smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N[C@@]12CC[C@@H](C1)NC2 | 2,320,535,833 | [O][=C][Branch1][=N][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][N][C@@][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][N][C][Ring1][#Branch1] |
CCC(CC)N(CCOC)C(=O)Cn1ccc(=O)c2sccc21 | 78,988,055 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][#Branch2] |
CN(C)S(=O)(=O)c1ccccc1CNC(=O)C1(c2ccc(C(F)(F)F)cc2)CC1 | 435,951,776 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][=N] |
Cc1nnsc1[C@@H](O)C(=O)Cc1ccc(Br)c(F)c1 | 2,091,013,616 | [C][C][N][=N][S][C][=Ring1][Branch1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2] |
BrC[C@@H]1C[C@H]2OCCN(C[C@@H]3CC[C@H]4C[C@@H]3CO4)[C@@H]2C1 | 2,359,097,536 | [Br][C][C@@H1][C][C@H1][O][C][C][N][Branch1][=C][C][C@@H1][C][C][C@H1][C][C@@H1][Ring1][=Branch1][C][O][Ring1][Branch1][C@@H1][Ring1][#C][C][Ring2][Ring1][C] |
COC(=O)c1ccn(CCCC(=O)NCC2(c3ccc(OC)c(OC)c3)CCCCC2)n1 | 1,538,221,295 | [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch2][Ring2][Ring2][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][C][C][C][Ring1][S][N][=Ring2][Ring1][N] |
O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccccc2)C1=O | 473,146,794 | [O][=C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Bra... |
Cc1cc(Cl)nc(N2CCOCC23CC3)n1 | 1,155,830,228 | [C][C][=C][C][Branch1][C][Cl][=N][C][Branch1][=N][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][Ring1][=N][Ring1][#C] |
CN1C(=O)CC[C@@H](NC(=O)N2CCO[C@H](COc3ccccc3)C2)[C@@H]1c1ccnn1C | 558,093,889 | [C][N][C][=Branch1][C][=O][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C@@H1][Ring2][Ring1][Branch2][C][=C][C][=N][N][Ring1][Branch1][C] |
Cc1c(Cl)cccc1S(=O)(=O)N[C@@H]1CCCC[C@]1(C)C(=O)O | 317,096,224 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][O] |
C=CCNC(=O)NC(=O)CN1C[C@H]2[C@H](NC(=O)CCC(C)C)[C@H]2C1 | 1,113,844,646 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C][C@H1][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C@H1][Ring1][O][C][Ring1][=C] |
C=C1CC(C)(C(=O)N2CCN(Cc3nc(COC)no3)CC2)C1 | 632,672,543 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=N][C][Branch1][Ring2][C][O][C][=N][O][Ring1][Branch2][C][C][Ring1][#C][C][Ring2][Ring1][=Branch1] |
COCc1cc(C(=O)N2C[C@H]3CCN(CCCC(C)C)C[C@H]3C2)no1 | 1,375,632,315 | [C][O][C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][C][Ring1][#C][=N][O][Ring2][Ring1][=Branch1] |
C1=CC[C@@H](COCCCc2ccncc2)NC1 | 2,250,411,216 | [C][=C][C][C@@H1][Branch1][=C][C][O][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][Ring1][P] |
Nc1ncccc1[C@H](O)CC12COCC(C1)C2 | 2,215,198,229 | [N][C][=N][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][C][C][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1] |
C[C@H](CC1CNC1)Nc1ncncc1Cl | 1,931,436,702 | [C][C@H1][Branch1][Branch2][C][C][C][N][C][Ring1][Ring2][N][C][=N][C][=N][C][=C][Ring1][=Branch1][Cl] |
CC(C)[C@@H](O)C(=O)N[C@H]1C[C@H](CNC[C@@H](O)Cn2cccn2)C1 | 1,506,882,237 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][S][C][N][C][C@@H1][Branch1][C][O][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][#C] |
CCCN(CC)C(=O)[C@@H]1NCC[C@@H]1CC | 1,931,515,660 | [C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][N][C][C][C@@H1][Ring1][Branch1][C][C] |
