smiles
large_stringlengths
5
271
zinc_id
int64
213
2.38B
SELFIES
stringlengths
13
1.1k
CO[C@@H](CNC(=O)OC(C)(C)C)CC(=O)N(Cc1ccc(F)cc1)CC1CC1
1,586,128,098
[C][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring1]
Cc1noc(C)c1CCn1c(C(=O)NC(C)C)nnc1N1CCN(C)C(=O)[C@@H]1C
1,751,947,556
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][Ring1][O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][C]
COC(=O)c1ccc(OCCNC(=O)Nc2ccccc2S(C)(=O)=O)cc1
609,422,534
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][#Branch1]
c1cncc(-c2cn3nc(NCc4ccnc(N5CCCC5)c4)sc3n2)c1
302,103,509
[C][=C][N][=C][C][Branch2][Ring2][Branch1][C][=C][N][N][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][S][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O]
COC(=O)[C@@]1(c2ccccc2)CCN(C(=O)[C@H](C)NC(=O)c2ccccc2)C1
583,279,825
[C][O][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2]
COCCN(C(=O)[C@@H](C)S(=O)(=O)C1CCOCC1)[C@H](C)c1ccccc1
481,557,613
[C][O][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
C=C[C@@H](CC)CC(=O)NC1(C)CCN(Cc2c(C)nnn2CC)CC1
1,733,360,011
[C][=C][C@@H1][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][Branch1][=C][C][C][=C][Branch1][C][C][N][=N][N][Ring1][=Branch1][C][C][C][C][Ring1][S]
C[C@H](CCCCO)NC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1
650,707,183
[C][C@H1][Branch1][=Branch1][C][C][C][C][O][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]
CC(C)(Cc1ccccc1)C(=O)NC[C@H]1CCN(C(=O)c2scnc2C2CC2)[C@@H]1c1cccnc1
1,803,019,314
[C][C][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C@@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1]
Cc1cc2cccc(C(=O)N3CCC([C@@H]4CCCCN4C(=O)c4ccc5c(c4)CCN5C)CC3)c2[nH]1
1,828,240,923
[C][C][=C][C][=C][C][=C][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=N][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][S][NH1][Ring2][Ring2][Ring1]
Cc1ccc(C)n1-c1sccc1C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1
120,680,044
[C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O]
Cc1cc(N2[C@H]3CC[C@@H]2C[C@@H]3NC(=O)c2cc[nH]c2C2CCC2)nc(CO)n1
1,055,199,844
[C][C][=C][C][Branch2][Ring1][=C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][C][Ring1][Ring2][=N][C][Branch1][Ring1][C][O][=N][Ring2][Ring1][O]
CO[C@H]1c2ccccc2C[C@H]1NC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N
1,683,237,082
[C][O][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][N][C][#N]
CC[C@H](O)CN(Cc1ccccc1)C(=O)NC[C@H](C)N1CCc2ccccc2C1
435,908,992
[C][C][C@H1][Branch1][C][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
C=C(C)CCC(=O)N[C@H]1CC12CCN(C(=O)c1ccncc1)CC2
1,744,169,362
[C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][Ring1][Ring1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C]
COc1ccc(NC(=O)C(=O)N[C@H](C)CCc2ccc(O)cc2)c2cccnc12
67,327,781
[C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring2][Ring1][O][Ring1][=Branch1]
O=C(CN1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2)Nc1cccc(F)c1
1,096,042,337
[O][=C][Branch2][Ring1][=N][C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
C=C(C)CCS[C@H]1CC[C@@H]1N
1,887,479,169
[C][=C][Branch1][C][C][C][C][S][C@H1][C][C][C@@H1][Ring1][Ring2][N]
O=C(Nc1ccc(C(=O)N2CCOCC2)c(F)c1)N1CC[C@H](c2ccccc2)C1
189,541,507
[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][#C][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O]
CC(C)C[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H]1COCCN1CC(F)F
1,443,911,722
