CID
int64
8
172M
SMILES
large_stringlengths
1
3.78k
SELFIES
stringlengths
3
9.88k
120,109,934
C[C@H]1CNCCN1C(=O)CCC(=O)N1CCc2sccc2C1.Cl
[C][C@H1][C][N][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2].[Cl]
137,882,543
CCc1onc(C)c1NC(=O)CN1CCCCC(OC)C1=O
[C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch2][=O]
154,231,308
CCC1Oc2ccccc2N=C1c1ccc(OC(C)=O)cc1
[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2]
107,905,745
C=CCC(C)NC(=O)C(C)Br
[C][=C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Br]
46,490,482
CC(C)c1cc(C(=O)NCc2ccccc2CN2CCCCC2)nn1C(C)(C)C
[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C]
60,899,894
CC(C)CC(C)NCC(O)COC(C)C
[C][C][Branch1][C][C][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][Branch1][C][C][C]
60,662,574
N#CCN(CC#N)C(=O)COCC(=O)O
[N][#C][C][N][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][C][O][C][C][=Branch1][C][=O][O]
157,797,539
N#CCCCCc1ccc(CC(=O)Cc2ccccc2)nn1
[N][#C][C][C][C][C][C][=C][C][=C][Branch1][#C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][S]
65,911,699
Cc1ccc(C)c(C(C)CNC2CC2)c1
[C][C][=C][C][=C][Branch1][C][C][C][Branch1][N][C][Branch1][C][C][C][N][C][C][C][Ring1][Ring1][=C][Ring1][=C]
170,010,095
Cc1cccc(-c2ccc3c(c2)sc2cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc7c8c(oc67)CCC=C8)c5)n4)c23)c1
[C][C][=C][C][=C][C][Branch2][#Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][Branch2][Branch1][Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring2][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][C][=C][Branch1][#Branch1][O][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#C][=C][Ring2][Ring2][Branch1][Ring2][Ring2][=Branch2][=C][Ring2][Branch1][C]
7,584,270
Cc1cc(Br)ccc1Nc1ncnc2c1nnn2C
[C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C]
87,164,461
COC(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCO
[C][O][C][Branch1][C][O][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O]
111,084,124
COc1ccc(CN=C(N)NCc2ccccc2OCCN2CCOCC2)cc1OC.I
[C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][=C][Branch1][C][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][O][O][C].[I]
2,709,726
CCc1cccc(OCC(=O)Nc2ccccc2)c1
[C][C][C][=C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P]
154,575,715
Cc1ccc(CN2CCN(c3cc(C(F)(F)F)ncn3)CC2)cc1
[C][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=N][Ring1][#Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1]
146,333,522
CCNC(=O)c1cc(OCCN2CCOCC2)ccc1NC
[C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C]
6,458,323
CCCCNc1cc(C)nc(CCC)n1.Cl
[C][C][C][C][N][C][=C][C][Branch1][C][C][=N][C][Branch1][Ring2][C][C][C][=N][Ring1][#Branch2].[Cl]
172,335,260
CN(CCC1NCCC1(C)C)COC(F)(F)F
[C][N][Branch1][=C][C][C][C][N][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][O][C][Branch1][C][F][Branch1][C][F][F]
105,721,807
CC(C)n1c(-c2ccc(Br)c(O)c2)nc2ccc(Cl)cc21
[C][C][Branch1][C][C][N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Ring1][Branch2][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][C]
97,949,977
Cn1cccc1C(=O)N1C[C@@H]2CCCO[C@@H]2[C@H](NS(C)(=O)=O)C1
[C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][C@@H1][Ring1][=Branch1][C@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#C]
3,785,574
CCCCCCCNC(=O)CCc1ccc(OC)cc1
[C][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
159,936,136
FC(F)(F)c1cc2n(c1)-c1ccccc1C2.FC(F)(F)c1cc2n(c1)Cc1ccccc1-2.c1ccc(-n2c3cc[nH]c3n3cccc23)cc1
[F][C][Branch1][C][F][Branch1][C][F][C][C][=C][N][Branch1][Ring2][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2].[F][C][Branch1][C][F][Branch1][C][F][C][C][=C][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2].[C][=C][C][=C][Branch2][Ring1][C][N][C][C][=C][NH1][C][=Ring1][Branch1][N][C][=C][C][=C][Ring1][O][Ring1][Branch1][C][=C][Ring1][P]
134,746,431
CCCCCCCC/C=C/C/C=C/CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O