C[C@]12CCCC[C@@H]1C[C@H](NCc1cscc1Br)C2 | 2,036,661,085 | [C][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C][C@H1][Branch1][O][N][C][C][=C][S][C][=C][Ring1][Branch1][Br][C][Ring1][P] |
CS(=O)(=O)N1CCC[C@H]1C(=O)N(CC(=O)O)C1CCC1 | 2,288,220,468 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring2] |
CC(C)[C@@H](NC(=O)/C(C#N)=C\N(Cc1ccccc1)C(C)C)C(=O)O | 217,140,300 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O] |
CCNC(=O)CN1CC[C@H]1CNC(=O)c1cnn(C)c1OC | 1,439,566,798 | [C][C][N][C][=Branch1][C][=O][C][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][O][C] |
CNC[C@@H](O)CN1CCC[C@@H](c2ccccc2)C1 | 2,062,347,158 | [C][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
CC(C)(C)CCCCC(=O)NCC1CC(NC(=O)Cc2cnoc2)C1 | 1,486,615,824 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=N][O][C][=Ring1][Branch1][C][Ring1][=N] |
C[C@@H]1CNC[C@H](C(=O)c2ccnn2C2CC2)C1 | 1,944,644,346 | [C][C@@H1][C][N][C][C@H1][Branch1][P][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][S] |
CN(C[C@H]1CCCCN1C(=O)NC[C@H]1CCCN1CC(F)(F)F)C(=O)OC(C)(C)C | 1,248,539,930 | [C][N][Branch2][Ring1][S][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COc1ccc(F)c(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4ccncc4O)C3)C2)c1 | 1,840,686,025 | [C][O][C][=C][C][=C][Branch1][C][F][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][C][=N][C][=C][Ring1][=Branch1][O][C][Ring1][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=C] |
O=C(Nc1ccc(NC(=O)c2cc(Br)cnc2Cl)cc1)c1cccs1 | 725,897,779 | [O][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][C][=C][C][=C][S][Ring1][Branch1] |
CCC[C@H](CC)C(=O)NC[C@H]1CCCN1Cc1cn(C(C)(C)C)nn1 | 1,399,872,056 | [C][C][C][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring1][=Branch2] |
CCN(C[C@@](O)(CN)[C@H]1CC1(C)C)C1CCC1 | 2,302,252,687 | [C][C][N][Branch2][Ring1][Ring1][C][C@@][Branch1][C][O][Branch1][Ring1][C][N][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][C][C][C][Ring1][Ring2] |
CSc1ncccc1C(=O)Nc1ccc2c(c1)CN(C(C)=O)CC2 | 38,709,780 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][#Branch2] |
Cc1cnnc(OCC[C@H]2CCNC[C@H]2C)c1 | 2,004,847,704 | [C][C][=C][N][=N][C][Branch1][=N][O][C][C][C@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][=C][Ring1][S] |
F[C@@H]1CCCN(C[C@@]23CCNC[C@H]2C3)C1 | 1,958,943,315 | [F][C@@H1][C][C][C][N][Branch1][=N][C][C@@][C][C][N][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][Ring1][=C] |
Cc1cc(F)ccc1CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C)(C#N)CC1 | 1,542,224,628 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][Branch2][Ring1][Ring1][C@@H1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][C][Ring1][=Branch2] |
CC#CCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OC)c1F | 815,103,223 | [C][C][#C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][F] |
CCc1nn2c(N)c(C(=O)O)cnc2c1-c1cc(C(F)(F)F)cc(Br)n1 | 2,081,195,315 | [C][C][C][=N][N][C][Branch1][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][C][Ring1][#Branch2][=C][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][Br][=N][Ring1][O] |
CC1(CCCCN2CCC[C@@H](OCC(F)(F)F)C2)OCCO1 | 838,851,310 | [C][C][Branch2][Ring1][=Branch2][C][C][C][C][N][C][C][C][C@@H1][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N][O][C][C][O][Ring2][Ring1][Branch1] |
