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
|
|---|---|---|---|---|---|---|---|
ZINC000285457998
|
C[C@@H]1C[C@@H](N2CCCC2)CN1C[C@H](O)COc1cccc2[nH]ccc12
| -29.21 |
SCB-22433663
|
c1cc(OCCCN2CC[C@@H](N3CCCC3)C2)c2cc[nH]c2c1
| 343.225977 | 2.4662 | 51.73 |
ZINC000121854092
|
CC[C@H](NC(=O)NCc1ccnc(-n2cccn2)c1)[C@@H]1CCCO1
| -33.05 |
SCB-10817721
|
O=C(NCc1ccnc(-n2cccn2)c1)NC[C@@H]1CCCO1
| 329.185175 | 2.0241 | 81.07 |
ZINC000335326272
|
Cc1ccc([C@H](C)N2C(=O)N[C@H](CF)C2=O)cc1F
| -33.05 |
SCB-96253278
|
O=C1CNC(=O)N1Cc1ccccc1
| 268.102334 | 2.08502 | 49.41 |
ZINC000093360417
|
CNC(=O)[C@H]1CCCN(Cc2ccc(OC)cc2OC)C1
| -15.44 |
SCB-33476338
|
c1ccc(CN2CCCCC2)cc1
| 292.178693 | 1.6618 | 50.8 |
ZINC000285457993
|
O=S(=O)(/C=C/c1ccc(F)cc1)N1CCCC[C@@H]1c1cc[nH]n1
| -29.26 |
SCB-99119668
|
O=S(=O)(/C=C/c1ccccc1)N1CCCC[C@@H]1c1cc[nH]n1
| 335.110376 | 3.0765 | 66.06 |
ZINC000285457992
|
C[C@@H]1C[C@H](N2CCCC2)CN1C[C@@H](O)COc1cccc2[nH]ccc12
| -25.76 |
SCB-19827481
|
c1cc(OCCCN2CC[C@H](N3CCCC3)C2)c2cc[nH]c2c1
| 343.225977 | 2.4662 | 51.73 |
ZINC000285457997
|
O=S(=O)(/C=C/c1ccc(F)cc1)N1CCCC[C@H]1c1cc[nH]n1
| -34.38 |
SCB-50393122
|
O=S(=O)(/C=C/c1ccccc1)N1CCCC[C@H]1c1cc[nH]n1
| 335.110376 | 3.0765 | 66.06 |
ZINC000285457996
|
CCOC(=O)c1cc(S(=O)(=O)N(C)CCC(N)=O)c(F)cc1C
| -36.44 |
SCB-22968190
|
c1ccccc1
| 346.099871 | 0.80672 | 106.77 |
ZINC000557807072
|
C[C@H]1CC[C@@H]1NC(=O)NCCc1ccccc1C(F)(F)F
| -30.52 |
SCB-86856082
|
O=C(NCCc1ccccc1)NC1CCC1
| 300.144948 | 3.3456 | 41.13 |
ZINC000075164098
|
COc1ccccc1CCC(=O)NC1(c2nc(C)no2)CCCCC1
| -29.81 |
SCB-22944064
|
O=C(CCc1ccccc1)NC1(c2ncno2)CCCCC1
| 343.189592 | 3.29502 | 77.25 |
ZINC000075164099
|
Cc1noc(C2(NC(=O)c3ccoc3)CCCCC2)n1
| -36.07 |
SCB-11324392
|
O=C(NC1(c2ncno2)CCCCC1)c1ccoc1
| 275.126991 | 2.56042 | 81.16 |
ZINC000093360415
|
CCOc1cccc(CN2CCC[C@@H](C(=O)NC)C2)c1
| -19.59 |
SCB-76238781
|
c1ccc(CN2CCCCC2)cc1
| 276.183778 | 2.0433 | 41.57 |
ZINC000075164090
|
C[C@@H](CNC(=O)[C@@H](C)NS(C)(=O)=O)Oc1ccc(F)cc1
| -30.45 |
SCB-35856095
|
c1ccccc1
| 318.104956 | 0.6469 | 84.5 |
ZINC000225713587
|
COC(=O)[C@H]1C[C@@H]1C(=O)Nc1cccc2c(=O)n(C)ccc12
