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
|
|---|---|---|---|---|---|---|---|
ZINC000187671782
|
Cc1cc(NC(=O)C(=O)NC[C@@]2(O)CCC[C@H](C(F)(F)F)C2)no1
| -38.28
|
SCB-92290300
|
O=C(NCC1CCCCC1)C(=O)Nc1ccon1
| 349.124941
| 1.52132
| 104.46
|
ZINC000354517032
|
CCOCCC1(CNCCCc2ccc(C)nc2)CC1
| -16.38
|
SCB-11185363
|
c1cncc(CCCNCC2CC2)c1
| 276.220164
| 3.11902
| 34.15
|
ZINC000371785411
|
COc1ccc(C(=O)N2CCCN(CCCCO)CC2)cc1
| -25.99
|
SCB-15135359
|
O=C(c1ccccc1)N1CCCNCC1
| 306.194343
| 1.6156
| 53.01
|
ZINC000371785414
|
COCCCCNC(=O)C(=O)N1C[C@@H](CC(=O)OC)c2ccccc21
| -50.48
|
SCB-56715599
|
c1ccc2c(c1)CCN2
| 348.168522
| 1.2227
| 84.94
|
ZINC000371785415
|
COCCCCNC(=O)C(=O)N1C[C@H](CC(=O)OC)c2ccccc21
| -29.26
|
SCB-44219229
|
c1ccc2c(c1)CCN2
| 348.168522
| 1.2227
| 84.94
|
ZINC000567813995
|
C[C@H](O)CN1CCN(C(=O)Nc2c(F)cccc2Cl)[C@@H](C)C1
| -34.69
|
SCB-26054865
|
O=C(Nc1ccccc1)N1CCNCC1
| 329.130633
| 2.3979
| 55.81
|
ZINC000522676989
|
C[C@@H]1CCCCN1Cc1ccccc1CNC(=O)c1ccc(C#N)cn1
| -28.55
|
SCB-55382771
|
O=C(NCc1ccccc1CN1CCCCC1)c1ccccn1
| 348.195011
| 3.25768
| 69.02
|
ZINC000522676988
|
C[C@H]1CCCCN1Cc1ccccc1CNC(=O)c1ccc(C#N)cn1
| -29.57
|
SCB-10796355
|
O=C(NCc1ccccc1CN1CCCCC1)c1ccccn1
| 348.195011
| 3.25768
| 69.02
|
ZINC000522676984
|
CCOc1ccc(N(CC)C(=O)c2ccc(C#N)cn2)cc1
| -35.91
|
SCB-12792991
|
O=C(Nc1ccccc1)c1ccccn1
| 295.132077
| 3.01868
| 66.22
|
ZINC000187671786
|
CC(=O)Nc1ccc(C)c(C(=O)NCc2c[nH]nc2C)c1
| -43.54
|
SCB-98125274
|
O=C(NCc1cn[nH]c1)c1ccccc1
| 286.142976
| 1.91494
| 86.88
|
ZINC000373788668
|
CN(C(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cnn(C)c1)c1ccccc1
| -39.25
|
SCB-90136706
|
O=C1C[C@@H](C(=O)Nc2ccccc2)[C@@H](c2cn[nH]c2)N1
| 312.158626
| 1.6025
| 58.44
|
ZINC000450017028
|
CC[C@@H](NC(=O)Cc1ccccc1O[C@@H]1CCOC1)C1CCOCC1
| -24.05
|
SCB-11566819
|
O=C(Cc1ccccc1O[C@@H]1CCOC1)NCC1CCOCC1
| 347.209658
| 2.7182
| 56.79
|
ZINC000119446228
|
CC[C@H](C)[C@@H](NS(C)(=O)=O)C(=O)NC[C@H]1CCCN1CC(C)C
| -1.09
|
SCB-38997713
|
C1CCNC1
| 347.224263
| 1.1869
| 78.51
|
ZINC000373788662
|
CN(Cc1cn2c(n1)CCCC2)C(=O)NCCc1cc(F)cc(F)c1
| -35.4
|
SCB-89041542
|
O=C(NCCc1ccccc1)NCc1cn2c(n1)CCCC2
| 348.176168
| 2.8817
| 50.16
|
