PC-Compounds ::= { { id { id cid 46861532 }, 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 }, 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, 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, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 34 }, aid2 { 29, 32, 15, 23, 15, 16, 46, 19, 22, 23, 7, 24, 26, 8, 27, 10, 11, 15, 35, 12, 36, 37, 13, 38, 39, 14, 40, 41, 14, 42, 43, 44, 45, 17, 18, 20, 47, 21, 48, 20, 21, 49, 50, 25, 51, 52, 24, 53, 54, 28, 29, 27, 30, 31, 32, 55, 56, 33, 57, 34, 58, 59, 34, 60, 61 }, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 59237, 10, -4 }, { 105493, 10, -4 }, { 66353, 10, -4 }, { 101921, 10, -4 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 118385, 10, -4 }, { 125063, 10, -4 }, { 121491, 10, -4 }, { 134848, 10, -4 }, { 131276, 10, -4 }, { 137955, 10, -4 }, { 1086, 10, -2 }, { 92136, 10, -4 }, { 85458, 10, -4 }, { 8903, 10, -3 }, { 72566, 10, -4 }, { 75673, 10, -4 }, { 79244, 10, -4 }, { 56103, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 59209, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 68725, 10, -4 }, { 53345, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 68742, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 116459, 10, -4 }, { 1198, 10, -2 }, { 127376, 10, -4 }, { 121286, 10, -4 }, { 115353, 10, -4 }, { 135054, 10, -4 }, { 140986, 10, -4 }, { 13654, 10, -3 }, { 128964, 10, -4 }, { 143424, 10, -4 }, { 14178, 10, -3 }, { 103847, 10, -4 }, { 87384, 10, -4 }, { 9317, 10, -3 }, { 71532, 10, -4 }, { 77318, 10, -4 }, { 50633, 10, -4 }, { 52277, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 73735, 10, -4 }, { 47145, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 73765, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 36124, 10, -4 }, { -5704, 10, -4 }, { -13953, 10, -4 }, { 11244, 10, -4 }, { 2996, 10, -4 }, { -18077, 10, -4 }, { -26124, 10, -4 }, { -34172, 10, -4 }, { 5864, 10, -4 }, { -1579, 10, -4 }, { 15369, 10, -4 }, { 483, 10, -4 }, { 17431, 10, -4 }, { 9988, 10, -4 }, { 3801, 10, -4 }, { 9182, 10, -4 }, { 16625, 10, -4 }, { -323, 10, -4 }, { 5058, 10, -4 }, { 14563, 10, -4 }, { -2385, 10, -4 }, { 10439, 10, -4 }, { -651, 10, -3 }, { -8572, 10, -4 }, { 19944, 10, -4 }, { -21124, 10, -4 }, { -31124, 10, -4 }, { 23018, 10, -4 }, { 28044, 10, -4 }, { -16124, 10, -4 }, { -36124, 10, -4 }, { 33018, 10, -4 }, { -21124, 10, -4 }, { -31124, 10, -4 }, { -3, 10, -3 }, { -4856, 10, -4 }, { -7332, 10, -4 }, { 21565, 10, -4 }, { 16242, 10, -4 }, { -5714, 10, -4 }, { -391, 10, -4 }, { 20707, 10, -4 }, { 23184, 10, -4 }, { 7068, 10, -4 }, { 14867, 10, -4 }, { 17138, 10, -4 }, { 22518, 10, -4 }, { -4938, 10, -4 }, { 19178, 10, -4 }, { -8278, 10, -4 }, { 13359, 10, -4 }, { 556, 10, -3 }, { -2375, 10, -4 }, { -7698, 10, -4 }, { 19365, 10, -4 }, { 28055, 10, -4 }, { -9924, 10, -4 }, { -42324, 10, -4 }, { 36653, 10, -4 }, { -18024, 10, -4 }, { -34224, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 8, 16, 16, 17, 18, 19, 19, 25, 25, 26, 26, 27, 28, 30, 31, 33 }, aid2 { 29, 32, 7, 26, 8, 27, 17, 18, 20, 21, 20, 21, 28, 29, 27, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 695, 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 7 }, { 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 '00000371E07BB0004000000000000000000000000001624000003060 C000000000005801FC00001E04180000000D08C5DE04B0C1B3C80008AE0325725400830484219A 1058D839B874980860B2E091B1942008609600E8C8071888008E00008000000000200001000000 000040000000000000'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-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino ]phenyl]cyclohexanecarboxamide" }, { 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-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-(3-thiophenylmethy l)amino]phenyl]cyclohexanecarboxamide" }, { 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-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylm ethyl)amino]phenyl]cyclohexanecarboxamide" }, { 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-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)a mino]phenyl]cyclohexanecarboxamide" }, { 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-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)a mino]phenyl]cyclohexanecarboxamide" }, { 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 "N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thenyl)amino]phenyl ]cyclohexanecarboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H27N5O2S/c32-25(17-31-24-9-5-4-8-23(24)28-29-3 1)30(16-19-14-15-34-18-19)22-12-10-21(11-13-22)27-26(33)20-6-2-1-3-7-20/h4-5,8 -15,18,20H,1-3,6-7,16-17H2,(H,27,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HFGRRUUFWKKTAF-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 { 47, 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 "473.18854629" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H27N5O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)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 "2021.10.14" }, value sval "C1CCC(CC1)C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)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 "2021.10.14" }, value fval { 108, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.18854629" } }, count { heavy-atom 34, 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 } } }