Cn1ccnc1C[C@H](O)[C@H](N)c1ccccc1 | 696,417,356 | [C][N][C][=C][N][=C][Ring1][Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C=C[C@@H]1OCC[C@H]1C(=O)NCCN(CCO)C(=O)C1(F)CCCC1 | 1,058,025,245 | [C][=C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][Branch1][C][F][C][C][C][C][Ring1][=Branch1] |
C[C@@H]1CCCC[C@H]1OCC(=O)NCCN(C/C=C/Cl)C1CC1 | 1,404,265,294 | [C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][/C][=C][/Cl][C][C][C][Ring1][Ring1] |
C#CCN[C@@H]1CN(C(=O)C(C)(C)N(C)C2CCCC2)C[C@H]1C | 1,054,827,885 | [C][#C][C][N][C@@H1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][C][C@H1][Ring1][P][C] |
CO[C@@H]1C[C@@H]2C[C@H]1CN2c1cc(C)cc(Br)c1CO | 2,340,733,193 | [C][O][C@@H1][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][O] |
C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc(S(N)(=O)=O)c(Cl)c1 | 726,063,872 | [C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][Cl][=C][Ring1][O] |
Cc1cc(N(C)C)cc(C)c1CC(=O)NC[C@@](C)(O)c1ccccc1 | 865,884,859 | [C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CSCC[C@H](O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cc(O)ccc2F)C1 | 1,780,910,118 | [C][S][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][C][C@@][Ring1][=Branch1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][=Branch1] |
C#CCN1CCC(C(=O)N2CC[C@@H](N(C)C[C@@H]3CCOC3)C2)CC1 | 980,479,889 | [C][#C][C][N][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=N][N][Branch1][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Branch1] |
CCC[C@@H](CN)NC[C@@H]1CC[C@@H](C)O1 | 389,303,653 | [C][C][C][C@@H1][Branch1][Ring1][C][N][N][C][C@@H1][C][C][C@@H1][Branch1][C][C][O][Ring1][=Branch1] |
COc1ccccc1-c1cc(NC(=O)C2(C(F)(F)F)CC2)n[nH]1 | 591,449,238 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1][=N][NH1][Ring1][#C] |
CCOC(=O)[C@H](N)CCSC[C@H]1CC12CC2 | 722,845,743 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][S][C][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
C[C@@H]1CCC[C@@H](S(=O)(=O)NC[C@@]2(Br)CC2(F)F)C1 | 2,082,521,964 | [C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@][Branch1][C][Br][C][C][Ring1][Ring2][Branch1][C][F][F][C][Ring1][P] |
Cc1cc(C(=O)NCC(=O)N2CCC([C@H]3CCCCN3C(=O)c3cnoc3)CC2)no1 | 1,827,751,343 | [C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][=C] |
CC[C@@H]1C[C@@H](C)CN1[C@]1(CN)COCC1(F)F | 2,020,372,078 | [C][C][C@@H1][C][C@@H1][Branch1][C][C][C][N][Ring1][=Branch1][C@][Branch1][Ring1][C][N][C][O][C][C][Ring1][#Branch1][Branch1][C][F][F] |
C[C@H]1[C@@H](C)[C@@H]1C(=O)N1C[C@H](O)CC[C@@H]1C | 1,959,043,390 | [C][C@H1][C@@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][C@@H1][Ring1][#Branch1][C] |
Cc1nc(N2CCN(C(=O)c3cccc(CC#N)c3)CC2)n[nH]1 | 898,175,609 | [C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][C][C][Ring1][P][=N][NH1][Ring2][Ring1][=Branch1] |
CN(C)Cc1ccccc1C(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cn2)c(F)c1 | 486,483,416 | [C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][C] |
CC[C@H](F)C(=O)N(C)C1CN(CC2CC2)C1 | 1,716,746,625 | [C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
COc1ccc([C@]2(c3cccc(OC(C)=O)c3)NC3(CC3)Cc3ccc(Br)cc32)cc1 | 961,617,093 | [C][O][C][=C][C][=C][Branch2][Ring2][O][C@][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring1][#Branch2][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] |
CCN(CCC(N)=O)C(=O)/C=C/c1ccco1 | 928,826,055 | [C][C][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1] |
