Covalent Ligands
Collection
Collection of experimental data from various covalent inhibitor studies.
•
1 item
•
Updated
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Compounds
stringlengths 11
11
| SMILES
stringlengths 16
46
⌀ | Avg_k_M^-1*S^-1
float64 -0
0
⌀ | HB-2_Cells_Viability%
float64 0.4
114
| CCD841_Cells_Viability%
float64 1
144
| HEK293_Cells_Viability%
float64 0.5
268
| Avg_%NNMT_activity
float64 -21.58
196
| NV3CP
float64 -1
0.85
⌀ | BSA
float64 -1
0.3
⌀ | K-Ras_G12C
float64 -1
0.81
⌀ | NNMT
float64 -1
1
⌀ | NUDT7
float64 -1
1
⌀ | OTUB2
float64 -1
1
⌀ | PBP_R504C
float64 -1
1
⌀ | PCAF
float64 0
0.45
⌀ | QSOX1
float64 0
0.31
⌀ | USP8
float64 -1
1
⌀ | NV3CP_DL
float64 0
1
| BSA_DL
float64 0
1
| K-Ras_G12C_DL
float64 0
1
| NNMT_DL
float64 0
1
| NUDT7_DL
float64 0
1
| OTUB2_DL
float64 0
1
| PBP_R504C_DL
float64 0
0
| PCAF_DL
float64 0
0
| QSOX1_DL
float64 0
0
| USP8_DL
float64 0
1
| Original_NUDT7
float64 0
1
⌀ | Repeat_5_per_well_NUDT7
float64 0
1
⌀ | Repeat_1_per_well_NUDT7
float64 0
1
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PCM-0102938
|
COc1ccc(C2CCCN2C(=O)CCl)cc1
| 0 | 12 | 24.3 | 6.4 | 27.75074 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0.18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0.86 | 1 |
PCM-0102964
|
C=CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1
| -0 | 101.9 | 102.6 | 87.2 | 31.36487 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102731
|
C=CC(=O)NC1CCN(c2ccccc2C(F)(F)F)C1
| 0 | 100.2 | 103.5 | 69.7 | 35.28246 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102135
|
O=C(CCl)Nc1ccccc1N1CCCC1
| 0 | 98.5 | 95 | 91.3 | 36.48339 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102169
|
Cl.O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1
| 0 | 8.8 | 33 | 8.6 | 36.85706 | 0 | 0 | 0.43 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102892
|
N#Cc1ccc(C(=O)NNC(=O)CCl)cc1
| 0 | 86.2 | 85.9 | 102.8 | 46.15551 | 0 | 0 | 0 | 0 | 0 | 0.14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102389
|
O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1
| 0 | 35.7 | 63 | 16 | 46.7093 | 0 | 0 | 0.12 | 0 | 0.1 | 0.14 | 0 | 0 | 0 | 0.13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102386
|
O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
| 0 | 42.2 | 75.9 | 39.1 | 47.37053 | 0 | 0 | 0.15 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102571
|
C=CC(=O)N1CCCC1C1COCCC1(C)O
| 0 | 106.8 | 107 | 104.1 | 48.504733 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102730
|
C=CC(=O)N1CCCn2c(cc3ccccc32)C1
| 0 | 103.8 | 92.2 | 85 | 48.59818 | 0.14 | 0 | 0 | 0 | 0 | 0.18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102718
|
C=CC(=O)N1Cc2ccc(S(=O)(=O)N(C)C)cc2C1
| 0 | 97.4 | 99.7 | 73.6 | 49.62607 | 0 | 0.3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102604
|
C=CC(=O)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
| 0 | 74.6 | 121.5 | 91.5 | 51.16035 | 0 | 0 | 0.31 | 0 | 0 | 0 | 0 | 0 | 0 | 0.26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102813
|
C#Cc1cccc(NC(=O)NC(=O)CCl)c1
| 0 | 74.1 | 82.2 | 73.2 | 52.09004 | 0 | 0 | 0 | 0 | 0.13 | 0.14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102767
|
C=CC(=O)N1CCCc2c([nH]c3c(F)cccc23)C1
| 0 | 89.2 | 96.6 | 96 | 52.97174 | 0 | 0.1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.15 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102675
