% inhibition vs. β lactamase. % inhibition. % inhibition vs. β lactamase (5µM) agg?
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- Ξένων Παπάζογλου
- 6 χρόνια πριν
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Transcript
1 Supplementary Table 5. Combined assay results for all compounds. NONAGG=non aggregator by detergent sensitive enzyme assay. AGG=Aggregator by enzyme assay AMBIG=ambiguous molecule by enzyme assay. SCATTER=Light Scattering molecule by DLS assay with (>90% confidence). SCATTER_80=Light scattering molecule by DLS assay (>80% confidence). OVERLAP=ambiguous molecule by DLS assay. NON_SCATTER=Non scattering molecule by DLS assay (>90% confidence). NONSCATTER_80=Non scattering molecule by DLS assay (>80% confidence). Smiles String FC(F)(F)S(=O)(=O)c1ccc(cc1)S(=O)(=O)C(F)(F)F N\N=C/1\C(=O)N(CC(=O)Nc2ccccc2)c3ccccc13 COc1ccc2O\C(=N\NC(=O)c3ccc(Br)cc3)\C(=Cc2c1)C(=O)N COc1ccc2C=C(C(=O)Oc2c1)c3nnc(N)s3 COc1ccc(OC)c(\C=N\Nc2nc3ccccc3[nH]2)c1 COc1cccc(OC)c1C(=O)NC2=C(C)N(C)N(C2=O)c3ccccc3 COc1ccc(N2C(=O)C3C(C2=O)C4(C)c5ccccc5C3 (C)c6ccccc46)c(c1)[N+](=O)[O-] COc1ccc(cc1OC)C2N(Cc3ccccc3)C(=O)C(=C2C(=O)C)O CCN(CC)c1ccc(\C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c(O)c1 Fc1ccc(cc1)C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2 Nc1ccc(cc1)C2(c3ccc(N)cc3)c4ccccc4c5ccccc25 CCOC(=O)C1C(CN(C(=O)c2ccc(OC)cc2)C1=O)c3ccccc3 COCCOC(=O)C1=C(C)NC2=C(C1c3ccc(OC)cc3OC) C(=O)CC(C)(C)C2 COc1ccc(cc1)C(=O)N\N=C\c2cc(Cl)ccc2O C1C=CC2C1C(Nc3ccc4ccccc4c23)c5ccccc5 CN1C(=O)N(C)C(=O)C(=Cc2ccccc2OCc3ccc (cc3)[n+](=o)[o-])c1=o COC(=O)C1=C(C)OC(=C(C#N)C1c2ccccc2)N Cdiv ID % inhibition vs. β lactamase (30µM) % inhibition (30 µm) + 0.1% TX100 % inhibition vs. β lactamase (5µM) agg? Intensity (cnt/s) scatter? NONAGG 1.25E+05 SCATTER_ NONAGG 1.11E+06 SCATTER NONAGG 1.99E+05 SCATTER_ NONAGG 1.04E+06 SCATTER AMBIG 3.13E+06 SCATTER NONAGG 1.03E+05 SCATTER_ AMBIG 4.05E+05 SCATTER NONAGG 2.23E+04 OVERLAP NONAGG 1.40E+05 SCATTER_ NONAGG 1.75E+04 OVERLAP AGG 2.65E+06 SCATTER NONAGG 1.39E+05 SCATTER_ NONAGG 9.78E+03 NON_SCATTER AGG 1.87E+05 SCATTER_ AGG 3.10E+06 SCATTER NONAGG 6.16E+05 SCATTER NONAGG 9.58E+03 NON_SCATTER
2 COC(=O)C1=C(C)N=C2S\C(=C\c3ccccc3)\C (=O)N2C1c4ccccc4Cl CCCCN1C(=N)N(CCO)c2ccccc12 CCOc1ccc(Nc2nc(Cl)nc(Nc3ccc(OC)c(OC)c3)n2)cc1 Cc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nc(C)cc(C)n3 Cc1nc(C)c(N)c(O)n1 COc1cc(cc(OC)c1OC)C2Nc3cccc4cccc(N2)c34 CN(Cc1ccccc1)C(=O)c2cccc(c2)[N+](=O)[O-] CCS(=O)(=O)CCc1nnc(NC(=O)Nc2cccc(c2)C(F)(F)F)s1 Cc1ccc(cn1)C(=O)N\N=C\c2c(O)ccc3ccccc23 Clc1ccc(CO\N=C\2/NC=Nc3nonc23)c(Cl)c1 Brc1ccc(\C=N\NC(=O)c2cccs2)cc1 O=C(N\N=C\c1cccnc1)NC23CC4CC(CC(C4)C2)C3 CC(C)c1ccc(C)cc1OCCNc2nc3N(C)C(=O)N(C)C(=O)c3n2C CC12CC3CC(C)(C1)CC(CNC(=O)c4ccc(cc4)[N+](=O)[O-])(C3)C2 CN(C)c1oc(nc1S(=O)(=O)c2ccc(C)cc2)c3ccccc3 CC(C)NC(=O)C1=Cc2ccccc2OC1=O CCOC(=O)c1c(C)nc2n(Cc3ccccc3)c4ccccc4n12 CCCOC(=O)c1ccc(NS(=O)(=O)C)cc1 Br\C(=C/c1ccccc1)\C=N\NC(=O)CNc2cccc3ccccc23 Cc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)Nc3nc(cs3)c4ccc(F)cc4 COC(=O)c1ccc(\C=N/N2CCN(CC2)c3ccccn3)cc NONAGG 1.21E+06 SCATTER NONAGG 1.44E+04 OVERLAP AGG 1.96E+06 SCATTER NONAGG 1.19E+04 NONSCATTER_ NONAGG 1.16E+04 NONSCATTER_ NONAGG 3.95E+04 OVERLAP NONAGG 9.35E+03 NON_SCATTER NONAGG 5.07E+05 SCATTER NONAGG 2.04E+05 SCATTER_ AMBIG 9.10E+03 NON_SCATTER AGG 4.28E+05 SCATTER NONAGG 1.84E+04 OVERLAP NONAGG 1.58E+05 SCATTER_ NONAGG 1.10E+06 SCATTER AGG 4.39E+05 SCATTER NONAGG 1.31E+04 NONSCATTER_ NONAGG 5.42E+05 SCATTER NONAGG 1.84E+04 OVERLAP AGG 2.31E+06 SCATTER AGG 3.05E+06 SCATTER NONAGG 3.64E+05 SCATTER COc1ccc(cc1)n2nc3CSCc3c2NC(=O)c4cccc(OC)c4OC AMBIG 2.98E+05 SCATTER_80
3 Cc1cccc(N2C(=O)C(=C(Nc3ccccc3)C2=O)Cl)c1C O=C(OCC(=O)c1ccccc1)C(c2ccccc2)c3ccccc3 [O-][N+](=O)c1ccc2NC(=O)\C (=N\N=C(\Nc3ccccn3)/c4ccccn4)\c2c AGG 3.62E+05 SCATTER AGG 1.34E+06 SCATTER NONAGG 3.27E+05 SCATTER OC(=O)CN1C(=O)CSC1=S Cc1onc(c2ccccc2Cl)c1C(=O)N3CCN(CC3)c4ccc(F)cc4 COc1cccc(\C=C\2/NC(=S)NC2=O)c1O CCc1nnc(NC(=O)c2nc[nH]n2)s1 CCOC(=O)c1c(C)c(C)sc1NC(=O)Cc2cccc3ccccc23 C\C(=N/NC(=O)c1cc(n[nH]1)C2CC2)\c3ccccc3 Fc1ccc(cc1)C(=O)Nc2nc3c(cc4CCc5cccc3c45)s2 FC1=CN(Cc2ccccc2)C(=O)N(Cc3ccccc3)C1=O Cc1ccc(cc1)C(=O)Nc2ccc(N)cc2 Cc1ccc2[nH]c3nc(N\N=C\c4c(C)cc(O)cc4O)nnc3c2c1 CCc1ccc(OCC(=O)Nc2cc(ccc2O)S(=O)(=O)CC)cc1 Brc1ccc(cc1)C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3 CCOc1ccccc1C(=O)Nc2cc(Cl)ccc2Cl CCCCOc1ccc(cc1)C(=O)C(=C2Nc3ccccc3N2)C#N CCCC(=O)Nc1sc2CC(C)CCc2c1C(=O)OCC Oc1c(Br)cc(Br)cc1\C=N\N2CCN(Cc3ccccc3Cl)CC2 O=C(OCCNC(=O)c1cccnc1)C2COc3ccccc3O2 CCOC(=O)C1=Nc2ccccc2C(=O)N1c3ccc(F)cc3F NONAGG 1.03E+04 NON_SCATTER NONAGG 2.39E+04 OVERLAP NONAGG 1.95E+04 OVERLAP NONAGG 2.33E+05 SCATTER_ AGG 1.38E+06 SCATTER NONAGG 1.88E+04 OVERLAP AGG 5.83E+04 SCATTER_ NONAGG 1.63E+05 SCATTER_ NONAGG 8.88E+03 NON_SCATTER AMBIG 2.69E+04 OVERLAP AMBIG 3.99E+04 OVERLAP AMBIG 1.31E+06 SCATTER AGG 3.40E+05 SCATTER AGG 1.03E+06 SCATTER AMBIG 1.35E+06 SCATTER NONAGG 2.46E+06 SCATTER NONAGG 4.93E+04 SCATTER_ NONAGG 1.33E+04 NONSCATTER_80