Cc1cc(F)ccc1N(Cc1ccco1)C(=O)[C@H](NC(=O)c1ccccc1Cl)C(C)C | 501,140,027 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][C] |
CC[C@H](CC(=O)N1CCC[C@@H]1CN(C)Cc1ccn(C)n1)C(C)C | 1,393,886,434 | [C][C][C@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Branch1][C][C][C] |
Cc1ccnc(CNC(=O)CN(C(=O)OC(C)(C)C)C2CCOCC2)c1Br | 2,288,170,770 | [C][C][=C][C][=N][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][Br] |
C[C@@H](O)[C@H](NC(=O)c1cc2ccccc2nc1O)c1ccccc1F | 1,640,723,780 | [C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
Cc1cc(S(C)(=O)=O)ccc1NC(=O)C(=O)NCc1ccn(Cc2ccccc2)n1 | 556,551,758 | [C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N] |
c1cc(OC[C@H]2CCN2)ncc1C1CC1 | 1,961,732,808 | [C][=C][C][Branch1][=Branch2][O][C][C@H1][C][C][N][Ring1][Ring2][=N][C][=C][Ring1][N][C][C][C][Ring1][Ring1] |
CN(C)[C@]1(C)CCN(C[C@@]2(C)CCCN2)C1 | 1,937,545,226 | [C][N][Branch1][C][C][C@][Branch1][C][C][C][C][N][Branch1][N][C][C@@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][Ring1][=N] |
Cc1nc(CN(C)c2cc(F)ccc2N)no1 | 1,946,529,402 | [C][C][=N][C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][=N][O][Ring1][S] |
Cc1sc(Cl)cc1N1C[C@@H](N)C[C@@H](O)C1 | 1,960,833,966 | [C][C][S][C][Branch1][C][Cl][=C][C][=Ring1][=Branch1][N][C][C@@H1][Branch1][C][N][C][C@@H1][Branch1][C][O][C][Ring1][Branch2] |
CCCC[C@@H](O)[C@@H](NCC)c1c(C)cnn1C | 1,943,731,447 | [C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring2][N][C][C][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C] |
CC1(C)CCC[C@H](CN[C@@H](C(=O)O)C2CC2)O1 | 714,341,327 | [C][C][Branch1][C][C][C][C][C][C@H1][Branch1][S][C][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][O][Ring1][S] |
CCN(CCNCCC1CC1)C(=O)[C@@H]1CCS(=O)(=O)N1 | 1,482,968,619 | [C][C][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1] |
O=C(CCc1ccc[nH]1)NC1CCN(C2CCN(C(=O)c3cc4cccnn4n3)CC2)CC1 | 1,834,830,612 | [O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][N][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch1] |
COCC(COC)[C@H](NN)[C@H]1CCCC[C@H]1F | 2,022,016,782 | [C][O][C][C][Branch1][Ring2][C][O][C][C@H1][Branch1][Ring1][N][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][F] |
CC1(C)CN(C[C@@H]2[C@H]3[C@H]4C[C@@H]2C[C@H]43)[C@@H]1CO | 1,989,053,895 | [C][C][Branch1][C][C][C][N][Branch1][#C][C][C@@H1][C@H1][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C@@H1][Ring1][=N][C][O] |
CCN[C@H](c1cnn(C)c1)[C@@H](O)c1cccc(Br)c1F | 2,147,556,476 | [C][C][N][C@H1][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][F] |
C1CO[C@H](CCNC[C@H]2[C@H]3NCCC[C@H]23)C1 | 1,938,159,946 | [C][C][O][C@H1][Branch1][S][C][C][N][C][C@H1][C@H1][N][C][C][C][C@H1][Ring1][#Branch1][Ring1][=Branch1][C][Ring1][S] |
Cc1cocc1C(=O)NCCCN(C(=O)CC(C)(F)F)C1CC1 | 1,493,098,293 | [C][C][=C][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][F][F][C][C][C][Ring1][Ring1] |
C[C@H]1C[C@@H](C(=O)NC2(C)CC=CC2)CCN1C | 655,227,419 | [C][C@H1][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][C][N][Ring1][#C][C] |
CCc1occc1C(=O)NC1CC(CNC(=O)/C=C/c2ccc[nH]2)C1 | 1,718,067,306 | [C][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][#C] |
CCC(C)(C)CC(=O)NCC[C@H]1CCCCN1C(=O)[C@@H](C)COC | 1,409,819,217 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][O][C] |
CCCCNC(=O)[C@H](C)NCCN(C)C(=O)[C@@H]1CCNC1=O | 1,267,414,293 | [C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][N][C][Ring1][Branch1][=O] |
