PC-Compound ::= { id { id cid 6827886 }, 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, 55, 56, 57, 58 }, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35 }, aid2 { 33, 14, 15, 20, 32, 11, 13, 14, 12, 18, 39, 8, 11, 14, 10, 20, 50, 29, 53, 12, 36, 37, 16, 17, 19, 20, 38, 21, 40, 22, 41, 24, 25, 42, 43, 44, 23, 45, 23, 46, 47, 26, 48, 27, 49, 28, 51, 28, 52, 54, 30, 55, 31, 32, 33, 56, 34, 35, 35, 57, 58 }, order { single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 15, above 2, top 19, bottom 20, below 38, parity any, type tetrahedral }, planar { left 29, ltop 10, lbottom 55, right 30, rtop 31, rbottom 32, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 71391, 10, -4 }, { 70112, 10, -4 }, { 58301, 10, -4 }, { 55211, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 68301, 10, -4 }, { 74179, 10, -4 }, { 80902, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 82981, 10, -4 }, { 88334, 10, -4 }, { 7599, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 92492, 10, -4 }, { 97844, 10, -4 }, { 99923, 10, -4 }, { 85935, 10, -4 }, { 71922, 10, -4 }, { 91813, 10, -4 }, { 778, 10, -2 }, { 87745, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 78486, 10, -4 }, { 79319, 10, -4 }, { 54641, 10, -4 }, { 63946, 10, -4 }, { 78374, 10, -4 }, { 87044, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 93781, 10, -4 }, { 102452, 10, -4 }, { 10582, 10, -3 }, { 88457, 10, -4 }, { 65756, 10, -4 }, { 40611, 10, -4 }, { 97979, 10, -4 }, { 75278, 10, -4 }, { 5135, 10, -3 }, { 9139, 10, -3 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 } }, y { { -66465, 10, -4 }, { -1465, 10, -4 }, { -21465, 10, -4 }, { -46465, 10, -4 }, { 14413, 10, -4 }, { 41149, 10, -4 }, { 23924, 10, -4 }, { 14413, 10, -4 }, { -21465, 10, -4 }, { -31465, 10, -4 }, { 23924, 10, -4 }, { 32014, 10, -4 }, { 11323, 10, -4 }, { 8535, 10, -4 }, { -6465, 10, -4 }, { 1541, 10, -4 }, { 18014, 10, -4 }, { 49239, 10, -4 }, { -1465, 10, -4 }, { -16465, 10, -4 }, { -1549, 10, -4 }, { 14924, 10, -4 }, { 5142, 10, -4 }, { 48194, 10, -4 }, { 58375, 10, -4 }, { 56284, 10, -4 }, { 66465, 10, -4 }, { 6542, 10, -3 }, { -36465, 10, -4 }, { -46465, 10, -4 }, { -51465, 10, -4 }, { -51465, 10, -4 }, { -61465, 10, -4 }, { -61465, 10, -4 }, { -66465, 10, -4 }, { 27554, 10, -4 }, { 35481, 10, -4 }, { 2035, 10, -4 }, { 41797, 10, -4 }, { -2607, 10, -4 }, { 24079, 10, -4 }, { 3904, 10, -4 }, { 1635, 10, -4 }, { -6834, 10, -4 }, { -7613, 10, -4 }, { 19072, 10, -4 }, { 3227, 10, -4 }, { 4253, 10, -3 }, { 59023, 10, -4 }, { -18365, 10, -4 }, { 55636, 10, -4 }, { 72129, 10, -4 }, { -34565, 10, -4 }, { 70436, 10, -4 }, { -33365, 10, -4 }, { -48365, 10, -4 }, { -64565, 10, -4 }, { -72665, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 5, 5, 7, 7, 8, 13, 13, 15, 16, 17, 18, 18, 21, 22, 24, 25, 26, 27, 29 }, aid2 { 11, 14, 8, 11, 14, 16, 17, 38, 21, 22, 24, 25, 23, 23, 26, 27, 28, 28, 30 } } } } } }, 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 { 838, 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 3 }, { 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 9 }, { 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 '00000371E07BB000401000000000000000000000000160000000306080 00000000000001D000001E04580000018C0CC5D304B3D087EE1008AA02A776740092D02B6102B2 1FA8811864C8886822C09991942008609802C8C9E7100000000000000000000000000000000000 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-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]- N'-[(3-bromo-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]propanehydrazide" }, { 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-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-N '-[(3-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]propanehydrazide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]- N'-[(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]propanehydrazide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N '-[(3-bromanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-2-[[4-phen yl-5-(phenylazanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanehydrazide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-N '-[(3-bromo-6-keto-cyclohexa-2,4-dien-1-ylidene)methyl]propionohydrazide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C25H23BrN6O2S/c1-17(24(34)30-28-15-18-14-19(26)12-1 3-22(18)33)35-25-31-29-23(16-27-20-8-4-2-5-9-20)32(25)21-10-6-3-7-11-21/h2-15, 17,27-28H,16H2,1H3,(H,30,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "HLTXEJHKOFIEAT-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 { 54, 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 { 550078657, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C25H23BrN6O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 55145812, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C(=O)NNC=C1C=C(C=CC1=O)Br)SC2=NN=C(N2C3=CC=CC=C3)CNC4=CC= CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C(=O)NNC=C1C=C(C=CC1=O)Br)SC2=NN=C(N2C3=CC=CC=C3)CNC4=CC= CC=C4" }, { 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 { 126, 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 { 550078657, 10, -6 } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 12 } }