Search is not available for this dataset
zincid
stringlengths 16
16
| smiles
stringlengths 9
103
| dockscore
float64 -75.5
443
| hac
float64 5
25
| id
stringlengths 12
12
| scaffold
stringlengths 5
102
⌀ | mwt
float64 249
375
| clogp
float64 -5.5
8.95
| tpsa
float64 0
233
|
|---|---|---|---|---|---|---|---|---|
ZINC000000000007
|
C=CCc1ccc(OCC(=O)N(CC)CC)c(OC)c1
| -24.85
| 20
|
SCB-34740048
|
c1ccccc1
| 277.167794
| 2.6709
| 38.77
|
ZINC000000000012
|
O=C(C[S@@](=O)C(c1ccccc1)c1ccccc1)NO
| -26.71
| 20
|
SCB-11263733
|
c1ccc(Cc2ccccc2)cc1
| 289.077264
| 2.0301
| 66.4
|
ZINC000000000024
|
O[C@@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@@H]23)OCO4
| -32.09
| 21
|
SCB-84793333
|
C1=C2CCN3Cc4cc5c(cc4[C@H](CC1)[C@H]23)OCO5
| 287.115758
| 0.7486
| 62.16
|
ZINC000000000039
|
CC(C)(C)NC[C@@H](O)COc1ccccc1NC(=O)c1ccco1
| -54
| 24
|
SCB-11528348
|
O=C(Nc1ccccc1)c1ccco1
| 332.173607
| 2.6597
| 83.73
|
ZINC000000000063
|
CC(=O)c1cc2cccc(OC[C@H](O)CNC(C)C)c2o1
| -39.95
| 21
|
SCB-65603639
|
c1ccc2occc2c1
| 291.147058
| 2.3731
| 71.7
|
ZINC000000000066
|
O=C(O)c1ccc(N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
| 3.73
| 19
|
SCB-28056523
|
c1ccc(N[C@@H]2CCCCO2)cc1
| 269.089937
| -0.7643
| 119.25
|
ZINC000000000070
|
C[C@H](C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
| -20.02
| 21
|
SCB-74116706
|
c1ccc(-c2nc3ccccc3o2)cc1
| 301.050571
| 4.3363
| 63.33
|
ZINC000000000072
|
CC(=O)O[C@H](c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
| -19.18
| 17
|
SCB-57269505
|
c1ccccc1
| 333.888868
| 4.9678
| 26.3
|
ZINC000000000085
|
C[N+](C)(C)CCO[C@H](Cc1ccccc1)c1ccccc1
| -52.49
| 21
|
SCB-24208926
|
c1ccc(CCc2ccccc2)cc1
| 284.200891
| 3.6932
| 9.23
|
ZINC000000000092
|
COc1cc(C[C@@H](C)N)c(OC)cc1Br
| -37.57
| 15
|
SCB-92580157
|
c1ccccc1
| 273.036441
| 2.356
| 44.48
|
ZINC000000000093
|
COc1ccc(C(=O)/C(Br)=C/C(=O)O)cc1
| -4.33
| 16
|
SCB-83628009
|
c1ccccc1
| 283.968421
| 2.2413
| 63.6
|
ZINC000000000100
|
Cc1ccc(OC[C@H](O)CNC(C)(C)C)c2oc(=O)ccc12
| -43.6
| 22
|
SCB-31351533
|
O=c1ccc2ccccc2o1
| 305.162708
| 2.22922
| 71.7
|
ZINC000000000101
|
CC(C)(C)NC[C@@H](O)COc1ccccc1OC[C@@H]1CCCO1
| -48
| 23
|
SCB-39252748
|
c1ccc(OC[C@@H]2CCCO2)cc1
| 323.209658
| 2.3722
| 59.95
|
ZINC000000000102
|
CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12
| -44.51
| 19
|
SCB-43725943
|
c1ccc2occc2c1
| 261.172879
| 3.4167
| 45.4
|
ZINC000000000106
|
Cc1ccc(Cl)c(OC[C@@H](O)CNC(C)(C)C)c1
| -43.31
| 18
|
SCB-41385666
|
c1ccccc1
| 271.133907
| 2.77622
| 41.49
|
ZINC000000000112
|
CCCC(=O)c1cc(F)ccc1OC[C@H](O)CNC(C)(C)C
| -31.59
| 22
|
SCB-74793488
|
c1ccccc1
