smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(C)N(CCCNC(=O)C(=O)N1C[C@H](C)O[C@@]2(CCCOC2)C1)C(=O)OC(C)(C)C | 804,615,523 | [C][C][Branch1][C][C][N][Branch2][Ring1][P][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@@][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][C][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cc(CC(=O)NCC[C@@H](N=c2cc[nH]c(C#N)n2)C(C)C)n[nH]1 | 1,115,317,266 | [C][C][=C][C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][=C][C][=C][NH1][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Branch1][C][C][C][=N][NH1][Ring2][Ring1][Branch2] |
CC(C(=O)N(CCCNC(=O)c1cncnc1C)C(C)C)=C1CCC1 | 1,581,579,786 | [C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][=C][C][C][C][Ring1][Ring2] |
CN(C)CCCON[C@@H](C1CC1)C(F)(F)F | 1,992,031,530 | [C][N][Branch1][C][C][C][C][C][O][N][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F] |
Cc1ccc(CCC(=O)NC[C@H](C)NC(=O)[C@@H]2C[C@H]2C2CC2)c(C)c1 | 1,448,093,288 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] |
CC(C)Cn1cc(C(=O)NN(C)[C@H](C)CO)cn1 | 823,935,704 | [C][C][Branch1][C][C][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][N][N][Branch1][C][C][C@H1][Branch1][C][C][C][O][C][=N][Ring1][=C] |
C#CCC[C@@H](O)CNC(=O)NCc1ccnc(SCC)c1 | 798,461,942 | [C][#C][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Ring2][S][C][C][=C][Ring1][=Branch2] |
CCN[C@@](CC)(CO)CN(CC1CC1)C(C)C | 2,026,454,609 | [C][C][N][C@@][Branch1][Ring1][C][C][Branch1][Ring1][C][O][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][C] |
CCc1cccc(CC(=O)NC[C@H](CC)NC(=O)[C@@H]2CC2(C)C)c1 | 1,432,731,282 | [C][C][C][=C][C][=C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] |
COc1cc(C)c(N[C@@H]2CCN[C@@H]3CC[C@@H]32)cn1 | 2,057,589,159 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][=C][N][C@@H1][C][C][N][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring1][Branch2][C][=N][Ring1][S] |
CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)CCc1ncc(-c2ccc(C)cc2)o1 | 521,241,386 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring1][N] |
CO[C@]1(C)C[C@H]1NC(=O)C=Cc1cccc(N)c1 | 1,912,060,710 | [C][O][C@][Branch1][C][C][C][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] |
CCOc1cc(C)cc(OCCNC)n1 | 1,961,025,768 | [C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][=Branch1][O][C][C][N][C][=N][Ring1][N] |
Cc1cc(OC(C)C)nc(O[C@H]2CC[C@@H]2N)n1 | 1,998,342,413 | [C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][O][C@H1][C][C][C@@H1][Ring1][Ring2][N][=N][Ring1][S] |
C[C@H](NC(C(C)(C)C)C(C)(C)C)c1cncc(Br)c1 | 2,266,823,283 | [C][C@H1][Branch2][Ring1][Branch1][N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
C[C@@H](OCc1ccncc1)C(=O)NC1CN(CCC2CCCCC2)C1 | 1,404,813,771 | [C][C@@H1][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N] |
CC[C@@H](NC(=O)N1CCCO[C@@H](CNC(=O)OC(C)(C)C)C1)c1ccc2c(c1)OCCO2 | 1,675,624,363 | [C][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C][C][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
CCOCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCc2c(cccc2OC)C1 | 460,712,811 | [C][C][O][C][C][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][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][N] |
C[C@H]1C[C@@H](C(=O)N(C)CCNCCCc2cccc(F)c2)CCN1C | 1,493,669,770 | [C][C@H1][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][N][Ring2][Ring1][#Branch1][C] |
