smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C=CCN1CCC[C@@H]([C@H](C)NC(=O)c2ccc3nn[nH]c3c2)C1 | 1,025,617,098 | [C][=C][C][N][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2] |
NCc1ccc(O)cc1F | 2,524,620 | [N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F] |
CON(C)C(=O)CCNC[C@H]1CCCCN1S(C)(=O)=O | 819,308,659 | [C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
C[C@@H]1[C@H](CN(C)C[C@H]2C=CCCN2)C1(F)F | 1,985,692,021 | [C][C@@H1][C@H1][Branch1][#C][C][N][Branch1][C][C][C][C@H1][C][=C][C][C][N][Ring1][=Branch1][C][Ring1][=N][Branch1][C][F][F] |
COC(=O)[C@](N)(CN(C)C[C@@H]1COCCO1)C1(Cl)CC1 | 2,206,465,380 | [C][O][C][=Branch1][C][=O][C@][Branch1][C][N][Branch1][#C][C][N][Branch1][C][C][C][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][Branch1][C][Cl][C][C][Ring1][Ring2] |
COC(=O)[C@@H](N)CS(=O)(=O)N1CCC2(CC1)CC(O)C2 | 2,286,051,273 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][C][O][C][Ring1][#Branch1] |
CO[C@@H]1CCN(C2(CN)CSC2)[C@H]1C(C)C | 1,985,695,310 | [C][O][C@@H1][C][C][N][Branch1][O][C][Branch1][Ring1][C][N][C][S][C][Ring1][=Branch1][C@H1][Ring1][O][C][Branch1][C][C][C] |
N#Cc1c[nH]c(C(=O)N[C@H]2C[C@@H](NC(=O)c3cnc4n3CCC4)C2)c1 | 973,995,937 | [N][#C][C][=C][NH1][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] |
Cc1nn(C)cc1COC[C@@]12CNC[C@]1(C)C2 | 1,906,338,383 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][O][C][C@@][C][N][C][C@][Ring1][Branch1][Branch1][C][C][C][Ring1][#Branch1] |
COc1cccc(C(=O)N[C@H]2CCN(C(=O)[C@H](C)C#N)C2)c1 | 938,739,870 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][C][Ring1][O][=C][Ring2][Ring1][Ring2] |
O=C(c1nccc(Cl)c1F)N1Cc2cccnc2N2CCC[C@@H]2C1 | 1,774,005,580 | [O][=C][Branch1][=N][C][=N][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=C] |
CCN(CCO)[C@@H]1CCCN(C(=O)[C@H](F)CC2CCCCC2)C1 | 1,368,740,102 | [C][C][N][Branch1][Ring2][C][C][O][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][F][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][P] |
CCO[C@@H]1CC(=NNC(=O)c2cccnn2)[C@H]1OC | 1,119,358,282 | [C][C][O][C@@H1][C][C][=Branch1][#C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1][C@H1][Ring1][=C][O][C] |
C[C@@H](NC(=O)c1c[nH]nc1-c1ccccc1Cl)c1ccc(OCc2cccnc2)cc1 | 530,784,910 | [C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C] |
CCCC1(C(=O)N2CC[C@H](CNC(=O)c3ccncc3)[C@@H](C)C2)CC1 | 1,445,458,938 | [C][C][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Ring1][P][C][C][Ring2][Ring1][=Branch1] |
Cc1cc(C(=O)NC2CC(CNC(=O)C[C@@H]3C[C@H]3C3CC3)C2)oc1C | 1,380,277,010 | [C][C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring1][#C][O][C][=Ring2][Ring1][#Branch1][C] |
c1cc(N2CC[C@@H]3C[C@H]32)ncc1CNC1CC1 | 707,073,114 | [C][=C][C][Branch1][O][N][C][C][C@@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1][=N][C][=C][Ring1][N][C][N][C][C][C][Ring1][Ring1] |
COc1ccc(Cl)cc1CN(C)c1nnc(C(=O)N2CCCC2)n1CC[C@H]1CCOC1 | 1,711,859,434 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][=N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][N][C][C][C@H1][C][C][O][C][Ring1][Branch1] |
Cc1cc(OCC(=O)N2CCC(n3cnnc3C)CC2)ccc1Cl | 1,868,100,938 | [C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][=N][N][=C][Ring1][Branch1][C][C][C][Ring1][N][=C][C][=C][Ring2][Ring1][=Branch1][Cl] |
