PC-Compounds ::= { { id { id cid 49839934 }, 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, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 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, 37, 38, 40, 41, 41, 42, 42, 43, 43, 44 }, aid2 { 36, 39, 26, 26, 26, 27, 13, 14, 17, 15, 16, 18, 25, 27, 63, 32, 36, 37, 39, 39, 40, 70, 40, 43, 15, 45, 46, 16, 47, 48, 49, 50, 51, 52, 19, 53, 54, 20, 55, 56, 21, 22, 57, 58, 59, 23, 26, 24, 60, 25, 61, 25, 62, 28, 29, 31, 30, 64, 32, 33, 34, 65, 35, 34, 66, 67, 38, 68, 37, 38, 69, 41, 42, 71, 44, 72, 44, 73, 74 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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, double, single, 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 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 98744, 10, -4 }, { 11458, 10, -3 }, { 11458, 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 }, { 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 }, { 13458, 10, -3 }, { 11958, 10, -3 }, { 12958, 10, -3 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 59316, 10, -4 }, { 67287, 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 }, { 13268, 10, -3 }, { 14078, 10, -3 }, { 11648, 10, -3 }, { 13268, 10, -3 } }, y { { 33962, 10, -4 }, { -3299, 10, -3 }, { -1933, 10, -3 }, { -36651, 10, -4 }, { 201, 10, -3 }, { -4299, 10, -3 }, { -5299, 10, -3 }, { 201, 10, -3 }, { 3201, 10, -3 }, { 50057, 10, -4 }, { 4201, 10, -3 }, { 5933, 10, -3 }, { -3799, 10, -3 }, { -5299, 10, -3 }, { -4299, 10, -3 }, { -5799, 10, -3 }, { -3799, 10, -3 }, { -5799, 10, -3 }, { -2799, 10, -3 }, { -6799, 10, -3 }, { -2299, 10, -3 }, { -2299, 10, -3 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { -799, 10, -3 }, { -2799, 10, -3 }, { 701, 10, -3 }, { 1701, 10, -3 }, { 2201, 10, -3 }, { 3201, 10, -3 }, { 2201, 10, -3 }, { 3701, 10, -3 }, { 3701, 10, -3 }, { 3201, 10, -3 }, { 4701, 10, -3 }, { 3701, 10, -3 }, { 4701, 10, -3 }, { 5201, 10, -3 }, { 4201, 10, -3 }, { 5067, 10, -3 }, { 5067, 10, -3 }, { 5933, 10, -3 }, { 6799, 10, -3 }, { 6799, 10, -3 }, { -33241, 10, -4 }, { -33241, 10, -4 }, { -51914, 10, -4 }, { -58816, 10, -4 }, { -44067, 10, -4 }, { -37164, 10, -4 }, { -6274, 10, -3 }, { -6274, 10, -3 }, { -36914, 10, -4 }, { -43816, 10, -4 }, { -59067, 10, -4 }, { -52164, 10, -4 }, { -6799, 10, -3 }, { -7419, 10, -3 }, { -6799, 10, -3 }, { -2609, 10, -3 }, { -989, 10, -3 }, { -989, 10, -3 }, { 511, 10, -3 }, { 1891, 10, -3 }, { 1891, 10, -3 }, { 4321, 10, -3 }, { 3511, 10, -3 }, { 5011, 10, -3 }, { 5821, 10, -3 }, { 3664, 10, -3 }, { 453, 10, -2 }, { 5933, 10, -3 }, { 7336, 10, -3 }, { 7336, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 10, 10, 12, 12, 19, 19, 21, 22, 23, 24, 28, 28, 29, 30, 31, 32, 33, 35, 36, 37, 40, 41, 42, 43 }, aid2 { 36, 39, 32, 36, 37, 39, 40, 43, 21, 22, 23, 24, 25, 25, 29, 31, 30, 33, 34, 35, 34, 38, 37, 38, 41, 42, 44, 44 } } } } } }, 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 { 938, 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 11 }, { 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 8 }, { 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 '00000371E07FA1804000000000000000000000000001600000003C78 B102000000005801FE00001F04100000000C08C1DE143FF1B3C81008AC033777740083F0AD751A 3909D8353874D88860F2E09D91942108689402C8C9A71889C09E88000240001000001000048000 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 "N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)ph enyl]-3-[2-(2-pyridylamino)thiazolo[5,4-b]pyridin-5-yl]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 "N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)ph enyl]-3-[2-(2-pyridinylamino)-5-thiazolo[5,4-b]pyridinyl]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 "N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluorome thyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzami de" }, { 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 "N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)ph enyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]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 "N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)ph enyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]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 "N-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl ]-3-[2-(2-pyridylamino)thiazolo[5,4-b]pyridin-5-yl]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/C32H30F3N7OS/c1-2-41-14-16-42(17-15-41)20-23-9-10 -24(19-25(23)32(33,34)35)37-29(43)22-7-5-6-21(18-22)26-11-12-27-30(38-26)44-31 (39-27)40-28-8-3-4-13-36-28/h3-13,18-19H,2,14-17,20H2,1H3,(H,37,43)(H,36,39,40)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JLAAAHRHWJQEGI-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 { 62, 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 "617.21846427" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H30F3N7OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "617.7" }, { 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)NC6=CC=CC=N6)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)NC6=CC=CC=N6)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 { 115, 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 "617.21846427" } }, count { heavy-atom 44, 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 } } }