4 CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3csc(N\N=C\c4ccccc4)n AGG 8.31E+05 SCATTER Oc1cc2ccccc2cc1C(=O)N\N=C\c3oc(cc3)c4ccc(Cl)cc AGG 2.35E+05 SCATTER_80 CCOc1ccccc1NC(=O)COc2ccc(cc2)C(C)C AGG 9.54E+05 SCATTER COc1cc(OC)cc(c1)C(=O)N2c3ccccc3Sc4ccccc AGG 1.94E+05 SCATTER_80 CCOc1cc(\C=C\2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1O AGG 1.35E+06 SCATTER Cc1ccc(CC2S\C(=N\c3ccccc3)\NC2=O)cc NONAGG 4.51E+04 OVERLAP CCOc1ccc(cc1)\N=C\2/SC(CC(=O)N2Cc3ccccc3)C (=O)Nc4ccccc4OC AGG 1.78E+06 SCATTER C\C(=N/NC(=O)c1occc1)\c2ccncc NONAGG 4.96E+04 SCATTER_80 CC12COC3(CC1CCC23C)C(=O)Nc4nc5ccccc5s NONAGG 2.20E+05 SCATTER_80 OC(=O)c1cc(ccc1Cl)S(=O)(=O)NCc2occc NONAGG 1.61E+04 OVERLAP Cc1cccc(NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3)c AGG 2.59E+05 SCATTER_80 CSc1nc(NC(=O)C)n[nH] NONAGG 2.50E+04 OVERLAP COc1cc(\C=N\NC(=O)CN2c3ccccc3C(=O)c4ccccc24)ccc1O AGG 3.15E+04 OVERLAP NC(CC=C)(CC=C)c1ccc(cc1)C(N)(CC=C)CC=C NONAGG 3.05E+04 OVERLAP COc1ccc(Cl)cc1C2=N\C(=C/c3ccccc3C(F)(F)F)\C(=O)O NONAGG 1.24E+06 SCATTER COc1ccc(\C=N/NC(=O)c2cc(n[nH]2)C(C)(C)C)cc1OC NONAGG 1.25E+04 NONSCATTER_80 COc1cccc(CNCCc2cccc(Cl)c2)c1OC NONAGG 1.27E+04 NONSCATTER_80 C\C(=N/NC(=O)Cc1cccn1C)\c2cccc(Br)c NONAGG 7.71E+04 SCATTER_80 OC(=O)C1C2CCC(C2)C1C(=O)Nc3nc(cs3)c4ccc(Cl)cc NONAGG 1.66E+04 OVERLAP CCOC(=O)c1c(C)oc2ccc(O)c(CN3CCCCC3)c NONAGG 1.51E+04 OVERLAP CCOC(=O)c1c(C)oc2ccc(OCC(=O)O)cc NONAGG 1.54E+06 SCATTER CCCCNc1nc(nc2ccccc12)c3ccccc3F NONAGG 1.42E+04 OVERLAP Brc1ccc2OC3(CCCC3)N4N=C(CC4c2c1)c5cccs AGG 1.32E+04 NONSCATTER_80
5 Cc1cccc(c1)N2C(=CC(=O)NC2=O)N CN(C)Cc1ccccc1OC(=O)N(C)C Oc1cccnc1N2C(=O)C3C4CC(C=C4)C3C2=O COc1ccc(OC)c(CN2CCN(CC2)C(=O)COc3ccc(Br)cc3)c1 CC1(C)CC(=O)c2sc(NC(=O)\C=C\c3ccccc3Cl)nc2C1 Brc1ccc2N=CN(CC(=O)OCc3ccccc3)C(=O)c2c1 CCN1C(=C(SC1=S)C(=O)N2CCCCC2)N CCN(CC)Cc1c(O)ccc2C(=O)C(=C(Oc12)C(F)(F)F)c3ccc(OC)c(OC) c3 Fc1ccc(cc1)c2oc(\C=C\3/C(=O)N=C4SC(=NN4C3=N)C(F)(F)F)cc2 CCOCCOC(=O)C1=C(C)NC(=O)NC1c2cccc(Cl)c2 COC(=O)C1=C(C)N(C(=O)/C/1=C\c2ccc(OC)cc2OC)c3ccccc3F NC1=C(C#N)C(C2=C(CCCC2=O)N1c3nc[nH]n3)c4ccc(Cl)cc4Cl COc1ccc(\C=N\NC(=O)COc2ccc3C(=CC(=O)Oc3c2)C)cc1 Cc1ccc(NC(=O)CN2C(=O)N\C(=C\c3cc(C)n(c3C)c4cccc(c4)C (=O)O)\C2=O)cc1 CCCCOC(=O)CSCC(=O)Nc1cc(C)on1 COc1ccc(OC)c(\C=C\2/Sc3ncnn3C2=O)c1 COC(=O)C1=C(C(c2ccc(cc2)C(C)(C)C)n3nnnc3N1) C(=O)c4ccc(C)cc4 CCOC(=O)C1=C(C)N=C2S\C(=C/C=C/c3occc3)\C (=O)N2C1c4ccccc4 CCOc1ccc(cc1)C2N3C(=O)CSC3=NC (=C2C(=O)Nc4ccccc4)C Cc1cc(O)nc(n1)N2CCCCC2 Fc1cnc(Cl)nc1N2CCN(CC2)c3ccccc3 COC(=O)C(C)NC(=O)c1ccc(F)cc NONAGG 1.69E+04 OVERLAP NONAGG 3.71E+05 SCATTER NONAGG 7.35E+05 SCATTER NONAGG 3.77E+05 SCATTER AGG 2.22E+04 OVERLAP NONAGG 5.43E+05 SCATTER NONAGG 1.83E+04 OVERLAP NONAGG 1.03E+06 SCATTER AMBIG 1.77E+06 SCATTER NONAGG 4.23E+04 OVERLAP NONAGG 4.95E+05 SCATTER NONAGG 1.42E+05 SCATTER_ NONAGG 1.44E+06 SCATTER NONAGG 3.18E+04 OVERLAP NONAGG 2.12E+04 OVERLAP NONAGG 2.15E+04 OVERLAP AMBIG 5.20E+04 SCATTER_ NONAGG 3.99E+06 SCATTER NONAGG 2.25E+06 SCATTER NONAGG 4.76E+05 SCATTER NONAGG 5.77E+05 SCATTER NONAGG 2.02E+04 OVERLAP
6 O=C(CN(Cc1ccccc1)S(=O)(=O)c2ccccc2)NC3CC NONAGG 2.57E+04 OVERLAP CC(C)c1ccc(cc1)C(=O)CC2(O)C(=O)N(CCCC#N)c3ccccc NONAGG 2.95E+05 SCATTER_80 C[N+](C)(N)CCOCC[N+](C)(C)N NONAGG 2.51E+06 SCATTER CC(C)NC(=O)C1CCN(CC1)S(=O)(=O)c2ccc(C)cc NONAGG 3.57E+04 OVERLAP NC1=C(C#N)C(C2=C(O1)Oc3ccccc3C2=O)c4ccc(F)cc NONAGG 7.68E+05 SCATTER Cc1ccccc1N2C(=S)NC(=O)\C(=C/c3cccn3c4ccccc4)\C2=O AMBIG 6.38E+05 SCATTER CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3c(C)cccc3C NONAGG 1.50E+04 OVERLAP CCOC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)C(=O)N3CCC(CC3)C(=O) OCC NONAGG 1.17E+05 SCATTER_80 COc1cc(cc(OC)c1OC)C(=O)N2CCC(C)CC NONAGG 3.82E+05 SCATTER OC1=C(C(N(C1=O)c2ccccn2)c3ccc(Cl)cc3)C(=O)c4ccc(Cl)cc NONAGG 1.63E+04 OVERLAP CC(C)(C)C(=O)NC1CCSC1=O NONAGG 4.64E+05 SCATTER COc1ccc(cc1C)c2csc(Nc3cccc(C)n3)n AGG 9.55E+04 SCATTER_80 CC(C)C12CN3CC(CN(C1)C3c4cccnc4)(C(C)C)C2=O NONAGG 2.67E+04 OVERLAP CCc1ccccc1NC(=O)C2CCN(CC2)C(=O)c3ccc(OC)c(OC)c NONAGG 5.12E+05 SCATTER Brc1oc(cc1)C(=O)Nc2ccc3NC(=O)Nc3c NONAGG 1.09E+06 SCATTER COc1ccc2[nH]c(SCc3cccc(I)c3)nc2c AGG 1.06E+04 NON_SCATTER CN(C)c1ccc(NC(=O)c2oc3ccccc3c2)cc AGG 1.40E+04 OVERLAP COc1ccc(CC(=O)NN2C(=O)c3ccccc3N=C2c4ccccc4)cc NONAGG 2.74E+04 OVERLAP CC1=C(C(C(=C(N1)SCC(=O)Nc2ccc(Cl)c(Cl)c2)C#N)c3occc3)C(= O)N AGG 3.21E+06 SCATTER CCN1C(=O)CC(S/C/1=N\c2ccc(F)cc2)C(=O)Nc3ccc(Br)cc AGG 1.35E+04 OVERLAP CCOC(=O)c1c2CC(C)(C)OCc2sc1NC(=O)C3CC(=CCC3C(=O)O)Cl NONAGG 5.00E+04 SCATTER_80 CC(NC(=O)C(=O)NCCc1c[nH]c2ccccc12)c3ccccc AMBIG 2.10E+04 OVERLAP COc1ccc(CCNC(=O)c2sc3nc4CCCCCCc4cc3c2N)cc1OC NONAGG 1.18E+04 NONSCATTER_80
