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
56,366,981
CC(=O)Nc1ccc(Br)cc1NC(=O)Cc1c(Cl)cccc1Cl
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
9,363,798
CC(=O)c1ccccc1NC(=O)COC(=O)CNC(=O)c1cccc(C)c1
[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
160,606,870
Cc1ccc2nc(C)cc(-c3cnn4cc(N5CC(N6CCN(C)CC6)C5)cnc34)c2c1
[C][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch2][Ring2][Branch1][C][C][=N][N][C][=C][Branch2][Ring1][Ring2][N][C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][O][C][=N][C][=Ring2][Ring1][Ring2][Ring1][P][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C]
158,123,102
C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(CC(=O)N2CCCC2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
[C][=S][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring2][=Branch1][C][C@@H1][C][C][C@H1][Ring1][Ring2][C@@][Branch1][C][O][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][P][C][C][C@@][Branch1][P][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][O][Ring2][Ring2][Branch2]
152,757,217
O=C([O-])c1cc(S(=O)(=O)Cl)cnc1Cl
[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][=C][N][=C][Ring1][#Branch2][Cl]
26,842,151
COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1cccc(Br)c1
[C][O][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]
163,365,590
CNc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1CCN(C(C)=O)CC1
[C][N][C][=N][C][=N][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][F][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2]
4,891,496
CCCC(=O)Oc1cn(CC(C)C)c2nc(CCC)n3c4ccccc4nc3c12
[C][C][C][C][=Branch1][C][=O][O][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][N][=C][Branch1][Ring2][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][=Ring1][S]
55,979,155
O=C(CCCCC1CCSS1)Nc1nnc(-c2ccccn2)s1
[O][=C][Branch1][N][C][C][C][C][C][C][C][S][S][Ring1][Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O]
84,721,710
Cc1c2c(CC(C)N)cccc2nn1C
[C][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][N][=C][C][=C][C][Ring1][#Branch2][=N][N][Ring1][=N][C]
167,315,853
CC(C)(OC(=O)c1cc(O)cc(C(=O)OC(C)(C)C2CC[NH2+]CC2)c1)C1CC[NH2+]CC1
[C][C][Branch1][C][C][Branch2][Ring2][=Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C][C][C][NH2+1][C][C][Ring1][=Branch1]
64,305,824
O=C(NCc1cc(Br)cs1)Nc1cccc(F)c1C(=O)O
[O][=C][Branch1][=N][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
49,733,900
O=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(Oc3nc4ccccc4s3)CC2)c1
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S][=C][Ring2][Ring1][=Branch2]
23,400,878
CC(=O)c1sc2nccc(N3CCN(C(=O)c4ccco4)CC3)c2c1N
[C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][N]
154,809,614
CCC(Br)C(=O)NC.Cl
[C][C][C][Branch1][C][Br][C][=Branch1][C][=O][N][C].[Cl]
125,622,590
CCOc1cc(/C=N\NC(=O)C(=O)Nc2c(CC)cccc2CC)ccc1OCc1ccc(Cl)cc1
[C][C][O][C][=C][C][Branch2][Ring1][O][/C][=N][\N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][C][C][C][=C][C][=C][Ring1][Branch2][C][C][=C][C][=C][Ring2][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
20,326,002
O=Cc1cn(Cc2ccccc2)nc1-c1ccc([N+](=O)[O-])o1
[O][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2]
116,303,710
C=CCCCN(C)c1cc(CNCC)cc(CCC)n1
[C][=C][C][C][C][N][Branch1][C][C][C][=C][C][Branch1][Branch1][C][N][C][C][=C][C][Branch1][Ring2][C][C][C][=N][Ring1][=N]
108,732,584
O=C(c1cc2cccc(Cl)c2[nH]1)N(Cc1ccccn1)c1ccccc1O
[O][=C][Branch1][P][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
146,249,165
C=C1CC23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O)C3
[C][=C][C][C][C][C][C@H1][C@@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][Ring2][Ring1][Ring2]
109,924,342
Cc1nccn1CCCCNC(=O)N(C)C(C)CO
[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][O]