COc1ccc(CN2CCC(N(C)C(=O)OC(C)(C)C)CC2)cc1SC(F)(F)F | 743,848,155 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][S][C][Branch1][C][F][Branch1][C][F][F] |
CN(CCn1ccnc1)CC1(Cl)CC1 | 1,966,267,167 | [C][N][Branch1][#Branch2][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Branch1][C][Cl][C][C][Ring1][Ring2] |
Cc1n[nH]cc1C(=O)NCCCNC(=O)C[C@H]1CCC(=O)N1C | 1,350,340,756 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C] |
COc1ccncc1[C@](C)(O)C1CCN(C(=O)OC(C)(C)C)CC1 | 1,919,486,119 | [C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
CC[C@H]1CN(C(=O)Cc2ccc[nH]2)CC[C@H]1NCCOCC1CCC1 | 1,733,201,076 | [C][C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][C@H1][Ring1][=C][N][C][C][O][C][C][C][C][C][Ring1][Ring2] |
COCCOCCOCC[C@]1(N)CC[C@@H](C)C1 | 127,846,273 | [C][O][C][C][O][C][C][O][C][C][C@][Branch1][C][N][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
C=CCC(F)(F)C(=O)N[C@@H](C)c1cccc(S(N)(=O)=O)c1 | 814,796,268 | [C][=C][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2] |
NC(=O)CC(=O)N1CCC[C@@H]1c1cccs1 | 265,771,273 | [N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] |
CN(C[C@H](O)CNC(=O)/C=C\C1CC1)C(=O)C[C@H]1CCNC1=O | 1,338,531,471 | [C][N][Branch2][Ring1][Ring1][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][/C][=C][\C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C@H1][C][C][N][C][Ring1][Branch1][=O] |
CC[C@H](CO)N(C)c1ccc(CNC2CC2)cn1 | 385,968,773 | [C][C][C@H1][Branch1][Ring1][C][O][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][C][=N][Ring1][O] |
COc1cccnc1C(=O)C1[C@@H]2CC(N)C[C@@H]12 | 2,003,391,828 | [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][C][C][Branch1][C][N][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1] |
CCCCOCC(=O)N1CC(CNC(=O)[C@@H]2COCCO2)C1 | 1,704,561,377 | [C][C][C][C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][Ring1][=C] |
CCCC(=O)N[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H](O)c3ccco3)CC2)CC1 | 1,833,088,010 | [C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch1] |
C[C@H](C(=O)N[C@H]1CCn2ccnc21)c1ccco1 | 1,526,453,241 | [C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=C][N][=C][Ring1][Branch1][Ring1][Branch2][C][=C][C][=C][O][Ring1][Branch1] |
C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)/C=C\c2ccc(I)o2)CC1 | 812,738,532 | [C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][C][N][Branch1][P][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][C][I][O][Ring1][=Branch1][C][C][Ring1][S] |
CCCn1cc(S(=O)(=O)N[C@H](C)C[S@](C)=O)c(N)n1 | 168,695,318 | [C][C][C][N][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][S@][Branch1][C][C][=O][C][Branch1][C][N][=N][Ring1][S] |
CCO[C@@H](C)C(=O)NC[C@@H](NC(=O)CC1CCCCCC1)C1CC1 | 1,385,843,578 | [C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CCOC(=O)C[C@]1(N)c2ccccc2C[C@H]1C | 2,013,055,451 | [C][C][O][C][=Branch1][C][=O][C][C@][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C] |
Cc1ccc(S(=O)(=O)NC(=O)N2CCc3ccccc3C2)cc1C | 1,858,601,173 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1][C] |
CCN[C@H](C[C@@H]1CCC[C@@H]1NC(=O)OC(C)(C)C)[C@@H](C)CC(C)C | 407,808,559 | [C][C][N][C@H1][Branch2][Ring1][#Branch1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][C] |
Cc1ccc(O)c(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc([N+](=O)[O-])cc5c4OCC5)C3)C2)c1 | 1,838,893,484 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring2][Branch1][C][O][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][Ring1][Branch1][C][Ring2][Ring1][Branch1]... |