ZINC000450017021
|
CC[C@@H]1C[C@H]1C(=O)Nc1ccc(F)c(-n2nnnc2C2CC2)c1
| -39.41
|
SCB-35342215
|
O=C(Nc1cccc(-n2nnnc2C2CC2)c1)C1CC1
| 315.149538
| 2.6634
| 72.7
|
ZINC000021959512
|
Cc1nc(-c2ccc(CNC(=O)C3=NN(C)C(=O)CC3)s2)cs1
| -35.08
|
SCB-10080439
|
O=C1CCC(C(=O)NCc2ccc(-c3cscn3)s2)=NN1
| 348.071468
| 2.40442
| 74.66
|
ZINC000334762702
|
C[C@H]1C[C@H](C)N1C(=O)NC1CCC(C(F)(F)F)CC1
| -21.36
|
SCB-64541497
|
O=C(NC1CCCCC1)N1CCC1
| 278.160598
| 3.2998
| 32.34
|
ZINC000334762700
|
C[C@@H]1C[C@@H](C)N1C(=O)NC1CCC(C(F)(F)F)CC1
| -22.03
|
SCB-35564735
|
O=C(NC1CCCCC1)N1CCC1
| 278.160598
| 3.2998
| 32.34
|
ZINC000106781880
|
COC(=O)[C@@H](CNC(=O)c1ccc(C)nc1C)Cc1cccc(C)c1
| -39.12
|
SCB-98606078
|
O=C(NCCCc1ccccc1)c1cccnc1
| 340.178693
| 2.76856
| 68.29
|
ZINC000334762706
|
C[C@@H]1CN(C(=O)c2cc(C3CC3)n(C)n2)CCCO1
| -35.28
|
SCB-94401615
|
O=C(c1cc(C2CC2)[nH]n1)N1CCCOCC1
| 263.163377
| 1.5485
| 47.36
|
ZINC000334762707
|
CN(CC1(O)CCC1)C(=O)Nc1ccc(Cl)cc1F
| -36.4
|
SCB-31034536
|
O=C(NCC1CCC1)Nc1ccccc1
| 286.088434
| 2.8578
| 52.57
|
ZINC000334762705
|
C[C@H]1CN(C(=O)c2cc(C3CC3)n(C)n2)CCCO1
| -32.46
|
SCB-61411397
|
O=C(c1cc(C2CC2)[nH]n1)N1CCCOCC1
| 263.163377
| 1.5485
| 47.36
|
ZINC000172361233
|
Cc1cc(C)cc(OCCNC(=O)N[C@@H](C)Cc2c(C)noc2C)c1
| -45.39
|
SCB-53647216
|
O=C(NCCOc1ccccc1)NCCc1cnoc1
| 345.205242
| 3.21748
| 76.39
|
ZINC000570300635
|
O=C(NC[C@H]1CCCO1)c1cnnn1Cc1ccccc1
| -44.49
|
SCB-57029636
|
O=C(NC[C@H]1CCCO1)c1cnnn1Cc1ccccc1
| 286.142976
| 1.2352
| 69.04
|
ZINC000570300636
|
O=C(NC[C@@H]1CCCO1)c1cnnn1Cc1ccccc1
| -45.05
|
SCB-23743613
|
O=C(NC[C@@H]1CCCO1)c1cnnn1Cc1ccccc1
| 286.142976
| 1.2352
| 69.04
|
ZINC000570300630
|
O=S(=O)(NCCc1nnc(-c2ccccc2)o1)N1CCC1
| -36.11
|
SCB-95942771
|
O=S(=O)(NCCc1nnc(-c2ccccc2)o1)N1CCC1
| 308.094311
| 0.8192
| 88.33
|
ZINC000172361236
|
Cc1cc(C)cc(OCCNC(=O)N[C@H](C)Cc2c(C)noc2C)c1
| -41.27
|
SCB-94244471
|
O=C(NCCOc1ccccc1)NCCc1cnoc1
| 345.205242
| 3.21748
| 76.39
|
ZINC000570300632
|
Cc1nnc([C@H](C)NCc2ccc3c(c2)OC(F)(F)O3)o1
| -35.02
|
SCB-60947317
|
c1nnc(CNCc2ccc3c(c2)OCO3)o1
| 297.092498
| 2.55032
| 69.41
|
ZINC000370540601
|
Cc1ccnc(N[C@H]2CCN(C(=O)c3ccncc3)C2)n1
| -39.41
|
SCB-78634642
|
