smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C#Cc1ccc(C(=O)N2C[C@H]3CC[C@H]2CN3C(=O)[C@@H](C)C#N)cn1 | 1,007,436,216 | [C][#C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][=N][Ring2][Ring1][=Branch1] |
Cc1cc(Br)ccc1O[C@H]1CC2(CC[C@@H]1O)OCCO2 | 402,423,754 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C@H1][C][C][Branch1][#Branch1][C][C][C@@H1][Ring1][=Branch1][O][O][C][C][O][Ring1][=Branch2] |
Cc1cc(CN2CC=C(CNC(=O)Cc3ccsc3)CC2)on1 | 1,284,880,630 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][S][O][N][=Ring2][Ring1][=Branch1] |
N=C1NC[C@H](c2ncoc2C2CCC2)N1C1CC1 | 2,050,349,597 | [N][=C][N][C][C@H1][Branch1][=C][C][N][=C][O][C][=Ring1][Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=C][C][C][C][Ring1][Ring1] |
CC[C@@H](CNC1(CN(C)C)COC1)C(C)C | 1,988,765,948 | [C][C][C@@H1][Branch1][P][C][N][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][O][C][Ring1][Branch2][C][Branch1][C][C][C] |
CCCN(CCNC(=O)[C@@H]1[C@H]2CCCC[C@H]21)C(=O)c1oc(C)nc1C | 1,455,786,979 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C] |
CC(C)C[C@H](C)C(=O)N1CC[C@H](C(=O)O)[C@@H]1C | 704,748,666 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][Branch2][C] |
Nc1ccc(CN2CC3(CCC(O)CC3)C2)c(Br)c1 | 2,124,673,136 | [N][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][Branch1][O][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Branch1][C][Br][=C][Ring2][Ring1][C] |
O=C(Nc1cc(Br)c(F)cc1F)c1ccc(C(=O)N2CCOCC2)cc1 | 1,522,559,876 | [O][=C][Branch1][P][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] |
O=C(NCCC1(O)CCC1)N1CCC(O)(COCCO)CC1 | 1,672,489,720 | [O][=C][Branch1][=N][N][C][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][N][C][C][C][Branch1][C][O][Branch1][=Branch1][C][O][C][C][O][C][C][Ring1][N] |
C[C@@H](Cc1ccco1)N[C@H]1CC(=O)N(Cc2c(F)cccc2F)C1 | 1,849,529,864 | [C][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][#C] |
COC[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(C(C)=O)CC2)c1)C(C)C | 800,901,095 | [C][O][C][C@H1][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][C][Branch1][C][C][C] |
C[C@@H]1NC2(CC(CC(C)(C)C)C2)C(=O)NC1=O | 2,014,650,048 | [C][C@@H1][N][C][Branch1][P][C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Ring1][#C][=O] |
Cc1sc(C)c([C@H](O)[C@H]2[C@H]3CCCCC[C@H]32)c1Br | 2,048,341,034 | [C][C][S][C][Branch1][C][C][=C][Branch1][P][C@H1][Branch1][C][O][C@H1][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][Branch2][C][=Ring1][S][Br] |
O=C(c1cc(Br)cs1)N1CCO[C@H](c2cc(F)c(Cl)cc2Cl)C1 | 592,782,851 | [O][=C][Branch1][O][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][N][C][C][O][C@H1][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][Ring1][#C] |
CCOc1cccc(CN2C[C@@H](CO)CC2=O)c1 | 70,493,537 | [C][C][O][C][=C][C][=C][C][Branch1][=C][C][N][C][C@@H1][Branch1][Ring1][C][O][C][C][Ring1][#Branch1][=O][=C][Ring1][#C] |
COc1ccc(C)cc1N1C[C@H](C(=O)N2CC(C)=C[C@@H](C)C2)CC1=O | 435,268,364 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][#C][=O] |
Cc1ccccc1COC(=O)[C@@H](ON)C1CC1 | 2,024,649,221 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][O][N][C][C][C][Ring1][Ring1] |
O=C(Nc1c[nH]nc1[C@@H]1CCCN(S(=O)(=O)c2cccnc2Cl)C1)c1ccccc1 | 779,635,117 | [O][=C][Branch2][Ring2][Ring1][N][C][=C][NH1][N][=C][Ring1][Branch1][C@@H1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H]1CN(C(=O)C(=O)N2CC[C@H]3[C@H](CCCN3C)C2)C[C@H]1CN | 926,367,768 | [C][C@@H1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][C@H1][Branch1][Branch2][C][C][C][N][Ring1][=Branch1][C][C][Ring1][O][C][C@H1][Ring2][Ring1][Ring2][C][N] |
