% inhibition vs. β lactamase. % inhibition. % inhibition vs. β lactamase (5µM) agg?

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? 0195-0009 3.6 4.0 0.3 NONAGG 1.25E+05 SCATTER_80 0784-0296 2.1 7.0 1.4 NONAGG 1.11E+06 SCATTER 1612-0974 6.2 7.5 0.1 NONAGG 1.99E+05 SCATTER_80 1711-1412 2.3 0.3 1.2 NONAGG 1.04E+06 SCATTER 1935-0035 17.4 1.6 2.9 AMBIG 3.13E+06 SCATTER 2134-0382 3.6 2.6 4.9 NONAGG 1.03E+05 SCATTER_80 2360-0431 20 1.8 4.1 AMBIG 4.05E+05 SCATTER 3141-0125 2.2 4.9 3.1 NONAGG 2.23E+04 OVERLAP 3254-2314 12.8 1.2 13.4 NONAGG 1.40E+05 SCATTER_80 3381-0333 15.8 4.2 7.3 NONAGG 1.75E+04 OVERLAP 0384-0038 31.9 17.3 2.4 AGG 2.65E+06 SCATTER 0908-0049 3.2 0.6 3.3 NONAGG 1.39E+05 SCATTER_80 1630-1627 4.3 1.7 4 NONAGG 9.78E+03 NON_SCATTER 1761-2016 24.6 14.3 3.7 AGG 1.87E+05 SCATTER_80 1959-0064 42.4 16.0 1.3 AGG 3.10E+06 SCATTER 2151-0949 4.8 7.1 2.5 NONAGG 6.16E+05 SCATTER 2434-0081 3.2 5.6 0.8 NONAGG 9.58E+03 NON_SCATTER

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)cc1 3215-0106 1.6 1.5 3.6 NONAGG 1.21E+06 SCATTER 3260-0386 3.1 1.6 1.1 NONAGG 1.44E+04 OVERLAP 3391-6686 27.7 6.8 2.6 AGG 1.96E+06 SCATTER 0389-1061 5.1 8.5 3.6 NONAGG 1.19E+04 NONSCATTER_80 1107-0578 0.8 1.2 0.5 NONAGG 1.16E+04 NONSCATTER_80 1648-3640 9.1 1.7 0.4 NONAGG 3.95E+04 OVERLAP 1763-0769 1.8 0.1 4.5 NONAGG 9.35E+03 NON_SCATTER 1978-0771 4.6 5.1 1 NONAGG 5.07E+05 SCATTER 2181-0304 7.3 0.2 2.7 NONAGG 2.04E+05 SCATTER_80 2478-0147 18.9 8.7 1.8 AMBIG 9.10E+03 NON_SCATTER 3253-0411 61.6 32.7 0.9 AGG 4.28E+05 SCATTER 3284-0822 2.2 0.5 0.1 NONAGG 1.84E+04 OVERLAP 3448-6547 1.1 0.5 0.3 NONAGG 1.58E+05 SCATTER_80 0573-2248 9 3.2 5.3 NONAGG 1.10E+06 SCATTER 1187-1046 29.6 17.9 1.2 AGG 4.39E+05 SCATTER 1682-4343 1.2 0.8 0.1 NONAGG 1.31E+04 NONSCATTER_80 1770-0239 4.9 15.6 1.3 NONAGG 5.42E+05 SCATTER 1988-0479 4.3 16.6 2.7 NONAGG 1.84E+04 OVERLAP 2181-1127 95.5 41.4 13.5 AGG 2.31E+06 SCATTER 2513-0502 97.5 61.6 8.8 AGG 3.05E+06 SCATTER 3253-1141 1.9 1.4 1.4 NONAGG 3.64E+05 SCATTER COc1ccc(cc1)n2nc3CSCc3c2NC(=O)c4cccc(OC)c4OC 3329-16.4 8.8 2.5 AMBIG 2.98E+05 SCATTER_80

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)\c2c1 4532 3453-0991 43.3 13.7 1.7 AGG 3.62E+05 SCATTER 0584-0340 51.6 21.3 2.3 AGG 1.34E+06 SCATTER 1348-1421 7.9 16.1 0.2 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 1682-6786 1 6.3 2.4 NONAGG 1.03E+04 NON_SCATTER 1778-2728 7.4 0.6 0.5 NONAGG 2.39E+04 OVERLAP 1997-0865 0.7 0.7 3.9 NONAGG 1.95E+04 OVERLAP 2238-0066 23.4 24.6 14.3 NONAGG 2.33E+05 SCATTER_80 2712-3260 80.3 42.0 5.1 AGG 1.38E+06 SCATTER 3253-2786 5.1 3.8 3 NONAGG 1.88E+04 OVERLAP 3339-4762 25.8 15.9 3.6 AGG 5.83E+04 SCATTER_80 3454-2226 3.3 6.2 4.9 NONAGG 1.63E+05 SCATTER_80 0627-0141 0.5 1.3 2.4 NONAGG 8.88E+03 NON_SCATTER 1348-1638 16.4 5.5 9.7 AMBIG 2.69E+04 OVERLAP 1682-7652 13 8.0 5.5 AMBIG 3.99E+04 OVERLAP 1786-0216 12.8 6.8 5.7 AMBIG 1.31E+06 SCATTER 2043-6447 36.3 15.0 5.1 AGG 3.40E+05 SCATTER 2291-3304 25.7 16.8 1 AGG 1.03E+06 SCATTER 2712-4324 23.8 8.7 5.5 AMBIG 1.35E+06 SCATTER 3254-0184 0.4 3.9 5.7 NONAGG 2.46E+06 SCATTER 3343-3080 6.3 2.0 4.1 NONAGG 4.93E+04 SCATTER_80 3470-5676 5.2 3.1 1.8 NONAGG 1.33E+04 NONSCATTER_80

CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3csc(N\N=C\c4ccccc4)n3 0657-0230 26.7 13.6 9.3 AGG 8.31E+05 SCATTER Oc1cc2ccccc2cc1C(=O)N\N=C\c3oc(cc3)c4ccc(Cl)cc4 1502-1187 84.3 45.2 14.7 AGG 2.35E+05 SCATTER_80 CCOc1ccccc1NC(=O)COc2ccc(cc2)C(C)C 1683-4862 83.2 39.4 1.5 AGG 9.54E+05 SCATTER COc1cc(OC)cc(c1)C(=O)N2c3ccccc3Sc4ccccc24 1900-2706 42.1 20.7 3.6 AGG 1.94E+05 SCATTER_80 CCOc1cc(\C=C\2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1O 2110-0302 107.2 72.0 5.3 AGG 1.35E+06 SCATTER Cc1ccc(CC2S\C(=N\c3ccccc3)\NC2=O)cc1 2291-3999 1.4 1.4 7.9 NONAGG 4.51E+04 OVERLAP CCOc1ccc(cc1)\N=C\2/SC(CC(=O)N2Cc3ccccc3)C (=O)Nc4ccccc4OC 2738-0167 89.3 45.5 2.9 AGG 1.78E+06 SCATTER C\C(=N/NC(=O)c1occc1)\c2ccncc2 3254-0251 4.3 1.6 7.6 NONAGG 4.96E+04 SCATTER_80 CC12COC3(CC1CCC23C)C(=O)Nc4nc5ccccc5s4 3343-3346 1.6 5.7 17.5 NONAGG 2.20E+05 SCATTER_80 OC(=O)c1cc(ccc1Cl)S(=O)(=O)NCc2occc2 3506-0319 1 2.1 0.4 NONAGG 1.61E+04 OVERLAP Cc1cccc(NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3)c1 0663-0335 29.3 12.6 2.7 AGG 2.59E+05 SCATTER_80 CSc1nc(NC(=O)C)n[nH]1 1591-0010 2.6 0.8 4.9 NONAGG 2.50E+04 OVERLAP COc1cc(\C=N\NC(=O)CN2c3ccccc3C(=O)c4ccccc24)ccc1O 1693-0015 53.2 29.2 3.8 AGG 3.15E+04 OVERLAP NC(CC=C)(CC=C)c1ccc(cc1)C(N)(CC=C)CC=C 1909-0383 13.3 10.0 2.8 NONAGG 3.05E+04 OVERLAP COc1ccc(Cl)cc1C2=N\C(=C/c3ccccc3C(F)(F)F)\C(=O)O2 2125-0548 2.5 0.9 3.9 NONAGG 1.24E+06 SCATTER COc1ccc(\C=N/NC(=O)c2cc(n[nH]2)C(C)(C)C)cc1OC 2322-1823 3.5 2.3 3.9 NONAGG 1.25E+04 NONSCATTER_80 COc1cccc(CNCCc2cccc(Cl)c2)c1OC 2910-2015 4.8 5.4 4.7 NONAGG 1.27E+04 NONSCATTER_80 C\C(=N/NC(=O)Cc1cccn1C)\c2cccc(Br)c2 3254-1180 1.5 2.6 4.8 NONAGG 7.71E+04 SCATTER_80 OC(=O)C1C2CCC(C2)C1C(=O)Nc3nc(cs3)c4ccc(Cl)cc4 3360-9787 2.7 1.6 1.3 NONAGG 1.66E+04 OVERLAP CCOC(=O)c1c(C)oc2ccc(O)c(CN3CCCCC3)c12 3570-0016 12.5 7.2 0.4 NONAGG 1.51E+04 OVERLAP CCOC(=O)c1c(C)oc2ccc(OCC(=O)O)cc12 3570-0188 0.5 2.2 6.4 NONAGG 1.54E+06 SCATTER CCCCNc1nc(nc2ccccc12)c3ccccc3F 3909-9084 10.1 5.8 2.1 NONAGG 1.42E+04 OVERLAP Brc1ccc2OC3(CCCC3)N4N=C(CC4c2c1)c5cccs5 4077-73.8 0.6 5.3 AGG 1.32E+04 NONSCATTER_80