| -37.33 |
SCB-46859740
|
O=C(Nc1cccc2c(=O)[nH]ccc12)C1CC1
| 300.111007 | 1.2861 | 77.4 |
ZINC000075164092
|
C[C@H](NS(C)(=O)=O)C(=O)NC[C@H](C)Oc1ccc(F)cc1
| -27.56 |
SCB-87675798
|
c1ccccc1
| 318.104956 | 0.6469 | 84.5 |
ZINC000075164093
|
Cc1noc(C2(NC(=O)c3ccccc3C)CCCCC2)n1
| -31.72 |
SCB-61214599
|
O=C(NC1(c2ncno2)CCCCC1)c1ccccc1
| 299.163377 | 3.27584 | 68.02 |
ZINC000075164094
|
C[C@H](CNC(=O)[C@H](C)NS(C)(=O)=O)Oc1ccc(F)cc1
| -32.06 |
SCB-59500226
|
c1ccccc1
| 318.104956 | 0.6469 | 84.5 |
ZINC000075164095
|
Cc1noc(C2(NC(=O)Cc3ccccc3)CCCCC2)n1
| -31.81 |
SCB-61082250
|
O=C(Cc1ccccc1)NC1(c2ncno2)CCCCC1
| 299.163377 | 2.89632 | 68.02 |
ZINC000075164096
|
Cc1noc(C2(NC(=O)c3ccsc3)CCCCC2)n1
| -36.62 |
SCB-13332313
|
O=C(NC1(c2ncno2)CCCCC1)c1ccsc1
| 291.104148 | 3.02892 | 68.02 |
ZINC000350617100
|
CSc1ccc(C(=O)NC[C@@H](C)S(N)(=O)=O)cc1
| -44.18 |
SCB-10490777
|
c1ccccc1
| 288.060234 | 0.8153 | 89.26 |
ZINC000548800021
|
CCn1c([C@@H](C)NC(=O)COc2ccsc2)nc2ccccc21
| -29.71 |
SCB-80998413
|
O=C(COc1ccsc1)NCc1nc2ccccc2[nH]1
| 329.119798 | 3.3739 | 56.15 |
ZINC000370115142
|
CC1(c2ccccc2F)CN(C(=O)[C@@H]2CCNC(=O)C2)C1
| -37.42 |
SCB-73254243
|
O=C1C[C@H](C(=O)N2CC(c3ccccc3)C2)CCN1
| 290.143056 | 1.4518 | 49.41 |
ZINC000548800022
|
CCn1c([C@H](C)NC(=O)COc2ccsc2)nc2ccccc21
| -40.89 |
SCB-28860005
|
O=C(COc1ccsc1)NCc1nc2ccccc2[nH]1
| 329.119798 | 3.3739 | 56.15 |
ZINC000350617103
|
Cc1ccncc1C(=O)NC[C@H](C)S(N)(=O)=O
| -34.67 |
SCB-11442461
|
c1ccncc1
| 257.083412 | -0.20318 | 102.15 |
ZINC000548800027
|
COC(=O)[C@](C)(O)CN1CC[C@H](Cc2cnn(C)c2)C1
| -24.44 |
SCB-48845839
|
c1n[nH]cc1C[C@H]1CCNC1
| 281.173942 | 0.2085 | 67.59 |
ZINC000496565672
|
O=C(NC1CC1)OC[C@H]1CCCCN1CCO[C@@H]1CCCCO1
| -20.5 |
SCB-75732967
|
O=C(NC1CC1)OC[C@H]1CCCCN1CCO[C@@H]1CCCCO1
| 326.220557 | 2.2727 | 60.03 |
ZINC000496565673
|
COC(=O)Nc1cccc(NC(=O)c2sc(C)nc2C)c1C
| -39.58 |
SCB-45760103
|
O=C(Nc1ccccc1)c1cncs1
| 319.099062 | 3.49896 | 80.32 |
ZINC000496565670
|
O=C(NC1CC1)OC[C@@H]1CCCCN1CCO[C@H]1CCCCO1
| -15.07 |
SCB-12127623
|
O=C(NC1CC1)OC[C@@H]1CCCCN1CCO[C@H]1CCCCO1
| 326.220557 | 2.2727 | 60.03 |
ZINC000496565671
|