| 311.189672
| 2.9363
| 58.56
|
ZINC000000000122
|
CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1
| -43.48
| 20
|
SCB-89082307
|
c1ccc(Cc2ccccn2)cc1
| 290.118591
| 3.4026
| 25.36
|
ZINC000000000127
|
CC(C)OC(=O)c1cc2c(OC[C@H](O)CNC(C)(C)C)cccc2[nH]1
| -22.59
| 25
|
SCB-94948567
|
c1ccc2[nH]ccc2c1
| 348.204907
| 2.8609
| 83.58
|
ZINC000000000128
|
CC(C)(C)NC[C@@H](O)COc1cccc2c1CCC(=O)N2
| -44.84
| 21
|
SCB-42691953
|
O=C1CCc2ccccc2N1
| 292.178693
| 1.6991
| 70.59
|
ZINC000000000131
|
CNC(=O)COc1ccccc1OC[C@H](O)CNC(C)(C)C
| -29.39
| 22
|
SCB-11101226
|
c1ccccc1
| 310.189257
| 0.9392
| 79.82
|
ZINC000000000137
|
CN(C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
| -33.51
| 21
|
SCB-47584049
|
c1ccc(Cc2ccccc2)cc1
| 303.138992
| 4.1817
| 12.47
|
ZINC000000000142
|
O[C@]1(c2cccc(Cl)c2)C2=NCCCN2c2ccccc21
| -24.74
| 21
|
SCB-85374214
|
c1ccc(C2C3=NCCCN3c3ccccc32)cc1
| 298.087291
| 3.1981
| 35.83
|
ZINC000000000145
|
c1ccc(C2(c3ccccc3)C[C@@H]2C2=NCCN2)cc1
| -44.68
| 20
|
SCB-18306143
|
c1ccc(C2(c3ccccc3)C[C@@H]2C2=NCCN2)cc1
| 262.146999
| 2.9943
| 24.39
|
ZINC000000000154
|
COc1ccc2c(c1)c(-c1ccccc1)nc(=O)n2CC1CC1
| -30.56
| 23
|
SCB-74822819
|
O=c1nc(-c2ccccc2)c2ccccc2n1CC1CC1
| 306.136828
| 3.4821
| 44.12
|
ZINC000000000158
|
C=CCc1cccc(OC)c1OCCN(CC)CC
| -39.46
| 19
|
SCB-21705473
|
c1ccccc1
| 263.188529
| 3.1443
| 21.7
|
ZINC000000000166
|
C[C@H](CN(C)C)[C@](C)(O)Cc1ccc(Cl)cc1
| -34.18
| 17
|
SCB-88364873
|
c1ccccc1
| 255.138992
| 2.8312
| 23.47
|
ZINC000000000171
|
Cc1c(Cl)cccc1Nc1ncccc1C(=O)OC[C@H](O)CO
| -23.97
| 23
|
SCB-29008465
|
c1ccc(Nc2ccccn2)cc1
| 336.087685
| 2.29702
| 91.68
|
ZINC000000000174
|
CC(C)(C)NC[C@H](O)COc1cc(Cl)ccc1Cl
| -51.17
| 18
|
SCB-21758732
|
c1ccccc1
| 291.079284
| 3.1212
| 41.49
|
ZINC000000000189
|
C[C@@H]1C[C@@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)C1
| -32.18
| 20
|
SCB-75523199
|
O=C(Cc1ccccc1)OC1CCCCC1
| 276.172545
| 3.478
| 46.53
|
ZINC000000000196
|
CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1
| -24.51
| 21
|
SCB-10521849
|
c1ccc(CC2CCCC2)cc1
| 291.183444
| 2.1801
| 49.77
|
ZINC000000000200
|
CN(C)CC(=O)N1c2ccccc2Sc2ccccc21
| -23.79
| 20
|
SCB-99305058
|
c1ccc2c(c1)Nc1ccccc1S2
| 284.098334
| 3.3775
| 23.55
|
ZINC000000000212
|
CN1C(=O)CCS(=O)(=O)[C@H]1c1ccc(Cl)c(Cl)c1
| -16.65
| 18
|
SCB-94386144
|
O=C1CCS(=O)(=O)[C@@H](c2ccccc2)N1
| 306.98367
| 2.2689
| 54.45
|
ZINC000000000217
|
C[C@@H](C(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)N(C)C
| -59.58
| 25
|
SCB-54749687
|
c1ccc(-c2ccn(-c3ccccc3)n2)cc1
| 334.179361
| 3.4279
| 50.16
|
ZINC000000000221
|
Cn1cnc2c1c(=O)n(C[C@H](O)CO)c(=O)n2C
