smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H]1SCC[C@]1(C(=O)O)N1C[C@H]2CC[C@H]1C2 | 1,903,598,409 | [C][C@@H1][S][C][C][C@][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CC1CC(N)(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C3)C1 | 2,006,032,861 | [C][C][C][C][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][Ring1][S] |
CC/C=C(\C)C(=O)N1CC[C@@](C)(NC(=O)c2cnc(CC)s2)C1 | 1,358,797,651 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1][C][Ring1][S] |
N[C@H](c1ncsn1)[C@H]1COCCC1(F)F | 1,957,689,745 | [N][C@H1][Branch1][Branch2][C][N][=C][S][N][=Ring1][Branch1][C@H1][C][O][C][C][C][Ring1][=Branch1][Branch1][C][F][F] |
C[C@H]1C[C@@H](NC(=O)CCCC(C)(C)C)CN1C(=O)Cc1cnoc1 | 1,384,098,245 | [C][C@H1][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][C][C][=N][O][C][=Ring1][Branch1] |
O=C(N[C@H]1CCN(c2ncccc2F)C1)C(=O)N[C@H]1CCCN(Cc2ccccc2)C1=O | 807,912,454 | [O][=C][Branch2][Ring1][Ring2][N][C@H1][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] |
CNC(=O)[C@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H](c2ccsc2)N(C)C)CCO1 | 1,711,368,547 | [C][N][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring2][Branch2][C][=N][N][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][Ring1][#C][C][C@@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][Branch1][C][C][C][C][C][O][Ring2][Ring1][#C] |
CC(C)n1nc(Br)nc1[C@H](CC1C[C@@H]2C[C@H]2C1)NN | 2,353,699,463 | [C][C][Branch1][C][C][N][N][=C][Branch1][C][Br][N][=C][Ring1][=Branch1][C@H1][Branch1][N][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][N][N] |
CC(=O)N[C@H](C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)[C@H](C)S)CC2)c1ccc(F)cc1 | 1,822,458,005 | [C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CCOC1CC(N(C)[C@@H](CN)C(F)(F)F)C1 | 829,371,725 | [C][C][O][C][C][C][Branch2][Ring1][C][N][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N] |
C[C@H]1COC[C@H](C)N1C(=O)CCCC1CNC1 | 1,941,596,726 | [C][C@H1][C][O][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C][N][C][Ring1][Ring2] |
C=CCCN(C)C(=O)C(=O)N[C@@H](COC)Cc1ccccc1 | 358,951,184 | [C][=C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cc(C(=O)N[C@H](C)[C@@H](C)NC(=O)c2nc(C)c(C)s2)co1 | 1,382,772,301 | [C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][=C][O][Ring2][Ring1][=Branch1] |
CC(C)CCCC(=O)N1CCC[C@@H](CCNCc2cnn(C)c2)C1 | 1,698,696,075 | [C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#C][C][C][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][S] |
C=CCOCC(=O)N1CC(N(CC)C(=O)[C@H]2CCO[C@@H](C)C2)C1 | 1,080,354,839 | [C][=C][C][O][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch1][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@H1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][S] |
C[C@@](N)(C[C@H](O)c1ccccn1)C1CC1 | 1,935,108,913 | [C][C@@][Branch1][C][N][Branch1][=C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CN(Cc1ccccc1)C1(CNC2Cc3ccccc3C2)CCCCC1 | 714,224,845 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][C][C][C][C][Ring1][P] |
CC[C@H](C[C@]1(CN)C[C@@]12CCOC2)OC | 1,935,056,263 | [C][C][C@H1][Branch1][P][C][C@][Branch1][Ring1][C][N][C][C@@][Ring1][Branch1][C][C][O][C][Ring1][Branch1][O][C] |
Cc1occc1CN[C@@H]1C[C@@H]2OCC[C@H]21 | 1,931,691,608 | [C][C][O][C][=C][C][=Ring1][Branch1][C][N][C@@H1][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1] |
Cn1cc(NC(=O)/C=C/c2ccc(Cl)nc2)c(Br)n1 | 1,585,879,964 | [C][N][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][Branch1][C][Br][=N][Ring2][Ring1][C] |