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)cc1 0257 4175-2673 1.8 7.8 4.6 NONAGG 1.69E+04 OVERLAP 4364-0120 0.8 6.7 5.1 NONAGG 3.71E+05 SCATTER 4557-0110 4.3 5.1 3 NONAGG 7.35E+05 SCATTER 4964-2159 13 1.7 5 NONAGG 3.77E+05 SCATTER 5298-5553 85.1 4.0 1.9 AGG 2.22E+04 OVERLAP 5596-1094 6.7 3.2 6.8 NONAGG 5.43E+05 SCATTER 6000-1612 1.7 11.8 8.5 NONAGG 1.83E+04 OVERLAP 3643-2344 1.3 5.3 5.6 NONAGG 1.03E+06 SCATTER 3948-0397 15.9 0.7 1.2 AMBIG 1.77E+06 SCATTER 4099-6643 0.2 0.7 1 NONAGG 4.23E+04 OVERLAP 4207-0068 0.7 3.5 6.5 NONAGG 4.95E+05 SCATTER 4404-0217 0.9 1.2 1.9 NONAGG 1.42E+05 SCATTER_80 4565-0004 4.4 2.3 1.8 NONAGG 1.44E+06 SCATTER 4998-0076 0.7 0.9 1.8 NONAGG 3.18E+04 OVERLAP 5311-0245 2 8.2 4.6 NONAGG 2.12E+04 OVERLAP 5629-0627 4.5 1.3 4.5 NONAGG 2.15E+04 OVERLAP 6047-0681 22.8 2.0 8.1 AMBIG 5.20E+04 SCATTER_80 3647-1654 0.6 4.9 8.5 NONAGG 3.99E+06 SCATTER 3971-1925 0.1 6.5 1.3 NONAGG 2.25E+06 SCATTER 4123-0034 0.4 2.6 0.4 NONAGG 4.76E+05 SCATTER 4215-0280 3.4 17.5 1.8 NONAGG 5.77E+05 SCATTER 4462-7638 1 1.9 1.7 NONAGG 2.02E+04 OVERLAP

O=C(CN(Cc1ccccc1)S(=O)(=O)c2ccccc2)NC3CC3 4567-0132 2.5 4.7 0.8 NONAGG 2.57E+04 OVERLAP CC(C)c1ccc(cc1)C(=O)CC2(O)C(=O)N(CCCC#N)c3ccccc23 5056-0029 10.9 4.6 2.9 NONAGG 2.95E+05 SCATTER_80 C[N+](C)(N)CCOCC[N+](C)(C)N 5491-0254 2.1 1.6 1.8 NONAGG 2.51E+06 SCATTER CC(C)NC(=O)C1CCN(CC1)S(=O)(=O)c2ccc(C)cc2 5641-1580 1.4 1.6 0.5 NONAGG 3.57E+04 OVERLAP NC1=C(C#N)C(C2=C(O1)Oc3ccccc3C2=O)c4ccc(F)cc4 6049-0978 1.4 6.2 0.1 NONAGG 7.68E+05 SCATTER Cc1ccccc1N2C(=S)NC(=O)\C(=C/c3cccn3c4ccccc4)\C2=O 3699-0607 23.4 9.1 5.6 AMBIG 6.38E+05 SCATTER CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3c(C)cccc3C 3991-0016 5.9 4.6 0.6 NONAGG 1.50E+04 OVERLAP CCOC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)C(=O)N3CCC(CC3)C(=O) OCC 4130-2290 3.5 3.1 0.7 NONAGG 1.17E+05 SCATTER_80 COc1cc(cc(OC)c1OC)C(=O)N2CCC(C)CC2 4275-0515 2.6 3.9 1.2 NONAGG 3.82E+05 SCATTER OC1=C(C(N(C1=O)c2ccccn2)c3ccc(Cl)cc3)C(=O)c4ccc(Cl)cc4 4476-4587 7 12.9 0.2 NONAGG 1.63E+04 OVERLAP CC(C)(C)C(=O)NC1CCSC1=O 4606-3833 2.1 1.9 3.8 NONAGG 4.64E+05 SCATTER COc1ccc(cc1C)c2csc(Nc3cccc(C)n3)n2 5186-0241 87.4 50.7 10.1 AGG 9.55E+04 SCATTER_80 CC(C)C12CN3CC(CN(C1)C3c4cccnc4)(C(C)C)C2=O 5504-0438 1.9 4.6 1.6 NONAGG 2.67E+04 OVERLAP CCc1ccccc1NC(=O)C2CCN(CC2)C(=O)c3ccc(OC)c(OC)c3 5641-2196 3.8 0.8 2.7 NONAGG 5.12E+05 SCATTER Brc1oc(cc1)C(=O)Nc2ccc3NC(=O)Nc3c2 6049-0989 5 1.4 2.9 NONAGG 1.09E+06 SCATTER COc1ccc2[nH]c(SCc3cccc(I)c3)nc2c1 3736-0402 90.8 42.8 2.5 AGG 1.06E+04 NON_SCATTER CN(C)c1ccc(NC(=O)c2oc3ccccc3c2)cc1 3993-4237 36.8 11.8 4.1 AGG 1.40E+04 OVERLAP COc1ccc(CC(=O)NN2C(=O)c3ccccc3N=C2c4ccccc4)cc1 4151-0039 6 3.1 0.1 NONAGG 2.74E+04 OVERLAP CC1=C(C(C(=C(N1)SCC(=O)Nc2ccc(Cl)c(Cl)c2)C#N)c3occc3)C(= O)N 4296-0709 79.7 38.2 3.1 AGG 3.21E+06 SCATTER CCN1C(=O)CC(S/C/1=N\c2ccc(F)cc2)C(=O)Nc3ccc(Br)cc3 4514-0614 92.9 46.9 4.4 AGG 1.35E+04 OVERLAP CCOC(=O)c1c2CC(C)(C)OCc2sc1NC(=O)C3CC(=CCC3C(=O)O)Cl 4644-0543 13.8 12.2 13.4 NONAGG 5.00E+04 SCATTER_80 CC(NC(=O)C(=O)NCCc1c[nH]c2ccccc12)c3ccccc3 5191-0283 21.8 1.6 1.5 AMBIG 2.10E+04 OVERLAP COc1ccc(CCNC(=O)c2sc3nc4CCCCCCc4cc3c2N)cc1OC 5518-4.9 1.6 5 NONAGG 1.18E+04 NONSCATTER_80

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)Nc3ccccc3 1719 5696-0027 3.3 9.6 1.4 NONAGG 1.59E+04 OVERLAP 6049-2574 43.4 24.8 4.9 AGG 9.96E+05 SCATTER 3771-8282 59.8 21.0 4.1 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 3996-0126 0.5 1.6 1.3 NONAGG 1.75E+04 OVERLAP 4151-0158 4.2 0.9 2.4 NONAGG 1.50E+04 OVERLAP 4333-3685 5.2 3.0 2.6 NONAGG 2.84E+04 OVERLAP 4553-3738 1.6 3.4 2.2 NONAGG 1.46E+04 OVERLAP 4861-0084 11.2 6.3 2.6 NONAGG 1.64E+04 OVERLAP 5203-0008 6.2 1.8 2.7 NONAGG 1.17E+04 NONSCATTER_80 5522-0211 16.4 8.6 0.9 NONAGG 2.04E+04 OVERLAP 5921-0104 1.3 3.8 6.6 NONAGG 2.56E+05 SCATTER_80 6114-0120 7.3 2.7 1 NONAGG 3.68E+06 SCATTER 3820-0435 0.1 1.5 0.6 NONAGG 9.83E+04 SCATTER_80 4055-0033 4.1 6.0 2.2 NONAGG 6.51E+05 SCATTER 4173-0168 1.9 0.1 0.2 NONAGG 1.40E+04 OVERLAP 4340-2841 0.1 1.4 1.5 NONAGG 1.61E+05 SCATTER_80 4554-4389 15.1 8.3 1.1 NONAGG 1.98E+05 SCATTER_80 4921-0535 0.9 0.8 14 NONAGG 1.05E+04 NON_SCATTER 5212-0111 7.8 5.4 1.6 NONAGG 1.96E+06 SCATTER 5562-0102 1.2 3.1 2.7 NONAGG 1.67E+04 OVERLAP 5948-4338 75 34.8 20.1 AGG 1.91E+05 SCATTER_80

