PC-Compounds ::= { { id { id cid 68056534 }, 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, 64, 65, 66, 67 }, element { s, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 23, 32, 16, 19, 9, 16, 48, 15, 18, 19, 7, 22, 29, 8, 30, 10, 11, 37, 12, 38, 39, 13, 40, 41, 14, 42, 43, 14, 44, 45, 46, 47, 16, 17, 49, 20, 21, 23, 50, 51, 22, 24, 25, 26, 52, 53, 54, 28, 27, 55, 56, 57, 58, 27, 59, 60, 31, 61, 30, 33, 34, 32, 62, 63, 35, 64, 36, 65, 36, 66, 67 }, order { single, single, double, double, single, 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, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 15, above 5, top 16, bottom 17, below 49, 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, 64, 65, 66, 67 }, conformers { { x { { 38898, 10, -4 }, { 76138, 10, -4 }, { 66353, 10, -4 }, { 8903, 10, -3 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 95708, 10, -4 }, { 92601, 10, -4 }, { 105493, 10, -4 }, { 9928, 10, -3 }, { 112171, 10, -4 }, { 109065, 10, -4 }, { 72566, 10, -4 }, { 79244, 10, -4 }, { 75673, 10, -4 }, { 56103, 10, -4 }, { 59674, 10, -4 }, { 68994, 10, -4 }, { 85458, 10, -4 }, { 49889, 10, -4 }, { 46318, 10, -4 }, { 72101, 10, -4 }, { 59209, 10, -4 }, { 88564, 10, -4 }, { 81886, 10, -4 }, { 42234, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 32291, 10, -4 }, { 30229, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89641, 10, -4 }, { 87132, 10, -4 }, { 88776, 10, -4 }, { 110757, 10, -4 }, { 10318, 10, -3 }, { 94016, 10, -4 }, { 101592, 10, -4 }, { 117641, 10, -4 }, { 115997, 10, -4 }, { 109271, 10, -4 }, { 115203, 10, -4 }, { 90956, 10, -4 }, { 7064, 10, -3 }, { 61366, 10, -4 }, { 5379, 10, -3 }, { 89598, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 6796, 10, -3 }, { 57931, 10, -4 }, { 53142, 10, -4 }, { 60488, 10, -4 }, { 94631, 10, -4 }, { 83812, 10, -4 }, { 45325, 10, -4 }, { 28134, 10, -4 }, { 24569, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 16356, 10, -4 }, { -10615, 10, -4 }, { -12677, 10, -4 }, { 952, 10, -4 }, { 4271, 10, -4 }, { -16802, 10, -4 }, { -24849, 10, -4 }, { -32896, 10, -4 }, { -6491, 10, -4 }, { -15996, 10, -4 }, { -4428, 10, -4 }, { -23439, 10, -4 }, { -11871, 10, -4 }, { -21377, 10, -4 }, { 6333, 10, -4 }, { -111, 10, -3 }, { 15838, 10, -4 }, { 11714, 10, -4 }, { -5234, 10, -4 }, { 23282, 10, -4 }, { 17901, 10, -4 }, { -7296, 10, -4 }, { 9652, 10, -4 }, { 32787, 10, -4 }, { 21219, 10, -4 }, { 27406, 10, -4 }, { 34849, 10, -4 }, { 523, 10, -4 }, { -19849, 10, -4 }, { -29849, 10, -4 }, { 1586, 10, -4 }, { 11371, 10, -4 }, { -14849, 10, -4 }, { -34849, 10, -4 }, { -19849, 10, -4 }, { -29849, 10, -4 }, { -7769, 10, -4 }, { -13076, 10, -4 }, { -20875, 10, -4 }, { -1152, 10, -4 }, { 1324, 10, -4 }, { -26715, 10, -4 }, { -29191, 10, -4 }, { -14792, 10, -4 }, { -6992, 10, -4 }, { -27573, 10, -4 }, { -2225, 10, -3 }, { 6846, 10, -4 }, { 44, 10, -3 }, { 1499, 10, -3 }, { 17467, 10, -4 }, { 13286, 10, -4 }, { -11, 10, -2 }, { -6423, 10, -4 }, { 37401, 10, -4 }, { 27286, 10, -4 }, { 19941, 10, -4 }, { 15152, 10, -4 }, { 28684, 10, -4 }, { 40742, 10, -4 }, { -4851, 10, -4 }, { -3014, 10, -4 }, { 13903, 10, -4 }, { -8649, 10, -4 }, { -41049, 10, -4 }, { -16749, 10, -4 }, { -32949, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 8, 15, 17, 17, 20, 21, 23, 24, 26, 28, 29, 29, 30, 31, 33, 34, 35 }, aid2 { 23, 32, 7, 29, 8, 30, 16, 20, 21, 24, 26, 28, 27, 27, 31, 30, 33, 34, 32, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 748, 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 1 }, { 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 '00000371E07BB0004000000000000000000000000001624000003060 C000000000005801FC00001E04180000000C28C5DE04B2C1B3C80008AE0325725400830484219A 1058D8B9B874980860B2E095B1942008609600E8C8071888808E80000000001000200000000000 200040000000000000'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-[[2-(benzotriazol-1-yl)acetyl]-(2-thienylmethyl)amino]-N -cyclohexyl-2-(o-tolyl)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-[[2-(1-benzotriazolyl)-1-oxoethyl]-(thiophen-2-ylmethyl) amino]-N-cyclohexyl-2-(2-methylphenyl)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-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amin o]-N-cyclohexyl-2-(2-methylphenyl)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-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amin o]-N-cyclohexyl-2-(2-methylphenyl)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-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-2-ylmethyl)amin o]-N-cyclohexyl-2-(2-methylphenyl)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-[[2-(benzotriazol-1-yl)acetyl]-(2-thenyl)amino]-N-cycloh exyl-2-(o-tolyl)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/C28H31N5O2S/c1-20-10-5-6-14-23(20)27(28(35)29-21- 11-3-2-4-12-21)32(18-22-13-9-17-36-22)26(34)19-33-25-16-8-7-15-24(25)30-31-33/ h5-10,13-17,21,27H,2-4,11-12,18-19H2,1H3,(H,29,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VCPSENARAPHOCJ-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 { 52, 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 "501.21984642" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H31N5O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "501.6" }, { 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=CC=C1C(C(=O)NC2CCCCC2)N(CC3=CC=CS3)C(=O)CN4C5=CC=CC =C5N=N4" }, { 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=CC=C1C(C(=O)NC2CCCCC2)N(CC3=CC=CS3)C(=O)CN4C5=CC=CC =C5N=N4" }, { 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 { 108, 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 "501.21984642" } }, count { heavy-atom 36, 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 } } }