CN(CC1CCOCC1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1([S@](C)=O)CCC1 | 1,517,246,467 | [C][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=N][N][=C][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][C][C][Ring1][#Branch1] |
CN[C@H](Cc1cc(F)cc(Br)c1)[C@@H](O)[C@@H]1CCC=CO1 | 1,921,915,435 | [C][N][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@@H1][C][C][C][=C][O][Ring1][=Branch1] |
Cn1ncc(C(=O)NCCCc2nnc3n2CCCCC3)c1C#N | 356,089,176 | [C][N][N][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][C][#N] |
COc1nsc(C(=O)[C@@H]2CCNC2)c1Cl | 708,257,526 | [C][O][C][=N][S][C][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][N][C][Ring1][Branch1][=C][Ring1][N][Cl] |
C[C@@H](CNC(=O)c1cnc2ccccn12)Nc1ccc(C#N)nn1 | 1,098,127,555 | [C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2] |
CC(C)(C)OC(=O)N[C@H]1C[C@@H](NC(=O)Cn2cc(C=O)c(-c3ccccc3)n2)C1(C)C | 1,557,122,923 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][Ring1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][Ring2][Ring1][Branch1][Branch1][C][C][C] |
CN(C(=O)CCc1ccn(C)n1)C1CN(Cc2nnnn2C)C1 | 1,407,046,953 | [C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][N][Branch1][#Branch2][C][C][=N][N][=N][N][Ring1][Branch1][C][C][Ring1][O] |
CC(C)C(=O)c1ccc([C@H](C)C(=O)NCC[C@H](O)C(F)F)cc1 | 634,001,203 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C][Branch1][C][F][F][C][=C][Ring2][Ring1][C] |
Fc1cccc([C@H]2COCCN2Cc2ncnn2-c2ccccc2)c1 | 661,736,173 | [F][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] |
CC(C)c1oncc1C(=O)NC/C=C\CNC(=O)[C@H](C)C(C)(C)C | 1,705,068,274 | [C][C][Branch1][C][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
O=C(N[C@H]1C[C@@H]2CO[C@H]1C2)Oc1ccccc1 | 2,298,559,463 | [O][=C][Branch1][=N][N][C@H1][C][C@@H1][C][O][C@H1][Ring1][=Branch1][C][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)(C)CNCCOC[C@H]1C[C@H]1F | 1,887,528,516 | [C][C][Branch1][C][C][Branch1][C][C][C][N][C][C][O][C][C@H1][C][C@H1][Ring1][Ring1][F] |
Cn1cncc1[C@@H](NN)c1ccc(C(F)F)o1 | 2,002,038,532 | [C][N][C][=N][C][=C][Ring1][Branch1][C@@H1][Branch1][Ring1][N][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][O][Ring1][Branch2] |
C[C@H](N[C@@H]1[C@@H]2CCCCN(C(=O)OC(C)(C)C)[C@@H]21)c1cncn1C | 1,950,000,053 | [C][C@H1][Branch2][Ring1][=N][N][C@@H1][C@@H1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][=C][Ring1][#C][C][=C][N][=C][N][Ring1][Branch1][C] |
COc1ccc2c(c1)[C@](N)(c1c(Br)nc(C)n1C)CC2 | 2,362,422,049 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][C][N][Branch1][#C][C][=C][Branch1][C][Br][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][C][Ring1][#C] |
CCCN[C@@H](c1nn(C)nc1C)[C@@H](C)N(CC)C(=O)OC(C)(C)C | 2,251,641,555 | [C][C][C][N][C@@H1][Branch1][N][C][=N][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Clc1ccc2[nH]c3c(c2c1)CN(Cc1nnc(-c2ccccc2Br)o1)CC3 | 591,383,858 | [Cl][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][N][Branch2][Ring1][Ring2][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][O][Ring1][N][C][C][Ring2][Ring1][Branch1] |
CC(C)(C)OC(=O)NCC[C@H](NC(=O)CNC(=O)c1ccccc1Cl)C(F)(F)F | 1,638,197,379 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](C[C@H]2NC(=O)c2cc(Br)c(Cl)cn2)C1 | 2,314,847,776 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C@@H1][Branch2][Ring1][Branch2][C][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][Cl][C][=N][Ring1][Branch2][C][Ring2][Ring1][C] |
O=C(O)[C@@]1(N[C@H]2C=CCCC2)CCCOC1 | 1,903,622,526 | [O][=C][Branch1][C][O][C@@][Branch1][#Branch2][N][C@H1][C][=C][C][C][C][Ring1][=Branch1][C][C][C][O][C][Ring1][=N] |