| -13.6
| 18
|
SCB-86106034
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
| 254.101505
| -2.2131
| 102.28
|
ZINC000000000235
|
C[C@H]1Oc2ccc(Cl)cc2N(C[C@H](O)CO)C1=O
| -19.66
| 18
|
SCB-54784323
|
O=C1COc2ccccc2N1
| 271.061136
| 0.8071
| 70
|
ZINC000000000240
|
O=C1[C@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO
| -29.35
| 24
|
SCB-96054046
|
O=C1CN=C(c2ccccc2)c2ccccc2N1
| 348.067698
| 1.9738
| 73.13
|
ZINC000000000245
|
Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1CCO
| -51.67
| 20
|
SCB-11407948
|
O=C(Nc1ccccc1)[C@@H]1CCCCN1
| 276.183778
| 2.08874
| 52.57
|
ZINC000000000250
|
CCc1ccc(C(=O)[C@H](C)CN2CCCCC2)cc1
| -38.96
| 19
|
SCB-57032902
|
O=C(CCN1CCCCC1)c1ccccc1
| 259.193614
| 3.5537
| 20.31
|
ZINC000000000255
|
CC(C)(C)NC[C@@H](O)COc1cc(Cl)ccc1C1=CC(=O)CC1
| -44.43
| 23
|
SCB-62442923
|
O=C1C=C(c2ccccc2)CC1
| 337.144471
| 3.2141
| 58.56
|
ZINC000000000257
|
COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1
| -9.61
| 21
|
SCB-86027671
|
c1ccccc1
| 295.178358
| 1.5299
| 67.79
|
ZINC000000000259
|
C#C[C@]1(O)CC[C@@H]2N3CCc4cc(OC)ccc4[C@@H]3CC[C@]21C
| -35.79
| 23
|
SCB-95023248
|
c1ccc2c(c1)CCN1[C@H]2CCC2CCC[C@@H]21
| 311.188529
| 2.9212
| 32.7
|
ZINC000000000283
|
C[C@@H]1C[C@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)N1C
| -41.6
| 21
|
SCB-45804715
|
O=C(Cc1ccccc1)OC1CCNCC1
| 291.183444
| 2.5245
| 49.77
|
ZINC000000000284
|
CC[C@@H](C)[C@](C#N)(CCN1CCCCC1)c1ccccc1
| -34.88
| 21
|
SCB-59575073
|
c1ccc(CCCN2CCCCC2)cc1
| 284.225249
| 4.37008
| 27.03
|
ZINC000000000293
|
C[C@H](Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C
| -47.08
| 25
|
SCB-36663080
|
O=c1[nH]c(=O)c2c(ncn2CCNCCc2ccccc2)[nH]1
| 341.185175
| 0.6545
| 73.85
|
ZINC000000000304
|
CN1C[C@@H](CCN2CC=C(c3ccccc3)CC2)OC1=O
| -37.41
| 21
|
SCB-71532325
|
O=C1NC[C@@H](CCN2CC=C(c3ccccc3)CC2)O1
| 286.168128
| 2.6164
| 32.78
|
ZINC000000000308
|
COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCCC1
| -28.01
| 21
|
SCB-10157873
|
c1ccc(OC2CCCC2)cc1
| 292.142307
| 2.8359
| 83.14
|
ZINC000000000310
|
CN1CC[C@@](O)(c2ccc(F)cc2)[C@H](C(=O)c2ccc(F)cc2)C1
| -28.7
| 24
|
SCB-20912403
|
O=C(c1ccccc1)[C@@H]1CNCCC1c1ccccc1
| 331.138385
| 2.987
| 40.54
|
ZINC000000000312
|
CN(C)[C@H]1CCc2[nH]c3c(F)cc(F)cc3c2C1
| -36.83
| 18
|
SCB-52108097
|
c1ccc2c3c([nH]c2c1)CCCC3
| 250.128155
| 2.865
| 19.03
|
ZINC000000000347
|
CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2
| -35.39
| 23
|
SCB-10590649
|
O=C(NC1C[C@H]2CCC[C@@H](C1)N2)c1n[nH]c2ccccc12
| 312.195011
| 2.3184
| 50.16
|
ZINC000000000348
|
COc1ccccc1OC(=O)c1ccccc1OC(C)=O
| -25.14
| 21