|
C=CC(=O)N1CCCCC1c1cnn(C)c1
| 0 | 95.7 | 103.1 | 88.5 | 57.30527 | 0 | 0 | 0 | 0 | 0.1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102925
|
C=CC(=O)N1CCC(Oc2cnc3ccccc3n2)CC1
| 0 | 107.3 | 101.5 | 86.8 | 58.44304 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102752
|
C=CC(=O)N(C)CC1CCn2ccnc2C1
| 0 | 97.7 | 121.8 | 88.4 | 61.7797 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102530
|
C=CC(=O)N1CCC(c2nc3cccc(C)c3o2)CC1
| 0 | 107.7 | 100.9 | 94 | 62.28799 | 0 | -1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102489
|
C=CC(=O)N1CCCC1c1cccc2c1OCCO2
| 0 | 96.3 | 99.1 | 89.9 | 63.4154 | 0 | -1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102883
|
C=CC(=O)NC(=O)Nc1ccccc1
| 0 | 5.4 | 17.8 | 4 | 63.48585 | 0.52 | 0 | 0.18 | 0 | 0 | 0 | 0.47 | 0 | 0.28 | 0.44 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102950
|
Cl.O=C(CCl)NCc1ccccn1
| 0 | 100.4 | 109.3 | 97.4 | 68.99338 | -1 | 0 | 0.25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102673
|
C=CC(=O)N1CCC2C(CCCN2Cc2ccccc2)C1
| 0 | 101.6 | 115.8 | 85 | 70.012263 | 0.14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0103003
|
C=CC(=O)N1CCCN(C(=O)c2cc(Cl)cn2C)CC1
| 0 | 105.4 | 100.9 | 96.7 | 70.39504 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
PCM-0102269
|
Cl.O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1
| 0 | 6.3 | 24.2 | 7.9 | 70.65869 | 0.24 | 0 | 0.28 | 0 | 0 | 0.19 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102909
|
C=CC(=O)N1CCCC(Cc2nnc3ccccn23)C1
| -0 | 101 | 87.9 | 108.4 | 70.82697 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102640
|
C=CC(=O)N1CCc2sccc2C1c1cccs1
| 0 | 97.9 | 115.1 | 98.7 | 71.65337 | 0.18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102681
|
C=CC(=O)N1CCCC1C(=O)Nc1nc2ccccc2s1
| 0 | 95.7 | 114.7 | 79.7 | 73.76612 | 0 | 0 | 0.12 | 0 | 0 | 0 | 0 | 0 | 0 | 0.18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102336
|
O=C(CCl)Nc1ccnn1C1CCCC1
| 0 | 41.3 | 60.4 | 7.7 | 75.05658 | 0.14 | 0 | 0 | 0 | 0 | 0.19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102490
|
C=CC(=O)N1CCNC(=O)C1c1c(F)cccc1Cl
| 0 | 98.5 | 95.5 | 103.8 | 75.19701 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102373
|
Cl.O=C(CCl)N1CCN(c2ccccc2F)CC1
| 0 | 55.8 | 79.7 | 64.3 | 75.73391 | 0.31 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102687
|
C=CC(=O)N1CC(c2ccccc2)C2COCCC21
| -0 | 102.6 | 104.9 | 114 | 75.7934 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102531
|
C=CC(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1
| 0 | 106 | 106.2 | 91.3 | 76.85541 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102639
|
C=CC(=O)NC1(c2nnc3n2CCCC3)CCC1
| 0 | 101 | 131.4 | 122.7 | 77.3185 | 0.14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102527
|
C=CC(=O)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1
| 0 | 98.6 | 129.2 | 108.9 | 77.98807 | 0 | 0.09 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102611
|
C=CC(=O)N1CC(C)(C)C1c1cccs1
| 0 | 107.3 | 95.8 | 71.3 | 78.29156 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102944
|
Cc1nc(C2(NC(=O)CCl)CCCCCC2)no1
| 0 | 102.8 | 112.7 | 129.4 | 80.26205 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | null | null |
PCM-0103075
|
Cc1ccsc1CNC(=O)CCl