154,108,180
CS(=O)(=O)N(Sc1ccccc1)C1CCCCC1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
100,577,184
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
[C][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
21,962,808
CCNC(=O)c1cccc(CC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)c1
[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][O][Ring1][#C][=C][Ring2][Ring1][#Branch2]
169,399,819
CCCOc1ccc(-c2n[nH]nc2C(=O)OCC)cc1OCC
[C][C][C][O][C][=C][C][=C][Branch1][#C][C][=N][NH1][N][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][=C][Ring1][S][O][C][C]
53,394,280
CCCCCC(C=CC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)OO.CCCCCC=CC=CC(CCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)OO
[C][C][C][C][C][C][Branch2][=Branch1][Ring1][C][=C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][C][=Branch2][Ring2][Ring2][=C][C][C][C][Ring1][#Branch1][C][C][C][Branch1][C][C][C][Branch1][=N][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Ring2][Ring1][C][Ring1][=C][C][Ring2][Ring1][O][O][O].[C][C][C][C][C][C][=C][C][=C][C][Branch2][Branch1][#C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][C][=Branch2][Ring2][Ring2][=C][C][C][C][Ring1][#Branch1][C][C][C][Branch1][C][C][C][Branch1][=N][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Ring2][Ring1][C][Ring1][=C][C][Ring2][Ring1][O][O][O]
144,684,573
NC(=O)c1cccc(C2CC2c2ccccc2)c1
[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C]
57,885,426
O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)NCCc2ccccc2)NC(=O)[C@@H]2C[C@@H](n3nc(-c4ccccc4)c(-c4ccccc4)n3)CN2C1=O)OC1CCCC1
[O][=C][Branch2][=Branch1][S][N][C@H1][C][C][C][C][C][/C][=C][\C][C][C@@][Ring1][Ring1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch2][Ring1][N][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P][C][N][Ring2][Ring1][=Branch1][C][Ring2][Ring2][S][=O][O][C][C][C][C][C][Ring1][Branch1]
134,679,432
CCOC(=O)Cc1cc(OC)c(OC(F)(F)F)nc1CN
[C][C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][=N][C][N]
140,925,362
O=C1NCc2ccc(-n3ccnc3)cc21
[O][=C][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][Ring1][=C]
109,237,266
CN(C(=O)c1cncc(NC2CCS(=O)(=O)C2)c1)c1ccccc1
[C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#C][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
35,970,084
COc1cc(Cl)c(C)cc1N[C@@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
[C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O]
102,151,670
O=CNCC(=O)/C=C/c1ccccc1[N+](=O)[O-]
[O][=C][N][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
22,526,415
CN1CCN(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2[N+](=O)[O-])CC1
[C][N][C][C][N][Branch2][Ring2][Branch1][N][C][=N][C][=N][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][N]
106,997,834
COc1nc(Nn2c(C)ccc2C)ncc1Br
[C][O][C][=N][C][Branch1][=N][N][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Ring1][=C][Br]
22,505,921
CN.ClCCl
[C][N].[Cl][C][Cl]
9,135,711
CCc1ccc(C(=O)[C@H](C)OC(=O)c2csc(-c3ccc(OC)cc3)n2)cc1
[C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][Ring1][=N][C][=C][Ring2][Ring1][#Branch2]
164,089,717
[B]C#Cc1ccc(C(=O)OC)cc1
[BH0][C][#C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2]
114,726,343
Cc1ccc2oc(C(O)CC(F)(F)F)cc2c1
[C][C][=C][C][=C][O][C][Branch1][=C][C][Branch1][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring1][N][=C][Ring1][S]
79,287,605
C#CCNCC(=O)Nc1ccc(F)cc1OC
[C][#C][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C]
6,669,699
O=C(C1=C[C@H](c2ccccc2)C[C@H](OCCOCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
[O][=C][Branch2][Ring1][=N][C][=C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][Branch2][O][C][C][O][C][C][O][O][Ring2][Ring1][Ring1][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S]
