smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C(O)C1(n2ccnc2)CC([C@H]2CCOC2)C1 | 1,945,957,083 | [O][=C][Branch1][C][O][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][C][Ring1][=C] |
OC[C@@H](N[C@H]1CCOc2ccccc21)C1CC1 | 1,945,341,122 | [O][C][C@@H1][Branch1][S][N][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
CC[C@@H]1NCN([C@H]2CC[C@H](N(C)C)CC2)C1=O | 2,008,551,433 | [C][C][C@@H1][N][C][N][Branch1][S][C@H1][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][=Branch2][C][Ring1][=C][=O] |
C[C@@H](CCc1ccc(I)cc1)NC(=O)NC1COC(C)(C)OC1 | 1,681,446,817 | [C][C@@H1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2] |
Cc1ccccc1OC[C@H](O)CNCc1ccc(N2CCC(C(N)=O)CC2)cc1 | 905,480,564 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][C][O][C][N][C][C][=C][C][=C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][Ring1][#C] |
C#CCCC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C(=O)NCC(C)C | 1,796,920,080 | [C][#C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C] |
Cc1cc(CNCCCCCN(C)C)ncn1 | 2,250,849,378 | [C][C][=C][C][Branch1][=N][C][N][C][C][C][C][C][N][Branch1][C][C][C][=N][C][=N][Ring1][S] |
NC(=O)CN[C@]1(CO)CCCN(C(=O)c2cc(Cl)no2)C1 | 1,421,989,077 | [N][C][=Branch1][C][=O][C][N][C@][Branch1][Ring1][C][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][O][Ring1][=Branch1][C][Ring1][S] |
O=C(CCOc1cccc(Cl)c1)NCC1(CF)CCOCC1 | 568,479,696 | [O][=C][Branch1][#C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][Branch1][Ring1][C][F][C][C][O][C][C][Ring1][Branch2] |
CN(Cc1ccccc1O)c1nnc(COc2ccccc2F)n1C[C@H]1CCCCO1 | 812,440,986 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][N][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][=C][C][C@H1][C][C][C][C][O][Ring1][=Branch1] |
O=C(Nc1cc(N2CCCS2(=O)=O)ccc1F)N1CCC[C@@H](N2CCNC2=O)C1 | 680,965,331 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][C][=C][Ring1][=N][F][N][C][C][C][C@@H1][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][Ring1][N] |
Cc1ccc2[nH]c(C(=O)NCCCNC(=O)[C@@H]3C[C@@H]4C[C@@H]4C3)cc2c1 | 1,720,320,240 | [C][C][=C][C][=C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] |
COCCCN[C@H]1C[C@@H](CNC(=O)C2(c3ccccc3F)CCC2)C1 | 1,691,472,696 | [C][O][C][C][C][N][C@H1][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][O][C][Ring2][Ring1][Ring1] |
C[C@@H](C(=O)NCc1nn[nH]c1C1CC1)C1CC1 | 2,300,095,489 | [C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][=N][NH1][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
C[C@@H](CNCc1ccco1)n1cncn1 | 53,500,660 | [C][C@@H1][Branch1][O][C][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=N][C][=N][Ring1][Branch1] |
C[C@@H](CNC(=O)OC(C)(C)C)C[C@@H](N)c1ncnc2ncccc12 | 2,012,145,970 | [C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][N][C][=N][C][=N][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
Cc1oc(-c2ccco2)nc1CN[C@@H](C)CN(C)C(=O)[C@@H]1CC12CC2 | 1,423,143,599 | [C][C][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
Cc1c(CNC(C)C)ccn1CC[S@](C)=O | 400,535,362 | [C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][C][C][C][=C][N][Ring1][#Branch2][C][C][S@][Branch1][C][C][=O] |
Cc1nocc1C(=O)N[C@@H]1CC[C@@H](CNCCCC2CCOCC2)C1 | 1,284,212,843 | [C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch1][=C][C][N][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][S] |
CC(C)OCCCC(=O)c1cc(N)n(C)n1 | 1,991,170,993 | [C][C][Branch1][C][C][O][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][N][N][Branch1][C][C][N][=Ring1][#Branch1] |