Oc1nc(O)c2sc3nc(cc(c3c2n1)C(F)(F)F)c4ccncc4 6114-0254 7.5 7.5 2.2 NONAGG 1.71E+04 OVERLAP CCN(CC)S(=O)(=O)c1cccc2nsnc12 3908-2235 0.4 9.5 4.3 NONAGG 1.01E+04 NON_SCATTER CN1C(=O)N(C)C(=O)C(=C1\C=C\c2ccccc2Cl)[N+](=O)[O-] 4071-0035 1.6 1.6 5.4 NONAGG 2.06E+04 OVERLAP CCOC(=O)N1CCN(CC1)C(=O)C(=O)NN 4173-0537 0.4 2.6 0.8 NONAGG 1.16E+06 SCATTER CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1Nc3cccc(c3)C(=O)O 4358-1418 1.8 10.1 1.1 NONAGG 4.29E+04 OVERLAP CCOc1ccc(cc1)C2CC(=O)NC(=C2C#N)SCC(=O)Nc3cccc(C)c3 4554-6348 41.5 17.8 5.5 AGG 6.96E+04 SCATTER_80 Cc1cccc(NC2=NC(=O)\C(=C/c3cccnc3)\S2)c1Cl 4922-0024 22.6 4.4 1.4 AMBIG 1.40E+04 OVERLAP O=C(COc1ccccc1)OC2CN3CCC2CC3 5269-0153 5.1 2.8 3 NONAGG 1.45E+04 OVERLAP O=C1CC(NCc2ccccc2)C(=O)N1c3ccccc3 5593-0307 1.2 2.2 0.4 NONAGG 6.32E+05 SCATTER COc1cccc(NC(=O)CCN2CC(C)OC(C)C2)c1 5979-0025 5.7 6.3 0.9 NONAGG 1.58E+05 SCATTER_80 NN1C(=O)c2ccccc2N=C1c3cccc(COc4ccccc4Br)c3 6228-1083 83.2 36.8 0.3 AGG 1.53E+04 OVERLAP Nc1nc2NC(CC(c3ccccc3)n2n1)c4ccc(Cl)cc4 6321-0294 4.4 2.9 0.4 NONAGG 4.25E+04 OVERLAP CN(C)c1ccc(NC(=O)C(=O)NCc2occc2)cc1 8003-3025 3.2 8.2 1 NONAGG 2.17E+05 SCATTER_80 CCC1S\C(=N\N=C(/C)\c2ccc(Br)cc2)\NC1=O 8008-8367 28.5 10.5 0.6 AGG 3.67E+05 SCATTER CC(=O)NC1=NN(C(=O)C)C(C)(CCS(=O)(=O)c2ccc(Cl)c(Cl)c2)S1 8012-3595 3.3 6.0 4 NONAGG 3.70E+04 OVERLAP CCN1CCN(CC1)C(=O)C2=NNC(=O)c3ccccc23 C066-0265 2.3 11.6 2 NONAGG 2.19E+04 OVERLAP COc1ccc(cc1)C(NC(=O)Cc2cccs2)C(=O)Nc3ccc4OCCOc4c3 C094-0212 58.7 19.0 1.1 AGG 4.10E+05 SCATTER CCOc1ccccc1C(=O)Nc2c(nc3ccccn23)c4cccs4 C188-0287 16.3 14.0 0 NONAGG 7.99E+04 SCATTER_80 [O-][N+](=O)c1cnn(c1)c2nc(cc(n2)C(F)(F)F)c3cccs3 C226-4643 1.6 5.3 4.7 NONAGG 1.23E+05 SCATTER_80 Fc1ccc(CNC(=O)CSc2oc(CNC(=O)c3cccs3)nn2)cc1 C328-0365 3.5 12.3 1.5 NONAGG 9.22E+03 NON_SCATTER CCC(=O)N1CCCc2cc(ccc12)S(=O)(=O)N3CCC(=CC3)c4ccccc4 C444-2160 24.4 3.5 2 AGG 2.25E+06 SCATTER COc1ccc(cc1)C(=O)CCN2CCC(C)CC2 6350-0009 1.8 0.4 2 NONAGG 4.33E+03 NON_SCATTER Oc1ccc(cc1)N2C(=O)c3cc4ccccc4c(c5ccccc5)c3C2=O 8003-79.6 47.7 8.6 AGG 7.11E+05 SCATTER

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)N2C5CCCCC5 5245 8009-0757 3.7 2.5 0.2 NONAGG 5.63E+03 NON_SCATTER 8012-7397 6.7 6.4 1.7 NONAGG 5.98E+03 NON_SCATTER C066-0450 5.9 16.5 6.7 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 CC(=O)c1ccc(NCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)cc1 C094-2029 9.3 13.7 0.1 NONAGG 5.39E+04 SCATTER_80 C189-0341 35.8 18.1 5.7 AGG 5.44E+04 SCATTER_80 C228-0178 10.5 1.1 5.7 NONAGG 1.03E+06 SCATTER C341-0166 0.2 6.8 2.3 NONAGG 1.50E+04 OVERLAP C463-0324 1.1 6.2 2.5 NONAGG 1.79E+06 SCATTER 6359-0031 3.5 12.0 6.3 NONAGG 8.63E+03 NON_SCATTER 8003-9728 17.9 14.0 4 AMBIG 3.62E+05 SCATTER 8010-0526 27.6 7.1 1.4 AGG 7.62E+05 SCATTER 8012-8355 13.5 2.1 8.4 NONAGG 1.75E+05 SCATTER_80 C066-1035 2.8 1.0 2.4 NONAGG 5.01E+04 SCATTER_80 C105-0759 1.9 1.6 0 NONAGG 5.89E+03 NON_SCATTER C200-0680 15.4 7.6 6.7 AMBIG 4.09E+05 SCATTER C249-0131 2.2 3.0 1 NONAGG 1.63E+06 SCATTER C361-0844 8.4 5.8 2.9 NONAGG 9.52E+03 NON_SCATTER C467-0146 4.6 4.4 4.6 NONAGG 1.20E+04 NONSCATTER_80 6486-0040 3.9 5.0 3.3 NONAGG 2.70E+05 SCATTER_80 8003-9812 1.3 1.6 2.5 NONAGG 7.37E+03 NON_SCATTER 8010-4802 4.6 5.0 4.4 NONAGG 2.59E+04 OVERLAP

Cc1cc(Cl)nc(Cl)c1S(=O)(=O)NC2CCCCC2 8012-8555 0.2 8.9 6 NONAGG 5.21E+03 NON_SCATTER COc1cccc(CNC(=O)CCNC(=O)CN2C=Cc3ccccc3C2=O)c1 C066-2092 12.3 4.4 2.8 AMBIG 5.26E+06 SCATTER O=C1CCCC2=C1C(C3=C(N2)N=C(NC3=O)SCc4ccccc4) c5ccncc5 C117-0068 6 2.4 1.1 NONAGG 2.52E+05 SCATTER_80 O=C(CN1C(=O)Nc2ccsc2C1=O)NCc3cccs3 C200-0850 11.5 9.2 9.5 AMBIG 9.78E+03 NON_SCATTER COc1ccc(NC(=O)C2CCCN(C2)S(=O)(=O)c3ccc(Br)s3)cc1OC C274-2775 2.9 3.7 3.9 NONAGG 3.00E+05 SCATTER_80 CCOC(=O)C1CCCN(C1)C(=O)c2oc3nc4cc(OC)ccc4cc3c2 C369-0321 9 3.8 0.1 NONAGG 1.67E+05 SCATTER_80 CN1C(=O)N(C)c2nc(CN3CCC(Cc4ccccc4)CC3)n (Cc5ccccc5Cl)c2C1=O C470-0271 8.8 1.7 7 NONAGG 5.88E+05 SCATTER O=C1c2ccccc2c3nc4ccncc4nc13 8001-7253 1 8.7 0.6 NONAGG 1.08E+05 SCATTER_80 COc1cc(cc(OC)c1OC)C(=O)NCC(=O)N\N=C/c2ccc(C)cc2O 8005-1104 4 0.3 2 NONAGG 3.63E+05 SCATTER CCCCCCNC=C1C(=O)NC(=O)NC1=O 8010-7388 2.8 0.4 1.8 NONAGG 1.17E+05 SCATTER_80 O=C(N1CCCCC1c2cccnc2)c3ccc(cc3)S(=O)(=O)N4CCOCC4 8012-9580 0.7 1.8 4.7 NONAGG 5.53E+03 NON_SCATTER Fc1ccc(cc1)n2nc3CS(=O)Cc3c2NC(=O)C4CC4 C077-0148 0.4 2.4 2.4 NONAGG 8.73E+03 NON_SCATTER COCCNC(=O)CCS(=O)(=O)c1cccs1 C137-0371 14.7 27.5 17.5 NONAGG 7.36E+03 NON_SCATTER CCCCOC(=O)C1=C(C)Nc2nnnn2C1c3ccccc3Cl C202-1300 22.8 5.7 2.2 AMBIG 1.16E+04 NONSCATTER_80 [O-][N+](=O)c1c(Cl)ncnc1NCc2ccccc2 C285-0142 1.6 2.4 3.5 NONAGG 1.01E+04 NON_SCATTER CSc1cccc(NS(=O)(=O)c2ccc3NC=C(C (=O)N4CCCCCC4)C(=O)c3c2)c1 C385-0708 2.2 10.6 1.9 NONAGG 1.09E+04 NON_SCATTER CCOC(=O)C1=NN(C(=O)c2c(NC(=O)c3cccs3)scc12)c4ccc(C)cc4 C480-0198 2.9 0.8 0.7 NONAGG 7.57E+04 SCATTER_80 Cc1cccc(C)c1OCC(=O)N\N=C\c2ccc3OCOc3c2 8003-1712 3.4 9.0 3.6 NONAGG 1.01E+06 SCATTER CC1=C(C(C(=C(C)N1)C(=O)NCc2ccccc2)c3cccc(c3)[N+](=O)[O- ])C(=O)NCc4ccccc4 8006-3337 8.8 6.1 2.2 NONAGG 5.67E+03 NON_SCATTER Clc1nc(Cl)nc(Nc2ccccc2)n1 8011-1246 2 4.2 1.6 NONAGG 5.11E+03 NON_SCATTER O=C(Nc1ccccc1)c2cccc(c2)S(=O) (=O)NCCC34CC5CC(CC(C5)C3)C4 8013-1565 93.7 45.3 34.7 AGG 1.09E+06 SCATTER CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(Br)cc3CCN(C (=O)C)c23)c1 C082-1127 1.2 1.9 1.3 NONAGG 2.72E+05 SCATTER_80 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)N2CCC3 C155-0.7 5.0 0.6 NONAGG 9.00E+03 NON_SCATTER