|
SCB-72262029
|
O=C(Oc1ccccc1)c1ccccc1
| 286.084124
| 2.8397
| 61.83
|
ZINC000000000350
|
COc1ccccc1OC(=O)Oc1ccccc1OC
| -22.73
| 20
|
SCB-47155730
|
O=C(Oc1ccccc1)Oc1ccccc1
| 274.084124
| 3.2816
| 53.99
|
ZINC000000000367
|
CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](O)c1ccccc1)C2
| -37.79
| 20
|
SCB-10213910
|
O=C(Cc1ccccc1)OC1C[C@H]2CC[C@@H](C1)N2
| 275.152144
| 1.8884
| 49.77
|
ZINC000000000370
|
C[C@@H]1C[C@H](OC(=O)c2ccccc2O)CC(C)(C)C1
| -27.3
| 19
|
SCB-11156214
|
O=C(OC1CCCCC1)c1ccccc1
| 262.156895
| 3.7638
| 46.53
|
ZINC000000000374
|
C[C@@H](O)c1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1
| -0.26
| 22
|
SCB-58621532
|
O=S(=O)(N=CNC1CCCCC1)c1ccccc1
| 326.130028
| 2.2649
| 98.99
|
ZINC000000000380
|
CC(C)Cc1ccc([C@H](C)C(=O)OCc2ccccn2)cc1
| -34.33
| 22
|
SCB-15415011
|
O=C(Cc1ccccc1)OCc1ccccn1
| 297.172879
| 4.127
| 39.19
|
ZINC000000000383
|
CC(C)NC[C@@H](O)COc1cccc2c1C=CCC2
| -44.82
| 19
|
SCB-11498374
|
C1=Cc2ccccc2CC1
| 261.172879
| 2.3837
| 41.49
|
ZINC000000000391
|
C[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
| -8.2
| 21
|
SCB-67495450
|
O=C1c2ccccc2CN1c1ccccc1
| 281.105193
| 3.0351
| 57.61
|
ZINC000000000394
|
CC(C)NC(=O)c1no[n+]([O-])c1C(=O)NC(C)C
| -32.79
| 18
|
SCB-68467848
|
c1c[nH+]on1
| 256.117155
| -0.4156
| 111.17
|
ZINC000000000397
|
Cc1cc(=O)c2c(O)c3ccoc3c(OC[C@H](O)CNC(C)C)c2o1
| -24.13
| 25
|
SCB-81688332
|
O=c1ccoc2cc3occc3cc12
| 347.136887
| 2.29092
| 105.07
|
ZINC000000000406
|
Cc1cc(/C=C/c2ccccc2OC[C@H](O)CNC(C)(C)C)on1
| -40.16
| 24
|
SCB-98468232
|
C(=C/c1ccno1)\c1ccccc1
| 330.194343
| 3.28122
| 67.52
|
ZINC000000000416
|
C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1
| -53.55
| 24
|
SCB-25655919
|
c1ccc(CCCNCCc2ccccc2)cc1
| 328.178693
| 2.1354
| 95.58
|
ZINC000000000438
|
CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(C(F)(F)F)c1
| -42.93
| 20
|
SCB-69968948
|
c1ccccc1
| 310.105976
| 3.3625
| 58.28
|
ZINC000000000440
|
O[C@]1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
| -20.33
| 20
|
SCB-24493368
|
c1ccc(C2c3ccccc3C3=NCCN32)cc1
| 284.071641
| 2.6092
| 35.83
|
ZINC000000000444
|
COc1ccc([C@H](OCCN(C)C)c2ccccc2)cc1
| -41.41
| 21
|
SCB-95916879
|
c1ccc(Cc2ccccc2)cc1
| 285.172879
| 3.3628
| 21.7
|
ZINC000000000446
|
COc1ccc(C(=O)CCC(=O)O)c2ccccc12
| 0.1
| 19
|
SCB-10935461
|
c1ccc2ccccc2c1
| 258.089209
| 2.8959
| 63.6
|
ZINC000000000478
|
CC[C@@H](c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O
| -6.51
| 21
|
SCB-16184985
|
c1ccc2ccccc2c1
| 286.156895
| 4.4528
| 46.53
|
ZINC000000000484
|
COc1cc(C(=O)Nc2ccc(N(C)C)cc2)cc(OC)c1OC
| -27
| 24
|
SCB-11250242
|