1,072,429
O=C(CC1CCCCC1)Nc1ccc(Cl)cn1
[O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1]
122,590,284
CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1.O=C(O)CNCP(=O)(O)O
[C][C][O][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][=Branch1][=Branch1][=C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O][C][N][C][P][=Branch1][C][=O][Branch1][C][O][O]
158,388,238
Cc1ccsc1-c1nnc(-c2nc(-c3ccc(S(=O)(=O)C(C)C)cc3)cnc2C)o1.[HH]
[C][C][C][=C][S][C][=Ring1][Branch1][C][=N][N][=C][Branch2][Ring2][Ring2][C][=N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][=C][N][=C][Ring2][Ring1][C][C][O][Ring2][Ring1][Branch2].[HH1]
162,970,866
CC1C=CC2C3=C4CCC56C(=C(O)C7CCC8C9CC(CN8C7C7CCC8(CCCC8)C7)C7CCC8=C(C4C4C(CC=CC24)C8)N7C9)OC(=O)C35C(C1)C61OC(=O)c2c(CCCN)cccc21
[C][C][C][=C][C][C][=C][C][C][C][C][=Branch2][=Branch1][Branch2][=C][Branch1][C][O][C][C][C][C][C][C][C][Branch2][Ring1][#Branch1][C][N][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2][C][C][C][C][=C][Branch2][Ring1][Branch1][C][Ring2][Ring1][S][C][C][Branch1][#Branch2][C][C][=C][C][Ring2][Ring2][Branch2][Ring1][=Branch1][C][Ring1][#Branch2][N][Ring1][=C][C][Ring2][Ring1][=C][O][C][=Branch1][C][=O][C][Ring2][Ring2][=C][Ring2][Ring2][#Branch2][C][Branch1][Branch1][C][Ring2][Branch1][Ring2][C][Ring2][Ring2][=N][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][C][C][N][C][=C][C][=C][Ring1][#Branch2][Ring1][=C]
119,795,909
CCC(C)C(N)C(=O)NCC1CCCOC1C(C)(C)C
[C][C][C][Branch1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C]
40,451,839
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(Cl)c(Cl)c1
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][Branch2][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C@@H1][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
37,676,689
O=C(Nc1nc(CN2CCCCC2)cs1)c1cccc(NC(=O)C2CCCCC2)c1
[O][=C][Branch2][Ring1][Ring2][N][C][=N][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C]
63,064,379
CC(C)CN(CC(=O)O)C(=O)Nc1cccc(F)c1C#N
[C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N]
130,509,116
Cn1cnc(-c2ccc(Cl)c(N)c2)c1
[C][N][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2][=C][Ring1][=N]
169,033,834
CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC(C)C)sc23)c2oc3cc(C(F)(F)F)c(F)cc3c2c1.[CH3-].[Ir]
[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][/C][=C][Branch1][C][\O][C][Branch1][Ring1][C][C][C][C].[C][C][=C-1][C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][S][C][Ring1][=N][=Ring1][=Branch2][=C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][F][C][=C][Ring1][O][C][Ring1][=C][=C][Ring2][Ring1][#C].[CH3-1].[Ir]
166,569,701
CC1=CC(OC(CBr)OC(C)C)CC1(C)C
[C][C][=C][C][Branch1][=N][O][C][Branch1][Ring1][C][Br][O][C][Branch1][C][C][C][C][C][Ring1][=N][Branch1][C][C][C]
140,078,116
CCOC(=O)N1CCCC(C(=O)OC(C)C)C1
[C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring1][N]
110,813,216
CC(C)NC(=O)N1CCCN(C(=O)Cc2c[nH]c3ccccc23)CC1
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]
172,174,693
c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)nc(-c3c4ccccc4cc4c3ccc3ccccc34)n2)cc1
[C][=C][C][=C][Branch2][#Branch1][Ring1][C][=N][C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring2][P][C][=C][Ring2][Branch1][#Branch1]
118,016,073
CC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C(C)C)cc(CC(C(=O)CC(C)(C)C)C(C)C)c(C)c4C(=O)C3=C(C)C2(C)C1=O
[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][N][=C][Branch1][C][C][C][Ring2][Ring2][C][Branch1][C][C][C][Ring2][Ring2][Branch2][=O]
121,914,567
O=C(O)COCCNC(=O)Cc1ccc(F)cc1Cl
[O][=C][Branch1][C][O][C][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl]
112,468,221
COc1ccc(C(CN)Cc2ccc(Br)cc2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][Ring1][C][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][P]