COC[C@@](C)(N)CN(C)CC12CCC(CC1)C2 | 1,995,978,149 | [C][O][C][C@@][Branch1][C][C][Branch1][C][N][C][N][Branch1][C][C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1] |
CCCNC(=O)CCOCCNC1CCC1 | 1,981,805,290 | [C][C][C][N][C][=Branch1][C][=O][C][C][O][C][C][N][C][C][C][C][Ring1][Ring2] |
C[C@@H](NCCN1CC=CC1)[C@@H]1C[C@H]2CC[C@H]1O2 | 392,757,880 | [C][C@@H1][Branch1][O][N][C][C][N][C][C][=C][C][Ring1][Branch1][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CC(C)OCCNc1ncc(F)cc1N | 401,202,528 | [C][C][Branch1][C][C][O][C][C][N][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N] |
COc1ccccc1CN(C)C(=O)CN1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1 | 1,115,847,970 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][C][Ring1][P] |
CCCN[C@@H](Cc1ccncc1Br)[C@@]1(NC(=O)OC(C)(C)C)CCOC1 | 703,019,355 | [C][C][C][N][C@@H1][Branch1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][Br][C@@][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][C][Ring1][=N] |
C[C@H]1C[C@H](C)C1N(C)C1[C@H]2CC[C@H]1CNC2 | 1,901,164,602 | [C][C@H1][C][C@H1][Branch1][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][C@H1][C][C][C@H1][Ring1][Branch1][C][N][C][Ring1][#Branch1] |
CCCn1c(=C(C#N)C(=O)Nc2ccc3c(c2)OCCO3)sc(=Cc2cccc(F)c2)c1=O | 489,096,325 | [C][C][C][N][C][=Branch2][Ring1][O][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][S][C][=Branch1][=N][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][=N][=O] |
COC(=O)c1cccnc1CN[C@@H]1CCCN(Cc2ccccc2)C1 | 380,664,555 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
C=C=CCCC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)c2ccccc21 | 2,010,976,812 | [C][=C][=C][C][C][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] |
CC(C)(C)OC(=O)N1CC2(CC[C@]2(O)c2cnc3scnc3c2)C1 | 2,010,639,854 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][C][C][C@][Ring1][Ring2][Branch1][C][O][C][=C][N][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring1][P] |
CCO[C@H](CNCCOC)[C@H]1C[C@H]2CC[C@H]1O2 | 2,002,738,476 | [C][C][O][C@H1][Branch1][#Branch1][C][N][C][C][O][C][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CC/C=C(/C)C(=O)NC[C@@H]1CCN1C(=O)c1ccc2scnc2c1 | 1,721,995,283 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] |
COc1cccc2c1CCN(c1nnc([C@@H]3CCS(=O)(=O)C3)n1C[C@H]1CCOC1)C2 | 461,572,766 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][#C][C][=N][N][=C][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C@H1][C][C][O][C][Ring1][Branch1][C][Ring2][Ring1][Branch2] |
CCN(CC)[S@@](=N)(=O)N(C)C[C@H]1CCCO1 | 1,939,250,669 | [C][C][N][Branch1][Ring1][C][C][S@@][=Branch1][C][=N][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][C][O][Ring1][Branch1] |
C[C@@H]1CCC[C@@]1(O)CN[C@H]1C[C@H]2CN[C@@H](C2)C1 | 709,495,497 | [C][C@@H1][C][C][C][C@@][Ring1][Branch1][Branch1][C][O][C][N][C@H1][C][C@H1][C][N][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2] |
Cc1ccc(NC(=O)C(=O)N[C@@H](CO)CC(C)(C)C)cc1S(=O)(=O)NC(C)(C)C | 533,324,309 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccnc(CNCC2CCN(C(=O)C#CC3CC3)CC2)n1 | 997,765,026 | [C][C][=C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][C][Ring1][=N][=N][Ring2][Ring1][=Branch1] |
C=CCN[C@H]1C[C@H]2CC[C@H]1N(C(=O)c1c(C)nn(C)c1OC)C2 | 1,079,053,416 | [C][=C][C][N][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][O][C][C][Ring1][P] |
CC(C)c1nnc(CNCCCN(C)C(=O)[C@@H]2CCC[C@@H](C)C2)o1 | 1,569,234,808 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][O][Ring2][Ring1][Branch1] |
C[C@@H](NCc1c(F)cc(Br)cc1F)[C@H]1C[C@H]2CC[C@H]1C2 | 1,971,117,916 | [C][C@@H1][Branch2][Ring1][C][N][C][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