C[C@@H](CO)C1CCN(c2cccnn2)CC1 | 651,430,565 | [C][C@@H1][Branch1][Ring1][C][O][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][N] |
NC(=O)NCCC(=O)N[C@H]1[C@H]2C[C@H]1N(C(=O)CC1CCC1)C2 | 1,431,955,889 | [N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][Ring1][N] |
COc1ccc(S(C)(=O)=O)cc1COC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1 | 789,521,720 | [C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#C] |
CSC1([C@@H](O)C(=O)c2ccc(C)cn2)CC1 | 1,977,251,606 | [C][S][C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][C][Ring1][=C] |
CS[C@H]1CCN(C[C@H]2CC(=O)N(C(=O)CC3CCCCC3)C2)C1 | 1,856,170,507 | [C][S][C@H1][C][C][N][Branch2][Ring1][O][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Branch1] |
CCCc1[nH]ccc1C(=O)N(CCC)CCNC(=O)[C@@H]1CC1(C)C | 1,455,801,249 | [C][C][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
C[C@@H]1CC(=NNC(=O)CCNC(=O)OC(C)(C)C)C[C@@H](C)C1 | 779,807,267 | [C][C@@H1][C][C][=Branch2][Ring1][#Branch1][=N][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C][Ring2][Ring1][Branch1] |
C[C@@H]1CN(C(=O)C(=O)NC[C@@H]2CSCCN2Cc2ccccc2)C[C@]2(CCOC2)O1 | 685,354,399 | [C][C@@H1][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][S][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][O][Ring2][Ring1][=N] |
Cn1cnn(CCC(=O)N2CC[C@](CO)(C(F)(F)F)C2)c1=O | 1,774,185,921 | [C][N][C][=N][N][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][Ring2][Ring1][Ring2][=O] |
C[C@@H]1CCCc2nc(S(=O)(=O)NCc3cc(F)ccc3F)cn21 | 584,280,340 | [C][C@@H1][C][C][C][C][=N][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][N][Ring2][Ring1][C][Ring2][Ring1][=Branch1] |
CN(C)c1ccc([N+](=O)[O-])c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2cccnc2C(N)=O)c1 | 1,794,564,139 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring2][Branch1][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][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][#C] |
CC(C)=CCCNC(=O)Nc1ccc(=O)n(C)c1 | 276,664,336 | [C][C][Branch1][C][C][=C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2] |
CC[C@@H](O)COc1cccc(F)c1C(=O)O | 233,909,424 | [C][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
C[C@]1(NC(=O)c2coc(C3CC3)n2)CCN(CC(=O)NCC#N)C1 | 1,754,680,783 | [C][C@][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][N][Branch1][#Branch2][C][C][=Branch1][C][=O][N][C][C][#N][C][Ring2][Ring1][#Branch1] |
CC(=O)N1CCc2cc(S(=O)(=O)N3[C@H](C(=O)OC(C)(C)C)C[C@@H]4CCCC[C@H]43)ccc21 | 476,623,090 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][N] |
COC(OC)[C@@H](C)NC(=O)c1ccc(Br)c(F)c1C | 854,465,113 | [C][O][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C] |
CC12COC(CN[C@H]3CCCCNCC3)(C1)C2 | 2,250,530,760 | [C][C][C][O][C][Branch1][=N][C][N][C@H1][C][C][C][C][N][C][C][Ring1][Branch2][Branch1][Ring2][C][Ring1][#C][C][Ring1][S] |
O=S(=O)(Cc1ccc(Br)cc1F)NCCCSc1nccs1 | 1,318,818,507 | [O][=S][=Branch1][C][=O][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][C][C][C][S][C][=N][C][=C][S][Ring1][Branch1] |
Cc1oncc1C(=O)N(CC(=O)O)CC(C)C | 62,742,025 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] |
Cc1ccc(CO[C@H](C)C(=O)N2CCO[C@](C)(C(F)F)C2)cc1 | 628,171,550 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] |
CN(Cc1ccccc1)C[C@H]1CC(=O)N(C(=O)[C@H]2CC=CCC2)C1 | 1,854,277,820 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=C] |