[C][C][Branch1][C][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C][Branch1][C][F][F]
Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)CCn1cc([N+](=O)[O-])nc1C
61,161,872
[C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][=C][Ring1][Branch2][C]
COc1cc(CCNC(=O)c2cccc(NC(=O)c3cccnc3)c2)ccc1O
604,084,026
[C][O][C][=C][C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][=C][C][=C][Ring2][Ring1][#Branch2][O]
COCCCNC(=O)[C@H](C)N1CCN(c2nnc(C3CCC3)n2Cc2cc(C)no2)CC1
1,316,050,431
[C][O][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1]
O=C([C@H]1CC1(F)F)N1CC2(CCCN2C(=O)Cc2ccc3c(c2)CCCO3)C1
1,843,919,401
[O][=C][Branch1][#Branch2][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][N][C][C][Branch2][Ring1][N][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][Branch1]
CC1(C(=O)NC[C@@H]2CCN(C(=O)[C@@H]3CCCc4c3[nH]c3ccc(Cl)cc43)[C@H]2c2cccnc2)CC1
1,806,154,986
[C][C][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C@H1][Ring2][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring2][C]
CC[C@@H](C)NC(=O)[C@@H](C)NS(=O)(=O)c1cnc(Cl)c(Br)c1
885,381,902
[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2]
O=C1[C@@H](N2CCC[C@H](Oc3ncccc3F)C2)CCCN1Cc1ccccc1
785,833,308
[O][=C][C@@H1][Branch2][Ring1][Branch1][N][C][C][C][C@H1][Branch1][O][O][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C][C][C][C][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)N[C@H](C)[C@@H]3CN(C)CCO3)n(C)c2)C1
676,257,589
[C][C@@H1][C][C][C][N][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][N][Branch1][C][C][C][=Ring2][Ring1][C][C][Ring2][Ring1][O]
C=C[C@@H](NC[C@@H](CC(C)C)OC)C(=O)O
1,609,272,202
[C][=C][C@@H1][Branch1][=C][N][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][O][C][C][=Branch1][C][=O][O]
Cc1nn(C)c(Br)c1[C@H](CC#CC1CCCC1)NN
2,274,122,696
[C][C][=N][N][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C@H1][Branch1][O][C][C][#C][C][C][C][C][C][Ring1][Branch1][N][N]
O=C(/C=C/C1CC1)N1CC2(CCCN2C(=O)c2c(Cl)ccc(Cl)c2O)C1
1,845,475,813
[O][=C][Branch1][Branch2][/C][=C][/C][C][C][Ring1][Ring1][N][C][C][Branch2][Ring1][#Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][Ring2][Ring1][Ring1]
COc1cc(CNC(=O)[C@H]2CCO[C@H]2CNC(=O)OC(C)(C)C)ccc1OCC(N)=O
1,630,265,244
[C][O][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C@H1][C][C][O][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Branch2][O][C][C][Branch1][C][N][=O]
CCCCOC1CCN([C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)CC1
464,849,048
[C][C][C][C][O][C][C][C][N][Branch2][Ring1][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][#Branch1]
CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccnc3C)CCO2)C1
1,834,043,127
[C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][O][Ring1][#C][C][Ring2][Ring1][Branch1]
COc1cc(OC)cc(N2CC[C@@H](N3C[C@@H](C)OC4(CCOCC4)C3)C2=O)c1
333,247,536
[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][S][N][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][C@@H1][Branch1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][Ring1][P][=O][=C][Ring2][Ring1][#Branch2]
C#CCC[C@@](C)(CN)c1ccccc1
405,173,648
[C][#C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
C=CCCCC(=O)N(C)[C@@H](CNC(=O)c1c(C)noc1C)C1CC1
1,735,166,020
[C][=C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][C][Ring1][Ring1]
O=C(Nc1cccc(CN2CCCC2=O)c1)N[C@@H]1COc2ccccc2[C@H]1O
808,815,942