C[C@H](CC(N)=O)C(=O)NC[C@@H]1CCCCN1Cc1nncn1C | 1,390,127,157 | [C][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=N][N][=C][N][Ring1][Branch1][C] |
Cc1cc(C(=O)N2CC[C@]3(C2)CN(C(=O)c2ccc(F)s2)CCO3)nc2nccn12 | 1,782,350,406 | [C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][S][Ring1][=Branch1][C][C][O][Ring1][#C][=N][C][=N][C][=C][N][Ring2][Ring1][=N][Ring1][Branch1] |
COc1cc(CN2CCC[C@@H](CNC(=O)[C@@H](C)C3CC3)C2)sn1 | 1,418,129,108 | [C][O][C][C][=C][Branch2][Ring1][O][C][N][C][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][#C][S][N][=Ring2][Ring1][Branch1] |
CCN[C@H](C)CN1CC[C@@H](c2ccncc2)C1 | 2,018,128,098 | [C][C][N][C@H1][Branch1][C][C][C][N][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O] |
COc1cc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@@H](C)n4ccccc4=O)[C@H]3C2)ccc1[N+](=O)[O-] | 1,788,750,423 | [C][O][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=C][N+1][=Branch1][C][=O][O-1] |
CCN[C@@H](c1c(F)cccc1Br)C12CCC(F)(CC1)C2 | 2,173,461,325 | [C][C][N][C@@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][C][C][C][Branch1][C][F][Branch1][Branch1][C][C][Ring1][#Branch1][C][Ring1][Branch2] |
CCC[C@@H](OCC)C(=O)N1CC[C@H](NC(=O)c2cccs2)[C@H]1C | 1,427,015,356 | [C][C][C][C@@H1][Branch1][Ring2][O][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C@H1][Ring1][=N][C] |
COc1ccc(-c2ocnc2-c2nc(-c3cc(Cl)c(OC(C)C)c(OC)c3)no2)cc1 | 579,772,323 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][O][C][=N][C][=Ring1][Branch1][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=N][=N][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N] |
C[C@H]1CCN[C@@H]1C(=O)Nc1c(F)cccc1F | 226,898,847 | [C][C@H1][C][C][N][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] |
CC[C@](CN(C)CC1[C@@H]2CS(=O)(=O)C[C@@H]12)(NC)C(N)=O | 2,207,763,951 | [C][C][C@][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][Branch2][Ring1][#Branch1][Branch1][Ring1][N][C][C][Branch1][C][N][=O] |
C[C@@]1([C@H](N)CN2C[C@H]3CC[C@H]3C2)CC1(F)F | 1,994,088,507 | [C][C@@][Branch1][P][C@H1][Branch1][C][N][C][N][C][C@H1][C][C][C@H1][Ring1][Ring2][C][Ring1][#Branch1][C][C][Ring1][=N][Branch1][C][F][F] |
N#Cc1ccc(C(=O)NNC(=O)/C=C/c2ccccc2Cl)cc1 | 61,474,852 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Branch1] |
CC(C)(C)n1cc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CSCC(=O)O)C[C@@H]32)cn1 | 1,785,621,131 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=C][Ring1][P][C][=N][Ring2][Ring1][#Branch2] |
CCC[C@@H](CC)C(=O)N1C[C@@H]2CN(C(=O)c3cccnc3)C[C@]2(C)C1 | 1,406,850,018 | [C][C][C][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@][Ring1][=N][Branch1][C][C][C][Ring1][P] |
C[C@H]1Cc2cc(-c3ccc(CNC(=O)CC4CCN(S(C)(=O)=O)CC4)cc3)ccc2O1 | 1,537,687,422 | [C][C@H1][C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][=C][C][=C][Ring2][Ring1][O][O][Ring2][Ring1][=C] |
C[S@@](=O)CCN1CC[C@@H](CC(F)F)C1 | 1,957,462,716 | [C][S@@][=Branch1][C][=O][C][C][N][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][Ring1][=Branch2] |
CN(C)C1CC2(C1)CN(CCC1CC(N)C1)C2 | 2,000,478,852 | [C][N][Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][N][Branch1][N][C][C][C][C][C][Branch1][C][N][C][Ring1][Branch1][C][Ring1][N] |
CN(C)CCC(=O)NC[C@H]1CCN(C(=O)c2c[nH]c(=O)cn2)C1 | 1,430,905,434 | [C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1][C][Ring1][=C] |
