smiles
large_stringlengths
5
271
zinc_id
int64
213
2.38B
SELFIES
stringlengths
13
1.1k
COCCn1cc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cn1
630,507,149
[C][O][C][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][Ring1][O][=C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1]
CC(C)(C)OC(=O)N(CCC(=O)N1CCC2(CC1)C[C@@H](O)CCO2)C1CC1
886,100,880
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][C][O][Ring1][=Branch2][C][C][C][Ring1][Ring1]
CC(C)(C)OC(=O)N1CCC[C@@H]1CCNC(=O)NCCS(=O)(=O)NCC1CCC1
780,433,242
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2]
CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)C2(c3ccc(Br)cc3)CC2)cs1
26,432,706
[C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=N][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][=C][S][Ring2][Ring1][Ring1]
CSc1cc(C)c(C#N)cc1[N+](=O)[O-]
2,060,305,056
[C][S][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]
COC(=O)c1ccc(F)c(NC(=O)C(=O)NCc2cccc3c2CCCN3)c1
415,719,992
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Ring1][=Branch1][=C][Ring2][Ring1][Branch2]
COCCO[C@@H]1CCN(C(=O)c2cnn(-c3ccccc3C)c2C(F)(F)F)C1
188,001,036
[C][O][C][C][O][C@@H1][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Ring1][N][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][#Branch1]
COc1cccc(C2CC(=O)C(=CNc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)C(=O)C2)c1
920,975,020
[C][O][C][=C][C][=C][C][Branch2][Ring2][=C][C][C][C][=Branch1][C][=O][C][=Branch2][Ring1][N][=C][N][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Cl][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][#C]
CCc1ccc([C@@H](C/N=C(\N)NC)N(C)C)cc1
264,137,366
[C][C][C][=C][C][=C][Branch1][P][C@@H1][Branch1][=Branch2][C][/N][=C][Branch1][C][\N][N][C][N][Branch1][C][C][C][C][=C][Ring1][S]
CC(C)(C)C(=O)NC[C@@H]1COCCN1CC#Cc1cccc(Cl)c1
1,484,606,552
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C][#C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
COC[C@H](NC(=O)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CC1
269,675,089
[C][O][C][C@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][C][C][C][Ring1][Ring1]
CN(C(=O)c1noc2c1CCCC2)c1ccc(C#N)cc1[N+](=O)[O-]
1,853,277,277
[C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1]
Cn1c(=O)ccn(CC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2cccc(F)c2)c1=O
1,524,895,550
[C][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][=C][=O]
Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCOC[C@H]2c2nnc(C(C)C)o2)n[nH]1
330,291,876
[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][=N][NH1][Ring2][Ring1][Branch1]
CCOC(=O)N[C@H]1CCCN(c2nnc(C(C)C)n2CCNS(C)(=O)=O)C1
1,314,038,706
[C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring2][Ring1][Branch1]
C[C@@H](OCCCNC(=O)NCCC(=O)NC1CCCCC1)c1ccccc1
57,178,307
[C][C@@H1][Branch2][Ring1][#Branch2][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
CC(C)N(CCc1noc(Cc2ccc3c(c2)CCCO3)n1)S(C)(=O)=O
351,354,225
[C][C][Branch1][C][C][N][Branch2][Ring1][=C][C][C][C][=N][O][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1][=N][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O]
c1ccc(C[C@H](CN2CCOCC2)NCc2cn(-c3ccccc3)nn2)cc1
1,647,024,270
[C][=C][C][=C][Branch2][Ring1][P][C][C@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][=C][Ring2][Ring1][N]
CC(C)C(=O)Nc1nc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)Cc2cccs2)cs1
514,568,131
[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][S][Ring2][Ring1][=Branch2]
CN1C(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)Cc2ccccc21
617,501,764