7 Cc1nc(c(N2CCOCC2)n1Cc3ccccc3)[N+](=O)[O-] CCOc1ccccc1c2cc(C(=O)Nc3ccc(cc3)S(=O)(=O)N)c4ccccc4n2 Brc1cccc(c1)C(=O)N\C(=C\c2occc2)\C(=O)Nc3ccccc NONAGG 1.59E+04 OVERLAP AGG 9.96E+05 SCATTER AGG 1.15E+05 SCATTER_80 COc1ccc(cc1C)C(=O)CSc2nc(C)cc(C)n2 CNc1ccccc1C(=O)\N=C(\N)/Nc2nc(C)c3cccc(C)c3n2 CCSc1nc(N)c2c(C)c(C)sc2n1 COc1ccccc1NC(=O)CC(NCCCN2CCOCC2)C(=O)O CC(=O)c1c(C)n(Cc2ccccc2)c(C)c1C(=O)C Cc1cc(OCC(=O)n2cnnc2N)cc(C)c1Cl COc1ccc(cc1)c2oc3ccc(NC(=O)Cc4ccc(OC)c(OC)c4)cc3n2 CCCCCNc1nc(CCCC)c2COC(C)(C)Cc2c1C#N COc1cc(NC(=O)c2sc3nc(ccc3c2N)c4ccc(F)cc4)cc(OC)c1OC COc1cc(ccc1c2oc(CO)cc2)[N+](=O)[O-] COc1ccc(cc1)C(C(=O)OCCN(C)C)c2ccccc2 Cc1cccc(OCC(=O)NCc2ccccn2)c1 COc1ccc(cc1)C(=O)C2=C(O)C(=O)N(C2c3ccccc3F)c4nnc(C)s4 COc1ccc(cc1)N2CCN(CC2)C(=O)CCCN3C(=O)c4cccc5cccc(C3=O )c45 O=C(CSc1oc(COc2ccccc2)nn1)NCCc3ccccc3 COc1cccc2c1N(C3CC(C)CCC3C2(C)C)C(=O)C COC(=O)c1ccccc1S(=O)(=O)NC(=O)c2ccccc2 COc1ccc(Br)cc1C2C(=C(N)Oc3cc4OCOc4cc23)C#N NONAGG 1.75E+04 OVERLAP NONAGG 1.50E+04 OVERLAP NONAGG 2.84E+04 OVERLAP NONAGG 1.46E+04 OVERLAP NONAGG 1.64E+04 OVERLAP NONAGG 1.17E+04 NONSCATTER_ NONAGG 2.04E+04 OVERLAP NONAGG 2.56E+05 SCATTER_ NONAGG 3.68E+06 SCATTER NONAGG 9.83E+04 SCATTER_ NONAGG 6.51E+05 SCATTER NONAGG 1.40E+04 OVERLAP NONAGG 1.61E+05 SCATTER_ NONAGG 1.98E+05 SCATTER_ NONAGG 1.05E+04 NON_SCATTER NONAGG 1.96E+06 SCATTER NONAGG 1.67E+04 OVERLAP AGG 1.91E+05 SCATTER_80
8 Oc1nc(O)c2sc3nc(cc(c3c2n1)C(F)(F)F)c4ccncc NONAGG 1.71E+04 OVERLAP CCN(CC)S(=O)(=O)c1cccc2nsnc NONAGG 1.01E+04 NON_SCATTER CN1C(=O)N(C)C(=O)C(=C1\C=C\c2ccccc2Cl)[N+](=O)[O-] NONAGG 2.06E+04 OVERLAP CCOC(=O)N1CCN(CC1)C(=O)C(=O)NN NONAGG 1.16E+06 SCATTER CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1Nc3cccc(c3)C(=O)O NONAGG 4.29E+04 OVERLAP CCOc1ccc(cc1)C2CC(=O)NC(=C2C#N)SCC(=O)Nc3cccc(C)c AGG 6.96E+04 SCATTER_80 Cc1cccc(NC2=NC(=O)\C(=C/c3cccnc3)\S2)c1Cl AMBIG 1.40E+04 OVERLAP O=C(COc1ccccc1)OC2CN3CCC2CC NONAGG 1.45E+04 OVERLAP O=C1CC(NCc2ccccc2)C(=O)N1c3ccccc NONAGG 6.32E+05 SCATTER COc1cccc(NC(=O)CCN2CC(C)OC(C)C2)c NONAGG 1.58E+05 SCATTER_80 NN1C(=O)c2ccccc2N=C1c3cccc(COc4ccccc4Br)c AGG 1.53E+04 OVERLAP Nc1nc2NC(CC(c3ccccc3)n2n1)c4ccc(Cl)cc NONAGG 4.25E+04 OVERLAP CN(C)c1ccc(NC(=O)C(=O)NCc2occc2)cc NONAGG 2.17E+05 SCATTER_80 CCC1S\C(=N\N=C(/C)\c2ccc(Br)cc2)\NC1=O AGG 3.67E+05 SCATTER CC(=O)NC1=NN(C(=O)C)C(C)(CCS(=O)(=O)c2ccc(Cl)c(Cl)c2)S NONAGG 3.70E+04 OVERLAP CCN1CCN(CC1)C(=O)C2=NNC(=O)c3ccccc23 C NONAGG 2.19E+04 OVERLAP COc1ccc(cc1)C(NC(=O)Cc2cccs2)C(=O)Nc3ccc4OCCOc4c3 C AGG 4.10E+05 SCATTER CCOc1ccccc1C(=O)Nc2c(nc3ccccn23)c4cccs4 C NONAGG 7.99E+04 SCATTER_80 [O-][N+](=O)c1cnn(c1)c2nc(cc(n2)C(F)(F)F)c3cccs3 C NONAGG 1.23E+05 SCATTER_80 Fc1ccc(CNC(=O)CSc2oc(CNC(=O)c3cccs3)nn2)cc1 C NONAGG 9.22E+03 NON_SCATTER CCC(=O)N1CCCc2cc(ccc12)S(=O)(=O)N3CCC(=CC3)c4ccccc4 C AGG 2.25E+06 SCATTER COc1ccc(cc1)C(=O)CCN2CCC(C)CC NONAGG 4.33E+03 NON_SCATTER Oc1ccc(cc1)N2C(=O)c3cc4ccccc4c(c5ccccc5)c3C2=O AGG 7.11E+05 SCATTER
9 CC(=O)Nc1sc(C(=O)C)c(C)c1C(=O)O CC(=O)OC1CC(C)(C)N(O)C(C)(C)C1 COc1ccc(cc1)C2C(C(=O)NCc3occc3)c4ccccc4C (=O)N2C5CCCCC NONAGG 5.63E+03 NON_SCATTER NONAGG 5.98E+03 NON_SCATTER C NONAGG 1.63E+05 SCATTER_80 CCOCCCNC(=O)C(NC(=O)Cc1cccs1)c2ccc(Cl)cc2 Cc1ccccc1Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)NC4CCCCC4 CCCCN(CCCNC(=O)c1cc(nc2ccccc12)c3cccs3)Cc4ccccc4 COc1ccc(NS(=O)(=O)c2ccc3N(C)C(=O)N(C)C(=O)c3c2)cc1Cl CCOc1ccccc1NC(=O)CSC2=CC(=O)N(C)c3cc(Cl)ccc23 OCCN1CNC(=Nc2nc3ccccc3s2)NC1 CCOc1cc(\C=N\NC(=O)C(=O)Nc2cccc3ccccc23)ccc1OCC=C Cc1ccc(OCCSC2=NC(=O)c3ccccc3N2)cc1 COc1ccccc1c2oc(\C=C(/NC(=O)c3ccccc3)\C (=O)NCCCn4cccn4)cc2 COc1ccc(OC)c(NC(=O)CN2C=Cc3ccccc3C2=O)c1 CCCN(CCC)C(=O)CCS(=O)(=O)c1cccc2nsnc12 Cc1ccc(cc1)C2=CN(C(=O)N2)c3ccc(Cl)cc3 CCOc1ccc(cc1)N2C(=N\C(=C/c3ccc(OC)cc3)\C2=O)SCC CN(CCNS(=O)(=O)c1ccc2N(CCc2c1)C(=O)C3CC3)Cc4ccccc4 O=C(NCC(N1CCOCC1)c2cccnc2)NC3CCCCC3 O=C1Oc2cc(OCc3ccccc3)ccc2C=C1 CN(CC(=O)N\N=C\c1ccccc1[N+](=O)[O-])c2ccccc2 C NONAGG 5.39E+04 SCATTER_80 C AGG 5.44E+04 SCATTER_80 C NONAGG 1.03E+06 SCATTER C NONAGG 1.50E+04 OVERLAP C NONAGG 1.79E+06 SCATTER NONAGG 8.63E+03 NON_SCATTER AMBIG 3.62E+05 SCATTER AGG 7.62E+05 SCATTER NONAGG 1.75E+05 SCATTER_80 C NONAGG 5.01E+04 SCATTER_80 C NONAGG 5.89E+03 NON_SCATTER C AMBIG 4.09E+05 SCATTER C NONAGG 1.63E+06 SCATTER C NONAGG 9.52E+03 NON_SCATTER C NONAGG 1.20E+04 NONSCATTER_ NONAGG 2.70E+05 SCATTER_ NONAGG 7.37E+03 NON_SCATTER NONAGG 2.59E+04 OVERLAP
