smiles
stringlengths 11
100
| zinc_id
int64 7
2.36B
|
|---|---|
CNc1nc(C)cc(C(=O)N2C[C@H](O)[C@@H](N(C)C)C2)n1
| 552,158,401
|
CO[C@@H]1CN(c2nc(N)nc3c2cnn3C)C[C@H]1O
| 565,226,395
|
O=S(=O)(NCCNc1cnccn1)C1COC1
| 330,204,574
|
NC(=O)CNc1cc([C@H]2CCOC2)nc(N2CC(O)C2)n1
| 426,615,483
|
NC(=O)CNc1cc([C@@H]2CCOC2)nc(N2CC(O)C2)n1
| 426,615,479
|
Cn1ccnc(NCCN2CCCS2(=O)=O)c1=O
| 329,749,223
|
Cc1onc(N)c1S(=O)(=O)N[C@H]1[C@@H]2CNC[C@@H]21
| 420,425,988
|
Cn1ccc(NC(=O)CNS(=O)(=O)C2CC2)n1
| 328,750,925
|
CNc1ncc(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2O)cn1
| 585,286,014
|
CO[C@@H]1COC[C@@H](N(C)CC(=O)Nc2ccn(C)n2)[C@@H]1O
| 585,287,972
|
CC(=O)N[C@@H](C)C(=O)NCCNc1cnccn1
| 341,927,556
|
Cc1onc(N)c1S(=O)(=O)N1CCOC[C@H]1C(=O)O
| 564,921,306
|
Cn1cc(S(=O)(=O)NCC(=O)Nc2cc[nH]n2)cn1
| 338,677,101
|
Cc1cc(NC(=O)NCCS(N)(=O)=O)nnc1C
| 343,332,402
|
O=C(NCCNc1cnccn1)C(=O)NCC(F)F
| 444,020,658
|
CNC(=O)CCNC(=O)Nc1ccn(CC(=O)N(C)C)n1
| 586,783,951
|
NS(=O)(=O)c1ccc(NCCN2C(=O)CCC2=O)nc1
| 339,176,777
|
Cn1cc(-c2ccc(NC(=O)NC[C@H](O)CO)nn2)cn1
| 434,070,954
|
CCNC(=O)CN1CCN(CC(=O)Nc2ccon2)CC1
| 641,959,700
|
CNS(=O)(=O)CCNC(=O)Nc1cccnn1
| 439,665,331
|
C[C@@H](C(N)=O)N1CCN(c2nc(N)ns2)CC1
| 408,184,715
|
COC(=O)Cn1ccc(NC(=O)[C@@H]2COCCO2)n1
| 330,489,203
|
CCOC(=O)Cn1cnc(NC(=O)NCCCO)n1
| 425,725,558
|
CCOCCOC[C@@H](O)CN=c1nc2[nH][nH]cc-2c(N)n1
| 358,034,125
|
COC(=O)Cn1ccc(NC(=O)N[C@@H]2CNC(=O)C2)n1
| 429,741,143
|
CCOC(=O)Cn1ccc(NC(=O)[C@@H]2CNCCO2)n1
| 594,453,818
|
CNC(=O)N[C@@H]1CCN(Cc2nc(N)nc(N(C)C)n2)C1
| 342,372,196
|
CCN1CC[C@@H](NC(=O)Nc2ncn(C)n2)C1=O
| 640,154,102
|
COCCn1ccc(NC(=O)CN(C)S(C)(=O)=O)n1
| 330,399,203
|
CC(C)C(=O)N[C@@H](CO)C(=O)NCCNc1cnccn1
| 362,615,170
|
CC(C)[C@@H](CN)C(=O)Nc1ccn(CC(N)=O)n1
| 433,112,426
|
CC(C)c1nc(N[C@H](CO)C(N)=O)nc(N(C)C)n1
| 343,261,059
|
CS(=O)(=O)N1CCC(Nc2ccc(C(N)=O)nn2)CC1