[C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2]
CCCCN(C)S(=O)(=O)c1cccc(NC(=O)[C@@H](OC)c2ccccc2)c1
581,376,813
[C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C]
O=C(CCc1cccc(O)c1)N1CC2(CCCN2C(=O)[C@@H](O)c2ccccc2)C1
1,842,793,145
[O][=C][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][Branch2][Ring1][#Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C]
COc1cc2c(cc1C(=O)N1CCC(Oc3ccc(Cl)cn3)CC1)OCO2
1,471,709,933
[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=C][O][C][O][Ring2][Ring1][#Branch1]
Cc1noc(C)c1[C@H](C)NC(=O)C(=O)N1CCc2c1cccc2C(F)(F)F
680,571,785
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
C=CCSCCN[C@@H]1C[C@@H](OC)C1(C)C
1,934,927,647
[C][=C][C][S][C][C][N][C@@H1][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][=Branch1][Branch1][C][C][C]
Cc1ccc(C(=O)N[C@@]23CCC[C@H]2N(C(=O)[C@@H]2C[C@@H]4CCCC[C@@H]42)CC3)cn1
1,014,178,989
[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@][C][C][C][C@H1][Ring1][Branch1][N][Branch1][P][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch2][C][C][Ring2][Ring1][C][C][=N][Ring2][Ring1][O]
CCc1c(C(=O)Nc2ccc(C(=O)OC)c(C(=O)O)c2)cnn1CCC(C)C
1,597,411,486
[C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=N][C][=N][N][Ring2][Ring1][Branch1][C][C][C][Branch1][C][C][C]
Cc1nc(COc2ccc(/C=C3/SC(Nc4ccccc4C)=NC3=O)cc2)no1
216,902,870
[C][C][=N][C][Branch2][Ring2][Ring2][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=C][/S][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1][=N][O][Ring2][Ring1][N]
COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C[C@@H]1CCN(S(C)(=O)=O)C1
513,881,886
[C][O][C][=Branch1][C][=O][C][C@@H1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N][Ring1][=C][C][C@@H1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2]
CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)C(C)(C)C)ccc1Cl
60,380,043
[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][S][Cl]
C#Cc1ccc(C(=O)NCCN(C)C(=O)c2cccc(C(C)C)c2)nc1
1,496,342,155
[C][#C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][=C][Ring2][Ring1][Branch2]
C[C@H]1CN(C(=O)c2c(-n3cccc3)sc3c2CCCC3)C[C@@H](C)S1(=O)=O
644,643,232
[C][C@H1][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][=C][Ring1][#Branch2][C][C][C][C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][S][Ring2][Ring1][#Branch1][=Branch1][C][=O][=O]
CC[C@H](Nc1ccc(OC)c(N2CCOC2=O)c1)c1cccc(-c2nn[nH]n2)c1
1,604,063,006
[C][C][C@H1][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][=C][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O]
Cc1c(C(=O)N(C)c2ccc(C(=O)NC(C)(C)C)cc2)cnn1C1CCOCC1
413,885,197
[C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][C][=N][N][Ring2][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1]
C[C@H](Cn1c(C2CCCC2)nnc1N1CCN(C[C@@H]2CCCO2)CC1)N(C)C
1,510,046,922
[C][C@H1][Branch2][Ring2][Ring2][C][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][N][N][Branch1][C][C][C]
O=C(Cc1ccnc(O)c1Br)Nc1ccccc1Br
445,252,505
[O][=C][Branch1][=C][C][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][Br][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]
CN1CCC[C@H]1c1cc(C(=O)NCc2ccc(Oc3cccnc3)c(F)c2)n[nH]1
895,878,537
[C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=C][=N][NH1][Ring2][Ring1][#Branch1]
CCCOc1ccc(CNC(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)cn1
502,525,937
[C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][C][Ring1][=C][C][=N][Ring2][Ring1][Branch2]
O=C(OCc1cscc1Br)c1ccnc(O[C@@H]2CCOC2)c1
851,456,286
[O][=C][Branch1][O][O][C][C][=C][S][C][=C][Ring1][Branch1][Br][C][=C][C][=N][C][Branch1][=Branch2][O][C@@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][N]