O=C(c1ccncc1)N1CC[C@H](Nc2ncccn2)C1
| 283.14331
| 1.50662
| 71.01
|
ZINC000370540600
|
Cc1ccnc(N[C@@H]2CCN(C(=O)c3ccncc3)C2)n1
| -31.08
|
SCB-79446892
|
O=C(c1ccncc1)N1CC[C@@H](Nc2ncccn2)C1
| 283.14331
| 1.50662
| 71.01
|
ZINC000427115885
|
Cc1c(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)cnn1C
| -51.13
|
SCB-95002476
|
O=S(=O)(Nc1ccc(OC2CCCC2)cc1)c1cn[nH]c1
| 335.130363
| 2.85072
| 73.22
|
ZINC000408093742
|
CC(C)C(=O)N1CCC[C@@H]1C(=O)N1CCn2c(nnc2C(C)C)C1
| -23.69
|
SCB-10441730
|
O=C([C@H]1CCCN1)N1CCn2cnnc2C1
| 333.216475
| 1.3907
| 71.33
|
ZINC000519589649
|
CN(C)[C@@H](CNC(=O)NC[C@@H]1NCCCC1(C)C)c1cccs1
| -15.2
|
SCB-72762191
|
O=C(NCCc1cccs1)NC[C@H]1CCCCN1
| 338.214033
| 2.4282
| 56.4
|
ZINC000415965571
|
C[C@@]1(CO)CCC[C@H]1NC(=O)Nc1ccc2c(c1)CNCCO2
| -17.12
|
SCB-61006744
|
O=C(Nc1ccc2c(c1)CNCCO2)NC1CCCC1
| 319.189592
| 1.8412
| 82.62
|
ZINC000415965579
|
CC[C@H](NC(=O)Nc1ccc2c(c1)CNCCO2)[C@@H](O)CC
| -13.14
|
SCB-12997995
|
c1ccc2c(c1)CNCCO2
| 307.189592
| 1.8396
| 82.62
|
ZINC000425448475
|
COc1ccccc1O[C@@H](C)CNC(=O)N[C@@H]1CC[C@H](C#N)C1
| -26.59
|
SCB-53337168
|
O=C(NCCOc1ccccc1)NC1CCCC1
| 317.173942
| 2.45398
| 83.38
|
ZINC000271403040
|
CC[C@@H]1CCC[C@@H]1NC(=O)c1cnn2cc(Br)cnc12
| -25.9
|
SCB-27026099
|
O=C(NC1CCCC1)c1cnn2cccnc12
| 336.058573
| 2.8003
| 59.29
|
ZINC000556936688
|
CCc1ncsc1NC(=O)c1nc(C2CC2)oc1C
| -30.7
|
SCB-18971912
|
O=C(Nc1cncs1)c1coc(C2CC2)n1
| 277.088498
| 3.13162
| 68.02
|
ZINC000172534191
|
CC(C)[C@H](Cc1ccccc1)C(=O)NCCN1CCOC(C)(C)C1
| -24.01
|
SCB-51554315
|
O=C(CCc1ccccc1)NCCN1CCOCC1
| 332.246378
| 2.7283
| 41.57
|
ZINC000271403049
|
Cc1cc(S(=O)(=O)NC(C)(C)C(C)(C)O)ccc1OC(C)C
| -24.86
|
SCB-16276699
|
c1ccccc1
| 329.166079
| 2.61002
| 75.63
|
ZINC000375471896
|
CO[C@@H]1[C@H](C)[C@H](NC(=O)N2CC(CO)C2)C12CCC2
| -29.72
|
SCB-37553337
|
O=C(N[C@H]1CCC12CCC2)N1CCC1
| 268.178693
| 0.8237
| 61.8
|
ZINC000375471897
|
O=C1CC[C@@H](NC(=O)Nc2ncccc2N2CCOCC2)C(=O)N1
| -26.47
|
SCB-63340524
|
O=C1CC[C@@H](NC(=O)Nc2ncccc2N2CCOCC2)C(=O)N1
| 333.143704
| -0.1551
| 112.66
|
ZINC000153038675
|
C[C@@H](C(=O)N1CCCN(C)c2ccc(F)cc21)C1CCOCC1
| -27.1
|
SCB-10202786
|
O=C(CC1CCOCC1)N1CCCNc2ccccc21
| 320.190006
| 3.0613
| 32.78
|
