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
68,479,176
CCn1ccc(C[C@H](NC(=O)C=Cc2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cn2)n1
[C][C][N][C][=C][C][Branch2][Branch1][=Branch1][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][N][F][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2][=N][Ring2][Ring2][Branch1]
2,039,617
Cc1cc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1ccccc1F
[C][C][=C][C][Branch2][Ring1][N][/C][=C][/C][=Branch1][C][=N][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][C][Ring1][#Branch2][=N][C][Ring1][#C][=O][=C][Branch1][C][C][N][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
90,723,510
O=S(c1cc(Br)cc(Br)c1)C(F)(F)C(F)(F)C(F)(F)F
[O][=S][Branch1][#C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
172,033,149
Cc1ccc(-n2c(-c3cc4ccccc4oc3=O)cs/c2=N\NC(=O)c2cc3ccccc3oc2=O)c(C)c1
[C][C][=C][C][=C][Branch2][Ring2][=C][N][C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=C][S][/C][Ring1][S][=N][\N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][Branch1][C][C][=C][Ring2][Ring2][=Branch1]
88,971,502
O=NCCCCC[C@@H]1CC2C3CC4C5C(C1)C2C345
[O][=N][C][C][C][C][C][C@@H1][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2][C][Ring1][Branch2][Ring1][=Branch1][Ring1][Branch1]
172,207,726
CC(C)(C)c1cc(-c2cccc(-c3nc4c(-c5ccccc5S)cccc4n3C(C)(C)C)c2)c2ncccc2c1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring2][=N][C][=C][C][=C][C][Branch2][Ring1][P][C][=N][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Ring1][=N][N][Ring1][S][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring2][Ring2]
18,357,638
C=CCC(N)c1ccccc1-c1ccccc1
[C][=C][C][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
116,145,317
CCC(NCCS(C)=O)C(N)=O
[C][C][C][Branch1][=Branch2][N][C][C][S][Branch1][C][C][=O][C][Branch1][C][N][=O]
69,549,769
CCCC[Sn](CCCC)(CCCC)c1cnc2c(F)c(C(C)(C)O[Si](CC)(CC)CC)ccn12
[C][C][C][C][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][=C][N][=C][C][Branch1][C][F][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][O][Si][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C][=C][N][Ring2][Ring1][Branch1][Ring2][Ring1][C]
168,273,141
CCCn1c(-c2ccccc2)nc2cc3nc(-c4ccccc4)n(CCN(C)C)c3cc21
[C][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][=N]
46,593,918
CCC(NC(=O)CSc1nnc(C2CC2)n1-c1cccc(NC(C)=O)c1)c1ccc(Cl)cc1
[C][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
111,704,130
CCNC(=NCc1cc2ccccc2[nH]1)NCC(C)c1ccsc1
[C][C][N][C][=Branch1][S][=N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1]
117,535,416
O=C(O)Cn1cncc1-c1ccccn1
[O][=C][Branch1][C][O][C][N][C][=N][C][=C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1]
62,107,502
CCNCC(OCC1CC1)c1cccc(Cl)c1
[C][C][N][C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
143,514,937
Cn1cc(/C=N/O)c(C(F)(F)F)n1
[C][N][C][=C][Branch1][Ring2][/C][=N][/O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][N]
167,480,421
Nc1ncnc2c1C(c1ccc(Oc3ccccc3)cc1)=N[NH+]2C1CCCN(C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)C1
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=N][NH1+1][Ring2][Ring1][C][C][C][C][C][N][Branch2][Ring1][P][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C][C][Ring2][Ring1][Branch2]
112,405,794
CCNC(=NCC(C)(C)C(=O)NC)NCCCOC(C)c1ccccc1
[C][C][N][C][=Branch1][S][=N][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][N][C][C][C][O][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
66,503,558
COCc1nn2cc3c(nc2c1-c1ccc(Cl)cc1)CC(c1ccc(F)cc1)CC3=O
[C][O][C][C][=N][N][C][=C][C][=Branch2][Ring1][Ring1][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1][=O]
134,021,138
CC(NC(=O)c1cccnc1SC(F)F)c1ccc(NC(=O)C2CC2)cc1
[C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][Branch1][C][F][F][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N]
91,035,956
O=C1OCCN1c1ccc(-c2ncn[nH]2)c(F)c1
[O][=C][O][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][C][=N][C][=N][NH1][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N]
19,166,726
Cc1ccccc1OCC(=O)N/N=C/CC(C)C
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][/N][=C][/C][C][Branch1][C][C][C]
45,228,382
Cc1nc(C)c(C(=O)N2CCC3(CCCN(Cc4ccc(F)cc4)C3)C2)s1
[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][C][Ring2][Ring1][C][S][Ring2][Ring1][#Branch2]
61,929,308
CC(C)CSCCCCC(C)(NC(C)C)C(=O)O
[C][C][Branch1][C][C][C][S][C][C][C][C][C][Branch1][C][C][Branch1][#Branch1][N][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
170,129,019
C=CCc1nc(CCC(=O)O)[nH]c1C
[C][=C][C][C][N][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][NH1][C][=Ring1][#Branch2][C]
1,661,061
CCOc1ccc(/C=C/C(=O)Nc2ccccc2CC)cc1OC
[C][C][O][C][=C][C][=C][Branch2][Ring1][C][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][Ring2][Ring1][Ring1][O][C]
