PC-Compound ::= { id { id cid 70680601 }, 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 }, element { cl, s, f, o, o, o, 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, 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, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34, 35, 36, 37, 38, 38, 39, 40, 40, 41, 41, 41, 42, 42, 43, 44, 44, 46, 47, 47, 48, 48, 49, 49, 50 }, aid2 { 29, 44, 46, 35, 19, 60, 20, 61, 21, 62, 22, 63, 23, 25, 24, 26, 32, 41, 39, 45, 80, 45, 51, 82, 51, 33, 39, 69, 37, 43, 46, 50, 20, 21, 52, 22, 53, 23, 54, 24, 55, 56, 57, 58, 59, 28, 29, 27, 30, 31, 64, 32, 65, 34, 35, 66, 36, 37, 33, 34, 67, 36, 68, 38, 40, 70, 44, 42, 71, 72, 73, 74, 43, 45, 75, 76, 77, 47, 48, 78, 49, 79, 50, 51, 81 }, order { single, single, single, single, single, single, 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, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 19, above 4, top 20, bottom 21, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 5, top 19, bottom 22, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 6, top 19, bottom 23, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 7, top 20, bottom 24, below 55, parity clockwise, 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 }, conformers { { x { { 123923, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 123923, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 132583, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 94651, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 75252, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 66592, 10, -4 }, { 57932, 10, -4 }, { 92573, 10, -4 }, { 85991, 10, -4 }, { 120632, 10, -4 }, { 71962, 10, -4 }, { 101233, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 77522, 10, -4 }, { 75252, 10, -4 }, { 83722, 10, -4 }, { 45981, 10, -4 }, { 113142, 10, -4 }, { 109157, 10, -4 }, { 137953, 10, -4 }, { 137953, 10, -4 }, { 23291, 10, -4 }, { 109893, 10, -4 }, { 132583, 10, -4 } }, y { { 845, 10, -3 }, { 5845, 10, -3 }, { -8155, 10, -3 }, { -1655, 10, -3 }, { -3655, 10, -3 }, { -2155, 10, -3 }, { -3155, 10, -3 }, { -155, 10, -3 }, { -5155, 10, -3 }, { 2845, 10, -3 }, { 3845, 10, -3 }, { -10655, 10, -3 }, { -9155, 10, -3 }, { 10345, 10, -3 }, { 10345, 10, -3 }, { 3845, 10, -3 }, { -9155, 10, -3 }, { 7345, 10, -3 }, { -2155, 10, -3 }, { -3155, 10, -3 }, { -1655, 10, -3 }, { -3655, 10, -3 }, { -655, 10, -3 }, { -4655, 10, -3 }, { 845, 10, -3 }, { -6155, 10, -3 }, { -6655, 10, -3 }, { 1345, 10, -3 }, { 1345, 10, -3 }, { -6655, 10, -3 }, { -7655, 10, -3 }, { 2345, 10, -3 }, { 2845, 10, -3 }, { 2345, 10, -3 }, { -7655, 10, -3 }, { -8155, 10, -3 }, { -8155, 10, -3 }, { -7655, 10, -3 }, { 4345, 10, -3 }, { -8155, 10, -3 }, { 2345, 10, -3 }, { -9155, 10, -3 }, { -9655, 10, -3 }, { 5345, 10, -3 }, { -9655, 10, -3 }, { 6845, 10, -3 }, { 7345, 10, -3 }, { 8345, 10, -3 }, { 8845, 10, -3 }, { 8345, 10, -3 }, { 9845, 10, -3 }, { -1535, 10, -3 }, { -2845, 10, -3 }, { -2275, 10, -3 }, { -3035, 10, -3 }, { -724, 10, -4 }, { -7627, 10, -4 }, { -52376, 10, -4 }, { -45473, 10, -4 }, { -1965, 10, -3 }, { -4275, 10, -3 }, { -2775, 10, -3 }, { -3465, 10, -3 }, { -6345, 10, -3 }, { 1035, 10, -3 }, { -6345, 10, -3 }, { 2655, 10, -3 }, { -8775, 10, -3 }, { 4155, 10, -3 }, { -7035, 10, -3 }, { -7845, 10, -3 }, { 28819, 10, -4 }, { 2035, 10, -3 }, { 18081, 10, -4 }, { -10275, 10, -3 }, { 59276, 10, -4 }, { 52373, 10, -4 }, { 7035, 10, -3 }, { 8655, 10, -3 }, { -10965, 10, -3 }, { 8655, 10, -3 }, { 10965, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 19, 20, 21, 22, 25, 25, 26, 26, 27, 28, 29, 30, 31, 32, 33, 35, 37, 38, 40, 42, 46, 47, 48, 49 }, aid2 { 37, 43, 46, 50, 4, 5, 6, 7, 28, 29, 27, 30, 31, 32, 34, 35, 36, 33, 34, 36, 38, 40, 42, 43, 47, 48, 49, 50 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 114, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 16 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 17 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07F3D004400000000000000000000000000000000003C7881 00000000000001F400001F06100800000C1EE5DE2EBECF92C81608A80335F75C0082D820752F70 08D8393F6FD80F37FBE5B79B8779A8E7D415FBF9C7F8F9FF9E006001080200180000C002100400 3000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-[3-[(2R,3R,4R,5R)-6-[4-[[2-[(5-carboxy-2-pyridyl)sulfanyl] acetyl]amino]-2-chloro-5-methoxy-phenoxy]-2,3,4,5-tetrahydroxy-hexoxy]-5-fluor o-phenyl]pyridine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-[3-[(2R,3R,4R,5R)-6-[4-[[2-[(5-carboxy-2-pyridinyl)thio]-1 -oxoethyl]amino]-2-chloro-5-methoxyphenoxy]-2,3,4,5-tetrahydroxyhexoxy]-5-fluo rophenyl]-3-pyridinecarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-[3-[(2R,3R,4R,5R)-6-[4-[[2-(5-carboxypyridin-2-yl)sulfanyl acetyl]amino]-2-chloro-5-methoxyphenoxy]-2,3,4,5-tetrahydroxyhexoxy]-5-fluorop henyl]pyridine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-[3-[(2R,3R,4R,5R)-6-[4-[2-(5-carboxypyridin-2-yl)sulfanyle thanoylamino]-2-chloranyl-5-methoxy-phenoxy]-2,3,4,5-tetrakis(oxidanyl)hexoxy] -5-fluoranyl-phenyl]pyridine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-[3-[(2R,3R,4R,5R)-6-[4-[[2-[(5-carboxy-2-pyridyl)thio]acet yl]amino]-2-chloro-5-methoxy-phenoxy]-2,3,4,5-tetrahydroxy-hexoxy]-5-fluoro-ph enyl]nicotinic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28( 41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7- 18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13- 15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "HTDBANWISVPXTR-KWINWIPXSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7471301, 10, -4 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C33H31ClFN3O12S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 748128543, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)O)Cl)OCC(C(C(C(COC3 =CC(=CC(=C3)C4=NC=C(C=C4)C(=O)O)F)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)O)Cl)OC[C@H]([C@H]( [C@@H]([C@@H](COC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)O)F)O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 263, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7471301, 10, -4 } } }, count { heavy-atom 51, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }