PC-Compounds ::= { { id { id cid 65267491 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 5, 10, 6, 7, 10, 10, 15, 9, 26, 27, 15, 8, 18, 19, 9, 20, 21, 11, 12, 22, 23, 13, 24, 14, 25, 16, 28, 16, 29, 17, 30, 31, 32, 33 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2923, 10, -3 }, { 3732, 10, -3 }, { 45411, 10, -4 }, { 63301, 10, -4 }, { 3232, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 4232, 10, -3 }, { 2866, 10, -3 }, { 48198, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 63301, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 53214, 10, -4 }, { 51843, 10, -4 }, { 43182, 10, -4 } }, y { { 16639, 10, -4 }, { 761, 10, -4 }, { 16639, 10, -4 }, { -4239, 10, -4 }, { 26149, 10, -4 }, { -4239, 10, -4 }, { -4239, 10, -4 }, { -14239, 10, -4 }, { 761, 10, -4 }, { 10761, 10, -4 }, { -19239, 10, -4 }, { -19239, 10, -4 }, { -29239, 10, -4 }, { -29239, 10, -4 }, { 26149, 10, -4 }, { -34239, 10, -4 }, { 34239, 10, -4 }, { 1587, 10, -4 }, { -5316, 10, -4 }, { -8989, 10, -4 }, { -8989, 10, -4 }, { 551, 10, -3 }, { 551, 10, -3 }, { -16139, 10, -4 }, { -16139, 10, -4 }, { -1139, 10, -4 }, { -10439, 10, -4 }, { -32339, 10, -4 }, { -32339, 10, -4 }, { -40439, 10, -4 }, { 30595, 10, -4 }, { 39255, 10, -4 }, { 37884, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 5, 8, 8, 11, 12, 13, 14 }, aid2 { 5, 10, 10, 15, 15, 11, 12, 13, 14, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 221, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07380004000000000000000000000000001600000003000 0000000000000001C000001C04104000000C00C11B04331087481000A4022262240082D0092000 A80988801804888868228099119420086890028888071080000E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N'-benzyl-N '-(3-methyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N'-(3-methyl-1,2,4-thiadiazol-5-yl)-N '-(phenylmethyl)ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N'-benzyl-N'-(3-methyl-1,2,4-thiad iazol-5-yl)ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N'-benzyl-N '-(3-methyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N'-(3-methyl-1,2,4-thiadiazol-5-yl)-N '-(phenylmethyl)ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-aminoethyl-benzyl-(3-methyl-1,2,4-thiadiazol-5-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H16N4S/c1-10-14-12(17-15-10)16(8-7-13)9-11-5-3 -2-4-6-11/h2-6H,7-9,13H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GVMYNPSRUWQHRJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 22, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "248.10956770" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H16N4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "248.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NSC(=N1)N(CCN)CC2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NSC(=N1)N(CCN)CC2=CC=CC=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 833, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "248.10956770" } }, count { heavy-atom 17, 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 } } }