CC#CCCCC(=O)NC1[C@H]2CN(Cc3cnc(C)nc3)C[C@H]12 | 1,114,717,897 | [C][C][#C][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][=N][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C@H1][Ring1][=C][Ring1][=N] |
COc1ccc(CCC(=O)N2CCN(C(=O)Nc3ccccc3-n3ccc(C)n3)CC2)cc1 | 469,867,703 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#C] |
C=C[C@H](CC)CC(=O)N1CCN([C@H](C)c2n[nH]c(C)n2)CC1 | 1,113,247,752 | [C][=C][C@H1][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C@H1][Branch1][C][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][=C] |
CCOCCN(C)c1nnc([C@@H]2CCCCO2)n1CCc1nccc(C(F)(F)F)n1 | 1,297,522,775 | [C][C][O][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][Ring1][O][C][C][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2] |
NCCn1c(O)nc2c(Cl)cccc21 | 108,274,661 | [N][C][C][N][C][Branch1][C][O][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O] |
CN(CCF)C(=O)C[C@H](CC(=O)O)C(F)F | 1,917,026,405 | [C][N][Branch1][Ring2][C][C][F][C][=Branch1][C][=O][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][F][F] |
C#Cc1ccc(C(=O)NCCNCc2nnc(C3CC3)n2C)cc1 | 1,132,215,995 | [C][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][=Branch1] |
COCC[C@@H](CO)NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 | 467,831,762 | [C][O][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CC1(C)CC[C@@H](C(=O)N[C@@H]2CCC(F)(F)C2)N1 | 1,970,488,552 | [C][C][Branch1][C][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][N][Ring1][S] |
Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)N=[S@@](C)(=O)c1ccc(Cl)cc1 | 1,463,052,525 | [C][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][=S@@][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc[nH]c4nccc3-4)C[C@@H]21)[C@@H](O)c1ccccc1 | 1,786,667,643 | [O][=C][Branch2][Ring2][Branch1][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][NH1][C][=N][C][=C][C][=Ring1][=Branch2][Ring1][Branch1][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H]1[C@@H](NC(=O)C[C@H]2CCN(C)C2)CCN1c1ccc(C#N)nn1 | 1,050,455,020 | [C][C@@H1][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][C][C][N][Ring1][#C][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2] |
Nc1cc(F)c(CO[C@@H]2CCC[C@@H]2O)cc1F | 2,303,347,985 | [N][C][=C][C][Branch1][C][F][=C][Branch1][O][C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][=C][Ring1][#C][F] |
CC[C@H](CC(=O)NC[C@@H]1CCCN(C(=O)Cc2ccon2)C1)C(C)C | 1,407,943,164 | [C][C][C@H1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][=C][C][Branch1][C][C][C] |
CN[C@H](CC[C@H]1CCO1)[C@]1(O)CS(=O)(=O)N(C)C1(C)C | 2,296,024,768 | [C][N][C@H1][Branch1][=Branch2][C][C][C@H1][C][C][O][Ring1][Ring2][C@][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=Branch2][Branch1][C][C][C] |
CCC(=CC(=O)NC[C@H]1CCN1C(=O)c1ccn(C(C)(C)C)n1)CC | 1,358,597,748 | [C][C][C][=Branch2][Ring2][Ring1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2][C][C] |
C[C@H](CC(=O)Nc1ccccc1)NC[C@@H]1C[C@@H]1NC(=O)OC(C)(C)C | 2,044,805,624 | [C][C@H1][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCn1cccc1C(=O)N1CC[C@](C)(CNCc2scnc2C)C1 | 1,380,411,397 | [C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch1][N][C][N][C][C][S][C][=N][C][=Ring1][Branch1][C][C][Ring1][#C] |
O=C(CNC1CC1)NCC[C@@H]1CCC[C@H]2C[C@H]12 | 1,876,318,455 | [O][=C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][N][C][C][C@@H1][C][C][C][C@H1][C][C@H1][Ring1][#Branch1][Ring1][Ring1] |
FC[C@@H]1CCCN1Cc1ccn2cnnc2c1 | 2,014,604,011 | [F][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][=C][N][C][=N][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
