PC-Compound ::= { id { id cid 65270239 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 4, 8, 6, 7, 8, 8, 12, 12, 10, 35, 36, 9, 20, 21, 10, 22, 23, 14, 15, 24, 25, 12, 13, 26, 27, 16, 28, 29, 17, 30, 18, 31, 32, 33, 34, 19, 37, 19, 38, 39 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2923, 10, -3 }, { 3732, 10, -3 }, { 45411, 10, -4 }, { 3232, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 48198, 10, -4 }, { 4232, 10, -3 }, { 44131, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 50009, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 52505, 10, -4 }, { 53338, 10, -4 }, { 39824, 10, -4 }, { 38991, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 55025, 10, -4 }, { 53653, 10, -4 }, { 44993, 10, -4 }, { 68671, 10, -4 }, { 63301, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { 8026, 10, -4 }, { -7852, 10, -4 }, { 8026, 10, -4 }, { 17536, 10, -4 }, { -12852, 10, -4 }, { -12852, 10, -4 }, { -12852, 10, -4 }, { 2148, 10, -4 }, { -22852, 10, -4 }, { -7852, 10, -4 }, { 25626, 10, -4 }, { 17536, 10, -4 }, { 34762, 10, -4 }, { -27852, 10, -4 }, { -27852, 10, -4 }, { 42852, 10, -4 }, { -37852, 10, -4 }, { -37852, 10, -4 }, { -42852, 10, -4 }, { -7026, 10, -4 }, { -13929, 10, -4 }, { -17602, 10, -4 }, { -17602, 10, -4 }, { -3103, 10, -4 }, { -3103, 10, -4 }, { 21167, 10, -4 }, { 29094, 10, -4 }, { 39222, 10, -4 }, { 31295, 10, -4 }, { -24752, 10, -4 }, { -24752, 10, -4 }, { 39208, 10, -4 }, { 47868, 10, -4 }, { 46496, 10, -4 }, { -9752, 10, -4 }, { -19052, 10, -4 }, { -40952, 10, -4 }, { -40952, 10, -4 }, { -49052, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 9, 9, 14, 15, 17, 18 }, aid2 { 4, 8, 8, 12, 12, 14, 15, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 246, 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 1 }, { 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 '00000371E0738000400000000000000000000000000160000000300000 00000000000001C000001C04104000000C00C11B04331087481000A4022262240082D0092000A8 0988803804888868228099119420086890028888071080000E0000000000000000000000000000 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'-benzyl-N '-(3-propyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine" }, { 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'-(phenylmethyl)-N '-(3-propyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N'-benzyl-N '-(3-propyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N'-(phenylmethyl)-N '-(3-propyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-aminoethyl-benzyl-(3-propyl-1,2,4-thiadiazol-5-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C14H20N4S/c1-2-6-13-16-14(19-17-13)18(10-9-15)11-12 -7-4-3-5-8-12/h3-5,7-8H,2,6,9-11,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "PQQHZJXNZVXPAO-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 276140868, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C14H20N4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 2764004, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCC1=NSC(=N1)N(CCN)CC2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCC1=NSC(=N1)N(CCN)CC2=CC=CC=C2" }, { 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 { 833, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 276140868, 10, -6 } } }, count { heavy-atom 19, 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 1 } }