ZINC000375471895
|
O=C1CC[C@H](NC(=O)Nc2ncccc2N2CCOCC2)C(=O)N1
| -23.19
|
SCB-70857672
|
O=C1CC[C@H](NC(=O)Nc2ncccc2N2CCOCC2)C(=O)N1
| 333.143704
| -0.1551
| 112.66
|
ZINC000375471898
|
CO[C@@H]1[C@@H](C)[C@@H](NC(=O)N2CC(CO)C2)C12CCC2
| -26.55
|
SCB-47607937
|
O=C(N[C@@H]1CCC12CCC2)N1CCC1
| 268.178693
| 0.8237
| 61.8
|
ZINC000375471899
|
CSC1(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)CC1
| -29.64
|
SCB-58525417
|
O=C(C1CC1)N1CCCC1
| 296.080633
| 1.0042
| 63.4
|
ZINC000155413653
|
CCOC(=O)Cc1nnc(NC(=O)NC[C@H]2CCCC[C@@H]2C)s1
| -37.85
|
SCB-63307526
|
O=C(NCC1CCCCC1)Nc1nncs1
| 340.156912
| 2.5915
| 93.21
|
ZINC000344054138
|
CC(=O)NC1CCC(N(C)CCCOCC(F)(F)F)CC1
| -12.99
|
SCB-96484984
|
C1CCCCC1
| 310.186813
| 2.3345
| 41.57
|
ZINC000517387644
|
C[C@@]1(N)CCCC[C@H]1C(=O)NCCN1CCCC1=O
| -14.09
|
SCB-38582991
|
O=C(NCCN1CCCC1=O)C1CCCCC1
| 267.194677
| 0.6326
| 75.43
|
ZINC000517387647
|
CCn1c(C(=O)N2CCNC[C@H]2C)cc2ccccc21
| -40.94
|
SCB-75711475
|
O=C(c1cc2ccccc2[nH]1)N1CCNCC1
| 271.168462
| 2.0951
| 37.27
|
ZINC000517387641
|
C[C@@]1(N)CCCC[C@@H]1C(=O)NCCN1CCCC1=O
| -11.82
|
SCB-10204319
|
O=C(NCCN1CCCC1=O)C1CCCCC1
| 267.194677
| 0.6326
| 75.43
|
ZINC000517387643
|
C[C@]1(N)CCCC[C@@H]1C(=O)NCCN1CCCC1=O
| -15.53
|
SCB-87205710
|
O=C(NCCN1CCCC1=O)C1CCCCC1
| 267.194677
| 0.6326
| 75.43
|
ZINC000517387642
|
C[C@]1(N)CCCC[C@H]1C(=O)NCCN1CCCC1=O
| -17.6
|
SCB-46357215
|
O=C(NCCN1CCCC1=O)C1CCCCC1
| 267.194677
| 0.6326
| 75.43
|
ZINC000018167598
|
COc1ccc(/C=N/[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1
| -36.74
|
SCB-56693373
|
C(=N/CCc1ccccc1)\c1ccccc1
| 330.121572
| 2.1168
| 105.19
|
ZINC000355285769
|
CO[C@]1(C(=O)N(C)[C@@H]2CCC[C@H](C)C2)CCOC1
| -21.34
|
SCB-31614723
|
O=C(NC1CCCCC1)C1CCOC1
| 255.183444
| 1.829
| 38.77
|
ZINC000355285768
|
CO[C@]1(C(=O)N(C)[C@H]2CCC[C@@H](C)C2)CCOC1
| -20.16
|
SCB-46905900
|
O=C(NC1CCCCC1)C1CCOC1
| 255.183444
| 1.829
| 38.77
|
ZINC000355285767
|
C[C@H](NC(=O)[C@H]1CC(=O)c2ccccc21)c1ccc(-n2cncn2)cc1
| -35.22
|
SCB-58262222
|
O=C1C[C@H](C(=O)NCc2ccc(-n3cncn3)cc2)c2ccccc21
| 346.142976
| 2.8147
| 76.88
|
ZINC000355285766
|
C[C@H](NC(=O)[C@@H]1CC(=O)c2ccccc21)c1ccc(-n2cncn2)cc1
| -32.65
|
SCB-97490383
|