CN1CCc2cc(C(=O)NC[C@H]3CCCCN3CC#N)ccc21 | 1,024,750,086 | [C][N][C][C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][#N][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] |
CCC(=O)N[C@@H](C)C(=O)N1CCCC[C@H]1C1CCN(C(=O)Cc2ccc(O)cn2)CC1 | 1,824,402,177 | [C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=N][Ring1][#Branch1][C][C][Ring1][S] |
CCN(CCCNC(=O)c1cc(F)ccc1C)C(=O)c1cc[nH]c1 | 1,687,745,274 | [C][C][N][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1] |
CCC(C)(C)CCNC(=O)[C@@H](Cc1ccccc1)n1nnnc1C | 633,966,287 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][C] |
CCCNC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@H]1[C@H]3OC | 394,155,520 | [C][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C@H1][Ring1][Branch2][C@H1][Ring1][Branch1][O][C] |
CCC[C@@H](O)COc1cccc(CC(=O)O)c1 | 1,948,841,265 | [C][C][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][#Branch2] |
CC[C@H](C)[C@@H](C)[C@H](O)CC[C@H]1CCCCN1C(=O)OC(C)(C)C | 1,937,738,273 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1CC[C@H](C(C)(C)O)OC(=O)[C@@]23C[C@@H](O)[C@H]1[C@@]2(C)CC[C@@]12C[C@@]14CCC(=O)C(C)(C)[C@@H]4CC[C@H]23 | 255,261,398 | [C][C@@H1][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][O][C][=Branch1][C][=O][C@@][C][C@@H1][Branch1][C][O][C@H1][Ring1][S][C@@][Ring1][=Branch1][Branch1][C][C][C][C][C@@][C][C@@][Ring1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@H1][Ring1][=... |
N[C@H]1CN(C(=O)[C@@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)C2(CCC2)C1 | 2,071,102,949 | [N][C@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][P] |
COc1ccc(Br)cc1C(=O)CC[C@H]1CC[C@H]1C1CC1 | 2,368,364,847 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C@H1][C][C][C@H1][Ring1][Ring2][C][C][C][Ring1][Ring1] |
Cc1nnnn1/C(=C/c1ccccc1)C(=O)NC[C@@](C)(C(=O)OC(C)(C)C)c1ccccc1 | 1,628,436,119 | [C][C][=N][N][=N][N][Ring1][Branch1][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@@H]1C[C@@H](NCCOC(=O)N2CCCC2)CN1Cc1ccccc1 | 2,058,771,737 | [C][C][C@@H1][C][C@@H1][Branch1][S][N][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCC1(C(=O)N2CCN(CC(F)(F)F)C[C@@H](C)C2)CCOCC1 | 456,663,192 | [C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Branch1][C][C][C][Ring1][=N][C][C][O][C][C][Ring2][Ring1][Branch1] |
C[C@@H](N(Cc1ccccc1)[C@@](C)(C(=O)O)[C@@H]1CC[C@H](N)C1)C(C)(C)O | 2,322,679,155 | [C][C@@H1][Branch2][Ring2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O] |
CN[C@@H]1CCC[C@@H](c2ncn(C)n2)[C@H]1C | 1,974,662,551 | [C][N][C@@H1][C][C][C][C@@H1][Branch1][O][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C@H1][Ring1][N][C] |
CC(C)[C@H]1COCC[C@H]1OC(=O)c1cc(=O)n(C)c2ccccc12 | 1,773,259,159 | [C][C][Branch1][C][C][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1] |
Cc1nnc2cccc(O[C@H](C)[C@@H]3C[C@@H]3N)n12 | 1,908,463,879 | [C][C][=N][N][=C][C][=C][C][=C][Branch1][N][O][C@H1][Branch1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][N][N][Ring1][S][Ring1][=N] |
Cc1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cnc(Cl)s4)C3)C2)ccn1 | 1,837,938,315 | [C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][=Branch2][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring2][=C][C][=N][Ring2][Ring1][N] |
CC(C)(C)OC(=O)NC[C@H]1CCC[C@]1(O)c1cccc2c1OCCO2 | 1,919,572,531 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@][Ring1][Branch1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1] |
CN(Cc1n[nH]cc1C(=O)O)CC1(C)CC1 | 1,979,313,358 | [C][N][Branch1][=C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][Ring1][Ring2] |