10 Cc1cc(Cl)nc(Cl)c1S(=O)(=O)NC2CCCCC NONAGG 5.21E+03 NON_SCATTER COc1cccc(CNC(=O)CCNC(=O)CN2C=Cc3ccccc3C2=O)c1 C AMBIG 5.26E+06 SCATTER O=C1CCCC2=C1C(C3=C(N2)N=C(NC3=O)SCc4ccccc4) c5ccncc5 C NONAGG 2.52E+05 SCATTER_80 O=C(CN1C(=O)Nc2ccsc2C1=O)NCc3cccs3 C AMBIG 9.78E+03 NON_SCATTER COc1ccc(NC(=O)C2CCCN(C2)S(=O)(=O)c3ccc(Br)s3)cc1OC C NONAGG 3.00E+05 SCATTER_80 CCOC(=O)C1CCCN(C1)C(=O)c2oc3nc4cc(OC)ccc4cc3c2 C NONAGG 1.67E+05 SCATTER_80 CN1C(=O)N(C)c2nc(CN3CCC(Cc4ccccc4)CC3)n (Cc5ccccc5Cl)c2C1=O C NONAGG 5.88E+05 SCATTER O=C1c2ccccc2c3nc4ccncc4nc NONAGG 1.08E+05 SCATTER_80 COc1cc(cc(OC)c1OC)C(=O)NCC(=O)N\N=C/c2ccc(C)cc2O NONAGG 3.63E+05 SCATTER CCCCCCNC=C1C(=O)NC(=O)NC1=O NONAGG 1.17E+05 SCATTER_80 O=C(N1CCCCC1c2cccnc2)c3ccc(cc3)S(=O)(=O)N4CCOCC NONAGG 5.53E+03 NON_SCATTER Fc1ccc(cc1)n2nc3CS(=O)Cc3c2NC(=O)C4CC4 C NONAGG 8.73E+03 NON_SCATTER COCCNC(=O)CCS(=O)(=O)c1cccs1 C NONAGG 7.36E+03 NON_SCATTER CCCCOC(=O)C1=C(C)Nc2nnnn2C1c3ccccc3Cl C AMBIG 1.16E+04 NONSCATTER_80 [O-][N+](=O)c1c(Cl)ncnc1NCc2ccccc2 C NONAGG 1.01E+04 NON_SCATTER CSc1cccc(NS(=O)(=O)c2ccc3NC=C(C (=O)N4CCCCCC4)C(=O)c3c2)c1 C NONAGG 1.09E+04 NON_SCATTER CCOC(=O)C1=NN(C(=O)c2c(NC(=O)c3cccs3)scc12)c4ccc(C)cc4 C NONAGG 7.57E+04 SCATTER_80 Cc1cccc(C)c1OCC(=O)N\N=C\c2ccc3OCOc3c NONAGG 1.01E+06 SCATTER CC1=C(C(C(=C(C)N1)C(=O)NCc2ccccc2)c3cccc(c3)[N+](=O)[O- ])C(=O)NCc4ccccc NONAGG 5.67E+03 NON_SCATTER Clc1nc(Cl)nc(Nc2ccccc2)n NONAGG 5.11E+03 NON_SCATTER O=C(Nc1ccccc1)c2cccc(c2)S(=O) (=O)NCCC34CC5CC(CC(C5)C3)C AGG 1.09E+06 SCATTER CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(Br)cc3CCN(C (=O)C)c23)c1 C NONAGG 2.72E+05 SCATTER_80 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)N2CCC3 C NONAGG 9.00E+03 NON_SCATTER
11 (CC2)OCCO COc1ccc(Cl)cc1NC(=O)CCC(=O)Nc2ccc3nc(cc(C)c3c2) N4CCOCC4 CCN1CCN(CC1)C(=O)Cc2c([nH]c3ccc(Cl)cc23)C(=O)O FC(F)(F)c1cccc(NC(=O)Cn2ncc3C(=O)Oc4ccccc4c23)c1 C NONAGG 3.35E+05 SCATTER C NONAGG 1.01E+04 NON_SCATTER C AGG 1.87E+05 SCATTER_80 CCOC(=O)c1cn(CC(=O)Nc2cc(C)ccc2C)nn1 C NONAGG 2.58E+05 SCATTER_80 CC(=O)Nc1ccc(NC(=O)C\C(=N\NC(=O)C (=O)Nc2cccc(Cl)c2C)\C)cc NONAGG 1.14E+05 SCATTER_80 Cc1ccc(cc1)N2C(=O)c3ccc(cc3C2=O)C(=O)OCc4ccccc NONAGG 3.96E+05 SCATTER CS(=O)(=O)N1CCc2cc(ccc12)S(=O)(=O)N3CCCCC NONAGG 8.93E+03 NON_SCATTER COc1ccc(cc1)N2C(=S)Nc3cc(ccc3C2=O)C (=O)N4CCC(CC4)C(=O)N A NONAGG 7.74E+03 NON_SCATTER COc1ccccc1N2CCN(CC2)S(=O)(=O)c3ccc(Br)s3 C AGG 1.15E+06 SCATTER COc1ccc(CNC(=O)CCC2=Nc3sc4CCCCc4c3C(=O)N2)cc1 C NONAGG 1.28E+04 NONSCATTER_80 COc1ccc(NS(=O)(=O)c2cccs2)cc1 C NONAGG 2.60E+04 OVERLAP Brc1cccc(\C=C/2\Sc3ccccc3N(CC(=O)NCc4cccs4)C2=O)c1 C AMBIG 8.55E+05 SCATTER Cc1nn(C)c(C)c1S(=O)(=O)NCCc2ccc(cc2)S(=O)(=O)N C NONAGG 6.93E+03 NON_SCATTER CCN(CC)CCNC(=O)C1=CN(C)c2ccc(cc2C1=O)S(=O) (=O)N3CCOCC3 C NONAGG 9.82E+03 NON_SCATTER CCc1ccccc1NC(=O)C\C(=N\NC(=O)C(=O)NCCOC)\C NONAGG 8.16E+03 NON_SCATTER COc1cccc(\C=C/2\S\C(=N/c3ccc(C)cc3)\NC2=O)c AGG 4.23E+05 SCATTER Cc1ccccc1c2nnn(CC(=O)NCCc3ccccc3)n NONAGG 2.59E+04 OVERLAP NC1=C(SC(=S)N1c2ccc(Cl)cc2)C(=O)Nc3ccccc3 A NONAGG 3.45E+05 SCATTER Cc1cccc(C)c1NC(=S)N(CCCN2CCCC2)Cc3cccs3 C NONAGG 7.50E+03 NON_SCATTER CCCCCn1c(nc2ccccc12)C(C)NC(=O)CC C NONAGG 1.31E+04 NONSCATTER_80 O=C(N1CCc2ccccc2C1)c3cc(on3)c4cccs4 C NONAGG 1.11E+04 NONSCATTER_80
12 CC(=O)N1CCc2cc(ccc12)S(=O)(=O)NCc3ccc(C)cc3 C NONAGG 4.67E+05 SCATTER CCC(=O)N1CCN=C1SCc2cccc(c2)[N+](=O)[O-] C NONAGG 7.12E+03 NON_SCATTER CC1CCCC(NC(=O)CSCc2nc(oc2C)c3ccccc3C)C1C C NONAGG 1.73E+04 OVERLAP CSc1cccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c1 C AGG 8.13E+05 SCATTER C\C(=N\Nc1ccc(cc1)C(=O)O)\c2cc(Cl)sc2Cl K NONAGG 4.17E+05 SCATTER CCOc1cc2NC(=O)N(CCC(=O)NC(C)CC)C(=O)c2cc1OCC K NONAGG 4.96E+05 SCATTER CCOc1ccccc1N2C(=S)SC(=C2N)C(=O)Nc3ccccc3C K NONAGG 1.65E+06 SCATTER COC(=O)C1=C(NC(=S)Nc2ccccc2Br)N=NC1 K NONAGG 1.71E+04 OVERLAP Cc1ccc(CNC(=O)CC(C(=O)N2CCc3ccccc23)n4ccnc4)cc1 K NONAGG 2.79E+04 OVERLAP Cc1nc(N2CCOCC2)c3c(C)c(sc3n1)C(=O)NCc4ccccc4Cl K NONAGG 5.35E+04 SCATTER_80 CCOc1ccccc1NC(=O)CN2CCN(CC(=O)Nc3ccccc3OC)CC2 K NONAGG 1.13E+06 SCATTER Cc1ccc(Cn2nnc3C(=O)N(Cc4cc(C)ccc4C)C=Nc23)cc1 C AGG 3.67E+05 SCATTER O=C(Nc1ccc2ccccc2c1)N3CCN(CC3)C(=O)c4occc4 K NONAGG 1.18E+04 NONSCATTER_80 Cc1ncc(CO)c2C=C(C(=O)Nc3ccc(F)cc3F)C(=N)Oc12 K NONAGG 2.23E+06 SCATTER CCCN1C(=S)Nc2cc(ccc2C1=O)C(=O)NCCN(C)C K NONAGG 1.88E+04 OVERLAP CC1CCCCN1C(=O)c2ccc(Sc3ccc(F)cc3)c(c2)[N+](=O)[O-] K AGG 1.79E+06 SCATTER CC(C)CCN(C)C1CCN(CC1)S(=O)(=O)c2ccc(Cl)cc2 K NONAGG 2.12E+04 OVERLAP Cc1c(sc2ncnc(N3CCN(CC3)c4ccccn4)c12)C(=O)Nc5ccccc5F K NONAGG 2.45E+06 SCATTER CCCN(CCC)CCCNC(=O)C1=NN(C (=O)c2ccccc12)c3cccc(OC)c3 K NONAGG 2.02E+04 OVERLAP COc1ccc(cc1)n2nnc3C(=O)N(CC(=O)Nc4ccccc4OC)C=Nc23 C NONAGG 1.14E+05 SCATTER_80 Cc1ccsc1\C=N\Nc2nc3ccccc3s2 K AGG 1.26E+06 SCATTER Cc1ncc(CO)c2C=C(C(=O)N)\C(=N\c3ccc(cc3)C(F)(F)F)\Oc12 K NONAGG 7.95E+04 SCATTER_80 COc1ccc(CCN2C(=O)c3sccc3N=C2SCC(=O)Nc4cc(C)on4)cc1OC K NONAGG 1.47E+06 SCATTER