| 0 | 96.1 | 76.7 | 83.8 | 81.28754 | 0 | 0.21 | 0 | 0 | 0 | 0.55 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.1 |
PCM-0102708
|
Cc1ccc(Cn2ccsc2=NC(=O)CCl)cc1
| 0 | 36 | 3 | 7.9 | 82.68262 | 0.56 | 0 | 0 | 0 | 0.09 | 0 | 0 | 0 | 0 | 0.16 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102952
|
C=CC(=O)NCC1CCCc2sc(C)nc21
| 0 | 97.6 | 113.5 | 95.2 | 82.83612 | 0.14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102714
|
CN(CC1CC1)C(=O)CCl
| 0 | 97 | 84.8 | 88.3 | 83.16718 | 0.09 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102397
|
Cl.O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
| 0 | 20.7 | 67.3 | 31.7 | 83.32306 | -1 | 0 | 0.38 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0103081
|
CN(Cc1cc(Br)cs1)C(=O)CCl
| 0 | 5.1 | 45.5 | 11.9 | 83.89707 | -1 | 0 | 0.12 | 0 | 0 | 0 | 0.1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102309
|
CN1C(=O)c2ccc(NC(=O)CCl)cc2C1=O
| 0 | 52.5 | 61.2 | 67.2 | 83.92335 | 0.22 | 0 | 0.16 | 0 | 0.12 | 0.19 | 0 | 0 | 0 | 0.29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102370
|
COc1ccc(Cl)cc1NC(=O)CCl
| 0 | 3.7 | 34.6 | 3.3 | 84.37813 | 0.22 | 0 | 0 | 0 | 0.23 | 0.18 | 0 | 0 | 0 | 0.11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102791
|
COC(=O)NC(=O)CCl
| 0 | 105.7 | 122.6 | 94.3 | 85.37119 | 0 | 0 | 0 | 0 | 0 | 0.09 | 0 | 0 | 0 | -1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102720
|
C=CC(=O)NCC1(O)CCCC(C(F)(F)F)C1
| 0 | 93.2 | 107 | 105.7 | 85.76733 | 0.08 | 0 | 0 | 0 | 0 | 0.08 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102989
|
C=CC(=O)N1CCC(C(=O)c2cccs2)CC1
| 0 | 97.7 | 97.9 | 102 | 85.87951 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102486
|
C=CC(=O)NC(C)C(=O)N1CCc2ccccc21
| 0 | 99.8 | 89.6 | 99 | 86.47151 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.14 | 0 |
PCM-0102967
|
C=CC(=O)Nc1ccccc1C(=O)OC
| -0 | 90.2 | 81 | 68.8 | 87.31683 | -1 | 0 | 0 | 0 | 0.51 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102484
|
C=CC(=O)N(C)C1CCCCNC1=O
| 0 | 95.7 | 100.7 | 121.5 | 87.92115 | 0 | 0 | 0 | 0 | 0 | 0.11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0103066
|
Cc1cc(NC(=O)CCl)n(-c2ccccc2F)n1
| 0 | 64 | 65.3 | 36 | 90.003846 | -1 | 0 | 0 | 0 | 0 | 0.44 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102970
|
O=C(CCl)N1CCN(C(=O)C2CC2)CC1
| 0 | 83.8 | 72.5 | 66.6 | 90.265763 | 0 | -1 | 0 | 0 | 0.07 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102281
|
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1
| 0 | 7.1 | 62.6 | 9.5 | 90.548002 | 0.16 | 0 | 0.15 | 0 | 0.14 | 0 | 0 | 0 | 0 | 0.12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102684
|
C=CC(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1
| 0 | 99.9 | 103 | 104.7 | 90.576058 | 0 | 0 | 0 | 0 | 0.08 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102962
|
Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1
| 0 | 30.1 | 75.3 | 15.6 | 91.809031 | 0.22 | 0 | 0.39 | 0 | 0 | 0 | 0 | 0 | 0 | 0.11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102092
|
O=C(CCl)NC(=O)NCC1COc2ccccc2O1
| 0 | 49 | 33.4 | 7.6 | 91.866045 | 0 | 0 | 0.09 | 0 | 0 | 0 | 0 | 0 | 0 | 0.12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0103072
|
O=C(CCl)Nc1cccc(C(=O)N2CCSCC2)c1
| 0 | 34.5 | 55.2 | 7.8 | 92.142127 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.36 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102435
|
C=CC(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1
| -0 | 96.3 | 93.3 | 85.7 | 92.222041 | 0 | 0 | 0 | 0 | 0 | 0 | 0.1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102483
|
C=CC(=O)N(C)C1CCCc2nc(CC)sc21
| 0 | 98.1 | 103 | 97.3 | 93.037649 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102573
|
C=CC(=O)Nc1cccc(C(F)(F)F)c1
| 0 | 102.6 | 105.3 | 107.9 | 93.154554 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.39 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102467
|
C=CC(=O)N1CCC(CN)CC1.Cl
| 0 | 95.4 | 105.1 | 91 | 93.188191 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102375
|
O=C(CCl)Nc1ccccc1N1CCCC1=O
| 0 | 79.6 | 78 | 51.9 | 93.335781 | 0 | 0 | 0 | 0 | 0 | 0.13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102810
|
C=CC(=O)N1CCC(c2noc(C3CC3)n2)CC1
| 0 | 103.1 | 102.7 | 94.1 | 93.404257 | 0.13 | 0 | 0 | 0 | 0.06 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102795
|
O=C(CCl)NC(=O)c1ccc[nH]1
| 0 | 96.2 | 100.5 | 148.6 | 93.664172 | 0.79 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102511
|
Cc1ccc([N+](=O)[O-])c(NC(=O)CCl)c1C
| 0 | 91.5 | 75.4 | 56.3 | 93.829906 | 0 | 0 | 0 | 0 | 0.15 | 0.07 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0103009
|
CCc1sc(C(=O)NNC(=O)CCl)cc1C
| 0 | 70.4 | 68.3 | 73.2 | 94.026575 | 0.18 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0.09 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102972
|
O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1
| 0 | 84.6 | 106.5 | 76.6 | 94.352438 | 0 | 0 | 0 | 0 | 0 | 0.08 | 0 | 0 | 0 | 0.1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102475
|
C=CC(=O)N1CCC2(CCN(C)C2=O)CC1
| 0 | 94.8 | 100.3 | 85.3 | 94.724202 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102404
|
O=C(CCl)NC1C2CC3CC(C2)CC1C3
| 0 | 63.3 | 68.9 | 90.6 | 95.142968 | 0.14 | 0 | 0 | 0 | 0 | 0.33 | 0 | 0 | 0 | 0.08 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0103077
|
O=C(CCl)Nc1ccon1
| 0 | 77.3 | 61.1 | 64.8 | 95.28868 | 0 | 0 | 0 | 0 | 0 | 0.3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102982
|
O=C(CCl)N1CCCC1=O
| 0 | 111.1 | 101 | 113.6 | 95.380157 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102984
|
CN(Cc1ccccc1)C(=O)CCl
| 0 | 78.6 | 91.6 | 55.2 | 95.736253 | 0 | 0 | 0 | 0 | 0.11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102931
|
O=C(CCl)NC1CCN(C(=O)C2CCCCC2)CC1
| 0 | 82.9 | 78.6 | 118.4 | 95.754123 | 0.21 | 0 | 0 | 0 | 0 | 0.09 | 0 | 0 | 0 | 0.13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102271
|
C=CC(=O)Nc1ccc(C(=O)O)cc1
| 0 | 111 | 94.2 | 95.1 | 95.8006 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0103006
|
Cl.O=C(CCl)N1CCN(Cc2ccco2)CC1
| 0 | 88.6 | 85 | 65.7 | 95.870528 | -1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102932
|
CC(=O)N1CCC(NC(=O)CCl)CC1
| 0 | 95.1 | 85.9 | 88 | 95.898108 | -1 | 0 | 0 | 0 | 0 | 0.07 | 0 | 0 | 0.11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102431
|
Cc1cc(CNC(=O)CCl)cc(C)c1O
| 0 | 85.7 | 96.3 | 84.6 | 96.005903 | 0.14 | 0 | 0 | 0 | 0 | 0.64 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102958
|
CN(Cc1ccc2c(c1)OCCO2)C(=O)CCl
| 0 | 74.4 | 81 | 52 | 96.909785 | 0.13 | 0 | 0 | 0 | 0.27 | 0.09 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102618
