smiles
large_stringlengths
5
271
zinc_id
int64
213
2.38B
SELFIES
stringlengths
13
1.1k
C[C@@H]1CCCCN1Cc1ccccc1CNC(=O)N1C[C@H]2[C@@H](N)CCC[C@H]2C1
333,874,323
[C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][C@@H1][Branch1][C][N][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][#Branch2]
CC[C@@]12CC[C@@](NC(=O)[C@H]3C[C@@H]3B3OC(C)(C)C(C)(C)O3)(CO1)C2
2,255,617,125
[C][C][C@@][C][C][C@@][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][Branch1][=Branch1][C][O][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch1]
Cc1csc(=O)n1CCOC(=O)c1cccc(Br)c1Cl
780,129,391
[C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Cl]
CC(C)Cn1c([C@H]2C[C@@H]2C)nnc1N1CCn2ncc(Br)c2C1
1,344,978,756
[C][C][Branch1][C][C][C][N][C][Branch1][#Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][=N][N][=C][Ring1][=Branch2][N][C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][Ring1][#Branch2]
Cc1ccc(S(=O)(=O)N[C@@H]2CCCN(Cc3nccn3C)C2=O)cc1Br
543,977,750
[C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch2][Br]
Cc1cn2c(n1)[C@H](CNC(=O)Nc1ccc(C)c(C(=O)NC(C)C)c1)CCC2
371,289,799
[C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C@H1][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][=N][C][C][C][Ring2][Ring1][=Branch2]
CC[C@H]1CCCCN1N=Nc1cccc2ccccc12
2,330,221,932
[C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][N][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
COC(=O)c1cc(S(=O)(=O)N2C[C@@H](C)C[C@H]2c2ccccc2)ccc1OC
510,978,439
[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][O][C]
Cc1cccnc1OC1CCN(C(=O)c2c(C)c3ccccc3oc2=O)CC1
788,226,977
[C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring2]
CO[C@@H](CNC(=O)OC(C)(C)C)CC(=O)N1CCOc2cc(O)ccc2C1
286,510,441
[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][C][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][N]
COCCN(Cc1ccccn1)C(=O)c1ccccc1S(=O)(=O)C(F)F
843,772,557
[C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F]
COc1cccc(C(=O)N2CCCC3(CCN(C(=O)CCc4ccc(C)c5ccccc45)CC3)C2)n1
1,807,879,030
[C][O][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring2][Ring1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][#Branch2][=N][Ring2][Ring2][C]
CC(F)(F)C1(C(=O)N[C@@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)CC1
1,261,998,977
[C][C][Branch1][C][F][Branch1][C][F][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring1][#C][=O][C][C][Ring2][Ring1][=Branch1]
CC(C)(C)OC(=O)NCC[C@H](O)CN1CCC(c2ccc(S(N)(=O)=O)cc2)CC1
1,473,838,505
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C][N][C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring1][S]
O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)NC[C@@H]1CC1(Cl)Cl
915,692,325
[O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][Cl][Cl]
Cc1nc(-c2ccc(Br)cc2)nn1C[C@H](O)COc1ccccc1
152,465,792
[C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][N][Ring1][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
CN(CC1(O)CCOCC1)C(=O)C(=O)N1CCCC[C@@H]1c1ccc(F)cc1F
1,325,125,520
[C][N][Branch1][=N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F]
Cc1cc(C(=O)N[C@H]2CCO[C@H](c3cccnc3)C2)cc(NCC(F)(F)F)n1
1,549,930,559
[C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][=C][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][O]
CCc1[nH]nc(C(=O)NC[C@@H]2CCN(C(=O)C#Cc3ccc(Cl)cc3)[C@H]2c2cccnc2)c1Cl
1,807,700,216
[C][C][C][NH1][N][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring2][Ring1][#C][Cl]
C[C@H](C[C@H](O)c1ccco1)NC(=O)C1(c2cncc(Br)c2)CC1
798,978,271
[C][C@H1][Branch1][=N][C][C@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][#Branch2]
C[C@@]12CCN(C(=O)C(=O)Nc3cccc4cnccc34)C[C@@H]1C2(Cl)Cl
285,425,469
[C][C@@][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch1][Branch1][C][Cl][Cl]
