smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O[C@H](c1cc(-n2cccn2)ncn1)[C@@H]1CC12CC2 | 2,040,372,358 | [O][C@H1][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][C][=N][Ring1][O][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
C[C@H](O)C[C@@H](C)[C@]1(CN)CCCSC1 | 1,891,521,508 | [C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C@][Branch1][Ring1][C][N][C][C][C][S][C][Ring1][Branch2] |
CC(=O)N1CCN(C(=O)CCNC(=O)c2cc(C#N)oc2C)CC1 | 280,672,768 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][Ring1][C][#N][O][C][=Ring1][#Branch1][C][C][C][Ring2][Ring1][Branch1] |
C=C(Br)CNC(=O)NCCOc1cccnc1 | 114,523,619 | [C][=C][Branch1][C][Br][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
COC[C@@H](CN)Oc1cc(C)nc(C)c1 | 1,908,842,056 | [C][O][C][C@@H1][Branch1][Ring1][C][N][O][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=C][Ring1][Branch2] |
CN(CCS(C)(=O)=O)c1nnc([C@H]2CCCCO2)n1Cc1nccc(C(F)F)n1 | 1,729,560,542 | [C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][N][=C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][N][Ring1][O][C][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][Ring1][=Branch2] |
COC[C@@H]1CC[C@@H]1N(C)Cc1cccc(N)n1 | 2,026,289,395 | [C][O][C][C@@H1][C][C][C@@H1][Ring1][Ring2][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1] |
CS(=O)(=O)c1ccc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)c3ncc[nH]3)CC2)nc1 | 1,825,562,606 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=N][N][=C][Ring2][Ring1][O] |
CCOCCCC(=O)N1C[C@H]2CCN(C(=O)C[C@@H](C)C(C)C)C[C@H]21 | 1,719,316,269 | [C][C][O][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][C@H1][Ring1][=C][Ring1][S] |
C=CCS(=O)(=O)CCn1c(C2CCC2)nnc1N1CCC[C@@H](C(=O)NCC2CC2)C1 | 1,301,586,079 | [C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][N][=C][Ring1][=Branch2][N][C][C][C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][=N] |
Cn1[nH]cnc1=NCc1ccc2c(c1)CCCN2 | 2,032,468,811 | [C][N][NH1][C][=N][C][Ring1][Branch1][=N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1] |
Cc1cc(F)cc(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)c2ccc([N+](=O)[O-])o2)CCO3)c1 | 1,829,490,494 | [C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring2][=N][C][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][C][O][Ring1][P][=C][Ring2][Ring1][S] |
CCc1oc2ccccc2c1C(=O)N[C@@H]1CCCC[C@@H]1CNCCO | 1,733,082,693 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][O] |
CCOC(=O)c1cc(C(C)C)nn1-c1cc[nH]n1 | 260,884,011 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1] |
Cc1cc(F)ccc1NNC(=O)C[C@H]1C(=O)Nc2ccc(F)cc21 | 1,151,645,778 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C][C@H1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] |
Cc1cnnc([C@H](O)C[C@@H](C)[C@H]2CCCNC2)c1 | 2,260,181,380 | [C][C][=C][N][=N][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C@H1][C][C][C][N][C][Ring1][=Branch1][=C][Ring1][P] |
CNC1CCC(CN2CCCC2=O)CC1 | 1,934,948,798 | [C][N][C][C][C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][Ring1][=N] |
OC[C@@H](O)CNC[C@H]1CCCc2ccccc21 | 90,282,979 | [O][C][C@@H1][Branch1][C][O][C][N][C][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
C[C@]1(C#N)CCCN(C(=O)C(=O)NCc2ccc(O)cc2)C1 | 1,257,126,885 | [C][C@][Branch1][Ring1][C][#N][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] |
FC(F)[C@H]1C[C@@H]1CNCC12CC(CO1)C2 | 1,958,549,703 | [F][C][Branch1][C][F][C@H1][C][C@@H1][Ring1][Ring1][C][N][C][C][C][C][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1] |
