PC-Compound ::= { id { id cid 717152 }, 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 }, element { s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 12, 19, 11, 20, 21, 9, 10, 11, 20, 21, 34, 8, 19, 21, 35, 13, 22, 23, 14, 15, 12, 24, 25, 26, 27, 28, 16, 29, 17, 30, 18, 31, 18, 32, 33, 20 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 } }, y { { -94, 10, -2 }, { 6, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { 156, 10, -2 }, { -294, 10, -2 }, { -94, 10, -2 }, { -144, 10, -2 }, { 206, 10, -2 }, { 206, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 156, 10, -2 }, { 356, 10, -2 }, { 206, 10, -2 }, { 306, 10, -2 }, { -144, 10, -2 }, { -244, 10, -2 }, { -244, 10, -2 }, { 14774, 10, -4 }, { 21677, 10, -4 }, { -477, 10, -4 }, { 6426, 10, -4 }, { 306, 10, -2 }, { 368, 10, -2 }, { 306, 10, -2 }, { 337, 10, -2 }, { 94, 10, -2 }, { 418, 10, -2 }, { 175, 10, -2 }, { 337, 10, -2 }, { -356, 10, -2 }, { -113, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 10, 10, 14, 15, 16, 17, 19 }, aid2 { 20, 21, 8, 19, 21, 14, 15, 16, 17, 18, 18, 20 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 46, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C073B000400000000000000000000000000000000000304000 000000000000010000001E04180000000808C5D004B3C083E20008A80025725000920000210210 0E8800086488882022C09191842008708F22E8C807100000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-ethyl-N-phen yl-acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)thio]-N-ethyl-N-phenylac etamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-ethyl-N-phen ylacetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[3,5-bis(oxidanylidene)-2H-1,2,4-triazin-6-yl]sulfanyl]-N -ethyl-N-phenyl-ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(3,5-diketo-2H-1,2,4-triazin-6-yl)thio]-N-ethyl-N-phenyl- acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C13H14N4O3S/c1-2-17(9-6-4-3-5-7-9)10(18)8-21-12-11( 19)14-13(20)16-15-12/h3-7H,2,8H2,1H3,(H2,14,16,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "RXRQXZNWRKXSAO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 15, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 306078661, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C13H14N4O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 30634026, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN(C1=CC=CC=C1)C(=O)CSC2=NNC(=O)NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN(C1=CC=CC=C1)C(=O)CSC2=NNC(=O)NC2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 306078661, 10, -6 } } }, count { heavy-atom 21, 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 9 } }