PC-Compounds ::= { { id { id cid 46861520 }, 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, 68, 69, 70, 71 }, element { s, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 22, 26, 13, 19, 35, 12, 18, 19, 11, 13, 43, 8, 20, 25, 10, 29, 35, 63, 30, 15, 16, 17, 13, 14, 42, 21, 22, 44, 45, 46, 47, 48, 49, 50, 51, 52, 23, 24, 20, 53, 54, 26, 55, 56, 27, 57, 28, 58, 30, 31, 59, 29, 60, 29, 61, 32, 33, 62, 34, 64, 34, 65, 66, 36, 37, 38, 39, 67, 40, 68, 41, 69, 41, 70, 71 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 13, bottom 14, below 42, 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, 68, 69, 70, 71 }, conformers { { x { { 59237, 10, -4 }, { 43211, 10, -4 }, { 66353, 10, -4 }, { 105493, 10, -4 }, { 62781, 10, -4 }, { 39639, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 101921, 10, -4 }, { 46783, 10, -4 }, { 29854, 10, -4 }, { 56103, 10, -4 }, { 46318, 10, -4 }, { 59209, 10, -4 }, { 20069, 10, -4 }, { 27792, 10, -4 }, { 31916, 10, -4 }, { 72566, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 68725, 10, -4 }, { 53345, 10, -4 }, { 79244, 10, -4 }, { 75673, 10, -4 }, { 3732, 10, -3 }, { 68742, 10, -4 }, { 8903, 10, -3 }, { 85458, 10, -4 }, { 92136, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 1086, 10, -2 }, { 118385, 10, -4 }, { 121491, 10, -4 }, { 125063, 10, -4 }, { 131276, 10, -4 }, { 134848, 10, -4 }, { 137955, 10, -4 }, { 62169, 10, -4 }, { 41565, 10, -4 }, { 1879, 10, -3 }, { 14002, 10, -4 }, { 21348, 10, -4 }, { 33859, 10, -4 }, { 26513, 10, -4 }, { 21725, 10, -4 }, { 2585, 10, -3 }, { 33195, 10, -4 }, { 37983, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 73735, 10, -4 }, { 47145, 10, -4 }, { 77318, 10, -4 }, { 71532, 10, -4 }, { 73765, 10, -4 }, { 9317, 10, -3 }, { 87384, 10, -4 }, { 2866, 10, -3 }, { 103847, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 117351, 10, -4 }, { 123137, 10, -4 }, { 133203, 10, -4 }, { 138989, 10, -4 }, { 144022, 10, -4 } }, y { { 36124, 10, -4 }, { -1129, 10, -4 }, { -13953, 10, -4 }, { -5704, 10, -4 }, { 2996, 10, -4 }, { 1582, 10, -3 }, { -18077, 10, -4 }, { -26124, 10, -4 }, { 11244, 10, -4 }, { -34172, 10, -4 }, { 13757, 10, -4 }, { 10439, 10, -4 }, { 8377, 10, -4 }, { 19944, 10, -4 }, { 11695, 10, -4 }, { 23542, 10, -4 }, { 3972, 10, -4 }, { 5058, 10, -4 }, { -651, 10, -3 }, { -8572, 10, -4 }, { 23018, 10, -4 }, { 28044, 10, -4 }, { -2385, 10, -4 }, { 14563, 10, -4 }, { -21124, 10, -4 }, { 33018, 10, -4 }, { -323, 10, -4 }, { 16625, 10, -4 }, { 9182, 10, -4 }, { -31124, 10, -4 }, { -16124, 10, -4 }, { -36124, 10, -4 }, { -21124, 10, -4 }, { -31124, 10, -4 }, { 3801, 10, -4 }, { 5864, 10, -4 }, { 15369, 10, -4 }, { -1579, 10, -4 }, { 17431, 10, -4 }, { 483, 10, -4 }, { 9988, 10, -4 }, { 11717, 10, -4 }, { 21713, 10, -4 }, { 17762, 10, -4 }, { 10417, 10, -4 }, { 5628, 10, -4 }, { 24821, 10, -4 }, { 29609, 10, -4 }, { 22264, 10, -4 }, { 2694, 10, -4 }, { -2094, 10, -4 }, { 5251, 10, -4 }, { -2375, 10, -4 }, { -7698, 10, -4 }, { 19365, 10, -4 }, { 28055, 10, -4 }, { -8278, 10, -4 }, { 19178, 10, -4 }, { 36653, 10, -4 }, { -4938, 10, -4 }, { 22518, 10, -4 }, { -9924, 10, -4 }, { 17138, 10, -4 }, { -42324, 10, -4 }, { -18024, 10, -4 }, { -34224, 10, -4 }, { 19984, 10, -4 }, { -7473, 10, -4 }, { 23324, 10, -4 }, { -4132, 10, -4 }, { 11266, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 10, 12, 14, 14, 18, 18, 21, 23, 24, 25, 25, 27, 28, 30, 31, 32, 33, 36, 36, 37, 38, 39, 40 }, aid2 { 22, 26, 8, 25, 10, 30, 13, 21, 22, 23, 24, 26, 27, 28, 30, 31, 29, 29, 32, 33, 34, 34, 37, 38, 39, 40, 41, 41 } } } } } }, 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 { 914, 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 6 }, { 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 9 }, { 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 C000000000005801FC00001E04180000000CA8C5DE04B2C1B3C80008AE0325725400830484259A 1058D839B874D80860B2E095B1942108609600E8C9871888008E00008000000000200001000000 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 "N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2 -oxo-1-(3-thienyl)ethyl]amino]phenyl]benzamide" }, { 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 "N-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-[2-(tert-butylamin o)-2-oxo-1-(3-thiophenyl)ethyl]amino]phenyl]benzamide" }, { 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 "N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert -butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]benzamide" }, { 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 "N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2 -oxo-1-thiophen-3-ylethyl]amino]phenyl]benzamide" }, { 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 "N-[4-[2-(benzotriazol-1-yl)ethanoyl-[2-(tert-butylamino)-2 -oxidanylidene-1-thiophen-3-yl-ethyl]amino]phenyl]benzamide" }, { 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 "N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2 -keto-1-(3-thienyl)ethyl]amino]phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H30N6O3S/c1-31(2,3)33-30(40)28(22-17-18-41-20- 22)37(27(38)19-36-26-12-8-7-11-25(26)34-35-36)24-15-13-23(14-16-24)32-29(39)21 -9-5-4-6-10-21/h4-18,20,28H,19H2,1-3H3,(H,32,39)(H,33,40)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XFLHJYVKSDUBNG-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 { 48, 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 "566.21001001" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H30N6O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "566.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)NC(=O)C(C1=CSC=C1)N(C2=CC=C(C=C2)NC(=O)C3=CC=CC=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 "2021.05.07" }, value sval "CC(C)(C)NC(=O)C(C1=CSC=C1)N(C2=CC=C(C=C2)NC(=O)C3=CC=CC=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 "2021.05.07" }, value fval { 138, 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 "566.21001001" } }, count { heavy-atom 41, 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 } } }