|
CCc1cccc(C)c1NC(=O)CCl
| 0 | 98.3 | 105.5 | 101 | 97.060778 | 0 | 0 | 0 | 0 | 0.11 | 0 | 0 | 0 | 0 | 0.14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102488
|
C=CC(=O)N1CCC(CN2C(=O)CNC2=O)C1
| 0 | 96.6 | 113.6 | 100.1 | 97.325573 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0103002
|
O=C(CCl)Nc1ccc(F)cc1
| 0 | 68.5 | 71.8 | 35.5 | 97.573874 | 0.29 | 0 | 0 | 0 | 0 | 0.3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102315
|
CC1(C)C2CCC1(C)C(NC(=O)CCl)C2
| 0 | 84.4 | 95 | 75.9 | 97.738345 | 0 | 0.12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
PCM-0102653
|
Cl.O=C(CCl)Nc1cccnc1
| 0 | 84.6 | 85.6 | 93.3 | 97.820148 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102632
|
CN(C)C(=O)CN(C)C(=O)CCl
| 0 | 101.5 | 113.8 | 89.7 | 97.933499 | 0 | 0 | 0 | 0 | 0 | 0.14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102597
|
C=CC(=O)N1CCNC(=O)C1c1cccs1
| 0 | 103.2 | 112.7 | 81 | 99.142833 | 0 | 0 | 0.7 | 0 | 0 | -1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102304
|
CN(C)C(=O)CN1CCN(C(=O)CCl)CC1.Cl
| 0 | 106.9 | 114 | 128 | 99.202938 | 0 | 0 | 0.08 | 0 | 0 | 0 | 0 | 0 | 0 | 0.44 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102876
|
Cc1ccccc1CN1CCN(C(=O)CCl)CC1.Cl
| 0 | 31.1 | 69.2 | 38.1 | 99.264531 | -1 | 0 | 0.16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102250
|
O=C(CCl)NC1CCCC1
| 0 | 71.9 | 69.1 | 58.7 | 99.638823 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102272
|
CC(C)N(C(=O)CCl)c1ccccc1
| 0 | 58.6 | 17.7 | 16 | 99.91672 | 0.21 | 0 | 0 | 0 | 0.22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0103065
|
O=C(CCl)NCC1CCC1
| 0 | 103.9 | 108.4 | 103.5 | 100.171541 | 0.12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102983
|
Cc1nc(C2(NC(=O)CCl)CCCCC2)no1
| 0 | 102 | 112 | 99.7 | 100.634807 | 0 | 0 | 0 | 0 | 0.1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102867
|
CC1CCCN(C(=O)CCl)C1
| 0 | 102.4 | 104 | 103.1 | 100.849421 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102991
|
C=CC(=O)NC1CCCN(c2cc(C)nn2C)C1=O
| 0 | 98.2 | 112.9 | 94.5 | 100.851573 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0103046
|
CC(C)(C)n1ncc2c1CCCC2NC(=O)CCl.Cl
| 0 | 81.5 | 90.9 | 89.3 | 100.854451 | 0 | 0 | 0 | 0 | 0 | 0.36 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102903
|
NS(=O)(=O)c1ccccc1NC(=O)CCl
| 0 | 65.4 | 55.2 | 69.7 | 100.97217 | 0 | 0 | 0 | 0 | 0.29 | 0.14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0103023
|
CC(C)N(C(=O)CCl)C(C)C
| 0 | 101.7 | 106.2 | 110.3 | 101.342745 | -1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102416
|
O=C(CCl)Nc1ccccc1N1CCOCC1
| 0 | 99.5 | 90.7 | 112.6 | 101.844691 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102936
|
N#Cc1cccc(CNC(=O)CCl)c1
| 0 | 97.1 | 94.9 | 83.1 | 101.896611 | 0.08 | 0 | 0 | 0 | 0 | 0.32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102939
|
CN(Cc1ccc(F)cc1)C(=O)CCl
| 0 | 34.8 | 69.2 | 42.7 | 101.930061 | 0.15 | 0 | 0 | 0 | 0 | 0.1 | 0 | 0 | 0 | 0.15 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
PCM-0102773
|
CC(C)(C)C(NC(=O)CCl)c1cccs1
| 0 | 86.9 | 72.8 | 63.6 | 102.600457 | 0.19 | 0 | 0 | 0 | 0.09 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null |
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