CC(C)n1ccc(C(=O)OCC2(N(C)C(=O)OC(C)(C)C)CC2)n1
| -34.48 |
SCB-34158976
|
O=C(OCC1CC1)c1cc[nH]n1
| 337.200156 | 3.0203 | 73.66 |
ZINC000496565677
|
COCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)OC)CC2)c1C
| -29.23 |
SCB-80492825
|
O=S(=O)(c1cn[nH]c1)N1CCNCC1
| 346.131091 | 0.17654 | 93.97 |
ZINC000496565674
|
O=C(NC1CC1)OC[C@@H]1CCCCN1CCO[C@@H]1CCCCO1
| -17.07 |
SCB-11155906
|
O=C(NC1CC1)OC[C@@H]1CCCCN1CCO[C@@H]1CCCCO1
| 326.220557 | 2.2727 | 60.03 |
ZINC000570300631
|
Cc1nnc([C@@H](C)NCc2ccc3c(c2)OC(F)(F)O3)o1
| -33.63 |
SCB-52443339
|
c1nnc(CNCc2ccc3c(c2)OCO3)o1
| 297.092498 | 2.55032 | 69.41 |
ZINC000441803361
|
COc1cccc(CCNc2cc(C)nc3ncnn23)n1
| -40.13 |
SCB-12153258
|
c1ccc(CCNc2ccnc3ncnn23)nc1
| 284.138559 | 1.49092 | 77.23 |
ZINC000190413766
|
Cc1ccc2c(CN3CCSC[C@@H](C)C3)cc(=O)oc2c1
| -18.56 |
SCB-58014216
|
O=c1cc(CN2CCCSCC2)c2ccccc2o1
| 303.1293 | 3.28632 | 33.45 |
ZINC000441803368
|
CCN(C[C@H](O)C(F)(F)F)C(=O)C(=O)Nc1cnn(C)c1
| -34.76 |
SCB-80901141
|
c1cn[nH]c1
| 308.109625 | 0.1303 | 87.46 |
ZINC000190413768
|
C#CCN(CC#C)C(=O)C(=O)Nc1ccc2c(c1)OC(C)(C)O2
| -37.33 |
SCB-11373003
|
c1ccc2c(c1)OCO2
| 312.111007 | 1.2274 | 67.87 |
ZINC000159646852
|
O=C1C[C@@H](C(=O)N2CC=C(c3ccccc3F)CC2)CN1
| -27.85 |
SCB-52775437
|
O=C1C[C@@H](C(=O)N2CC=C(c3ccccc3)CC2)CN1
| 288.127406 | 1.5775 | 49.41 |
ZINC000290770260
|
Cc1cc2c(cc1C)[C@H](C(=O)N1CC[C@H](n3cc(Cl)cn3)C1)CO2
| -34.04 |
SCB-37364485
|
O=C([C@@H]1COc2ccccc21)N1CC[C@H](n2cccn2)C1
| 345.124405 | 3.10294 | 47.36 |
ZINC000530763327
|
CNC(=O)c1ccc(N2CCC(CCC(=O)OC)CC2)c([N+](=O)[O-])c1
| -36.71 |
SCB-31914510
|
c1ccc(N2CCCCC2)cc1
| 349.163771 | 2.124 | 101.78 |
ZINC000290770262
|
C[C@@H]1[C@H](N2CCOCC2)CCN1C(=O)c1cnccc1N(C)C
| -34.49 |
SCB-15509825
|
O=C(c1cccnc1)N1CC[C@@H](N2CCOCC2)C1
| 318.205576 | 1.0828 | 48.91 |
ZINC000159646856
|
Cc1n[nH]c2ncc(NC(=O)CC3CCSCC3)cc12
| -42.06 |
SCB-72552395
|
O=C(CC1CCSCC1)Nc1cnc2[nH]ncc2c1
| 290.120132 | 2.73812 | 70.67 |
ZINC000530763320
|
COC(=O)CCC1CCN(c2ncc(Cl)cn2)CC1
| -35.89 |
SCB-53153361
|
c1cnc(N2CCCCC2)nc1
| 283.108754 | 2.2996 | 55.32 |
ZINC000290770266
|
Cc1cc2c(cc1C)[C@@H](C(=O)N1CC[C@@H](n3cc(Cl)cn3)C1)CO2