Cc1ccc(/C(O)=C(/C(=S)Nc2ccc3c(c2)OCO3)[n+]2ccc3c(c2)CCCC3)cc1 | 735,296,191 | [C][C][=C][C][=C][Branch2][Ring2][=N][/C][Branch1][C][O][=C][Branch2][Ring1][Branch1][/C][=Branch1][C][=S][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N+1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#C] |
O=C(c1cncc(I)c1)N1[C@H]2CC[C@H]1CC(O)(c1ccccc1)C2 | 1,544,336,371 | [O][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][I][=C][Ring1][#Branch1][N][C@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |
COC[C@H]1CN(C(=O)C(=O)Nc2c(C)cnn2[C@H]2CCN(Cc3ccccc3)C2)CCO1 | 540,064,911 | [C][O][C][C@H1][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][O][Ring2][Ring1][=N] |
CCOC(=O)CC1(n2nc(C)c(I)c2C)CC1 | 1,945,195,039 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][#C][N][N][=C][Branch1][C][C][C][Branch1][C][I][=C][Ring1][#Branch1][C][C][C][Ring1][O] |
C1CCC2(C1)OC[C@H](CN1CC3(CC3)C1)O2 | 1,990,793,094 | [C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C@H1][Branch1][=C][C][N][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][O][Ring1][=N] |
COC(=O)c1ccc(CN2CCc3nc(C(C)C)ncc3C2)cc1 | 598,937,240 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2] |
CC[C@H](C)NC(=O)[C@H](C)NCc1ncco1 | 1,964,044,345 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][=N][C][=C][O][Ring1][Branch1] |
O=C(NNc1ccc(Cl)nn1)c1c[nH]nc1[N+](=O)[O-] | 1,321,287,283 | [O][=C][Branch1][=C][N][N][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][C][=C][NH1][N][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1] |
COCCCOc1cc(C)ccc1CNC(=O)C(=O)NC[C@H]1CCc2nnc(C)n2C1 | 553,590,349 | [C][O][C][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2] |
CCNC(=O)C(C)(C)CNC(=O)NCc1c(-c2ccc(F)cc2)nc2ccc(F)cn12 | 1,224,564,183 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][P][Ring1][#Branch1] |
C#Cc1ccc(C(=O)NCCNC[C@H](O)COC[C@H]2CCCO2)cc1 | 1,132,226,718 | [C][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][C@H1][Branch1][C][O][C][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] |
C[C@@H](NC(=O)C(C)(C)F)C1CCN(C(=O)[C@@H](C)n2cccc2)CC1 | 1,405,774,585 | [C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring1][#C] |
C[C@@H](N[C@H]1CCCC2(C1)OCCO2)c1cn(C)nc1C(F)(F)F | 2,286,509,841 | [C][C@@H1][Branch2][Ring1][C][N][C@H1][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
Cc1nnccc1C(=O)N[C@@H]1CCCN(CCCCC(F)(F)F)C1 | 1,317,936,541 | [C][C][=N][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=N][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=C] |
CS[C@H](C)[C@H](N)C(=O)N(C)CCCC1CC1 | 1,995,228,713 | [C][S][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][Ring1] |
C[C@]1(C2CC2)COCCN1[C@H]1CCCC[C@@H]1N | 1,941,120,545 | [C][C@][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][O][C][C][N][Ring1][=Branch2][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N] |
C[C@H]1C[C@H](CNC(=O)NNc2ccc(Cl)cc2F)CCO1 | 921,760,026 | [C][C@H1][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][C][O][Ring2][Ring1][Ring2] |
CC#CCN1[C@H]2CCC[C@H]1CN(C(=O)Cn1ccnc1C)C2 | 1,040,006,964 | [C][C][#C][C][N][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][P] |
CCN(C(=O)[C@@H](F)C(C)C)[C@@H]1CCN(C(=O)C2CC(C)(C)C2)C1 | 1,450,801,401 | [C][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][Branch1][C][C][C][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][=N] |
C[C@H](NC(CF)CF)c1cncn1C | 1,886,835,696 | [C][C@H1][Branch1][=Branch2][N][C][Branch1][Ring1][C][F][C][F][C][=C][N][=C][N][Ring1][Branch1][C] |
O=C(NC1CN(C(=O)C2(CCF)CC2)C1)c1ccc2ccccc2c1 | 1,450,510,959 | [O][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