NC(=O)[C@H](N)CCC(=O)N1CCCC12CN(C(=O)CC(=O)Nc1ccc(F)cc1)C2
1,842,946,469
[N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][P]
Cc1ccc(NC(=O)N[C@@H]2CC23CCOCC3)c(C)c1S(=O)(=O)NC1CC1
575,092,100
[C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1]
C[C@H](CN1CCOCC1)NC(=O)NC[C@@H]1CCCN(c2nccn3cnnc23)C1
428,321,205
[C][C@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][=C][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][#C]
COC(=O)c1ccc(C)c(NC(=O)[C@@H](C)OC(=O)c2csc(C3CC3)n2)c1
747,506,489
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=C][Ring2][Ring1][#Branch1]
CC(C)[C@H](NC(=O)NCC[C@@H](C)N(C)Cc1ccccc1)C1(CO)CCC1
1,223,090,271
[C][C][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1]
C=C(Cl)CON[C@@H]1CCO[C@@H](CC)C1
1,886,357,584
[C][=C][Branch1][C][Cl][C][O][N][C@@H1][C][C][O][C@@H1][Branch1][Ring1][C][C][C][Ring1][Branch2]
C#CC[C@@H](C[C@H](NC)c1ncncc1F)C1CC1
2,260,850,081
[C][#C][C][C@@H1][Branch1][S][C][C@H1][Branch1][Ring1][N][C][C][=N][C][=N][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][Ring1]
C#CC[C@H](C(=O)N[C@@H]1CCCSC1)C1CC1
1,991,299,109
[C][#C][C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C@@H1][C][C][C][S][C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
CN(C)c1cccc(CCC(=O)N2CCCN(C(=O)c3ccccc3)CC2)c1
194,082,225
[C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch2]
C=C[C@@H](C)[C@@H](C)C(=O)N1CCC(N(CCC)C(=O)c2cc[nH]n2)CC1
1,737,367,868
[C][=C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][P]
C[C@@H](C(=O)N1CCCc2ccnc(N(C)C)c21)S(=O)(=O)c1ccc(F)cc1
894,153,223
[C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
C=CCCN(C)Cc1ccc(C=O)o1
1,956,267,912
[C][=C][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][O][Ring1][#Branch1]
CC[C@@H]1[C@@H](NC(=O)c2cc(OC)cs2)CCN1C(=O)C[C@@H]1C[C@H]1C1CC1
985,235,304
[C][C][C@@H1][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][S][Ring1][#Branch1][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1]
C[C@H]1CCc2c(F)cccc2[C@H]1NC(=O)N1CCCN(Cc2cnn(C)c2)CC1
175,659,658
[C][C@H1][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][=C]
O=C(COc1ccccc1-c1ccccc1)NNC(=O)NCc1cc(Cl)c2c(c1)OCCCO2
916,193,944
[O][=C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2]
O=C(c1nn(-c2ccccc2)cc1O)N1CC[C@@](C(=O)O)(c2ccccc2)C1
1,602,629,005
[O][=C][Branch2][Ring1][Ring1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][O][N][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C]
COc1ccc2[nH]cc(/C=C/C(=O)N3CCCC[C@@H]3C3CCN(C(=O)Cc4cccs4)CC3)c2c1
1,830,409,848
[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][Branch1][/C][=C][/C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P]
CC(C)CNC(=O)[C@H](C)OC(=O)c1ccccc1C(=O)N(C)C1CCCCC1
729,238,393
[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1]
Cc1sc(Br)nc1C(=O)Nc1ccc(N2CCOC2=O)cc1
764,416,317
[C][C][S][C][Branch1][C][Br][=N][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N]
C[C@H](C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)N1C[C@H]2CC[C@@H](O)C[C@H]2C1
1,307,928,282
[C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][S][Ring1][=C][N][C][C@H1][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][Ring1][#Branch2]
N#Cc1ccc(O)c2c(N)csc12
306,822,822
[N][#C][C][=C][C][=C][Branch1][C][O][C][C][Branch1][C][N][=C][S][C][Ring1][O][=Ring1][=Branch1]
Cn1cc(Cl)c(C(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCCC2)n1
624,056,981
[C][N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Branch2]
O=C1NC(=O)[C@@H](Cc2ccc(NC(=O)c3cncc(C(F)(F)F)c3)cc2)N1
584,080,526
