Datasets:
haydn-jones
/
PubChem

Dataset card Viewer Files Community
1
CID
int64
8
172M
SMILES
large_stringlengths
1
3.78k
SELFIES
stringlengths
3
9.88k
129,833,033
COc1ccc(Cc2sc(NC(=O)CN3CCN(c4ccccc4)CC3)nc2C(C)(C)C)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][=N][C][C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][C][=Ring2][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][S]
130,248,791
O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCC4(CC3)COC4)n1)CC2
[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=N][Ring1][#C][C][C][Ring2][Ring1][=N]
45,578,963
CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc21
[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][N]
118,292,168
O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(Cc2ccc(N3CCCC3=O)cc2)CC1C1CCCCC1
[O][=C][Branch1][C][O][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][C][C][C][C][C][C][Ring1][=Branch1]
45,535,180
CCCc1cc(=O)n(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cn1
[C][C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][#Branch1]
80,617,023
CNc1nnc(C(=O)N(C)Cc2ccccc2Br)s1
[C][N][C][=N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][S][Ring1][P]
61,159,055
O=C(O)c1cc(F)ccc1NC(=O)C1CCNCC1
[O][=C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][C][Ring1][=Branch1]
132,693,973
CCC(C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
[C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
8,201,170
Cc1ccc(CC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1
[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][=Branch1]
16,149,247
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
[C][C][C@H1][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][S][S][C][C@@H1][Branch2][=Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][S][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][Ring2][#Branch1][=Branch2][=O]
123,332,213
C#Cc1cc([N+](C)(C)c2ncc(N(C)C)c([N+](C)(C)CC(C)C3CCCCN3)n2)ccc1C
[C][#C][C][=C][C][Branch2][Ring2][#C][N+1][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch2][Ring1][Branch1][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][C][C][N][Ring1][=Branch1][=N][Ring2][Ring1][Branch1][=C][C][=C][Ring2][Ring1][=C][C]
88,480,467
Nc1cc(Cl)c(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)CCOS(=O)(=O)O
[N][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
135,950,751
COc1ccc(-c2cc3n(n2)[C@@H](C(=O)Nc2ccccc2F)CC(=O)N3)cc1OC
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2][O][C]
141,113,107
CC(=O)c1ccc(N2CCN(C(=O)C3CC(c4ccccc4C#N)CCCN3)CC2)c(F)c1
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][C][N][Ring1][#C][C][C][Ring2][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][=C]
45,127,639
Cc1ccc2cc3c(cc2c1)C[N+]1(CCOCC1)C3.[Br-]
[C][C][=C][C][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N+1][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N].[Br-1]
79,041,989
CCC(Nc1cccnc1C)c1cccc([N+](=O)[O-])c1
[C][C][C][Branch1][O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
132,198,269
N#Cc1ccc(Cc2ccc(N=O)cc2)cc1
[N][#C][C][=C][C][=C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][N][=O][C][=C][Ring1][Branch2][C][=C][Ring1][#C]
17,758,223
Cn1cncc1CN1CC(NS(=O)(=O)CS(C)(=O)=O)Cc2cc(C#N)ccc21
[C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring2][Ring1][Branch1]
133,938,257
CCCNC(=O)CNC(=O)c1cc(Cl)sc1Cl
[C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl]
49,848,239
CC(C)(C)C(O)(CCCc1ccc(F)cc1)Cn1[nH]cnc1=S
[C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][NH1][C][=N][C][Ring1][Branch1][=S]
146,471,511
C=CCCC(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@H]1[C@@H](OC2CCCO2)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O
[C][=C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][=Branch2][O][C][C][C][C][O][Ring1][Branch1][C@H1][Branch1][=N][N][C][=C][C][Branch1][C][N][=N][C][Ring1][#Branch1][=O][O][C@@H1][Ring2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
71,866,172
CCc1noc(CN2CCN(c3nc(C)ns3)CC2)n1
[C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][=N][C][Branch1][C][C][=N][S][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][C]
123,739,416
COc1ccccc1-c1cnc(N2CC(C)OC(C)C2)c(C=O)c1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][Branch1][Ring1][C][=O][=C][Ring1][S]
45,227,836
CN(Cc1cccs1)C(=O)C1CCN(c2cccc3c2C(=O)N(CC2CCCO2)C3=O)CC1
[C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][Ring1][N][=O][C][C][Ring2][Ring1][#Branch1]
20,410,706
CCc1ccccc1NC(=S)Nc1sc(C)c(CC)c1C(=O)OC
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][S][C][Branch1][C][C][=C][Branch1][Ring1][C][C][C][=Ring1][Branch2][C][=Branch1][C][=O][O][C]