13 [O-][N+](=O)c1cc(ccc1N2CCN(CC2)c3ccccn3)C(=O)NCc4cccs4 CCCCSCCCNC(=O)Nc1ccc(Cl)c(Cl)c1 CCOC(=O)C(NC(=O)C1CCCN1C(=O) OCc2ccccc2)C(=O)OCC 0739 K AGG 2.10E+06 SCATTER K AGG 5.91E+05 SCATTER K NONAGG 5.12E+04 SCATTER_80 CN1CCN(Cc2nc3N(C)C(=O)NC(=O)c3n2CCc4ccccc4)CC1 COc1ccc(\C=C\2/N=C(OC2=O)c3occc3)c(OC)c1OC CSC1=Nc2c(sc3ccc(cc23)[N+](=O)[O-])C(=O)N1Cc4occc4 COc1cccc(NC(=O)CSC2=Nc3ccsc3C(=O)N2C4CCCCC4)c1 COc1ccc(cc1)N2C(=Nc3[nH]ncc3C2=O)SCC (=O)Nc4ccc(C)cc4 CN(C)C(=O)N1CCC(CC1)C(=O)N2CCC3(CC2)OCCO3 CCOc1ccccc1NC(=O)c2sc3nc(C)nc(N4CCC(C)CC4)c3c2C Cc1ccc(NC(=O)C(=O)c2c(C)[nH]c3ccccc23)cc1C CCOc1ccccc1\C=C\2/N=C(OC2=O)c3cc(OC)cc(OC)c3 Fc1ccc(NC(=O)CSC2=Nc3c(sc4ccccc34)C (=O)N2CC5CCCO5)cc1 COc1ccc(OC)c(c1)[N+]2=C3SCCCN3C(O) (C2)c4ccc(cc4)[N+](=O)[O-] COC(=O)c1ccc(N2CCc3ccccc23)c(c1)[N+](=O)[O-] COc1ccc(CCNC(=O)CN2N=C(CCC2=O)c3ccc(Cl)cc3)cc1OC Nc1c(sc2nc3CCCCc3c(c4occc4)c12)C(=O)Nc5ccccc5 COc1ccc(cc1)c2nnc3ccc(SCC(=O)Nc4ccccc4C)nn23 CC(C)c1ccc(\C=C/2\N=C(OC2=O)c3cccc(c3C)[N+](=O)[O-])cc1 CCOc1cccc2C3NC(=S)NC(C)(Oc12)C3C(=O)Nc4ccc(C)cc4C Cc1cccc(c1C)n2nc3CS(=O)(=O)Cc3c2NC(=O)c4cccc(Br)c4 C NONAGG 1.22E+04 NONSCATTER_80 K NONAGG 9.78E+05 SCATTER K NONAGG 6.45E+05 SCATTER K AGG 1.50E+06 SCATTER K NONAGG 1.21E+05 SCATTER_80 K NONAGG 1.44E+04 OVERLAP K NONAGG 1.24E+06 SCATTER C AGG 3.20E+04 OVERLAP K NONAGG 3.25E+05 SCATTER K NONAGG 1.20E+05 SCATTER_80 K NONAGG 1.75E+04 OVERLAP K AGG 2.41E+06 SCATTER K NONAGG 1.65E+04 OVERLAP K AMBIG 1.40E+06 SCATTER C NONAGG 4.41E+04 OVERLAP K AMBIG 2.87E+06 SCATTER K NONAGG 2.74E+04 OVERLAP K NONAGG 2.22E+04 OVERLAP
14 FC(F)(F)c1ccc(\C=C\2/Sc3ccccc3NC2=O)cc1 K AMBIG 1.08E+06 SCATTER COCCNC(=O)CCS(=O)(=O)Cc1cccc(Cl)c1 K NONAGG 1.61E+04 OVERLAP COc1ccc(cc1)n2cnc3cc(ccc23)C(=O)NCC4CCCO4 K NONAGG 1.23E+04 NONSCATTER_80 Fc1ccc(cc1)n2ncc3C(=O)N(CC(=O)N4CCN(CC4) c5ccccc5)c=nc23 C AGG 5.21E+05 SCATTER CCOc1cccc2C=C(C(=O)Nc3cccc(c3) C(F)(F)F)\C(=N\c4ccc(cc4)C(=O)O)\Oc12 K AGG 3.26E+04 OVERLAP CCN(CC)C(=O)CSC1=Nc2ccccc2C3=NC (Cc4c[nH]c5ccccc45)C(=O)N13 K NONAGG 1.44E+04 OVERLAP COCCNS(=O)(=O)c1ccc(Oc2ccc(cc2)S(=O)(=O) NCCOC)cc1 K NONAGG 1.23E+04 NONSCATTER_80 Cc1cc(C)c(c(C)c1)S(=O)(=O)NCc2ccc(cc2)C(=O)O K NONAGG 1.41E+04 OVERLAP CCCCOc1ccc(cc1)C(C)NC(=O)C2CCCN(C2)S(=O)(=O)CCC K NONAGG 7.65E+03 NON_SCATTER CCN(CC)CCCNC(=O)c1sc2ncnc(N(C)c3ccccc3)c2c1C K NONAGG 1.90E+04 OVERLAP NS(=O)(=O)c1ccc(N\N=C(\c2ccccc2)/c3ccc(Br)cc3)cc1 K AGG 1.97E+06 SCATTER COc1ccc(N2C(=O)N(CC(=O)NCc3ccc(C)cc3) c4ccccc4c2=o)c(oc)c1 K NONAGG 1.99E+04 OVERLAP CC1CN(CCN1c2cccc(C)c2)C(=O)CCN3C (=S)Nc4cc5OCOc5cc4C3=O K AGG 1.33E+06 SCATTER Cc1cccc(Nc2nc(C)nc3sc4CCCc4c23)c1 K NONAGG 4.54E+04 OVERLAP CCOc1ccc(NC(=O)CN2C(=O)C3(OCCCO3)c4ccccc24)cc1 K NONAGG 5.85E+05 SCATTER COCCN(C(C)c1cccnc1)C(=S)Nc2cccc(OC)c2 K NONAGG 1.44E+04 OVERLAP CCOC(=O)CNC(=O)C1=CN(C(=O)c2ccccc12)c3ccc(C)c(C)c3 K NONAGG 1.67E+04 OVERLAP Oc1ccc(cc1)\N=C\c2cc(ccc2O)[N+](=O)[O-] 000L NONAGG 4.35E+05 SCATTER [O-][N+](=O)c1ccc(cc1)c2ccc(cc2)\N=C\c3ccccc AMBIG 7.12E+05 SCATTER [O-][N+](=O)c1ccccc1C(=O)Nc2nc(cs2)c3ccc4ccccc4c AGG 2.74E+06 SCATTER Clc1ccc(cc1)c2csc(n2)\C(=C\c3cccnc3)\C#N NONAGG 2.04E+05 SCATTER_80 Clc1ccc(cc1)c2csc(NC(=O)c3cccc(Cl)c3)n AGG 2.03E+06 SCATTER [O-][N+](=O)c1ccc(N\N=C\c2ccc(Cl)cc2)c(c1)[N+](=O)[O-] NONAGG 1.85E+06 SCATTER
15 Oc1ccc2ccccc2c1\C=C\3/C(=O)Nc4ccccc34 Oc1ccc(Br)cc1\C=N\NC(=O)c2ccc(Cl)cc2Cl CC(C)(C)c1ccc(cc1)c2nnc(NC(=O)c3cccs3)s NONAGG 5.88E+03 NON_SCATTER AGG 1.51E+06 SCATTER AGG 1.20E+06 SCATTER COC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2)C(=O)OC)C COc1ccc(N=Nc2c(O)ccc3ccccc23)c(c1)[N+](=O)[O-] [O-][N+](=O)c1ccc2NC(=O)C(=C(c3ccccc3)c2c1)C (=O)\C=C\c4ccccc4 COc1ccc(cc1)N=Nc2c(O)ccc3ccccc23 Oc1ccc(cc1)\N=C\c2ccc(cc2)[N+](=O)[O-] Oc1ccc(Cl)cc1\C=N/NC(=O)c2cccs2 Clc1ccccc1c2nnc(NC(=O)c3cccs3)s2 CCOC(=O)C1=C(C)NC(=C(C1c2oc(cc2)c3ccc(Cl)cc3)C (=O)OCC)C Clc1ccc(cc1)C2=N\C(=C/Nc3ccc(Br)cc3)\C(=O)O2 Oc1ccc(Br)cc1\C=N\NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-] CN(C)c1ccc(Sc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 Oc1ccc(N=Nc2ccc(cc2)[N+](=O)[O-])c3ccccc13 Oc1ccc(Br)cc1\C=N\c2nc(cn2\N=C\c3ccccc3)c4ccccc4 Oc1ccccc1\C=N\NC(=O)c2cccc(c2)[N+](=O)[O-] [O-][N+](=O)c1ccc(NN=C2C(=O)c3ccccc3C2=O)c(c1)[N+](=O)[O-] CC12CCC3C(CCc4cc(O)ccc34)C1CCC2(O)C#C Brc1ccc(cc1)c2nnc(NC(=O)c3cccs3)s2 Cc1ccccc1Nc2nc(cs2)c3ccc(Cl)cc NONAGG 2.56E+04 OVERLAP NONAGG 1.35E+06 SCATTER AGG 2.61E+06 SCATTER NONAGG 2.27E+06 SCATTER NONAGG 8.02E+03 NON_SCATTER AGG 4.36E+05 SCATTER AGG 5.20E+03 NON_SCATTER AGG 3.25E+06 SCATTER NONAGG 1.15E+06 SCATTER AGG 6.49E+04 SCATTER_ AGG 4.94E+05 SCATTER AGG 9.93E+05 SCATTER AMBIG 3.63E+06 SCATTER AGG 6.00E+04 SCATTER_ AGG 5.89E+05 SCATTER NONAGG 4.14E+03 NON_SCATTER AGG 1.69E+04 OVERLAP AGG 1.74E+06 SCATTER
16 [O-][N+](=O)c1ccc(Cl)c(N\C=C\2/N=C(OC2=O)c3ccc(Cl)cc3)c AMBIG 3.08E+05 SCATTER Cc1ccc(cc1)c2csc(Nc3ccccc3Cl)n AGG 3.57E+06 SCATTER Clc1ccc(Sc2ccccc2\C=C/3\SC(=O)NC3=O)cc AGG 8.48E+05 SCATTER Oc1ccc2ccccc2c1C=C3C(=O)NC(=O)NC3=O NONAGG 7.57E+03 NON_SCATTER Oc1ccccc1\C=N\Nc2nnc3c4ccccc4n(Cc5ccccc5)c3n AMBIG 1.81E+05 SCATTER_80 Oc1ccccc1\C=N\NC(=O)C(=O)N\N=C\c2ccccc2O AGG 3.82E+05 SCATTER COc1ccc(\C=N\Nc2nc(cs2)c3ccc(Cl)cc3)cc AGG 1.64E+06 SCATTER COC(=O)C1=C(C)NC(=C(C1c2ccc(Cl)cc2Cl)C(=O)OC)C NONAGG 6.20E+04 SCATTER_80 CC(C)(C)c1cc(Cl)c(O)c(c1)\N=C\c2ccccc2O NONAGG 2.46E+04 OVERLAP Oc1c(Cl)cc(Cl)cc1\C=N\NC(=O)c2cccc(c2)[N+](=O)[O-] AGG 8.23E+04 SCATTER_80 [O- ][N+](=O)c1cccc(\C=C\C2=N\C(=C\Nc3ccc4ccccc4c3)\C(=O)O2)c AGG 1.83E+06 