PC-Compounds ::= { { id { id cid 70661827 }, 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 }, element { f, f, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 37, 38, 38, 38, 39 }, aid2 { 39, 39, 39, 16, 23, 30, 40, 67, 40, 16, 18, 44, 10, 24, 51, 28, 36, 37, 38, 13, 14, 15, 16, 14, 17, 41, 42, 43, 18, 19, 20, 21, 22, 23, 45, 24, 46, 26, 47, 25, 48, 25, 27, 49, 27, 50, 28, 29, 31, 32, 52, 53, 54, 33, 55, 34, 56, 35, 57, 35, 58, 36, 59, 60, 61, 62, 63, 64, 65, 66, 40 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 14, bottom 15, below 16, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 17, below 41, parity any, type tetrahedral } }, 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 }, conformers { { x { { 647, 10, -2 }, { 6104, 10, -3 }, { 747, 10, -2 }, { 6609, 10, -3 }, { 14061, 10, -4 }, { 87021, 10, -4 }, { 7836, 10, -3 }, { 50212, 10, -4 }, { 8529, 10, -3 }, { 95011, 10, -4 }, { 139386, 10, -4 }, { 50212, 10, -4 }, { 57644, 10, -4 }, { 48133, 10, -4 }, { 40702, 10, -4 }, { 5609, 10, -3 }, { 67425, 10, -4 }, { 40702, 10, -4 }, { 31762, 10, -4 }, { 70515, 10, -4 }, { 74116, 10, -4 }, { 31762, 10, -4 }, { 22702, 10, -4 }, { 80297, 10, -4 }, { 22702, 10, -4 }, { 83898, 10, -4 }, { 86988, 10, -4 }, { 96059, 10, -4 }, { 104728, 10, -4 }, { 5381, 10, -4 }, { 104745, 10, -4 }, { 113379, 10, -4 }, { 113414, 10, -4 }, { 122048, 10, -4 }, { 122066, 10, -4 }, { 130735, 10, -4 }, { 148055, 10, -4 }, { 139369, 10, -4 }, { 697, 10, -2 }, { 7836, 10, -3 }, { 57968, 10, -4 }, { 41937, 10, -4 }, { 48996, 10, -4 }, { 52128, 10, -4 }, { 31834, 10, -4 }, { 66367, 10, -4 }, { 72201, 10, -4 }, { 31834, 10, -4 }, { 17344, 10, -4 }, { 88047, 10, -4 }, { 82778, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 99381, 10, -4 }, { 113369, 10, -4 }, { 113425, 10, -4 }, { 127412, 10, -4 }, { 134728, 10, -4 }, { 126758, 10, -4 }, { 151146, 10, -4 }, { 15343, 10, -3 }, { 144964, 10, -4 }, { 133169, 10, -4 }, { 139358, 10, -4 }, { 145569, 10, -4 }, { 9239, 10, -3 } }, y { { 1732, 10, -3 }, { 366, 10, -3 }, { 0, 10, 0 }, { 86459, 10, -4 }, { 76217, 10, -4 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 94549, 10, -4 }, { 49412, 10, -4 }, { 51488, 10, -4 }, { 76298, 10, -4 }, { 78369, 10, -4 }, { 71677, 10, -4 }, { 68587, 10, -4 }, { 81459, 10, -4 }, { 86459, 10, -4 }, { 69598, 10, -4 }, { 91459, 10, -4 }, { 76112, 10, -4 }, { 60088, 10, -4 }, { 7703, 10, -3 }, { 96805, 10, -4 }, { 81251, 10, -4 }, { 58008, 10, -4 }, { 91667, 10, -4 }, { 7495, 10, -3 }, { 6544, 10, -3 }, { 61373, 10, -4 }, { 66358, 10, -4 }, { 81184, 10, -4 }, { 76358, 10, -4 }, { 61343, 10, -4 }, { 81343, 10, -4 }, { 66328, 10, -4 }, { 76328, 10, -4 }, { 81313, 10, -4 }, { 81283, 10, -4 }, { 66298, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 65486, 10, -4 }, { 68804, 10, -4 }, { 62448, 10, -4 }, { 100445, 10, -4 }, { 69913, 10, -4 }, { 5548, 10, -3 }, { 82926, 10, -4 }, { 103005, 10, -4 }, { 94788, 10, -4 }, { 79558, 10, -4 }, { 43744, 10, -4 }, { 86565, 10, -4 }, { 84263, 10, -4 }, { 75803, 10, -4 }, { 79467, 10, -4 }, { 55143, 10, -4 }, { 87543, 10, -4 }, { 63219, 10, -4 }, { 86056, 10, -4 }, { 8607, 10, -3 }, { 75908, 10, -4 }, { 84374, 10, -4 }, { 86658, 10, -4 }, { 66309, 10, -4 }, { 60098, 10, -4 }, { 66287, 10, -4 }, { 1176, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 12, 13, 15, 15, 17, 17, 18, 19, 20, 21, 22, 23, 24, 26, 27, 29, 29, 31, 32, 33, 34 }, aid2 { 10, 24, 28, 14, 17, 18, 19, 20, 21, 22, 23, 24, 26, 25, 25, 27, 27, 28, 31, 32, 33, 34, 35, 35 } } } } } }, 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 { 821, 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 3 }, { 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 5 }, { 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 '00000371E07BB980000000000000000000001800000162C000003060 C000000000005801F400001F00180800000F0CC19E1632CEF3E30600AA0325F25800920C002122 0018B9213E6C980C26B2C4F5DB84B42864DC11C8E807BCDCF2CFC0400140000200008080028000 040000000000000000'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 "2-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5 '-methoxy-spiro[cyclopropane-1,3'-indoline]-2'-one;2,2,2-trifluoroacetic acid" }, { 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 "2 '-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxy-2-spiro[1H-i ndole-3,1'-cyclopropane]one;2,2,2-trifluoroacetic acid" }, { 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 "2'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-ind azol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2 -trifluoroacetic acid" }, { 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 "2 '-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indo le-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid" }, { 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 "2 '-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxy-spiro[1H-ind ole-3,1'-cyclopropane]-2-one;2,2,2-tris(fluoranyl)ethanoic acid" }, { 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 "2-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5 '-methoxy-spiro[cyclopropane-1,3'-indoline]-2'-one;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H26N4O2.C2HF3O2/c1-31(2)15-16-4-6-17(7-5-16)25 -20-10-8-18(12-24(20)29-30-25)22-14-27(22)21-13-19(33-3)9-11-23(21)28-26(27)32 ;3-2(4,5)1(6)7/h4-13,22H,14-15H2,1-3H3,(H,28,32)(H,29,30);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZYUXNOHPUYKVBL-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "552.19843984" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H27F3N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "552.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CC1=CC=C(C=C1)C2=NNC3=C2C=CC(=C3)C4CC45C6=C(C=CC(=C6) OC)NC5=O.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CC1=CC=C(C=C1)C2=NNC3=C2C=CC(=C3)C4CC45C6=C(C=CC(=C6) OC)NC5=O.C(=O)(C(F)(F)F)O" }, { 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 { 108, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "552.19843984" } }, count { heavy-atom 40, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }