zincid
stringlengths 8
16
| smiles
stringlengths 9
107
| dockscore
float64 -118.83
39.4
| id
stringlengths 12
12
| scaffold
stringlengths 5
102
⌀ | mwt
float64 249
349
| clogp
float64 -5.12
4.16
| tpsa
float64 0
234
|
|---|---|---|---|---|---|---|---|
ZINC000004341767
|
CCOC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1C
| -43.74
|
SCB-10400834
|
c1ccc(-n2ncc3cncnc32)cc1
| 342.115047
| 3.08754
| 69.9
|
ZINC000004341766
|
COC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1C
| -33.49
|
SCB-11322750
|
c1ccc(-n2ncc3cncnc32)cc1
| 328.099397
| 2.69744
| 69.9
|
ZINC000304302357
|
Cc1cccc(CNC(=O)NCc2ccccc2OCCO)c1
| -28.35
|
SCB-58152587
|
O=C(NCc1ccccc1)NCc1ccccc1
| 314.163043
| 2.36552
| 70.59
|
ZINC000549695308
|
COc1cc(C)c(S(=O)(=O)N2CCCO[C@@H](C(C)C)C2)c(C)c1
| -26.2
|
SCB-34835446
|
O=S(=O)(c1ccccc1)N1CCCOCC1
| 341.166079
| 2.74764
| 55.84
|
ZINC000272215505
|
CC(C)CCCN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
| -36.99
|
SCB-62588954
|
O=C1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
| 313.179027
| 3.067
| 65.2
|
ZINC000181851631
|
Cc1ccc(CCCN2CCO[C@H](Cn3nc(C)cc3C)C2)cc1
| -39.01
|
SCB-96771014
|
c1ccc(CCCN2CCO[C@H](Cn3cccn3)C2)cc1
| 327.231063
| 3.14196
| 30.29
|
ZINC000292191798
|
C#Cc1ccccc1CC(=O)N1CC[C@H](C)C[C@H]1C(=O)OC
| -27.36
|
SCB-62255786
|
O=C(Cc1ccccc1)N1CCCCC1
| 299.152144
| 2.0105
| 46.61
|
ZINC000116535519
|
CCN1CCC[C@H](NC(=O)NCCc2ccc(C)cc2)C1
| -21.14
|
SCB-56499619
|
O=C(NCCc1ccccc1)N[C@H]1CCCNC1
| 289.215412
| 2.32102
| 44.37
|
ZINC000370830407
|
CN1CCC(N2CC[C@@H](N(C)C(=O)Cc3ccccc3Cl)C2)CC1
| -22.57
|
SCB-96153158
|
O=C(Cc1ccccc1)N[C@@H]1CCN(C2CCNCC2)C1
| 349.19209
| 2.5094
| 26.79
|
ZINC000370830406
|
CN1CCC(N2CC[C@H](N(C)C(=O)Cc3ccccc3Cl)C2)CC1
| -21.37
|
SCB-80683320
|
O=C(Cc1ccccc1)N[C@H]1CCN(C2CCNCC2)C1
| 349.19209
| 2.5094
| 26.79
|
ZINC000292191791
|
N#Cc1ccc(O[C@@H]2CCN(CC3CCOCC3)C2)nc1
| -22.15
|
SCB-17919899
|
c1ccc(O[C@@H]2CCN(CC3CCOCC3)C2)nc1
| 287.163377
| 1.83298
| 58.38
|
ZINC000563460689
|
COc1ccc(CN2CCC([C@H]3OCCC[C@@H]3N)CC2)cc1O
| -11.52
|
SCB-36373770
|
c1ccc(CN2CCC([C@@H]3CCCCO3)CC2)cc1
| 320.209993
| 2.1191
| 67.95
|
ZINC000428040827
|
C=C[C@@H]1CCCCN1C(=O)CNS(=O)(=O)c1cnn(C)c1
| -39.11
|
SCB-11118721
|
O=C(CNS(=O)(=O)c1cn[nH]c1)N1CCCCC1
| 312.125612
| 0.2655
| 84.3
|
ZINC000176818472
|
CC(C)c1noc(CCC(=O)N2CCO[C@@H](c3ccco3)C2)n1
| -39.13
|
SCB-31034687
|
O=C(CCc1ncno1)N1CCO[C@@H](c2ccco2)C1
| 319.153206
| 2.3187
| 81.6
|
ZINC000569309130
|
O=C(Cc1ccc(Br)s1)N[C@@H]1C[C@H]1CO
| -39.5
|
SCB-83262998
|
O=C(Cc1cccs1)NC1CC1
| 288.977212
| 1.5501
| 49.33
|
ZINC000569309137
|
O=C(N[C@@H]1C[C@H]1CO)c1ccc(Br)c(Cl)c1F
| -31.55
|
SCB-47327090
|
O=C(NC1CC1)c1ccccc1
| 320.956747
| 2.3522
| 49.33
|
ZINC000440592482
|
CC(C)(C)CSC[C@@H]1CCCN(S(C)(=O)=O)C1
| -21.79
|
SCB-26246734
|
C1CCNCC1
| 279.132671
| 2.4373
| 37.38
|
ZINC000440592483
|
Cc1cc(NC(=O)CCSCCC(=O)OC(C)(C)C)no1
| -42.45
|
SCB-11162735
|
c1cnoc1
| 314.130028
| 2.77662
| 81.43
|
ZINC000569309138
|
CCC(CC)(CNC(=O)N[C@@H]1C[C@H]1CO)c1ccccc1
| -29.53
|
SCB-39722974
|
O=C(NCCc1ccccc1)NC1CC1
| 290.199428
| 2.4244
| 61.36
|
ZINC000440592481
|
CC[C@H](F)CSc1nnc(C)n1CC(=O)N(C)C
| -39.32
|
SCB-45214104
|
c1nnc[nH]1
| 274.12636
| 1.51492
| 51.02
|
ZINC000440592486
|
COC(=O)CC1(Cn2[nH]c(SC)nc2=O)CC1
| -70.72
|
SCB-11410718
|
O=c1nc[nH]n1CC1CC1
| 257.083412
| 0.6366
| 76.98
|
ZINC000440592485
|
CC(C)(C)CSC[C@H]1CCCN(S(C)(=O)=O)C1
| -19.62
|
SCB-86000623
|
C1CCNCC1
| 279.132671
| 2.4373
| 37.38
|
ZINC000349661577
|
CC[C@@H](C)N(CC(=O)OC)S(=O)(=O)CCC(C)(C)C#N
| -15.06
|
SCB-97805066
| null | 304.145678
| 1.52958
| 87.47
|
ZINC000418871932
|
CC[C@@H](NC(=O)C(=O)NC[C@H](N)C1CC1)c1ccc(C)cc1
| -16.76
|
SCB-93604508
|
O=C(NCCC1CC1)C(=O)NCc1ccccc1
| 303.194677
| 1.41582
| 84.22
|
ZINC000133605121
|
CCCNC(=O)c1cccc(NC(=O)N2CC(C(=O)NCC)C2)c1
| -35.15
|
SCB-15128271
|
O=C(Nc1ccccc1)N1CCC1
| 332.184841
| 1.4262
| 90.54
|
ZINC000375658960
|
CCc1nc([C@H]2CCCN2C(=O)[C@H](C)N(C)CC(F)(F)F)no1
| -23.34
|
SCB-72047810
|
c1nc([C@H]2CCCN2)no1
| 334.161661
| 2.1781
| 62.47
|
ZINC000331341397
|
CC[C@H](NC(=O)c1ccnc(S(C)(=O)=O)n1)[C@@H]1CCCO1
| -27.51
|
SCB-50633195
|
O=C(NC[C@@H]1CCCO1)c1ccncn1
| 313.109627
| 0.5675
| 98.25
|
ZINC000331341396
|
CC[C@@H](NC(=O)c1ccnc(S(C)(=O)=O)n1)[C@H]1CCCO1
| -29.53
|
SCB-44928889
|
O=C(NC[C@H]1CCCO1)c1ccncn1
| 313.109627
| 0.5675
| 98.25
|
ZINC000331341395
|
CC[C@@H](NC(=O)c1ccnc(S(C)(=O)=O)n1)[C@@H]1CCCO1
| -25.55
|
SCB-27915857
|
O=C(NC[C@@H]1CCCO1)c1ccncn1
| 313.109627
| 0.5675
| 98.25
|
ZINC000331341394
|
CC[C@H](NC(=O)c1ccnc(S(C)(=O)=O)n1)[C@H]1CCCO1
| -29.82
|
SCB-11124002
|
O=C(NC[C@H]1CCCO1)c1ccncn1
| 313.109627
| 0.5675
| 98.25
|
ZINC000567737126
|
O=C1CCc2ccc(OCCCC(=O)N[C@H]3CCC[C@@H](F)C3)cc2N1
| -25.89
|
SCB-21248999
|
O=C1CCc2ccc(OCCCC(=O)NC3CCCCC3)cc2N1
| 348.184921
| 3.1272
| 67.43
|
ZINC000373028442
|
COC(=O)c1cccc(NC(=O)[C@H]2NC(=O)C[C@H]2C(F)(F)F)c1
| -30.13
|
SCB-19797754
|
O=C1CC[C@@H](C(=O)Nc2ccccc2)N1
| 330.082742
| 1.4787
| 84.5
|
ZINC000567737124
|
O=C1CC[C@H](C(=O)N2CCN(C(=O)C3CCCCC3)CC2)C1
| -33.28
|
SCB-85896357
|
O=C1CC[C@H](C(=O)N2CCN(C(=O)C3CCCCC3)CC2)C1
| 306.194343
| 1.6067
| 57.69
|
ZINC000567737125
|
O=C1CC[C@@H](C(=O)N2CCN(C(=O)C3CCCCC3)CC2)C1
| -35.82
|
SCB-52571226
|
O=C1CC[C@@H](C(=O)N2CCN(C(=O)C3CCCCC3)CC2)C1
| 306.194343
| 1.6067
| 57.69
|
ZINC000549695307
|
COc1cc(C)c(S(=O)(=O)N2CCCO[C@H](C(C)C)C2)c(C)c1
| -26.37
|
SCB-19310185
|
O=S(=O)(c1ccccc1)N1CCCOCC1
| 341.166079
| 2.74764
| 55.84
|
ZINC000567737128
|
O=C1CCc2ccc(OCCCC(=O)N[C@@H]3CCC[C@@H](F)C3)cc2N1
| -29.99
|
SCB-29135892
|
O=C1CCc2ccc(OCCCC(=O)NC3CCCCC3)cc2N1
| 348.184921
| 3.1272
| 67.43
|
ZINC000567737129
|
O=C1CCc2ccc(OCCCC(=O)N[C@@H]3CCC[C@H](F)C3)cc2N1
| -27.49
|
SCB-87548919
|
O=C1CCc2ccc(OCCCC(=O)NC3CCCCC3)cc2N1
| 348.184921
| 3.1272
| 67.43
|
ZINC000067828683
|
CC(=O)N[C@@H](C(=O)N1C[C@@H](C)O[C@H](c2ccccc2)C1)C1CCCC1
| -21.29
|
SCB-53625269
|
O=C(CC1CCCC1)N1CCO[C@H](c2ccccc2)C1
| 344.209993
| 2.6699
| 58.64
|
ZINC000067828681
|
CC(=O)N[C@@H](C(=O)N1C[C@H](C)O[C@@H](c2ccccc2)C1)C1CCCC1
| -19.91
|
SCB-10437356
|
O=C(CC1CCCC1)N1CCO[C@@H](c2ccccc2)C1
| 344.209993
| 2.6699
| 58.64
|
ZINC000067828687
|
CC[C@H](C)N(C)C(=O)c1cn(CC(=O)N(C)C)nn1
| -38.23
|
SCB-37921080
|
c1c[nH]nn1
| 267.169525
| 0.2368
| 71.33
|
ZINC000178568028
|
CNCCCC(=O)NCCc1ccc(Cl)nc1
| -25.05
|
SCB-61992821
|
c1ccncc1
| 255.11384
| 1.3933
| 54.02
|
ZINC000356259763
|
CCOCc1ccc(NC(=O)[C@@H](O)Cc2ccccc2)cc1
| -39.32
|
