smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN=c1cc(N[C@@H]2COC[C@@H]2SC)cc[nH]1 | 1,995,365,998 | [C][N][=C][C][=C][Branch1][O][N][C@@H1][C][O][C][C@@H1][Ring1][Branch1][S][C][C][=C][NH1][Ring1][=C] |
CO[C@H](Cc1cccc2c1ncn2C)C(=O)O | 2,012,294,102 | [C][O][C@H1][Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O] |
CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@H]1NC(=O)N[C@H]1CCN(c2ccccc2)C1=O | 743,664,850 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] |
Cc1ncccc1C(=O)N[C@H]1C=C[C@H](C(=O)O)C1 | 94,646,449 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][=C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2] |
C[C@H]1CN(C(=O)Cc2ccc(C#N)cc2)CCN1C[C@@H](C)O | 174,354,740 | [C][C@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][N][Ring1][P][C][C@@H1][Branch1][C][C][O] |
C=CCC(CC=C)C(=O)N1CCCC[C@@H]1CNC(=O)Cn1cnnn1 | 1,062,233,039 | [C][=C][C][C][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1] |
COc1ccc(NC[C@@H](C)c2ncon2)c(N)c1 | 2,027,400,336 | [C][O][C][=C][C][=C][Branch1][=C][N][C][C@@H1][Branch1][C][C][C][N][=C][O][N][=Ring1][Branch1][C][Branch1][C][N][=C][Ring1][S] |
CCCN[C@@H](C[C@@H](C)C(C)C)c1ccc(Br)c(C)n1 | 2,132,581,985 | [C][C][C][N][C@@H1][Branch1][O][C][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=N][Ring1][Branch2] |
N#Cc1ccc(N2CCC(N[C@@H]3CC[C@H](C(N)=O)C3)CC2)cc1 | 1,474,177,504 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][S][N][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] |
COc1cccc([C@@H](CNC(=O)C(F)(F)C2CCOCC2)OC)c1 | 862,370,661 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][C][C][O][C][C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][=Branch1] |
CO[C@H](CC(C)C)C(=O)NCCCN(C)C(=O)c1ccc(C)c(C)c1 | 1,577,352,566 | [C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] |
C#CCNC(=O)c1ccc(N2CCC[C@@](C)(OC)CC2)nc1 | 280,154,542 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][C][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C][C][Ring1][#Branch2][N][=C][Ring1][S] |
Cc1cc(NC(=O)[C@@H]2CCc3cnc(C)n3C2)nn1[C@@H](C)C1CC1 | 518,779,632 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][=N][N][Ring2][Ring1][C][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1] |
Cc1cc(-c2cc(C(=O)N3CCC[C@H]3[C@H]3CCCCC3=O)c3c(C)noc3n2)c(C)s1 | 471,899,249 | [C][C][=C][C][Branch2][Ring2][=Branch2][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@H1][C][C][C][C][C][Ring1][=Branch1][=O][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2][=C][Branch1][C][C][S][Ring2][Ring1][=C] |
CC[C@]1(C)NCC[C@@H]1NC[C@@]1(F)CCOC1 | 1,900,207,587 | [C][C][C@][Branch1][C][C][N][C][C][C@@H1][Ring1][=Branch1][N][C][C@@][Branch1][C][F][C][C][O][C][Ring1][=Branch1] |
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](CO)CN3CCCCC3)c2)C[C@@H](C)O1 | 512,364,496 | [C][C@@H1][C][N][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=N] |
O=C(C1CC2(CNC2)C1)N1CC(CC(F)F)C1 | 1,946,930,119 | [O][=C][Branch1][=C][C][C][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][C][Ring1][#Branch1][N][C][C][Branch1][#Branch1][C][C][Branch1][C][F][F][C][Ring1][Branch2] |
COC(=O)/C=C\[C@@H](C)NC(=O)CC(C)(C)C | 1,529,288,292 | [C][O][C][=Branch1][C][=O][/C][=C][\C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] |
CO[C@@H](C(=O)C[C@@H]1CCOC1)[C@@H]1CCCO1 | 1,901,321,671 | [C][O][C@@H1][Branch1][=N][C][=Branch1][C][=O][C][C@@H1][C][C][O][C][Ring1][Branch1][C@@H1][C][C][C][O][Ring1][Branch1] |
CC(C)(C)OC(=O)N1CCC[C@H](CNC(=O)[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)C1 | 1,852,160,972 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2] |
COC[C@@H](OC(=O)[C@H]1COc2ccc(Br)cc21)C1CC1 | 179,194,248 | [C][O][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
CCCN(CC=C(C)C)CCNC(=O)c1nn(C)c(C)c1Cl | 1,481,148,586 | [C][C][C][N][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl] |
CC(C)(C)OC(=O)N1CCCC(C)(C)[C@H]1CN[C@H]1C[C@H]2CN[C@H]1C2 | 2,012,388,769 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][Branch2][C][N][C@H1][C][C@H1][C][N][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CC(C)(C)CC[C@H](NC(=O)[C@]1(C)C[C@@H]1Br)C(=O)O | 1,588,645,960 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][Br][C][=Branch1][C][=O][O] |
CC[C@H]1CCC(=O)[C@@](CF)(C(=O)O)C1 | 1,902,524,037 | [C][C][C@H1][C][C][C][=Branch1][C][=O][C@@][Branch1][Ring1][C][F][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][N] |
Cc1cc(Sc2ncccn2)ccc1NC(=O)Nc1ccsc1 | 191,370,903 | [C][C][=C][C][Branch1][#Branch2][S][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1] |
CC1(C)C(=Cc2csnn2)[C@H]2CCN[C@H]21 | 1,894,050,182 | [C][C][Branch1][C][C][C][=Branch1][=Branch2][=C][C][=C][S][N][=N][Ring1][Branch1][C@H1][C][C][N][C@H1][Ring1][Branch1][Ring1][=C] |
O=S1(=O)CCC[C@@H]1CCCCNC1CC1 | 694,430,617 | [O][=S][=Branch1][C][=O][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][C][N][C][C][C][Ring1][Ring1] |
N[C@H](C[C@H]1CCCO1)[C@H](O)Cc1cc(Br)ccc1Cl | 2,110,512,677 | [N][C@H1][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C@H1][Branch1][C][O][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl] |
CC(C)(C)OC(=O)N1CC=CCN1CCOc1ccc(CCN)cc1 | 2,044,659,239 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][N][Ring1][=Branch1][C][C][O][C][=C][C][=C][Branch1][Ring2][C][C][N][C][=C][Ring1][=Branch2] |
CC[C@H](C)CC(=O)N1CCCC[C@@H]1c1cc(NC(=O)c2c[nH]c3cc(Cl)ccc23)n[nH]1 | 1,818,590,940 | [C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][NH1][Ring2][Ring1][C] |
COc1cc(-c2ccc(CN)o2)nn1C | 301,004,893 | [C][O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][N][O][Ring1][#Branch1][=N][N][Ring1][N][C] |
CC1([C@H](CN)N2C[C@@H]3[C@@H](C2)C3(F)F)CCC1 | 715,439,493 | [C][C][Branch2][Ring1][=Branch1][C@H1][Branch1][Ring1][C][N][N][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F][C][C][C][Ring1][#C] |
COC[C@@H](CCO)NC[C@@H]1C[C@@H]1C1CCCC1 | 2,303,764,425 | [C][O][C][C@@H1][Branch1][Ring2][C][C][O][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1] |
O=C1[C@H]2CCCC[C@H]1CC(c1nc(-c3n[nH]c(C4CC4)n3)no1)C2 | 632,155,190 | [O][=C][C@H1][C][C][C][C][C@H1][Ring1][#Branch1][C][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=N][O][Ring1][=N][C][Ring2][Ring1][=Branch1] |
C[C@H]1CC[C@@H]1c1nc(N2CCCNCC2)n[nH]1 | 2,214,999,888 | [C][C@H1][C][C][C@@H1][Ring1][Ring2][C][=N][C][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][#Branch1][=N][NH1][Ring1][N] |
C[C@@H](CCCNCc1cccc(F)c1F)NC(=O)C(=O)C(C)(C)C | 1,330,767,145 | [C][C@@H1][Branch2][Ring1][C][C][C][C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] |
CN[C@H](CS(=O)(=O)N(C)C)[C@](C)(O)[C@@H]1C[C@H]2CCO[C@@H]21 | 1,926,243,684 | [C][N][C@H1][Branch1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][C][C@H1][C][C][O][C@@H1][Ring1][Branch1][Ring1][#Branch1] |
CN(CC[C@H]1CC1(F)F)C(=O)[C@]1(C)CCCN1 | 2,019,543,547 | [C][N][Branch1][N][C][C][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][N][Ring1][=Branch1] |
CC(C)C[C@H](CO)NC[C@]1(C)CNC(C)(C)C1 | 2,022,143,808 | [C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][C@][Branch1][C][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
CC(C)(C)[C@@H](CNCCF)NC(=O)c1ccc(OCC2CC2)nc1 | 1,701,002,104 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][=Branch1][C][N][C][C][F][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][N][=C][Ring1][O] |
CCCCOc1ccc(CC(=O)N2[C@H]3CC[C@H]2CC(=C2CC2)C3)cc1 | 1,892,171,101 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][C][=Branch1][=Branch1][=C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] |
BrC1(CN2CCO[C@@H]3C[C@@H]32)CC1 | 1,923,712,040 | [Br][C][Branch1][=N][C][N][C][C][O][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][C][C][Ring1][O] |
Cn1ncnc1C(=O)N1CCC(OC2CCN(C(=O)c3ccc(O)c(F)c3)CC2)CC1 | 1,837,371,592 | [C][N][N][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][S][C][C][Ring2][Ring1][#Branch1] |
C[C@@H](CNC(=O)c1cn(CC(N)=O)nn1)NC(=O)C(C)(C)C | 1,410,460,089 | [C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][=N][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] |
COC[C@@H]1CC[C@H](C[C@@](C)(CN)[C@@H](C)O)C1 | 1,895,952,814 | [C][O][C][C@@H1][C][C][C@H1][Branch1][#C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][C@@H1][Branch1][C][C][O][C][Ring1][=N] |
CO[C@H](C)CSC[C@H]1[C@H]2CNC[C@H]21 | 2,241,561,298 | [C][O][C@H1][Branch1][C][C][C][S][C][C@H1][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
CCCc1nc(CNC[C@@H]2CCN2CC)no1 | 2,003,713,556 | [C][C][C][C][=N][C][Branch1][N][C][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][=N][O][Ring1][=C] |
C[C@@H]1SCCC[C@H]1N[C@@H]1CC(=O)N(C)C1 | 380,020,870 | [C][C@@H1][S][C][C][C][C@H1][Ring1][=Branch1][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1] |
CN([C@H]1CCC12CCC2)[C@H](CN)CF | 2,241,288,377 | [C][N][Branch1][N][C@H1][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring2][C@H1][Branch1][Ring1][C][N][C][F] |
CCOc1ccc(C(=O)NC[C@@H]2CCN(C(=O)[C@@H]3CCCN3C)[C@H]2c2cccnc2)nn1 | 1,811,621,539 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][C@H1][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][=N] |
CC(C)c1ccc(C(=O)Nc2sccc2C(=O)Nc2ccc(-c3nnc[nH]3)cc2)cc1 | 303,474,731 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][NH1][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][N] |
C[C@H](CC(=O)NC[C@H](C1CC1)N(C)C(=O)c1ccnnc1)C(C)(C)C | 1,443,696,208 | [C][C@H1][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CN1CCN([C@H](C(=O)NCC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c2ccccc2)CC1 | 730,987,042 | [C][N][C][C][N][Branch2][Ring2][O][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#C] |
COC[C@H]1CC[C@H](CN2CCNC3(CC3)C2)C1 | 2,014,913,724 | [C][O][C][C@H1][C][C][C@H1][Branch1][S][C][N][C][C][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2][C][Ring1][=C] |
CCCCNC(=O)/C(C#N)=C/c1cc(I)cc([N+](=O)[O-])c1 | 811,626,441 | [C][C][C][C][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][Branch1][C][I][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2] |
Cc1cc(CN2CCO[C@@H]3COC[C@H]32)ccc1N | 2,072,523,942 | [C][C][=C][C][Branch1][#C][C][N][C][C][O][C@@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch2][=C][C][=C][Ring1][S][N] |
CC[C@H](C)CC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N(C(=O)OC(C)(C)C)C1 | 2,009,417,566 | [C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P] |
COc1ccc(S(=O)(=O)N[C@H]2C[C@H](C)n3ccnc32)c(NS(=O)(=O)C(F)F)c1 | 1,211,857,012 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][Ring1][=Branch2][C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][=C][Ring2][Ring1][#Branch2] |
CCCC[C@H](C(=O)N1CC[C@]2(NC(=O)COC)CCC[C@@H]12)C(C)C | 1,405,481,478 | [C][C][C][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][C][C][C@@H1][Ring1][=C][Ring1][O][C][Branch1][C][C][C] |
O=C(N[C@@H]1CC[C@@H]2OCC[C@H]2C1)c1cncc(Br)c1 | 1,964,805,967 | [O][=C][Branch1][#C][N][C@@H1][C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
CCN1CCC(CN[C@@H]2CO[C@@H](C)[C@@H]2C)CC1 | 405,539,925 | [C][C][N][C][C][C][Branch1][=C][C][N][C@@H1][C][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][#C] |
CCCCOCCC[C@@](CC)(NC)C(N)=O | 1,935,771,926 | [C][C][C][C][O][C][C][C][C@@][Branch1][Ring1][C][C][Branch1][Ring1][N][C][C][Branch1][C][N][=O] |
Cc1cnccc1C(=O)N[C@H]1CCN(C(=O)C#CC2CC2)[C@@H]1C | 987,840,130 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C@@H1][Ring1][N][C] |
CN(C)CCn1c(=O)oc2ccc(NC(=O)C(=O)N[C@H]3COc4cc(F)cc(F)c43)cc21 | 680,185,899 | [C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][O][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][O] |
Cc1nc([C@H](N)[C@@H](O)c2ccc(C)c(Br)c2C)ns1 | 2,107,221,552 | [C][C][=N][C][Branch2][Ring1][Branch2][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2][C][=N][S][Ring2][Ring1][C] |
CN(C)[C@H](Cn1c([C@@H]2CCC(=O)N2)nnc1N1CC=C(C(F)(F)F)CC1)c1ccccc1 | 1,617,639,722 | [C][N][Branch1][C][C][C@H1][Branch2][Ring2][#Branch1][C][N][C][Branch1][O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H](C#N)C(=O)NCC1(NC(=O)CCNC(=O)c2ccsc2)CC1 | 1,393,818,989 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][S] |
C[C@@H]1CCNCC[C@@H]1Nc1cccn2cnnc12 | 2,076,354,219 | [C][C@@H1][C][C][N][C][C][C@@H1][Ring1][#Branch1][N][C][=C][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1] |
CC[C@@H](C(=O)N[C@H]1C[C@H](CNC(=O)c2cnn(C)n2)C1)N(C)C | 1,395,434,010 | [C][C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][=C][N][Branch1][C][C][C] |
C#CCC[C@H](O)CNC(=O)C(=O)Nc1cc(-c2ccco2)nn1C | 1,256,560,467 | [C][#C][C][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][C] |
CO[C@@H]1CCC[C@H](Nc2ccc(Br)c(F)c2C)CC1 | 718,762,831 | [C][O][C@@H1][C][C][C][C@H1][Branch1][P][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][Ring1][P] |
CN(C)C[C@H](CBr)NC(=O)[C@H]1C[C@H]1C1CCCCC1 | 2,135,281,663 | [C][N][Branch1][C][C][C][C@H1][Branch1][Ring1][C][Br][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1] |
CCCCCCN[C@@H]1CCN(C(=O)c2ccc(=O)n(C)c2)C[C@@H]1CC | 1,483,617,485 | [C][C][C][C][C][C][N][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][C@@H1][Ring1][S][C][C] |
Cc1cc[n+](/C(C(=S)Nc2cc(C)ccc2F)=C(/O)c2cccc(Cl)c2Cl)cc1 | 802,708,257 | [C][C][=C][C][=N+1][Branch2][Ring2][=Branch1][/C][Branch2][Ring1][C][C][=Branch1][C][=S][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=C][Branch1][C][/O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][N] |
Cn1cncc1CN1CC[C@@]2(NC(=O)CCC3(C)CC3)CCC[C@@H]12 | 1,507,353,806 | [C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][C][C@@][Branch1][S][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][C][C][C@@H1][Ring1][P][Ring1][=C] |
Cc1ccc(C(=O)NC2(CCCN)CCC2)cn1 | 2,084,981,274 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][C][N][C][C][C][Ring1][Branch2][C][=N][Ring1][P] |
C[C@H](C#N)C(=O)NC[C@](C)(NC(=O)c1noc2c1COCC2)C1CC1 | 1,430,801,612 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
C[C@H](CC(=O)OCCS[C@@H]1CCN(CC(F)(F)F)C1=O)n1cnc2c1CCCC2 | 1,853,867,364 | [C][C@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][O][C][C][S][C@@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][N][C][=N][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] |
CN(C)c1ccc(CNc2ccc3nnc(-c4cccc(F)c4)n3n2)cc1 | 1,611,741,745 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][C][=C][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][N][N][=Ring1][S][C][=C][Ring2][Ring1][Branch2] |
CC[C@@H]1C[C@H]1[C@H](NN)c1cnn2cccnc12 | 2,215,653,810 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C@H1][Branch1][Ring1][N][N][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1] |
CS(=O)(=O)CCCNS(=O)(=O)CC[C@@H]1CCCCN1 | 44,567,272 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1] |
C1=CCC2(CN(C[C@]34C[C@H]3CCCN4)C2)OC1 | 1,946,049,421 | [C][=C][C][C][Branch2][Ring1][Ring2][C][N][Branch1][=N][C][C@][C][C@H1][Ring1][Ring1][C][C][C][N][Ring1][#Branch1][C][Ring1][N][O][C][Ring1][P] |
CCCOC1(C(=O)c2ccc3nncn3n2)CC1 | 2,049,464,504 | [C][C][C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][C][C][Ring1][=C] |
CC[C@](C)(CNC)COCC1CCN(C)CC1 | 2,303,433,706 | [C][C][C@][Branch1][C][C][Branch1][Ring2][C][N][C][C][O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
CC(C)=CCCNC[C@H](O)COC(C)C | 397,790,281 | [C][C][Branch1][C][C][=C][C][C][N][C][C@H1][Branch1][C][O][C][O][C][Branch1][C][C][C] |
Cc1cnn2c(NCCN3CCC3)ccnc12 | 1,950,148,511 | [C][C][C][=N][N][C][Branch1][#Branch2][N][C][C][N][C][C][C][Ring1][Ring2][=C][C][=N][C][=Ring1][S][Ring1][=N] |
NC[C@@H](OC[C@H]1CC[C@H]2C[C@H]1CO2)C1CC1 | 1,983,068,291 | [N][C][C@@H1][Branch1][#C][O][C][C@H1][C][C][C@H1][C][C@H1][Ring1][=Branch1][C][O][Ring1][Branch1][C][C][C][Ring1][Ring1] |
C[C@@H]1C[C@@H](N[C@@]2(C(=O)O)C[C@@H]3C[C@@H]3C2)CS1 | 1,904,186,398 | [C][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch2][C][S][Ring1][#C] |
C[C@]1(O)CC[C@H](NC(=O)c2ncccc2F)C1 | 2,013,794,415 | [C][C@][Branch1][C][O][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][S] |
CCc1ccc(CNCCc2c(F)cccc2Br)s1 | 2,273,920,780 | [C][C][C][=C][C][=C][Branch1][P][C][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][S][Ring1][P] |
CCC(CC)(Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N(C)[C@@H](C)C1)SC | 1,694,264,920 | [C][C][C][Branch1][Ring1][C][C][Branch2][Ring2][=Branch2][C][N][C][Branch1][=C][C@@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][=C][Ring1][N][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch2][S][C] |
O=C(Cc1csc([C@@H]2CCS(=O)(=O)C2)n1)N1CCCc2cc(F)cc(Cl)c21 | 1,460,834,752 | [O][=C][Branch2][Ring1][Branch2][C][C][=C][S][C][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][Ring1][N][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][N] |
CCN=c1cc(N(CCOC)Cc2ccccc2)c2nc(C)cn2[nH]1 | 2,040,909,024 | [C][C][N][=C][C][=C][Branch1][P][N][Branch1][Branch1][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][N][Ring1][=Branch1][NH1][Ring2][Ring1][=Branch1] |
CCOc1ccccc1OCc1nnc(N2CCC[C@@H](NC(C)=O)C2)n1C[C@@H]1CC1(C)C | 1,296,873,386 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][N][=C][Branch1][P][N][C][C][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][#Branch2][N][Ring1][#C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
N[C@@H]1CC[C@H](CCNC(=O)c2cccc(Br)c2F)C1 | 311,427,314 | [N][C@@H1][C][C][C@H1][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][F][C][Ring2][Ring1][C] |
C[C@@H]1C[C@H](CCN[C@H]2CC[C@H]2N(C)C)CO1 | 1,976,351,385 | [C][C@@H1][C][C@H1][Branch1][#C][C][C][N][C@H1][C][C][C@H1][Ring1][Ring2][N][Branch1][C][C][C][C][O][Ring1][#C] |
COC[C@]1(C)C[C@@H]1C[C@@H](O)c1ccnc(C)n1 | 2,248,663,873 | [C][O][C][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][C@@H1][Branch1][C][O][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1] |
C[C@H](C(=O)N1CC[C@@H](CCNCc2ccns2)C1)C(F)(F)F | 1,501,603,365 | [C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][N][C][C][N][C][C][=C][C][=N][S][Ring1][Branch1][C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F] |
CN1CC[C@@H](c2cccs2)[C@@H]1C(=O)O | 83,988,098 | [C][N][C][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][O] |