PC-Compound ::= { id { id cid 4094716 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 5, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 6, 7, 10, 20, 35, 35, 35, 26, 27, 28, 13, 14, 18, 21, 22, 19, 28, 57, 28, 29, 58, 16, 36, 37, 15, 38, 39, 17, 42, 43, 17, 40, 41, 44, 45, 19, 23, 24, 24, 25, 26, 47, 48, 27, 46, 49, 25, 50, 51, 52, 55, 56, 53, 54, 30, 31, 32, 59, 33, 60, 34, 35, 34, 61, 62 }, order { double, double, single, single, single, single, single, 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, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, 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 }, conformers { { x { { 71962, 10, -4 }, { 80622, 10, -4 }, { 90622, 10, -4 }, { 70622, 10, -4 }, { 97942, 10, -4 }, { 66962, 10, -4 }, { 76962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 74516, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 78501, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 49272, 10, -4 }, { 57932, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 } }, y { { -325, 10, -2 }, { 525, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { -475, 10, -2 }, { -4116, 10, -3 }, { -2384, 10, -3 }, { -25, 10, -2 }, { -125, 10, -2 }, { -375, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -46423, 10, -4 }, { -2775, 10, -3 }, { -2775, 10, -3 }, { -53326, 10, -4 }, { -306, 10, -2 }, { -144, 10, -2 }, { -387, 10, -2 }, { -5725, 10, -3 }, { -5725, 10, -3 }, { -38577, 10, -4 }, { -31674, 10, -4 }, { 6, 10, -2 }, { 156, 10, -2 }, { 306, 10, -2 }, { 63, 10, -2 }, { 144, 10, -2 }, { 306, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 20, 20, 23, 29, 29, 30, 31, 32, 33 }, aid2 { 19, 23, 24, 24, 25, 25, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 811, 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 5 }, { 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 '00000371E07BB9804000000000000000000000000000000000003C7881 000000000000014000001F04104000000C08E1D81631C183C00402880224425070C20010210200 0888180874888A6022C0919197200C689402D8C8271080000E0004004020000020000800804000 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-[5-morpholinosulfonyl-2-(1-piperidyl)phenyl]-3-[3-(trifluo romethyl)phenyl]urea" }, { 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 "1-[5-(4-morpholinylsulfonyl)-2-(1-piperidinyl)phenyl]-3-[3-( trifluoromethyl)phenyl]urea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)-3-[3-(tr ifluoromethyl)phenyl]urea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-(5-morpholin-4-ylsulfonyl-2-piperidin-1-yl-phenyl)-3-[3-(t rifluoromethyl)phenyl]urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-(5-morpholinosulfonyl-2-piperidino-phenyl)-3-[3-(trifluoro methyl)phenyl]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C23H27F3N4O4S/c24-23(25,26)17-5-4-6-18(15-17)27-22( 31)28-20-16-19(35(32,33)30-11-13-34-14-12-30)7-8-21(20)29-9-2-1-3-10-29/h4-8,1 5-16H,1-3,9-14H2,(H2,27,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "VXSXFVGIRSTLBP-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 { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 512170511, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C23H27F3N4O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 51254509, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)NC(=O)NC4=CC=CC(=C 4)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)NC(=O)NC4=CC=CC(=C 4)C(F)(F)F" }, { 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 { 994, 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 { 512170511, 10, -6 } } }, count { heavy-atom 35, 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 3 } }