Cn1nc(Br)c(CN2[C@H](CCl)CCC23CCC3)n1 | 2,219,803,191 | [C][N][N][=C][Branch1][C][Br][C][Branch2][Ring1][C][C][N][C@H1][Branch1][Ring1][C][Cl][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring2][=N][Ring1][P] |
COc1cc(OC)cc(N2CC[C@@H](N[C@H]3CCCc4n[nH]cc43)C2)c1 | 796,790,125 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Branch2][N][C][C][C@@H1][Branch1][#C][N][C@H1][C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][Ring1][=Branch2][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] |
CC(C)(O)[C@H](Oc1ccccc1)C(=O)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 | 1,623,922,531 | [C][C][Branch1][C][C][Branch1][C][O][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][C][Ring1][P] |
CCCN[C@@H](C1COC1)[C@](O)(CC)C1CCC1 | 2,008,634,606 | [C][C][C][N][C@@H1][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C@][Branch1][C][O][Branch1][Ring1][C][C][C][C][C][C][Ring1][Ring2] |
COc1cccc(OCCN(C)C2CCN(C(=O)[C@@H]3C[C@@H]3C)CC2)c1 | 1,425,428,006 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][O][C][C][N][Branch1][C][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][N][=C][Ring2][Ring1][#Branch1] |
CC#CCN1CC[C@@H]1CN(C)C(=O)c1ccc2c(O)ncnc2c1 | 1,085,972,461 | [C][C][#C][C][N][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=N][C][=N][C][Ring1][#Branch1][=C][Ring1][O] |
O=C(NCC[C@H]1CCN(Cc2nc(O)n[nH]2)C1)c1nc[nH]n1 | 1,437,945,958 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C@H1][C][C][N][Branch1][N][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1][C][Ring1][N][C][N][=C][NH1][N][=Ring1][Branch1] |
CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)Nc1cc(C(=O)O)ccn1 | 2,025,358,942 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=N][Ring1][=Branch2] |
N#CCN1CCO[C@@H]2CCN(C(=O)Cc3c[nH]c4ncccc34)C[C@H]21 | 1,074,417,169 | [N][#C][C][N][C][C][O][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][Ring2][Ring1][=Branch1] |
OC[C@H]1C=CCN1c1cnc2ccccc2n1 | 1,612,811,222 | [O][C][C@H1][C][=C][C][N][Ring1][Branch1][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] |
CCC/C=C/CNC(=O)[C@H](C)CNCC | 1,974,577,591 | [C][C][C][/C][=C][/C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][C][C] |
C[C@H](OC(=O)c1ccc(S(=O)(=O)NC[C@@H](C)O)cc1)c1ccc(S(C)(=O)=O)cc1 | 782,855,538 | [C][C@H1][Branch2][Ring1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
C[C@@H]1C[C@@H]1CCNC(=O)NC[C@@H]1C[C@@H]1C(=O)O | 1,909,580,550 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O] |
O=C(NCc1ccc2ccccc2n1)N1CCN(c2ccccn2)CC1 | 359,308,890 | [O][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
COc1ncccc1C(=O)N[C@H](C)CCCNC(=O)C1CCCCC1 | 1,701,507,492 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] |
O=C(NC[C@H]1CCCC[C@@H]1O)c1ccc(O[C@H]2CC2(F)F)cc1 | 529,459,952 | [O][=C][Branch1][N][N][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][=C][C][=C][Branch1][O][O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][=C][Ring1][N] |
COC(=O)/C=C/CSCCCC(=O)OC | 720,455,214 | [C][O][C][=Branch1][C][=O][/C][=C][/C][S][C][C][C][C][=Branch1][C][=O][O][C] |
CCc1ncc(Cl)c(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2CC(=O)OC)n1 | 1,124,213,929 | [C][C][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@H1][Ring1][=C][C][C][=Branch1][C][=O][O][C][=N][Ring2][Ring1][N] |