(CC2)OCCO3 0460 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 C204-0021 11 10.9 0.6 NONAGG 3.35E+05 SCATTER C289-0326 2.5 4.8 4.4 NONAGG 1.01E+04 NON_SCATTER C434-0009 62.8 32.4 25.7 AGG 1.87E+05 SCATTER_80 CCOC(=O)c1cn(CC(=O)Nc2cc(C)ccc2C)nn1 C513-0035 7.3 3.1 2.1 NONAGG 2.58E+05 SCATTER_80 CC(=O)Nc1ccc(NC(=O)C\C(=N\NC(=O)C (=O)Nc2cccc(Cl)c2C)\C)cc1 8003-1972 2.1 1.5 1.7 NONAGG 1.14E+05 SCATTER_80 Cc1ccc(cc1)N2C(=O)c3ccc(cc3C2=O)C(=O)OCc4ccccc4 8008-6255 4.5 0.7 5.2 NONAGG 3.96E+05 SCATTER CS(=O)(=O)N1CCc2cc(ccc12)S(=O)(=O)N3CCCCC3 8011-8575 2.2 5.9 0.7 NONAGG 8.93E+03 NON_SCATTER COc1ccc(cc1)N2C(=S)Nc3cc(ccc3C2=O)C (=O)N4CCC(CC4)C(=O)N A0062078 2.4 3.5 3.2 NONAGG 7.74E+03 NON_SCATTER COc1ccccc1N2CCN(CC2)S(=O)(=O)c3ccc(Br)s3 C085-1642 46.5 19.3 20.5 AGG 1.15E+06 SCATTER COc1ccc(CNC(=O)CCC2=Nc3sc4CCCCc4c3C(=O)N2)cc1 C173-0451 4.3 0.7 5.1 NONAGG 1.28E+04 NONSCATTER_80 COc1ccc(NS(=O)(=O)c2cccs2)cc1 C206-0697 4 1.7 4.5 NONAGG 2.60E+04 OVERLAP Brc1cccc(\C=C/2\Sc3ccccc3N(CC(=O)NCc4cccs4)C2=O)c1 C312-0117 19.3 18.5 12.2 AMBIG 8.55E+05 SCATTER Cc1nn(C)c(C)c1S(=O)(=O)NCCc2ccc(cc2)S(=O)(=O)N C436-3102 1.6 1.9 11.9 NONAGG 6.93E+03 NON_SCATTER CCN(CC)CCNC(=O)C1=CN(C)c2ccc(cc2C1=O)S(=O) (=O)N3CCOCC3 C519-0473 0.3 1.2 0.8 NONAGG 9.82E+03 NON_SCATTER CCc1ccccc1NC(=O)C\C(=N\NC(=O)C(=O)NCCOC)\C 8003-2146 2.9 1.1 3.7 NONAGG 8.16E+03 NON_SCATTER COc1cccc(\C=C/2\S\C(=N/c3ccc(C)cc3)\NC2=O)c1 8008-7159 85.4 30.8 15.1 AGG 4.23E+05 SCATTER Cc1ccccc1c2nnn(CC(=O)NCCc3ccccc3)n2 8012-0429 2.9 1.4 2.3 NONAGG 2.59E+04 OVERLAP NC1=C(SC(=S)N1c2ccc(Cl)cc2)C(=O)Nc3ccccc3 A0062594 2.4 2.0 2.8 NONAGG 3.45E+05 SCATTER Cc1cccc(C)c1NC(=S)N(CCCN2CCCC2)Cc3cccs3 C087-1028 3.5 7.1 0.9 NONAGG 7.50E+03 NON_SCATTER CCCCCn1c(nc2ccccc12)C(C)NC(=O)CC C174-0418 10.3 8.3 0.1 NONAGG 1.31E+04 NONSCATTER_80 O=C(N1CCc2ccccc2C1)c3cc(on3)c4cccs4 C226-1864 3.3 1.1 0.2 NONAGG 1.11E+04 NONSCATTER_80

CC(=O)N1CCc2cc(ccc12)S(=O)(=O)NCc3ccc(C)cc3 C324-2669 0.4 3.3 1.4 NONAGG 4.67E+05 SCATTER CCC(=O)N1CCN=C1SCc2cccc(c2)[N+](=O)[O-] C441-1076 1 1.5 1 NONAGG 7.12E+03 NON_SCATTER CC1CCCC(NC(=O)CSCc2nc(oc2C)c3ccccc3C)C1C C523-0873 9.7 12.3 2.6 NONAGG 1.73E+04 OVERLAP CSc1cccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c1 C549-0174 37.3 3.5 4.3 AGG 8.13E+05 SCATTER C\C(=N\Nc1ccc(cc1)C(=O)O)\c2cc(Cl)sc2Cl K007-0705 4.5 0.4 0.9 NONAGG 4.17E+05 SCATTER CCOc1cc2NC(=O)N(CCC(=O)NC(C)CC)C(=O)c2cc1OCC K221-3325 1.7 5.4 1.9 NONAGG 4.96E+05 SCATTER CCOc1ccccc1N2C(=S)SC(=C2N)C(=O)Nc3ccccc3C K286-3285 10.4 1.8 0.6 NONAGG 1.65E+06 SCATTER COC(=O)C1=C(NC(=S)Nc2ccccc2Br)N=NC1 K781-0109 0.9 15.9 0.8 NONAGG 1.71E+04 OVERLAP Cc1ccc(CNC(=O)CC(C(=O)N2CCc3ccccc23)n4ccnc4)cc1 K786-0522 18.8 6.2 0.2 NONAGG 2.79E+04 OVERLAP Cc1nc(N2CCOCC2)c3c(C)c(sc3n1)C(=O)NCc4ccccc4Cl K823-1719 11.8 11.8 1.2 NONAGG 5.35E+04 SCATTER_80 CCOc1ccccc1NC(=O)CN2CCN(CC(=O)Nc3ccccc3OC)CC2 K940-2793 4.5 3.5 8.5 NONAGG 1.13E+06 SCATTER Cc1ccc(Cn2nnc3C(=O)N(Cc4cc(C)ccc4C)C=Nc23)cc1 C656-0069 90 4.8 1.2 AGG 3.67E+05 SCATTER O=C(Nc1ccc2ccccc2c1)N3CCN(CC3)C(=O)c4occc4 K062-0066 3.6 10.0 1.8 NONAGG 1.18E+04 NONSCATTER_80 Cc1ncc(CO)c2C=C(C(=O)Nc3ccc(F)cc3F)C(=N)Oc12 K227-0026 1.3 9.3 4.2 NONAGG 2.23E+06 SCATTER CCCN1C(=S)Nc2cc(ccc2C1=O)C(=O)NCCN(C)C K288-0071 6.1 7.8 1.3 NONAGG 1.88E+04 OVERLAP CC1CCCCN1C(=O)c2ccc(Sc3ccc(F)cc3)c(c2)[N+](=O)[O-] K781-2996 26.6 11.1 2.3 AGG 1.79E+06 SCATTER CC(C)CCN(C)C1CCN(CC1)S(=O)(=O)c2ccc(Cl)cc2 K786-3588 0.1 3.1 2.4 NONAGG 2.12E+04 OVERLAP Cc1c(sc2ncnc(N3CCN(CC3)c4ccccn4)c12)C(=O)Nc5ccccc5F K823-1880 8 6.5 2.3 NONAGG 2.45E+06 SCATTER CCCN(CCC)CCCNC(=O)C1=NN(C (=O)c2ccccc12)c3cccc(OC)c3 K999-0215 11.5 18.4 0.3 NONAGG 2.02E+04 OVERLAP COc1ccc(cc1)n2nnc3C(=O)N(CC(=O)Nc4ccccc4OC)C=Nc23 C656-0644 9.4 2.4 5.7 NONAGG 1.14E+05 SCATTER_80 Cc1ccsc1\C=N\Nc2nc3ccccc3s2 K072-0220 42.6 11.8 5.6 AGG 1.26E+06 SCATTER Cc1ncc(CO)c2C=C(C(=O)N)\C(=N\c3ccc(cc3)C(F)(F)F)\Oc12 K227-0089 7.3 8.9 2.3 NONAGG 7.95E+04 SCATTER_80 COc1ccc(CCN2C(=O)c3sccc3N=C2SCC(=O)Nc4cc(C)on4)cc1OC K292-8.8 12.4 2.6 NONAGG 1.47E+06 SCATTER

[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 K781-3644 96.3 11.5 5.5 AGG 2.10E+06 SCATTER K786-5352 97.1 2.0 13.8 AGG 5.91E+05 SCATTER K869-0147 8.6 2.4 0.6 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 C692-0406 4.2 4.8 3.4 NONAGG 1.22E+04 NONSCATTER_80 K075-1398 7.7 7.0 4.4 NONAGG 9.78E+05 SCATTER K263-0047 8.8 6.8 5.8 NONAGG 6.45E+05 SCATTER K292-0969 92.3 6.8 2.2 AGG 1.50E+06 SCATTER K781-5636 6.4 5.5 3.1 NONAGG 1.21E+05 SCATTER_80 K786-5746 1.1 5.4 1.8 NONAGG 1.44E+04 OVERLAP K889-0925 10 18.0 5.6 NONAGG 1.24E+06 SCATTER C730-0394 24.4 4.6 3.8 AGG 3.20E+04 OVERLAP K075-2067 4.4 8.5 0.2 NONAGG 3.25E+05 SCATTER K263-0709 10.2 4.5 2.3 NONAGG 1.20E+05 SCATTER_80 K404-0215 2.4 1.8 2.1 NONAGG 1.75E+04 OVERLAP K783-0188 73.1 12.1 1.4 AGG 2.41E+06 SCATTER K786-6192 37.9 8.8 25.6 NONAGG 1.65E+04 OVERLAP K891-0156 20.3 4.3 3 AMBIG 1.40E+06 SCATTER C742-0611 4.6 3.0 0.7 NONAGG 4.41E+04 OVERLAP K088-1560 13.4 16.2 0 AMBIG 2.87E+06 SCATTER K272-1287 1.7 6.6 1.6 NONAGG 2.74E+04 OVERLAP K410-0751 5.5 17.5 1.4 NONAGG 2.22E+04 OVERLAP