21,446,859
CCOc1ccc(/C=C(\CN(CC)CC)c2ccc(OCC)cc2)cc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][Branch1][=Branch2][\C][N][Branch1][Ring1][C][C][C][C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1]
21,745,288
CC/C=C/c1ccc(-c2ccccc2)cc1
[C][C][/C][=C][/C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N]
154,934,477
CCOc1ccc(S(=O)(=O)N(C)c2ccc3c(c2)N(C(=O)C2CC2)CCC3)cc1
[C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][C][Ring1][N][C][=C][Ring2][Ring1][#Branch2]
16,778,083
O=C(O)C1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
[O][=C][Branch1][C][O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][S]
17,121,168
CNc1nn(-c2ccccc2)c2c1C(=O)CC(C)C2
[C][N][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][Branch2]
22,232,637
CCCCNC(=O)N(CCOCCCC)CCOc1ccc(CC(OCC)C(=O)O)cc1
[C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][O][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][=N][C][C][Branch1][Ring2][O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=C]
52,096,402
Cc1cccc(C(=O)Nc2ccccc2OCc2cc(=O)n3c(ncn3CC(C)C)n2)c1
[C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Branch1][C][=O][N][C][Branch1][N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=C][=C][Ring2][Ring1][#C]
137,849,055
NC(=O)CC1CCN(C(=O)/C=C/c2cccc3cccnc23)C1
[N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1]
122,504,406
COC1=CC2C(C#N)C2C=C1
[C][O][C][=C][C][C][Branch1][Ring1][C][#N][C][Ring1][Branch1][C][=C][Ring1][=Branch2]
57,106,056
C=C1C(=O)C=CC(C)(C)C1c1cccc2ccccc12
[C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
8,813,480
C[C@H](c1ccc(-n2cncn2)cc1)N(C)S(=O)(=O)c1ccc(F)c(F)c1
[C][C@H1][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2]
154,034,961
COCC(C)Oc1ncc2ccc(-c3cccc(Cl)c3)n2n1
[C][O][C][C][Branch1][C][C][O][C][N][=C][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][N][N][=Ring1][S]
60,641,110
CCNCC(=O)N(C)Cc1ccc(Br)cc1
[C][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
134,829,032
CO[C@H]1CN(C)C(=O)c2cc([N+](=O)[O-])ccc2OC[C@H]2O[C@@H](CC[C@@H]2OC)CCN(C)C(=O)[C@H]1C
[C][O][C@H1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C@H1][O][C@@H1][Branch1][Branch2][C][C][C@@H1][Ring1][=Branch1][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Ring2][Ring1][S][C]
2,806,070
Cc1c(C#N)sc(-c2ncn[nH]2)c1C
[C][C][=C][Branch1][Ring1][C][#N][S][C][Branch1][Branch2][C][=N][C][=N][NH1][Ring1][Branch1][=C][Ring1][N][C]
25,641,893
O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)OCCCO2
[O][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2]
121,274,305
CCC1(C(C)C(F)(F)F)CC1(C(F)(F)F)C(F)(F)F
[C][C][C][Branch1][=N][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=Branch2][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]
80,846,433
CCNc1ncc(Cl)c(N(C)CC2CCOCC2)n1
[C][C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][N][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][S]
79,240,603
CCCC1(C(=O)Nc2ccnc(C)c2)CCNC1
[C][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][N][C][Ring1][#C]
51,954,297
O=C(N[C@@H](CN1CCCC1=O)c1ccccc1)[C@H]1CCCc2ccccc21
[O][=C][Branch2][Ring1][=Branch1][N][C@@H1][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
122,047,691
COc1ccc(OC)c(CN2CCN(c3cccc(C(=O)O)n3)CC2)c1
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][=Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2]
17,330,604
CCc1ccc(OC(C)(C)C(=O)NC(C)C2CCCO2)cc1
[C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2]
140,985,245
CCCNC(=O)[C@@H]1OC=C[C@H](N=C(N)N)[C@H]1NC(C)=O
[C][C][C][N][C][=Branch1][C][=O][C@@H1][O][C][=C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][N][N][C@H1][Ring1][#Branch2][N][C][Branch1][C][C][=O]
13,166,444