SCATTER COC(=O)c1cc(N\N=C\2/C(=O)C=Cc3ccccc23)cc(c1)C(=O)OC NONAGG 1.19E+05 SCATTER_80 Clc1ccc(COc2ccc(\C=C/3\NC(=S)NC3=O)cc2)c(Cl)c NONAGG 2.28E+06 SCATTER Oc1ccccc1\C=N\N=C\C=C\c2ccccc AGG 9.02E+05 SCATTER Oc1ccccc1\C=N\N=C/2\C(=O)Nc3ccccc NONAGG 7.76E+04 SCATTER_80 Oc1ccc(cc1\C=N\NC(=O)c2cccs2)[N+](=O)[O-] NONAGG 3.06E+05 SCATTER_80 Cc1ccc(cc1)c2csc(n2)\C(=C\c3cccc(c3)[N+](=O)[O-])\C#N NONAGG 1.94E+06 SCATTER COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)O)C NONAGG 5.08E+03 NON_SCATTER Oc1ccc(Br)cc1\C=N\NC(=O)c2cccc(Cl)c AGG 2.37E+06 SCATTER CN(C)c1ccc(\C=C(/NC(=O)c2ccccc2)\C(=O)N\N=C\c3ccccc3O)cc AGG 1.37E+06 SCATTER Oc1ccc(cc1)\N=C\c2ccc(OCc3ccccc3)cc AMBIG 4.06E+05 SCATTER OC1=NC(=NC(=O)/C/1=C/c2ccc(O)cc2)S NONAGG 6.41E+03 NON_SCATTER Brc1ccc2NC(=O)\C(=N/c3ccc4ccccc4c3)\c2c AGG 7.19E+05 SCATTER
17 AGG 2.94E+06 SCATTER AMBIG 9.82E+04 SCATTER_ AGG 9.70E+05 SCATTER Oc1ccccc1\C=N\n2c3ccccc3c4ccccc24 [O-][N+](=O)c1ccc(N\N=C/2\C(=O)Nc3ccc(Br)cc23)c(c1)[N+](=O)[O- ] Brc1ccc(cc1)c2csc(N\N=C\c3ccccc3)n Oc1ccc2ccccc2c1\C=N\c3ccc(C=C)cc3 CC1=C(C(NC(=O)N1)c2cccc(c2)[N+](=O)[O-])C(=O)OCc3ccccc3 Cn1cc(\C=N/NC(=O)c2cccs2)c3ccccc13 CC1=NN(C(=O)/C/1=N/Nc2cccc(c2)C(=O)O)c3nc(cs3)c4ccc(Cl)cc4 Oc1ccc(cc1)\N=C\2/C(=O)Nc3ccccc23 [O-][N+](=O)c1ccc(\C=N\NC(=O)c2cc (n[nh]2)c3ccc(occ4ccccc4)cc3)cc1 O=C(N\N=C\c1cccc(OCc2ccccc2)c1)c3cccs3 Ic1ccc(cc1)c2csc(NC(=O)\C=C\c3ccccc3)n2 O=C(Nc1nc(cs1)c2ccc3ccccc3c2)c4ccccc4 CN(C)c1ccc(\C=N\Nc2nc(cs2)c3ccc(Br)cc3)cc1 OC(=O)c1ccc(cc1)\N=C\c2cc(Br)ccc2O [O-][N+](=O)c1ccc(cc1)c2csc(N\N=C\c3ccccc3)n2 Oc1ccc(Br)cc1\C=C\2/C(=O)Nc3ccccc23 CC(=O)Nc1ccc(N\N=C\2/C(=NN(C2=O) c3nc(cs3)c4ccc(cl)cc4)c)cc1 Oc1ccccc1\C=N\NC(=O)COc2ccc(Cl)cc2 O=C(N\N=C\c1c[nH]c2ccccc12)c3cc(n[nH]3)c4ccc (OCc5ccccc5)cc4 Oc1c(Br)cc(Br)cc1\C=N\NC(=O)c2cccs2 Brc1ccc(cc1)c2csc(NC(=O)c3cccs3)n AGG 2.13E+06 SCATTER NONAGG 1.30E+04 NONSCATTER_ NONAGG 9.76E+05 SCATTER NONAGG 1.87E+05 SCATTER_ NONAGG 9.70E+03 NON_SCATTER AGG 2.73E+05 SCATTER_ AGG 1.30E+06 SCATTER AGG 1.97E+06 SCATTER AGG 2.19E+06 SCATTER AGG 6.23E+05 SCATTER NONAGG 4.43E+04 OVERLAP AMBIG 5.06E+05 SCATTER AGG 2.97E+05 SCATTER_ NONAGG 1.97E+06 SCATTER AGG 3.36E+05 SCATTER AGG 1.26E+06 SCATTER AGG 5.21E+05 SCATTER AGG 9.36E+05 SCATTER
18 O=C(Nc1nc(cs1)c2ccc3ccccc3c2)c4cccs AGG 3.00E+06 SCATTER [O-][N+](=O)c1cccc(c1)C(=O)Nc2nc(cs2)c3ccc(Cl)c(Cl)c AGG 9.22E+04 SCATTER_80 Clc1ccc(\C=N\NC(=O)c2cccs2)c(Cl)c NONAGG 1.49E+06 SCATTER CC1=NN(C(=O)/C/1=N/Nc2ccc(cc2)C(=O)O)c3nc(cs3)c4ccc(C)cc NONAGG 6.57E+05 SCATTER CCCCCCc1cc(\C=C\2/C(=O)Nc3ccccc23)c(O)cc1O AGG 7.67E+05 SCATTER Oc1ccc(Br)cc1\C=N\NC(=O)CNC(=O)c2cccs AMBIG 2.20E+05 SCATTER_80 [O-][N+](=O)c1ccc(Cl)c(c1)C2=N\C(=C/c3ccc(Br)cc3)\C(=O)O NONAGG 2.70E+04 OVERLAP [O-][N+](=O)c1cccc(\C=C(/NC(=O)c2cccs2)\C(=O)Nc3ccccc3Br)c AGG 1.64E+06 SCATTER Oc1ccc2ccccc2c1\C=N\NC(=O)c3cc(n[nH]3)c4ccc5ccccc5c AGG 2.98E+06 SCATTER Clc1ccc(cc1)c2cc([nH]n2)C(=O)N\N=C\c3c[nH]c4ccccc AGG 1.11E+06 SCATTER Oc1ccccc1\C=N\NC(=O)c2cc(n[nH]2)c3ccc(Cl)cc3Cl AGG 5.16E+05 SCATTER Clc1ccc(COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc NONAGG 3.90E+05 SCATTER Clc1ccc(NC2=NC(=O)\C(=C/3\C(=O)Nc4ccccc34)\S2)cc AGG 7.99E+05 SCATTER COC(=O)C1=C(C)NC(=C(C1c2oc(cc2)c3cc(Cl)ccc3Cl)C(=O)OC)C AGG 1.80E+06 SCATTER CC(C)(C)c1cc(C=C2C(=O)NC(=O)NC2=O)cc(c1O)C(C)(C)C AGG 4.47E+05 SCATTER CCOC(=O)c1ccc(cc1)N2C(=Nc3ccccc3C2=O)\C=C/4\C (=O)Nc5ccccc AMBIG 3.37E+04 OVERLAP Oc1ccc(\C=C\2/C(=O)ON=C2c3ccc(Cl)cc3)cc AGG 1.29E+04 NONSCATTER_80 Oc1ccc(Nc2nc(cs2)c3ccc(Cl)cc3)cc AGG 3.92E+05 SCATTER OC(=O)c1ccc(cc1)\N=C\c2ccc(OCc3ccccc3)cc NONAGG 1.56E+05 SCATTER_80 Oc1ccc(Br)cc1\C=N\NC(=O)c2cc(n[nH]2)c3cccs AGG 1.67E+06 SCATTER Oc1ccc(Br)cc1\C=N\NC(=O)C2=NNC(=O)C=C NONAGG 1.73E+05 SCATTER_80 [O-][N+](=O)c1ccc(NNC(=O)c2cccs2)c(c1)[N+](=O)[O-] NONAGG 6.67E+03 NON_SCATTER Clc1ccc(CN2C(=O)N\C(=C/c3ccc(OCc4ccccc4)cc3)\C2=O)cc AGG 2.82E+05 SCATTER_80
19 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Oc3ccccc3)c2) C(=O)OCC)C CCOC(=O)c1ccc(cc1)c2oc(\C=C\3/C(=O)Nc4ccc(Br)cc34)cc2 Cc1cccnc1Nc2nc(cs2)c3ccc(O)c(O)c3 Clc1ccc(COc2ccc(cc2)C(=O)N\N=C\c3c[nH]c4ccccc34)cc1 Brc1ccc(OCC(=O)N\N=C\c2ccc(OCc3ccccc3)cc2)cc1 Oc1ccccc1\C=C(/NC(=O)c2ccccc2)\C(=O)N\N=C\c3ccc(cc3)[N+](= O)[O-] Oc1ccc(\C=N\NC(=O)CSc2nnc(c3ccc(Cl)cc3)n2c4ccccc4)cc1O Clc1ccc(cc1)\N=C/2\C(=O)Nc3ccc(Br)cc23 Oc1ccc(Cl)cc1\C=C\2/C(=O)NC(=S)N(C2=O)c3cccc(Br)c3 Clc1ccc(Cn2cc(\C=C/3\NC(=O)NC3=O)c4ccccc24)cc1 CN(C)c1ccc(\C=C\2/C(=NN(C2=O)c3nc(cs3)c4ccc(Cl)cc4)C)cc1 OC(=O)COc1ccc(Br)cc1\C=C\2/C(=O)Nc3ccc(Br)cc23 NS(=O)(=O)c1ccc(Nc2nc(cs2)c3ccc(O)c(O)c3)cc1 Oc1c(\C=N\c2ccc3c(oc4ccccc34)c2)cc(Br)cc1[N+](=O)[O-] Cc1ccc(OCc2ccc(cc2)C(=O)N\N=C\c3ccccc3O)cc1 [O-][N+](=O)c1ccc2NC(=O)\C(=N\N=C/c3ccccc3)\c2c1 [O-][N+](=O)c1cc(\C=N\NC(=O)c2cccs2)ccc1Cl OC(=O)c1ccc(cc1)N2C(=Nc3ccccc3C2=O)C=C4C(=O)Nc5ccccc45 Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Br Clc1ccc(Sc2oc(\C=C/3\NC(=O)NC3=O)cc2Br)cc1 COC(=O)C1=C(C)NC(=C(C1c2cccc(O)c2)C(=O)OC)C COC(=O)c1ccc(\C=C\2/C(=O)Nc3ccc(Br)cc23)cc AGG 2.27E+06 SCATTER NONAGG 3.96E+04 OVERLAP AGG 3.70E+05 SCATTER AGG 1.82E+06 SCATTER NONAGG 6.17E+04 SCATTER_ AMBIG 1.58E+06 SCATTER AGG 2.44E+05 SCATTER_ AGG 4.38E+05 SCATTER NONAGG 9.94E+05 SCATTER AMBIG 2.79E+04 OVERLAP AMBIG 4.03E+06 SCATTER AGG 1.42E+04 OVERLAP AGG 1.50E+04 OVERLAP AGG 2.40E+04 OVERLAP AGG 1.14E+06 SCATTER NONAGG 1.19E+05 SCATTER_ AGG 1.67E+05 SCATTER_ NONAGG 1.57E+04 OVERLAP NONAGG 6.35E+04 SCATTER_ AGG 4.69E+05 SCATTER NONAGG 7.39E+03 NON_SCATTER AMBIG 6.05E+05 SCATTER