O=C(Nc1ccccc1)c1ccccc1
| 330.157957
| 3.0307
| 60.03
|
ZINC000000000503
|
COc1ccc([C@@H]2NC(=O)[C@H](C)S2)cc1OC
| -25.81
| 17
|
SCB-92672181
|
O=C1CS[C@H](c2ccccc2)N1
| 253.077264
| 1.9539
| 47.56
|
ZINC000000000507
|
COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1
| -35.95
| 18
|
SCB-10044289
|
c1ccccc1
| 254.126657
| -0.1879
| 93.81
|
ZINC000000000508
|
C[C@H](C(=O)O)c1ccc(-c2cn3ccccc3n2)cc1
| -8.87
| 20
|
SCB-50905974
|
c1ccc(-c2cn3ccccc3n2)cc1
| 266.105528
| 3.1894
| 54.6
|
ZINC000000000517
|
C[C@H]1CC(=O)NN=C1c1cc(-n2ccnc2)cs1
| -29.26
| 18
|
SCB-10599733
|
O=C1CCC(c2cc(-n3ccnc3)cs2)=NN1
| 260.073182
| 1.7939
| 59.28
|
ZINC000000000529
|
COc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(N)cc(CO)c2)cc1
| -47.92
| 24
|
SCB-73389425
|
c1ccc(CCNCCc2ccccc2)cc1
| 330.194343
| 2.0239
| 87.74
|
ZINC000000000534
|
COc1cc2c(cc1O)N=C[C@H]1CC[C@H](O)N1C2=O
| -8.28
| 19
|
SCB-24917056
|
O=C1c2ccccc2N=C[C@H]2CCCN12
| 262.095357
| 1.0397
| 82.36
|
ZINC000000000540
|
CSC[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1
| -21.58
| 19
|
SCB-61531396
|
O=C1OCCN1/N=C/c1ccco1
| 285.041941
| 1.7055
| 98.18
|
ZINC000000000542
|
C[C@@H]1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1
| -21.6
| 19
|
SCB-78816597
|
O=S1(=O)CCN(/N=C/c2ccco2)CC1
| 287.057592
| 0.6406
| 106.02
|
ZINC000000000587
|
Nc1cc(OCC2CC2)c(C(=O)N[C@H]2CN3CCC2CC3)cc1Cl
| 4.14
| 24
|
SCB-43080941
|
O=C(N[C@H]1CN2CCC1CC2)c1ccccc1OCC1CC1
| 349.155705
| 2.535
| 67.59
|
ZINC000000000589
|
C[C@H](C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1
| -0.17
| 19
|
SCB-10056475
|
O=C1CCCC/C1=C\c1ccccc1
| 258.125594
| 3.4012
| 54.37
|
ZINC000000000594
|
CC[C@@H](C)[C@H](C(=O)OC1CCN(C)CC1)c1ccccc1
| -28.22
| 21
|
SCB-76657336
|
O=C(Cc1ccccc1)OC1CCNCC1
| 289.204179
| 3.4537
| 29.54
|
ZINC000000000599
|
COc1cc(OC)c(C(=O)CCCN2CCC[C@H](C)C2)c(OC)c1
| -38.49
| 24
|
SCB-98661374
|
O=C(CCCN1CCCCC1)c1ccccc1
| 335.209658
| 3.4072
| 48
|
ZINC000000000604
|
CCC(=O)N(c1ccccc1)[C@H](C)CN1CCCCC1
| -27.08
| 20
|
SCB-12027935
|
c1ccc(NCCN2CCCCC2)cc1
| 274.204513
| 3.304
| 23.55
|
ZINC000000000614
|
C[C@H](Cc1ccccc1)NC(=O)Cc1ccc(N)cc1
| -28.46
| 20
|
SCB-91457262
|
O=C(Cc1ccccc1)NCCc1ccccc1
| 268.157563
| 2.5587
| 55.12
|
ZINC000000000630
|
O=[N+]([O-])c1nccn1C[C@H](O)CN1CCCCC1
| -45.34
| 18
|
SCB-10947718
|
c1cn(CCCN2CCCCC2)cn1
| 254.13789
| 0.6381
| 84.43
|
ZINC000000000633
|
OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCCN1
| -26.17
| 20
|
SCB-82321047
|
c1ccc(C(c2ccccc2)[C@@H]2CCCCN2)cc1
| 267.162314
| 3.0646
| 32.26
|
ZINC000000000635
|
CN(C)CC[C@@]1(C)OCCC2=C1Cc1ccccc12
| -29.49
| 19
|