| 400,206,268
|
CC[C@@H](C)n1nc(NC(=O)C(=O)NC[C@@H](O)CO)cc1C
| 446,814,978
|
COCCn1ccc(NC(=O)N[C@@H](C)C(N)=O)n1
| 586,784,179
|
COC(=O)c1cnc(NCCC(=O)NC(N)=O)nc1
| 342,556,405
|
CNC(=O)CN1CCN(C(=O)c2ccc(N)nc2)CC1
| 638,274,159
|
CNc1ccc(C(=O)N2CCO[C@H](C(N)=O)C2)cn1
| 346,286,656
|
CNC(=O)Cn1nc(N[C@H](C)C(=O)NC(=O)NC)cc1C
| 342,450,043
|
C[C@@H](CO)NC(=O)Nc1ccn(CC(=O)N(C)C)n1
| 586,783,778
|
CCOC(=O)Cn1cnc(NC(=O)NCCC(=O)NC)n1
| 425,725,499
|
COC(=O)Cn1ccc(NC(=O)N[C@H]2CNC(=O)C2)n1
| 429,740,918
|
COC[C@@H](C)n1ccc(NC(=O)CN2CCNCC2=O)n1
| 580,072,134
|
CNc1ccc(NC(=O)CN2CCNCC2=O)cn1
| 449,560,190
|
COc1cncc(NC(=O)C(=O)NCCN2CCC2)n1
| 582,425,382
|
COC[C@@H](O)CNc1ccc(S(N)(=O)=O)cn1
| 342,418,064
|
COC(=O)Cn1ccc(NC(=O)C[C@H]2CNCCO2)n1
| 429,947,982
|
CNc1ccc(NC(=O)C(=O)N2CCN(C)C(=O)C2)cn1
| 574,460,772
|
Cc1cc(NC(=O)CN2C(=O)C(=O)N(C)C2=O)nn1C
| 439,593,159
|
CN(C)C(=O)Cn1ccc(NC(=O)C(=O)N2CCCC2)n1
| 444,503,521
|
COCc1ncc(C(=O)NCC(=O)OC)c(N)n1
| 349,966,898
|
COC(=O)c1ccc(NC[C@H](O)Cn2ccnn2)nn1
| 596,271,218
|
CC[C@@H](C)n1nc(NC(=O)C(=O)NC(CO)CO)cc1C
| 343,648,741
|
CC(C)(O)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1
| 427,834,541
|
Cc1cc(NC(=O)C(=O)N2CCN(C[C@@H](C)O)CC2)no1
| 444,391,191
|
C[C@@H](C[S@@](C)=O)NC(=O)c1nc(N)nc(N(C)C)n1
| 553,222,943
|
COCCn1ccc(NC(=O)C(=O)N(C)CCN(C)C)n1
| 342,043,258
|
Cn1ccc(NC(=O)NC[C@H]2CC[C@@H](C(N)=O)O2)n1
| 347,808,803
|
Cn1cnc(CCNC(=O)NCCNc2cnccn2)n1
| 446,017,313
|
C[C@@H](CNc1nccn2nnnc12)S(C)(=O)=O
| 549,125,923
|
CCNC(=O)CN(CC)C(=O)c1nc(N)nc(N(C)C)n1
| 553,264,481
|
COC(=O)[C@@H]1CN(C(=O)C(=O)Nc2ccon2)C[C@@H](C)O1
| 338,873,356
|
Cc1cnc(N[C@@H]2CNC(=O)C2)nc1N[C@H]1CNC(=O)C1
| 362,650,012
|
NC(=O)Cn1ccc(NC(=O)[C@H]2CNCCC2(F)F)n1
| 644,051,211
|
Cn1cnc(NC(=O)C(=O)N2CCN(CC3CC3)CC2)n1
| 339,936,575
|
CCNC(=O)CC(=O)Nc1ccn(CC(=O)OC)n1
| 357,436,578
|
CN(C)c1nc(N)nc(C(=O)NC[C@@]2(O)CCSC2)n1
