PC-Compound ::= { id { id cid 6402908 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 23, 23, 23, 24, 24, 24, 26, 26, 26 }, aid2 { 22, 24, 25, 9, 11, 27, 11, 22, 14, 25, 34, 7, 10, 22, 9, 10, 12, 13, 11, 17, 28, 18, 29, 15, 19, 20, 23, 19, 21, 26, 18, 31, 32, 30, 21, 33, 35, 36, 37, 38, 25, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 80321, 10, -4 }, { 99867, 10, -4 }, { 45274, 10, -4 }, { 63518, 10, -4 }, { 103534, 10, -4 }, { 57123, 10, -4 }, { 67328, 10, -4 }, { 40274, 10, -4 }, { 37183, 10, -4 }, { 50274, 10, -4 }, { 53364, 10, -4 }, { 33424, 10, -4 }, { 27029, 10, -4 }, { 113307, 10, -4 }, { 116361, 10, -4 }, { 1298, 10, -2 }, { 23219, 10, -4 }, { 2, 10, 0 }, { 120027, 10, -4 }, { 126134, 10, -4 }, { 132854, 10, -4 }, { 70547, 10, -4 }, { 109641, 10, -4 }, { 8704, 10, -3 }, { 96814, 10, -4 }, { 13652, 10, -3 }, { 45274, 10, -4 }, { 35408, 10, -4 }, { 25182, 10, -4 }, { 118134, 10, -4 }, { 19088, 10, -4 }, { 1394, 10, -3 }, { 128027, 10, -4 }, { 101641, 10, -4 }, { 138913, 10, -4 }, { 114232, 10, -4 }, { 105474, 10, -4 }, { 105049, 10, -4 }, { 81795, 10, -4 }, { 89385, 10, -4 }, { 131929, 10, -4 }, { 140687, 10, -4 }, { 141112, 10, -4 } }, y { { 3973, 10, -4 }, { 8207, 10, -4 }, { 13099, 10, -4 }, { 9543, 10, -4 }, { -8721, 10, -4 }, { -10137, 10, -4 }, { -805, 10, -3 }, { -229, 10, -3 }, { 7221, 10, -4 }, { -229, 10, -3 }, { 7221, 10, -4 }, { -10137, 10, -4 }, { 9543, 10, -4 }, { -6604, 10, -4 }, { 2918, 10, -4 }, { -11893, 10, -4 }, { -805, 10, -3 }, { 1856, 10, -4 }, { -1401, 10, -3 }, { 5035, 10, -4 }, { -2371, 10, -4 }, { 1856, 10, -4 }, { 10324, 10, -4 }, { -3432, 10, -4 }, { -1316, 10, -4 }, { -19299, 10, -4 }, { 19299, 10, -4 }, { -16011, 10, -4 }, { 15462, 10, -4 }, { -19914, 10, -4 }, { -12674, 10, -4 }, { 3169, 10, -4 }, { 10939, 10, -4 }, { -14625, 10, -4 }, { -1058, 10, -4 }, { 1449, 10, -3 }, { 14915, 10, -4 }, { 6157, 10, -4 }, { -6738, 10, -4 }, { -9172, 10, -4 }, { -23465, 10, -4 }, { -2389, 10, -3 }, { -15132, 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 }, aid1 { 3, 3, 4, 4, 6, 6, 7, 8, 8, 8, 9, 10, 12, 13, 14, 14, 15, 16, 16, 17, 20 }, aid2 { 9, 11, 11, 22, 7, 10, 22, 9, 10, 12, 13, 11, 17, 18, 15, 19, 20, 19, 21, 18, 21 } } } } } }, 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 { 506, 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 5 }, { 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 4 }, { 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 '00000371E07BA0004000000000000000000000000001600000003C6080 00000000005801FE00001E04180000000C0885DF00B3F0FEC99008AA032772740092D42FE112B0 1D99203074988868E2C0D9D194A408689C02C8C8271080800E4000004000020000800000800004 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 "N-(2,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-y lsulfanyl)acetamide" }, { 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 "N-(2,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-y lthio)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(2,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-y lsulfanyl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(2,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-y lsulfanyl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(2,5-dimethylphenyl)-2-(5H-[1,2,4]triazin[5,6-b]indol-3-yl thio)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C19H17N5OS/c1-11-7-8-12(2)15(9-11)20-16(25)10-26-19 -22-18-17(23-24-19)13-5-3-4-6-14(13)21-18/h3-9H,10H2,1-2H3,(H,20,25)(H,21,22,2 4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "UQFOQQVUNWGYBI-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 { 36, 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 { 363115381, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C19H17N5OS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 36343618, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CC(=C(C=C1)C)NC(=O)CSC2=NC3=C(C4=CC=CC=C4N3)N=N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CC(=C(C=C1)C)NC(=O)CSC2=NC3=C(C4=CC=CC=C4N3)N=N2" }, { 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 { 109, 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 { 363115381, 10, -6 } } }, count { heavy-atom 26, 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 12 } }