CCCC(=O)N(C)C[C@@H]1CCCN(C(=O)c2cncc(Cl)c2)C1 | 1,493,741,452 | [C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C] |
Cc1ccc2c(c1F)O[C@@H](CO)C[C@@H]2O | 2,059,906,872 | [C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][F][O][C@@H1][Branch1][Ring1][C][O][C][C@@H1][Ring1][#Branch2][O] |
CC[C@H](NC(C)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(F)CCCCC3)C2)C1 | 1,829,854,626 | [C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][#Branch2][C][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][C][F][C][C][C][C][C][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1] |
CCCN[C@H](C)[C@@H]1CCN1C[C@H]1C[C@@H](OC)C1 | 1,999,861,640 | [C][C][C][N][C@H1][Branch1][C][C][C@@H1][C][C][N][Ring1][Ring2][C][C@H1][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][=Branch1] |
CN1CCCC[C@H]1C(=O)NC/C=C/CNCc1ccccc1C1CC1 | 1,497,615,894 | [C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CC(C)[C@H](CNC(=O)c1ccco1)NC(=O)C(C)(C)C(C)(F)F | 1,399,541,462 | [C][C][Branch1][C][C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F] |
COc1cc([C@H]2Oc3c(OC)cc(C=O)cc3[C@@H]2C)cc(O)c1OC | 13,462,145 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][#Branch2][C@@H1][Ring1][=N][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][O][C] |
CN(C)[C@H]1CC[C@H]1n1cncc1[C@H]1CCCCN1 | 2,077,023,267 | [C][N][Branch1][C][C][C@H1][C][C][C@H1][Ring1][Ring2][N][C][=N][C][=C][Ring1][Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1] |
COc1ccc(CC(=O)N[C@H](CCSC)C(=O)NCCC2=CCCCC2)cc1OC | 1,861,852,976 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C] |
CCc1nc(NN)cc(N2CC(C(F)F)C2)n1 | 706,497,827 | [C][C][C][=N][C][Branch1][Ring1][N][N][=C][C][Branch1][=C][N][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][#Branch1][=N][Ring1][#C] |
COC(=O)[C@@H]1N=CO[C@@H]1c1nc(C)sc1C | 1,984,074,866 | [C][O][C][=Branch1][C][=O][C@@H1][N][=C][O][C@@H1][Ring1][Branch1][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C] |
C[C@@H]1C[C@@H](NCc2cnn3c2CCCC3)CO1 | 1,940,810,697 | [C][C@@H1][C][C@@H1][Branch1][S][N][C][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][O][Ring1][S] |
C=C[C@@](C)(O)CC(=O)N[C@@H]1CN(CC#Cc2ccccc2)C[C@H]1O | 1,192,525,076 | [C][=C][C@@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=C][O] |
CCC[C@]1(NC[C@H]2C[C@H](N)CCO2)CCOC1 | 2,018,541,863 | [C][C][C][C@][Branch1][=C][N][C][C@H1][C][C@H1][Branch1][C][N][C][C][O][Ring1][#Branch1][C][C][O][C][Ring1][=C] |
Cn1ccnc1[C@@H](NC(=O)N1CCC[C@H]1c1ccc(C(C)(C)C)cc1)c1ccccc1F | 616,043,666 | [C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
N[C@H](Cc1ccc(F)c(Br)c1)c1csc(Cl)c1 | 378,993,365 | [N][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][=C][S][C][Branch1][C][Cl][=C][Ring1][=Branch1] |
Cc1ncc(C(=O)N[C@@H](C)[C@@H](C)NCc2csc(C(C)(C)C)n2)[nH]1 | 1,409,273,160 | [C][C][=N][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][NH1][Ring2][Ring1][#Branch1] |
CC1(C)CCC(C)(C)[C@@H](Nc2oc(C(=O)O)cc2Br)C1 | 2,290,311,710 | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][P][N][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Ring1][Branch2][Br][C][Ring2][Ring1][Ring1] |
CC[C@H](F)C(=O)NCCCNC(=O)c1cncc(-c2ccccc2)c1 | 1,687,053,469 | [C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N] |