SCB-80375968
|
O=C(CCc1ccccc1)Nc1ccccc1
| 299.152144
| 2.7652
| 58.56
|
ZINC000356259762
|
CCOc1ncccc1-c1noc(-c2cnn3ccccc23)n1
| -32.35
|
SCB-89210743
|
c1cncc(-c2noc(-c3cnn4ccccc34)n2)c1
| 307.106925
| 2.845
| 78.34
|
ZINC000530083544
|
CO[C@](C)(C(=O)N1CCc2cccc(C(F)(F)F)c2C1)C1CC1
| -34.87
|
SCB-70223631
|
O=C(CC1CC1)N1CCc2ccccc2C1
| 327.144614
| 3.4052
| 29.54
|
ZINC000178568024
|
Cc1noc([C@H](C)N2CCN(C(=O)c3nc(C)sc3C)CC2)n1
| -41.79
|
SCB-19965801
|
O=C(c1cscn1)N1CCN(Cc2ncno2)CC1
| 335.141596
| 1.97036
| 75.36
|
ZINC000067828688
|
CC(=O)N[C@@H](C(=O)N1C[C@@H](c2ccccc2)O[C@@H](C)C1)C1CCCC1
| -24.3
|
SCB-79330139
|
O=C(CC1CCCC1)N1CCO[C@H](c2ccccc2)C1
| 344.209993
| 2.6699
| 58.64
|
ZINC000356259769
|
CCOc1ccc(-c2noc(-c3ccc(CC)nc3C)n2)cn1
| -35.65
|
SCB-68861571
|
c1cncc(-c2noc(-c3cccnc3)n2)c1
| 310.142976
| 3.46312
| 73.93
|
ZINC000356259768
|
CCOc1ncccc1-c1noc(-c2cc(C(C)C)nn2C)n1
| -33.59
|
SCB-24269617
|
c1cncc(-c2noc(-c3ccn[nH]3)n2)c1
| 313.153875
| 3.0542
| 78.86
|
ZINC000280956342
|
CC[C@@H](C)NC(=O)[C@H](C)Nc1cn(C)nc1C(C)C
| -28.9
|
SCB-76443065
|
c1cn[nH]c1
| 266.210661
| 2.2586
| 58.95
|
ZINC000490170686
|
CN(Cc1ncnn1CC(F)F)C[C@H](O)C1CCCCC1
| -29.25
|
SCB-80705693
|
c1n[nH]c(CNCCC2CCCCC2)n1
| 302.191818
| 1.9162
| 54.18
|
ZINC000490170685
|
CN(Cc1ncnn1CC(F)F)C[C@@H](O)C1CCCCC1
| -32.39
|
SCB-13226353
|
c1n[nH]c(CNCCC2CCCCC2)n1
| 302.191818
| 1.9162
| 54.18
|
ZINC000280956341
|
CC(C)N1C[C@H](NCCCc2ccc3c(c2)CCO3)CC1=O
| -15.21
|
SCB-58255071
|
O=C1C[C@@H](NCCCc2ccc3c(c2)CCO3)CN1
| 302.199428
| 2.153
| 41.57
|
ZINC000273673036
|
O=C(NC1CC1)N[C@H]1CCN(C(=O)[C@@H](O)CCc2ccccc2)C1
| -43.06
|
SCB-10143244
|
O=C(NC1CC1)N[C@H]1CCN(C(=O)CCCc2ccccc2)C1
| 331.189592
| 1.0426
| 81.67
|
ZINC000416876839
|
CC(C)(C)c1cnc(NC(=O)N2CCCO[C@@H](CF)C2)s1
| -27.61
|
SCB-21964104
|
O=C(Nc1nccs1)N1CCCOCC1
| 315.141676
| 3.0329
| 54.46
|
ZINC000416876838
|
CC1CCN(CCCNC(=O)N2CCC([C@H]3CCNC3)CC2)CC1
| -14.71
|
SCB-78761282
|
O=C(NCCCN1CCCCC1)N1CCC([C@H]2CCNC2)CC1
| 336.288912
| 2.1395
| 47.61
|
ZINC000416876837
|
CN[C@@H]1CCN(C(=O)NCCCn2c(C)nc3ccccc32)C1
| -31.83
|
SCB-87942947
|
O=C(NCCCn1cnc2ccccc21)N1CCCC1
| 315.20591