20 CCOc1ccc(\C=C/2\C(=O)Nc3ccccc23)cc1 CN(C)c1ccc(\C=C(\NC(=O)c2ccccc2Cl)/C(=O)N\N=C\c3ccccc3O)cc 1 Clc1ccc(\C=N\NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 Oc1ccc(Br)cc1\C=N\c2cccc3ccccc23 [O-][N+](=O)c1ccc(Cl)c(\C=N\NC(=O)c2cccs2)c1 O=C(Nc1nnc(CSCc2ccccc2)s1)c3cccs3 CC(C)Oc1ccc(cc1)c2cc([nH]n2)C(=O)N\N=C\c3ccccc3O OC(=O)c1ccc(Nc2nc(cs2)c3ccc(Cl)cc3)cc1 [O-][N+](=O)c1cccc(COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Br)c1 CCOc1ccc(Br)c(\C=C\2/C(=O)Nc3ccc(Br)cc23)c AGG 9.90E+05 SCATTER AGG 3.30E+06 SCATTER AMBIG 7.55E+05 SCATTER AGG 3.47E+06 SCATTER AGG 6.08E+04 SCATTER_ AGG 3.16E+05 SCATTER AGG 7.25E+05 SCATTER NONAGG 9.20E+03 NON_SCATTER AGG 7.48E+05 SCATTER AGG 1.88E+05 SCATTER_ AGG 5.32E+05 SCATTER AGG 2.74E+06 SCATTER AGG 1.02E+06 SCATTER NONAGG 6.28E+05 SCATTER AGG 6.99E+04 SCATTER_ NONAGG 6.22E+03 NON_SCATTER AGG 3.49E+05 SCATTER AGG 1.58E+06 SCATTER Cn1cc(C(=O)N\N=C\c2ccccc2O)c3ccccc13 [O- ][N+](=O)c1cccc(c1)C(=O)Oc2ccc(\C=N\NC(=O)c3cccc(Br)c3)cc2 [O-][N+](=O)c1ccc(N\N=C\c2ccc3NCCCc3c2)c(c1)[N+](=O)[O-] CC1(C)CC(=O)C(=CNc2ccc(Oc3ccc(Br)cc3)cc2)C(=O)C1 Oc1ccc(\C=N\NC(=O)c2cc(n[nH]2)c3ccc4ccccc4c3)cc1O CC1(C)CC(=O)C2=C(C1)Nc3ccccc3NC2c4cccc(c4)[N+](=O)[O-] CN(C)c1ccc(Nc2nc(cs2)c3ccc(Cl)cc3)cc1 Clc1ccc(cc1)c2csc(NCc3ccccc3)n2 [O- ][N+](=O)c1ccccc1N2C(=Nc3ccccc3C2=O)\C=C\4/C(=O)Nc5ccccc4 5 Brc1ccc2NC(=O)\C(=C/c3cccc(OCC=C)c3)\c2c1 O=C1Nc2ccccc2/C/1=C/NCCc3ccccc3 Clc1ccc(COc2ccc(\C=N\NC(=O)C(=O)Nc3cccc(Br)c3)cc2)cc NONAGG 2.82E+06 SCATTER AGG 2.88E+06 SCATTER NONAGG 8.12E+03 NON_SCATTER AGG 1.01E+06 SCATTER
21 Oc1ccccc1\N=C\c2ccc(OC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O- ])cc AMBIG 8.88E+05 SCATTER Oc1ccc(Cl)cc1\N=C\c2cccc(c2)[N+](=O)[O-] NONAGG 1.38E+06 SCATTER [O- ][N+](=O)c1ccc(Cl)c(\C=N\NC(=O)c2cc(n[nH]2)c3ccc4ccccc4c3)c AGG 1.89E+05 SCATTER_80 Clc1ccc(COc2ccc(Br)cc2C=C3C(=O)NC(=O)NC3=O)cc AGG 1.39E+06 SCATTER CC1=NOC(=O)/C/1=C/c2ccc(OCc3ccc(Cl)cc3)cc AGG 1.27E+05 SCATTER_80 CC1=C(C(C(=C(C)N1)C(=O)OCC=C)c2cccc (c2)[n+](=o)[o-])c(=o)occ=c AGG 1.30E+06 SCATTER Oc1ccc2ccccc2c1\C=N\S(=O)(=O)c3ccc(Cl)cc NONAGG 1.15E+05 SCATTER_80 CSc1ccc(\C=C\2/C(=O)Nc3ccc(Br)cc23)cc AGG 1.57E+06 SCATTER Clc1ccc(CN\C=C\2/C(=O)Nc3ccccc23)cc AGG 8.34E+05 SCATTER [O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Oc2ccc(cc2)C (=O)OCc3ccccc AGG 8.70E+05 SCATTER Oc1c(I)cc(I)cc1\C=N\c2ccc(cc2)[N+](=O)[O-] AGG 7.58E+05 SCATTER Oc1ccc(cc1\C=N\c2ccc3nc(oc3c2)c4ccc5ccccc5c4)[N+](=O)[O-] NONAGG 8.98E+04 SCATTER_80 Oc1ccc(\C=N\NC(=O)c2cc(n[nH]2)c3ccc(OCc4ccccc4)cc3)cc AGG 2.08E+05 SCATTER_80 Cn1cc(C=C2C(=O)NC(=S)NC2=O)c3ccccc AGG 4.95E+05 SCATTER Oc1ccccc1\C=N\N=C\2/NC(=O)C(Cc3ccc(Cl)cc3)S AGG 1.07E+06 SCATTER CC1=C(C(C(=C(C)N1)C(=O)OCC=C)c2cccc(Cl)c2)C(=O)OCC=C AGG 1.18E+06 SCATTER NC(=N)Nc1nc(cs1)c2ccc(O)c(O)c AGG 2.74E+04 OVERLAP COc1cc(\C=C\2/C(=O)Nc3ccc(Br)cc23)cc(Cl)c1O AGG 2.39E+04 OVERLAP Cc1ccc(CN\C=C\2/C(=O)Nc3ccccc23)cc NONAGG 3.35E+04 OVERLAP O=C(Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1)\C=C/c3ccccc AMBIG 1.53E+05 SCATTER_80 OC(=O)c1ccc(cc1)\N=C\c2ccc(OCc3ccc(Br)cc3)cc AMBIG 1.72E+05 SCATTER_80 Oc1ccc(Cl)cc1\N=C\c2cc(Cl)cc(Cl)c2O NONAGG 3.26E+04 OVERLAP Oc1ccc(Cl)cc1\N=C\c2ccc(Cl)c(c2)[N+](=O)[O-] NONAGG 1.73E+06 SCATTER
22 Oc1ccc(Br)cc1\C=N\c2cccc3C(=O)NNC(=O)c23 [O-][N+](=O)c1cccc(c1)C2Nc3ccc(Cl)cc3C4C=CCC24 [O-][N+](=O)c1cccc(\C=C\2/N=C(OC2=O)c3ccc(Cl)c(Cl)c3)c AGG 5.96E+05 SCATTER AGG 1.38E+06 SCATTER K NONAGG 1.25E+05 SCATTER_80 K AMBIG 6.92E+04 SCATTER_ NONAGG 1.33E+05 SCATTER_ AMBIG 7.84E+04 SCATTER_ AGG 6.84E+03 NON_SCATTER K AMBIG 1.32E+05 SCATTER_80 K AGG 1.96E+06 SCATTER AMBIG 1.17E+05 SCATTER_ AGG 2.75E+06 SCATTER NONAGG 3.44E+05 SCATTER K AGG 1.40E+04 OVERLAP K AGG 1.83E+06 SCATTER AMBIG 2.28E+05 SCATTER_ AGG 5.44E+05 SCATTER C AGG 2.24E+06 SCATTER K AMBIG 5.45E+05 SCATTER K AMBIG 4.85E+04 SCATTER_ NONAGG 1.23E+04 NONSCATTER_ AGG 2.52E+06 SCATTER [O-][N+](=O)c1cccc(\C=C\2/C(=O)Nc3ccccc23)c1 [O- ][N+](=O)c1ccccc1C2=N\C(=C/c3ccc(OCc4ccccc4)cc3)\C(=O)O2 [O-][N+](=O)c1ccccc1\C=N\N=C\2/C(=O)Nc3ccccc23 O=C1OC2(CCCC2)OC(=O)C1=Cc3ccc(OCc4ccccc4)cc3 Clc1ccc(cc1)C2=N\C(=C/c3cccc(Br)c3)\C(=O)O2 CC(C)c1ccc(\C=C\2/C(=O)Nc3ccccc23)cc1 Oc1ccccc1\C=N\NC(=O)CNc2c(Br)cc(Cl)cc2Br Oc1ccc(Cl)cc1\C=N\NC(=O)\C(=C\c2ccccc2)\NC(=O)c3ccccc3 Clc1ccc(\C=C\C(=O)c2cccs2)cc1 [O-][N+](=O)c1cc(N\C=C/2\N=C(OC2=O)c3ccc(Br)cc3)ccc1Cl Cc1ccc2NC(=O)\C(=C/c3ccc(cc3)C(C)(C)C)\c2c1 [O-][N+](=O)c1cccc(c1)C(=O)N\N=C\c2ccc(OCc3ccc(Br)cc3)cc2 Oc1c(\C=N\NC(=O)c2cccc(Cl)c2)ccc3ccccc13 [O-][N+](=O)c1ccc(CSc2cn(CCNC(=O)c3cccs3)c4ccccc24)cc1 Clc1ccc(cc1)C2=CN(CCc3ccccc3)C(=S)N2 COc1ccc(\C=C\2/C(=O)Nc3ccc(C)cc23)cc1 OC(=O)c1ccc(cc1)\N=C\c2cc(Br)cc(Cl)c2O C(Oc1ccc(\C=N\Nc2nnnn2c3cccc4ccccc34)cc1)c5ccccc5
