smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN(CCN[C@H]1CCOC1)C[C@H]1C[C@@H](F)C1 | 1,905,063,693 | [C][N][Branch1][O][C][C][N][C@H1][C][C][O][C][Ring1][Branch1][C][C@H1][C][C@@H1][Branch1][C][F][C][Ring1][Branch1] |
C[C@H]1C[C@H](C)CC[C@H]1Nc1nnc(N)o1 | 235,333,309 | [C][C@H1][C][C@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=N][N][=C][Branch1][C][N][O][Ring1][=Branch1] |
COC[C@@H]1CCCCN(C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)C1 | 364,122,801 | [C][O][C][C@@H1][C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=N][C][Ring2][Ring1][=Branch1] |
CCCCOc1cn(CCCN(CC)CC)c(CNc2ccc(Nc3ccccc3)cc2)cc1=O | 1,871,112,034 | [C][C][C][C][O][C][=C][N][Branch1][O][C][C][C][N][Branch1][Ring1][C][C][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][Ring2][Ring1][=N][=O] |
CC(C)SCC(=O)N(C)CCN(C)c1ccc(C#N)cn1 | 1,105,331,207 | [C][C][Branch1][C][C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] |
O=c1sccn1C[C@@H](F)C1CCNCC1 | 1,959,575,890 | [O][=C][S][C][=C][N][Ring1][Branch1][C][C@@H1][Branch1][C][F][C][C][C][N][C][C][Ring1][=Branch1] |
CN1C[C@H](CN[C@@H]2CCCSCC2)OC1=O | 692,451,857 | [C][N][C][C@H1][Branch1][N][C][N][C@@H1][C][C][C][S][C][C][Ring1][#Branch1][O][C][Ring1][=C][=O] |
C1=C[C@H](CN2CC[C@@H]3[C@@H](CCCN3Cc3ccccc3)C2)NCC1 | 2,011,318,186 | [C][=C][C@H1][Branch2][Ring1][O][C][N][C][C][C@@H1][C@@H1][Branch1][S][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][N][C][C][Ring2][Ring1][Branch2] |
O=C1NCCCC[C@@H]1N[C@@H]1C(F)(F)C12CC2 | 1,985,671,969 | [O][=C][N][C][C][C][C][C@@H1][Ring1][#Branch1][N][C@@H1][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch1][C][C][Ring1][Ring1] |
Ic1ccc2nc([C@H]3CC34CCC4)cn2n1 | 2,243,636,257 | [I][C][C][=C][C][=N][C][Branch1][O][C@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][=C][N][Ring1][O][N][=Ring1][#C] |
C=CC[C@H](NC(=O)c1ccnn1CC1CCC1)C(=O)OCC | 1,332,001,493 | [C][=C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][O][C][C] |
COC(=O)CS(=O)(=O)Cc1ccc(CNC(=O)C[C@@H](C)NC(=O)C2CCCC2)cc1 | 1,622,781,952 | [C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] |
CC#CCNCC[C@@H]1CN(C(=O)[C@H](C)NS(C)(=O)=O)C[C@H]1C | 1,104,724,896 | [C][C][#C][C][N][C][C][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C@H1][Ring1][=C][C] |
CC[C@]1(C)CN[C@@]2(CN(C)C(C)(C)C2)O1 | 1,927,839,464 | [C][C][C@][Branch1][C][C][C][N][C@@][Branch1][S][C][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][O][Ring1][=N] |
C[C@@H](NC(=O)N(C)C1CCNCC1)C1(F)CC1 | 1,999,590,144 | [C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][C][Ring1][=Branch1][C][Branch1][C][F][C][C][Ring1][Ring2] |
C#Cc1ccccc1CC(=O)N1CC([C@@H](C)NC(=O)[C@H]2C[C@@H]2C)C1 | 1,006,622,969 | [C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][S][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][C][Ring1][=N] |
CN[C@@H]1C[C@@H](COC)C[C@@H]1c1cnc(C)n1C | 698,837,337 | [C][N][C@@H1][C][C@@H1][Branch1][Ring2][C][O][C][C][C@@H1][Ring1][Branch2][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C] |
COCC(N)(COC)C[C@H]1CC1(C)C | 1,933,771,982 | [C][O][C][C][Branch1][C][N][Branch1][Ring2][C][O][C][C][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
CC(C)CC(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)c1cc(C#N)c[nH]1 | 996,004,020 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1] |
Cc1sc(=O)n(CCC(=O)OCCOc2ccc(F)cc2)c1C | 734,594,536 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][Branch1][C] |
C[C@@H]1OCC[C@]1(CN)N1CC[C@H]1c1ccccc1 | 2,051,454,529 | [C][C@@H1][O][C][C][C@][Ring1][Branch1][Branch1][Ring1][C][N][N][C][C][C@H1][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1nc([C@H]2CCCN(C(=O)C(=O)NCc3cccc(NC(=O)[C@H]4CCCO4)c3)C2)n[nH]1 | 552,157,249 | [C][C][=N][C][Branch2][Ring2][=N][C@H1][C][C][C][N][Branch2][Ring1][P][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][C][Ring2][Ring1][#Branch2][=N][NH1][Ring2][Ring1][#C] |
CCc1ccccc1C(=O)N[C@H](CC)CNC(=O)[C@H](OC)C1CCC1 | 1,499,230,099 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][O][C][C][C][C][C][Ring1][Ring2] |
C[C@@H](O)CCCNC[C@H]1C[C@H](NC(=O)c2conc2C2CCCC2)C1 | 1,725,358,721 | [C][C@@H1][Branch1][C][O][C][C][C][N][C][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring1][P] |
CNCCN(C)C(=O)N(C)[C@H]1C[C@@H]2CC[C@@H]2C1 | 2,016,097,733 | [C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1] |
CC1(C)C[C@H](CCNCC=C(F)F)C(=O)N1 | 2,243,782,230 | [C][C][Branch1][C][C][C][C@H1][Branch1][O][C][C][N][C][C][=C][Branch1][C][F][F][C][=Branch1][C][=O][N][Ring1][#C] |
CN[C@H](CCCF)[C@H](O)[C@@]12CCC[C@H]1OCC2 | 1,913,241,267 | [C][N][C@H1][Branch1][Branch1][C][C][C][F][C@H1][Branch1][C][O][C@@][C][C][C][C@H1][Ring1][Branch1][O][C][C][Ring1][Branch2] |
CCCn1cnc(C2(N)C[C@@H]3CC[C@H](C2)O3)c1 | 1,948,731,694 | [C][C][C][N][C][=N][C][Branch2][Ring1][C][C][Branch1][C][N][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][O][Ring1][=Branch1][=C][Ring1][=C] |
O=C(Nc1cccc2c1CN(c1nccs1)C2)N[C@@H]1CC2(CCCC2)Oc2ccccc21 | 534,759,595 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][#Branch2][N][C@@H1][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] |
CSCCC(=O)N(CCNC(=O)[C@@H](C)c1ccsc1)C1CC1 | 1,387,542,127 | [C][S][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
Clc1nc2c(c(-n3cccn3)n1)SCC2 | 307,316,085 | [Cl][C][=N][C][=C][Branch1][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O][S][C][C][Ring1][N] |
CCCCN(Cc1ccc(OC)c(Br)c1)[C@@H](C)CC | 70,139,093 | [C][C][C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2][C@@H1][Branch1][C][C][C][C] |
N#CCN1CCC[C@H](NC(=O)c2onc3c2CCCC3)CC1 | 1,052,557,050 | [N][#C][C][N][C][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] |
COc1cncc(CN[C@H](C)c2cccnc2)n1 | 625,293,602 | [C][O][C][=C][N][=C][C][Branch1][#C][C][N][C@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][S] |
CC1(C)CNC[C@H]1CN1C[C@H]2CC[C@@H](C2)C1 | 711,240,568 | [C][C][Branch1][C][C][C][N][C][C@H1][Ring1][=Branch1][C][N][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2] |
COCc1ccc([C@@]2(N)CCCN(C(=O)OC(C)(C)C)CC2)nc1 | 2,021,871,225 | [C][O][C][C][=C][C][=C][Branch2][Ring1][N][C@@][Branch1][C][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C][N][=C][Ring2][Ring1][Branch1] |
C[C@H](C(=O)N[C@@H]1CCN(C(=O)C2CC2)CC(C)(C)C1)C(F)(F)F | 1,414,336,053 | [C][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F] |
C[C@H]1CCc2ccccc2[C@H]1Nc1ccc(Br)c(O)c1 | 2,370,352,132 | [C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Ring1][Branch2] |
COCc1cccc(C(=O)c2cscc2OCc2ccccc2)c1 | 1,950,322,174 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] |
C[C@@H]1C[C@@H](O[C@@H](Cc2ccccc2)C(=O)O)CN1 | 2,084,581,058 | [C][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][N][Ring1][P] |
Cc1csc(CNC[C@H]2CC(F)(F)C(=O)O2)c1Br | 2,039,314,457 | [C][C][=C][S][C][Branch2][Ring1][Ring2][C][N][C][C@H1][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O][Ring1][Branch2][=C][Ring1][S][Br] |