COCCNC(=O)c1ccc(N[C@@H]2CC(=O)N(c3ccccc3Cl)C2)nc1
495,351,988
[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][N][=C][Ring2][Ring1][Ring2]
CC(=O)c1c(C)cc(C)c(COC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C
784,405,036
[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch2][C]
COC(=O)[C@@H]1CCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2C[C@@]2(O)CCSC2)C1
1,554,525,901
[C][O][C][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][S][C@@][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][O][C][Ring1][=Branch2][N][Ring1][=C][C][C@@][Branch1][C][O][C][C][S][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2]
Cc1cc(=O)c(C(=O)N2[C@H]3CC[C@@H]2C[C@@H]3NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)c[nH]1
997,038,499
[C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][P][C][=Branch1][C][=O][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][C][C][Ring1][=Branch1][=C][NH1][Ring2][Ring1][O]
O=C(NC1CC(CNCc2cc(F)ccc2-c2nn[nH]n2)C1)[C@@H]1C[C@H]1C1CC1
1,582,256,853
[O][=C][Branch2][Ring1][P][N][C][C][C][Branch2][Ring1][=Branch1][C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][Ring2][Ring1][Ring1][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1]
CC[C@@H]1[C@@H](NC(=O)N2CCCC[C@H]2CCC(=O)O)CCN1C(=O)OC(C)(C)C
1,593,609,875
[C][C][C@@H1][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
CCc1nc(C(=O)N2CCC[C@@H]2CC#N)c(Br)s1
2,218,616,445
[C][C][C][=N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][#N][=C][Branch1][C][Br][S][Ring1][S]
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)C(=O)N[C@@H]1C[C@@H](C)N(c2cnn(C)c2)C1=O
685,166,681
[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Branch1][C][C][N][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][N][=O]
O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cc2cc(Br)ccc2o1
46,781,081
[O][=C][Branch2][Ring1][#C][N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2]
COc1ccc(CCC(=O)NC[C@@H]2CCN(C(=O)c3cccc([C@H](C)C#N)c3)[C@@H]2c2cccnc2)cn1
1,804,265,144
[C][O][C][=C][C][=C][Branch2][Ring2][#C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C@H1][Branch1][C][C][C][#N][=C][Ring1][#Branch2][C@@H1][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][Ring2][Ring2][Ring1]
CN1CCC[C@H](CNS(=O)(=O)Cc2ccccc2[N+](=O)[O-])[C@H]1c1cccs1
546,063,474
[C][N][C][C][C][C@H1][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C@H1][Ring2][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1]
Cc1cnc2c(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)c3c[nH]c(=O)cn3)cnn2c1
1,798,633,979
[C][C][C][=N][C][=C][Branch2][Ring2][Ring2][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][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1][C][=N][N][Ring2][Ring1][#Branch2][C][=Ring2][Ring1][=C]
Cc1noc(C2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)n1
54,674,509
[C][C][=N][O][C][Branch2][Ring2][=Branch2][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][O]
O=C(NCCCN1CCC(C(=O)O)CC1)c1n[nH]c2ccc([N+](=O)[O-])cc12
1,601,497,022
[O][=C][Branch2][Ring1][Ring2][N][C][C][C][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][=N][NH1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][Ring1][=Branch2]
CCOC1CC(CCn2c(C(C)C)nnc2N2CCN(CCOC)CC2)C1
1,710,579,527
[C][C][O][C][C][C][Branch2][Ring1][#C][C][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][=C][Ring1][Branch2][N][C][C][N][Branch1][Branch1][C][C][O][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Branch2]
CSCCN(C)C(=O)CSCC#N
152,617,382
[C][S][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][C][#N]
Cc1cccc2[nH]c(C(=O)N3CCC([C@H]4CCCCN4C(=O)c4cc5cccc(C)c5[nH]4)CC3)cc12
1,828,546,117
