PC-Compounds ::= { { id { id cid 49838749 }, 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 }, element { s, f, f, f, o, 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, 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, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 35, 35, 36, 36, 37, 37, 38, 39, 39, 40, 41, 41, 42, 42, 43 }, aid2 { 25, 33, 32, 32, 32, 17, 24, 65, 34, 18, 19, 22, 20, 21, 23, 17, 25, 57, 25, 31, 34, 37, 66, 33, 36, 15, 16, 17, 44, 16, 45, 46, 47, 48, 20, 49, 50, 21, 51, 52, 53, 54, 55, 56, 24, 58, 59, 26, 27, 60, 61, 28, 62, 29, 63, 30, 32, 30, 34, 64, 33, 35, 38, 67, 38, 39, 40, 41, 68, 40, 42, 69, 43, 70, 43, 71, 72 }, order { single, single, single, single, single, double, single, single, 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, double, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 124725, 10, -4 }, { 97942, 10, -4 }, { 84282, 10, -4 }, { 94282, 10, -4 }, { 140561, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 140561, 10, -4 }, { 124725, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 155561, 10, -4 }, { 164221, 10, -4 }, { 164221, 10, -4 }, { 145561, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 130561, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 153956, 10, -4 }, { 162101, 10, -4 }, { 170327, 10, -4 }, { 170327, 10, -4 }, { 162101, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 143661, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 2, 10, 0 }, { 85991, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 } }, y { { 36392, 10, -4 }, { -3056, 10, -3 }, { -3422, 10, -3 }, { -169, 10, -2 }, { 6176, 10, -3 }, { -5556, 10, -3 }, { 944, 10, -3 }, { -3556, 10, -3 }, { -2556, 10, -3 }, { 4444, 10, -3 }, { 52487, 10, -4 }, { 944, 10, -3 }, { 3444, 10, -3 }, { 531, 10, -2 }, { 481, 10, -2 }, { 581, 10, -2 }, { 531, 10, -2 }, { -4056, 10, -3 }, { -2556, 10, -3 }, { -3556, 10, -3 }, { -2056, 10, -3 }, { -4056, 10, -3 }, { -2056, 10, -3 }, { -5056, 10, -3 }, { 4444, 10, -3 }, { -2556, 10, -3 }, { -1056, 10, -3 }, { -2056, 10, -3 }, { -556, 10, -3 }, { -1056, 10, -3 }, { 4944, 10, -3 }, { -2556, 10, -3 }, { 3944, 10, -3 }, { 444, 10, -3 }, { 5444, 10, -3 }, { 3944, 10, -3 }, { 1944, 10, -3 }, { 4944, 10, -3 }, { 3444, 10, -3 }, { 2444, 10, -3 }, { 2444, 10, -3 }, { 3944, 10, -3 }, { 3444, 10, -3 }, { 59089, 10, -4 }, { 42274, 10, -4 }, { 47023, 10, -4 }, { 59177, 10, -4 }, { 63926, 10, -4 }, { -4531, 10, -3 }, { -4531, 10, -3 }, { -19734, 10, -4 }, { -26637, 10, -4 }, { -41386, 10, -4 }, { -34484, 10, -4 }, { -15811, 10, -4 }, { -15811, 10, -4 }, { 3907, 10, -3 }, { -34734, 10, -4 }, { -41637, 10, -4 }, { -56386, 10, -4 }, { -49484, 10, -4 }, { -3176, 10, -3 }, { -746, 10, -3 }, { -746, 10, -3 }, { -6176, 10, -3 }, { 634, 10, -3 }, { 6064, 10, -3 }, { 5254, 10, -3 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { 4564, 10, -3 }, { 3754, 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, 11, 11, 13, 13, 23, 23, 26, 27, 28, 29, 31, 31, 35, 36, 37, 37, 39, 39, 41, 42 }, aid2 { 25, 33, 25, 31, 33, 36, 26, 27, 28, 29, 30, 30, 33, 35, 38, 38, 40, 41, 40, 42, 43, 43 } } } } } }, 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 { 981, 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 3 }, { 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 '00000371E07BB1804000000000000000000018000001600000003C78 8100000000005801FC00001F04100800000D08E1DE1631D1B3C81208AC032572740083F0AD651A 390998353874D88A70F2E09D91942108689502D8C9A71C88C08E00000240000000000000048000 000000000000000000'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-[3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin- 5-yl]phenyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(trifluoromethyl)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-[3-[2-[[cyclopropyl(oxo)methyl]amino]-5-thiazolo[5,4-b]p yridinyl]phenyl]-3-[4-(2-hydroxyethyl)-1-piperazinyl]-5-(trifluoromethyl)benza mide" }, { 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-[3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5 ,4-b]pyridin-5-yl]phenyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(trifluoromet hyl)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 "N-[3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]py ridin-5-yl]phenyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(trifluoromethyl)ben zamide" }, { 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-[3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyr idin-5-yl]phenyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(trifluoromethyl)benz amide" }, { 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-[3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin- 5-yl]phenyl]-3-[4-(2-hydroxyethyl)piperazino]-5-(trifluoromethyl)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/C30H29F3N6O3S/c31-30(32,33)21-14-20(16-23(17-21)3 9-10-8-38(9-11-39)12-13-40)27(42)34-22-3-1-2-19(15-22)24-6-7-25-28(35-24)43-29 (36-25)37-26(41)18-4-5-18/h1-3,6-7,14-18,40H,4-5,8-13H2,(H,34,42)(H,36,37,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MZVSIXAPZSLLPJ-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 { 42, 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 "610.19739447" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H29F3N6O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "610.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC1C(=O)NC2=NC3=C(S2)N=C(C=C3)C4=CC(=CC=C4)NC(=O)C5=CC(= CC(=C5)N6CCN(CC6)CCO)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 "C1CC1C(=O)NC2=NC3=C(S2)N=C(C=C3)C4=CC(=CC=C4)NC(=O)C5=CC(= CC(=C5)N6CCN(CC6)CCO)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 { 139, 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 "610.19739447" } }, 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 -1 } } }