COc1nccc(C)c1CN[C@H](C)[C@@H]1CCNC1 | 2,063,414,113 | [C][O][C][=N][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C@H1][Branch1][C][C][C@@H1][C][C][N][C][Ring1][Branch1] |
CCOC(=O)C[C@@H](NC(=O)CC1CSC1)c1ccc(F)cc1F | 899,648,979 | [C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][S][C][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
COc1ccc(OCCCC(=O)OC2CCC(NC(C)=O)CC2)cc1 | 586,485,551 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] |
COc1cccc(C[C@]2(C(=O)O)CCN(C(=O)OC(C)(C)C)C2)c1 | 302,993,501 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch1] |
CN1CC[C@@H]2[C@@H](CCN2CCC2COC2)C1 | 1,980,965,758 | [C][N][C][C][C@@H1][C@@H1][Branch1][=C][C][C][N][Ring1][Branch1][C][C][C][C][O][C][Ring1][Ring2][C][Ring1][#C] |
COc1cc(C)nc(NNC(=O)NO[C@H]2CCCCO2)n1 | 274,867,355 | [C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][P][N][N][C][=Branch1][C][=O][N][O][C@H1][C][C][C][C][O][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] |
C[C@@H](NC(=O)c1cccn(Cc2ccccc2)c1=O)C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 | 1,862,022,684 | [C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] |
CCCC(=O)NC[C@@H]1CCCN(c2nnc(CN3CCCC3=O)n2CCCC(C)(C)C)C1 | 1,546,830,410 | [C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=Branch2] |
Cc1cccn2cc(-c3ccc(NC(=O)c4cc(NC(=O)N(C)C)ccc4Cl)cc3)nc12 | 503,915,164 | [C][C][=C][C][=C][N][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][Cl][C][=C][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][#C][Ring2][Ring1][O] |
COc1ccc([C@H](O)C(=O)N[C@H]2CCc3nc(NC(=O)[C@H]4CCC(=O)N4)sc3C2)cc1 | 1,814,398,999 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][S][C][=Ring1][=C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N] |
Cc1ccc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4n[nH]c(C5CC5)c4F)C[C@@H]32)cn1 | 1,785,395,649 | [C][C][=C][C][=C][Branch2][Ring2][N][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][Branch2][F][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][#C] |
CC(C)C[C@H]1C[C@H]1NCc1nc[nH]c1CO | 1,995,508,806 | [C][C][Branch1][C][C][C][C@H1][C][C@H1][Ring1][Ring1][N][C][C][N][=C][NH1][C][=Ring1][Branch1][C][O] |
C[C@@H](O)c1cnc(N2CC3(F)CC2C3)s1 | 1,960,698,216 | [C][C@@H1][Branch1][C][O][C][=C][N][=C][Branch1][=C][N][C][C][Branch1][C][F][C][C][Ring1][=Branch1][C][Ring1][Branch1][S][Ring1][N] |
COC(=O)C[C@@H](C)C(=O)c1cncc(C)c1 | 2,246,329,477 | [C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1] |
CCC(CC)C(=O)N(C)[C@@H]1CNCC[C@H]1C | 1,978,233,534 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][N][C][C][C@H1][Ring1][=Branch1][C] |
CCCCn1c(N)c(N(CC)C(=O)COC(=O)/C=C\c2ccc(O)cc2)c(O)nc1=O | 748,654,490 | [C][C][C][C][N][C][Branch1][C][N][=C][Branch2][Ring1][=N][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C][Ring2][Ring1][#Branch2][=O] |
CC(C)C[C@H](CNC(=O)OC(C)(C)C)C(=O)N1CCC[C@@](C)(O)C1 | 152,953,893 | [C][C][Branch1][C][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2] |
CN(CC1(C)CCC1)c1cc(Br)cnc1C(=N)NO | 2,111,323,553 | [C][N][Branch1][O][C][C][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][C][=Branch1][C][=N][N][O] |
NC[C@@H](COc1c(N)cnc2ccc(Br)cc12)C1CC1 | 2,198,885,601 | [N][C][C@@H1][Branch2][Ring1][#Branch1][C][O][C][=C][Branch1][C][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][N][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
Cc1cc(C(=O)N[C@@H](C)CCCNC(=O)c2occ3c2CCC3)co1 | 1,280,813,737 | [C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][Branch1][=C][O][Ring2][Ring1][Branch2] |