[C][C][=C][C][=C][C][NH1][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][C][Branch1][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][Branch2][=C][C][Ring2][Ring2][Ring1][=Ring2][Ring1][#C]
COCCN(C(=O)C(=O)NC1CCC(c2ccccc2)CC1)[C@@H]1CC[C@@H](C)C1
556,044,140
[C][O][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C@@H1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch1]
O=C(NCCCN1CCN(c2ccncc2)CC1)C(=O)N[C@@H]1CCO[C@H]1C1CC1
574,352,579
[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][C][C][Ring1][Ring1]
C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)C1
515,117,947
[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring2][Ring1][#C]
O=C(NCc1nc(C2CC2)cs1)N1CCN(c2cccc(F)c2F)CC1
482,721,999
[O][=C][Branch1][P][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][Ring1][=C]
O=C([C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21)N1CC[C@H](NC(=O)C2(n3cnnn3)CCOCC2)C1
938,026,863
[O][=C][Branch1][#C][C@@H1][C][C@@H1][O][C@H1][Ring1][Branch1][C@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][N][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][C][O][C][C][Ring1][O][C][Ring2][Ring1][Ring1]
CNC(=O)C1CN(Cc2cc(F)c(N(C)C)cc2F)C1
862,390,450
[C][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][#Branch2][F][C][Ring1][S]
CC(C)C[C@@H](C)C(=O)N[C@H]1CCN(C(=O)CC#Cc2ccccc2)C1
1,744,340,323
[C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S]
Cn1nncc1C(=O)N1CC[C@@H](CNC(=O)c2ccncc2O)[C@@H]1c1cccnc1
1,810,662,605
[C][N][N][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C@@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1]
CCOc1cc2c(cc1CNC(=O)N1CCCN(S(=O)(=O)N(C)C)CC1)O[C@H](C)C2
685,923,909
[C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][=N][O][C@H1][Branch1][C][C][C][Ring2][Ring1][=Branch2]
O=C(NCc1csc(CCc2ccccc2)n1)N[C@@H]1Cc2ccccc2[C@H]1O
1,478,139,026
[O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][S][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][N][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=Branch2][O]
CCc1nnc(N2CCC([C@H](C)N)CC2)n1Cc1oc2ccccc2c1OC
1,578,308,624
[C][C][C][=N][N][=C][Branch1][S][N][C][C][C][Branch1][=Branch1][C@H1][Branch1][C][C][N][C][C][Ring1][=Branch2][N][Ring1][=C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][O][C]
COc1ccccc1C(C)(C)C(=O)NC[C@@H](N)c1ccc(N(C)C)cc1
832,267,115
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2]
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)NC1(c2ccc(NC(=O)[C@@H](C)O)cc2)CCC1
1,791,430,173
[C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][Ring1][N][C][C][C][Ring1][S]
COCCN1CCN(c2nnc([C@@H]3CCCCO3)n2C[C@@]2(O)CCN(C)C2)CC1
1,771,142,652
[C][O][C][C][N][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][=Branch2][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][Ring1][O][C][C@@][Branch1][C][O][C][C][N][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2]
CC(=O)N(c1nnc(S[C@H]2CCN(CC(F)(F)F)C2=O)s1)C1CC1
264,590,274
[C][C][=Branch1][C][=O][N][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Branch1][S][C@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][S][Ring1][P][C][C][C][Ring1][Ring1]
CCCNC(=O)c1ccc(NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)cc1Cl
753,800,438
[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2][Cl]
COc1cc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)c3ccc(Cl)c(C)c3Cl)CC2)ccn1
1,832,563,640
[C][O][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][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][Cl][C][C][Ring2][Ring1][#Branch1][=C][C][=N][Ring2][Ring1][#C]
CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(-c2ccccc2OC)nc1O
879,106,921
[C][C][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=C][Ring1][=C][O]
COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(NC(=O)O)cc3)CCC(=O)N2C)cc1