| 1.73812
| 62.19
|
ZINC000280956347
|
Cc1cccc(CCN[C@@H](c2cccnc2)C2CCC2)n1
| -18.43
|
SCB-98907426
|
c1ccc(CCN[C@@H](c2cccnc2)C2CCC2)nc1
| 281.189198
| 3.45852
| 37.81
|
ZINC000416876834
|
CN[C@H]1CCN(C(=O)NCCCn2c(C)nc3ccccc32)C1
| -32.71
|
SCB-19819234
|
O=C(NCCCn1cnc2ccccc21)N1CCCC1
| 315.20591
| 1.73812
| 62.19
|
ZINC000043677597
|
OCC[C@H]1CCCCN1Cc1ccc(Br)s1
| -19.63
|
SCB-51444163
|
c1csc(CN2CCCCC2)c1
| 303.029247
| 3.2475
| 23.47
|
ZINC000043677595
|
Brc1ccc(CN2CCCCC2)s1
| -22.25
|
SCB-41618486
|
c1csc(CN2CCCCC2)c1
| 259.003033
| 3.4965
| 3.24
|
ZINC000569577563
|
COC(=O)Cn1cnc(NS(=O)(=O)C[C@@H](OC)C2CC2)n1
| -32.73
|
SCB-13975556
|
O=S(=O)(CCC1CC1)Nc1nc[nH]n1
| 318.099791
| -0.3822
| 112.41
|
ZINC000043677599
|
OCC[C@@H]1CCCCN1Cc1ccc(Br)s1
| -25.96
|
SCB-43344746
|
c1csc(CN2CCCCC2)c1
| 303.029247
| 3.2475
| 23.47
|
ZINC000280531051
|
CCONC(=O)[C@@H]1CC(=O)N(c2cccc(SC)c2)C1
| -57.83
|
SCB-86703086
|
O=C1CCCN1c1ccccc1
| 294.103813
| 1.8291
| 58.64
|
ZINC000275198476
|
CCc1cnc(CNC(=O)/C=C(\C)c2ccc(F)cc2)o1
| -41.94
|
SCB-42995379
|
O=C(C=Cc1ccccc1)NCc1ncco1
| 288.127406
| 3.0958
| 55.13
|
ZINC000504955549
|
OCCc1ccccc1OCc1coc(-c2ccccc2)n1
| -38.85
|
SCB-61035351
|
c1ccc(OCc2coc(-c3ccccc3)n2)cc1
| 295.120843
| 3.4554
| 55.49
|
ZINC000162339539
|
CC(C)C[C@H](CN[C@@H](C)c1cscn1)N1CCOCC1
| -25.48
|
SCB-83075754
|
c1nc(CNCCN2CCOCC2)cs1
| 297.187483
| 2.5406
| 37.39
|
ZINC000022330598
|
CN(C)c1ccc(C(=O)N2CCO[C@H](Cc3ccccc3)C2)cc1
| -30.17
|
SCB-32627777
|
O=C(c1ccccc1)N1CCO[C@H](Cc2ccccc2)C1
| 324.183778
| 2.8363
| 32.78
|
ZINC000453391501
|
C[C@@H](NC[C@]1(C)CCC(=O)N1)c1ccc2c(c1)OCCO2
| -12.58
|
SCB-11459259
|
O=C1CCC(CNCc2ccc3c(c2)OCCO3)N1
| 290.163043
| 1.7771
| 59.59
|
ZINC000022330594
|
CN(C)c1ccc(C(=O)N2CCO[C@@H](Cc3ccccc3)C2)cc1
| -28.19
|
SCB-92779746
|
O=C(c1ccccc1)N1CCO[C@@H](Cc2ccccc2)C1
| 324.183778
| 2.8363
| 32.78
|
ZINC000530083543
|
Cc1nonc1CC(=O)N1CCc2cccc(C(F)(F)F)c2C1
| -34.55
|
SCB-37455247
|
O=C(Cc1cnon1)N1CCc2ccccc2C1
| 325.103811
| 2.52422
| 59.23
|
ZINC000453391504
|
C[C@H](NC[C@@]1(C)CCC(=O)N1)c1ccc2c(c1)OCCO2
| -16.94
|
SCB-10023186
|
O=C1CCC(CNCc2ccc3c(c2)OCCO3)N1
| 290.163043
| 1.7771