[C][C][C][C][C][C][C][C][/C][=C][/C][/C][=C][/C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O]
53,830,380
CCCCCCN1CCCCC1CCC
[C][C][C][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][C]
114,477,472
Cc1ncc(NC2(CCl)CCCCC2)nc1C
[C][C][=N][C][=C][Branch1][=C][N][C][Branch1][Ring1][C][Cl][C][C][C][C][C][Ring1][Branch2][N][=C][Ring1][#C][C]
129,868,223
CC(=NCCNC(C)C)c1ccccn1
[C][C][=Branch1][#Branch2][=N][C][C][N][C][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
91,255,201
CO[Si](OC)(OC)OC(C)(C)[Si](OC)(OC)OC.CO[Si](OC)(OC)O[Si](C)(OC(C)(C)O[Si](C)(O[Si](OC)(OC)OC)O[Si](OC)(OC)OC)O[Si](OC)(OC)OC.CO[Si](OC)(OC)O[Si](C)(OC(C)(C)[Si](OC)(OC)OC)O[Si](OC)(OC)OC
[C][O][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C][Branch1][C][C][Branch1][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C].[C][O][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][Si][Branch1][C][C][Branch2][Ring2][Branch2][O][C][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][=N][O][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C][O][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C][O][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C].[C][O][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][Si][Branch1][C][C][Branch2][Ring1][Ring2][O][C][Branch1][C][C][Branch1][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C][O][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C]
129,490,127
CCN(C(=O)CN1CC[C@H](n2cnc3c2CCCC3)C1)C1CC1
[C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][C][C][C@H1][Branch1][=C][N][C][=N][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][C][C][C][Ring1][Ring1]
146,822,471
Cc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)OC4=C3CCCC4)c2)cn1
[C][C][=C][N][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][C@@][Branch1][C][C][N][=C][Branch1][C][N][O][C][=C][Ring1][Branch2][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][N]
118,179,587
CC1(C)C[C@H](Nc2nc(NCCc3ccc(F)cc3F)ncc2C#N)CC[C@@H]1O
[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=N][N][C][=N][C][Branch1][S][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][C][=C][Ring1][P][C][#N][C][C][C@@H1][Ring2][Ring1][O][O]
105,150,227
CCNC(CCc1cccs1)c1csc(Br)c1
[C][C][N][C][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1]
57,498,916
CC(C)=CCn1c(C2CCCN(N=O)C2)nc2c1c(=O)n(C)c(=O)n2C
[C][C][Branch1][C][C][=C][C][N][C][Branch1][=N][C][C][C][C][N][Branch1][Ring1][N][=O][C][Ring1][Branch2][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C]
34,916,491
COc1ccc(CN(C)[C@H](C)C(=O)Nc2ccccc2C(F)(F)F)c(OC)c1
[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2]
69,339,127
CCC[NH+]1C=CN=C1.CCC[NH+]1C=CN=C1.O=S(=O)([O-])[O-]
[C][C][C][NH1+1][C][=C][N][=C][Ring1][Branch1].[C][C][C][NH1+1][C][=C][N][=C][Ring1][Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1]
58,497,847
CC(=O)N1CCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1
[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C@@H1][Ring1][=C][C][Ring1][N][Branch1][C][C][C][C][Ring2][Ring1][Branch2]
133,399,452
COC1CCCC(Nc2ncccc2C(=O)N2CCCCC2)C1
[C][O][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1]
67,686,645
CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NCc1ccccc1
[C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
165,490,369
CC(C)(C)OC(=O)NC(C)(Cn1ccnc1C1CC1)C(=O)O
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][=C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O]
90,627,896
O=C(CCc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1
[O][=C][Branch1][P][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][=C][N][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O]
4,573,286
Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3)ccc2Cl)c1
[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C][=C][C][=C][Ring2][Ring1][O][Cl][=C][Ring2][Ring2][#Branch1]
57,192,560
CCOC(=O)C(O)c1cc(C)sc1C#N