CC(=O)Nc1n[nH]c(-c2ccccc2)c1C#N
[C][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][#N]
101,858,336
COc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)CC2CC(=O)c2ccccc2)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][O][/C][=C][\C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C]
55,121,249
CCNC(C)CC(=O)N(CC)Cc1cccc(Cl)c1
[C][C][N][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
19,672,549
COc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccc(Cl)c(Cl)c2)OC1=O
[C][O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][/C][=C][\N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][Ring1][=N][=O]
116,438,800
CC(C)COCCNC(=O)c1ccc([N+](=O)[O-])c(NN)c1
[C][C][Branch1][C][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][Ring1][N][N][=C][Ring1][O]
8,766,309
CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)SCCC(=O)OC)c1C
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][P][C]
161,752,981
[2H]C([2H])(C)c1ccc(C([2H])([2H])NC([2H])([2H])C2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)C([2H])([2H])C2([2H])[2H])nc1
[2H][C][Branch1][C][2H][Branch1][C][C][C][=C][C][=C][Branch2][Branch1][O][C][Branch1][C][2H][Branch1][C][2H][N][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][F][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][2H][Branch1][C][2H][C][Ring2][Ring1][Ring1][Branch1][C][2H][2H][N][=C][Ring2][Ring2][C]
7,615,187
CSc1cccc2sc(NC(=O)c3ccc([N+](=O)[O-])o3)nc12
[C][S][C][=C][C][=C][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][=N][C][Ring2][Ring1][Ring2][=Ring1][S]
168,728,851
c1ccc(-c2ccccc2N(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc(N(c4ccccc4-c4ccccc4)c4cccc5c4OC4CCCCC54)c4c(oc5ccccc54)c2-3)c2cccc3c2oc2ccccc23)cc1
[C][=C][C][=C][Branch2][=Branch2][P][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring2][#Branch1][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C][Ring1][=Branch2][Ring1][=Branch1][=C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring2][#Branch1][Ring2][Branch1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][#Branch1][Ring2]
20,930,547
CCN1CCCC1CNC(=O)c1cc(=O)nc2sc(N3CCCCC3)nn12
[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][=C][S][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Ring1][S][Ring1][O]
155,887,661
Cc1cccc(C)c1NC(=O)OC(C(CO)OC(=O)Nc1ccccc1)N1CCCCC1
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][Branch2][Ring1][Ring2][C][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
139,050,150
CCOC(=O)[C@@H]1[C@@H](C)OC2(C(=O)OC(C)(C)OC2=O)[C@H]1C(C)C
[C][C][O][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][C][C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=Branch2][=O][C@H1][Ring1][#C][C][Branch1][C][C][C]
115,241,375
CN(CCc1ccc(F)cc1)CCC(N)C(=O)O
[C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
123,901,540
CN1C=NC(OC2CCC(N)CC2)=C2C(c3cc4ccccc4o3)=CSC21
[C][N][C][=N][C][Branch1][=N][O][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][=C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][S][C][Ring1][=C][Ring2][Ring1][#Branch2]
65,733,320
Cc1cc(CO)cc(S(=O)(=O)N2CCCCCC2C)c1C
[C][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][C]
45,104,602
COC1O[C@H]([C@H](COc2ccccc2)N=[N+]=[N-])C[C@H]1OC
[C][O][C][O][C@H1][Branch1][P][C@H1][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N+1][=N-1][C][C@H1][Ring1][P][O][C]
22,239,104
CCCOC(=O)C1CC1C
[C][C][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C]
57,696,769
C1CC[C@H]2NCCNCCNCCNCCN[C@@H]2C1.Cl[Mn]Cl
[C][C][C][C@H1][N][C][C][N][C][C][N][C][C][N][C][C][N][C@@H1][Ring1][#C][C][Ring2][Ring1][Ring1].[Cl][Mn][Cl]
43,043,271
C#Cc1cccc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3OC)ccc2C)c1
[C][#C][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N]