O=C1C[C@@H](C(=O)NCc2ccc(-n3cncn3)cc2)c2ccccc21
| 346.142976
| 2.8147
| 76.88
|
ZINC000355285765
|
CCOC(=O)[C@H]1CC[C@H](NC(=O)CCCn2c(C)cc(=O)cc2C)C1
| -31.98
|
SCB-82637259
|
O=C(CCCn1ccc(=O)cc1)NC1CCCC1
| 348.204907
| 2.09334
| 77.4
|
ZINC000355285764
|
Cc1cc(OCCN2CCNC2=O)ccc1NC(=O)C[C@H]1C[C@H]1C
| -35.3
|
SCB-34661050
|
O=C(CC1CC1)Nc1ccc(OCCN2CCNC2=O)cc1
| 331.189592
| 2.38362
| 70.67
|
ZINC000355285763
|
C[C@@H](NC(=O)[C@@H]1CC(=O)c2ccccc21)c1ccc(-n2cncn2)cc1
| -44.5
|
SCB-74532049
|
O=C1C[C@@H](C(=O)NCc2ccc(-n3cncn3)cc2)c2ccccc21
| 346.142976
| 2.8147
| 76.88
|
ZINC000355285762
|
Cc1cc(OCCN2CCNC2=O)ccc1NC(=O)C[C@@H]1C[C@H]1C
| -35.84
|
SCB-40080165
|
O=C(CC1CC1)Nc1ccc(OCCN2CCNC2=O)cc1
| 331.189592
| 2.38362
| 70.67
|
ZINC000355285761
|
C[C@@H](NC(=O)[C@H]1CC(=O)c2ccccc21)c1ccc(-n2cncn2)cc1
| -32.62
|
SCB-42284678
|
O=C1C[C@H](C(=O)NCc2ccc(-n3cncn3)cc2)c2ccccc21
| 346.142976
| 2.8147
| 76.88
|
ZINC000355285760
|
Cc1cc(OCCN2CCNC2=O)ccc1NC(=O)C[C@@H]1C[C@@H]1C
| -43.39
|
SCB-11206041
|
O=C(CC1CC1)Nc1ccc(OCCN2CCNC2=O)cc1
| 331.189592
| 2.38362
| 70.67
|
ZINC000174133289
|
CCN(CC)c1ccc(CNC(=O)N2CC[C@@H](N3CC=CC3)C2)cc1
| -23.63
|
SCB-74967019
|
O=C(NCc1ccccc1)N1CC[C@@H](N2CC=CC2)C1
| 342.241962
| 2.6885
| 38.82
|
ZINC000263927392
|
COC(=O)C1(NC(=O)c2cc(C)ccc2F)CCCCC1
| -30.83
|
SCB-65464458
|
O=C(NC1CCCCC1)c1ccccc1
| 293.142722
| 2.73982
| 55.4
|
ZINC000174133287
|
COC(C)(C)CNC(=O)c1cccc(CS(C)(=O)=O)c1
| -31.63
|
SCB-68654692
|
c1ccccc1
| 299.119129
| 1.386
| 72.47
|
ZINC000174133281
|
Cc1ccc(OCc2nc(-c3ccoc3)no2)cn1
| -29.8
|
SCB-43248122
|
c1cncc(OCc2nc(-c3ccoc3)no2)c1
| 257.080041
| 2.61202
| 74.18
|
ZINC000450017029
|
CC[C@H](NC(=O)Cc1ccccc1O[C@H]1CCOC1)C1CCOCC1
| -23.85
|
SCB-10581506
|
O=C(Cc1ccccc1O[C@H]1CCOC1)NCC1CCOCC1
| 347.209658
| 2.7182
| 56.79
|
ZINC000378310574
|
C[C@@H]1OCC[C@@H]1NC(=O)[C@H]1CCCN1c1ncnc2ccccc12
| -22.8
|
SCB-10762051
|
O=C(N[C@H]1CCOC1)[C@H]1CCCN1c1ncnc2ccccc12
| 326.174276
| 1.8922
| 67.35
|
ZINC000378310575
|
C[C@@H]1OCC[C@H]1NC(=O)[C@H]1CCCN1c1ncnc2ccccc12
| -26.94
|
SCB-61136279
|
O=C(N[C@@H]1CCOC1)[C@H]1CCCN1c1ncnc2ccccc12
| 326.174276
| 1.8922
| 67.35
|
ZINC000378310576
|
C[C@@H]1OCC[C@@H]1NC(=O)[C@@H]1CCCN1c1ncnc2ccccc12