CC/C=C(\C)C(=O)NC1C[C@@H]2CC[C@H](C1)N2C(=O)c1nc(C)oc1C | 1,525,189,411 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C] |
CCN(CC1CCN(c2ccccn2)CC1)C(=O)Nc1ccc(-c2nc(C)cs2)cc1 | 438,136,528 | [C][C][N][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][N] |
CCCCOCCN[C@@H]1CCn2ccnc2C1 | 2,000,931,396 | [C][C][C][C][O][C][C][N][C@@H1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2] |
CC(C)Oc1cccc([C@H](C)NC(=O)NC2CCN(c3nc4ccccc4s3)CC2)c1 | 514,123,083 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][O] |
C[C@H](CC(=O)N(C)CCN(C)C(=O)[C@@H]1C[C@H]1C1CC1)C(F)(F)F | 1,452,148,384 | [C][C@H1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F] |
Cc1cc(C(=O)N2CC[C@]23CCCC(C)(C)C3)oc1Br | 1,875,950,525 | [C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C@][Ring1][Ring2][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][O][C][=Ring2][Ring1][C][Br] |
CCN(CC)S(=O)(=O)N[C@@H]1CCCC[C@@H]1Oc1cccc(C)c1 | 435,124,224 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] |
CC1(C)CC[C@@H]1C(=O)N[C@H]1C[C@@H](O)C12CCC2 | 619,073,960 | [C][C][Branch1][C][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring2] |
C[C@@H](OC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)C(=O)N1CC(=O)Nc2ccccc21 | 18,523,563 | [C][C@@H1][Branch2][Ring1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] |
C=C[C@@](C)(CC)C(=O)NC[C@H]1CN(C(=O)c2cocn2)CCO1 | 1,064,970,891 | [C][=C][C@@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][C][O][Ring1][=N] |
Cn1nnc(C(=O)N2CCCN(C(=O)C3[C@H]4CCC[C@H]34)CC2)n1 | 940,651,799 | [C][N][N][=N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C@H1][C][C][C][C@H1][Ring1][=Branch1][Ring1][Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] |
O=C([C@H]1CC12CCCC2)N1CC=CCN1 | 628,222,833 | [O][=C][Branch1][N][C@H1][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1][N][C][C][=C][C][N][Ring1][=Branch1] |
CN[C@H](c1ncccc1C)[C@@]1(O)CCC[C@@H](NC(=O)OC(C)(C)C)C1 | 2,043,392,750 | [C][N][C@H1][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C@@][Branch1][C][O][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
CC[C@H](C1CNC1)N(C)C[C@@H](OC)C1CC1 | 716,178,875 | [C][C][C@H1][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][N][Branch1][C][C][C][C@@H1][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1] |
CC[C@H](CNC(=O)Cc1cncc(C)c1)NC(=O)[C@@]1(C)CC=CCC1 | 1,285,080,880 | [C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][=C][C][C][Ring1][#Branch1] |
CCC1(CC)OCCC[C@]1(NC[C@H]1C[C@H](Br)C1)C(=O)O | 2,377,551,311 | [C][C][C][Branch1][Ring1][C][C][O][C][C][C][C@][Ring1][Branch2][Branch1][N][N][C][C@H1][C][C@H1][Branch1][C][Br][C][Ring1][Branch1][C][=Branch1][C][=O][O] |
Cc1nn(CCO)c(C)c1CN1CCC[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2=O)C1 | 1,325,853,432 | [C][C][=N][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][N][C][C][C][C@@H1][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][=O][C][Ring2][Ring1][Ring2] |
O=C1C[C@H](C(=O)NNc2cccc(F)c2)c2ccc(F)cc2N1 | 154,076,221 | [O][=C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1] |
CNC(=O)[C@@H]1CN(C(=O)C(=O)N2CC[C@@H](Cc3ccc(F)cc3)C2)c2ccccc2O1 | 523,046,915 | [C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][O] |
CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@@H](CNC(N)=O)C1 | 359,342,181 | [C][C][=Branch1][C][=O][N][C][S][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][Ring1][O] |