C[C@H]([C@@H](O)C[C@H]1CC12CCCC2)N1CC(N)C1 | 2,014,699,885 | [C][C@H1][Branch1][P][C@@H1][Branch1][C][O][C][C@H1][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1][N][C][C][Branch1][C][N][C][Ring1][Branch1] |
CCN(CC)[C@H](C)Cn1c([C@H]2CCCCO2)nnc1N1CCc2c(ccnc2N(C)C)C1 | 1,295,377,351 | [C][C][N][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][N][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][=C][Branch1][N][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][Ring1][=N] |
CC(C)[C@@H]1C[C@@H]1CN=c1[nH]c(Cl)nc(=N)[nH]1 | 1,992,966,098 | [C][C][Branch1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][N][=C][NH1][C][Branch1][C][Cl][=N][C][=Branch1][C][=N][NH1][Ring1][Branch2] |
Cn1ccc(CCNc2cnccc2C(=O)O)n1 | 227,239,685 | [C][N][C][=C][C][Branch1][P][C][C][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][P] |
Cc1ccc(C)c(NNC(=O)[C@]2(C)Oc3ccccc3NC2=O)c1 | 1,636,783,262 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][N][C][=Branch1][C][=O][C@][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][=C][Ring2][Ring1][#Branch1] |
Cc1nc(S(=O)(=O)N2CCC(C(=O)O[C@H](C(N)=O)c3ccc(F)cc3)CC2)cn1C | 110,263,813 | [C][C][=N][C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=C][N][Ring2][Ring1][N][C] |
CCO[C@]1(c2nnc(N(C)Cc3c(C)nn(C)c3C)n2CCC2(F)CCC2)CCOC1 | 1,296,532,578 | [C][C][O][C@][Branch2][Ring2][=Branch2][C][=N][N][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][N][Ring1][S][C][C][C][Branch1][C][F][C][C][C][Ring1][Branch1][C][C][O][C][Ring2][Ring1][N] |
COc1c(S)ncnc1-c1nncs1 | 1,928,262,377 | [C][O][C][=C][Branch1][C][S][N][=C][N][=C][Ring1][#Branch1][C][=N][N][=C][S][Ring1][Branch1] |
CN([C@H]1CC[C@H](O)CC1)[C@H]1C[C@@H]2CC[C@H](C1)N2 | 1,997,584,819 | [C][N][Branch1][N][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][C@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1] |
CN[C@@](C)(CO)CCOC1CCC(C)CC1 | 82,900,411 | [C][N][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][C][O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] |
CC(C)n1cncc1[C@@H](CN)NC1CC1 | 85,188,636 | [C][C][Branch1][C][C][N][C][=N][C][=C][Ring1][Branch1][C@@H1][Branch1][Ring1][C][N][N][C][C][C][Ring1][Ring1] |
N[C@H](Cc1cccc(Br)c1)CN1CC(C(F)(F)F)C1 | 2,229,161,754 | [N][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][N][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][Branch2] |
CCOC(Cc1cncc(OC)n1)OCC | 1,952,066,140 | [C][C][O][C][Branch1][=C][C][C][=C][N][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][O][C][C] |
C[C@@H]1CC(=O)CCN1C(=O)[C@@H]1[C@H]2CC[C@H]21 | 1,961,546,044 | [C][C@@H1][C][C][=Branch1][C][=O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C@H1][Ring1][Ring2][Ring1][Branch1] |
O=C(Cn1cnnc1O)NC[C@H]1CC[C@H](NC(=O)C(F)F)C1 | 1,451,728,903 | [O][=C][Branch1][#Branch2][C][N][C][=N][N][=C][Ring1][Branch1][O][N][C][C@H1][C][C][C@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][F][F][C][Ring1][O] |
O=C(O)c1ncncc1O[C@@H]1CC[C@H]2C[C@H]2C1 | 2,251,326,487 | [O][=C][Branch1][C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][O][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1] |
O=C(c1cnc2cnccc2c1)N1CCO[C@@H](c2ccccc2F)C1 | 336,942,787 | [O][=C][Branch1][#C][C][=C][N][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][O][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N] |
CCC(C)(C)C[C@@H](CN)N1CCO[C@@H](CF)C1 | 2,004,606,944 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][C][N][N][C][C][O][C@@H1][Branch1][Ring1][C][F][C][Ring1][Branch2] |
C#C[C@H](CC)NC(=O)CN1C(=O)Cn2c(cc3ccccc32)C1=O | 491,662,179 | [C][#C][C@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C][=O] |