[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N][N][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][O]
CC(C)OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc2ccoc2c1
1,799,969,135
[C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2]
CCOc1ccccc1N1CCN(Cn2ncc3cc(C(=O)OC)ccc32)CC1
919,936,320
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][#Branch1][C][N][N][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][Ring1][=N][C][C][Ring2][Ring1][Ring2]
CN1CCN(C(=O)Nc2cc3c(nc2O)CCCC3)C[C@@H]1Cc1ccccc1
650,262,528
[C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][=Branch2][C][C@@H1][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2-n2ccc(C(N)=O)n2)c1C
509,647,150
[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][Branch2][=C][Ring2][Ring1][#Branch2][C]
CC(C)c1nn(C)cc1NCc1cc(I)cc([N+](=O)[O-])c1
554,976,952
[C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][C][=C][C][Branch1][C][I][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
C=C(C)CN(C)[C@H](C)[C@@H]1CCCOC1
1,956,632,839
[C][=C][Branch1][C][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][C][C][C][O][C][Ring1][=Branch1]
C[C@H]1CN(C(=O)C(=O)Nc2ccc(F)cc2C(F)(F)F)C[C@@](C)(C(F)F)O1
664,688,741
[C][C@H1][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][F][F][O][Ring2][Ring1][#Branch2]
O=C(CC(F)(F)C(=O)O)N1CCC([C@H]2CCCCN2C(=O)COCCO)CC1
1,830,369,830
[O][=C][Branch1][=C][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O][N][C][C][C][Branch2][Ring1][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][O][C][C][Ring2][Ring1][Ring1]
Cc1cccc2c1N1C[C@@H](C#N)C[C@@H]1C2
260,749,320
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][Ring1][C][#N][C][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2]
NC(=O)c1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2C[C@@H]2F)CCO3)cc1
1,832,131,907
[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][F][C][C][O][Ring1][=N][C][=C][Ring2][Ring1][#Branch2]
CCCN(CCC#N)CCc1cccnc1
1,980,725,268
[C][C][C][N][Branch1][Branch1][C][C][C][#N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
COc1cccc(C(=O)c2ccc(C(=O)OCC(=O)NC[C@@H]3CCCO3)cc2)c1
781,245,540
[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O]
Cc1nccn1CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)COCCO)[C@H]2C1
1,789,918,915
[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][O][C][C][O][C@H1][Ring1][=C][C][Ring2][Ring1][C]
CCN(C#N)c1ccc(F)c(C#N)c1
334,663,661
[C][C][N][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2]
C=C[C@@H](CO)NC(=O)Nc1ccc(F)c(F)c1
349,909,713
[C][=C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2]
C=CC(C)(C)C(=O)N(C)CCOCCN(C)C(=O)c1ccc(C)cc1
1,719,588,219
[C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
Cc1ccc(Cl)c2c1N(S(=O)(=O)C[C@@]1(OC(C)C)CCOC1)CCC2
1,475,369,782
[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][O][C][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring1]
CO[C@H](C)c1noc(CN2CCCN(Cc3nc4ccccc4n3C)CC2)n1
177,468,475
[C][O][C@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=N][C][N][C][C][C][N][Branch1][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2]
NN[C@H](C#Cc1cccc(Br)c1)[C@H]1CC2(CCC2)CO1
2,296,231,832
[N][N][C@H1][Branch1][=C][C][#C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][O][Ring1][Branch2]
Cc1nn(C)c(Br)c1C(=O)NC1CCC(O)(c2cccnc2)CC1
800,941,944
[C][C][=N][N][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N]
Cc1cc(C(=O)N2CCOC[C@]3(CN(C(=O)CCn4ccnn4)CCO3)C2)n[nH]1
1,840,447,693