737,983,083
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][=C][Ring2][Ring1][O]
COC(=O)c1cnc([C@@H](C)NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)s1
425,638,544
[C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][S][Ring2][Ring1][=Branch1]
COCCOC1CCN(C(=O)CNS(=O)(=O)c2ccc(C(=O)O)cc2)CC1
532,597,935
[C][O][C][C][O][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch1]
Cn1cc(Br)c([C@H](O)[C@]2(C#N)CCc3ccccc32)n1
2,150,221,380
[C][N][C][=C][Branch1][C][Br][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][O][C@][Branch1][Ring1][C][#N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][Ring2][Ring1][Ring1]
O=C(NCCC(=O)N1CCCCCC1)Nc1ccn(CCC(F)(F)F)n1
425,763,863
[O][=C][Branch1][P][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][N][C][C][=C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][N][=Ring1][O]
CC(C)C(=O)NCCN(C)Cc1ccccc1O
179,587,752
[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
C[C@H](C(=O)N1CCCC[C@H]1c1cc(NC(=O)c2ccc3c(c2)COC3)n[nH]1)c1ccc(Cl)cc1
1,818,678,091
[C][C@H1][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=N][NH1][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
C=CCCC(=O)N[C@@H]1COC2(C1)CN(Cc1cc(C)cc(C)c1)C2
1,484,793,733
[C][=C][C][C][C][=Branch1][C][=O][N][C@@H1][C][O][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][S][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C]
C=CC[C@H](C)[C@@H](NC)C1(O)Cc2ccccc2C1
2,030,993,996
[C][=C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][N][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
COc1ccc(Cn2ccc(=NC(=O)Nc3nnc(-c4ccco4)s3)[nH]2)cc1
526,090,296
[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=C][C][=Branch2][Ring1][#Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2][NH1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2]
COCCn1c(Cc2nc(C)no2)nnc1N1CC(C)(C)C[C@H]1c1ccccc1
1,342,136,863
[C][O][C][C][N][C][Branch1][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
C=C(C)CCN[C@H](C)[C@H]1CN(C(=O)c2ccc3c(c2)COC3)CCO1
1,700,609,907
[C][=C][Branch1][C][C][C][C][N][C@H1][Branch1][C][C][C@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][C][O][Ring1][P]
CS[C@@H](Cn1c(C2CCCC2)nnc1N1CC[C@@](C)(C(N)=O)C1)C(C)(C)C
1,698,352,916
[C][S][C@@H1][Branch2][Ring2][Ring1][C][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C]
C[C@H](C(=O)N1CC2(CCCN2C(=O)Cc2cncnc2)C1)[C@@H]1SC(=N)NC1=O
1,842,096,085
[C][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][P][C@@H1][S][C][=Branch1][C][=N][N][C][Ring1][=Branch1][=O]
C[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccn(CCN2CCOCC2)n1
596,172,328
[C][C@H1][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][=Ring1][=N]
CC(C)[C@H](NC(=O)CN1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1)C(=O)O
1,591,870,412
[C][C][Branch1][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
CN(CC(=O)N[C@@H]1CCCOc2c(F)cccc21)C(=O)OCc1ccccc1
191,702,815
[C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
C=C[C@](C)(CC)C(=O)N[C@@H](C)CNCCCC
1,569,078,910
[C][=C][C@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][C][C][C]
CC(=O)c1cccc(NC(=O)C(=O)NCc2ccc(OC3CCCC3)cc2)c1
299,552,363
[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][=Branch2]
C[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1CCOC1
1,803,234,261
[C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][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@@H1][C][C][O][C][Ring1][Branch1]
CC(C)CCC(=O)N1CCO[C@@]2(CCN(C(=O)c3cccc4ccnn34)C2)C1
1,782,227,056
[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1]
CC[C@@H]1C[C@H]1C(=O)N[C@H]1C[C@@H](NC(=O)[C@@H]2CCCO[C@H]2c2ccc(C)cc2)C1
974,179,302