Cc1ccc(F)c(OC[C@]2(CN)CCCO2)n1 | 2,216,134,890 | [C][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][O][C][C@][Branch1][Ring1][C][N][C][C][C][O][Ring1][#Branch1][=N][Ring1][S] |
CCC/C=C/[C@@H](O)C(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CO2 | 913,778,135 | [C][C][C][/C][=C][/C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][O] |
CC(C)[C@@H]1C=C(OC2CC2)C=C([N+](=O)[O-])N1 | 95,724,277 | [C][C][Branch1][C][C][C@@H1][C][=C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][=N] |
COCCOC1CCN(c2nnc(-c3ccc(Cl)cc3)n2CCCC(=O)N(C)C)CC1 | 1,771,251,777 | [C][O][C][C][O][C][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch2] |
CCC[C@@](C)(CC)C(=O)N(C)C[C@@H](O)CNC(=O)C1(C)CCCC1 | 1,396,040,403 | [C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
Cc1occc1-c1nc2cnc(O)[nH]c-2n1 | 1,938,959,634 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][C][=C][N][=C][Branch1][C][O][NH1][C][Ring1][#Branch1][=N][Ring1][#Branch2] |
CC(C)O[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(Cl)ccn3)C2)C1 | 1,837,598,490 | [C][C][Branch1][C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][#Branch2][C][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1] |
Cc1ccc(C)c(OCc2nnc(N3CCC(C)CC3)n2CCN2CCOC[C@@H]2C)c1 | 1,707,333,102 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][C][O][C][C][=N][N][=C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][Ring1][N][C][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] |
COC[C@H](OC)C(=O)N1CCO[C@@H](CNc2ncccc2C#N)C1 | 1,111,961,600 | [C][O][C][C@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring1][S] |
CC[C@@H](O)COc1ccc([C@H](C)O)cc1 | 37,689,093 | [C][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch1][C@H1][Branch1][C][C][O][C][=C][Ring1][=Branch2] |
CCC(C)(CC)COC[C@@](N)(CO)C1CC1 | 1,985,594,380 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][O][C][C@@][Branch1][C][N][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1] |
CN(C)C(C)(C)CNC1COC(C)(C)OC1 | 234,246,542 | [C][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2] |
Cc1c[nH]nc1C(=O)NC[C@H](CO)N[C@@H]1CCCN(C)C1=O | 1,403,672,088 | [C][C][=C][NH1][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O] |
C[C@H](CC(F)(F)F)NC[C@H]1C[C@@H]1CN | 715,131,091 | [C][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][N] |
COC(=O)Cc1csc(N2CC[C@@H](NS(C)(=O)=O)C2)n1 | 702,962,499 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][C][C@@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][=N][Ring1][#C] |
CO[C@@H](C)CCC(=O)NCC1=CCN(C(=O)c2ccc(F)cc2)CC1 | 1,339,452,378 | [C][O][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] |
C[C@H](NC(=O)N1CC=C(C(=O)O)CC1)C1CC1 | 403,628,924 | [C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][C][C][Ring1][Ring1] |
Cc1cc([C@@H](O)[C@@]23C[C@H]4CC[C@H](N4)[C@@H]2C3)nn1C | 2,312,104,218 | [C][C][=C][C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][O][C@@][C][C@H1][C][C][C@H1][Branch1][Ring2][N][Ring1][Branch1][C@@H1][Ring1][Branch2][C][Ring1][=Branch2][=N][N][Ring1][S][C] |
Cn1ccnc1[C@@H]1NC[C@@H](C(C)(C)C)CO1 | 1,937,093,786 | [C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][N][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][O][Ring1][#Branch2] |
CCSC[C@H](O)Cc1nccn1C | 86,751,427 | [C][C][S][C][C@H1][Branch1][C][O][C][C][=N][C][=C][N][Ring1][Branch1][C] |
CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)N[C@@H](C)Cc2ccc(C)cc2C)c1 | 1,309,182,046 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] |
C[C@@H]1C[C@H]1N(CCO)c1nnc(C2CC2)o1 | 1,979,628,378 | [C][C@@H1][C][C@H1][Ring1][Ring1][N][Branch1][Ring2][C][C][O][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2] |
C[C@@H]1C[C@]1(F)CN=[S@@](C)(=O)[C@@H]1CCCNC1 | 1,995,029,810 | [C][C@@H1][C][C@][Ring1][Ring1][Branch1][C][F][C][N][=S@@][Branch1][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][C][Ring1][=Branch1] |
CC1(C)CCN(Cc2ccccc2)CCN1C[C@@H](N)C[C@H]1CCCO1 | 2,223,444,899 | [C][C][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#C][C][C@@H1][Branch1][C][N][C][C@H1][C][C][C][O][Ring1][Branch1] |
Nc1ccc(C=CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 | 2,321,736,638 | [N][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] |
COc1cncc(COC[C@H](N)C2(C)CC2)c1 | 2,004,503,920 | [C][O][C][=C][N][=C][C][Branch1][S][C][O][C][C@H1][Branch1][C][N][C][Branch1][C][C][C][C][Ring1][Ring2][=C][Ring1][#C] |
C=C(Cl)Cn1c([C@H]2CCOC2)nnc1N1CCN(Cc2nc([C@@H](C)OCC)no2)CC1 | 1,507,868,801 | [C][=C][Branch1][C][Cl][C][N][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C@@H1][Branch1][C][C][O][C][C][=N][O][Ring1][#Branch2][C][C][Ring1][P] |
C=CCCN1C[C@@H]2CC[C@H](C1)N2C(=O)c1nnc2ccccc2n1 | 1,017,739,508 | [C][=C][C][C][N][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] |
CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)C(=O)N1CC(C(C)C)C1 | 1,350,887,206 | [C][O][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch1] |
O[C@]1(c2cc3cc(F)ccc3o2)CCNC1 | 131,576,081 | [O][C@][Branch1][P][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][C][N][C][Ring1][#C] |
N[C@@H](C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cc3cccnn3c2)C1)c1ccccn1 | 1,781,327,402 | [N][C@@H1][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][C][C@@][Ring1][=Branch1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CCN[C@H]1CC[C@@H]1Nc1nccc(C)n1 | 1,961,938,508 | [C][C][N][C@H1][C][C][C@@H1][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] |
CC1(C)CN(C(=O)Cc2ccc([Si](C)(C)C)cc2)[C@@H]2COC[C@@H]21 | 1,161,629,426 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][Si][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring2][Ring1][=Branch1] |
Cc1cnc([C@H](C)N(C)CCCNC(=O)[C@H]2CCC(F)(F)C2)cn1 | 1,731,244,500 | [C][C][=C][N][=C][Branch2][Ring1][=C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][=N][Ring2][Ring1][#Branch1] |
N#CCNC(=O)CN1C[C@H]2C(NC(=O)c3ccc(C4CC4)s3)[C@@H]2C1 | 1,115,116,897 | [N][#C][C][N][C][=Branch1][C][=O][C][N][C][C@H1][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C@@H1][Ring1][=C][C][Ring1][P] |
CC#CCN1CCC(F)(F)[C@H](CNC(=O)c2ccnnc2C)C1 | 1,046,953,602 | [C][C][#C][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] |
COc1ccccc1OCCC(=O)N1CCC[C@H](OC(F)F)C1 | 679,669,429 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Ring1][#Branch2] |
CNC(C)(C)C(=O)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1 | 383,877,285 | [C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2] |
O=C(NCC[C@@H]1CC=CCC1)NCc1ccc2c(c1)C(=O)NCC2 | 624,695,624 | [O][=C][Branch1][N][N][C][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Ring1][Branch2] |
C[C@H]1N(C(=O)OC(C)(C)C)CC[C@@]1(C(=O)O)N1CCc2ccccc21 | 2,324,413,376 | [C][C@H1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][N][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