[C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][#N]
59,542,639
CC(=O)N(Cc1csc(N(C)CCO)n1)c1ccc(F)cc1
[C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][N][Branch1][C][C][C][C][O][=N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
86,060,476
O=C(C=C(Cl)Cl)CC(=O)OCCCCl
[O][=C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][C][=Branch1][C][=O][O][C][C][C][Cl]
62,788,896
CN(Cc1ccccn1)C(=O)c1csc(N)n1
[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]
167,876,866
Cc1nc(SCC(=O)c2ccc(C(F)(F)F)nc2Cl)n[nH]1
[C][C][=N][C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][Cl][=N][NH1][Ring2][Ring1][Ring2]
16,085,552
COc1ccc(C(OCCCN([C@@H]2CCCC[C@H]2N(CCCOC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccccc2)cc1
[C][O][C][=C][C][=C][Branch2][=Branch2][Ring2][C][Branch2][#Branch1][=C][O][C][C][C][N][Branch2][=Branch1][Ring2][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][Branch2][Ring2][=Branch1][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][=Branch1][N]
164,725,885
CC1CC2(CC(c3cc(F)cc(C#N)c3)N1)OCCc1cc(Cl)sc12
[C][C][C][C][Branch2][Ring1][#Branch1][C][C][Branch1][S][C][=C][C][Branch1][C][F][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][N][Ring1][#C][O][C][C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Ring2][Ring1][=Branch1]
165,430,566
O=C(Nc1c(F)cccc1F)N[C@H]1CCNC1
[O][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C@H1][C][C][N][C][Ring1][Branch1]
111,475,477
CC1(CO)CCCC1NC(=O)Nc1ccc(F)cc1OC(F)F
[C][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F]
166,809,296
CNC(CC(C)C)C(=O)NC/C(C=Nc1ccc(SN)cc1)=N/N
[C][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][/C][Branch1][#C][C][=N][C][=C][C][=C][Branch1][Ring1][S][N][C][=C][Ring1][Branch2][=N][/N]
62,842,702
Brc1ccc2c(c1)C(NC1CCCc3sccc31)CCO2
[Br][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#C][N][C][C][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][C][O][Ring1][P]
41,810,258
CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1
[C][N][Branch2][Ring1][Ring2][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N]
43,004,031
Cc1cccc(OC(C)C(=O)NNC(=O)COc2ccc(Cl)cc2)c1C
[C][C][=C][C][=C][C][Branch2][Ring1][=N][O][C][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2][C]
91,103,971
Nc1nc(C(=O)N2C3CCC(C3)C2CNC(=O)C(F)(F)F)c(-c2cccc(F)c2)s1
[N][C][=N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring2][Ring1][=N]
105,025,478
CCNC(Cc1ccn(C)n1)C1OCCC1C
[C][C][N][C][Branch1][N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][O][C][C][C][Ring1][Branch1][C]
137,930,071
Cc1nc(C(=O)N2CCCC(c3nc(C)c(C)[nH]3)C2)ccc1C#N
[C][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][NH1][Ring1][#Branch1][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Branch1][C][#N]
139,944,870
c1ccc2c(c1)COc1ccnn1-2
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][=C][C][=N][N][Ring1][Branch1][Ring1][#Branch2]
80,333,777
CCCNC1(CO)CCCC(N(C)CCOCC2CC2)C1
[C][C][C][N][C][Branch1][Ring1][C][O][C][C][C][C][Branch1][=C][N][Branch1][C][C][C][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][P]
157,037,613
Cn1cc2c3cc(C(=O)NCCc4nncn4C4CC4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
[C][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Ring1][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring2][Ring1][S][=N][Ring2][Ring2][Ring1]
87,940,074
CCCCC(=O)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
[C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][S]
92,208,459
CC[C@H]1CCN[C@H]1Cc1ccccc1C
[C][C][C@H1][C][C][N][C@H1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
108,103,163
O=C(O)COc1cccc(NC(=O)[C@@H]2CCC(=O)N2)c1
[O][=C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=C][Ring1][#C]
167,976,030
O=c1[nH]c2cc(Br)c(S(=O)(=O)Nc3ccc(-n4cnnn4)cc3)c(Cl)c2o1
[O][=C][NH1][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1][O][Ring2][Ring1][#Branch2]
66,843,320