CCO[C@H](C)c1nc(CN2CCN(C(=O)N[C@H](C)CS(=O)(=O)CC)CC2)cs1 | 465,942,745 | [C][C][O][C@H1][Branch1][C][C][C][=N][C][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][P][=C][S][Ring2][Ring1][#Branch1] |
CC(C)[C@](N)(CO[C@@H]1CCC1(C)C)C(=O)O | 1,995,477,785 | [C][C][Branch1][C][C][C@][Branch1][C][N][Branch1][=N][C][O][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][C][=Branch1][C][=O][O] |
COC[C@@H](NC(C)=O)C(=O)N1CCC([C@H]2CCCCN2C(=O)c2cnn3c2CCC3)CC1 | 1,830,903,156 | [C][O][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] |
CNC(=O)NCC(=O)N1CCC[C@H]1CNCCn1cccn1 | 1,671,303,420 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][N][C][=C][C][=N][Ring1][Branch1] |
COCCn1ccc2ccc(NC(=O)C(=O)N3CCC(C(=O)N4CCOCC4)CC3)cc21 | 540,031,597 | [C][O][C][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][N] |
COCCC1(C(=O)N[C@H]2C[C@H](CNCc3cc(C)ccc3F)C2)CC1 | 1,441,349,711 | [C][O][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][S][C][N][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][#C][C][C][Ring2][Ring1][Branch1] |
CCN(CC)C[C@H](O)c1ccc(COC)cn1 | 2,021,836,836 | [C][C][N][Branch1][Ring1][C][C][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=N][Ring1][=Branch2] |
COCc1cc(N[C@H]2CN(C)C[C@@H]2C)ccn1 | 2,213,845,753 | [C][O][C][C][=C][C][Branch1][=N][N][C@H1][C][N][Branch1][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=N][Ring1][=C] |
C=CCCO[C@@H](C)C(=O)N[C@@H]1CN(c2cc(F)ncn2)C[C@H]1OC | 1,090,886,621 | [C][=C][C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][N][C][=C][C][Branch1][C][F][=N][C][=N][Ring1][#Branch1][C][C@H1][Ring1][N][O][C] |
CCOC(=O)[C@H]1C[C@@H](c2ccon2)CCN1 | 259,770,036 | [C][C][O][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][C][C][N][Ring1][O] |
O=C(CN1CCCC1=O)Nc1nc2c(s1)C[C@@H](NC(=O)Cc1ccc(F)cn1)CC2 | 1,814,594,463 | [O][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
CC1(C)C[C@H](C[C@@H](O)c2ccc[nH]2)CN1 | 1,962,497,516 | [C][C][Branch1][C][C][C][C@H1][Branch1][=N][C][C@@H1][Branch1][C][O][C][=C][C][=C][NH1][Ring1][Branch1][C][N][Ring1][=C] |
NC[C@@H](c1ccccn1)[C@H](O)c1cncs1 | 300,348,662 | [N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][N][=C][S][Ring1][Branch1] |
Cc1cnc(CN[C@@H]2COC[C@H]2CC2CC2)n1C | 2,040,342,922 | [C][C][=C][N][=C][Branch1][S][C][N][C@@H1][C][O][C][C@H1][Ring1][Branch1][C][C][C][C][Ring1][Ring1][N][Ring1][S][C] |
CCOC(=O)[C@H]1CCCN(S(=O)(=O)NCc2ccc(C)cc2O[C@H](C)CC(C)C)C1 | 1,668,035,465 | [C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C@H1][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring2][Ring1][=Branch2] |
COC[C@H]1C[C@@H]1NC(=O)CCCCCCN | 1,875,843,059 | [C][O][C][C@H1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][C][C][N] |
CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]3CCC(C)(C)O3)cc2)cc1 | 681,686,654 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][O] |
C=C(C)CCC(=O)N1CCOC[C@@H]1CNC(=O)c1c[nH]c(C(N)=O)c1 | 1,061,599,702 | [C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2] |
CN(C[C@@H](Br)C1CCCC1)S(=O)(=O)C1CC=CC1 | 2,068,648,537 | [C][N][Branch1][=N][C][C@@H1][Branch1][C][Br][C][C][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1] |
O=C(O)C1(N2CCC[C@@H]2C2CCC2)COC1 | 1,903,622,753 | [O][=C][Branch1][C][O][C][Branch1][=C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][C][C][Ring1][Ring2][C][O][C][Ring1][=N] |
CCc1onc(C)c1CN(C)CCN(C(=O)c1ccon1)C(C)C | 1,394,798,705 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][N][Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][Branch1][C][C][C] |