144,270,563
COc1ccc(CN(C=O)C(=O)S/C(C)=C\c2cccc(-c3ccc(C(=O)O)cc3)c2)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][Branch1][Ring1][C][=O][C][=Branch1][C][=O][S][/C][Branch1][C][C][=C][\C][=C][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][#C]
87,345,763
CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)c1cccs1)C(=O)NCC#N
[C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][O][N][C@@H1][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][#N]
46,365,124
CCN(CC)c1nc2ccccc2nc1C(=O)Nc1ccc(C)cc1C
[C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C]
132,609,605
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNSC(=C2C(=O)OC(C)(C)OC2=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
[C][C@@H1][Branch1][C][O][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][N][S][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=Branch2][=O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][Ring2][=Branch1][=Branch2][=O]
133,426,307
O=[N+]([O-])c1ccc(NCCc2nc3ccccc3[nH]2)cc1OC(F)F
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][P][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][C][O][C][Branch1][C][F][F]
16,686,416
c1ccc(CP2CCPCc3ccccc3CPCC2)cc1
[C][=C][C][=C][Branch2][Ring1][Branch1][C][P][C][C][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][P][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1]
39,348,110
COc1nc2c3c4c(sc3nc(C)n2n1)COC(C)(C)C4
[C][O][C][N][=C][C][C][=C][Branch1][S][S][C][=Ring1][Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch2][N][=Ring1][=N][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C]
121,281,792
Cc1noc(-c2c(NC(=O)C3=CCCC3)sc3c2CCCCC3)n1
[C][C][=N][O][C][Branch2][Ring1][=N][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Branch1][S][C][=C][Ring1][=N][C][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1]
129,157,288
C=C(C)C(=O)OC1(CCOCCO)CC2CCCC(C2)C1
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][O][C][C][O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#C]
43,335,953
COc1ccc(-c2c(-c3ccccc3Br)noc2N)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][O][C][=Ring1][N][N][C][=C][Ring2][Ring1][Ring1]
72,115,511
CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1Cc1coc(-c2ccc(F)cc2)n1
[C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N]
104,339,738
CCOCc1nc(N)cc(N(C)C(C)C(C)C)n1
[C][C][O][C][C][=N][C][Branch1][C][N][=C][C][Branch1][=C][N][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][C][C][=N][Ring1][=C]
80,088,327
CCC(CC)C1(N)CCC(C)(C)CC1
[C][C][C][Branch1][Ring1][C][C][C][Branch1][C][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2]
103,802,009
OCCCCCCNc1cccc(OC(F)(F)F)c1
[O][C][C][C][C][C][C][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O]
169,983,822
C[P+]1(CCN([O-])S(=O)(=O)C(F)(F)F)CCNCC1
[C][P+1][Branch2][Ring1][=Branch1][C][C][N][Branch1][C][O-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][N][C][C][Ring1][P]
114,689,618
CCCn1nncc1-c1ccc(CN)s1
[C][C][C][N][N][=N][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][C][N][S][Ring1][#Branch1]
20,782,722
CC(C)CC(NS(C)(=O)=O)C(=O)C(C)C
[C][C][Branch1][C][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][C][Branch1][C][C][C]
170,014,566
COc1ccc(CN2C(=O)c3ncnc4c(-n5ncc(C(=O)O)c5C(F)(F)F)ccc2c34)cc1
[C][O][C][=C][C][=C][Branch2][Branch1][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=N][C][=C][Branch2][Ring1][#Branch1][N][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][S]
60,289,638
CN1CCN(c2ccc(S(N)(=O)=O)cc2C#N)CC1
[C][N][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][#N][C][C][Ring2][Ring1][C]
129,123,285
c1ccc2c(-c3cc(-c4cccc5ccccc45)nc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)n3)cccc2c1
[C][=C][C][=C][C][Branch2][=Branch1][Branch2][C][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][C][Branch2][Ring2][N][C][=C][C][=C][Branch2][Ring1][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=Branch2][Ring1][=N][C][=C][Ring2][Ring1][O][=N][Ring2][Ring2][O][=C][C][=C][C][Ring2][Ring2][P][=C][Ring2][Branch1][Branch1]
166,291,802
Cc1ncc(C)c(N2CC(NS(=O)(=O)N(C)C)C2)n1
[C][C][=N][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O][=N][Ring2][Ring1][C]
22,772,641
CCCN1CCC(NS(=O)(=O)c2c(C)nn(C)c2C)CC1
[C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][C][Ring2][Ring1][C]
153,617,549
O=C(O)c1ccc(C#Cc2cc(Cl)ccc2NS(=O)(=O)c2cccc3cccnc23)cn1
[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][#C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][Ring2][Ring1][=N]
142,550,201
