smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(=CCN)CN1CCC[C@@H]1c1cnn(C)c1 | 1,911,861,834 | [C][C][=Branch1][Ring2][=C][C][N][C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
Cc1cc(CNCC[C@@H]2CCN(C(=O)[C@@H]3C[C@H]3c3ccco3)C2)on1 | 1,570,002,169 | [C][C][C][=C][Branch2][Ring1][=C][C][N][C][C][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C][O][N][=Ring2][Ring1][Branch2] |
CCCN1CC(NC2=N[C@@H](C)C[C@@H](C)S2)C1 | 379,100,925 | [C][C][C][N][C][C][Branch1][S][N][C][=N][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][S][Ring1][Branch2][C][Ring1][=N] |
CCOCCN(CC)C(=O)Nc1ccc(Oc2nc(C(C)(C)C)ns2)c(Cl)c1 | 445,036,482 | [C][C][O][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][S][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring1][P] |
Nc1c(-c2cccc(Oc3ccccc3)c2)ncn1Cc1ccccc1 | 386,985,986 | [N][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@H](C(=O)N[C@@H](C)CNC(=O)c1cccn(C)c1=O)N(C)C | 1,373,012,222 | [C][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][N][Branch1][C][C][C] |
NC[C@]12CO[C@](CN[C@@]34CCC[C@@H]3CC4)(C1)C2 | 2,251,120,823 | [N][C][C@][C][O][C@][Branch1][=C][C][N][C@@][C][C][C][C@@H1][Ring1][Branch1][C][C][Ring1][#Branch1][Branch1][Ring2][C][Ring1][=C][C][Ring1][#C] |
CC(C)[C@@H]1C[C@H]1CC(=O)[C@@]12CO[C@@H](C1)[C@H](N)C2 | 2,247,316,186 | [C][C][Branch1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][=Branch1][C][=O][C@@][C][O][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Branch1][C][N][C][Ring1][Branch2] |
CC1(C)C[C@@H]1N[C@@](C)(C(=O)O)C1CCOCC1 | 2,305,699,173 | [C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][N][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][O][C][C][Ring1][=Branch1] |
CC[C@@H](F)C(=O)N[C@@H]1COC2(C1)CN(C(=O)C#CC(C)(C)C)C2 | 1,068,956,844 | [C][C][C@@H1][Branch1][C][F][C][=Branch1][C][=O][N][C@@H1][C][O][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][#C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
COc1ccc(C(=O)CCC(=O)N(C2CC2)C2CN(C(=O)OC(C)(C)C)C2)cc1OC | 1,627,890,809 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][O][O][C] |
CN(CC[C@@H](NC[C@@H]1CCC(=O)N1)C(C)(C)C)C(=O)OC(C)(C)C | 2,253,178,995 | [C][N][Branch2][Ring1][#Branch2][C][C][C@@H1][Branch1][=N][N][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN[C@@H](CC1(C(C)(F)F)CC1)[C@@H](NC(=O)OC(C)(C)C)C1COC1 | 2,016,704,611 | [C][N][C@@H1][Branch1][P][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch1][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][C][Ring1][Ring2] |
Nc1ccc(NCCCOCCO)c(Cl)c1 | 230,781,371 | [N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][O][C][C][O][C][Branch1][C][Cl][=C][Ring1][#C] |
Cc1ccc(Br)cc1NC(=O)C(=O)NCc1cccc(CS(N)(=O)=O)c1 | 589,238,471 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O] |
Cn1nc2ccccc2c1C(=O)N[C@H]1CC12CC2 | 424,961,547 | [C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
CCCn1cc(Br)cc1C(=O)N[C@H]1C[C@H]2C[C@H]1C[C@H]2O | 2,160,696,355 | [C][C][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][O] |
CCc1nn(-c2cc(F)cnc2O)cc1CN | 2,070,682,697 | [C][C][C][=N][N][Branch1][=N][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][O][C][=C][Ring1][=N][C][N] |
CC[C@@H](CNC(=O)c1cc2cnccc2o1)NCc1nc(C)oc1C | 1,665,814,770 | [C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][N][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C] |
N[C@@H]1CCCCCN(c2cnnc(F)c2)C1 | 1,903,599,741 | [N][C@@H1][C][C][C][C][C][N][Branch1][N][C][=C][N][=N][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C] |
CCOC(=O)[C@@H](C)c1nnnn1CC(C)(C)C | 260,314,030 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C] |