| -25.05
|
SCB-10708303
|
O=C(N[C@H]1CCOC1)[C@@H]1CCCN1c1ncnc2ccccc12
| 326.174276
| 1.8922
| 67.35
|
ZINC000378310573
|
C[C@@H]1OCC[C@H]1NC(=O)[C@@H]1CCCN1c1ncnc2ccccc12
| -27.31
|
SCB-10477050
|
O=C(N[C@@H]1CCOC1)[C@@H]1CCCN1c1ncnc2ccccc12
| 326.174276
| 1.8922
| 67.35
|
ZINC000471688281
|
CC(C)n1nc2c(c1NC(=O)CSC[C@@H]1CCCCO1)CCC2
| -33.38
|
SCB-93382547
|
O=C(CSC[C@@H]1CCCCO1)Nc1[nH]nc2c1CCC2
| 337.182398
| 3.1935
| 56.15
|
ZINC000187717087
|
CCn1cc(S(=O)(=O)NC(=O)[C@@H]2C[C@]2(C)C(C)C)nc1C
| -38.68
|
SCB-11002882
|
O=C(NS(=O)(=O)c1c[nH]cn1)C1CC1
| 313.146013
| 1.69852
| 81.06
|
ZINC000267235400
|
CCC[C@@](C)(O)CNC(=O)CNC(=O)c1ccc(F)c(F)c1
| -35.59
|
SCB-21326420
|
c1ccccc1
| 314.144199
| 1.3619
| 78.43
|
ZINC000187717088
|
Cc1ccc(-n2nc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cc2C)cc1
| -28.42
|
SCB-10677466
|
O=C(Nc1ccn(-c2ccccc2)n1)N1CCCC1
| 330.169191
| 1.44854
| 90.62
|
ZINC000094052387
|
CN1C[C@@H](Nc2ncc(Cl)cc2F)CCC1=O
| -28.9
|
SCB-10033299
|
O=C1CC[C@H](Nc2ccccn2)CN1
| 257.073118
| 1.9068
| 45.23
|
ZINC000094052386
|
CN1C[C@H](Nc2ncc(Cl)cc2F)CCC1=O
| -31.72
|
SCB-50194940
|
O=C1CC[C@@H](Nc2ccccn2)CN1
| 257.073118
| 1.9068
| 45.23
|
ZINC000119446225
|
COCc1nc(COc2ccc(C(C)=O)cc2Cl)no1
| -30.74
|
SCB-42444421
|
c1ccc(OCc2ncon2)cc1
| 296.056385
| 2.651
| 74.45
|
ZINC000030901661
|
Cc1nn(C)c(C)c1CNCc1cccnc1N1CCOCC1
| -33.03
|
SCB-73265010
|
c1cnc(N2CCOCC2)c(CNCc2cn[nH]c2)c1
| 315.20591
| 1.55834
| 55.21
|
ZINC000450017027
|
CC[C@H](NC(=O)Cc1ccccc1O[C@@H]1CCOC1)C1CCOCC1
| -27.26
|
SCB-98470878
|
O=C(Cc1ccccc1O[C@@H]1CCOC1)NCC1CCOCC1
| 347.209658
| 2.7182
| 56.79
|
ZINC000081967445
|
Cc1cc(C)n(CC(=O)N(C)C[C@@H](O)COCc2ccccc2)n1
| -39.84
|
SCB-43513367
|
O=C(Cn1cccn1)NCCCOCc1ccccc1
| 331.189592
| 1.53604
| 67.59
|
ZINC000081967444
|
Cc1cc(C)n(CC(=O)N(C)C[C@H](O)COCc2ccccc2)n1
| -33.46
|
SCB-30350293
|
O=C(Cn1cccn1)NCCCOCc1ccccc1
| 331.189592
| 1.53604
| 67.59
|
ZINC000419650918
|
CC(C)Sc1ccc([C@H](C)NC(=O)C(=O)N2CCC[C@H]2CN)cc1
| -23.97
|
SCB-68333592
|
O=C(NCc1ccccc1)C(=O)N1CCCC1
| 349.182398
| 2.314
| 75.43
|
ZINC000537837251
|
CSc1cc(CN=c2[nH]c(-c3cccnc3)nc3c2CCC3)ccn1
| -41.36
|
SCB-89478666
|