CC1(C)CC2(CC(NC(=O)[C@]3(N)CCN(Cc4ccccc4)C3)C2)C1 | 2,039,463,353 | [C][C][Branch1][C][C][C][C][Branch2][Ring2][Ring2][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2] |
C[C@H](CC(=O)NC/C=C\CNC(=O)c1ccc(CF)cc1)C1CC1 | 1,759,718,059 | [C][C@H1][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][F][C][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] |
Cc1ccsc1CCn1c([C@H]2CCOC2)nnc1N1CCC[C@H](NC(=O)C(C)C)C1 | 1,742,055,948 | [C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][C][C@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][N] |
C[C@H]1CN(Cc2ccc(CNC(=O)Nc3cccc(C(F)F)c3Cl)cc2)C[C@@H](C)O1 | 541,791,857 | [C][C@H1][C][N][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][Cl][C][=C][Ring2][Ring1][Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=N] |
CCCc1[nH]ccc1C(=O)N[C@@H]1CCN(CCOCC2CC2)[C@@H](C)C1 | 1,328,266,273 | [C][C][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][C][Ring1][=C] |
COC(=O)/C=C/CN(C)[C@@H]1COC[C@@H]1C(C)C | 688,213,448 | [C][O][C][=Branch1][C][=O][/C][=C][/C][N][Branch1][C][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][C][Branch1][C][C][C] |
Cc1nnc(CN[C@@H](CO)CNC(=O)c2cncc(F)c2)o1 | 1,441,684,132 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch1] |
Cc1cc(C)c2cc(C(=O)NCc3c(I)cnn3C)sc2n1 | 1,288,174,009 | [C][C][=C][C][Branch1][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][I][C][=N][N][Ring1][=Branch1][C][S][C][Ring1][S][=N][Ring2][Ring1][Branch1] |
CC(C)OC1(C(=O)[C@H](C)[C@@H](C)C(=O)O)CC1 | 1,938,434,832 | [C][C][Branch1][C][C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Ring1][N] |
CC1(C)CO[C@H](CNC[C@@H]2COC3CC2C3)C1 | 2,208,780,194 | [C][C][Branch1][C][C][C][O][C@H1][Branch1][#C][C][N][C][C@@H1][C][O][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][C][Ring1][S] |
C[C@H](Nc1cnc(C#N)cn1)[C@@H]1CCN(C(=O)CC(C)(C)O)C1 | 1,065,702,469 | [C][C@H1][Branch1][=C][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][N] |
CC1(C)C[C@@H]1[C@H](N)[C@H](O)[C@@H]1[C@H]2CCOC[C@@H]21 | 1,985,253,347 | [C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@@H1][C@H1][C][C][O][C][C@@H1][Ring1][=Branch1][Ring1][#Branch1] |
C[C@@H](C(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[nH]2)C1)C(F)(F)F | 1,490,555,181 | [C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#C][C][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][NH1][Ring1][#Branch1][C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F] |
COC[C@H](C)CC(=O)NCC1=CCN(C(=O)C2CCC=CCC2)CC1 | 1,288,433,729 | [C][O][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][=C][C][C][Ring1][#Branch1][C][C][Ring1][#C] |
C[C@H](NC(=O)Cc1cccs1)[C@H](C)NC(=O)C1C(C)(C)C1(C)C | 1,382,711,922 | [C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C] |
C[C@H](Cc1ccnn1C)NC[C@@H]1CCO[C@@H]1C | 1,907,753,861 | [C][C@H1][Branch1][#Branch2][C][C][=C][C][=N][N][Ring1][Branch1][C][N][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C] |
Cc1cncc(C(=O)[C@@H]2CC[C@H]3CCN[C@H]3C2)n1 | 2,062,508,584 | [C][C][=C][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][C@H1][C][C][N][C@H1][Ring1][Branch1][C][Ring1][=Branch2][=N][Ring1][P] |
COC[C@@H](CF)NC1CC2(CCOCC2)C1 | 1,988,506,728 | [C][O][C][C@@H1][Branch1][Ring1][C][F][N][C][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=Branch2] |
C[C@]1(COC[C@@]2(C)CCCO2)CCNC1 | 1,932,496,489 | [C][C@][Branch1][=C][C][O][C][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][C][C][N][C][Ring1][=C] |
COc1ccc(CNC(=O)C(=O)N[C@H]2CCN(c3ccccc3OC)C2=O)cc1Cl | 582,492,398 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][O][Cl] |