[O][=C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch2]
COC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)c(C(F)(F)F)c2)s1
1,475,413,181
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][S][Ring2][Ring1][Branch1]
CC[C@H](CNC(=O)CCc1c(C)noc1C)NC(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21
1,688,741,047
[C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][O][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2]
CCc1ccc(NC(=O)C(=O)N(CCCOC)Cc2ccncc2)cc1CC
189,303,759
[C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][C]
O=C1C[C@H](c2nc(-c3cccnc3N3CCCC3)no2)CN1C1CCCCC1
547,074,581
[O][=C][C][C@H1][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=N][O][Ring1][S][C][N][Ring2][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1]
O=C(c1cnc2n1CCCC2)N(CCn1ccnc1)Cc1cccc(Cl)c1
563,855,417
[O][=C][Branch1][=C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
O=C(Nc1ccc(OCc2noc(C3CC3)n2)cc1)N[C@@H]1CC12CCOCC2
580,400,193
[O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][O][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring1][S][N][C@@H1][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][=Branch1]
Cc1nc2ccccc2n1CC(=O)N[C@H](c1nc(-c2nnc[nH]2)no1)C(C)C
178,900,646
[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@H1][Branch1][P][C][=N][C][Branch1][Branch2][C][=N][N][=C][NH1][Ring1][Branch1][=N][O][Ring1][#Branch2][C][Branch1][C][C][C]
CC(C)OC[C@]1(C#N)CCCCC1=O
306,728,945
[C][C][Branch1][C][C][O][C][C@][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][=O]
C#Cc1ncccc1NC(=O)C[C@H](C)CCNC(=O)OC(C)(C)C
2,305,573,794
[C][#C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
COc1ccc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccc(O)cc2)c(C)c1
1,799,697,425
[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][O]
CN(C)C(=O)C(=O)N1CC[C@@H](CNC(=O)c2ccc3nncn3c2)[C@@H]1c1cccnc1
1,809,903,783
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C@@H1][Ring2][Ring1][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
C=C(C)COCCn1c(N2CCCN(CC(=O)N(CC)CC)CC2)nnc1C(C)(C)C
1,359,137,437
[C][=C][Branch1][C][C][C][O][C][C][N][C][Branch2][Ring1][Branch2][N][C][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][C][Ring1][#C][=N][N][=C][Ring2][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C]
Cc1ccn2c(=O)c(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)c3cnoc3)C4)cnc2c1
1,797,066,821
[C][C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][Ring1][#C][=C][N][=C][Ring2][Ring1][#Branch2][C][=Ring2][Ring1][=C]
CCOc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
10,216,298
[C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2]
COc1ccc(OC)c(NC(=O)N[C@H](Cc2ccccc2C)c2ccc(OC)c(OC)c2)c1
519,262,140
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][N][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][#C]
COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N(CC1CCOCC1)OC
1,599,330,155
[C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][O][C]
CC(C)(C)OC(=O)CCCC(=O)Nc1ccc(C2(NC(=O)[C@H](F)c3ccccc3)CCC2)cc1
1,786,163,514
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1]
C[C@H]1C[C@@H](C)CN(c2nnc([C@H]3C[C@@H](N)C3)n2CC2C[C@H](C)O[C@@H](C)C2)C1
1,576,596,391
[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][#Branch2][C@H1][C][C@@H1][Branch1][C][N][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][Ring2][Ring1][#Branch2]
CC(C)CCO[C@@H]1CCN(c2nnc(-c3nccn3Cc3ccccc3)n2C)C1
1,338,059,988
[C][C][Branch1][C][C][C][C][O][C@@H1][C][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][P][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][Ring2][Ring1][#Branch1]