Cc1nn(CC(=O)NNc2cncc(Br)c2)cc1-c1ccccc1 | 1,320,824,650 | [C][C][=N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN[C@H](CC[C@H]1CO[C@H](C)C1)CN1CCCC1 | 1,997,095,887 | [C][N][C@H1][Branch1][=N][C][C][C@H1][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1] |
O=C(N[C@@H]1CN[C@@H]2CCCC[C@H]12)c1cccc(F)c1Br | 2,179,449,715 | [O][=C][Branch1][#C][N][C@@H1][C][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Br] |
C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@H](N(C)C(=O)c2cnn(C)n2)C1 | 984,671,582 | [C][=C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][S] |
Cc1cnc(CN2CC(C)(c3nnc(C4CCOCC4)o3)C2)s1 | 854,076,262 | [C][C][=C][N][=C][Branch2][Ring1][#C][C][N][C][C][Branch1][C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][O][Ring1][O][C][Ring1][S][S][Ring2][Ring1][=Branch1] |
C#CCOc1cc(F)ccc1NC(=O)NCCC(=O)NCCC | 743,199,008 | [C][#C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C] |
Cc1ncncc1C(=O)NCCCCCCNC(=O)[C@@H]1CC[C@H](C)C1 | 1,703,425,215 | [C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1] |
C=C(C)CN1CCO[C@H]2CCN(C(=O)CCC(F)F)C[C@H]21 | 1,177,050,174 | [C][=C][Branch1][C][C][C][N][C][C][O][C@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F][C][C@H1][Ring1][=N][Ring1][P] |
CC[C@](C)(NC(=O)CNC(=O)c1ccc(Cl)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2 | 1,861,494,998 | [C][C][C@][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] |
CN[C@H](c1cn(C(C)C)cn1)c1cnns1 | 1,939,323,529 | [C][N][C@H1][Branch1][#C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][Ring1][Branch2][C][=C][N][=N][S][Ring1][Branch1] |
Cn1cc(Cl)c(CN(CCCNC(=O)[C@@H]2CC2(C)C)C2CC2)n1 | 1,479,867,501 | [C][N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][=Branch1] |
C[C@@H](Cc1ccccc1)C(=O)NC[C@@H](C)NC(=O)[C@@H](C)C(C)(F)F | 1,431,748,544 | [C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F] |
Cc1cccc([C@H](C)NC(=O)C[C@@H]2C[C@H]2CN)n1 | 2,314,207,719 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Ring1][Ring1][C][N][=N][Ring1][P] |
CNC(=O)CCN(C)c1nnc(-c2cc(OC)cc(OC)c2)n1CC1(O)CCOCC1 | 1,767,767,048 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][P][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][Ring1][#C][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1] |
Nc1c(Cl)ccc(S(=O)(=O)NCC2C[C@@H]3C[C@H]3C2)c1Cl | 698,097,220 | [N][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][=C][Ring2][Ring1][C][Cl] |
COC(=O)[C@@H](O)C1CC(C(C)(C)C)C1 | 1,956,466,611 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] |
COCCN(CCNC(=O)c1cc(C#N)c[nH]1)Cc1csnn1 | 1,449,322,313 | [C][O][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][C][=C][S][N][=N][Ring1][Branch1] |
O=C(c1cc(Cl)c(Cl)c(Cl)c1)[C@H](O)[C@H]1CCC(F)(F)C1 | 2,232,510,468 | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
CCN[C@@H](c1cccnn1)[C@H](CSCC)NC(=O)OC(C)(C)C | 1,975,728,601 | [C][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C@H1][Branch1][Branch1][C][S][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(N[C@@H](CO)C1CCC1)[C@H]1CN(Cc2ccccc2)CC12CCC2 | 862,162,491 | [O][=C][Branch1][=N][N][C@@H1][Branch1][Ring1][C][O][C][C][C][C][Ring1][Ring2][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][Ring1][Ring2] |