23 Cc1ccccc1\C=C\2/C(=O)Nc3ccc(Br)cc23 C AGG 8.15E+05 SCATTER [O-][N+](=O)c1cccc(c1)C2C=C(Nc3nnnn23)c4ccc(Cl)cc4 K AGG 1.73E+05 SCATTER_80 Cc1ccc2NC(=O)\C(=C/c3ccc(Br)cc3)\c2c1 K AGG 2.31E+06 SCATTER Oc1ccc2ccccc2c1\C=N\Nc3nc(cs3)c4ccccc AGG 1.78E+06 SCATTER Clc1ccc(\C=N\c2ccc3C(=O)NC(=O)c3c2)c(Cl)c NONAGG 5.15E+03 NON_SCATTER Clc1ccc(\C=C\2/C(=O)Nc3ccc(Cl)cc23)cc1 C AGG 1.58E+06 SCATTER COc1ccc(\C=C\2/C(=O)Nc3ccccc23)cc1OC K NONAGG 1.68E+05 SCATTER_80 Cc1ccc2NC(=O)\C(=C/c3ccccc3)\c2c1 K AMBIG 2.25E+05 SCATTER_80 Oc1c(Cl)cc(Cl)cc1\C=N\Nc2nc(cs2)c3ccccc AGG 1.28E+06 SCATTER Oc1ccc(\C=N\NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)c(O)c AGG 1.70E+05 SCATTER_80 Brc1ccc(N\C=C\2/C(=O)Nc3ccccc23)cc1 C AGG 6.36E+05 SCATTER O=C1Nc2ccccc2/C/1=C/c3ccccn3 K NONAGG 7.09E+03 NON_SCATTER Cc1c(O)cc(O)c2C(=O)C(=C(Oc12)c3ccc(O)c(O)c3)O N NONAGG 7.42E+03 NON_SCATTER [O-][N+](=O)c1cc(\C=N\c2ccc(Cl)cc2C#N)ccc1Br AMBIG 1.83E+04 OVERLAP Oc1ccc2ccccc2c1\C=N\NC(=O)C(=O)Nc3cc(Cl)ccc3Cl AGG 4.16E+05 SCATTER [O-][N+](=O)c1ccc(N\C=C\2/C(=O)Nc3ccccc23)cc1 C NONAGG 3.49E+05 SCATTER Fc1ccccc1\C=C\2/C(=O)Nc3ccccc23 K NONAGG 3.05E+05 SCATTER_80 OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3 N NONAGG 1.46E+04 OVERLAP CC1=CC(=O)N2N=CN(COCCO)C2=N1 000A NONAGG 5.98E+04 SCATTER_80 C[N+](C)(C)C\C=C/1\COCO NONAGG 1.73E+04 OVERLAP CCCCS(=O)(=O)N=C1NCN(C)CN NONAGG 1.52E+04 OVERLAP C1CN(CCN1C(c2ccccc2)c3ccccc3)c4nc5ccccc5n6cnnc NONAGG 2.94E+06 SCATTER CC[N+](CC)(CCCS(=O)(=O)[O-])CC#C NONAGG 1.09E+04 NON_SCATTER
24 CCN1C2=C(CCC2)C(=N)C3=C1CCCC3 CCOc1cc(O)c(cc1CC)c2n[nH]cc2c3ccccc3 CCCC[n+]1cc([NH-])on NONAGG 2.07E+04 OVERLAP AGG 3.45E+06 SCATTER NONAGG 1.52E+04 OVERLAP CC1CN(CN2N=C(O)C=CC2=O)CC(C)O1 CC(=O)OC1CCC(C(OC(=O)C)C1[N+](C)(C)C)[N+](C)(C)C CCCC1CCC(CC1)c2ccc(cc2)\C(=N\O)\N CCS(=O)CCSC(=N)N CCN1N=CN=C2C(=O)N(C)C(=O)N=C12 Cc1cc2CC(C)(C)n3c(nnc3C(F)(F)F)c2cc1C N#Cc1ccc(cc1)C2Oc3ccccc3C4CC(=NN24)c5ccccc5 CC1(C)CC2(CCO1)NCCN3C2SCC3=O Cc1onc(n1)\C(=N\OC(=O)C2CC2)\N C1CCN(C1)c2nonc2[n+]3nc4nonc4[n-]3 S1C=C(N(/C/1=N/c2ccccn2)c3ccccc3)c4ccccc4 COC1=CC2(CN(CCBr)CC(C1)(C2)[N+](=O)[O-])[N+](=O)[O-] CCC1(CC)C(=[N+](C)c2ccccc12)C COc1cc(\C=N\Nc2nnc3c4cc(C)ccc4[nH]c3n2)cc(OC)c1O O=C1N(C2CCS(=O)(=O)C2)C(=S)S/C/1=C\c3cn(nc3c4ccccc4)c5cc ccc5 OCCNCC(O)CN1c2ccccc2Sc3ccccc13 CN1C(=C(\C=N\NC(=O)C[n+]2ccccc2)C(=O)N(C)C1=O)N CCCSc1nc(N2CCOCC2)c3COC(C)(C)Cc3c1C#N NONAGG 6.54E+04 SCATTER_ NONAGG 1.83E+04 OVERLAP AGG 1.13E+06 SCATTER NONAGG 1.04E+04 NON_SCATTER NONAGG 2.08E+04 OVERLAP NONAGG 9.19E+05 SCATTER AGG 3.22E+06 SCATTER NONAGG 4.63E+04 OVERLAP NONAGG 9.50E+03 NON_SCATTER NONAGG 2.50E+04 OVERLAP NONAGG 3.92E+06 SCATTER NONAGG 2.65E+04 OVERLAP NONAGG 2.44E+04 OVERLAP AMBIG 7.79E+05 SCATTER AMBIG 3.74E+06 SCATTER NONAGG 2.78E+05 SCATTER_ NONAGG 1.83E+04 OVERLAP NONAGG 9.85E+04 SCATTER_80
25 CC(=O)Oc1c(C)[n+](C)cc2COC(C)(C)OCc NONAGG 1.89E+04 OVERLAP CC1=C(\C=N\CCO)C(=O)N(N1)c2c(F)c(F)c(c(F)c2F)C(F)(F)F NONAGG 1.12E+05 SCATTER_80 CCCS(=O)(=O)C(Cl)\C(=C(\C(=O) c1ccc(c)cc1c)/[n+]2ccccc2)\s(=o)(=o)ccc NONAGG 1.31E+05 SCATTER_80 NC1=NC(=O)N(CCC#N)C=C1F NONAGG 2.36E+04 OVERLAP CC1=C(COc2c3OC(=O)C=Cc3cc4ccoc24)CC(C)(C)CC AGG 2.71E+06 SCATTER CN(C)c1cc[n+](OC(=O)N2CCOCC2)cc AMBIG 4.59E+04 OVERLAP Cc1ccc(CN2CCN(CC2)\N=C\c3ccc(cc3)C(=O)O)c(C)c NONAGG 2.40E+04 OVERLAP COCc1c(nnn1c2nonc2N)C(=O)OC NONAGG 8.03E+03 NON_SCATTER COC(=O)C(C)NC(=O)C1CCCN1S(=O)(=O)c2cc(C)c(Cl)cc2C NONAGG 2.18E+04 OVERLAP [O-][N+](=O)\C(=C(/N1CCOCC1)\n2cncn2)\C(=C(Cl)Cl)Cl NONAGG 3.75E+05 SCATTER CCN(CC)c1ncnc2c1sc3nc(C)cc(C)c NONAGG 1.75E+05 SCATTER_80 CNC(=O)N(O)C1N(\N=C\2/CCCc3nonc23)C(=S)SC1(C)C NONAGG 1.31E+04 NONSCATTER_80 CC(C)(C)Nc1nc(NC(C)(C)C)nc(n1)N2CCNCC NONAGG 2.80E+05 SCATTER_80 CCC1=NC(N=C2C=C(C)C=C(C)N12)(C(F)(F)F)C(F)(F)F NONAGG 3.78E+04 OVERLAP Nc1cc(ccc1O)S(=O)(=O)N NONAGG 1.12E+04 NONSCATTER_80 Cc1csc(n1)C2=C(Oc3cc(O)c(C)cc3C2=O)C(F)(F)F NONAGG 1.35E+05 SCATTER_80 CN(CC(F)(F)C(F)F)S(=O)C12CC3CC(CC(C3)C1)C NONAGG 6.97E+04 SCATTER_80 CC(Sc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3cc4OCOc4cc3Cl)C(=O)O NONAGG 1.76E+04 OVERLAP CC(=C)CC1=C(C)N=C(N)NC1=O NONAGG 2.37E+04 OVERLAP CC(C)OC(=O)C1=C2S\C(=C/c3occc3)\C(=O)N2C(=C(C#N)C1c4oc cc4)n NONAGG 1.39E+06 SCATTER CCN1CCc2c(C1)sc3NC(NC(=O)c23)c4oc(COc5cccc(c5)C(F)(F)F)c c NONAGG 1.40E+06 SCATTER CCCOc1ccc(cc1)N2C(=O)CC(N3CCN(CC3)c4ccc(cc4)[N+](=O)[O- ])C2=O AMBIG 2.97E+06 SCATTER CN1CCc2c(C1)nnn2c3ccccc NONAGG 3.35E+04 OVERLAP
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