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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