CCn1ccnc1C[C@@H](NC)[C@]1(O)CC[C@@H]2C[C@@H]21 | 2,308,234,022 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][C@@H1][Branch1][Ring1][N][C][C@][Branch1][C][O][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1] |
CCC(C)(C)OC1CN(C(=O)[C@]2(C)CC(c3ccccc3)=NO2)C1 | 1,363,268,683 | [C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C] |
CCC[C@H](CNC(=O)c1cccnc1)N(C)C | 1,997,759,249 | [C][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C] |
Cn1ccnc1[C@H](O)[C@@]12C=C[C@@H](CC1)C2 | 1,961,113,862 | [C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Branch1][C][O][C@@][C][=C][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1] |
Cc1nc(N2CC[C@H](C(=N)NO)C2)ccc1F | 2,216,919,904 | [C][C][=N][C][Branch1][S][N][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=N][N][O][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][F] |
Cc1cc(NC(=O)CN2CCN(c3nnc(C)n3C[C@@](C)(O)c3ccco3)CC2)no1 | 1,542,234,578 | [C][C][=C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][Branch1][=N][O][Ring2][Ring1][=C] |
CCn1ccc([C@@H](N)[C@@]2(O)C[C@@H]3C[C@H]2[C@H]2C[C@@H]32)n1 | 2,313,041,240 | [C][C][N][C][=C][C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][N][C@@][Branch1][C][O][C][C@@H1][C][C@H1][Ring1][=Branch1][C@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][=N][Ring1][S] |
CCCN1CC[C@H](N(C)S(=O)(=O)C[C@H](N)C(=O)OC)C1 | 2,286,016,502 | [C][C][C][N][C][C][C@H1][Branch2][Ring1][#Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][Ring1][P] |
O=C(CN1C(=O)N[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O)NCCC1=CCCCC1 | 22,909,615 | [O][=C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][N][C@@][Branch2][Ring1][#Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][=N][C][Ring2][Ring1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] |
CC(C)n1cnc([C@H](O)c2ccc(CN)nc2)c1 | 2,036,824,293 | [C][C][Branch1][C][C][N][C][=N][C][Branch1][P][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][C][N][N][=C][Ring1][Branch2][=C][Ring1][#C] |
C[C@H](OC(C)(C)C)C(=O)N[C@H]1C[C@@H](CN)C1 | 1,989,528,302 | [C][C@H1][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][=Branch1] |
O=C(NCCc1cc(F)cc2c1OCOC2)C(=O)NCc1nccn1CC(F)(F)F | 551,474,505 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F] |
CCCc1n[nH]cc1C(=O)N(C)C[C@H](C)NC(=O)C[C@H]1C=CCCC1 | 1,510,648,041 | [C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][C][Ring1][=Branch1] |
CC(=O)CCc1ccc(OCCC(=O)NC2CCN(C(=O)CC(F)(F)F)CC2)cc1 | 588,867,848 | [C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][S][O][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch2] |
CC[C@H](C)C[C@H](O)CN1CC[C@]2(CCOC2)C1 | 2,026,411,575 | [C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C][C][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2] |
O[C@]1(C[C@H]2CCCOC2)CCN2CCCC[C@@H]21 | 689,441,866 | [O][C@][Branch1][#Branch2][C][C@H1][C][C][C][O][C][Ring1][=Branch1][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][S] |
CCCN(CCNC(=O)C1(C(F)F)CCC1)C(=O)C[C@@H]1C[C@@H]1C | 1,497,325,610 | [C][C][C][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][C@@H1][C][C@@H1][Ring1][Ring1][C] |
C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C[C@H](O)C[C@H]1C=CCCCC1 | 2,013,075,051 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C@H1][C][=C][C][C][C][C][Ring1][#Branch1] |
O=C(Cc1cnccn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3C[C@H]3c3ccc(F)cc3)C[C@@H]21 | 1,784,242,353 | [O][=C][Branch1][#Branch2][C][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][Branch1] |