[C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][C@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2]
Cc1cc(N2CC[C@H](NC(=O)NCC3(c4ccccc4)CCC3)C2=O)n(C)n1
173,622,410
[C][C][C][=C][Branch2][Ring2][Ring2][N][C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=O][N][Branch1][C][C][N][=Ring2][Ring1][O]
CC#CC[N+](C)(C)C1CCCC1
307,263,766
[C][C][#C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][Branch1]
C[C@H](Oc1ccc2ccccc2c1)C(=O)NCC1C[C@@H]2CC[C@H](C1)S2(=O)=O
834,619,740
[C][C@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][S][Ring1][=Branch1][=Branch1][C][=O][=O]
CCc1ccc(C#N)c(O[C@H]2CCNC[C@H]2C)c1
2,068,518,215
[C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][O][O][C@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][=C][Ring1][S]
COc1cc2ccccc2cc1C(=O)Nc1ccc(F)c(-c2nn[nH]n2)c1N
1,605,240,636
[C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][N][N]
CC[C@@H](C)CSc1cccnc1/C(N)=N/O
233,862,468
[C][C][C@@H1][Branch1][C][C][C][S][C][=C][C][=C][N][=C][Ring1][=Branch1][/C][Branch1][C][N][=N][/O]
CN(C)C(=O)OC1CCN(C(=O)[C@@H]2C[C@H]2c2cccc(Br)c2)CC1
818,666,846
[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C]
CCS(=O)(=O)c1cc(Cl)cc(CNC(=O)NCCCN(C)S(C)(=O)=O)c1
1,230,142,665
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1]
C=CC[S@](=O)CC1(C(=O)OC)CCCCC1
2,243,235,150
[C][=C][C][S@][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][#Branch2]
O=C1CCc2cc(OC[C@H](O)CNC(=O)c3coc4ccccc34)ccc2N1
500,944,306
[O][=C][C][C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][N][Ring2][Ring1][O]
COCC[C@]1(NC(=O)N[C@H](C)c2nc(-c3cccc(F)c3)no2)CCOC1
445,114,384
[C][O][C][C][C@][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][O][C][Ring2][Ring1][#Branch1]
COc1cccc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4cc(O)no4)C[C@@H]32)n1
1,785,198,800
[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][O][Ring1][=Branch1][C][C@@H1][Ring1][=C][Ring1][P][=N][Ring2][Ring1][N]
COc1ccc(C(=O)NCCNC(=O)N[C@H]2c3ccccc3CC[C@H]2C)cc1
542,775,251
[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][#Branch2][C][C][=C][Ring2][Ring1][#Branch2]
CCc1cncc(C(=O)NCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1
447,452,551
[C][C][C][=C][N][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch2]
Cc1nn[nH]c1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1c(F)cccc1Cl
1,799,540,060
[C][C][N][=N][NH1][C][=Ring1][Branch1][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][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl]
Cc1cc(C)c(NC(=O)CSc2nnc(Nc3cccc(Br)c3)s2)c(C)c1
16,543,124
[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][S][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2]
CC[C@H](NC(=O)c1ccc2nnc(C(C)(C)C)n2c1)[C@H](O)c1ccccc1F
1,595,442,269
[C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][=Ring1][=N][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
CC[C@@H]1[C@@H](C(=O)OCCNC(=O)c2ccncc2)CCN1C(=O)OC(C)(C)C
810,539,929
[C][C][C@@H1][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
CNC(=O)c1c(NC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)n[nH]c1C
410,285,329
[C][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][C][=Ring2][Ring1][Branch2][C]
CC(C)(C)OC(=O)COc1cccc(C(=O)N2CCC[C@H]2[C@@H]2CCCC2=O)c1
597,455,454
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@@H1][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring1][Ring1]
C=CCOCCN1C[C@H]2C[C@@H](NC(=O)/C=C(/C)C3CC3)CC[C@H]2C1
1,700,611,747
[C][=C][C][O][C][C][N][C][C@H1][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][C][C][Ring1][Ring1][C][C][C@H1][Ring1][#C][C][Ring2][Ring1][C]
CCCc1ccc(CNC(=NC)NC2CC2)cc1
2,256,308,215
[C][C][C][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][Ring1][=N][C][N][C][C][C][Ring1][Ring1][C][=C][Ring1][#C]