| 568,146,516
|
COCCn1ccc(NC(=O)CNC(=O)[C@H]2CCCN2)n1
| 351,535,497
|
COC(=O)Cn1ccc(NC(=O)N[C@H]2CCNC2)n1
| 568,770,383
|
COC(=O)C[C@@H](O)CNC(=O)Nc1cccnn1
| 599,749,911
|
CC(=O)NC1CN(C(=O)C(=O)Nc2noc(C)c2C)C1
| 340,357,301
|
COC(=O)Cn1ccc(NC(=O)N[C@H]2CCN(C)C2=O)n1
| 352,575,829
|
CN1C(=O)C[C@H](Nc2nc(O)c3cnn(C)c3n2)C1=O
| 356,122,145
|
O=S(=O)(NCCNc1cnccn1)NC1CC1
| 547,473,526
|
COC(=O)[C@@H](O)CNCCC(=O)Nc1cc(C)on1
| 575,401,295
|
CNC(=O)[C@H](C)NC(=O)Nc1ccn(CC(=O)OC)n1
| 432,951,606
|
COC(=O)Cn1ccc(NC(=O)NCC(=O)N(C)C)n1
| 438,355,960
|
CNc1nccc(C(=O)NC(C)(CO)CO)c1[N+](=O)[O-]
| 568,207,183
|
CN(C)C(=O)N1CCN(C(=O)C(=O)Nc2ccon2)CC1
| 576,266,249
|
COC(=O)[C@@H]1C[C@@H](O)CN(CC(=O)Nc2ccon2)C1
| 592,210,302
|
COC(=O)[C@H](CO)NCCC(=O)Nc1cc(C)on1
| 577,610,640
|
CN(C)C(=O)Cn1ccc(NC(=O)[C@H]2CNCCOC2)n1
| 643,673,170
|
Cc1conc1NC(=O)C(=O)N1CCNC(=O)[C@@H]1C
| 439,195,593
|
Cn1ncc2c(O)nc(NC[C@@H]3CN4CCN3CC4)nc21
| 446,883,574
|
COCCN1CCC[C@H](NC(=O)Cn2cnc(N)n2)C1
| 399,454,727
|
CNC(=O)[C@@H](C)NC(=O)c1cnc(COC)nc1N
| 557,461,904
|
CNC(=O)CNC(=O)Nc1ccn(CCOC)n1
| 586,784,234
|
Cn1ccc(NCCNC(=O)CCN2C(=O)CCC2=O)n1
| 556,905,827
|
COCCN(C)CCCNC(=O)C(=O)Nc1ccn(C)n1
| 347,674,162
|
CC(C)n1ccc(NC(=O)C(=O)N(C)C[C@@H](O)CO)n1
| 361,945,845
|
CCN1CCN(C(=O)C(=O)Nc2ccn(C)n2)[C@@H](C)C1=O
| 441,027,706
|
CNC(=O)CNC(=O)Nc1ccn(CCN(C)C)n1
| 438,694,252
|
Cc1nc(NC(=O)N2CCN(C)C(=O)C2)nn1C
| 568,000,596
|
CCOC(=O)Cn1ccc(NC(=O)N[C@@H]2CNC(=O)C2)n1
| 594,183,545
|
NS(=O)(=O)c1ccc(NCCc2nc[nH]n2)nc1
| 342,639,685
|
Cc1nc(N)nc(C)c1C(=O)N[C@H]1CC(=O)N(C)C1=O
| 565,207,083
|
CN(C)C(=O)Cn1ccc(NC(=O)N2CCOCCN2)n1
| 639,621,271
|
COC(=O)[C@@](C)(CO)NCC(=O)Nc1ccon1
| 595,525,681
|
C[C@@]1(CO)C[C@H](O)CN1CC(=O)Nc1ccon1
| 639,852,540
|
C[C@@H](CO)N1CCCN(C(=O)C(=O)Nc2ccon2)CC1
| 348,228,301
|
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