PC-Compounds ::= { { id { id cid 71562528 }, 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 }, element { cl, s, f, o, o, o, o, o, o, o, o, o, 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, 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, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 29, 30, 31, 31, 32, 32, 33, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 41, 41, 41, 43, 44, 44, 45, 45, 45, 46, 47, 48, 48, 48, 50, 50, 50 }, aid2 { 29, 39, 43, 34, 18, 19, 20, 22, 21, 23, 28, 41, 36, 42, 48, 42, 49, 50, 49, 25, 36, 68, 33, 40, 43, 47, 18, 20, 51, 52, 19, 21, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 26, 29, 27, 31, 27, 32, 33, 28, 30, 28, 63, 64, 30, 65, 34, 66, 34, 67, 35, 37, 69, 39, 38, 70, 40, 42, 71, 72, 73, 74, 75, 76, 44, 46, 77, 46, 47, 49, 78, 79, 80, 81, 82, 83, 84, 85 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85 }, conformers { { x { { 106603, 10, -4 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 75252, 10, -4 }, { 5135, 10, -3 }, { 103312, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 83913, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 5135, 10, -3 }, { 60201, 10, -4 }, { 57932, 10, -4 }, { 66401, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 92573, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 121463, 10, -4 }, { 115263, 10, -4 }, { 109063, 10, -4 } }, y { { 2, 10, 0 }, { 7, 10, 0 }, { -5, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { -5, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { -115, 10, -1 }, { -115, 10, -1 }, { 115, 10, -1 }, { 115, 10, -1 }, { 5, 10, 0 }, { -85, 10, -1 }, { 85, 10, -1 }, { -5, 10, -1 }, { -35, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { 5, 10, -1 }, { -4, 10, 0 }, { 2, 10, 0 }, { -55, 10, -1 }, { -7, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { -65, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { -5, 10, 0 }, { -65, 10, -1 }, { -8, 10, 0 }, { -55, 10, -1 }, { -85, 10, -1 }, { 55, 10, -1 }, { -95, 10, -1 }, { -1, 10, 1 }, { 65, 10, -1 }, { -95, 10, -1 }, { 35, 10, -1 }, { -11, 10, 0 }, { 8, 10, 0 }, { 85, 10, -1 }, { 1, 10, 1 }, { 95, 10, -1 }, { 95, 10, -1 }, { -125, 10, -1 }, { 11, 10, 0 }, { 125, 10, -1 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -34174, 10, -4 }, { -41077, 10, -4 }, { 219, 10, -2 }, { -681, 10, -2 }, { 381, 10, -2 }, { -438, 10, -2 }, { -681, 10, -2 }, { 531, 10, -2 }, { -819, 10, -2 }, { -981, 10, -2 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { -981, 10, -2 }, { 40369, 10, -4 }, { 319, 10, -2 }, { 29631, 10, -4 }, { 819, 10, -2 }, { 981, 10, -2 }, { 981, 10, -2 }, { -125, 10, -1 }, { -1312, 10, -2 }, { -125, 10, -1 }, { 125, 10, -1 }, { 1312, 10, -2 }, { 125, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 22, 22, 23, 23, 24, 24, 25, 25, 26, 29, 31, 32, 33, 35, 37, 38, 43, 44, 45, 45 }, aid2 { 33, 40, 43, 47, 26, 29, 27, 31, 27, 32, 28, 30, 28, 30, 34, 34, 35, 37, 38, 40, 44, 46, 46, 47 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 105, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 13 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 20 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07F3D004400000000000000000000000000000000003C78 8100000000000001F400001F06100000000C0EE5DE2EBECF92C81408A80335F75C0082D820752F 7008D8393F6FD80E27FBE5B79B8739A8E7D415F8E9C7B8F9FF9E006001080200180000C0021004 003000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 6-[3-[3-[3-[2-chloro-5-methoxy-4-[[2-[(5-methoxycarbonyl-2-pyridyl)sulfanyl]a cetyl]amino]phenoxy]propoxy]propoxy]-5-fluoro-phenyl]pyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[3-[3-[3-[2-chloro-5-methoxy-4-[[2-[(5-methoxycarbonyl-2 -pyridinyl)thio]-1-oxoethyl]amino]phenoxy]propoxy]propoxy]-5-fluorophenyl]-3-p yridinecarboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 6-[3-[3-[3-[2-chloro-5-methoxy-4-[[2-(5-methoxycarbonylpyridin-2-yl)sulfanyla cetyl]amino]phenoxy]propoxy]propoxy]-5-fluorophenyl]pyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 6-[3-[3-[3-[2-chloro-5-methoxy-4-[[2-(5-methoxycarbonylpyridin-2-yl)sulfanyla cetyl]amino]phenoxy]propoxy]propoxy]-5-fluorophenyl]pyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 6-[3-[3-[3-[2-chloranyl-5-methoxy-4-[2-(5-methoxycarbonylpyridin-2-yl)sulfany lethanoylamino]phenoxy]propoxy]propoxy]-5-fluoranyl-phenyl]pyridine-3-carboxyl ate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[3-[3-[3-[4-[[2-[(5-carbomethoxy-2-pyridyl)thio]acetyl]a mino]-2-chloro-5-methoxy-phenoxy]propoxy]propoxy]-5-fluoro-phenyl]nicotinic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C35H35ClFN3O9S/c1-44-31-18-30(27(36)17-29(31)40-3 2(41)21-50-33-9-7-23(20-39-33)35(43)46-3)49-13-5-11-47-10-4-12-48-26-15-24(14- 25(37)16-26)28-8-6-22(19-38-28)34(42)45-2/h6-9,14-20H,4-5,10-13,21H2,1-3H3,(H, 40,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NPUPJDIACASKHH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 58, 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 "727.1766567" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C35H35ClFN3O9S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "728.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)OC)Cl)OCCCOCCCOC3 =CC(=CC(=C3)C4=NC=C(C=C4)C(=O)OC)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)OC)Cl)OCCCOCCCOC3 =CC(=CC(=C3)C4=NC=C(C=C4)C(=O)OC)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 17, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "727.1766567" } }, count { heavy-atom 50, 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 } } }