O=C(Cc1c(F)cccc1Cl)N1CC(c2nnc3ccccn23)C1 | 1,848,603,379 | [O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N] |
COC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(F)c(C)c1N | 1,632,974,516 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][N] |
COC(C)(C)CCC(=O)[C@H]1CC12CC(N)C2 | 1,991,204,859 | [C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][Branch1][C][N][C][Ring1][Branch1] |
CCN[C@H](c1nc(C)[nH]c1Br)[C@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 | 2,328,621,346 | [C][C][N][C@H1][Branch1][N][C][N][=C][Branch1][C][C][NH1][C][=Ring1][=Branch1][Br][C@H1][C][C@@H1][O][C@H1][Ring1][Branch1][C@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1] |
CCOC(=O)[C@H](C)OCCN(CC)CC | 1,224,927,596 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C][N][Branch1][Ring1][C][C][C][C] |
C#CCC1(C(=O)N(CCO)CCNC(=O)[C@@H]2CCCCO2)CCC1 | 1,057,821,854 | [C][#C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][C][C][Ring2][Ring1][Branch1] |
CC1([C@@H](N)c2cnnn2C2CC2)CC(F)C1 | 1,939,057,770 | [C][C][Branch1][P][C@@H1][Branch1][C][N][C][=C][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Branch1][C][F][C][Ring1][#C] |
C[S@](=O)CCn1ccc(CNC2CC2)c1 | 400,615,979 | [C][S@][=Branch1][C][=O][C][C][N][C][=C][C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][=C][Ring1][#Branch2] |
CN1CCCC[C@@H]1CCC(=O)Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1 | 806,742,163 | [C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=N][Ring2][Ring1][Ring1] |
N[C@@H](Cc1cscn1)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@H]1C[C@@]1(F)Cl)C2 | 1,777,968,405 | [N][C@@H1][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C@@][Ring1][Ring1][Branch1][C][F][Cl][C][Ring1][P] |
CC(C)COCCN(C)C[C@@H]1CCCN1C(=O)C1(F)CCCC1 | 1,275,120,147 | [C][C][Branch1][C][C][C][O][C][C][N][Branch1][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][F][C][C][C][C][Ring1][=Branch1] |
CNC(C)(C)CNC(=O)[C@@H]1CC[C@@H]2C[C@H]21 | 1,958,027,710 | [C][N][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1] |
CCOCC(=O)N[C@@H]1CC[C@H](CNC(=O)[C@H](C)c2cccc(C)c2)C1 | 1,371,716,508 | [C][C][O][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C] |
OC1(c2ncn3c2CCCC3)[C@@H]2[C@@H]3C[C@@H]4[C@H]([C@@H]32)[C@@H]41 | 2,261,538,075 | [O][C][Branch1][=C][C][N][=C][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C@@H1][C@@H1][C][C@@H1][C@H1][Branch1][=Branch1][C@@H1][Ring1][Branch1][Ring1][=Branch1][C@@H1][Ring1][Ring2][Ring1][P] |
C[C@@H]1C[C@H]1CCCC(=O)[C@H]1CCC[C@@H]2[C@H]1CCN2C(=O)OC(C)(C)C | 2,312,494,874 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C@@H1][C@H1][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cccc(COC(=O)[C@H]2CCN(c3ccc(F)c(F)c3)C2=O)n1 | 736,797,472 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N][=O][=N][Ring2][Ring1][Branch2] |
CC[C@](C)(CNC)CN(C)C[C@H]1OCC[C@@H]1C | 1,947,065,888 | [C][C][C@][Branch1][C][C][Branch1][Ring2][C][N][C][C][N][Branch1][C][C][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C] |
C[C@@]1(CC(=O)N[C@@H]2[C@@H]3[C@H]2CCC3(F)F)CCN1 | 2,298,175,489 | [C][C@@][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@@H1][C@@H1][C@H1][Ring1][Ring1][C][C][C][Ring1][Branch1][Branch1][C][F][F][C][C][N][Ring1][S] |
Cc1cc(C(=O)N2CCN(C)C[C@H]2CNC(=O)OC(C)(C)C)cc(S(N)(=O)=O)c1C | 763,470,410 | [C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring2][Ring1][N][C] |
CCN(C)C(=O)OC[C@H]1CCCCN1S(=O)(=O)c1ccc(C)c(C(=O)OC(C)C)c1 | 1,669,081,604 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][Ring1][=N] |
CCc1oncc1C(=O)N1CCC(C(C)(C)CNC(=O)C(C)C)CC1 | 1,396,641,150 | [C][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][S] |
CCN[C@@H](CCN1CC[C@H]1CO)c1ccc(Br)cc1 | 2,092,553,210 | [C][C][N][C@@H1][Branch1][O][C][C][N][C][C][C@H1][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
CN(C)CCn1ncc(Br)c1[C@H](N)[C@@]1(C)CC1(C)C | 702,137,312 | [C][N][Branch1][C][C][C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][C][C] |
C=C[C@@H](O)C(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 | 814,548,464 | [C][=C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] |
COc1ccc(C[C@H](N)c2nn(C)cc2Br)cc1F | 693,114,653 | [C][O][C][=C][C][=C][Branch1][P][C][C@H1][Branch1][C][N][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Br][C][=C][Ring1][S][F] |
CN1C(=O)C[C@H](C(=O)Nc2cc(C3CC3)no2)[C@@H]1c1cccs1 | 1,850,917,326 | [C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C@@H1][Ring1][P][C][=C][C][=C][S][Ring1][Branch1] |
Cc1ncoc1C(=O)NC[C@@H](C1CC1)N(C)C(=O)[C@H]1CCCC1(C)C | 1,487,675,831 | [C][C][N][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C] |
Cc1cc(C[C@H](N)[C@@H]2[C@@H]3CCC[C@H]3CN2C(=O)OC(C)(C)C)n(C)n1 | 713,611,207 | [C][C][C][=C][Branch2][Ring1][#C][C][C@H1][Branch1][C][N][C@@H1][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] |
COC(=O)[C@@H](CCN[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1)NC(=O)OC(C)(C)C | 1,255,130,347 | [C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][O][C][C][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(Nc1ccc2c(c1)C(=O)NCC2)N[C@H]1C[C@@]1(F)c1ccccc1 | 644,998,700 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Ring1][Branch2][N][C@H1][C][C@@][Ring1][Ring1][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1] |
NC[C@@H]1CCCC[C@H]1NCc1nccn1C1CC1 | 1,356,082,648 | [N][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CCC1CC(C(=O)NCC(C)(C)OCCN)C1 | 1,921,258,177 | [C][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][O][C][C][N][C][Ring1][#C] |
C[C@@H]1[C@@H](CO)CCCN1C(=O)NCCc1ccc([Si](C)(C)C)cc1 | 1,565,087,728 | [C][C@@H1][C@@H1][Branch1][Ring1][C][O][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][Si][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] |
COc1ccccc1[C@H](CNC(=O)[C@]1(C)C[C@@H](O)CN1C(=O)OC(C)(C)C)OC(C)C | 1,617,049,201 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][C][Branch1][C][C][C] |
CCO[C@H]1CC[C@H](CN(C)CC=CC(=O)O)C1 | 2,006,314,243 | [C][C][O][C@H1][C][C][C@H1][Branch1][=C][C][N][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=C] |
CC(C)C[C@](C)(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)CCCCO | 2,249,097,653 | [C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C][O] |
Cc1cc(NC(=O)C(=O)N2CCC[C@H]([C@@H](O)C(F)(F)F)C2)n(Cc2ccccn2)n1 | 434,597,798 | [C][C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=N][C@@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring2][Ring1][=N] |
Cc1cc(N(C)C[C@H]2CCO2)ncc1C=O | 1,901,980,638 | [C][C][=C][C][Branch1][N][N][Branch1][C][C][C][C@H1][C][C][O][Ring1][Ring2][=N][C][=C][Ring1][=N][C][=O] |
CCCCS(=O)(=O)NCC(=O)OCC(=O)c1cn(C)nn1 | 845,141,905 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1] |
CCCNCc1cccc(Br)c1SC1CCCC1 | 403,095,420 | [C][C][C][N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][S][C][C][C][C][C][Ring1][Branch1] |