PC-Compound ::= { id { id cid 69361347 }, 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 }, element { s, f, f, f, o, o, o, o, n, 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, 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, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33, 33, 34, 35, 35, 36, 37 }, aid2 { 31, 34, 37, 37, 37, 17, 25, 38, 60, 38, 17, 18, 44, 21, 24, 25, 12, 26, 28, 13, 29, 15, 16, 17, 39, 16, 40, 41, 42, 43, 19, 20, 22, 45, 23, 46, 22, 23, 47, 48, 27, 49, 50, 26, 51, 52, 30, 31, 29, 32, 33, 34, 53, 54, 35, 55, 36, 56, 57, 36, 58, 59, 38 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 44607, 10, -4 }, { 44053, 10, -4 }, { 47713, 10, -4 }, { 57713, 10, -4 }, { 90862, 10, -4 }, { 51722, 10, -4 }, { 70034, 10, -4 }, { 61373, 10, -4 }, { 87291, 10, -4 }, { 4815, 10, -3 }, { 32152, 10, -4 }, { 37988, 10, -4 }, { 32152, 10, -4 }, { 103754, 10, -4 }, { 113259, 10, -4 }, { 111197, 10, -4 }, { 93969, 10, -4 }, { 77506, 10, -4 }, { 70827, 10, -4 }, { 74399, 10, -4 }, { 57935, 10, -4 }, { 61042, 10, -4 }, { 64614, 10, -4 }, { 41472, 10, -4 }, { 45044, 10, -4 }, { 35259, 10, -4 }, { 44579, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 54094, 10, -4 }, { 38715, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 54112, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 52713, 10, -4 }, { 61373, 10, -4 }, { 100949, 10, -4 }, { 112386, 10, -4 }, { 119456, 10, -4 }, { 11695, 10, -3 }, { 107921, 10, -4 }, { 89217, 10, -4 }, { 72753, 10, -4 }, { 7854, 10, -3 }, { 56901, 10, -4 }, { 62688, 10, -4 }, { 36003, 10, -4 }, { 37646, 10, -4 }, { 35053, 10, -4 }, { 2912, 10, -3 }, { 59104, 10, -4 }, { 32515, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 59134, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 75403, 10, -4 } }, y { { 78448, 10, -4 }, { 102626, 10, -4 }, { 116286, 10, -4 }, { 98966, 10, -4 }, { 3662, 10, -3 }, { 28372, 10, -4 }, { 107626, 10, -4 }, { 122626, 10, -4 }, { 53569, 10, -4 }, { 4532, 10, -3 }, { 24247, 10, -4 }, { 162, 10, -2 }, { 8153, 10, -4 }, { 48188, 10, -4 }, { 45081, 10, -4 }, { 54866, 10, -4 }, { 46126, 10, -4 }, { 51506, 10, -4 }, { 5895, 10, -3 }, { 42001, 10, -4 }, { 47382, 10, -4 }, { 56887, 10, -4 }, { 39939, 10, -4 }, { 52763, 10, -4 }, { 35815, 10, -4 }, { 33752, 10, -4 }, { 62268, 10, -4 }, { 212, 10, -2 }, { 112, 10, -2 }, { 65342, 10, -4 }, { 70368, 10, -4 }, { 262, 10, -2 }, { 62, 10, -2 }, { 75342, 10, -4 }, { 212, 10, -2 }, { 112, 10, -2 }, { 107626, 10, -4 }, { 112626, 10, -4 }, { 53717, 10, -4 }, { 38943, 10, -4 }, { 45287, 10, -4 }, { 57179, 10, -4 }, { 6013, 10, -3 }, { 59462, 10, -4 }, { 64843, 10, -4 }, { 37387, 10, -4 }, { 61502, 10, -4 }, { 34046, 10, -4 }, { 55683, 10, -4 }, { 47884, 10, -4 }, { 39949, 10, -4 }, { 34626, 10, -4 }, { 61689, 10, -4 }, { 70379, 10, -4 }, { 324, 10, -2 }, { 0, 10, 0 }, { 78977, 10, -4 }, { 243, 10, -2 }, { 81, 10, -2 }, { 110726, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 12, 13, 18, 18, 19, 20, 21, 21, 27, 27, 28, 28, 29, 30, 32, 33, 35 }, aid2 { 31, 34, 12, 28, 13, 29, 19, 20, 22, 23, 22, 23, 30, 31, 29, 32, 33, 34, 35, 36, 36 } } } } } }, 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 { 735, 10, 0 } }, { 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 10 }, { 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 2 }, { 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 7 }, { 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 '00000371E07BB980400000000000000000001800000162400000306000 00000000005801FC00001F04180800000D08C5DE14B0C9B3C80208AE0325F25C00830484219A10 58D839B874980860B2E091B1942008609600E8C807100000080000800000000020000100000000 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]p henyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic 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 "N-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-(3-thiophenylmethyl) amino]phenyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)ami no]phenyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)ami no]phenyl]cyclopropanecarboxamide;2,2,2-tris(fluoranyl)ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thenyl)amino]phenyl]c yclopropanecarboxamide;2,2,2-trifluoroacetic 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/C23H21N5O2S.C2HF3O2/c29-22(14-28-21-4-2-1-3-20(21)2 5-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17;3-2(4,5)1 (6)7/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "SKAOWMYVSAACTE-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 54513446, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C25H22F3N5O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 54553349, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CC1C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4 .C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CC1C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4 .C(=O)(C(F)(F)F)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 { 146, 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 { 54513446, 10, -5 } } }, count { heavy-atom 38, 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 2, tautomers 3 } }