| -36.44 |
SCB-87947325
|
O=C([C@H]1COc2ccccc21)N1CC[C@@H](n2cccn2)C1
| 345.124405 | 3.10294 | 47.36 |
ZINC000290770269
|
O=C(Oc1ccc2c(c1)CCCO2)[C@H]1CC(=O)N(Cc2ccco2)C1
| -31.41 |
SCB-10926659
|
O=C(Oc1ccc2c(c1)CCCO2)[C@H]1CC(=O)N(Cc2ccco2)C1
| 341.126323 | 2.5587 | 68.98 |
ZINC000131764167
|
NC(=O)c1cc(NCc2cccc(COc3ccccc3)c2)ccn1
| -47.06 |
SCB-21423676
|
c1ccc(OCc2cccc(CNc3ccncc3)c2)cc1
| 333.147727 | 3.3716 | 77.24 |
ZINC000050254689
|
COC(=O)Cn1cc(NS(=O)(=O)c2cn(C)c(C)n2)cn1
| -47 |
SCB-11180557
|
O=S(=O)(Nc1cn[nH]c1)c1c[nH]cn1
| 313.084475 | -0.10118 | 108.11 |
ZINC000270619471
|
Cc1nccn1CCN1CC[C@H](c2ccccc2)C1
| -20.42 |
SCB-25204274
|
c1ccc([C@H]2CCN(CCn3ccnc3)C2)cc1
| 255.173548 | 2.68102 | 21.06 |
ZINC000347365018
|
O=C(Cc1ccoc1)NC[C@H]1CCCCN1C1CC1
| -21.1 |
SCB-64042327
|
O=C(Cc1ccoc1)NC[C@H]1CCCCN1C1CC1
| 262.168128 | 1.9552 | 45.48 |
ZINC000347365015
|
O=C(Cc1ccoc1)NC[C@@H]1CCCCN1C1CC1
| -15.99 |
SCB-43674223
|
O=C(Cc1ccoc1)NC[C@@H]1CCCCN1C1CC1
| 262.168128 | 1.9552 | 45.48 |
ZINC000347365014
|
CSC[C@H]1CCCN(C(=O)Cc2c(F)cc([N+](=O)[O-])cc2F)C1
| -38.06 |
SCB-54192995
|
O=C(Cc1ccccc1)N1CCCCC1
| 344.10062 | 3.0171 | 63.45 |
ZINC000347365017
|
CSC[C@@H]1CCCN(C(=O)Cc2c(F)cc([N+](=O)[O-])cc2F)C1
| -30.5 |
SCB-27088979
|
O=C(Cc1ccccc1)N1CCCCC1
| 344.10062 | 3.0171 | 63.45 |
ZINC000093360419
|
CNC(=O)[C@@H]1CCCN(Cc2cn(-c3ccccc3)nc2C(C)C)C1
| -22.36 |
SCB-48066228
|
c1ccc(-n2cc(CN3CCCCC3)cn2)cc1
| 340.226312 | 2.9537 | 50.16 |
ZINC000419678180
|
N[C@@H]1CCC[C@H]2CN(C(=O)C(=O)NCC#Cc3cccc(F)c3)C[C@H]21
| -27.01 |
SCB-20298451
|
O=C(NCC#Cc1ccccc1)C(=O)N1C[C@H]2CCCC[C@H]2C1
| 343.169605 | 0.8792 | 75.43 |
ZINC000347365010
|
C/C(=C\c1cccc([N+](=O)[O-])c1)CN1CCC(CO)CC1
| -25.22 |
SCB-11248706
|
C(=Cc1ccccc1)CN1CCCCC1
| 290.163043 | 2.7024 | 66.61 |
ZINC000347365012
|
Cc1ccc(F)c(CN(C)C(=O)Cc2cccnc2)c1
| -32.53 |
SCB-94359250
|
O=C(Cc1cccnc1)NCc1ccccc1
| 272.132491 | 2.73022 | 33.2 |
ZINC000342013274
|
O=C1c2ccccc2C(=O)N1CCN1CCCCC[C@H]1CCO
| -17.24 |
SCB-52674834
|
O=C1c2ccccc2C(=O)N1CCN1CCCCCC1
| 316.178693 | 1.9096 | 60.85 |
ZINC000058451909
|
COc1ccccc1OCCN(C)C(=O)Nc1cc(C#N)ccc1C
