PC-Compound ::= { id { id cid 4850050 }, 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 }, element { s, f, f, f, 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, 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, 1, 1, 2, 3, 4, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 34, 34, 35, 36, 36, 36 }, aid2 { 5, 6, 10, 13, 33, 33, 33, 23, 31, 36, 12, 14, 15, 22, 44, 18, 23, 51, 13, 17, 16, 21, 37, 38, 20, 39, 40, 18, 41, 19, 42, 19, 43, 45, 46, 50, 47, 48, 49, 25, 26, 24, 27, 30, 28, 52, 29, 53, 32, 33, 31, 54, 31, 55, 34, 56, 35, 57, 35, 58, 59, 60, 61, 62 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 63301, 10, -4 }, { 76962, 10, -4 }, { 66962, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 49272, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2556, 10, -3 }, { 77331, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 95482, 10, -4 }, { 89282, 10, -4 }, { 83082, 10, -4 } }, y { { 1433, 10, -3 }, { -5067, 10, -3 }, { -5433, 10, -3 }, { -3701, 10, -3 }, { 1433, 10, -3 }, { 1433, 10, -3 }, { -3067, 10, -3 }, { 4433, 10, -3 }, { 433, 10, -3 }, { 2433, 10, -3 }, { -1567, 10, -3 }, { -67, 10, -3 }, { 433, 10, -3 }, { -67, 10, -3 }, { 1433, 10, -3 }, { -67, 10, -3 }, { -1067, 10, -3 }, { -1067, 10, -3 }, { -1567, 10, -3 }, { 1933, 10, -3 }, { 433, 10, -3 }, { 2933, 10, -3 }, { -2567, 10, -3 }, { -3067, 10, -3 }, { 2433, 10, -3 }, { 3933, 10, -3 }, { -4067, 10, -3 }, { 2933, 10, -3 }, { 4433, 10, -3 }, { -2567, 10, -3 }, { 3933, 10, -3 }, { -4567, 10, -3 }, { -4567, 10, -3 }, { -3067, 10, -3 }, { -4067, 10, -3 }, { 5433, 10, -3 }, { -5419, 10, -4 }, { -5419, 10, -4 }, { 13254, 10, -4 }, { 20156, 10, -4 }, { 243, 10, -3 }, { -1377, 10, -3 }, { -2187, 10, -3 }, { 2743, 10, -3 }, { 247, 10, -2 }, { 2243, 10, -3 }, { 9699, 10, -4 }, { 743, 10, -3 }, { -1039, 10, -4 }, { 13961, 10, -4 }, { -1257, 10, -3 }, { 1813, 10, -3 }, { 4243, 10, -3 }, { 2623, 10, -3 }, { 5053, 10, -3 }, { -1947, 10, -3 }, { -5187, 10, -3 }, { -2757, 10, -3 }, { -4377, 10, -3 }, { 5433, 10, -3 }, { 6053, 10, -3 }, { 5433, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 16, 17, 18, 22, 22, 24, 24, 25, 26, 27, 28, 29, 30, 32, 34 }, aid2 { 13, 17, 16, 18, 19, 19, 25, 26, 27, 30, 28, 29, 32, 31, 31, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 808, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371E07B39804000000000000000000000000000000000003060C0 000000000000015000001F04104000000C0CC1D81632C783C00402880225525070C20810252200 08881D0E6CC80C2632C4B59B84312C64D411C8E987B8C8808E8040800020100100008100004020 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-[4-(diethylamino)-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2- (trifluoromethyl)benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-[4-(diethylamino)-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2- (trifluoromethyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-[4-(diethylamino)-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2- (trifluoromethyl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-[4-(diethylamino)-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2- (trifluoromethyl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-[4-(diethylamino)-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2- (trifluoromethyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C25H26F3N3O4S/c1-4-31(5-2)22-15-12-18(29-24(32)20-8 -6-7-9-21(20)25(26,27)28)16-23(22)36(33,34)30-17-10-13-19(35-3)14-11-17/h6-16, 30H,4-5H2,1-3H3,(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "UQJFTOBEJLEQGH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 521159612, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C25H26F3N3O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 52155185, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CCN(CC)C1=C(C=C(C=C1)NC(=O)C2=CC=CC=C2C(F)(F)F)S(=O)(=O)NC3= CC=C(C=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CCN(CC)C1=C(C=C(C=C1)NC(=O)C2=CC=CC=C2C(F)(F)F)S(=O)(=O)NC3= CC=C(C=C3)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 961, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 521159612, 10, -6 } } }, count { heavy-atom 36, 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 2 } }