SCB-85951317
|
c1ccc2c(c1)CC1=C2CCOC1
| 257.177964
| 3.127
| 12.47
|
ZINC000000000636
|
C[C@@H]1C[C@H](OC(=O)CN2CCCC2=O)CC(C)(C)C1
| -23.25
| 19
|
SCB-10315114
|
O=C(CN1CCCC1=O)OC1CCCCC1
| 267.183444
| 2.3668
| 46.61
|
ZINC000000000652
|
CC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)cc1
| -35.87
| 19
|
SCB-33372133
|
c1ccccc1
| 266.163043
| 1.3827
| 70.59
|
ZINC000000000653
|
CC(C)[N+](C)(C)C[C@@H](O)COc1cccc2ccccc12
| -44.3
| 21
|
SCB-47294794
|
c1ccc2ccccc2c1
| 288.195805
| 3.0643
| 29.46
|
ZINC000000000654
|
C[C@H](C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
| -4.55
| 19
|
SCB-73277444
|
c1ccc2c(c1)Cc1cccnc1O2
| 255.089543
| 2.9662
| 59.42
|
ZINC000000000658
|
CC(C)(C)NC[C@@H](O)COc1ccccc1-c1ccc(NN)nn1
| -37.83
| 24
|
SCB-80148124
|
c1ccc(-c2cccnn2)cc1
| 331.200825
| 1.557
| 105.32
|
ZINC000000000662
|
CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1ccccc21
| 5.18
| 20
|
SCB-83935555
|
c1ccc2c3c([nH]c2c1)COCC3
| 273.136493
| 3.2107
| 62.32
|
ZINC000000000677
|
C[C@@H](Cc1ccc2c(c1)OCO2)NC[C@H](O)c1ccc(O)c(O)c1
| -39.78
| 24
|
SCB-83631400
|
c1ccc(CCNCCc2ccc3c(c2)OCO3)cc1
| 331.141973
| 2.0807
| 91.18
|
ZINC000000000678
|
CC[C@H](c1ccccc1)c1noc(CCN(CC)CC)n1
| -33.48
| 21
|
SCB-13626861
|
c1ccc(Cc2ncon2)cc1
| 287.199762
| 3.4958
| 42.16
|
ZINC000000000686
|
CC[C@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
| -25.5
| 18
|
SCB-79716055
|
O=C1NCNc2ccccc21
| 289.02879
| 0.8788
| 101.29
|
ZINC000000000694
|
C[C@H](CCc1ccc(O)cc1)NC[C@@H](O)c1ccc(O)cc1
| -43.36
| 22
|
SCB-87728056
|
c1ccc(CCCNCCc2ccccc2)cc1
| 301.167794
| 2.7421
| 72.72
|
ZINC000000000731
|
COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1CCCN1C
| -40.65
| 22
|
SCB-60333840
|
O=C(NC[C@H]1CCCN1)c1ccccc1
| 327.125277
| 0.1666
| 101.73
|
ZINC000000000747
|
O=C1NOC[C@@H]1/N=C/c1ccc(/C=N/[C@@H]2CONC2=O)cc1
| 19.62
| 22
|
SCB-74476761
|
O=C1NOC[C@@H]1/N=C/c1ccc(/C=N/[C@@H]2CONC2=O)cc1
| 302.101505
| -0.6156
| 101.38
|
ZINC000000000748
|
CC(C)(C)NC[C@@H](O)COc1cccc2c1SCCC2
| -48.11
| 20
|
SCB-74992337
|
c1ccc2c(c1)CCCS2
| 295.1606
| 2.8527
| 41.49
|
ZINC000000000753
|
CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
| -28.71
| 24
|
SCB-86765310
|
O=C(OCN1C(=O)C2=C(CCCC2)C1=O)C1CC1
| 331.178358
| 2.9649
| 63.68
|
ZINC000000000767
|
C[C@H](C(=O)O)c1ccc(C(=O)c2ccccc2)s1
| -6.88
| 18
|
SCB-94238184
|
O=C(c1ccccc1)c1cccs1
| 260.050715
| 3.1672
| 54.37
|
ZINC000000000769
|
C[N+]1(CC[C@](O)(c2ccccc2)c2cccs2)CCOCC1
| -46.4
| 22
|
SCB-57351274
|
c1ccc(C(CC[NH+]2CCOCC2)c2cccs2)cc1
| 318.152226
| 2.8509
| 29.46
|
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