| -32.33 |
SCB-26904605
|
O=C(NCCOc1ccccc1)Nc1ccccc1
| 339.158292 | 3.418 | 74.59 |
ZINC000342013270
|
CC#CCCCC(=O)NC[C@H](C(=O)OC)C1CCOCC1
| -30.02 |
SCB-50034005
|
C1CCOCC1
| 295.178358 | 1.512 | 64.63 |
ZINC000342013271
|
CSc1cccc(NC(=O)c2ccccc2OCC(N)=O)c1C
| -31.91 |
SCB-32414106
|
O=C(Nc1ccccc1)c1ccccc1
| 330.103813 | 2.83332 | 81.42 |
ZINC000342013272
|
Cc1ccn(-c2ccc(NC(=O)C(=O)NCC(=O)NC3CC3)cc2)n1
| -38.8 |
SCB-18148311
|
O=C(CNC(=O)C(=O)Nc1ccc(-n2cccn2)cc1)NC1CC1
| 341.148789 | 0.51402 | 105.12 |
ZINC000342013273
|
Cc1cnn(CCC(=O)N[C@H]2CCCc3c2cnn3C)c1
| -42.87 |
SCB-31650145
|
O=C(CCn1cccn1)N[C@H]1CCCc2[nH]ncc21
| 287.17461 | 1.50892 | 64.74 |
ZINC000058451900
|
CCOC(=O)/C=C1\SCC(=O)N1C[C@H](O)c1ccc(Cl)cc1
| -32.82 |
SCB-33903959
|
C=C1SCC(=O)N1CCc1ccccc1
| 341.048857 | 2.3533 | 66.84 |
ZINC000178057427
|
CCOC(=O)[C@@H](NCCc1ccc(Cl)nc1)c1ccccc1
| -34.37 |
SCB-31229967
|
c1ccc(CNCCc2cccnc2)cc1
| 318.113506 | 3.1715 | 51.22 |
ZINC000178057422
|
CC(C)c1noc(CN[C@](C)(CNC(=O)OC(C)(C)C)C2CC2)n1
| -36.39 |
SCB-58152688
|
c1noc(CNCC2CC2)n1
| 338.231791 | 2.976 | 89.28 |
ZINC000178057423
|
C[C@@H]1CC[C@H](C(=O)NC2CCN(CCc3ccccc3)CC2)O1
| -13.32 |
SCB-78604089
|
O=C(NC1CCN(CCc2ccccc2)CC1)[C@H]1CCCO1
| 316.215078 | 2.3772 | 41.57 |
ZINC000091187098
|
CC1(NC(=O)Nc2ccnn2Cc2ccccn2)CCCCC1
| -27.65 |
SCB-61391406
|
O=C(Nc1ccnn1Cc1ccccn1)NC1CCCCC1
| 313.19026 | 3.1707 | 71.84 |
ZINC000286849088
|
CC(=O)OCCCS(=O)(=O)NCCN1C(=O)Cc2ccccc21
| -32.38 |
SCB-34103592
|
O=C1Cc2ccccc2N1
| 340.109293 | 0.4483 | 92.78 |
ZINC000183239550
|
Cn1ccnc1[C@@H](NCCCC1CCCC1)C1CC1
| -37.74 |
SCB-69397745
|
c1c[nH]c([C@@H](NCCCC2CCCC2)C2CC2)n1
| 261.220498 | 3.4312 | 29.85 |
ZINC000183239552
|
Cc1nn(CC(=O)NCC2(CO)CCC2)c(C)c1Cl
| -27.4 |
SCB-11431160
|
O=C(Cn1cccn1)NCC1CCC1
| 285.124405 | 1.43214 | 67.15 |
ZINC000263206000
|
NC(=O)c1cccc(OCCC(=O)N2CCCC[C@H]2CCC(=O)O)c1
| -61.11 |
SCB-10590513
|
O=C(CCOc1ccccc1)N1CCCCC1
| 348.168522 | 1.8003 | 109.93 |
ZINC000183239557
|
C/C=C/C=C/C(=O)N[C@@H]1CCN(C2CC2)[C@@H]1c1cccc(OC)c1
| -24.22 |
SCB-10135237
|
c1ccc([C@@H]2CCCN2C2CC2)cc1
| 326.199428 | 3.2215 | 41.57 |