FC(F)(F)c1ccc(\C=C\2/Sc3ccccc3NC2=O)cc1 K783-5274 20.3 2.7 2.1 AMBIG 1.08E+06 SCATTER COCCNC(=O)CCS(=O)(=O)Cc1cccc(Cl)c1 K786-7236 3.2 7.6 4 NONAGG 1.61E+04 OVERLAP COc1ccc(cc1)n2cnc3cc(ccc23)C(=O)NCC4CCCO4 K894-0174 3.9 12.8 0.6 NONAGG 1.23E+04 NONSCATTER_80 Fc1ccc(cc1)n2ncc3C(=O)N(CC(=O)N4CCN(CC4) c5ccccc5)c=nc23 C801-0362 34.5 7.0 5.1 AGG 5.21E+05 SCATTER CCOc1cccc2C=C(C(=O)Nc3cccc(c3) C(F)(F)F)\C(=N\c4ccc(cc4)C(=O)O)\Oc12 K220-48090 74.7 11.4 18.3 AGG 3.26E+04 OVERLAP CCN(CC)C(=O)CSC1=Nc2ccccc2C3=NC (Cc4c[nH]c5ccccc45)C(=O)N13 K279-0112 6.4 9.4 4.6 NONAGG 1.44E+04 OVERLAP COCCNS(=O)(=O)c1ccc(Oc2ccc(cc2)S(=O)(=O) NCCOC)cc1 K691-0077 0.6 0.2 4 NONAGG 1.23E+04 NONSCATTER_80 Cc1cc(C)c(c(C)c1)S(=O)(=O)NCc2ccc(cc2)C(=O)O K783-5311 4.9 14.7 0.6 NONAGG 1.41E+04 OVERLAP CCCCOc1ccc(cc1)C(C)NC(=O)C2CCCN(C2)S(=O)(=O)CCC K786-9706 8.9 4.0 13.8 NONAGG 7.65E+03 NON_SCATTER CCN(CC)CCCNC(=O)c1sc2ncnc(N(C)c3ccccc3)c2c1C K895-0299 9.4 7.7 5.3 NONAGG 1.90E+04 OVERLAP NS(=O)(=O)c1ccc(N\N=C(\c2ccccc2)/c3ccc(Br)cc3)cc1 K007-0498 86.8 6.5 5.8 AGG 1.97E+06 SCATTER COc1ccc(N2C(=O)N(CC(=O)NCc3ccc(C)cc3) c4ccccc4c2=o)c(oc)c1 K221-3208 7.4 13.5 2.9 NONAGG 1.99E+04 OVERLAP CC1CN(CCN1c2cccc(C)c2)C(=O)CCN3C (=S)Nc4cc5OCOc5cc4C3=O K284-5355 24.8 11.7 2 AGG 1.33E+06 SCATTER Cc1cccc(Nc2nc(C)nc3sc4CCCc4c23)c1 K696-0253 1.8 6.1 10.5 NONAGG 4.54E+04 OVERLAP CCOc1ccc(NC(=O)CN2C(=O)C3(OCCCO3)c4ccccc24)cc1 K784-8399 1.6 7.2 5.4 NONAGG 5.85E+05 SCATTER COCCN(C(C)c1cccnc1)C(=S)Nc2cccc(OC)c2 K788-0841 2.5 2.7 0.9 NONAGG 1.44E+04 OVERLAP CCOC(=O)CNC(=O)C1=CN(C(=O)c2ccccc12)c3ccc(C)c(C)c3 K937-0786 2.2 0.7 2.4 NONAGG 1.67E+04 OVERLAP Oc1ccc(cc1)\N=C\c2cc(ccc2O)[N+](=O)[O-] 000L- 1397 0.1 0.9 9 NONAGG 4.35E+05 SCATTER [O-][N+](=O)c1ccc(cc1)c2ccc(cc2)\N=C\c3ccccc3 0564-0071 11.3 2.5 8.4 AMBIG 7.12E+05 SCATTER [O-][N+](=O)c1ccccc1C(=O)Nc2nc(cs2)c3ccc4ccccc4c3 0800-0128 75 13.0 14.2 AGG 2.74E+06 SCATTER Clc1ccc(cc1)c2csc(n2)\C(=C\c3cccnc3)\C#N 1085-1055 9.1 19.9 8.4 NONAGG 2.04E+05 SCATTER_80 Clc1ccc(cc1)c2csc(NC(=O)c3cccc(Cl)c3)n2 1488-0481 90.9 7.0 36.6 AGG 2.03E+06 SCATTER [O-][N+](=O)c1ccc(N\N=C\c2ccc(Cl)cc2)c(c1)[N+](=O)[O-] 1682-3.3 0.1 0.3 NONAGG 1.85E+06 SCATTER

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)s2 0205 1814-1809 10.3 1.9 4.4 NONAGG 5.88E+03 NON_SCATTER 2108-1341 57.3 2.9 16.4 AGG 1.51E+06 SCATTER 2237-0104 63.3 0.1 11.8 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)cc3 2777-0761 3.6 2.8 7.2 NONAGG 2.56E+04 OVERLAP 0285-0092 0.4 3.1 1 NONAGG 1.35E+06 SCATTER 0590-0525 83.1 9.6 5.8 AGG 2.61E+06 SCATTER 0804-0062 2.2 4.8 1.8 NONAGG 2.27E+06 SCATTER 1123-0017 1.2 1.7 1.2 NONAGG 8.02E+03 NON_SCATTER 1523-5774 82.8 4.3 9.8 AGG 4.36E+05 SCATTER 1687-0217 62.1 0.9 30.3 AGG 5.20E+03 NON_SCATTER 1889-2996 41.5 6.7 11.6 AGG 3.25E+06 SCATTER 2113-0058 4.1 4.4 16.5 NONAGG 1.15E+06 SCATTER 2262-4150 78.8 6.1 52 AGG 6.49E+04 SCATTER_80 3202-0050 30.9 1.9 19.2 AGG 4.94E+05 SCATTER 0325-0403 83.7 6.1 41.4 AGG 9.93E+05 SCATTER 0596-0032 14.6 5.1 4.5 AMBIG 3.63E+06 SCATTER 0844-0233 28.2 2.5 6.6 AGG 6.00E+04 SCATTER_80 1184-1702 61.8 3.2 6.7 AGG 5.89E+05 SCATTER 1563-0009 2.6 1.2 9.3 NONAGG 4.14E+03 NON_SCATTER 1687-0292 90.8 4.0 55.2 AGG 1.69E+04 OVERLAP 1906-0077 51.2 1.0 18.4 AGG 1.74E+06 SCATTER

[O-][N+](=O)c1ccc(Cl)c(N\C=C\2/N=C(OC2=O)c3ccc(Cl)cc3)c1 2113-0122 12.4 0.6 19.3 AMBIG 3.08E+05 SCATTER Cc1ccc(cc1)c2csc(Nc3ccccc3Cl)n2 2293-4303 24.8 7.2 20.4 AGG 3.57E+06 SCATTER Clc1ccc(Sc2ccccc2\C=C/3\SC(=O)NC3=O)cc1 3229-1438 59.8 0.3 9 AGG 8.48E+05 SCATTER Oc1ccc2ccccc2c1C=C3C(=O)NC(=O)NC3=O 0326-0520 0.4 7.4 2.4 NONAGG 7.57E+03 NON_SCATTER Oc1ccccc1\C=N\Nc2nnc3c4ccccc4n(Cc5ccccc5)c3n2 0712-0077 13.8 10.4 7.3 AMBIG 1.81E+05 SCATTER_80 Oc1ccccc1\C=N\NC(=O)C(=O)N\N=C\c2ccccc2O 0896-4285 28.5 21.5 15.1 AGG 3.82E+05 SCATTER COc1ccc(\C=N\Nc2nc(cs2)c3ccc(Cl)cc3)cc1 1185-0334 40.6 3.3 20.1 AGG 1.64E+06 SCATTER COC(=O)C1=C(C)NC(=C(C1c2ccc(Cl)cc2Cl)C(=O)OC)C 1630-0098 6.2 5.7 2.1 NONAGG 6.20E+04 SCATTER_80 CC(C)(C)c1cc(Cl)c(O)c(c1)\N=C\c2ccccc2O 1688-0101 0.2 9.9 2.9 NONAGG 2.46E+04 OVERLAP Oc1c(Cl)cc(Cl)cc1\C=N\NC(=O)c2cccc(c2)[N+](=O)[O-] 1910-1439 80.3 3.7 11.5 AGG 8.23E+04 SCATTER_80 [O- ][N+](=O)c1cccc(\C=C\C2=N\C(=C\Nc3ccc4ccccc4c3)\C(=O)O2)c1 2124-0315 31 0.3 8.9 AGG 1.83E+06 SCATTER COC(=O)c1cc(N\N=C\2/C(=O)C=Cc3ccccc23)cc(c1)C(=O)OC 2294-1243 0.1 2.4 2 NONAGG 1.19E+05 SCATTER_80 Clc1ccc(COc2ccc(\C=C/3\NC(=S)NC3=O)cc2)c(Cl)c1 3229-2666 6.5 31.0 4.7 NONAGG 2.28E+06 SCATTER Oc1ccccc1\C=N\N=C\C=C\c2ccccc2 0350-0137 42.7 10.7 4.8 AGG 9.02E+05 SCATTER Oc1ccccc1\C=N\N=C/2\C(=O)Nc3ccccc23 0784-0183 1.6 0.3 0.3 NONAGG 7.76E+04 SCATTER_80 Oc1ccc(cc1\C=N\NC(=O)c2cccs2)[N+](=O)[O-] 0906-2979 6 12.3 3.1 NONAGG 3.06E+05 SCATTER_80 Cc1ccc(cc1)c2csc(n2)\C(=C\c3cccc(c3)[N+](=O)[O-])\C#N 1246-0717 4 2.2 6 NONAGG 1.94E+06 SCATTER COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)O)C 1630-0753 1.5 9.1 0.6 NONAGG 5.08E+03 NON_SCATTER Oc1ccc(Br)cc1\C=N\NC(=O)c2cccc(Cl)c2 1699-1961 38.7 23.9 1.7 AGG 2.37E+06 SCATTER CN(C)c1ccc(\C=C(/NC(=O)c2ccccc2)\C(=O)N\N=C\c3ccccc3O)cc1 1936-2266 49.4 0.1 1.2 AGG 1.37E+06 SCATTER Oc1ccc(cc1)\N=C\c2ccc(OCc3ccccc3)cc2 2166-0152 20.9 7.8 4.7 AMBIG 4.06E+05 SCATTER OC1=NC(=NC(=O)/C/1=C/c2ccc(O)cc2)S 2332-0599 0.8 0.2 4.7 NONAGG 6.41E+03 NON_SCATTER Brc1ccc2NC(=O)\C(=N/c3ccc4ccccc4c3)\c2c1 3235-68.2 2.5 1.1 AGG 7.19E+05 SCATTER