N[C@H](CCO)c1cnc(O)cc1C(F)(F)F | 309,231,459 | [N][C@H1][Branch1][Ring2][C][C][O][C][=C][N][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] |
N#Cc1cc(C(=O)N2CC[C@@H](NCc3ccc(F)cn3)C2)c[nH]1 | 968,447,380 | [N][#C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Ring1][=C][=C][NH1][Ring2][Ring1][Branch1] |
COC(=O)c1cc(NC(=O)CN2CCc3ccccc3[C@@H]2C(=O)OC)cc(C(=O)OC)c1 | 464,838,798 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][N] |
CC(C)n1ncnc1CN1CCC[C@@H](O)[C@H]1C | 385,185,772 | [C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][C][N][C][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][C] |
O=C(OC[C@H]1CCO1)C12CCC(CC1)C2 | 1,344,307,580 | [O][=C][Branch1][=Branch2][O][C][C@H1][C][C][O][Ring1][Ring2][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1] |
Cc1cccc(C)c1C[C@H](N)C[C@H](C)C(C)(C)NC(=O)OC(C)(C)C | 2,258,741,244 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C@H1][Branch1][C][N][C][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cnc(F)cc1O[C@H](C)[C@@H]1CNCCO1 | 2,023,355,281 | [C][C][=C][N][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C@H1][Branch1][C][C][C@@H1][C][N][C][C][O][Ring1][=Branch1] |
CCCCOCCOC(=O)[C@H]1C[C@H](C)CCN1 | 128,145,376 | [C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][C][C][C][C][N][Ring1][#Branch1] |
Cc1conc1C(=O)N1CC[C@@H](CN)C1(C)C | 1,972,808,202 | [C][C][=C][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1][Branch1][C][C][C] |
CC[C@@]1(C)[C@H](O)CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C | 2,299,936,179 | [C][C][C@@][Branch1][C][C][C@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][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] |
CCCN(C[C@H]1C[C@@H](F)C1)[C@H]1CCCNC1=O | 2,307,355,865 | [C][C][C][N][Branch1][O][C][C@H1][C][C@@H1][Branch1][C][F][C][Ring1][Branch1][C@H1][C][C][C][N][C][Ring1][=Branch1][=O] |
FC(F)[C@H](NC[C@@H]1CCC2(CC2)N1)C1CC1 | 2,210,286,372 | [F][C][Branch1][C][F][C@H1][Branch1][S][N][C][C@@H1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][N][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CO[C@H]1CCN(C[C@H](OC)[C@H]2CCCOC2)C1 | 1,966,239,817 | [C][O][C@H1][C][C][N][Branch1][#C][C][C@H1][Branch1][Ring1][O][C][C@H1][C][C][C][O][C][Ring1][=Branch1][C][Ring1][#C] |
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)CC12CCC(CC1)CC2 | 2,012,820,852 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2] |
Cc1nc([C@@H]2CCCN2[C@H](C)C(C)(C)O)no1 | 2,020,426,025 | [C][C][=N][C][Branch2][Ring1][Ring2][C@@H1][C][C][C][N][Ring1][Branch1][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][=N][O][Ring1][S] |
COc1ccc(Nc2nc(C)cc(Nc3cccc(C)c3C)n2)cc1 | 242,974,114 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=N][C][Branch1][C][C][=C][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1] |
Cc1cc(CN2CCC[C@H]2c2ccnn2C)n[nH]1 | 1,966,491,577 | [C][C][=C][C][Branch1][P][C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=N][N][Ring1][Branch1][C][=N][NH1][Ring1][P] |
CCCN1CCC[C@@H]1C(=O)N[C@H]1C[C@H](N=c2cc[nH]c(C#N)n2)C1 | 1,059,446,238 | [C][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][=C][N][=C][C][=C][NH1][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][=N] |
C(NC[C@@H]1CC12CNC2)[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21 | 1,917,582,508 | [C][Branch1][=N][N][C][C@@H1][C][C][Ring1][Ring1][C][N][C][Ring1][Ring2][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1] |
Cn1cnc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)[C@]2(C)CCN(C(=O)OC(C)(C)C)C2)n1 | 1,797,757,133 | [C][N][C][=N][C][Branch2][Ring2][P][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][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][#C] |
Cc1cc(CN2CCO[C@H](C)[C@H]2C)cc(N)n1 | 320,569,047 | [C][C][=C][C][Branch1][=C][C][N][C][C][O][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][=C][C][Branch1][C][N][=N][Ring1][S] |
CC(C)(C)OC(=O)N1C[C@H]2CN(C3(CN)[C@H]4CC[C@H]3CN(Cc3ccccc3)C4)C[C@@H]2C1 | 2,074,366,464 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch2][Ring1][N][C][Branch1][Ring1][C][N][C@H1][C][C][C@H1][Ring1][#Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C@@H1][Ring2][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] |
C[C@@]12COC[C@@H]1CN(C(=O)Cc1cccnc1)C2 | 618,709,522 | [C][C@@][C][O][C][C@@H1][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][P] |
Cc1nc(C(=O)O)cnc1NC[C@H]1CC[C@@H]2C[C@H]12 | 2,310,574,500 | [C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][=C][Ring1][=Branch2][N][C][C@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1] |
C=CC(C)(C)C(=O)N1C[C@@H](O)[C@H](CNC(=O)C2(C)CC(=C)C2)C1 | 1,081,749,671 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=C][C][Ring1][=Branch1][C][Ring1][S] |
CN[C@H](c1ccsc1C)[C@H]1Cc2nncn2C1 | 2,002,447,305 | [C][N][C@H1][Branch1][=Branch2][C][C][=C][S][C][=Ring1][Branch1][C][C@H1][C][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][Branch2] |
CC[C@@H](CNC(C)C)N1CCCN(C)CC1 | 52,424,112 | [C][C][C@@H1][Branch1][Branch2][C][N][C][Branch1][C][C][C][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2] |
CC[C@@H](C)n1nccc1C(=O)N[C@H](C)CCNCc1cc(C)ns1 | 1,268,369,932 | [C][C][C@@H1][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][C][C][=C][C][Branch1][C][C][=N][S][Ring1][=Branch1] |
O=C(COc1ccccc1F)N1CC[C@@]2(C1)CN(C(=O)c1cc3ncccn3n1)CCO2 | 1,783,358,959 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][O][Ring2][Ring1][C] |
CN(C(=O)[C@@H]1C[C@]12C[C@@H](N)C2)[C@@H]1CCN(S(C)(=O)=O)C1 | 2,296,817,012 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C@][Ring1][Ring1][C][C@@H1][Branch1][C][N][C][Ring1][Branch1][C@@H1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2] |
CCN[C@@H](C)C1CCN(Cc2cccnn2)CC1 | 2,029,146,643 | [C][C][N][C@@H1][Branch1][C][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] |
CC1(C)CC[C@@H](NCc2ncc[nH]2)[C@H](CN)C1 | 1,927,095,876 | [C][C][Branch1][C][C][C][C][C@@H1][Branch1][#Branch2][N][C][C][=N][C][=C][NH1][Ring1][Branch1][C@H1][Branch1][Ring1][C][N][C][Ring1][S] |
O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCO[C@H](c2ncon2)C1 | 346,533,485 | [O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][N][C][C][O][C@H1][Branch1][Branch2][C][N][=C][O][N][=Ring1][Branch1][C][Ring1][O] |
CC(C)(C)OC(=O)N1CC2(C[C@H](NC(=O)COc3cc(Cl)ccc3Cl)CO2)C1 | 1,453,226,684 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][O][Ring2][Ring1][C][C][Ring2][Ring1][Branch1] |
CCCCNC(=O)N[C@@H](CN)CC(F)(F)F | 717,835,899 | [C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][N][C][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)=CCN[C@H](C)[C@@H]1CN(C(=O)c2ccc(C3CC3)cn2)CCO1 | 1,282,929,073 | [C][C][Branch1][C][C][=C][C][N][C@H1][Branch1][C][C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring1][=Branch2][C][C][O][Ring1][P] |
COCCn1c(C)c(C)c2cc(-c3nc(CS(=O)(=O)c4ccccc4)no3)ccc21 | 1,117,569,734 | [C][O][C][C][N][C][Branch1][C][C][=C][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][#Branch2] |
C[C@@H](C#N)C(=O)N1CCN(C(=O)c2cc(Cl)cn2C)CC1 | 1,011,506,887 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][N][Ring1][=Branch1][C][C][C][Ring1][#C] |
CC1(C)C[C@H]1c1nc(-c2ccc(N3CCC(C(N)=O)CC3)cc2)no1 | 897,076,461 | [C][C][Branch1][C][C][C][C@H1][Ring1][Ring2][C][=N][C][Branch2][Ring1][#Branch2][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][=N][O][Ring2][Ring1][Ring2] |
C[C@H](N)[C@H](C)C(=O)N1C[C@H](C)[C@H](C)[C@H]1C | 399,592,495 | [C][C@H1][Branch1][C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C] |
CC(C)(C)OC(=O)N1CCO[C@@H](CNc2ccnc3ncccc23)C1 | 872,567,422 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][P][C][N][C][=C][C][=N][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C] |
CC[C@](C)(CN)C(=O)NC[C@H]1CCC(F)(F)C1 | 1,950,190,353 | [C][C][C@][Branch1][C][C][Branch1][Ring1][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
O[C@@H]1CC[C@H]1CNc1nccc(C(F)F)n1 | 1,897,960,998 | [O][C@@H1][C][C][C@H1][Ring1][Ring2][C][N][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][Ring1][=Branch2] |
C[C@H](N)c1ccc(N2CCO[C@@H]3CCC[C@H]32)nc1 | 228,326,552 | [C][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][=C][N][C][C][O][C@@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch2][N][=C][Ring1][#C] |
CCc1nc(CNCCn2cc(C)cn2)c(C)o1 | 2,042,459,948 | [C][C][C][=N][C][Branch1][#C][C][N][C][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][=C][Branch1][C][C][O][Ring1][S] |
Cc1nonc1CC(=O)NC[C@@H](N[C@H]1CCCNC1=O)C(C)C | 1,419,944,603 | [C][C][=N][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][Branch1][C][C][C] |
Cc1cc(C)c([C@@H](N)[C@@H](CC2CCC2)NC(=O)OC(C)(C)C)cc1C | 2,063,044,081 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=N][C@@H1][Branch1][C][N][C@@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1][C] |
C[C@](O)(Cc1cc(Br)cc2c1OCC2)[C@H]1CCCO1 | 1,919,490,105 | [C][C@][Branch1][C][O][Branch2][Ring1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][Branch1][C@H1][C][C][C][O][Ring1][Branch1] |
CC(=O)OCCCc1cccc(NC(=O)NCc2ccc(CN3CCOCC3)cc2)c1 | 765,373,098 | [C][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][Branch2] |
CCN[C@@H](c1cnn(CC)n1)c1nccs1 | 1,981,362,294 | [C][C][N][C@@H1][Branch1][N][C][C][=N][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1][C][=N][C][=C][S][Ring1][Branch1] |
O=C(c1sccc1S(=O)(=O)N1CCCC1)N1CCC[C@@H](N2CCOCC2)CC1 | 670,392,808 | [O][=C][Branch2][Ring1][=Branch1][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][C][C][C@@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N] |
CC(C)N(CCN(C)Cc1csc(Cl)n1)C(=O)c1ccon1 | 1,507,766,980 | [C][C][Branch1][C][C][N][Branch2][Ring1][C][C][C][N][Branch1][C][C][C][C][=C][S][C][Branch1][C][Cl][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1] |
CCCCC(=O)N[C@H](CC)CNC(=O)[C@@H]1CCCN1C1CCCC1 | 1,416,243,421 | [C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] |
CN1CCC[C@H]1C[C@@H]1[C@@H](CO)C1(F)F | 1,955,757,609 | [C][N][C][C][C][C@H1][Ring1][Branch1][C][C@@H1][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch1][Branch1][C][F][F] |
C=C1CC(C)(C(=O)NC[C@@H]2CN(CCC[C@H](C)O)CCCO2)C1 | 1,150,306,303 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=Branch2][C][C][C][C@H1][Branch1][C][C][O][C][C][C][O][Ring1][=N][C][Ring2][Ring1][=Branch1] |
CC/C=C(\C)C(=O)N[C@H](C)C[C@H](C)NC(=O)c1c(C)cc(C)nc1O | 1,572,635,681 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][O] |
N[C@@H]1CC[C@H]1OC[C@@H](F)C1CCOCC1 | 1,894,049,171 | [N][C@@H1][C][C][C@H1][Ring1][Ring2][O][C][C@@H1][Branch1][C][F][C][C][C][O][C][C][Ring1][=Branch1] |
C[C@H](OCCCn1c(CN2CCCC2=O)nnc1N1CCC(F)(F)C1)c1ccccc1 | 1,611,765,601 | [C][C@H1][Branch2][Ring2][Ring2][O][C][C][C][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=N][N][=C][Ring1][N][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C#Cc1cncc(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)c1 | 798,163,519 | [C][#C][C][=C][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Branch1] |
Cc1nnc(CN[C@H](c2ccccc2)C2(CO)CCC2)n1C1CC1 | 433,289,331 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1] |
COC(=O)[C@@H](C)Oc1ccc(CNCC[C@@H]2CC(C)(C)CO2)cc1 | 895,803,178 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1][C][=C][Ring1][P] |
C[C@H](NC(=O)c1ccc(Oc2ccccc2Cl)nc1)C(=O)N1CCS(=O)(=O)CC1 | 530,829,554 | [C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] |
C[C@H](O)C1CN(C[C@H]2C[C@@H](F)CCC2=O)C1 | 2,244,658,568 | [C][C@H1][Branch1][C][O][C][C][N][Branch1][=C][C][C@H1][C][C@@H1][Branch1][C][F][C][C][C][Ring1][#Branch1][=O][C][Ring1][=N] |
Cc1cnc([C@@H](CSC(C)(C)C)NN)[nH]1 | 1,930,366,289 | [C][C][=C][N][=C][Branch1][S][C@@H1][Branch1][O][C][S][C][Branch1][C][C][Branch1][C][C][C][N][N][NH1][Ring1][=C] |
CN(CCNC1CC1)C[C@H]1C[C@@H]1CF | 1,888,746,211 | [C][N][Branch1][=Branch2][C][C][N][C][C][C][Ring1][Ring1][C][C@H1][C][C@@H1][Ring1][Ring1][C][F] |
COCc1oncc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)nc(Cl)c1 | 1,794,413,915 | [C][O][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][Branch1][C][Cl][=C][Ring1][Branch2] |
CCS(=O)(CC)=NC[C@@H]1C=C[C@H]1CO | 1,907,509,627 | [C][C][S][=Branch1][C][=O][Branch1][Ring1][C][C][=N][C][C@@H1][C][=C][C@H1][Ring1][Ring2][C][O] |
CC[C@@H]1CC[C@@H](C)N1C(=O)[C@@]1(C)CCNC1 | 224,191,892 | [C][C][C@@H1][C][C][C@@H1][Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][N][C][Ring1][=Branch1] |
Cc1cc(F)c(NC2([C@H](O)CO)CC2)c(F)c1 | 2,214,132,311 | [C][C][=C][C][Branch1][C][F][=C][Branch1][#C][N][C][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][S] |
CC[C@@H](C)n1ncc2c(C(=O)N[C@](C)(Cn3cnc4ccccc43)C(=O)OC)cc(C)nc21 | 1,558,576,908 | [C][C][C@@H1][Branch1][C][C][N][N][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][C][N][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=N] |
COCc1cc(NC(=O)C(=O)N2CCC3(COC3)C2)ncn1 | 1,327,443,452 | [C][O][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][Branch2][=N][C][=N][Ring2][Ring1][Ring1] |
CNS(=O)(=O)c1cccc([C@@H](C)NC(=O)[C@@H]2CCn3c(cnc3C3CCCCC3)C2)c1 | 544,227,490 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][P][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][C][=Branch1][=C][=C][N][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][#Branch2] |
O=C(N[C@@H]1CCO[C@]2(CCS(=O)(=O)C2)C1)N[C@@H](CO)c1ccc(C(F)(F)F)cc1 | 540,574,139 | [O][=C][Branch2][Ring1][Branch2][N][C@@H1][C][C][O][C@][Branch1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][N][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
C[C@@H]1OCCN(CCC[C@@H]2C[C@H]2C)[C@H]1C(=O)O | 1,908,557,481 | [C][C@@H1][O][C][C][N][Branch1][#Branch2][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C@H1][Ring1][=N][C][=Branch1][C][=O][O] |
C[C@H](CC(F)(F)F)C(=O)N1CCC(C)(CNC(=O)C2CC2)CC1 | 1,453,974,296 | [C][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][=C] |
CN(CCC(=O)NC1CCN(C(=O)C(C)(C)C)CC1)c1ccccc1 | 1,407,338,045 | [C][N][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CO[C@H](C)CCC(=O)C[C@@H]1CN(C)CCN1C | 2,001,107,472 | [C][O][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][C][C@@H1][C][N][Branch1][C][C][C][C][N][Ring1][#Branch1][C] |
CNC(=O)NCC(=O)N[C@H](C)CCCCNC(=O)c1cc[nH]n1 | 1,735,662,013 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1] |
CCOC(=O)c1c(C)c(C(C)=O)n(O)c1C | 261,173,180 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][N][Branch1][C][O][C][=Ring1][#Branch2][C] |