ZINC000263206008
|
NC(=O)c1cccc(OCCC(=O)N2CCCC[C@@H]2CCC(=O)O)c1
| -34 |
SCB-92506584
|
O=C(CCOc1ccccc1)N1CCCCC1
| 348.168522 | 1.8003 | 109.93 |
ZINC000364795927
|
COc1cccc(C2=CCN(C(=O)c3cn4ccnc4s3)C2)c1
| -41.54 |
SCB-10102596
|
O=C(c1cn2ccnc2s1)N1CC=C(c2ccccc2)C1
| 325.088498 | 2.9438 | 46.84 |
ZINC000364833303
|
Cc1csc(NC(=O)C(=O)N2CCCCC[C@@H]2c2noc(C)n2)n1
| -26.15 |
SCB-88665063
|
O=C(Nc1nccs1)C(=O)N1CCCCC[C@@H]1c1ncon1
| 349.12086 | 2.22534 | 101.22 |
ZINC000364833300
|
CCn1nccc1C1CCN(CC(=O)N(C)C2CCCCC2)CC1
| -33.58 |
SCB-99846265
|
O=C(CN1CCC(c2ccn[nH]2)CC1)NC1CCCCC1
| 332.257612 | 2.8735 | 41.37 |
ZINC000364833304
|
Cc1csc(NC(=O)C(=O)N2CCCCC[C@H]2c2noc(C)n2)n1
| -42.93 |
SCB-10634540
|
O=C(Nc1nccs1)C(=O)N1CCCCC[C@H]1c1ncon1
| 349.12086 | 2.22534 | 101.22 |
ZINC000446810959
|
O=C(NC[C@@H](O)CO)C(=O)Nc1cccc(OCCF)c1
| -39.2 |
SCB-14461912
|
c1ccccc1
| 300.11215 | -0.5572 | 107.89 |
ZINC000446810958
|
O=C(NC[C@H](O)CO)C(=O)Nc1cccc(OCCF)c1
| -44.65 |
SCB-86259566
|
c1ccccc1
| 300.11215 | -0.5572 | 107.89 |
ZINC000364795929
|
COc1ccccc1OCC(=O)N1CCC[C@]2(CNC(=O)O2)C1
| -39.19 |
SCB-74101913
|
O=C1NC[C@]2(CCCN(C(=O)COc3ccccc3)C2)O1
| 320.137222 | 1.175 | 77.1 |
ZINC000364795928
|
COCC(=O)NC1(C(F)(F)F)CCN(C)CC1
| -19.68 |
SCB-87277172
|
C1CCNCC1
| 254.124212 | 0.7757 | 41.57 |
ZINC000528025347
|
C[C@@H](NCC1COC1)c1cc2c(s1)CCCC2
| -12.22 |
SCB-93685852
|
c1c(CNCC2COC2)sc2c1CCCC2
| 251.134385 | 2.9239 | 21.26 |
ZINC000528025345
|
C[C@H](NCC1COC1)c1cc2c(s1)CCCC2
| -12.56 |
SCB-94326685
|
c1c(CNCC2COC2)sc2c1CCCC2
| 251.134385 | 2.9239 | 21.26 |
ZINC000528025341
|
CC(C)Oc1ncccc1NC(=O)c1cnn(C2CC2)c1
| -33.86 |
SCB-49165443
|
O=C(Nc1cccnc1)c1cnn(C2CC2)c1
| 286.142976 | 2.6525 | 69.04 |
ZINC000528025349
|
C[C@@H](NCC1COC1)[C@@H](c1ccccc1)N1CCOCC1
| -11.62 |
SCB-64781941
|
c1ccc([C@H](CNCC2COC2)N2CCOCC2)cc1
| 290.199428 | 1.6844 | 33.73 |
ZINC000302691655
|
CC(C)OCCN1CCN(c2ccnc3c(F)cccc23)CC1
| -26.13 |
SCB-32212484
|
c1ccc2c(N3CCNCC3)ccnc2c1
| 317.190341 | 2.9209 | 28.6 |
ZINC000565472461
|
O=C(C[C@H]1CCOC1)Nc1ccc(F)c(N2C(=O)CCC2=O)c1
| -32.42 |
SCB-11423592
|
O=C(C[C@H]1CCOC1)Nc1cccc(N2C(=O)CCC2=O)c1
