PC-Compounds ::= { { id { id cid 51189672 }, 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 }, element { s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 9, 19, 10, 7, 10, 14, 5, 8, 11, 6, 13, 9, 22, 23, 10, 24, 25, 12, 13, 15, 16, 17, 18, 26, 27, 28, 20, 29, 19, 30, 31, 32, 33, 21, 34, 35, 21, 36, 37 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 85189, 10, -4 }, { 66353, 10, -4 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 72566, 10, -4 }, { 49889, 10, -4 }, { 75673, 10, -4 }, { 59674, 10, -4 }, { 3732, 10, -3 }, { 69809, 10, -4 }, { 3732, 10, -3 }, { 56103, 10, -4 }, { 2866, 10, -3 }, { 75701, 10, -4 }, { 59809, 10, -4 }, { 2866, 10, -3 }, { 85206, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72772, 10, -4 }, { 78704, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 60717, 10, -4 }, { 51962, 10, -4 }, { 51488, 10, -4 }, { 2866, 10, -3 }, { 73795, 10, -4 }, { 5982, 10, -3 }, { 53609, 10, -4 }, { 59798, 10, -4 }, { 2866, 10, -3 }, { 90228, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 20327, 10, -4 }, { -11262, 10, -4 }, { 5686, 10, -4 }, { -15386, 10, -4 }, { -23434, 10, -4 }, { -31481, 10, -4 }, { 7748, 10, -4 }, { -5881, 10, -4 }, { 17254, 10, -4 }, { -3819, 10, -4 }, { -18434, 10, -4 }, { 25354, 10, -4 }, { -28434, 10, -4 }, { 13129, 10, -4 }, { -13434, 10, -4 }, { 33434, 10, -4 }, { 25371, 10, -4 }, { -33434, 10, -4 }, { 30327, 10, -4 }, { -18434, 10, -4 }, { -28434, 10, -4 }, { 1552, 10, -4 }, { 6875, 10, -4 }, { 315, 10, -4 }, { -5008, 10, -4 }, { 1727, 10, -3 }, { 17744, 10, -4 }, { 8988, 10, -4 }, { -7234, 10, -4 }, { 39334, 10, -4 }, { 31571, 10, -4 }, { 25382, 10, -4 }, { 19171, 10, -4 }, { -39634, 10, -4 }, { 33963, 10, -4 }, { -15334, 10, -4 }, { -31534, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 6, 9, 11, 11, 12, 13, 15, 16, 18, 20 }, aid2 { 9, 19, 5, 11, 6, 13, 12, 13, 15, 16, 18, 20, 19, 21, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 381, 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 4 }, { 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 0 }, { 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 4 }, { 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 '00000371E073A0004000000000000000000000000001624000003000 0000000000005801FC00001E04080000000C08C5DE04B2C1B3080008AE0325725400830484219A 1058D838B874980860A2E091B1942008608600E8C8071000000A00000000000000200000000000 000040000000000000'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 "2-(benzotriazol-1-yl)-N-methyl-N-[(3-methyl-2-thienyl)meth yl]acetamide" }, { 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 "2-(1-benzotriazolyl)-N-methyl-N-[(3-methyl-2-thiophenyl)me thyl]acetamide" }, { 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 "2-(benzotriazol-1-yl)-N-methyl-N-[(3-methylt hiophen-2-yl)methyl]acetamide" }, { 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 "2-(benzotriazol-1-yl)-N-methyl-N-[(3-methylthiophen-2-yl)m ethyl]acetamide" }, { 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 "2-(benzotriazol-1-yl)-N-methyl-N-[(3-methylthiophen-2-yl)m ethyl]ethanamide" }, { 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-(benzotriazol-1-yl)-N-methyl-N-[(3-methyl-2-thienyl)meth yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H16N4OS/c1-11-7-8-21-14(11)9-18(2)15(20)10-19- 13-6-4-3-5-12(13)16-17-19/h3-8H,9-10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LIGDUQZHSRCFCJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 21, 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 "300.10448232" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H16N4OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "300.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC=C1)CN(C)C(=O)CN2C3=CC=CC=C3N=N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC=C1)CN(C)C(=O)CN2C3=CC=CC=C3N=N2" }, { 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 { 793, 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 "300.10448232" } }, 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 -1 } } }