NC(=O)c1ccc(F)c(NC(=O)C(=O)NC[C@@H](O)c2cc(Cl)c3c(c2)OCCO3)c1 | 740,519,278 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][O] |
CCCOc1ccc([C@H](C)N[C@H](C)CN(C)Cc2ccccc2)cc1 | 310,885,186 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] |
Cc1nc([C@@H](C)NC[C@H]2C[C@H](NC(=O)C3(C(N)=O)CC3)C2)n[nH]1 | 1,277,040,252 | [C][C][=N][C][Branch2][Ring1][P][C@@H1][Branch1][C][C][N][C][C@H1][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch1][C][Ring1][=N][=N][NH1][Ring2][Ring1][=Branch1] |
C[C@H](N[C@@H]1CCOC[C@H]1C)[C@@H]1CCCN1 | 423,080,298 | [C][C@H1][Branch1][O][N][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][C][C@@H1][C][C][C][N][Ring1][Branch1] |
C[C@H](NC(=O)C[C@@H]1CSc2nc3c(c(=O)n21)CCCC3)C(C)(C)C | 1,850,817,160 | [C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C@@H1][C][S][C][=N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][Ring1][#Branch2][C][C][C][C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C] |
O=C(c1cccnc1)N1CCC(C(=O)N2CC(Cc3ccccc3Br)C2)CC1 | 1,557,825,902 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring1][N][C][C][Ring2][Ring1][Ring2] |
CCOCc1ccccc1NCc1cc(Br)cs1 | 37,160,525 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] |
COCCn1cc(Cn2c(-c3ccccn3)nnc2N2CCC(N(C)C(C)=O)CC2)cn1 | 1,771,123,832 | [C][O][C][C][N][C][=C][Branch2][Ring2][=Branch1][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][C][C][Ring1][O][C][=N][Ring2][Ring1][N] |
CCCC[C@@H](CNC(=O)c1cc(C(C)C)n(C)n1)NC(=O)[C@H]1C[C@@H]1C | 1,381,104,424 | [C][C][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][N][=Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C] |
C[C@H](CC1CNC1)C(=O)N[C@H]1CCC[C@H](F)C1 | 2,008,909,548 | [C][C@H1][Branch1][Branch2][C][C][C][N][C][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][C][F][C][Ring1][#Branch1] |
CC(C)c1nnsc1C(=O)N[C@H](C)CNCC=C(Cl)Cl | 1,669,429,362 | [C][C][Branch1][C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][C][=C][Branch1][C][Cl][Cl] |
CC[C@H](C)[C@@H](Cn1c([C@H]2CCCOC2)nnc1N(C)Cc1ccc(C(=O)NC)cc1)OC | 1,291,419,493 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring2][Branch2][C][N][C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Ring1][#Branch2][O][C] |
CC(C)N[C@H](C(=O)N1CCCC2(CCN(C(=O)CCCCCC(C)(C)C)CC2)C1)C(C)C | 1,809,949,439 | [C][C][Branch1][C][C][N][C@H1][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][P][C][Ring2][Ring1][=Branch1][C][Branch1][C][C][C] |
NCC[C@H]1CCCC[C@@H]1N=c1cccn[nH]1 | 1,937,368,737 | [N][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][=C][C][=C][C][=N][NH1][Ring1][=Branch1] |
Cn1cc(-c2ccc(C(=O)Nc3cnnn3-c3ccccc3)o2)cn1 | 1,130,239,675 | [C][N][C][=C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][Branch2] |
C[C@H]1CCC[C@@H]1CC(=O)N(C)CCCNC(=O)c1cc(Cl)no1 | 1,523,740,727 | [C][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][O][Ring1][=Branch1] |
C[C@H](CCN)N1CC[C@H](COC(C)(C)C)C1 | 1,976,194,669 | [C][C@H1][Branch1][Ring2][C][C][N][N][C][C][C@H1][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O] |
CC(=O)c1c(C)nn(CC(=O)N2CCS[C@H]2c2ccccc2)c1C | 1,849,459,835 | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][S][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][Ring2][C] |
C[C@]1(C(=O)NCC2(O)CN(CCn3cncn3)C2)C=CCC1 | 1,733,507,348 | [C][C@][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][N][C][=C][C][C][Ring2][Ring1][Branch1] |
C=CCCOCC(=O)N1CCN(C2CN(C(=O)[C@@H](C)C#N)C2)CC1 | 1,073,579,185 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][Ring1][#Branch2][C][C][Ring1][S] |