0393-0188 62.7 9.6 14.5 AGG 2.94E+06 SCATTER 0784-0233 22.6 6.8 11.4 AMBIG 9.82E+04 SCATTER_80 0945-0604 34 5.0 14.7 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)n2 0039 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)n2 1252-1580 76.3 22.4 9 AGG 2.13E+06 SCATTER 1630-1125 0.3 12.1 2.7 NONAGG 1.30E+04 NONSCATTER_80 1719-1336 0.4 2.8 4.9 NONAGG 9.76E+05 SCATTER 1951-2578 9.7 2.6 1.5 NONAGG 1.87E+05 SCATTER_80 2166-1998 4.8 12.9 2.9 NONAGG 9.70E+03 NON_SCATTER 2357-3049 49.2 1.9 24.1 AGG 2.73E+05 SCATTER_80 3253-0361 95.1 2.3 22.4 AGG 1.30E+06 SCATTER 0485-0277 88.4 4.0 20.7 AGG 1.97E+06 SCATTER 0800-0109 99 10.2 26 AGG 2.19E+06 SCATTER 0945-0607 66 8.3 14.5 AGG 6.23E+05 SCATTER 1271-0303 0.5 29.7 9.4 NONAGG 4.43E+04 OVERLAP 1636-0257 12.8 8.2 2.5 AMBIG 5.06E+05 SCATTER 1814-1801 52.3 2.6 9.1 AGG 2.97E+05 SCATTER_80 1951-2583 5.3 1.8 3.5 NONAGG 1.97E+06 SCATTER 2180-0282 75.6 7.9 6.1 AGG 3.36E+05 SCATTER 2357-3050 82.4 2.6 24.7 AGG 1.26E+06 SCATTER 3253-0416 89.6 4.7 19.2 AGG 5.21E+05 SCATTER 0547-0134 88.9 2.2 7.2 AGG 9.36E+05 SCATTER

O=C(Nc1nc(cs1)c2ccc3ccccc3c2)c4cccs4 0800-0121 98.4 9.1 35.7 AGG 3.00E+06 SCATTER [O-][N+](=O)c1cccc(c1)C(=O)Nc2nc(cs2)c3ccc(Cl)c(Cl)c3 1000-0257 91.5 5.8 38.5 AGG 9.22E+04 SCATTER_80 Clc1ccc(\C=N\NC(=O)c2cccs2)c(Cl)c1 1469-0079 10.7 15.2 19.5 NONAGG 1.49E+06 SCATTER CC1=NN(C(=O)/C/1=N/Nc2ccc(cc2)C(=O)O)c3nc(cs3)c4ccc(C)cc4 1652-1211 14.5 9.9 4.6 NONAGG 6.57E+05 SCATTER CCCCCCc1cc(\C=C\2/C(=O)Nc3ccccc23)c(O)cc1O 1814-1806 95.4 5.5 71.1 AGG 7.67E+05 SCATTER Oc1ccc(Br)cc1\C=N\NC(=O)CNC(=O)c2cccs2 2009-1465 11.8 3.5 11.6 AMBIG 2.20E+05 SCATTER_80 [O-][N+](=O)c1ccc(Cl)c(c1)C2=N\C(=C/c3ccc(Br)cc3)\C(=O)O2 2192-1322 6 1.7 9.2 NONAGG 2.70E+04 OVERLAP [O-][N+](=O)c1cccc(\C=C(/NC(=O)c2cccs2)\C(=O)Nc3ccccc3Br)c1 2681-3685 63.5 4.2 10 AGG 1.64E+06 SCATTER Oc1ccc2ccccc2c1\C=N\NC(=O)c3cc(n[nH]3)c4ccc5ccccc5c4 3253-2326 77.7 10.2 40.7 AGG 2.98E+06 SCATTER Clc1ccc(cc1)c2cc([nH]n2)C(=O)N\N=C\c3c[nH]c4ccccc34 3253-2866 73.3 1.4 10.2 AGG 1.11E+06 SCATTER Oc1ccccc1\C=N\NC(=O)c2cc(n[nH]2)c3ccc(Cl)cc3Cl 3254-3800 45.8 2.2 28.6 AGG 5.16E+05 SCATTER Clc1ccc(COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 3794-0023 1.8 15.4 0.5 NONAGG 3.90E+05 SCATTER Clc1ccc(NC2=NC(=O)\C(=C/3\C(=O)Nc4ccccc34)\S2)cc1 4356-1378 101 7.9 95.4 AGG 7.99E+05 SCATTER COC(=O)C1=C(C)NC(=C(C1c2oc(cc2)c3cc(Cl)ccc3Cl)C(=O)OC)C 4476-1849 49.9 1.0 6.1 AGG 1.80E+06 SCATTER CC(C)(C)c1cc(C=C2C(=O)NC(=O)NC2=O)cc(c1O)C(C)(C)C 4896-1256 55 39.6 4.6 AGG 4.47E+05 SCATTER CCOC(=O)c1ccc(cc1)N2C(=Nc3ccccc3C2=O)\C=C/4\C (=O)Nc5ccccc45 5043-0016 13.4 16.3 7.9 AMBIG 3.37E+04 OVERLAP Oc1ccc(\C=C\2/C(=O)ON=C2c3ccc(Cl)cc3)cc1 5895-0010 25.8 57.9 11.2 AGG 1.29E+04 NONSCATTER_80 Oc1ccc(Nc2nc(cs2)c3ccc(Cl)cc3)cc1 8002-9863 81.4 6.1 16.2 AGG 3.92E+05 SCATTER OC(=O)c1ccc(cc1)\N=C\c2ccc(OCc3ccccc3)cc2 8004-0279 3.9 1.6 0.7 NONAGG 1.56E+05 SCATTER_80 Oc1ccc(Br)cc1\C=N\NC(=O)c2cc(n[nH]2)c3cccs3 3253-4022 91.6 1.8 82.6 AGG 1.67E+06 SCATTER Oc1ccc(Br)cc1\C=N\NC(=O)C2=NNC(=O)C=C2 3331-0750 8.2 5.8 7.1 NONAGG 1.73E+05 SCATTER_80 [O-][N+](=O)c1ccc(NNC(=O)c2cccs2)c(c1)[N+](=O)[O-] 3902-0473 4.2 33.4 4 NONAGG 6.67E+03 NON_SCATTER Clc1ccc(CN2C(=O)N\C(=C/c3ccc(OCc4ccccc4)cc3)\C2=O)cc1 4371-65.5 1.8 21.6 AGG 2.82E+05 SCATTER_80

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)cc1 6384 4476-4106 88.3 1.2 12.3 AGG 2.27E+06 SCATTER 4896-4994 0.5 13.1 4.2 NONAGG 3.96E+04 OVERLAP 5186-0397 85 18.3 9.2 AGG 3.70E+05 SCATTER 8001-2346 83.9 1.7 29.5 AGG 1.82E+06 SCATTER 8003-0803 2.3 4.0 10.7 NONAGG 6.17E+04 SCATTER_80 8004-1260 12.8 1.6 11.6 AMBIG 1.58E+06 SCATTER 3254-0603 52.5 1.0 1.7 AGG 2.44E+05 SCATTER_80 3331-3149 54 5.8 11.3 AGG 4.38E+05 SCATTER 3970-1135 3 3.2 0.6 NONAGG 9.94E+05 SCATTER 4449-1405 20.8 3.5 12.8 AMBIG 2.79E+04 OVERLAP 4478-4729 15 26.3 9.4 AMBIG 4.03E+06 SCATTER 4896-5188 27.2 3.9 6.8 AGG 1.42E+04 OVERLAP 5186-0398 38.9 8.0 6.3 AGG 1.50E+04 OVERLAP 8001-4897 67.3 13.5 26.3 AGG 2.40E+04 OVERLAP 8003-2415 75.3 3.9 33.5 AGG 1.14E+06 SCATTER 8004-1427 1.3 1.3 4.4 NONAGG 1.19E+05 SCATTER_80 3254-3201 59 4.5 7.7 AGG 1.67E+05 SCATTER_80 3379-0203 0.6 2.5 5 NONAGG 1.57E+04 OVERLAP 3970-2183 5.5 11.7 5 NONAGG 6.35E+04 SCATTER_80 4449-1925 97 12.8 53.7 AGG 4.69E+05 SCATTER 4479-0556 2.6 7.3 0.3 NONAGG 7.39E+03 NON_SCATTER 4896-5204 17.2 8.2 5.1 AMBIG 6.05E+05 SCATTER