Cc1ccc(CN2CC[C@@H](NC(=O)c3cc4c(cc3Br)NC(=O)CO4)C2)cc1 | 1,558,021,157 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][N][C][=Branch1][C][=O][C][O][Ring1][#Branch2][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O] |
O=C(NCc1cc(C(F)F)on1)N1C[C@@H](CCNC(=O)C(F)(F)F)c2ccccc21 | 1,684,837,134 | [O][=C][Branch1][P][N][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][O][N][=Ring1][Branch2][N][C][C@@H1][Branch1][S][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] |
CC(C)c1ncncc1C(=O)N1CCO[C@H](COc2ccccc2)C1 | 360,564,837 | [C][C][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |
CC[C@H](NC(=N)N[N+](=O)[O-])c1cccs1 | 238,274,806 | [C][C][C@H1][Branch1][N][N][C][=Branch1][C][=N][N][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][S][Ring1][Branch1] |
CC(C)=CC(=O)N[C@@H]1CCCN(C(=O)c2ocnc2C(F)F)[C@@H]1C | 1,488,251,400 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][O][C][=N][C][=Ring1][Branch1][C][Branch1][C][F][F][C@@H1][Ring1][S][C] |
C/C=C(/C)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)C(C)(C)c1cccnc1 | 1,757,793,515 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)N[C@@H](CO)c1cccnc1 | 1,299,579,760 | [O][=C][Branch2][Ring1][#C][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCCCCC(C)(C)C(=O)N[C@H]1[C@@H]2CN(C(=O)C[C@H](C)OC)C[C@@H]21 | 1,688,100,491 | [C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][O][C][C][C@@H1][Ring1][N][Ring1][=N] |
CC(=O)N[C@H](CNCCC(C)(C)C)C1CC1 | 1,569,290,677 | [C][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
CCC[C@@H](CN)[C@](C)(O)c1cnn(CC)c1 | 1,921,028,360 | [C][C][C][C@@H1][Branch1][Ring1][C][N][C@][Branch1][C][C][Branch1][C][O][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1] |
CC(C)(C)[C@H](CN)NC[C@@]1(C)CCOC1 | 1,929,996,581 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][Ring1][C][N][N][C][C@@][Branch1][C][C][C][C][O][C][Ring1][=Branch1] |
CO[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@H](NC(=O)CCC(F)F)CC1 | 1,499,860,224 | [C][O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F][C][C][Ring1][=C] |
CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1CNC(=O)N1CC[C@@H](O)CC12CCC2 | 1,684,950,418 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring2] |
C[C@H](CCNS(=O)(=O)c1ccc(Cl)cc1C#N)N(C)C | 594,818,691 | [C][C@H1][Branch2][Ring1][Branch2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][#N][N][Branch1][C][C][C] |
COc1ccc(NC(=O)CCCc2ccc3ccccc3c2)cc1Oc1ccc(C)nn1 | 539,417,431 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1] |
CC[C@H](SC)C(=O)N1CCC[C@@H](N2CCN(CC#N)CC2=O)C1 | 1,071,262,498 | [C][C][C@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#C][N][C][C][N][Branch1][Ring2][C][C][#N][C][C][Ring1][=Branch2][=O][C][Ring1][S] |
COC(=O)c1ccccc1CC1CCN(C(=O)[C@@H]2CO[C@@H](C)C2)CC1 | 341,526,925 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][O][C@@H1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] |
O=C(CCCC[C@H]1CCSS1)NS(=O)(=O)CCCC(F)(F)F | 766,675,572 | [O][=C][Branch1][N][C][C][C][C][C@H1][C][C][S][S][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][F] |
CC[C@@H](NCCN1C(=O)CCC1=O)c1cccc(Br)c1 | 89,686,195 | [C][C][C@@H1][Branch1][#C][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
CCN(OC)[C@@](CC)(C(=O)O)[C@H]1CCOC1 | 1,903,824,934 | [C][C][N][Branch1][Ring1][O][C][C@@][Branch1][Ring1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][O][C][Ring1][Branch1] |
CC(C)OCCCN1CCc2[nH]ncc2C1 | 120,024,390 | [C][C][Branch1][C][C][O][C][C][C][N][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] |