| 59.59
|
ZINC000079478084
|
C[C@]1(C(=O)O)CCCN1C(=O)COc1ccc(Br)cc1
| -50.86
|
SCB-21052020
|
O=C(COc1ccccc1)N1CCCC1
| 341.02627
| 2.2936
| 66.84
|
ZINC000298777181
|
COc1ccc2c(c1)CCC[C@H]2NC(=O)c1cc(C)n[nH]1
| -26.51
|
SCB-45806952
|
O=C(N[C@@H]1CCCc2ccccc21)c1ccn[nH]1
| 285.147727
| 2.53412
| 67.01
|
ZINC000417163417
|
CNC[C@H]1CCN(C(=O)N[C@@H](C)Cc2ccccc2C)C1
| -24.96
|
SCB-21313714
|
O=C(NCCc1ccccc1)N1CCCC1
| 289.215412
| 2.17692
| 44.37
|
ZINC000298777187
|
CCCCN1CC(=O)N[C@@H]1c1ccc(Cl)s1
| -30.82
|
SCB-22401818
|
O=C1CN[C@@H](c2cccs2)N1
| 258.059362
| 2.632
| 32.34
|
ZINC000298777186
|
CCCCN1CC(=O)N[C@H]1c1ccc(Cl)s1
| -31.49
|
SCB-11393819
|
O=C1CN[C@H](c2cccs2)N1
| 258.059362
| 2.632
| 32.34
|
ZINC000298777188
|
CC(C)[C@@H](C)N(C)CC(=O)NCCOc1ccc2c(c1)OCO2
| -31.45
|
SCB-83035483
|
c1ccc2c(c1)OCO2
| 322.189257
| 1.8866
| 60.03
|
ZINC000413388720
|
O=C(N[C@H]1CCN(c2ccccc2)C1)[C@]1(O)CCOC1
| -31.51
|
SCB-55760934
|
O=C(N[C@H]1CCN(c2ccccc2)C1)C1CCOC1
| 276.147393
| 0.5329
| 61.8
|
ZINC000128635828
|
CN(C)c1ccccc1N(C)C(=O)C[C@H]1OC(=O)c2ccccc21
| -32.63
|
SCB-52924673
|
O=C(C[C@H]1OC(=O)c2ccccc21)Nc1ccccc1
| 324.147393
| 3.0172
| 49.85
|
ZINC000448112543
|
COC(=O)[C@@H](C)CS(=O)(=O)CC(=O)NCC(=O)NC(C)(C)C
| -24.52
|
SCB-53955216
| null | 336.135507
| -0.7588
| 118.64
|
ZINC000448112542
|
COC(=O)[C@H](C)CS(=O)(=O)CC(=O)NCC(=O)NC(C)(C)C
| -26.56
|
SCB-91162173
| null | 336.135507
| -0.7588
| 118.64
|
ZINC000000616395
|
CC(=O)c1cc2c(cc1NC(=O)CSc1ccccn1)OCO2
| -34.73
|
SCB-57626023
|
O=C(CSc1ccccn1)Nc1ccc2c(c1)OCO2
| 330.067428
| 2.7437
| 77.52
|
ZINC000124187991
|
CC[C@@H](O)CCNCc1cc(OC)c(OC)cc1SC
| -11.77
|
SCB-31076550
|
c1ccccc1
| 299.155515
| 2.6763
| 50.72
|
ZINC000575182606
|
CNC(=O)C[C@@H](NC(=O)Cc1cn(C)c2ccccc12)c1ccccc1
| -34.15
|
SCB-82073848
|
O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1
| 349.179027
| 2.7144
| 63.13
|
ZINC000575182607
|
CNC(=O)C[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1ccccc1
| -30.11
|
SCB-36275066
|
O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1
| 349.179027
| 2.7144
| 63.13
|
ZINC000298988202
|
CCC1CCN(C(=O)C(=O)Nc2ccc(NC(C)=O)c(OC)c2)CC1
| -33.83