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)c1 5311-0132 57 11.7 13.7 AGG 9.90E+05 SCATTER 8001-9289 80.8 27.7 15.4 AGG 3.30E+06 SCATTER 8003-7927 12.9 3.9 5.9 AMBIG 7.55E+05 SCATTER 8004-2736 87.9 8.8 8.2 AGG 3.47E+06 SCATTER 3254-3219 30.7 2.5 6.2 AGG 6.08E+04 SCATTER_80 3388-0871 95.7 0.5 14.4 AGG 3.16E+05 SCATTER 4076-0222 99.2 1.6 55.3 AGG 7.25E+05 SCATTER 4469-0432 5.5 0.5 1.4 NONAGG 9.20E+03 NON_SCATTER 4489-8151 92.4 9.0 5.7 AGG 7.48E+05 SCATTER 4896-5243 34.1 45.6 8 AGG 1.88E+05 SCATTER_80 5432-0037 67.4 7.6 5.1 AGG 5.32E+05 SCATTER 8002-2154 89.7 0.1 41.2 AGG 2.74E+06 SCATTER 8003-8143 35.3 7.6 6.9 AGG 1.02E+06 SCATTER 8004-3093 0.6 6.2 0.4 NONAGG 6.28E+05 SCATTER 3254-3286 66.6 9.4 21.6 AGG 6.99E+04 SCATTER_80 3393-0114 0.4 8.6 4.6 NONAGG 6.22E+03 NON_SCATTER 4112-3656 39.9 1.9 11.1 AGG 3.49E+05 SCATTER 4469-0604 100 9.9 18.3 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)cc1 4649-0220 9.7 4.6 0.7 NONAGG 2.82E+06 SCATTER 4896-5245 99.6 4.0 30.1 AGG 2.88E+06 SCATTER 5682-0009 3 17.2 1.6 NONAGG 8.12E+03 NON_SCATTER 8002-2326 32.9 4.6 9.3 AGG 1.01E+06 SCATTER

Oc1ccccc1\N=C\c2ccc(OC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O- ])cc2 8003-9095 22.5 4.1 3.4 AMBIG 8.88E+05 SCATTER Oc1ccc(Cl)cc1\N=C\c2cccc(c2)[N+](=O)[O-] 8004-4089 7.5 12.7 4.4 NONAGG 1.38E+06 SCATTER [O- ][N+](=O)c1ccc(Cl)c(\C=N\NC(=O)c2cc(n[nH]2)c3ccc4ccccc4c3)c1 3254-3297 30 18.8 9.5 AGG 1.89E+05 SCATTER_80 Clc1ccc(COc2ccc(Br)cc2C=C3C(=O)NC(=O)NC3=O)cc1 3681-1190 94.9 10.5 20.4 AGG 1.39E+06 SCATTER CC1=NOC(=O)/C/1=C/c2ccc(OCc3ccc(Cl)cc3)cc2 4171-0235 81.1 15.2 4.3 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 4476-0252 97.1 2.5 3 AGG 1.30E+06 SCATTER Oc1ccc2ccccc2c1\C=N\S(=O)(=O)c3ccc(Cl)cc3 4676-1076 1.7 14.9 3.2 NONAGG 1.15E+05 SCATTER_80 CSc1ccc(\C=C\2/C(=O)Nc3ccc(Br)cc23)cc1 4896-5304 95 17.2 26 AGG 1.57E+06 SCATTER Clc1ccc(CN\C=C\2/C(=O)Nc3ccccc23)cc1 5682-0014 77.9 24.4 0.3 AGG 8.34E+05 SCATTER [O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Oc2ccc(cc2)C (=O)OCc3ccccc3 8002-5376 26.3 8.3 3.1 AGG 8.70E+05 SCATTER Oc1c(I)cc(I)cc1\C=N\c2ccc(cc2)[N+](=O)[O-] 8003-9574 50.1 1.2 0.2 AGG 7.58E+05 SCATTER Oc1ccc(cc1\C=N\c2ccc3nc(oc3c2)c4ccc5ccccc5c4)[N+](=O)[O-] 8004-4258 2.3 1.3 9.1 NONAGG 8.98E+04 SCATTER_80 Oc1ccc(\C=N\NC(=O)c2cc(n[nH]2)c3ccc(OCc4ccccc4)cc3)cc1 3254-3578 77.1 3.8 72.5 AGG 2.08E+05 SCATTER_80 Cn1cc(C=C2C(=O)NC(=S)NC2=O)c3ccccc13 3720-3614 89.8 1.9 9.8 AGG 4.95E+05 SCATTER Oc1ccccc1\C=N\N=C\2/NC(=O)C(Cc3ccc(Cl)cc3)S2 4264-0007 99.4 5.4 50.2 AGG 1.07E+06 SCATTER CC1=C(C(C(=C(C)N1)C(=O)OCC=C)c2cccc(Cl)c2)C(=O)OCC=C 4476-0270 84.3 21.7 5.2 AGG 1.18E+06 SCATTER NC(=N)Nc1nc(cs1)c2ccc(O)c(O)c2 4854-0030 67.2 0.3 4.6 AGG 2.74E+04 OVERLAP COc1cc(\C=C\2/C(=O)Nc3ccc(Br)cc23)cc(Cl)c1O 4896-5349 49.8 0.4 6.9 AGG 2.39E+04 OVERLAP Cc1ccc(CN\C=C\2/C(=O)Nc3ccccc23)cc1 5682-0074 5.4 5.4 2.9 NONAGG 3.35E+04 OVERLAP O=C(Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1)\C=C/c3ccccc3 8002-7864 13.4 15.2 5 AMBIG 1.53E+05 SCATTER_80 OC(=O)c1ccc(cc1)\N=C\c2ccc(OCc3ccc(Br)cc3)cc2 8004-0254 21.9 9.7 5.7 AMBIG 1.72E+05 SCATTER_80 Oc1ccc(Cl)cc1\N=C\c2cc(Cl)cc(Cl)c2O 8004-4273 1.7 4.3 2.7 NONAGG 3.26E+04 OVERLAP Oc1ccc(Cl)cc1\N=C\c2ccc(Cl)c(c2)[N+](=O)[O-] 8004-10.9 13.1 4.4 NONAGG 1.73E+06 SCATTER

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)c1 4471 8006-5314 24.1 1.7 6.5 AGG 5.96E+05 SCATTER 8008-8749 34.8 1.4 9.3 AGG 1.38E+06 SCATTER K075-2837 10.6 2.0 6.1 NONAGG 1.25E+05 SCATTER_80 K939-0012 12.8 0.8 3 AMBIG 6.92E+04 SCATTER_80 8005-1425 3.5 4.6 0.4 NONAGG 1.33E+05 SCATTER_80 8006-5344 12.3 4.9 1.8 AMBIG 7.84E+04 SCATTER_80 8011-8270 29.9 17.3 1.9 AGG 6.84E+03 NON_SCATTER K088-0918 23.5 2.6 16.6 AMBIG 1.32E+05 SCATTER_80 K939-0013 91.7 13.9 16.4 AGG 1.96E+06 SCATTER 8005-1521 20.9 2.3 33.8 AMBIG 1.17E+05 SCATTER_80 8007-4133 64.7 8.1 18.2 AGG 2.75E+06 SCATTER 8013-1348 5.5 9.9 2.8 NONAGG 3.44E+05 SCATTER K091-1157 36 0.9 21.4 AGG 1.40E+04 OVERLAP K939-0042 89.3 7.4 35.7 AGG 1.83E+06 SCATTER 8005-5186 14 6.8 11.8 AMBIG 2.28E+05 SCATTER_80 8007-8341 82.4 4.4 20.2 AGG 5.44E+05 SCATTER C064-0401 98.1 8.2 45.4 AGG 2.24E+06 SCATTER K241-0204 22.1 3.6 4.8 AMBIG 5.45E+05 SCATTER K939-0048 14.6 9.6 2.7 AMBIG 4.85E+04 SCATTER_80 8005-7538 1.6 0.7 1.8 NONAGG 1.23E+04 NONSCATTER_80 8008-3055 97.5 12.3 70.1 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