O=C(O)c1cccc(CC(=O)N2CCC(n3ccc(C(F)(F)F)n3)CC2)c1
262,750,797
[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2]
CC1CCN(CCn2c(-c3cnccn3)nnc2N(C)C[C@@H]2CCCOC2)CC1
1,494,083,618
[C][C][C][C][N][Branch2][Ring1][P][C][C][N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][C][Ring2][Ring1][N]
Cc1ccc(C(=O)N2CCCC3(CCN(C(=O)C(C)(C)F)CC3)C2)nc1C
1,807,791,665
[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][C][C][Ring1][N][C][Ring1][P][N][=C][Ring2][Ring1][=Branch2][C]
COc1cc(C)ccc1Oc1ccc(NC(=O)NC[C@H]2COCCO2)cc1F
56,741,882
[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C@H1][C][O][C][C][O][Ring1][=Branch1][C][=C][Ring1][P][F]
CC(C)OCCN[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2ccco2)C[C@H]1c1cn(C)cn1
1,130,677,631
[C][C][Branch1][C][C][O][C][C][N][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][C][C@H1][Ring1][#C][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1]
CN(C)[C@@H](CNC(=O)NCc1nc2cccc(Cl)c2n1C)c1ccsc1
476,725,588
[C][N][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][=C][S][C][=Ring1][Branch1]
CC[C@H](C)[C@@H](CNCc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl)OC
824,596,066
[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=C][C][N][C][C][C][Branch1][C][C][=N][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=Ring1][=N][Cl][O][C]
CN(C)CCN(Cc1cccs1)C(=O)c1cnc(OCc2ccccc2)cn1
469,531,669
[C][N][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][=C]
Cc1ccc2oc(C(=O)Nc3cc([C@H]4CCCCN4C(=O)CCc4ccc(C)c(F)c4)[nH]n3)cc2n1
1,817,688,765
[C][C][=C][C][=C][O][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][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][NH1][N][=Ring2][Ring1][#Branch1][=C][C][Ring2][Ring1][#C][=N][Ring2][Ring2][Ring1]
CC(C)[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCN(C)CC(F)(F)F)CCO1
1,287,273,834
[C][C][Branch1][C][C][C@H1][C][N][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][N][C][C][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][O][Ring2][Ring1][O]
O=C(N[C@@H]1CCN(CC2CC2)C1)N1CCC(OCc2ccccc2F)CC1
93,796,853
[O][=C][Branch1][P][N][C@@H1][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C]
C=CC[C@H](Cc1ccccc1)C(=O)C(=O)O
238,670,141
[C][=C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
C=CCC1(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H](C)C#N)CCCC1
1,347,676,513
[C][=C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][C][C][C][C][Ring2][Ring1][Branch1]
C[C@@]1(CNc2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3)cn2)CCCO1
152,553,536
[C][C@@][Branch2][Ring2][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring2][Ring1][C][C][C][C][O][Ring2][Ring1][=Branch2]
Cc1ncsc1CN(C)c1nnc([C@H](C)N2CCSCC2)n1CC1CC1
1,521,166,153
[C][C][N][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=N][C@H1][Branch1][C][C][N][C][C][S][C][C][Ring1][=Branch1][N][Ring1][=N][C][C][C][C][Ring1][Ring1]
COc1ccc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C(C)(C)OC)cc1OC
1,792,653,551
[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][C][=C][Ring2][Ring1][Branch2][O][C]
COc1cc2c(cc1OC)CN(C(=O)Cc1ccn(-c3ccc(F)cc3)n1)CC2
525,135,086
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][C][C][Ring2][Ring1][=Branch2]
O=C([C@@H]1CCCN(CC(F)F)C1)N1CCC[C@@H](c2nnc3ccccn23)C1
864,688,333
[O][=C][Branch1][P][C@@H1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][#C]
COc1nn(C)c2nc(C)c(CCC(=O)N3CCC[C@@H]3c3ccc(Cl)c(Cl)c3)c(C)c12
515,862,999
[C][O][C][=N][N][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][=N][Ring2][Ring1][=Branch2]