, 22, 22, 25, 27 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 768, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BB0004010000000000000000000000001600000003C4080 00000000000001F000001E0458000001AC0CC5DB04BDD0976E1008AA02B777740092D02B7102B6 1FF8A13864F88828E2C0D991842008609802C8CBF71000000C0000200000000000000040000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[4-(4-bromophenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfa nyl]-N'-[(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]acetohydrazide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[4-(4-bromophenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thi o]-N'-[(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]acetohydrazide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulf anyl]-N'-[(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]acetohydrazide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulf anyl]-N'-[(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanehydrazide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[4-(4-bromophenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio] -N'-[(6-ketocyclohexa-2,4-dien-1-ylidene)methyl]acetohydrazide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C22H17BrN6O2S/c23-17-7-9-18(10-8-17)29-21(16-5-3-11 -24-12-16)27-28-22(29)32-14-20(31)26-25-13-15-4-1-2-6-19(15)30/h1-13,25H,14H2, (H,26,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "DRQSWYRQEWPXDJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 508031707, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C22H17BrN6O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 50937838, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC(=CNNC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4)C(=O) C=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC(=CNNC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4)C(=O) C=C1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 127, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 508031707, 10, -6 } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 15 } }