CCOc1ccc(C(O)CS[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)(C)C)cc2)cc1
[C][C][O][C][=C][C][=C][Branch2][=Branch1][=Branch1][C][Branch1][C][O][C][S][C@H1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Ring1][N][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring2][=N]
110,210,780
C#Cc1cc(P(C(C)(C)OC(B(C)C)(N(C([O-])([O-])[O-])[As](F)(Cl)(Br)I)[Si](C)(C(C)C)C(C)(C)C)C(C2CCCC2)(C2CCC2)C2CC2)c(C=C)c(-c2cc(C3CCC(C)CCC(C4CCC5CCC6C(CCC7C8CCCC8CCC76)C5C4)CC3)c(C34C5C6C7C5C3C7C64)c(C3CCC(C)CC(C4COCCOCCOCCOCCOCCOCCOCCOCCOCCO4)CC3)c2)c1-c1ccc2ccccc2c1.[K+].[Li+].[Na+]
[C][#C][C][=C][C][Branch2][#Branch1][Branch2][P][Branch2][Branch1][=N][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][=Branch1][B][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][Branch1][=Branch2][C][Branch1][C][O-1][Branch1][C][O-1][O-1][As][Branch1][C][F][Branch1][C][Cl][Branch1][C][Br][I][Si][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring1][=C][Branch1][Ring1][C][=C][C][Branch2][#Branch2][N][C][=C][C][Branch2][Branch1][=Branch1][C][C][C][C][Branch1][C][C][C][C][C][Branch2][Ring2][Ring2][C][C][C][C][C][C][C][C][Branch2][Ring1][C][C][C][C][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][=Branch2][Ring1][=N][C][Ring1][P][C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][#C][=C][Branch2][Ring1][Ring1][C][C][C][C][C][Ring1][Ring2][C][Ring1][=Branch1][C][Ring1][Ring2][C][Ring1][=Branch1][Ring1][Branch2][C][Branch2][Branch1][Ring1][C][C][C][C][Branch1][C][C][C][C][Branch2][Ring2][C][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][Ring2][Ring1][=C][C][C][Ring2][Ring2][#Branch1][=C][Ring2][#Branch1][Ring2][=C][Ring2][#Branch2][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2].[K+1].[Li+1].[Na+1]
113,251,303
CN(C(=O)c1ccc(I)c(Cl)c1)c1ccccc1
[C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
153,815,842
COC(=O)[C@@H]1C[C@H](F)CN1C(=O)[O-]
[C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
60,686,288
CNCC(=O)N1CCN(C(=O)c2ccccc2)CC1
[C][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C]
58,854,608
Cc1c(Cc2ccccc2)c(N(C)C2CCCCC2)nc2nc(N)nc(N)c12
[C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring2][Ring1][O][Ring1][Branch2]
141,360,668
CC=CC(=O)Oc1ccc(CCC)cc1
[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring2][C][C][C][C][=C][Ring1][=Branch2]
81,573,112
CCNc1nc(OC)nc(-c2cccc(CC)c2)n1
[C][C][N][C][=N][C][Branch1][Ring1][O][C][=N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][=N][Ring1][S]
63,183,061
Cc1cc(C(C)NC2=NC(c3ccccc3)CS2)c(C)o1
[C][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring1][O][=C][Branch1][C][C][O][Ring2][Ring1][Ring2]
112,636,592
CC(C)Oc1ccnc(NCc2ccncc2)n1
[C][C][Branch1][C][C][O][C][=C][C][=N][C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][=C]
67,532,122
Cc1c(C)c2c(c(C)c1OCCP(=O)(O)O)CCC(C)(C=CCC(C)CCCC(C)C)O2
[C][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][Branch1][C][C][Branch1][S][C][=C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][Ring2][Ring1][N]
20,438,358
Cc1nc2ccn(C)n2c(=O)c1C(C)(C)C(N)=O
[C][C][N][=C][C][=C][N][Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O]
5,986,339
CC(=O)Nc1cccc(C(=O)N/N=C\c2cc(Br)c(N3CCCCC3)o2)c1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][/N][=C][\C][=C][C][Branch1][C][Br][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][O][Ring1][N][=C][Ring2][Ring1][#Branch1]
517,536
Cl.OCC1CCC(O)C(CO)N1
[Cl].[O][C][C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][N][Ring1][=Branch2]
42,718,593
Cc1cccc(-n2c(C(C)N(CCN(C)C)C(=O)Nc3ccccc3C(F)(F)F)nc3ccccc3c2=O)c1
[C][C][=C][C][=C][C][Branch2][Branch1][#Branch1][N][C][Branch2][Ring2][Ring2][C][Branch1][C][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#C][=O][=C][Ring2][Ring2][=Branch1]
21,347,136
COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCCc4ccncc4)C[C@@H]3C(=O)O)c2c1