CC(=O)c1cccc(S(=O)(=O)NCC(=O)N2CCN(c3c(F)cccc3F)CC2)c1 | 1,630,922,676 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][=C][=C][Ring2][Ring1][O] |
Cn1ncc2c1CCCN(CCCN(C(=O)OC(C)(C)C)C1CC1)C2 | 930,713,271 | [C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Branch1] |
C[C@@H]1CC[C@H]1N(C)C(=O)C[C@@H]1CCCNC1 | 1,977,441,745 | [C][C@@H1][C][C][C@H1][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][C][C][C][N][C][Ring1][=Branch1] |
CN(CC(C)(F)F)c1ncccc1C(=N)N | 692,349,739 | [C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][F][F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][N] |
CC(C)C1(NCCC(=O)NC2CC2)CCC1 | 1,937,794,567 | [C][C][Branch1][C][C][C][Branch1][=C][N][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][C][Ring1][=N] |
COc1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)[C@@H]2C)cc1C(=N)O | 331,028,157 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][Branch2][C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=N][O] |
O=C(Nc1ccc2nc(C3CCC3)[nH]c2c1)C1CCN(c2nc3ccccc3s2)CC1 | 524,236,008 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][NH1][C][Ring1][=Branch2][=C][Ring1][=N][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] |
COC(=O)[C@@H]1CCN1Cc1ccc2c(c1)OCO2 | 130,943,720 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][N][Ring1][Ring2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
C[C@@]1(C(=O)NCCCC2CC2)CNCC1(F)F | 2,252,957,292 | [C][C@@][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Ring1][C][N][C][C][Ring1][=C][Branch1][C][F][F] |
C[C@H](O)[C@@H](N)C(=O)OC[C@H]1C[C@H]1c1ccccc1 | 2,080,290,225 | [C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN(Cc1ccccc1C#N)[C@H]1CCN(C(=O)c2cnn(C)n2)C1 | 972,544,329 | [C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][=N] |
O=C1C[C@H](NC[C@@H]2C[C@@H]3CCC[C@@H]3C2)CCN1 | 2,011,955,948 | [O][=C][C][C@H1][Branch1][#C][N][C][C@@H1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2][C][C][N][Ring1][S] |
COCC(=O)NCC1(NC(=O)CNC(=O)c2ccco2)CC1 | 1,378,599,403 | [C][O][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][#C] |
CC[C@](C)(NC(=O)NCc1ccc(S(=O)(=O)CC)s1)C1CC1 | 664,782,010 | [C][C][C@][Branch1][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
COC1CC2(C1)C[C@@H]2N[C@H]1COC[C@H]1C | 1,928,030,688 | [C][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C@@H1][Ring1][Ring2][N][C@H1][C][O][C][C@H1][Ring1][Branch1][C] |
CCOc1cccc([C@H](C)NC(=O)NNC(=O)Cn2ccc3ccccc32)c1 | 104,792,975 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][=Branch2] |
CC[C@H](C)OC(=O)N1CCN[C@@H](C)CC1 | 1,931,839,143 | [C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C@@H1][Branch1][C][C][C][C][Ring1][Branch2] |
CN[C@H](CCO)CN1CCC[C@H](C)CC1 | 82,989,527 | [C][N][C@H1][Branch1][Ring2][C][C][O][C][N][C][C][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2] |
O=C(N1CCC[C@@H]1CCO)[C@@]12CCC[C@@H]1C2 | 693,226,225 | [O][=C][Branch1][O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][O][C@@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
C[S@](N)(=O)=NC[C@H]1CCC[C@@H]2C[C@H]12 | 1,954,352,061 | [C][S@][Branch1][C][N][=Branch1][C][=O][=N][C][C@H1][C][C][C][C@@H1][C][C@H1][Ring1][#Branch1][Ring1][Ring1] |
COC(=O)c1cccc(CN2CCCO2)c1 | 273,190,878 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][C][C][O][Ring1][Branch1][=C][Ring1][N] |