[C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch2][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=C][N][=N][Ring1][Branch1][C][C][O][Ring1][#C][C][Ring2][Ring1][Branch1][=N][NH1][Ring2][Ring1][N]
C[C@@H](NCC1(N2CCCCC2)CCN(C)CC1)c1ccc(N2CCCCC2)c(F)c1
766,198,934
[C][C@@H1][Branch2][Ring1][Branch2][N][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N]
CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)Cc2cccc(Cl)c2)C1
67,923,821
[C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1]
CCC(=O)N(C)c1ccc(NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1
1,522,459,202
[C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][=Branch1]
C[C@@H](Nc1nc(Cl)c(C#N)s1)c1ccc(Cl)c(F)c1
1,322,546,507
[C][C@@H1][Branch1][S][N][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][#N][S][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2]
C=C[C@H](C)ONC(=O)c1cnc(OC2CCOCC2)c(Cl)c1
846,554,321
[C][=C][C@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=C]
Cc1cc(CCNC(=O)c2ccc(S(=O)(=O)C3CC3)cc2)c(C)n1-c1ccccc1
1,438,177,095
[C][C][=C][C][Branch2][Ring1][=C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=C][Branch1][C][C][N][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
COc1cccc(COCCNC(=O)N[C@@H](C)c2ccccc2-n2cccn2)c1
120,242,992
[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][O][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][O]
C#CCCCCC(=O)N1CC=C(CNC(=O)C(C)(C)C2CC2)CC1
1,718,878,877
[C][#C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][C][Ring1][S]
Cc1cc(C(=O)OCc2ccn(-c3cccc(F)c3)n2)ccc1N1CCNC1=O
748,870,842
[C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][N][=C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][C][Ring1][Branch1][=O]
CN(CC(C)(C)S(C)(=O)=O)C(=O)C(=O)N(CC(C)(C)C)CC(C)(C)C
1,119,008,151
[C][N][Branch1][P][C][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
O=C(OCC(=O)N(CC(F)(F)F)c1ccc(Cl)cc1)[C@@H]1C[C@]12CCOC2
1,323,952,271
[O][=C][Branch2][Ring1][=C][O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1]
CCCCN(C(=O)COC(=O)c1cc(C(N)=O)cs1)[C@@H]1CCS(=O)(=O)C1
920,602,296
[C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
C=CCC1(CN[C@]23CCCC[C@@H]2C3)CNC1
722,916,464
[C][=C][C][C][Branch1][=C][C][N][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][N][C][Ring1][=N]
COC(=O)c1c(F)ccc(NC(=O)c2sc([C@H]3CCOC3)nc2C)c1F
602,344,466
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][F]
COCCn1cc(CNC(=O)CC(C)(C)NC(=O)OCc2ccccc2)c(O)nc1=O
1,636,522,013
[C][O][C][C][N][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][Ring2][Ring1][#Branch2][=O]
COc1ccc(CN2CCN(C(=O)CN3CC[C@H]4OCC(=O)N[C@@H]4C3)CC2)cc1
1,653,809,339
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][C][C@H1][O][C][C][=Branch1][C][=O][N][C@@H1][Ring1][#Branch1][C][Ring1][O][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O]
C=CCN[C@H]1C[C@@H](NC(=O)c2cccc(C)n2)C1
1,021,833,553
[C][=C][C][N][C@H1][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Ring1][=C]
C[C@@H](Oc1ccc(Cl)c(Cl)c1)c1nc([C@H]2CCS(=O)(=O)C2)no1
545,701,619
[C][C@@H1][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][C][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][O][Ring1][N]
Cc1cc(C)cc(CC(=O)Nc2ccc(CN3CCC[C@H](C(N)=O)C3)cc2)c1
667,834,322
[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][N][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring1][S][=C][Ring2][Ring1][O]
O=C(Nc1cncc(Br)c1)NC1CCC(N2CCNCC2)CC1
333,077,186
