PC-Compounds ::= { { id { id cid 49839465 }, 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 }, 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, 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, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 36, 36, 38, 40, 41, 41, 41 }, aid2 { 37, 39, 26, 26, 26, 27, 40, 13, 14, 17, 15, 16, 18, 25, 27, 60, 32, 37, 36, 39, 39, 40, 67, 15, 42, 43, 16, 44, 45, 46, 47, 48, 49, 19, 50, 51, 20, 52, 53, 21, 22, 54, 55, 56, 23, 26, 24, 57, 25, 58, 25, 59, 28, 29, 31, 30, 61, 32, 33, 34, 62, 35, 34, 63, 64, 38, 65, 37, 38, 66, 41, 68, 69, 70 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 98744, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 63301, 10, -4 }, { 11458, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 98744, 10, -4 }, { 11458, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 10458, 10, -3 }, { 11958, 10, -3 }, { 12958, 10, -3 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 74422, 10, -4 }, { 80622, 10, -4 }, { 86822, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 11768, 10, -3 }, { 12958, 10, -3 }, { 13578, 10, -3 }, { 12958, 10, -3 } }, y { { 38292, 10, -4 }, { -2866, 10, -3 }, { -15, 10, -1 }, { -3232, 10, -3 }, { 634, 10, -3 }, { 6366, 10, -3 }, { -3866, 10, -3 }, { -4866, 10, -3 }, { 634, 10, -3 }, { 3634, 10, -3 }, { 54387, 10, -4 }, { 4634, 10, -3 }, { -4866, 10, -3 }, { -3366, 10, -3 }, { -5366, 10, -3 }, { -3866, 10, -3 }, { -3366, 10, -3 }, { -5366, 10, -3 }, { -2366, 10, -3 }, { -6366, 10, -3 }, { -1866, 10, -3 }, { -1866, 10, -3 }, { -866, 10, -3 }, { -866, 10, -3 }, { -366, 10, -3 }, { -2366, 10, -3 }, { 1134, 10, -3 }, { 2134, 10, -3 }, { 2634, 10, -3 }, { 3634, 10, -3 }, { 2634, 10, -3 }, { 4134, 10, -3 }, { 4134, 10, -3 }, { 3634, 10, -3 }, { 5134, 10, -3 }, { 5134, 10, -3 }, { 4134, 10, -3 }, { 5634, 10, -3 }, { 4634, 10, -3 }, { 55, 10, -1 }, { 55, 10, -1 }, { -47584, 10, -4 }, { -54486, 10, -4 }, { -28911, 10, -4 }, { -28911, 10, -4 }, { -5841, 10, -3 }, { -5841, 10, -3 }, { -39737, 10, -4 }, { -32834, 10, -4 }, { -32584, 10, -4 }, { -39486, 10, -4 }, { -54737, 10, -4 }, { -47834, 10, -4 }, { -6366, 10, -3 }, { -6986, 10, -3 }, { -6366, 10, -3 }, { -2176, 10, -3 }, { -556, 10, -3 }, { -556, 10, -3 }, { 944, 10, -3 }, { 2324, 10, -3 }, { 2324, 10, -3 }, { 4754, 10, -3 }, { 3944, 10, -3 }, { 5444, 10, -3 }, { 6254, 10, -3 }, { 4097, 10, -3 }, { 488, 10, -2 }, { 55, 10, -1 }, { 612, 10, -2 } }, 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, 11, 11, 19, 19, 21, 22, 23, 24, 28, 28, 29, 30, 31, 32, 33, 35, 36, 36 }, aid2 { 37, 39, 32, 37, 36, 39, 21, 22, 23, 24, 25, 25, 29, 31, 30, 33, 34, 35, 34, 38, 37, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 904, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07BB1804000000000000000000000000001600000003C78 8100000000005801FC00001F04100000000C08C1DE1433D1B3C81008AC032572740083F0AD651A 390998353874D88860F2E09D91942108689502C8C9A71889C09E88000240001000001000048000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(2-acetamidothiazolo[5,4-b]pyridin-5-yl)-N-[4-[(4-ethylp iperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(2-acetamido-5-thiazolo[5,4-b]pyridinyl)-N-[4-[(4-ethyl- 1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(2-acetamido-[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 "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(2-acetamido-[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 "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(2-acetamido-[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 "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(2-acetamidothiazolo[5,4-b]pyridin-5-yl)-N-[4-[(4-ethylp iperazino)methyl]-3-(trifluoromethyl)phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H29F3N6O2S/c1-3-37-11-13-38(14-12-37)17-21-7-8 -22(16-23(21)29(30,31)32)34-26(40)20-6-4-5-19(15-20)24-9-10-25-27(35-24)41-28( 36-25)33-18(2)39/h4-10,15-16H,3,11-14,17H2,1-2H3,(H,34,40)(H,33,36,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VMPIXQIKGNKAMT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "582.20247985" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H29F3N6O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "582.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C 4)N=C(S5)NC(=O)C)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C 4)N=C(S5)NC(=O)C)C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 119, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "582.20247985" } }, count { heavy-atom 41, 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 -1 } } }