CC(=O)NC1CCC(c2cccc(S[C@@H]3OC(COC(C)=O)[C@@H](O)C(OC(C)=O)C3OC(C)=O)c2)c2ccccc21
[C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring2][S][C][=C][C][=C][C][Branch2][Ring2][Ring2][S][C@@H1][O][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring1][S][O][C][Branch1][C][C][=O][=C][Ring2][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Branch1]
169,424,875
O=C(O)C(F)(F)F.[B]C(=O)Nc1ccc(C[C@@H](CO)NC[C@H](O)c2cccc(Cl)c2)cc1
[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F].[BH0][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][C@@H1][Branch1][Ring1][C][O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1]
20,831,781
CC(F)C(F)(Br)Br
[C][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][Br][Br]
10,070,494
CCCC1OC(C)=Cc2cc3c(c(O)c21)C(=O)C([C@H]1OC[C@@H](O)[C@H](CO)O1)=CC3=O
[C][C][C][C][O][C][Branch1][C][C][=C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][S][C@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][Ring1][=Branch2][=C][C][Ring2][Ring1][Ring1][=O]
119,467,705
NCC1CCCCN1C(=O)c1ccc(NC(=O)Nc2ccccc2)s1
[N][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C]
82,090,533
Cc1ccc(Cc2nc(C)c(C(=O)O)s2)c(C)c1
[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][S][Ring1][=Branch2][C][Branch1][C][C][=C][Ring1][P]
166,289,678
O=C(O)[C@H]1CCC[C@@H](C(=O)NC(c2ccccc2)c2nccs2)C1
[O][=C][Branch1][C][O][C@H1][C][C][C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Branch1]
94,083,666
Cc1ccc(C(=O)Nc2ccc(N(C)C[C@@H]3COCCO3)c(C(=O)O)c2)cc1
[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][Branch1][C][C][C][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O]
106,084,087
CNCc1c(S(=O)(=O)Nc2cccnn2)n[nH]c1C
[C][N][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=N][Ring1][=Branch1][=N][NH1][C][=Ring1][#C][C]
59,803,862
Cc1c(OCc2ccccc2)cccc1C(O)c1c[nH]c2ncccc12
[C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=C][C][Branch1][C][O][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
2,608,707
CCOC(=O)c1c(CC(C)C)csc1NC(=O)Cn1c(C)nc2ccccc2c1=O
[C][C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][S][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O]
161,589,810
Br.Fc1ccc(Cl)c(Cl)c1CBr.N=C(N)SCc1c(F)ccc(Cl)c1Cl
[Br].[F][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Br].[N][=C][Branch1][C][N][S][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl]
162,004,521
COc1c(F)cccc1-c1nc2c(n1C(C)C)C1(C(=O)Nc3cc(C)ccc31)N(c1cc(Cl)ccc1C)C2=O
[C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=N][C][=C][Branch1][=Branch2][N][Ring1][Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][O][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][O][=O]
144,829,548
CC.CCC.CCCCCOc1ccc2c(c1)NC(=O)CC2.[HH]
[C][C].[C][C][C].[C][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Ring1][Branch2].[HH1]
9,106,862
CNS(=O)(=O)c1cc(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)ccc1C
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch1][C]
105,907,952
O=C(O)c1ccc(CS(=O)(=O)NCCOCC(F)F)cc1
[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][F][F][C][=C][Ring2][Ring1][C]
61,344,583
O=C(NCCc1ccc([N+](=O)[O-])cc1)c1ccccc1I
[O][=C][Branch2][Ring1][Ring1][N][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][I]
42,937,165
CSc1ccccc1NC(=O)C(C)Nc1ccc(NS(C)(=O)=O)cc1
[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O]
108,155,946
CC(Nc1ncc(N)cc1Cl)C1CCOC1
[C][C][Branch1][=C][N][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl][C][C][C][O][C][Ring1][Branch1]
41,765,666
O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccc(Br)cc1
[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][O][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
4,742,069
CC[NH+]1CC[NH+](CCC(=O)Nc2ccc(Cl)cc2)CC1
[C][C][NH1+1][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C]
68,672,746
NN1CCC=C1c1ccccc1
[N][N][C][C][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
139,312,712
c1ccc(-c2nc(-c3cccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c3)nc(-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1
[C][=C][C][=C][Branch2][Branch2][Ring2][C][=N][C][Branch2][Ring2][=C][C][=C][C][=C][C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][=N][C][Branch2][Ring2][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Branch1][#Branch2][C][=C][Ring2][Branch1][S]
171,817,306
c1csc([PH+](c2cccs2)c2cccs2)c1
[C][=C][S][C][Branch2][Ring1][C][PH1+1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][S]
145,826,715
O=P(O)(O)c1cnnnc1Cl
[O][=P][Branch1][C][O][Branch1][C][O][C][=C][N][=N][N][=C][Ring1][=Branch1][Cl]
57,822,952
[2H]C(=O)OCc1ccc(SSC)cc1