Cc1ccccc1\C=C\2/C(=O)Nc3ccc(Br)cc23 C131-0029 90.3 1.5 9.1 AGG 8.15E+05 SCATTER [O-][N+](=O)c1cccc(c1)C2C=C(Nc3nnnn23)c4ccc(Cl)cc4 K832-1618 37.5 1.2 7.2 AGG 1.73E+05 SCATTER_80 Cc1ccc2NC(=O)\C(=C/c3ccc(Br)cc3)\c2c1 K939-0049 32.2 7.3 9.7 AGG 2.31E+06 SCATTER Oc1ccc2ccccc2c1\C=N\Nc3nc(cs3)c4ccccc4 8005-8620 89.5 8.1 9.6 AGG 1.78E+06 SCATTER Clc1ccc(\C=N\c2ccc3C(=O)NC(=O)c3c2)c(Cl)c1 8008-5780 4.6 14.4 1.5 NONAGG 5.15E+03 NON_SCATTER Clc1ccc(\C=C\2/C(=O)Nc3ccc(Cl)cc23)cc1 C131-0049 47 12.5 25.7 AGG 1.58E+06 SCATTER COc1ccc(\C=C\2/C(=O)Nc3ccccc23)cc1OC K939-0003 2.9 1.7 3.5 NONAGG 1.68E+05 SCATTER_80 Cc1ccc2NC(=O)\C(=C/c3ccccc3)\c2c1 K939-0050 18.4 13.3 5.8 AMBIG 2.25E+05 SCATTER_80 Oc1c(Cl)cc(Cl)cc1\C=N\Nc2nc(cs2)c3ccccc3 8005-8816 92.1 4.1 23.8 AGG 1.28E+06 SCATTER Oc1ccc(\C=N\NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)c(O)c1 8008-6103 32.5 0.1 10.9 AGG 1.70E+05 SCATTER_80 Brc1ccc(N\C=C\2/C(=O)Nc3ccccc23)cc1 C285-0027 28.5 16.6 12.4 AGG 6.36E+05 SCATTER O=C1Nc2ccccc2/C/1=C/c3ccccn3 K939-0004 0.1 2.6 3.5 NONAGG 7.09E+03 NON_SCATTER Cc1c(O)cc(O)c2C(=O)C(=C(Oc12)c3ccc(O)c(O)c3)O N025-0038 10.1 6.2 3.5 NONAGG 7.42E+03 NON_SCATTER [O-][N+](=O)c1cc(\C=N\c2ccc(Cl)cc2C#N)ccc1Br 8006-1809 21.3 1.7 17.5 AMBIG 1.83E+04 OVERLAP Oc1ccc2ccccc2c1\C=N\NC(=O)C(=O)Nc3cc(Cl)ccc3Cl 8008-6105 93.9 7.7 6.2 AGG 4.16E+05 SCATTER [O-][N+](=O)c1ccc(N\C=C\2/C(=O)Nc3ccccc23)cc1 C285-0046 0.3 0.5 1.1 NONAGG 3.49E+05 SCATTER Fc1ccccc1\C=C\2/C(=O)Nc3ccccc23 K939-0006 3 2.3 1.1 NONAGG 3.05E+05 SCATTER_80 OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3 N043-0002 7.3 5.2 2.7 NONAGG 1.46E+04 OVERLAP CC1=CC(=O)N2N=CN(COCCO)C2=N1 000A- 0413 0.5 0.1 0.1 NONAGG 5.98E+04 SCATTER_80 C[N+](C)(C)C\C=C/1\COCO1 1735-0003 2.3 3.4 2.4 NONAGG 1.73E+04 OVERLAP CCCCS(=O)(=O)N=C1NCN(C)CN1 2812-0067 0.1 3.3 2.9 NONAGG 1.52E+04 OVERLAP C1CN(CCN1C(c2ccccc2)c3ccccc3)c4nc5ccccc5n6cnnc46 3454-3132 5.7 12.1 2.5 NONAGG 2.94E+06 SCATTER CC[N+](CC)(CCCS(=O)(=O)[O-])CC#C 4095-8.9 3.9 2.4 NONAGG 1.09E+04 NON_SCATTER

CCN1C2=C(CCC2)C(=N)C3=C1CCCC3 CCOc1cc(O)c(cc1CC)c2n[nH]cc2c3ccccc3 CCCC[n+]1cc([NH-])on1 0084 4817-2839 2.6 2.4 4.5 NONAGG 2.07E+04 OVERLAP 5223-6433 99.8 1.7 18.8 AGG 3.45E+06 SCATTER 6292-0836 0.2 2.7 3.7 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 8008-7438 3.2 6.6 2.5 NONAGG 6.54E+04 SCATTER_80 8010-7655 1.2 1.6 2 NONAGG 1.83E+04 OVERLAP 0054-0133 37.8 4.6 0.6 AGG 1.13E+06 SCATTER 1749-0054 0.2 1.5 1.4 NONAGG 1.04E+04 NON_SCATTER 3013-0032 0.7 0.3 3.6 NONAGG 2.08E+04 OVERLAP 3555-0231 1.4 2.5 3.8 NONAGG 9.19E+05 SCATTER 4111-0016 26.7 1.7 6.2 AGG 3.22E+06 SCATTER 4850-0051 2 1.4 0.1 NONAGG 4.63E+04 OVERLAP 5820-3454 1.8 1.5 0.9 NONAGG 9.50E+03 NON_SCATTER 8002-0600 3.3 3.5 0.7 NONAGG 2.50E+04 OVERLAP 8008-7909 9.9 5.2 0.7 NONAGG 3.92E+06 SCATTER 8010-8356 4.8 1.7 2.5 NONAGG 2.65E+04 OVERLAP 0073-0061 4.1 5.0 2.5 NONAGG 2.44E+04 OVERLAP 1927-7776 16.8 19.3 5.3 AMBIG 7.79E+05 SCATTER 3215-0392 17.7 7.7 6.2 AMBIG 3.74E+06 SCATTER 3573-0047 0.6 0.4 2.1 NONAGG 2.78E+05 SCATTER_80 4153-0026 1.5 1.2 3.1 NONAGG 1.83E+04 OVERLAP 4850-0235 13.3 10.2 1.1 NONAGG 9.85E+04 SCATTER_80

CC(=O)Oc1c(C)[n+](C)cc2COC(C)(C)OCc12 5858-0016 0.7 0.6 1.1 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 8004-9336 0.1 1.4 0.7 NONAGG 1.12E+05 SCATTER_80 CCCS(=O)(=O)C(Cl)\C(=C(\C(=O) c1ccc(c)cc1c)/[n+]2ccccc2)\s(=o)(=o)ccc 8009-1369 3.5 4.8 2.9 NONAGG 1.31E+05 SCATTER_80 NC1=NC(=O)N(CCC#N)C=C1F 8011-9688 0.2 1.7 2.9 NONAGG 2.36E+04 OVERLAP CC1=C(COc2c3OC(=O)C=Cc3cc4ccoc24)CC(C)(C)CC1 0080-0066 81.4 10.7 8.3 AGG 2.71E+06 SCATTER CN(C)c1cc[n+](OC(=O)N2CCOCC2)cc1 2092-1154 13 1.4 5.6 AMBIG 4.59E+04 OVERLAP Cc1ccc(CN2CCN(CC2)\N=C\c3ccc(cc3)C(=O)O)c(C)c1 3254-2524 1.9 4.5 4.2 NONAGG 2.40E+04 OVERLAP COCc1c(nnn1c2nonc2N)C(=O)OC 3577-0039 1.5 5.9 2.4 NONAGG 8.03E+03 NON_SCATTER COC(=O)C(C)NC(=O)C1CCCN1S(=O)(=O)c2cc(C)c(Cl)cc2C 4347-7884 4.2 3.3 0.9 NONAGG 2.18E+04 OVERLAP [O-][N+](=O)\C(=C(/N1CCOCC1)\n2cncn2)\C(=C(Cl)Cl)Cl 4872-0220 5.8 3.1 1.6 NONAGG 3.75E+05 SCATTER CCN(CC)c1ncnc2c1sc3nc(C)cc(C)c23 6030-1633 7.2 18.2 8.3 NONAGG 1.75E+05 SCATTER_80 CNC(=O)N(O)C1N(\N=C\2/CCCc3nonc23)C(=S)SC1(C)C 8005-2285 1.6 0.7 0.5 NONAGG 1.31E+04 NONSCATTER_80 CC(C)(C)Nc1nc(NC(C)(C)C)nc(n1)N2CCNCC2 8009-2206 7.4 2.0 2.2 NONAGG 2.80E+05 SCATTER_80 CCC1=NC(N=C2C=C(C)C=C(C)N12)(C(F)(F)F)C(F)(F)F 8012-5922 3.3 6.4 3.4 NONAGG 3.78E+04 OVERLAP Nc1cc(ccc1O)S(=O)(=O)N 0234-0008 3.6 4.8 2 NONAGG 1.12E+04 NONSCATTER_80 Cc1csc(n1)C2=C(Oc3cc(O)c(C)cc3C2=O)C(F)(F)F 2188-2685 7 10.1 4.5 NONAGG 1.35E+05 SCATTER_80 CN(CC(F)(F)C(F)F)S(=O)C12CC3CC(CC(C3)C1)C2 3341-2306 3.1 4.2 1.3 NONAGG 6.97E+04 SCATTER_80 CC(Sc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3cc4OCOc4cc3Cl)C(=O)O 3601-0233 1.2 3.6 1.8 NONAGG 1.76E+04 OVERLAP CC(=C)CC1=C(C)N=C(N)NC1=O 4466-0300 2.2 2.1 3.7 NONAGG 2.37E+04 OVERLAP CC(C)OC(=O)C1=C2S\C(=C/c3occc3)\C(=O)N2C(=C(C#N)C1c4oc cc4)n 5066-0042 11.3 27.8 13.9 NONAGG 1.39E+06 SCATTER CCN1CCc2c(C1)sc3NC(NC(=O)c23)c4oc(COc5cccc(c5)C(F)(F)F)c c4 6049-0124 4 21.0 13.6 NONAGG 1.40E+06 SCATTER CCCOc1ccc(cc1)N2C(=O)CC(N3CCN(CC3)c4ccc(cc4)[N+](=O)[O- ])C2=O 8005-2983 23.2 1.9 0.5 AMBIG 2.97E+06 SCATTER CN1CCc2c(C1)nnn2c3ccccc3 8009-0.3 1.2 2.4 NONAGG 3.35E+04 OVERLAP