c1cncc(-c2nc3c(c(=NCc4ccncc4)[nH]2)CCC3)c1
| 349.136117
| 3.1782
| 66.82
|
ZINC000164922424
|
CN(C(=O)C1(O)CCSCC1)[C@@H]1CCCN(c2cccnn2)C1
| -29.87
|
SCB-41513668
|
O=C(N[C@@H]1CCCN(c2cccnn2)C1)C1CCSCC1
| 336.161997
| 1.1619
| 69.56
|
ZINC000419650914
|
CC(C)Sc1ccc([C@H](C)NC(=O)C(=O)N2CCC[C@@H]2CN)cc1
| -23.28
|
SCB-20812804
|
O=C(NCc1ccccc1)C(=O)N1CCCC1
| 349.182398
| 2.314
| 75.43
|
ZINC000419650916
|
CC(C)Sc1ccc([C@@H](C)NC(=O)C(=O)N2CCC[C@@H]2CN)cc1
| -20.24
|
SCB-27185424
|
O=C(NCc1ccccc1)C(=O)N1CCCC1
| 349.182398
| 2.314
| 75.43
|
ZINC000272146943
|
C[C@H](NC(=O)[C@@H]1CCCN1C1CCOCC1)c1ccccc1[N+](=O)[O-]
| -25.1
|
SCB-64055138
|
O=C(NCc1ccccc1)[C@@H]1CCCN1C1CCOCC1
| 347.184506
| 2.4154
| 84.71
|
ZINC000346564520
|
COCc1noc(CSCc2ccc(SC)cc2)n1
| -34.77
|
SCB-35165175
|
c1ccc(CSCc2ncno2)cc1
| 296.06532
| 3.3713
| 48.15
|
ZINC000346564522
|
COc1ccc2[nH]c(C(=O)N=c3cc(C)n([C@@H](C)C4CC4)[nH]3)cc2c1
| -36.56
|
SCB-62720641
|
O=C(N=c1ccn(CC2CC2)[nH]1)c1cc2ccccc2[nH]1
| 338.174276
| 3.32662
| 75.17
|
ZINC000346564524
|
COCc1noc(CSCc2cccc(C#N)c2F)n1
| -38.18
|
SCB-64207072
|
c1ccc(CSCc2ncno2)cc1
| 293.063426
| 2.66018
| 71.94
|
ZINC000346564526
|
COCc1noc(CSCC(=O)N2CCC[C@@H](NC(C)=O)C2)n1
| -37.06
|
SCB-29382118
|
O=C(CSCc1ncno1)N1CCCCC1
| 342.136176
| 0.5763
| 97.56
|
ZINC000346564529
|
COCCC1(C(=O)N[C@H](C)CCC2CC2)CCCC1
| -24.03
|
SCB-42575832
|
O=C(NCCCC1CC1)C1CCCC1
| 267.219829
| 3.2782
| 38.33
|
ZINC000346564528
|
COCc1noc(CSCC(=O)N2CCC[C@H](NC(C)=O)C2)n1
| -32.74
|
SCB-21815573
|
O=C(CSCc1ncno1)N1CCCCC1
| 342.136176
| 0.5763
| 97.56
|
ZINC000550306002
|
C[C@@H]1CN(Cc2nnnn2Cc2ccccc2)[C@@H]1C
| -38.18
|
SCB-10009526
|
c1ccc(Cn2nnnc2CN2CCC2)cc1
| 257.164046
| 1.5616
| 46.84
|
ZINC000550306001
|
C[C@H]1CN(Cc2nnnn2Cc2ccccc2)[C@H]1C
| -38.96
|
SCB-94009512
|
c1ccc(Cn2nnnc2CN2CCC2)cc1
| 257.164046
| 1.5616
| 46.84
|
ZINC000550306000
|
C[C@@H]1[C@@H](C)CN1Cc1nnnn1Cc1ccccc1
| -38.57
|
SCB-82566228
|
c1ccc(Cn2nnnc2CN2CCC2)cc1
| 257.164046
| 1.5616
| 46.84
|
ZINC000350617105
|
Cc1cc(NC(=O)[C@H]2CN(Cc3ccccc3)CCC2(F)F)n(C)n1
| -33.77
|
SCB-61957855
|
O=C(Nc1ccn[nH]1)[C@@H]1CCCN(Cc2ccccc2)C1
| 348.176168
| 2.82442
| 50.16
|
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