[C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring2][C][C@H1][Branch1][C][F][C][C][C@@H1][C][C][N][Branch1][=N][C][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][C][=Branch1][C][=O][O][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P]
121,295,203
COc1ccc(C(OCC(COCCCOC(=O)C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ncc([N+](=O)[O-])cc2[N+](=O)[O-])OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
[C][O][C][=C][C][=C][Branch2][Branch2][Ring1][C][Branch2][=Branch1][=Branch2][O][C][C][Branch2][Branch1][#Branch1][C][O][C][C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Branch1][P]
150,012,918
Cc1ncc(CCN=[N+]=[N-])s1
[C][C][=N][C][=C][Branch1][=Branch1][C][C][N][=N+1][=N-1][S][Ring1][#Branch2]
156,784,856
COc1ccccc1C1=NN(c2nc(C)cs2)C(c2ccc(Br)cc2)C1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C]
60,202,129
CS(=O)(=O)c1cccc(CC(=O)NC2CCCC2)c1
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][#C]
156,157,356
CC1CCC(n2cc(/C=C/Br)c(=O)[nH]c2=O)O1
[C][C][C][C][C][Branch2][Ring1][C][N][C][=C][Branch1][Ring2][/C][=C][/Br][C][=Branch1][C][=O][NH1][C][Ring1][#Branch2][=O][O][Ring1][S]
61,375,453
Fc1ccc(Oc2ncccc2Br)cc1F
[F][C][=C][C][=C][Branch1][O][O][C][=N][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][Ring1][=C][F]
64,599,843
CC(=O)C(C)Oc1cncc(Cl)c1
[C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
126,656,782
CC1(C)C(O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCO)cc1
[C][C][Branch1][C][C][C][Branch1][C][O][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][=Branch1][C][=S][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][#Branch2]
88,288,645
C=C/C=C(/C(=O)C=C)[N+](=O)[O-].C=Cc1ccccc1
[C][=C][/C][=C][Branch1][#Branch1][/C][=Branch1][C][=O][C][=C][N+1][=Branch1][C][=O][O-1].[C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
137,145,188
c1cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncnc6)cc45)cc23)ccn1
[C][=C][C][Branch2][Ring2][#Branch2][C][=N][C][=C][C][NH1][C][Branch2][Ring1][Branch2][C][NH1][N][=C][N][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=Ring1][#C][Ring1][N][=C][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2][=C][C][=N][Ring2][Ring1][=C]
87,673,909
CCCO[Si](CCCSC(C)=O)(OCCC)OCCC
[C][C][C][O][Si][Branch1][#Branch2][C][C][C][S][C][Branch1][C][C][=O][Branch1][Branch1][O][C][C][C][O][C][C][C]
122,025,450
CCN(CC(=O)O)C1CC(NC(=O)NC(C)(C)c2nc(C)cs2)C1
[C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][Ring1][P]
6,325,740
C[C@@]1(O)C2=Nc3c([nH]c(=O)[nH]c3=O)NCC2C(C(=O)O[C@@H]2[C@@H](O)[C@@H](O)C[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@]12C(=O)Nc1cc(Br)ccc12
[C][C@@][Branch1][C][O][C][=N][C][=C][Branch1][O][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][N][C][C][Ring1][=N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@][Ring2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][O]
83,912,621
COc1cccc(-c2snc(N)c2Cl)c1
[C][O][C][=C][C][=C][C][Branch1][N][C][S][N][=C][Branch1][C][N][C][=Ring1][=Branch1][Cl][=C][Ring1][=N]
81,766,992
C#CCC(NC(=O)c1ccc2c(c1)CCC2)C(=O)O
[C][#C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]
88,822,467
CN=C(C)N(C)c1ccc(NC(=O)C2=c3ccccc3=CCS2)cc1
[C][N][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1]
102,175,311
NCC(N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
[N][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O]
103,235,866
CCc1ccccc1NCc1ccoc1C(=O)O
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][O]
166,117,020
CN1CCN(C(=O)c2cnn(CCN)c2)CC1
[C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=N][N][Branch1][Ring2][C][C][N][C][=Ring1][Branch2][C][C][Ring1][S]
134,608,767
CC(C)CNNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](N)CS2.Cl
[C][C][Branch1][C][C][C][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][S][Ring2][Ring1][C].[Cl]
67,532,301
O=C1Nc2ccc(Sc3ccccn3)cc2C12OCCCO2
[O][=C][N][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring1][S][O][C][C][C][O][Ring1][=Branch1]