|
SCB-60705379
|
O=C(Nc1ccccc1)C(=O)N1CCCCC1
| 347.184506
| 2.2407
| 87.74
|
ZINC000195020293
|
Cc1cc(C(=O)NCc2nccn2C(F)F)c2c(C)noc2n1
| -39.48
|
SCB-69185615
|
O=C(NCc1ncc[nH]1)c1ccnc2oncc12
| 321.103731
| 2.36124
| 85.84
|
ZINC000298988201
|
CC(C)[C@H](C)N(C)C(=O)C(=O)Nc1ccc2c(c1)OCO2
| -28.42
|
SCB-23428605
|
c1ccc2c(c1)OCO2
| 292.142307
| 1.8567
| 67.87
|
ZINC000337793608
|
COc1cc(C)c(CNCCc2nnnn2-c2ccccc2)c(C)n1
| -25.77
|
SCB-23704143
|
c1ccc(-n2nnnc2CCNCc2cccnc2)cc1
| 338.185509
| 2.01504
| 77.75
|
ZINC000337793609
|
COC[C@@H]1CCN(C(=O)N(C)Cc2cccnc2)C1
| -28.46
|
SCB-75105886
|
O=C(NCc1cccnc1)N1CCCC1
| 263.163377
| 1.6017
| 45.67
|
ZINC000298988204
|
CC(C)[C@@H](C)N(C)C(=O)C(=O)Nc1ccc2c(c1)OCO2
| -34.41
|
SCB-94917223
|
c1ccc2c(c1)OCO2
| 292.142307
| 1.8567
| 67.87
|
ZINC000298988205
|
Cc1ccccc1CCNC(=O)N(C)C[C@@H]1CCCCO1
| -27.68
|
SCB-47838897
|
O=C(NCCc1ccccc1)NC[C@@H]1CCCCO1
| 290.199428
| 2.74802
| 41.57
|
ZINC000337793604
|
Cc1cnc(CCN(C)C(=O)[C@H]2C[C@@H]2C(F)F)s1
| -28.54
|
SCB-40558849
|
O=C(NCCc1nccs1)C1CC1
| 274.095141
| 2.35362
| 33.2
|
ZINC000298988208
|
Cc1ccccc1CCNC(=O)N(C)C[C@H]1CCCCO1
| -29.89
|
SCB-75982833
|
O=C(NCCc1ccccc1)NC[C@H]1CCCCO1
| 290.199428
| 2.74802
| 41.57
|
ZINC000195020299
|
COCOc1ccc(OC)cc1CNc1nnc(-c2cnn(C)c2)o1
| -41.07
|
SCB-39677244
|
c1ccc(CNc2nnc(-c3cn[nH]c3)o2)cc1
| 345.143704
| 2.0735
| 96.46
|
ZINC000337793603
|
Cc1cnc(CCN(C)C(=O)[C@@H]2C[C@@H]2C(F)F)s1
| -32.28
|
SCB-52725021
|
O=C(NCCc1nccs1)C1CC1
| 274.095141
| 2.35362
| 33.2
|
ZINC000348980929
|
CC[C@@H]1CN(C(=O)CCc2ccc(C#N)cc2)[C@@H](CC)CN1C(C)=O
| -27.56
|
SCB-33693220
|
O=C(CCc1ccccc1)N1CCNCC1
| 341.210327
| 2.73878
| 64.41
|
ZINC000348980928
|
CC(C)Cc1ncc(NC(=O)N2C[C@@H]3CC[C@H](O)[C@@H]3C2)cn1
| -36.59
|
SCB-43103532
|
O=C(Nc1cncnc1)N1C[C@H]2CCC[C@H]2C1
| 304.189926
| 1.9097
| 78.35
|
ZINC000282981711
|
C=CCN(CCc1ccccc1)C(=O)[C@H](C)CC(N)=O
| -25.12
|
SCB-60374617
|
c1ccccc1
| 274.168128
| 1.7552
| 63.4
|
ZINC000348980921
|
CC(C)Cc1ncc(NC(=O)NC[C@H]2CC=CCC2)cn1
| -32.51
|
SCB-23576693
|
O=C(NC[C@H]1CC=CCC1)Nc1cncnc1
| 288.195011
| 3.1529
| 66.91
|
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