[2H][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Ring2][S][S][C][C][=C][Ring1][=Branch2]
117,105,931
COc1nnc(C2CCCCS2)cc1Cl
[C][O][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][S][Ring1][=Branch1][C][=C][Ring1][N][Cl]
172,408,390
Oc1ccc(CC[C@@H](Cc2cc(O)c(O)c(O)c2)[C@H](Cc2cc(O)c(O)c(O)c2)c2ccc(O)cc2)cc1
[O][C][=C][C][=C][Branch2][Branch1][#Branch2][C][C][C@@H1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring2][Branch1]
144,642,731
C.C=CC(=O)O[C@H]1[C@H](OC(=O)C=C)C(COCCC)OC[C@H]1OC(=O)C=C
[C].[C][=C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][O][C][C][C][O][C][C@H1][Ring1][S][O][C][=Branch1][C][=O][C][=C]
82,065,261
CCN(Cc1ccccc1)Cc1nnc2ccc(N)cn12
[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][C][=C][C][Branch1][C][N][=C][N][Ring1][#Branch2][Ring1][#Branch1]
158,154,911
CCCCCCC(N)CCSS(=O)(=O)[O-].[Na+]
[C][C][C][C][C][C][C][Branch1][C][N][C][C][S][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Na+1]
23,325,779
CCN(Cc1ccccc1)c1cccc(OCCO)c1
[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch1][O][C][C][O][=C][Ring1][#Branch2]
27,539,267
CC(C)CNC(=O)CN1C(=O)c2ccc(Br)cc2C1=O
[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][O][=O]
76,687,797
CCCCCCCCCCCCOCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
[C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O]
60,101,251
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCS(=O)(=O)c4ccc(C(O)(CC)CC)cc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
[C][=C][/C][=Branch2][Branch1][=Branch2][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring2][C][C@H1][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][Branch1][C][O][Branch1][Ring1][C][C][C][C][C][=C][Ring1][N][C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][=Branch2][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring2][=Branch1][O]
129,337,052
O=C(c1cn[nH]c1[C@H]1CCOC1)N1CC[C@H](N2CCCC2)C1
[O][=C][Branch1][#C][C][C][=N][NH1][C][=Ring1][Branch1][C@H1][C][C][O][C][Ring1][Branch1][N][C][C][C@H1][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2]
141,149,600
Oc1cccc2c1Oc1cc(-c3ccccc3)ccc1C2C1CCN(Cc2cccs2)CC1
[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][Ring1][S][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N]
113,696,959
CCOc1ccc(C(NN)c2ccnc(C)n2)cc1
[C][C][O][C][=C][C][=C][Branch1][P][C][Branch1][Ring1][N][N][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][S]
97,071,564
COCCc1noc([C@H]2C[C@@H]2c2ccc(C)s2)n1
[C][O][C][C][C][=N][O][C][Branch1][S][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=N][Ring1][=C]
13,885,130
CCCCCCc1cc([N+](=O)[O-])c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
[C][C][C][C][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch2][Ring1][=Branch1][N][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][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2]
80,496,302
Nc1ccc(NC(=O)c2cn[nH]n2)cc1C(F)(F)F
[N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F]
167,189,270
COC(=O)C(F)(F)C(OC)C12CC3CC(CC(C3)C1)C2
[C][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][Ring1][O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
126,832,885
O=C(CN1CCCC1=O)Nc1ccnc(-c2cccc(Br)c2)n1
[O][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][=C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring1][=N]
3,112,349
Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1c(Br)cc(Br)cc1Br
[C][C][NH1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][=N][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br]
83,114,452
CN(C)C1(CNC(=O)NC(C(=O)O)C2CC2)CCCC1
[C][N][Branch1][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][P]
65,436,839
O=C(Nc1ccc(Br)c(F)c1)c1cccs1
[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][S][Ring1][Branch1]
158,656,216
CCCCC.CCCCCC.c1ccccc1
[C][C][C][C][C].[C][C][C][C][C][C].[C][=C][C][=C][C][=C][Ring1][=Branch1]
75,482,707
CC(C)Cn1cc(NCc2ccc(C#N)cc2)cn1
[C][C][Branch1][C][C][C][N][C][=C][Branch1][#C][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=N][Ring1][#C]
156,811,456
O=C(O)c1ccc2c(c1)CCN2c1cnccn1
[O][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1]
71,738,636
CSCCOc1cnc(NCc2cc(F)cc(F)c2N(CC2CC2)CC2CC2)nc1
[C][S][C][C][O][C][=C][N][=C][Branch2][Ring1][S][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][=Branch2]
2,858,147
O=C1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC(=O)N1
[O][=C][C][N][Branch2][Ring1][#Branch1][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][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1]
110,398,291
COCc1nc(CCNC(=O)c2ccccc2)cs1
[C][O][C][C][=N][C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][S]