PC-Compounds ::= { { id { id cid 9810816 }, 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, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115 }, element { o, o, o, o, o, n, 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, 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, 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, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 42, 43, 43, 44, 44, 45, 45, 48, 48, 49, 49, 50, 50, 51, 51, 54, 55 }, aid2 { 21, 29, 22, 30, 29, 30, 41, 31, 41, 100, 46, 52, 109, 47, 53, 110, 51, 56, 115, 52, 53, 53, 56, 52, 56, 15, 17, 21, 57, 16, 18, 22, 58, 19, 59, 60, 20, 61, 62, 25, 63, 64, 26, 65, 66, 23, 67, 68, 24, 69, 70, 71, 72, 73, 74, 27, 75, 76, 28, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 32, 33, 34, 35, 36, 37, 39, 38, 40, 91, 92, 93, 94, 95, 96, 97, 98, 99, 42, 101, 43, 102, 44, 103, 45, 104, 48, 46, 105, 47, 106, 46, 107, 47, 108, 49, 50, 54, 111, 55, 112, 54, 55, 113, 114 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 15, top 17, bottom 21, below 57, parity any, type tetrahedral }, tetrahedral { center 14, above 16, top 18, bottom 22, below 58, 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, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115 }, conformers { { x { { 141244, 10, -4 }, { 45981, 10, -4 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 158564, 10, -4 }, { 3732, 10, -3 }, { 167224, 10, -4 }, { 2866, 10, -3 }, { 158564, 10, -4 }, { 45981, 10, -4 }, { 175885, 10, -4 }, { 2866, 10, -3 }, { 149904, 10, -4 }, { 3732, 10, -3 }, { 184545, 10, -4 }, { 2, 10, 0 }, { 167224, 10, -4 }, { 45981, 10, -4 }, { 193205, 10, -4 }, { 2, 10, 0 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 44641, 10, -4 }, { 64641, 10, -4 }, { 123923, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 163933, 10, -4 }, { 3732, 10, -3 }, { 163239, 10, -4 }, { 17121, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 156444, 10, -4 }, { 152458, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 17987, 10, -3 }, { 171899, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 18056, 10, -3 }, { 18853, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 170324, 10, -4 }, { 172594, 10, -4 }, { 164124, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 196305, 10, -4 }, { 198574, 10, -4 }, { 190105, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 44641, 10, -4 }, { 38441, 10, -4 }, { 44641, 10, -4 }, { 64641, 10, -4 }, { 70841, 10, -4 }, { 64641, 10, -4 }, { 49272, 10, -4 }, { 129292, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 49272, 10, -4 }, { 115263, 10, -4 }, { 77331, 10, -4 }, { 101233, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 57932, 10, -4 } }, y { { 5, 10, -1 }, { -4, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { 65, 10, -1 }, { 65, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { -55, 10, -1 }, { -0, 10, 0 }, { -6, 10, 0 }, { 15, 10, -1 }, { -6, 10, 0 }, { 5, 10, -1 }, { -7, 10, 0 }, { -0, 10, 0 }, { -45, 10, -1 }, { -0, 10, 0 }, { -75, 10, -1 }, { 2, 10, 0 }, { -7, 10, 0 }, { 5, 10, -1 }, { -85, 10, -1 }, { -0, 10, 0 }, { -3, 10, 0 }, { 75, 10, -1 }, { 5, 10, -1 }, { -25, 10, -1 }, { 85, 10, -1 }, { 75, 10, -1 }, { 75, 10, -1 }, { 15, 10, -1 }, { -3, 10, 0 }, { -0, 10, 0 }, { -15, 10, -1 }, { 6, 10, 0 }, { 2, 10, 0 }, { -25, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 15, 10, -1 }, { -15, 10, -1 }, { 5, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { -0, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 15, 10, -1 }, { 81, 10, -2 }, { -612, 10, -2 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { -54174, 10, -4 }, { -61077, 10, -4 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { -61077, 10, -4 }, { -54174, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -75826, 10, -4 }, { -68923, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { -39174, 10, -4 }, { -46077, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { -69174, 10, -4 }, { -76077, 10, -4 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 25369, 10, -4 }, { -7, 10, 0 }, { -762, 10, -2 }, { -7, 10, 0 }, { -369, 10, -4 }, { 81, 10, -2 }, { 10369, 10, -4 }, { -85, 10, -1 }, { -912, 10, -2 }, { -85, 10, -1 }, { 85, 10, -1 }, { 912, 10, -2 }, { 85, 10, -1 }, { 812, 10, -2 }, { 75, 10, -1 }, { 688, 10, -2 }, { 688, 10, -2 }, { 75, 10, -1 }, { 812, 10, -2 }, { 619, 10, -2 }, { 181, 10, -2 }, { -362, 10, -2 }, { -62, 10, -2 }, { -119, 10, -2 }, { 262, 10, -2 }, { -281, 10, -2 }, { 19, 10, -2 }, { -38, 10, -2 }, { 262, 10, -2 }, { -131, 10, -2 }, { 481, 10, -2 }, { 481, 10, -2 }, { 319, 10, -2 }, { 319, 10, -2 }, { 169, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 12, 13, 14, 32, 32, 33, 33, 37, 38, 39, 40, 42, 43, 44, 45, 48, 48, 49, 50, 51, 51 }, aid2 { 52, 53, 53, 56, 52, 56, 17, 18, 37, 39, 38, 40, 42, 43, 44, 45, 46, 47, 46, 47, 49, 50, 54, 55, 54, 55 } } } } } }, 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 { 108, 10, 1 } }, { 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 11 }, { 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 4 }, { 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 24 }, { 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 '00000371F07FB8000000000000000000000000000000000000003C60 C100000000000001D400001E00100000000D88A1980233D886C81400A80225D27C008200092502 80098801006CC8882E32C0BD998631086CD403C8E9A798D9239E08000000000000001000000000 000000000000000000'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 "2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1 ,3,5-triazin-2-yl]amino]benzoate" }, { 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 "4-[[4-[4-[(tert-butylamino)-oxomethyl]anilino]-6-[4-[2-eth ylhexoxy(oxo)methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoic acid 2-ethylhexyl ester" }, { 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 "2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)ani lino]-1,3,5-triazin-2-yl]amino]benzoate" }, { 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 "2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1 ,3,5-triazin-2-yl]amino]benzoate" }, { 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 "2-ethylhexyl 4-[[4-[[4-(tert-butylcarbamoyl)phenyl]amino]-6-[[4-(2-ethylhexoxycarbonyl)phe nyl]amino]-1,3,5-triazin-2-yl]amino]benzoate" }, { 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 "4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxy carbonyl)anilino]-s-triazin-2-yl]amino]benzoic acid 2-ethylhexyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-2 4-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-4 2)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28- 29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OSCJHTSDLYVCQC-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 { 118, 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 "765.45776801" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C44H59N7O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "766.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC(CC)COC(=O)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3) C(=O)NC(C)(C)C)NC4=CC=C(C=C4)C(=O)OCC(CC)CCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC(CC)COC(=O)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3) C(=O)NC(C)(C)C)NC4=CC=C(C=C4)C(=O)OCC(CC)CCCC" }, { 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 { 157, 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 "765.45776801" } }, count { heavy-atom 56, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }