PC-Compounds ::= { { id { id cid 49839464 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 32, 32, 33, 33, 33, 34, 35, 36, 38, 38, 39, 39, 40, 41, 41, 41 }, aid2 { 17, 19, 31, 31, 31, 16, 37, 16, 17, 47, 17, 18, 19, 24, 21, 32, 35, 25, 37, 56, 35, 36, 14, 15, 16, 42, 15, 43, 44, 45, 46, 19, 22, 21, 23, 27, 48, 49, 26, 50, 28, 31, 26, 29, 28, 30, 53, 30, 51, 52, 34, 38, 54, 36, 55, 34, 37, 39, 57, 58, 41, 40, 59, 40, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 98744, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 11458, 10, -3 }, { 63301, 10, -4 }, { 11458, 10, -3 }, { 98744, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 70468, 10, -4 }, { 12958, 10, -3 }, { 138241, 10, -4 }, { 138241, 10, -4 }, { 11958, 10, -3 }, { 10458, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 55686, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63776, 10, -4 }, { 65468, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 69535, 10, -4 }, { 127976, 10, -4 }, { 13612, 10, -3 }, { 144346, 10, -4 }, { 144346, 10, -4 }, { 13612, 10, -3 }, { 11768, 10, -3 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 80622, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 66592, 10, -4 }, { 6001, 10, -3 }, { 51079, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 65066, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 63871, 10, -4 }, { 72057, 10, -4 }, { 75199, 10, -4 } }, y { { 36372, 10, -4 }, { -3058, 10, -3 }, { -1692, 10, -3 }, { -34241, 10, -4 }, { 6174, 10, -3 }, { 442, 10, -3 }, { 4442, 10, -3 }, { 52467, 10, -4 }, { 3442, 10, -3 }, { -4058, 10, -3 }, { 442, 10, -3 }, { -43944, 10, -4 }, { 5308, 10, -3 }, { 4808, 10, -3 }, { 5808, 10, -3 }, { 5308, 10, -3 }, { 4442, 10, -3 }, { 4942, 10, -3 }, { 3942, 10, -3 }, { -2558, 10, -3 }, { -3558, 10, -3 }, { 5442, 10, -3 }, { -2058, 10, -3 }, { 3942, 10, -3 }, { -558, 10, -3 }, { 4942, 10, -3 }, { -2058, 10, -3 }, { -1058, 10, -3 }, { 3442, 10, -3 }, { -1058, 10, -3 }, { -2558, 10, -3 }, { -50526, 10, -4 }, { 1942, 10, -3 }, { 2442, 10, -3 }, { -36513, 10, -4 }, { -52605, 10, -4 }, { 942, 10, -3 }, { 3942, 10, -3 }, { 2442, 10, -3 }, { 3442, 10, -3 }, { -6174, 10, -3 }, { 59069, 10, -4 }, { 42254, 10, -4 }, { 47003, 10, -4 }, { 59156, 10, -4 }, { 63906, 10, -4 }, { 3905, 10, -3 }, { -34504, 10, -4 }, { -41406, 10, -4 }, { 6062, 10, -3 }, { -2368, 10, -3 }, { -748, 10, -3 }, { 5252, 10, -3 }, { -748, 10, -3 }, { -54674, 10, -4 }, { 752, 10, -3 }, { 2132, 10, -3 }, { -30448, 10, -4 }, { 4562, 10, -3 }, { 2132, 10, -3 }, { 3752, 10, -3 }, { -64262, 10, -4 }, { -67404, 10, -4 }, { -59218, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 9, 9, 10, 10, 12, 12, 18, 18, 20, 20, 22, 23, 24, 25, 25, 27, 29, 29, 32, 33, 33, 38, 39 }, aid2 { 17, 19, 17, 18, 19, 24, 32, 35, 35, 36, 19, 22, 23, 27, 26, 28, 26, 28, 30, 30, 34, 38, 36, 34, 39, 40, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 954, 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 "2021.05.07" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BB180400000000000000000001800000162C000003C60 8000000000005801FE00001F04100000000D08C1DE143FD1B7CC1008AC033577740083F0AD751A B909D8353874D88868F2E09D91942108689502C8C9A71889C09E88000240001000001000048000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-y l]-N-[4-[(4-methylimidazol-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 "2021.05.07" }, value sval "3-[2-[[cyclopropyl(oxo)methyl]amino]-5-thiazolo[5,4-b]pyri dinyl]-N-[4-[(4-methyl-1-imidazolyl)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 "2021.05.07" }, value sval "3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyrid in-5-yl]-N-[4-[(4-methylimidazol-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 "2021.05.07" }, value sval "3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyrid in-5-yl]-N-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzam ide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridi n-5-yl]-N-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzami de" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-y l]-N-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H23F3N6O2S/c1-16-13-38(15-33-16)14-20-7-8-21(1 2-22(20)29(30,31)32)34-26(40)19-4-2-3-18(11-19)23-9-10-24-27(35-23)41-28(36-24 )37-25(39)17-5-6-17/h2-4,7-13,15,17H,5-6,14H2,1H3,(H,34,40)(H,36,37,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NFLQAQZDIVHRBK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "576.15552966" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H23F3N6O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "576.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN(C=N1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C 4)N=C(S5)NC(=O)C6CC6)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN(C=N1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C 4)N=C(S5)NC(=O)C6CC6)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 "2021.05.07" }, value fval { 13, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "576.15552966" } }, 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 } } }