PC-Compounds ::= { { id { id cid 71562207 }, 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 }, element { cl, s, f, o, o, o, o, o, o, o, o, o, 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, 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, 8, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 40, 41, 42, 44, 44, 45, 45, 46, 46, 47 }, aid2 { 25, 37, 42, 34, 19, 20, 27, 29, 23, 40, 24, 35, 43, 75, 43, 48, 76, 48, 18, 24, 55, 21, 35, 60, 31, 41, 42, 47, 18, 19, 49, 50, 51, 52, 53, 54, 22, 25, 23, 26, 23, 56, 27, 26, 57, 58, 59, 30, 31, 32, 30, 33, 61, 36, 34, 62, 34, 63, 37, 38, 64, 65, 66, 39, 67, 41, 43, 68, 69, 70, 71, 44, 45, 72, 46, 73, 47, 48, 74 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 89282, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 6001, 10, -3 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 66592, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 49272, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 63301, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 77331, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 85991, 10, -4 }, { 97942, 10, -4 } }, y { { 845, 10, -3 }, { 5845, 10, -3 }, { -8155, 10, -3 }, { -155, 10, -3 }, { -5155, 10, -3 }, { 2845, 10, -3 }, { -3155, 10, -3 }, { 3845, 10, -3 }, { -10655, 10, -3 }, { -9155, 10, -3 }, { 10345, 10, -3 }, { 10345, 10, -3 }, { -3155, 10, -3 }, { 3845, 10, -3 }, { -7655, 10, -3 }, { 7345, 10, -3 }, { -1655, 10, -3 }, { -2155, 10, -3 }, { -655, 10, -3 }, { 845, 10, -3 }, { 2845, 10, -3 }, { 1345, 10, -3 }, { 2345, 10, -3 }, { -3655, 10, -3 }, { 1345, 10, -3 }, { 2345, 10, -3 }, { -4655, 10, -3 }, { -7655, 10, -3 }, { -6155, 10, -3 }, { -6655, 10, -3 }, { -8155, 10, -3 }, { -8155, 10, -3 }, { -6655, 10, -3 }, { -7655, 10, -3 }, { 4345, 10, -3 }, { -9155, 10, -3 }, { 5345, 10, -3 }, { -9655, 10, -3 }, { -9155, 10, -3 }, { 2345, 10, -3 }, { -8155, 10, -3 }, { 6845, 10, -3 }, { -9655, 10, -3 }, { 7345, 10, -3 }, { 8345, 10, -3 }, { 8845, 10, -3 }, { 8345, 10, -3 }, { 9845, 10, -3 }, { -22376, 10, -4 }, { -15473, 10, -4 }, { -15724, 10, -4 }, { -22627, 10, -4 }, { -724, 10, -4 }, { -7627, 10, -4 }, { -3465, 10, -3 }, { 1035, 10, -3 }, { 2655, 10, -3 }, { -52376, 10, -4 }, { -45473, 10, -4 }, { 4155, 10, -3 }, { -6345, 10, -3 }, { -8775, 10, -3 }, { -6345, 10, -3 }, { -9465, 10, -3 }, { 59276, 10, -4 }, { 52373, 10, -4 }, { -10275, 10, -3 }, { 28819, 10, -4 }, { 2035, 10, -3 }, { 18081, 10, -4 }, { -7845, 10, -3 }, { 7035, 10, -3 }, { 8655, 10, -3 }, { 8655, 10, -3 }, { -10965, 10, -3 }, { 10965, 10, -3 } }, 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 { 15, 15, 16, 16, 20, 20, 21, 21, 22, 25, 28, 28, 29, 29, 31, 32, 33, 36, 38, 39, 42, 44, 45, 46 }, aid2 { 31, 41, 42, 47, 22, 25, 23, 26, 23, 26, 30, 32, 30, 33, 36, 34, 34, 38, 39, 41, 44, 45, 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 { 108, 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 4 }, { 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 16 }, { 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 '00000371E07FBD004400000000000000000000000000000000003C78 8100000000000001F400001F06100800000C0EE5DE2EBECF92C81608A80335F75C0282D820752F 7008D8B97F6FD80E27FBE5B79F8779A8E7D615F8F9C7B8F9FF9E006001080200180000C0021004 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 "6-[3-[2-[3-[4-[[2-[(5-carboxy-2-pyridyl)sulfanyl]acetyl]am ino]-2-chloro-5-methoxy-phenoxy]propylamino]-2-oxo-ethoxy]-5-fluoro-phenyl]pyr idine-3-carboxylic acid" }, { 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-[2-[3-[4-[[2-[(5-carboxy-2-pyridinyl)thio]-1-oxoethyl ]amino]-2-chloro-5-methoxyphenoxy]propylamino]-2-oxoethoxy]-5-fluorophenyl]-3- pyridinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[3-[2-[3-[4-[[2-(5-carboxypyridin-2-yl)sulfanylacetyl]am ino]-2-chloro-5-methoxyphenoxy]propylamino]-2-oxoethoxy]-5-fluorophenyl]pyridi ne-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[3-[2-[3-[4-[[2-(5-carboxypyridin-2-yl)sulfanylacetyl]am ino]-2-chloro-5-methoxyphenoxy]propylamino]-2-oxoethoxy]-5-fluorophenyl]pyridi ne-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[3-[2-[3-[4-[2-(5-carboxypyridin-2-yl)sulfanylethanoylam ino]-2-chloranyl-5-methoxy-phenoxy]propylamino]-2-oxidanylidene-ethoxy]-5-fluo ranyl-phenyl]pyridine-3-carboxylic acid" }, { 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-[2-[3-[4-[[2-[(5-carboxy-2-pyridyl)thio]acetyl]amino] -2-chloro-5-methoxy-phenoxy]propylamino]-2-keto-ethoxy]-5-fluoro-phenyl]nicoti nic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C32H28ClFN4O9S/c1-45-27-13-26(23(33)12-25(27)38-2 9(40)17-48-30-6-4-19(15-37-30)32(43)44)46-8-2-7-35-28(39)16-47-22-10-20(9-21(3 4)11-22)24-5-3-18(14-36-24)31(41)42/h3-6,9-15H,2,7-8,16-17H2,1H3,(H,35,39)(H,3 8,40)(H,41,42)(H,43,44)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XXBJIIDGACBXLZ-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 { 43, 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 "698.1249555" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C32H28ClFN4O9S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "699.1" }, { 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)O)Cl)OCCCNC(=O)CO C3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)O)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)O)Cl)OCCCNC(=O)CO C3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)O)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 { 212, 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 "698.1249555" } }, count { heavy-atom 48, 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 } } }