Cn1nc2ccccc2c1[C@H]1OCC[C@@H]1O | 1,952,577,304 | [C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C@H1][O][C][C][C@@H1][Ring1][Branch1][O] |
CC(C)(O)CC(=O)N1CC[C@H]2OCCN(c3ccnc(C#N)n3)[C@H]2C1 | 1,040,000,502 | [C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][N][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C@H1][Ring1][=C][C][Ring2][Ring1][C] |
CC(C)CN(C[C@@H]1C[C@@H]1C(=O)O)C1COC1 | 1,990,050,557 | [C][C][Branch1][C][C][C][N][Branch1][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][O][C][Ring1][Ring2] |
CC[C@@H]1C[C@@H](C)CN1c1nnc(C(=O)N2CCCC2)n1Cc1cccc(Br)n1 | 1,499,384,977 | [C][C][C@@H1][C][C@@H1][Branch1][C][C][C][N][Ring1][=Branch1][C][=N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1] |
CS(=O)(=O)C[C@H]1CCCN(C(=O)C[C@@H]2CCNC2=O)C1 | 1,436,529,117 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C@@H1][C][C][N][C][Ring1][Branch1][=O][C][Ring1][#C] |
CCCc1cc(N[C@@H]2C[C@H]3COC[C@@H]32)ncn1 | 1,940,433,897 | [C][C][C][C][=C][C][Branch1][=N][N][C@@H1][C][C@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][=N][C][=N][Ring1][=C] |
Cn1cnc2ccc(OC3(CCN)CC3)nc21 | 2,214,481,156 | [C][N][C][=N][C][=C][C][=C][Branch1][N][O][C][Branch1][Ring2][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][=N][Ring1][S] |
CN(CCCNC(=O)c1cccc(C(C)(C)C)c1)Cc1ccnn1C | 1,490,264,523 | [C][N][Branch2][Ring1][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][=C][C][=N][N][Ring1][Branch1][C] |
CCn1c(C)cc(C(=O)CN2CC(C)(C)O[C@]3(CCOC3)C2)c1C | 361,522,542 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][Branch1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][N][=C][Ring2][Ring1][Branch1][C] |
CCOC(=O)c1cc(CO)cc(OC)c1CC | 2,060,019,610 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C] |
CC1CCN(CCN2CCC(=O)CC2)CC1 | 723,458,563 | [C][C][C][C][N][Branch1][=C][C][C][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][#C] |
CNC(=O)c1cccc(CNCC[C@@H](C)NC(=O)[C@@H](C)C(C)(C)C)c1 | 1,699,114,195 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] |
COc1cc(C)cc(=N[C@@H](C)C[C@@H](C)O)[nH]1 | 1,980,372,551 | [C][O][C][=C][C][Branch1][C][C][=C][C][=Branch1][N][=N][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][O][NH1][Ring1][=C] |
C[C@H]1C[C@H](C)N(S(=O)(=O)c2ccc(Cl)c(CO)c2Cl)C1 | 165,639,578 | [C][C@H1][C][C@H1][Branch1][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2][Cl][C][Ring2][Ring1][Ring1] |
O=C1OCCCN1c1ccccc1CCO | 1,939,512,470 | [O][=C][O][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O] |
COC(=O)Nc1cc(NC(=O)N[C@H](Cc2cccc(F)c2)c2cccc(F)c2)ccc1F | 727,593,686 | [C][O][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][#Branch2][F] |
CC[C@H](C)[C@H](NCCOc1ccc(C#N)cc1OC)C(N)=O | 887,059,099 | [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C][C][Branch1][C][N][=O] |
CC(C)(C)OC(=O)N1C[C@](O)(c2ccc(C(=O)O)o2)[C@H]1C(C)(C)C | 2,020,126,979 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2][C@H1][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C] |
OC[C@@]12CCCO[C@H]1CN(c1cccnc1)C2 | 2,216,726,796 | [O][C][C@@][C][C][C][O][C@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C] |
CCN[C@H](c1coc(CNC(=O)OC(C)(C)C)n1)c1ccns1 | 1,938,764,789 | [C][C][N][C@H1][Branch2][Ring1][=Branch2][C][=C][O][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=C][C][=C][C][=N][S][Ring1][Branch1] |