| 320.117235 | 1.8442 | 75.71 |
ZINC000286849082
|
O=C1C[C@@H](NS(=O)(=O)CCCCF)CN1c1ccccc1
| -29.61 |
SCB-75097809
|
O=C1CCCN1c1ccccc1
| 314.110042 | 1.461 | 66.48 |
ZINC000572461127
|
CC(C)n1cnnc1CN(C)Cc1c[nH]nc1-c1ccsc1
| -41.01 |
SCB-80295703
|
c1nnc(CNCc2c[nH]nc2-c2ccsc2)[nH]1
| 316.147016 | 2.9426 | 62.63 |
ZINC000572461124
|
C[C@@H](C(=O)N[C@H]1Cc2cccc(O)c2C1)N1C(=O)CCC1=O
| -34.66 |
SCB-32241124
|
O=C(CN1C(=O)CCC1=O)NC1Cc2ccccc2C1
| 302.126657 | 0.5131 | 86.71 |
ZINC000572461122
|
C[C@H](C(=O)N[C@H]1Cc2cccc(O)c2C1)N1C(=O)CCC1=O
| -36.35 |
SCB-95904381
|
O=C(CN1C(=O)CCC1=O)NC1Cc2ccccc2C1
| 302.126657 | 0.5131 | 86.71 |
ZINC000572461123
|
C[C@H](C(=O)N[C@@H]1Cc2cccc(O)c2C1)N1C(=O)CCC1=O
| -34.3 |
SCB-57880688
|
O=C(CN1C(=O)CCC1=O)NC1Cc2ccccc2C1
| 302.126657 | 0.5131 | 86.71 |
ZINC000398278179
|
COc1cc(CC(=O)N[C@@]2(C)CC=CCC2)ccc1O
| -30.63 |
SCB-47249716
|
O=C(Cc1ccccc1)NC1CC=CCC1
| 275.152144 | 2.5583 | 58.56 |
ZINC000572461121
|
C[C@@H](C(=O)N[C@@H]1Cc2cccc(O)c2C1)N1C(=O)CCC1=O
| -31.06 |
SCB-92933812
|
O=C(CN1C(=O)CCC1=O)NC1Cc2ccccc2C1
| 302.126657 | 0.5131 | 86.71 |
ZINC000174022631
|
COc1ccc(NC(=O)[C@@H](C)c2cccnc2)c([N+](=O)[O-])c1
| -38.36 |
SCB-29353786
|
O=C(Cc1cccnc1)Nc1ccccc1
| 301.106256 | 2.7406 | 94.36 |
ZINC000174022630
|
COc1ccc(F)cc1[C@H](C)NC(=O)[C@@H]1CN(C)CCO1
| -26.73 |
SCB-35719172
|
O=C(NCc1ccccc1)[C@@H]1CNCCO1
| 296.153621 | 1.3421 | 50.8 |
ZINC000182402546
|
COc1ccc([C@@H](CCO)NCC(=O)N[C@H](C)c2ccccc2)cc1
| -26.44 |
SCB-39768358
|
O=C(CNCc1ccccc1)NCc1ccccc1
| 342.194343 | 2.5857 | 70.59 |
ZINC000182402544
|
CCN(CC)c1ccc(C(=O)N(C)C2(C(N)=O)CCCC2)cc1
| -25.85 |
SCB-92615986
|
O=C(NC1CCCC1)c1ccccc1
| 317.210327 | 2.4029 | 66.64 |
ZINC000182402545
|
CC[C@H](NCc1cccc(CN2CCCC2=O)c1)c1nccn1C
| -36.99 |
SCB-88994568
|
O=C1CCCN1Cc1cccc(CNCc2ncc[nH]2)c1
| 326.210661 | 2.7834 | 50.16 |
ZINC000058006565
|
CN(C)C1(CNCc2ccccc2Cl)CCCC1
| -17.78 |
SCB-92972639
|
c1ccc(CNCC2CCCC2)cc1
| 266.154976 | 3.304 | 15.27 |
ZINC000182402541
|
CCCN(CCO)CCCc1ccccc1OC
| -18.08 |
SCB-24601251
|
c1ccccc1
| 251.188529 | 2.3321 | 32.7 |
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