NN[C@H](Cc1ccc(F)cc1Br)[C@@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32 | 2,134,392,259 | [N][N][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][C@@H1][C@H1][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
Cc1ccc(NC(=O)c2cccc(CSc3nccn3C)c2)c(OCc2ccccc2)c1 | 501,851,512 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring1][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#C] |
CO[C@@H](C)CCC(=O)NCC[C@@H]1CCN(Cc2scnc2C)C1 | 1,391,307,137 | [C][O][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][N][Branch1][#Branch2][C][C][S][C][=N][C][=Ring1][Branch1][C][C][Ring1][N] |
C[C@H]1C[C@@H]1CC(=O)N(C)CCCNC(=O)c1coc(C(C)(C)C)n1 | 1,523,410,174 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2] |
COC(=O)[C@@H](CCCl)NC(=O)c1cc(Cl)c(Cl)s1 | 2,083,905,892 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][Ring2][C][C][Cl][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][S][Ring1][#Branch1] |
Cc1ccc(C(=O)NCCNC(=O)c2ccc(S(=O)(=O)F)cc2)cc1 | 864,239,796 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2] |
Cc1cnn(C)c1COC[C@@]12CCC[C@@H]1CNC2 | 2,041,474,833 | [C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][O][C][C@@][C][C][C][C@@H1][Ring1][Branch1][C][N][C][Ring1][Branch2] |
CCCN[C@@H](CN1CCC1)c1ccnn1CC | 328,245,493 | [C][C][C][N][C@@H1][Branch1][Branch2][C][N][C][C][C][Ring1][Ring2][C][=C][C][=N][N][Ring1][Branch1][C][C] |
COc1ccc(N2CCN(C[C@H](O)CNc3cccc4c3OCCO4)CC2)cc1 | 819,421,024 | [C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] |
CCN1C[C@@H](O)[C@H](N(CC)C(C)(C)C)C1 | 1,935,102,803 | [C][C][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][=C][N][Branch1][Ring1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
COCCn1cc(CNC(=O)C(=O)N2CCO[C@@H](c3cccc(OC(F)F)c3)C2)cn1 | 564,251,676 | [C][O][C][C][N][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][S][C][=N][Ring2][Ring1][O] |
COc1cccc([C@@H](CI)OC2COC2)c1 | 165,682,927 | [C][O][C][=C][C][=C][C][Branch1][=N][C@@H1][Branch1][Ring1][C][I][O][C][C][O][C][Ring1][Ring2][=C][Ring1][=C] |
Oc1cccc2c1N[C@@H]1CCNC[C@H]1C2 | 259,043,523 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2] |
C[C@@H](F)CCNC[C@H]1C[C@H](NC(=O)Cc2cn(C)c3ccccc23)C1 | 1,734,216,995 | [C][C@@H1][Branch1][C][F][C][C][N][C][C@H1][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C] |
C[C@@H]1CC[C@H](CNCc2ccns2)N1C | 1,931,550,691 | [C][C@@H1][C][C][C@H1][Branch1][O][C][N][C][C][=C][C][=N][S][Ring1][Branch1][N][Ring1][=N][C] |
C[C@H](NC(=O)OC(C)(C)C)c1ccc(CNC(=O)N[C@H](C)c2nnnn2C2CC2)cc1 | 790,425,702 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1] |
CC(C)n1ncnc1CN(C)C[C@@H](C)NC(=O)[C@@H](C)c1ccsc1 | 1,401,785,668 | [C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1] |
O=C(c1cnn(C2COC2)c1)c1nccs1 | 2,246,326,441 | [O][=C][Branch1][S][C][C][=N][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][=Ring1][=Branch2][C][=N][C][=C][S][Ring1][Branch1] |
CO[C@H]1C[C@H](NC[C@@H](N)[C@H](C)OC(C)(C)C)C1 | 1,946,455,803 | [C][O][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
C[C@H](OC(=O)c1cn(C2CCC2)nn1)C(=O)Nc1ccc(Cl)cc1 | 830,225,900 | [C][C@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CCn1cnc([C@@H](CN)N2C[C@H]3[C@@H](C2)C3(C)C)c1 | 2,027,717,116 | [C][C][N][C][=N][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][C][C][=C][Ring1][S] |
CC[C@H](CCNC(=O)OC(C)(C)C)N[C@@H](C)c1ccc(Cl)s1 | 1,928,456,329 | [C][C][C@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] |