PC-Compounds ::= { { id { id cid 60160138 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { s, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 2, 3, 6, 14, 17, 27, 17, 11, 15, 12, 13, 16, 10, 20, 26, 10, 19, 12, 17, 35, 36, 37, 14, 38, 39, 40, 41, 19, 42, 43, 18, 44, 45, 21, 22, 20, 46, 23, 47, 24, 48, 25, 49, 25, 50, 29, 28, 51, 52, 53, 54, 55, 30, 31, 56, 57, 58, 32, 59, 33, 60, 34, 61, 34, 62, 63 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 12, bottom 17, below 35, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 67124, 10, -4 }, { 57374, 10, -4 }, { 62785, 10, -4 }, { 10227, 10, -3 }, { 91471, 10, -4 }, { 76133, 10, -4 }, { 81133, 10, -4 }, { 51646, 10, -4 }, { 66428, 10, -4 }, { 56646, 10, -4 }, { 85143, 10, -4 }, { 87368, 10, -4 }, { 71133, 10, -4 }, { 64898, 10, -4 }, { 76133, 10, -4 }, { 85472, 10, -4 }, { 92961, 10, -4 }, { 79839, 10, -4 }, { 67473, 10, -4 }, { 58338, 10, -4 }, { 84178, 10, -4 }, { 69867, 10, -4 }, { 78544, 10, -4 }, { 64234, 10, -4 }, { 68572, 10, -4 }, { 41701, 10, -4 }, { 10376, 10, -3 }, { 35823, 10, -4 }, { 62939, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 84449, 10, -4 }, { 92954, 10, -4 }, { 91234, 10, -4 }, { 72513, 10, -4 }, { 65547, 10, -4 }, { 61033, 10, -4 }, { 59312, 10, -4 }, { 78254, 10, -4 }, { 82239, 10, -4 }, { 90506, 10, -4 }, { 8991, 10, -3 }, { 57048, 10, -4 }, { 9036, 10, -3 }, { 67177, 10, -4 }, { 81234, 10, -4 }, { 58051, 10, -4 }, { 4341, 10, -3 }, { 36128, 10, -4 }, { 109891, 10, -4 }, { 104684, 10, -4 }, { 9763, 10, -3 }, { 68062, 10, -4 }, { 59447, 10, -4 }, { 57816, 10, -4 }, { 23356, 10, -4 }, { 46056, 10, -4 }, { 13834, 10, -4 }, { 36534, 10, -4 }, { 20423, 10, -4 } }, y { { -6327, 10, -4 }, { -8552, 10, -4 }, { -15336, 10, -4 }, { -8908, 10, -4 }, { -2245, 10, -3 }, { -10666, 10, -4 }, { 11241, 10, -4 }, { -2903, 10, -3 }, { -35611, 10, -4 }, { -3769, 10, -3 }, { -6327, 10, -4 }, { 3423, 10, -4 }, { 11241, 10, -4 }, { 3423, 10, -4 }, { -20666, 10, -4 }, { 20251, 10, -4 }, { -12562, 10, -4 }, { 28513, 10, -4 }, { -25666, 10, -4 }, { -21598, 10, -4 }, { 37523, 10, -4 }, { 27766, 10, -4 }, { 45785, 10, -4 }, { 36028, 10, -4 }, { 45038, 10, -4 }, { -27984, 10, -4 }, { 98, 10, -3 }, { -36074, 10, -4 }, { 533, 10, -2 }, { -35029, 10, -4 }, { -4521, 10, -3 }, { -43119, 10, -4 }, { -533, 10, -2 }, { -52255, 10, -4 }, { -12488, 10, -4 }, { 732, 10, -4 }, { 827, 10, -3 }, { 17285, 10, -4 }, { 13931, 10, -4 }, { 827, 10, -3 }, { 732, 10, -4 }, { -26492, 10, -4 }, { -19589, 10, -4 }, { 16631, 10, -4 }, { 2458, 10, -3 }, { -15534, 10, -4 }, { 37986, 10, -4 }, { 2218, 10, -3 }, { 51371, 10, -4 }, { 35565, 10, -4 }, { -22024, 10, -4 }, { -25266, 10, -4 }, { 56, 10, -4 }, { 7111, 10, -4 }, { 1904, 10, -4 }, { 56793, 10, -4 }, { 58423, 10, -4 }, { 49807, 10, -4 }, { -29365, 10, -4 }, { -45858, 10, -4 }, { -42471, 10, -4 }, { -58964, 10, -4 }, { -57271, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 11, 18, 18, 19, 21, 22, 23, 24, 28, 28, 30, 31, 32, 33 }, aid2 { 10, 20, 10, 19, 17, 21, 22, 20, 23, 24, 25, 25, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 762, 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 8 }, { 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 8 }, { 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 '00000371E07BB8004000000000000000000000000001600000003060 0000058000000001D000001E04084000000C28C5DE06BE8893080402AA0334F74C70C204043192 0018D801B874880A602AC0D131952008628000D888071080000E40000000000000008000000000 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 "methyl 2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-5-(p-tolylmethyl)-1,2,5-thiadiazep ane-3-carboxylate" }, { 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 "5-[(4-methylphenyl)methyl]-1,1-dioxo-2-[[1-(phenylmethyl)- 4-triazolyl]methyl]-1,2,5-thiadiazepane-3-carboxylic acid methyl ester" }, { 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 "methyl 2-[(1-benzyltriazol-4-yl)methyl]-5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-t hiadiazepane-3-carboxylate" }, { 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 "methyl 2-[(1-benzyltriazol-4-yl)methyl]-5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-t hiadiazepane-3-carboxylate" }, { 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 "methyl 5-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-2-[[1-(phenylmethyl)-1,2,3- triazol-4-yl]methyl]-1,2,5-thiadiazepane-3-carboxylate" }, { 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-[(1-benzyltriazol-4-yl)methyl]-1,1-diketo-5-(4-methylben zyl)-1,2,5-thiadiazepane-3-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H29N5O4S/c1-19-8-10-21(11-9-19)14-27-12-13-34( 31,32)29(23(18-27)24(30)33-2)17-22-16-28(26-25-22)15-20-6-4-3-5-7-20/h3-11,16, 23H,12-15,17-18H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DEJFMWSWWVGFJN-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.19402560" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H29N5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CN2CCS(=O)(=O)N(C(C2)C(=O)OC)CC3=CN(N=N3)CC4 =CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CN2CCS(=O)(=O)N(C(C2)C(=O)OC)CC3=CN(N=N3)CC4 =CC=CC=C4" }, { 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 { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.19402560" } }, count { heavy-atom 34, 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 } } }