CO[C@@H]1C[C@H]1CN[C@@H](C)CN1CCCCC1 | 689,912,051 | [C][O][C@@H1][C][C@H1][Ring1][Ring1][C][N][C@@H1][Branch1][C][C][C][N][C][C][C][C][C][Ring1][=Branch1] |
C[C@@]12CNC[C@@H]1CN(CC=CBr)C2 | 1,925,405,175 | [C][C@@][C][N][C][C@@H1][Ring1][Branch1][C][N][Branch1][Branch1][C][C][=C][Br][C][Ring1][N] |
Cc1nc(CNC/C=C\CNC(=O)c2cc(C(C)C)on2)cs1 | 1,268,572,586 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][N][=Ring1][Branch2][=C][S][Ring2][Ring1][=Branch1] |
CO[C@@H]1CCCN(C(=O)NC[C@H]2CCC[C@@H](C(F)(F)F)O2)CC1 | 926,391,353 | [C][O][C@@H1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1] |
O=C(Nc1ccccc1SCC(F)(F)F)N1CCC[C@H](CN2CCCCCC2)C1 | 590,821,208 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C@H1][Branch1][O][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=C] |
CC(C)c1ccccc1NC(=S)NNC(=O)c1cn(C)nc1-c1ccncc1 | 727,172,933 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CO[C@@H]1CCC[C@@H]1OC1CC(CC(=O)O)C1 | 1,982,423,824 | [C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][Branch2] |
N[C@@H]1CC[C@@H]1CN1CCCC[C@H]1CF | 1,878,030,266 | [N][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][F] |
C[C@](O)(c1ccoc1)c1ccc2nncn2c1 | 686,860,814 | [C][C@][Branch1][C][O][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] |
CC(=O)c1ccc(S(=O)(=O)NC(=O)[C@H](c2ccccc2)N2CCc3ccccc32)cc1 | 772,635,323 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][N] |
CCC[C@@H]1C[C@@H]1CNCc1c(CN)cnn1C | 2,022,421,442 | [C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][N][C][C][=C][Branch1][Ring1][C][N][C][=N][N][Ring1][#Branch1][C] |
Cc1c(NC(=O)C(=O)NCCn2cnc3ccccc32)cccc1C(=O)N1CCOCC1 | 523,063,994 | [C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
CC[C@H]1NC[C@@H]1NC[C@]1(O)CCC[C@H](C)C1 | 1,991,563,567 | [C][C][C@H1][N][C][C@@H1][Ring1][Ring2][N][C][C@][Branch1][C][O][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2] |
C=C1CC(C)(C(=O)N2C[C@@H](O)[C@H](CNC(=O)C3(CC)CC3)C2)C1 | 1,081,744,400 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][Ring1][Branch1][C][Ring1][#C][C][Ring2][Ring1][=Branch1] |
O=C(NCC1CC=CC1)[C@]1(CF)CCNC1 | 1,966,949,206 | [O][=C][Branch1][#Branch2][N][C][C][C][C][=C][C][Ring1][Branch1][C@][Branch1][Ring1][C][F][C][C][N][C][Ring1][#Branch1] |
CN[C@H](CN(C)[C@@H]1C[C@H](C)O[C@H]1C)[C@H](C)OC | 2,019,532,786 | [C][N][C@H1][Branch1][P][C][N][Branch1][C][C][C@@H1][C][C@H1][Branch1][C][C][O][C@H1][Ring1][=Branch1][C][C@H1][Branch1][C][C][O][C] |
CCNC(=O)Nc1ccc(C)c(NC(=O)C(=O)N2CCC[C@@H](c3nnc(S)n3C)C2)c1 | 787,558,366 | [C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][N][C][=N][N][=C][Branch1][C][S][N][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch2] |
Cc1[nH]c(=N)[nH]c(=NC2CCC(F)CC2)c1C | 1,996,440,621 | [C][C][NH1][C][=Branch1][C][=N][NH1][C][=Branch1][=N][=N][C][C][C][C][Branch1][C][F][C][C][Ring1][#Branch1][C][=Ring1][#C][C] |
Cc1cnoc1C(=O)N1CC[C@]2(CCN(C(=O)[C@@H](C)C#N)C2)C1 | 953,210,677 | [C][C][C][=N][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][Ring1][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][Ring1][O][C][Ring1][#C] |
COc1cc(C(=O)N2CCC[C@H]3CN(C(=O)[C@@H](C)C#N)C[C@H]32)on1 | 963,730,673 | [C][O][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C@H1][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][C@H1][Ring1][O][Ring1][#C][O][N][=Ring2][Ring1][=Branch1] |