[O][=C][Branch1][=N][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][N]
Cn1c(CCC2CCCC2)nnc1N1CCC(OC[C@@H]2CCCCO2)CC1
1,340,008,559
[C][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][N][N][C][C][C][Branch1][O][O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C]
CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1CC(c2cc(F)ccc2F)=NO1
732,630,022
[C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=N][O][Ring1][=N]
CC#CCN(C)C(=O)CCc1cncc(F)c1
341,020,823
[C][C][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
C[C@@H]1[C@@H](C)N(C(=O)Nc2cc(Cl)cc3c2OCC(=O)N3)[C@H](C)C(=O)N1C
640,134,178
[C][C@@H1][C@@H1][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C]
COc1cc(/C=C/c2nc3ccccc3c(-c3ccccc3)c2CC(=O)O)ccc1OCC(=O)O
747,099,947
[C][O][C][=C][C][Branch2][Ring1][P][/C][=C][/C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][N][O][C][C][=Branch1][C][=O][O]
O=C1NCCN(S(=O)(=O)CCOc2ccccc2)[C@H]1c1ccccc1Cl
579,056,171
[O][=C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCS(=O)(=O)C3(CCCCC3)C2)n1C
508,233,066
[C][C@@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][N][Ring2][Ring1][C][C]
CCc1occc1C(=O)N1CCOC[C@@H]1c1c(C)nn(CC(F)(F)F)c1C
370,528,184
[C][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][O][C]
COc1cccc2[nH]cc(C(=O)Nc3cc([C@@H]4CCCCN4C(=O)c4ccc5cc[nH]c5c4)[nH]n3)c12
1,821,489,882
[C][O][C][=C][C][=C][C][NH1][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][NH1][N][=Ring2][Ring1][=Branch1][C][Ring2][Ring2][C][=Ring2][Ring1][=C]
C=C/C=C/CCNC(=O)[C@@H]1CCO[C@H]1C=C
881,566,469
[C][=C][/C][=C][/C][C][N][C][=Branch1][C][=O][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][=C]
N#Cc1ccc(-c2nc(-c3ccncc3)no2)cn1
115,179,364
[N][#C][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=N][Ring1][P]
C[C@@H](CCOCc1ccccc1)NCc1ccc(C(=O)N2CCOCC2)cc1
876,907,460
[C][C@@H1][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C]
CCOC(=O)c1cnn2c(C(=O)N[C@@]3(C(=O)O)CCCC(C)(C)C3)ccnc12
1,605,579,738
[C][C][O][C][=Branch1][C][=O][C][C][=N][N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][O][=C][C][=N][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2]
C[C@H](NC(=O)C(=O)N1CCC[C@H](c2nc(N(C)C)no2)C1)[C@H](C)N1CCOCC1
561,366,293
[C][C@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][O][Ring1][Branch2][C][Ring1][=C][C@H1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1]
Cn1cnnc1[C@@H]1CCCN1Cc1c[nH]nc1-c1ccc(Br)s1
529,528,835
[C][N][C][=N][N][=C][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1]
O=S(=O)(Cc1cc(F)ccc1Cl)NCc1ccc(-n2ccnc2)c(F)c1
1,666,655,715
[O][=S][=Branch1][C][=O][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N]
C[C@H]1CN(C(=O)C(=O)Nc2cccc(Oc3ccccn3)c2)CCC1(F)F
290,797,211
[C][C@H1][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][C][C][Ring2][Ring1][Branch2][Branch1][C][F][F]
C[C@H](CC(=O)NS(=O)(=O)c1cnc2c(cnn2C)c1)NC(=O)c1ccccc1
1,320,748,209
[C][C@H1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
Cc1cnc(Cl)c(NC(=O)C(=O)NC[C@@H]2CCC[C@H](C(F)(F)F)C2)c1
787,889,938
[C][C][=C][N][=C][Branch1][C][Cl][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch2]
CC(C)C[C@@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cc[nH]n1
546,175,695
[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=Ring1][Branch1]
N#CC1(C(=O)N2CCCC23CN(C(=O)CCCCc2ccc(F)c(Br)c2)C3)CCC1
1,846,974,445
[N][#C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring2][Ring1][C][C][C][C][Ring2][Ring1][N]