PC-Compound ::= { id { id cid 51359962 }, 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 }, element { s, f, f, f, o, o, n, 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, 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, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 32, 32, 34, 34, 35, 35, 36, 37, 38, 38, 39, 39, 40, 41, 41, 42, 42, 43 }, aid2 { 25, 33, 31, 31, 31, 16, 36, 17, 18, 21, 19, 20, 22, 16, 25, 61, 25, 32, 30, 36, 68, 33, 35, 14, 15, 16, 44, 15, 45, 46, 47, 48, 19, 49, 50, 20, 51, 52, 53, 54, 55, 56, 23, 57, 58, 24, 59, 60, 26, 27, 62, 63, 64, 28, 31, 29, 65, 30, 66, 30, 67, 33, 34, 37, 69, 37, 38, 39, 70, 40, 41, 40, 42, 71, 43, 72, 43, 73, 74 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 98744, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 11458, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 11458, 10, -3 }, { 98744, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 12958, 10, -3 }, { 138241, 10, -4 }, { 138241, 10, -4 }, { 11958, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 10458, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 127976, 10, -4 }, { 13612, 10, -3 }, { 144346, 10, -4 }, { 144346, 10, -4 }, { 13612, 10, -3 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 11768, 10, -3 }, { 86822, 10, -4 }, { 80622, 10, -4 }, { 74422, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 } }, y { { -38292, 10, -4 }, { 2866, 10, -3 }, { 15, 10, -1 }, { 3232, 10, -3 }, { -6366, 10, -3 }, { -634, 10, -3 }, { 3866, 10, -3 }, { 4866, 10, -3 }, { -4634, 10, -3 }, { -54387, 10, -4 }, { -634, 10, -3 }, { -3634, 10, -3 }, { -55, 10, -1 }, { -6, 10, 0 }, { -5, 10, 0 }, { -55, 10, -1 }, { 3366, 10, -3 }, { 4866, 10, -3 }, { 3866, 10, -3 }, { 5366, 10, -3 }, { 3366, 10, -3 }, { 5366, 10, -3 }, { 2366, 10, -3 }, { 6366, 10, -3 }, { -4634, 10, -3 }, { 1866, 10, -3 }, { 1866, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 366, 10, -3 }, { 2366, 10, -3 }, { -5134, 10, -3 }, { -4134, 10, -3 }, { -5634, 10, -3 }, { -4134, 10, -3 }, { -1134, 10, -3 }, { -5134, 10, -3 }, { -3634, 10, -3 }, { -2134, 10, -3 }, { -2634, 10, -3 }, { -4134, 10, -3 }, { -2634, 10, -3 }, { -3634, 10, -3 }, { -49011, 10, -4 }, { -65826, 10, -4 }, { -61077, 10, -4 }, { -48923, 10, -4 }, { -44174, 10, -4 }, { 28911, 10, -4 }, { 28911, 10, -4 }, { 54486, 10, -4 }, { 47584, 10, -4 }, { 32834, 10, -4 }, { 39737, 10, -4 }, { 5841, 10, -3 }, { 5841, 10, -3 }, { 39486, 10, -4 }, { 32584, 10, -4 }, { 47834, 10, -4 }, { 54737, 10, -4 }, { -4097, 10, -3 }, { 6366, 10, -3 }, { 6986, 10, -3 }, { 6366, 10, -3 }, { 2176, 10, -3 }, { 556, 10, -3 }, { 556, 10, -3 }, { -944, 10, -3 }, { -6254, 10, -3 }, { -5444, 10, -3 }, { -2324, 10, -3 }, { -4754, 10, -3 }, { -2324, 10, -3 }, { -3944, 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 }, aid1 { 1, 1, 10, 10, 12, 12, 23, 23, 26, 27, 28, 29, 32, 32, 34, 35, 38, 38, 39, 39, 41, 42 }, aid2 { 25, 33, 25, 32, 33, 35, 26, 27, 28, 29, 30, 30, 33, 34, 37, 37, 40, 41, 40, 42, 43, 43 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 978, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BB1804000000000000000000018000001600000003C7881 00000000005801FC00001F04100000000D08C1DE1433D1B3C81008AC032572740083F0AD651A39 0998353874D88860F2E09D91942108689502C8C9A71889C09E8800024000100000100004800020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl] -N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-[2-[[cyclopropyl(oxo)methyl]amino]-5-thiazolo[5,4-b]pyridi nyl]-N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin -5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin- 5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl] -N-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C31H31F3N6O2S/c1-2-39-12-14-40(15-13-39)18-22-8-9-2 3(17-24(22)31(32,33)34)35-28(42)21-5-3-4-20(16-21)25-10-11-26-29(36-25)43-30(3 7-26)38-27(41)19-6-7-19/h3-5,8-11,16-17,19H,2,6-7,12-15,18H2,1H3,(H,35,42)(H,3 7,38,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "VTWWRKFUHCSCEW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 60821813, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C31H31F3N6O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 60867705, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C4) N=C(S5)NC(=O)C6CC6)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C4) N=C(S5)NC(=O)C6CC6)C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 119, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 60821813, 10, -5 } } }, count { heavy-atom 43, 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 10 } }