C=C[C@](C)(CC)C(=O)N(CCO)CCNC(=O)C[C@@H]1CCOC1 | 1,058,729,582 | [C][=C][C@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][O][C][Ring1][Branch1] |
Cc1cc(Sc2ncccn2)ccc1NC(=O)N[C@@H]1CCSc2c(F)cccc21 | 591,512,048 | [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@@H1][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O] |
Cc1nc([C@@H]2C[C@@H]3CC[C@H]2O3)nc(C)c1CCO | 2,310,609,308 | [C][C][=N][C][Branch1][N][C@@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][=N][C][Branch1][C][C][=C][Ring1][=C][C][C][O] |
C#CCC1(C(=O)N2C[C@@H]3C[C@@H]4CN(CCO)C[C@]3(C2)O4)CCOCC1 | 1,131,240,559 | [C][#C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][C][N][Branch1][Ring2][C][C][O][C][C@][Ring1][#Branch2][Branch1][Ring2][C][Ring1][=N][O][Ring1][#Branch2][C][C][O][C][C][Ring2][Ring1][=Branch1] |
CCCO[C@H]1CCCN([C@H]2CC[C@H]2CN)C1 | 1,991,910,296 | [C][C][C][O][C@H1][C][C][C][N][Branch1][=Branch2][C@H1][C][C][C@H1][Ring1][Ring2][C][N][C][Ring1][N] |
Cc1ncccc1[C@H](C)NC(=O)CC1(N)CCC1 | 2,056,512,151 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][N][C][C][C][Ring1][Branch1] |
Cc1ccccc1C(C)(C)C(=O)N[C@H](C)CN(C)C(=O)c1cc[nH]c1 | 1,510,610,409 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1] |
Cn1ncc(CCC(=O)NC2CN(C(=O)[C@@]3(C)CCOC3)C2)n1 | 1,416,056,810 | [C][N][N][=C][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][O][C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][=Branch1] |
NC1(c2csc(N3C[C@H]4C[C@H]4C3)n2)CCC1 | 1,992,373,220 | [N][C][Branch2][Ring1][Ring2][C][=C][S][C][Branch1][O][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][=N][Ring1][O][C][C][C][Ring1][#C] |
CN1C[C@H](C(=O)NCCNC(=O)C2C=CC=CC=C2)NC1=O | 1,522,682,717 | [C][N][C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][Ring2][=O] |
CC[C@H](OC)C(=O)N1C[C@H]2CCCC[C@]2(N)C1 | 2,003,632,558 | [C][C][C@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][N][C][Ring1][#Branch2] |
CC(C)n1nc(Br)cc1[C@@H](NN)c1ncoc1C1CC1 | 2,232,444,275 | [C][C][Branch1][C][C][N][N][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C@@H1][Branch1][Ring1][N][N][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
NC(=O)NCc1ccc(NC(=O)/C=C\c2c(F)cccc2F)cc1 | 255,292,555 | [N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][/C][=C][\C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1] |
COCC[C@H](C)[C@H](N)[C@H](CC(F)(F)F)NC(=O)OC(C)(C)C | 1,924,725,294 | [C][O][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN(C)CCOCC(=O)NCC1(NC(=O)C#CC(C)(C)C)CCC1 | 1,063,718,576 | [C][N][Branch1][C][C][C][C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][S][N][C][=Branch1][C][=O][C][#C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][=N] |
CCCN1CCC(NC(=O)C(=O)N[C@@H]2CCN(Cc3cc(OC)cc(OC)c3)C2)CC1 | 550,494,306 | [C][C][C][N][C][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch2][Ring1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring1][S][C][C][Ring2][Ring1][N] |
COC[C@@H](C)N(C)Cc1ccnc(CN)c1 | 82,668,368 | [C][O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][=N][C][Branch1][Ring1][C][N][=C][Ring1][Branch2] |
CCN[C@H](c1cncnc1)C12[C@@H](NC(=O)OC(C)(C)C)C3C[C@H]1[C@H]2C3 | 2,065,354,572 | [C][C][N][C@H1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@H1][Ring1][=N][C@H1][Ring1][=C][C][Ring1][Branch1] |
CCCO[C@@H]1[C@H](NC)C[C@H]1O[C@H](C)COC | 300,343,855 | [C][C][C][O][C@@H1][C@H1][Branch1][Ring1][N][C][C][C@H1][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][O][C] |