PC-Compounds ::= { { id { id cid 66879762 }, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 5, 11, 7, 11, 21, 6, 27, 28, 11, 12, 12, 7, 8, 18, 19, 20, 22, 23, 24, 10, 12, 25, 26, 13, 14, 15, 29, 16, 30, 17, 31, 17, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 18, parity any, type tetrahedral } }, 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 { { 53147, 10, -4 }, { 52215, 10, -4 }, { 76172, 10, -4 }, { 38366, 10, -4 }, { 46456, 10, -4 }, { 66227, 10, -4 }, { 6216, 10, -3 }, { 60349, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 48147, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 69872, 10, -4 }, { 61727, 10, -4 }, { 68176, 10, -4 }, { 4857, 10, -3 }, { 65365, 10, -4 }, { 56705, 10, -4 }, { 55334, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 78694, 10, -4 }, { 79817, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { 1149, 10, -4 }, { 18944, 10, -4 }, { 3017, 10, -3 }, { 773, 10, -3 }, { -6283, 10, -4 }, { 29125, 10, -4 }, { 1999, 10, -3 }, { 37215, 10, -4 }, { -7215, 10, -4 }, { -17215, 10, -4 }, { 9809, 10, -4 }, { -2215, 10, -4 }, { -22215, 10, -4 }, { -22215, 10, -4 }, { -32215, 10, -4 }, { -32215, 10, -4 }, { -37215, 10, -4 }, { 24109, 10, -4 }, { 13805, 10, -4 }, { 1849, 10, -3 }, { 2396, 10, -3 }, { 4086, 10, -3 }, { 42231, 10, -4 }, { 33571, 10, -4 }, { -1389, 10, -4 }, { -8292, 10, -4 }, { 35834, 10, -4 }, { 25155, 10, -4 }, { -19115, 10, -4 }, { -19115, 10, -4 }, { -35315, 10, -4 }, { -35315, 10, -4 }, { -43415, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 6, 10, 10, 13, 14, 15, 16 }, aid2 { 5, 11, 11, 12, 12, 3, 13, 14, 15, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07380004000000000000000000000000001600000003000 0000000000000001C000001C04104000000C28C11B04331086C81000A4022262240002D0092000 A90988803800888868228099119420002890020888071080800E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N1-(3-benzyl-1,2,4-thiadiazol-5-yl)propane-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 "2021.05.07" }, value sval "N1-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-dia mine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-N-(3-benzyl-1,2,4-thiadiazol-5-yl)propane-1,2-dia mine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-N-(3-benzyl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N1-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-dia mine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-aminopropyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H16N4S/c1-9(13)8-14-12-15-11(16-17-12)7-10-5-3 -2-4-6-10/h2-6,9H,7-8,13H2,1H3,(H,14,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QLZHVHRAESHVLL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "248.10956770" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H16N4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "248.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CNC1=NC(=NS1)CC2=CC=CC=C2)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CNC1=NC(=NS1)CC2=CC=CC=C2)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 921, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "248.10956770" } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }