smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN[C@@H](CN1CCn2cncc2C1)[C@H]1CC1(C)C | 2,258,590,674 | [C][N][C@@H1][Branch1][#C][C][N][C][C][N][C][=N][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
CSC[C@@H](C(=O)NCCCc1nnc2n1CCCC2)N1C(=O)[C@H]2CCCC[C@H]2C1=O | 497,683,998 | [C][S][C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O] |
CC[C@H](C)C[C@H](CC)NC[C@]1(C)CN(Cc2ccccc2)C[C@H]1C | 310,100,756 | [C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][C][C][N][C][C@][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=N][C] |
CC(C)C[C@H](CNCC[C@@H]1CCCCO1)NC(=O)C(=O)C(C)(C)C | 1,319,602,726 | [C][C][Branch1][C][C][C][C@H1][Branch1][=N][C][N][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] |
CCN(C(=O)[C@@H]1CCc2cncn2C1)[C@@H]1CCN(CCCC(C)C)C1 | 1,494,906,375 | [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][C][=C][N][=C][N][Ring1][Branch1][C][Ring1][=Branch2][C@@H1][C][C][N][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][C][Ring1][O] |
CC(C)(CNC[C@@H](O)CN1CCCC1=O)CS(C)(=O)=O | 1,968,152,980 | [C][C][Branch1][C][C][Branch1][P][C][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][C][Ring1][Branch1][=O][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
CCS(=O)(=O)c1ccccc1C(=O)N(C)C[C@@H](O)c1cccc(Br)c1 | 1,299,321,084 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
CCc1nn(C)c(CC)c1CNC(=O)c1cc(-c2cccnc2)on1 | 130,424,381 | [C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][O] |
CO[C@H](C(=O)N1CC[C@H](OCc2c(C)noc2C)C1)C1CCCC1 | 613,526,462 | [C][O][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Ring1][=C][C][C][C][C][C][Ring1][Branch1] |
C[C@@H]1CC[C@@H]1C[C@H](O)[C@H](N)Cc1nccs1 | 2,211,368,301 | [C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C][=N][C][=C][S][Ring1][Branch1] |
C#CCN1CC[C@@H](c2n[nH]cc2CNC(=O)[C@@H]2C[C@H]2CCC)C1 | 1,070,424,481 | [C][#C][C][N][C][C][C@@H1][Branch2][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][Ring2][Ring1][Ring2] |
O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)N1C[C@@H]2[C@@H](C1)C2(F)F | 845,106,575 | [O][=C][Branch2][Ring1][#Branch1][N][C@@H1][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][N][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
C[C@H](CBr)CS(=O)(=O)N(C)CC1[C@@H]2CCCC[C@@H]12 | 2,063,616,794 | [C][C@H1][Branch1][Ring1][C][Br][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1] |
Cc1nc([C@@H](N)c2cc(Br)co2)c(Br)[nH]1 | 1,961,023,808 | [C][C][=N][C][Branch1][#C][C@@H1][Branch1][C][N][C][=C][C][Branch1][C][Br][=C][O][Ring1][=Branch1][=C][Branch1][C][Br][NH1][Ring1][=C] |
CC[C@@H](SC)C(=O)NC/C=C/CNC(=O)c1cccc(C)c1F | 1,298,347,839 | [C][C][C@@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][F] |
Cc1ccncc1NC(=O)[C@@H]1CC[C@@H]1CN | 1,940,073,168 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N] |
CC(=O)C[C@@H](O)c1ccsc1S(C)(=O)=O | 1,930,701,568 | [C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
CC[C@@H]1CNCCN1[C@@H]1COC(C)(C)C1 | 396,513,533 | [C][C][C@@H1][C][N][C][C][N][Ring1][=Branch1][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] |
C[C@@H]1CCC[C@](N)(C(=O)N2CCC[C@@H]2CF)C1 | 2,004,454,030 | [C][C@@H1][C][C][C][C@][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][F][C][Ring1][S] |
COC[C@]1(C)CCN(C(=O)/C=C/C2CC2)C1 | 493,151,440 | [C][O][C][C@][Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][/C][=C][/C][C][C][Ring1][Ring1][C][Ring1][=N] |
CC[C@@H](N[C@H](CO)CNC(=O)Cc1cccc(C)c1)c1ccccc1 | 1,448,895,752 | [C][C][C@@H1][Branch2][Ring1][=Branch2][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)(C)C#CC(=O)NC[C@@H]1CN(C(=O)CCC2CC2)CCO1 | 1,064,993,232 | [C][C][Branch1][C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][C][O][Ring1][=N] |
NC(=O)[C@H]1CCCCC[C@H]1NC(=O)c1ccc(-c2cnco2)cc1 | 342,658,915 | [N][C][=Branch1][C][=O][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O] |
CN[C@H](CC1(COC)CC1)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C | 1,990,583,487 | [C][N][C@H1][Branch1][N][C][C][Branch1][Ring2][C][O][C][C][C][Ring1][=Branch1][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][C] |
NN[C@H](c1ccncc1)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 | 1,947,633,468 | [N][N][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][Branch2][Ring1][#Branch1] |
NC(=O)c1cccc(Oc2ccc(NC(=O)C3(C(F)F)CC3)cn2)c1 | 1,415,717,468 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch1][C][=N][Ring1][#C][=C][Ring2][Ring1][=Branch1] |
C=CCS(=O)(=O)CCn1c(C2CCCC2)nnc1N(C)[C@H](C)[C@H](C)S(C)(=O)=O | 1,722,726,344 | [C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
CN[C@@H](c1cc(Cl)c(Cl)s1)c1cccc2c1OCCC2 | 2,156,095,730 | [C][N][C@@H1][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][S][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][=Branch1] |
C[C@@H](N)c1nc(OC[C@]23C[C@H](CO2)C3)cs1 | 2,245,229,159 | [C][C@@H1][Branch1][C][N][C][=N][C][Branch1][#C][O][C][C@][C][C@H1][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1][=C][S][Ring1][=N] |
CC[C@]1(C)N(C(=O)OC(C)(C)C)CC[C@]1(O)[C@@H](NC)c1ccc[nH]1 | 2,300,004,108 | [C][C][C@][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][=N][Branch1][C][O][C@@H1][Branch1][Ring1][N][C][C][=C][C][=C][NH1][Ring1][Branch1] |
C[C@@H](CNC(=O)c1ccc(Cl)o1)CNC(=O)[C@H](C)c1cccnc1 | 1,451,501,922 | [C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCCc1nc(C2=CCC[C@@H]2N)ns1 | 1,892,919,302 | [C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][C][C@@H1][Ring1][Branch1][N][=N][S][Ring1][O] |
COc1nn(C)cc1CN1C[C@@H]2C[C@@H]2[C@@H]2C[C@H]21 | 2,005,804,632 | [C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][C][C@H1][Ring1][Ring1][Ring1][Branch2] |
CN(C)CC1CC(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C23CC3)C1 | 2,016,360,127 | [C][N][Branch1][C][C][C][C][C][C][Branch2][Ring1][=N][N][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][Ring1][Ring1][C][Ring2][Ring1][Ring2] |
C[C@H](C[C@H]1CCOC1)NC(=O)N(C)Cc1nc2c(s1)CCCC2 | 675,319,095 | [C][C@H1][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
Cc1ccc(N2CCOC[C@H](O)C2)c(C=O)c1 | 399,968,242 | [C][C][=C][C][=C][Branch1][=N][N][C][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][Branch1][Ring1][C][=O][=C][Ring1][S] |
Cc1nsc(CN[C@@H]2C[C@H](C)NC[C@H]2C)n1 | 2,242,849,431 | [C][C][=N][S][C][Branch1][#C][C][N][C@@H1][C][C@H1][Branch1][C][C][N][C][C@H1][Ring1][#Branch1][C][=N][Ring1][#C] |
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCc3cc4n(n3)CCCO4)cc2)C[C@@H](C)O1 | 560,606,285 | [C][C@H1][C][N][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=N] |
Cc1cccc(N2CCN(CCC(=N)N)CC2)c1 | 19,485,299 | [C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][C][N][Branch1][Branch2][C][C][C][=Branch1][C][=N][N][C][C][Ring1][O][=C][Ring1][P] |
CN(CCCNC(=O)C1CCC1)C(=O)C(=O)NCc1cccc(NC(=O)[C@H]2CCCO2)c1 | 560,637,254 | [C][N][Branch1][#C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=C] |
CC(C)(C)[C@H](CNC(=O)[C@@H]1CCCC2(CC2)C1)NC(=O)C(F)F | 1,511,745,728 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][F][F] |
COC[C@@]1([C@@H](O)c2ccccc2O)CCCO1 | 1,943,043,970 | [C][O][C][C@@][Branch1][=C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][=C] |
CN(c1ncc(CO)o1)[C@H]1CCOC(C)(C)C1 | 1,998,433,555 | [C][N][Branch1][N][C][=N][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
CCn1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4cnc5cc(C)ccn45)[C@H]3C2)n1 | 1,790,487,084 | [C][C][N][C][=C][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][=C] |
C=CCn1cc(C(=O)N[C@@H]2CCC[C@H](NCc3nnc(C)o3)C2)nn1 | 981,373,957 | [C][=C][C][N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch1][=N][N][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][=C][N][=N][Ring2][Ring1][=Branch1] |
Cc1csc(CC2(O)CCN(C(=O)c3cc(Br)c(F)cc3O)CC2)n1 | 1,632,658,928 | [C][C][=C][S][C][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2] |
NC(=O)c1c(Br)cccc1OCCC1(N)CCCCC1 | 686,917,994 | [N][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][Branch1][C][N][C][C][C][C][C][Ring1][#Branch1] |
C[C@@H](Sc1nncn1C)C(=O)NCc1ccccc1OCC(=O)NC[C@H]1CCCO1 | 484,034,004 | [C][C@@H1][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1] |
CSCC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC[C@H](C)CO | 491,834,879 | [C][S][C][C][C@@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][O] |
NCCN(CC1CC1)C1[C@H]2CCC[C@H]1CN(Cc1ccccc1)C2 | 2,002,474,672 | [N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
C[C@@H](C(=O)NCCCC1(N)CC1)C1CCC1 | 1,875,820,516 | [C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][C][C][Ring1][Ring2][C][C][C][C][Ring1][Ring2] |
COc1ccccc1[C@@H]1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H]2OCCC2(C)C)C1 | 1,504,392,747 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Ring1][O][C][C@H1][O][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][Ring2][Ring1][Branch2] |
FC[C@]12C[C@](NCC[C@@H]3CC3(F)F)(CO1)C2 | 1,993,871,187 | [F][C][C@][C][C@][Branch1][=N][N][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][Branch1][Branch1][C][O][Ring1][=N][C][Ring1][=C] |
CCNC[C@@H]1CCN1C[C@@H](OC)C1CCC1 | 692,829,162 | [C][C][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C@@H1][Branch1][Ring1][O][C][C][C][C][C][Ring1][Ring2] |
Cc1ccn2c(CN3CCN(C(=O)c4c[nH]nc4-c4ccc(F)cc4)CC3)c(C)nc2c1 | 217,993,360 | [C][C][C][=C][N][C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=C][Branch1][C][C][N][=C][Ring2][Ring1][O][C][=Ring2][Ring1][#C] |
C[C@@H]1C[C@@H](NCCCC(C)(C)C)CN1C(=O)c1cn2cccnc2n1 | 1,734,421,747 | [C][C@@H1][C][C@@H1][Branch1][=N][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] |
CS(=O)(=O)CCCC[C@@H](N)c1cc(Br)ccc1I | 688,154,106 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C@@H1][Branch1][C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][I] |
COCC[C@@](C)(N)Cc1cc(C)n(C)n1 | 688,057,610 | [C][O][C][C][C@@][Branch1][C][C][Branch1][C][N][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1] |
CCc1cc(C(=O)NC[C@@H]2CCN(C(=O)[C@@H](C)CC(N)=O)[C@H]2c2cccnc2)n(C)n1 | 1,810,921,077 | [C][C][C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][Branch1][C][N][=O][C@H1][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][=N] |
C[C@@H]1SC[C@H](C(=O)O)N1C(=O)CC1(C)CC1 | 401,209,186 | [C][C@@H1][S][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2] |
Cc1cc(C)n(CCC(=O)N(Cc2ccccc2)[C@H]2CCOC2)n1 | 1,850,525,752 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][O][C][Ring1][Branch1][N][=Ring2][Ring1][#Branch1] |
O=Cc1cccc(-c2ccc(Cl)c(-c3nc4ccc(SC(F)(F)F)cc4[nH]3)c2)c1 | 587,048,763 | [O][=C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][NH1][Ring1][=C][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O] |
CN(C(=O)[C@]12CNC[C@@]1(C)C2)[C@H]1CCC2(CC2)C1 | 2,078,413,640 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@][C][N][C][C@@][Ring1][Branch1][Branch1][C][C][C][Ring1][#Branch1][C@H1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][#Branch1] |
CC(F)(F)COC(=O)Cc1ccccc1CN | 703,597,440 | [C][C][Branch1][C][F][Branch1][C][F][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N] |
CO[C@@H]1CC[C@@H]2CN([C@@H](CN)c3ccc(Br)s3)C[C@H]21 | 2,087,924,139 | [C][O][C@@H1][C][C][C@@H1][C][N][Branch1][S][C@@H1][Branch1][Ring1][C][N][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][C@H1][Ring1][=C][Ring1][P] |
C[C@H]1C[C@@H]1C(=O)N(C)[C@H](C)CNCc1ccn(-c2ccccc2F)n1 | 1,405,855,691 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring1][N] |
COC(=O)C(C)(C)c1ccc(NC(=O)CNS(=O)(=O)c2c[nH]c3ncccc23)cc1 | 513,466,808 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] |
C[C@H](N[C@@H]([C@H](C)O)C(F)(F)F)c1ccnn1Cc1ccccc1 | 1,994,382,329 | [C][C@H1][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC1(CC(=O)N2CCCC[C@@H]2[C@@H](C)O)CC1 | 1,942,769,504 | [C][O][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][C][C][O][C][C][Ring1][#C] |
c1cnc(CNc2nccc3nc[nH]c23)nc1 | 714,232,631 | [C][=C][N][=C][Branch1][S][C][N][C][=N][C][=C][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][N][=C][Ring1][P] |
CC[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]1(O)[C@@H](C(=O)OC)C(C)C | 1,987,783,904 | [C][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][C][O][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] |
CC(C)(C)C1CCC(CC(=O)NCCCNC(=O)c2cn[nH]c2)CC1 | 1,349,756,324 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][C][Ring2][Ring1][Branch1] |
CC(=O)c1ccc(CNC(=O)c2n[nH]c(C)c2C(F)(F)F)nc1C | 828,211,748 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][Ring2][C] |
CC(C)(C)OC(=O)N1CC(C)(C)[C@@H]1[C@H](O)c1cccc2ccsc12 | 1,944,091,861 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=C][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1] |
C#CCN1C[C@H](NC(=O)c2cnn(C)c2C(F)F)C(C)(C)C1 | 977,474,281 | [C][#C][C][N][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][F][F][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1] |
CC(C)c1ccc(C(=O)NC2(CNC(=O)C3CC=CC3)CC2)cn1 | 1,759,883,152 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][C][Ring1][N][C][=N][Ring2][Ring1][Branch1] |
O=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)CCc4cccs4)CC3)cc2N1 | 521,798,133 | [O][=C][C][O][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2][N][Ring2][Ring1][N] |
Cc1ocnc1CCN[C@@H]1CNC12CCCCC2 | 2,072,183,234 | [C][C][O][C][=N][C][=Ring1][Branch1][C][C][N][C@@H1][C][N][C][Ring1][Ring2][C][C][C][C][C][Ring1][=Branch1] |
COCCC(=O)NC[C@@H](NC(=O)C[C@@H]1C=CCCC1)C1CCCC1 | 1,689,691,371 | [C][O][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] |
Cc1cnn(CCC(=O)N2C[C@@H](NCCCC3CCC3)C[C@H]2C)c1 | 1,725,602,935 | [C][C][C][=N][N][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][O][N][C][C][C][C][C][C][C][Ring1][Ring2][C][C@H1][Ring1][=N][C][C][=Ring2][Ring1][#Branch1] |
CCC(C)=CCN1C[C@@]2(CCCNC2)CC1=O | 2,300,891,414 | [C][C][C][Branch1][C][C][=C][C][N][C][C@@][Branch1][Branch2][C][C][C][N][C][Ring1][=Branch1][C][C][Ring1][#Branch2][=O] |
CC[C@@H](F)C(=O)N[C@@H]1CC12CCN(C(=O)c1ccccc1F)CC2 | 1,429,911,099 | [C][C][C@@H1][Branch1][C][F][C][=Branch1][C][=O][N][C@@H1][C][C][Ring1][Ring1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] |
C[C@@](CO)(NC(=O)Cc1cc(Cl)cc(Cl)c1)C(F)(F)F | 2,240,887,251 | [C][C@@][Branch1][Ring1][C][O][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F] |
COCCc1ccccc1NC(=O)C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1 | 466,812,889 | [C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S] |
COCc1nc(C(=O)N[C@@H]2CC(C)(C)Oc3ccc(F)cc32)co1 | 650,577,616 | [C][O][C][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][=N][=C][O][Ring2][Ring1][Branch1] |
CCN[C@H]1CC[C@H]1N=c1cc[nH]c(C)c1C | 1,993,616,254 | [C][C][N][C@H1][C][C][C@H1][Ring1][Ring2][N][=C][C][=C][NH1][C][Branch1][C][C][=C][Ring1][#Branch1][C] |
FCCCCCOC[C@@H]1CC[C@@H]2CNC[C@@H]2O1 | 2,251,224,574 | [F][C][C][C][C][C][O][C][C@@H1][C][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][O][Ring1][=Branch2] |
N=C1NCCN1CC(=O)NC[C@H]1CCN(C(=O)/C=C/c2ccccc2)[C@@H]1c1cccnc1 | 1,807,112,140 | [N][=C][N][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)N[C@H]2CC(=O)N3CCCC[C@@H]23)c1 | 510,554,360 | [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][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] |
N#Cc1cc(Br)ccc1N1CC(C(=O)N2CCC[C@@H](Cc3nn[nH]n3)C2)C1 | 1,595,947,809 | [N][#C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch2][C][C][N][=N][NH1][N][=Ring1][Branch1][C][Ring1][N][C][Ring2][Ring1][C] |
CO[C@H](CN[C@H]1C[C@@H](NC(=O)C2=CCCC2)C1)Cc1ccccc1 | 1,366,152,633 | [C][O][C@H1][Branch2][Ring1][#Branch1][C][N][C@H1][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Branch1][C][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCC1(Cn2c(-c3ccc(C)o3)nnc2N(C)[C@H]2CCS(=O)(=O)C2)CCCCC1 | 1,518,788,267 | [C][O][C][C][Branch2][Ring2][=Branch1][C][N][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][C][C][C][Ring2][Ring1][O] |
C[C@H](CN)CNC(=O)C1C2(CCC2)C12CCC2 | 2,024,458,451 | [C][C@H1][Branch1][Ring1][C][N][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
CC(C)[C@H](N)C(=O)NCC=Cc1ccccc1 | 1,951,308,569 | [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CO[C@@H]1[C@H](C)[C@@H](Nc2ccc(C(=O)NC3CCCC3)nn2)C1(C)C | 538,292,292 | [C][O][C@@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][=N][Ring1][=C][C][Ring2][Ring1][Ring2][Branch1][C][C][C] |
COCCN[C@H](C)[C@@H]1CCN(C(=O)C2(c3ccccc3F)CCC2)C1 | 1,724,554,054 | [C][O][C][C][N][C@H1][Branch1][C][C][C@@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][O][C][Ring2][Ring1][C] |
FC(F)(F)C(F)(F)CCNCC1COC1 | 1,961,316,376 | [F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][C][N][C][C][C][O][C][Ring1][Ring2] |
CO[C@@H]1C[C@@H]1CN(C)[C@@H](CC(=N)NO)C(C)C | 2,014,567,719 | [C][O][C@@H1][C][C@@H1][Ring1][Ring1][C][N][Branch1][C][C][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=N][N][O][C][Branch1][C][C][C] |
CC[C@](C)(O)CNC[C@@H]1C[C@H]2C=C[C@@H]1C2 | 1,962,246,860 | [C][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][C@@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1] |
C=CCNC(=O)NC(=O)CN1C[C@H]2C(NC(=O)C3(CCC)CC3)[C@@H]2C1 | 1,114,808,362 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C][C@H1][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][C][C][C][Ring1][=Branch1][C@@H1][Ring1][N][C][Ring1][#C] |