4,401,021
CC(C)(CC(=O)NCc1ccccc1)CC1=NS(=O)(=O)c2ccccc2N1
[C][C][Branch1][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N]
57,362,359
CNS(=O)(=O)c1c(N)ccc2ccccc12
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1]
18,545,757
CC(C(=O)c1ccc(-c2ccccc2)cc1)n1c(=O)[nH]c2cc(C(=N)N)ccc21
[C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][C][=C][Ring1][=Branch2][Ring1][=N]
119,702,250
COC(=O)c1ccc(F)c(NC(=O)CC(C)C2CCCNC2)c1.Cl
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C][N][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1].[Cl]
23,743,542
CC(=O)Oc1ccc(N2C(=O)CC(N(C3CC3)S(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1
[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C]
14,343,082
C=C=CC(=O)Oc1ccccc1OC
[C][=C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
81,114,554
FCCCN1CC2(CCCCC2)NCC1C1CC1
[F][C][C][C][N][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][N][C][C][Ring1][O][C][C][C][Ring1][Ring1]
132,049,771
C=CC(=O)Nc1cccc(C)c1Nc1cc(N(CC2CCN(C(=O)/C=C/CN(C)C)CC2)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=C][C][Branch2][Branch1][Branch1][N][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][/C][=C][/C][N][Branch1][C][C][C][C][C][Ring1][=C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][=N][C][=N][Ring2][Ring2][Branch1]
168,913,105
Cc1ccnnc1NC1C[C@H]2CNC[C@H]2C1
[C][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C@H1][C][N][C][C@H1][Ring1][Branch1][C][Ring1][Branch2]
155,748,886
C=CC1=C(CN(C)CCc2cc(CCCCC)cc(C)c2C2C=C(C)CCC2)SC2C(S)C(=C)N12
[C][=C][C][=C][Branch2][Ring2][Branch1][C][N][Branch1][C][C][C][C][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][C][Branch1][C][C][=C][Ring1][N][C][C][=C][Branch1][C][C][C][C][C][Ring1][#Branch1][S][C][C][Branch1][C][S][C][=Branch1][C][=C][N][Ring2][Ring1][P][Ring1][=Branch1]
123,851,000
C=C(C=CC(F)=C(C)F)c1cc(C=CC(=O)c2ccc(OC)c(O)c2)[nH]n1
[C][=C][Branch1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][C][F][C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][NH1][N][=Ring2][Ring1][C]
124,149,801
COC(=O)c1cc2cc(C)c(C3CCN(C(=O)OC(C)(C)C)CC3)cc2n1S(=O)(=O)c1ccc(C)cc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
58,627,670
Cc1ccc(O)c2c1[C@H](C)[C@@H]1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@@H]2[C@H]1O
[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][C@@H1][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C@][Branch1][C][O][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][C@@H1][Ring1][N][C@H1][Ring2][Ring1][Ring1][O]
101,918,721
CSc1ccc(NS(C)(=O)=O)c(-c2ccc(F)cc2F)c1
[C][S][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring1]
105,327,026
NNC(Cc1cccc(F)c1Br)c1cc2c(s1)CCSC2
[N][N][C][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Br][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][S][C][Ring1][#Branch1]
4,762,220
Cn1ccc(C=C2SC(=S)N(CCCCCC(=O)O)C2=O)c1
[C][N][C][=C][C][Branch2][Ring1][=Branch2][C][=C][S][C][=Branch1][C][=S][N][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O][C][Ring1][=C][=O][=C][Ring2][Ring1][Branch1]
21,968,322
CC(C)C[C@@H](C=O)[N+]1(c2ccccn2)COC1=O
[C][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][C][=O][N+1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][O][C][Ring1][#Branch2][=O]
49,054,724
Cc1ccccc1-n1ncc(C(=O)Nc2cnn(CC(=O)NC3CCCC3)c2)c1C
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Ring1][=C][=C][Ring2][Ring1][=Branch1][C]
78,848,650
Cc1ccc(OCCNc2nc(C)cc(C)n2)cc1
[C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C]
52,170,946
O=C(N[C@@H](c1ccccc1)C1CC1)c1ccc(F)c(S(=O)(=O)N2CCC2)c1
[O][=C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][Ring1][=C]
133,245,485
Cc1c(Cl)cccc1CC(Oc1cccc2ccccc12)C(=O)O
[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
50,878,577
CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@H]1CCc1ccc(C(F)(F)F)cc1
[C][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@H1][Ring1][=C][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]
153,600,362
CC(=O)/C(N)=C1\CCCC1=NCC(=O)N1CCN(C2C=C(C)C(C)=CC2)CC1
[C][C][=Branch1][C][=O][/C][Branch1][C][N][=C][\C][C][C][C][Ring1][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][Ring1][Branch2][C][C][Ring1][=C]
59,378,857
COC(=O)C[C@@H](CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C
[C][O][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][C][P+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C]
147,869,857
COc1ccc(Cc2ncc3nc(Nc4ccccc4F)n(C4CCC(C(=O)O)CC4)c3n2)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][=C][C][C][=N][C][=C][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][S][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P]
4,057,369
Cc1cc(-c2csc3nnc(-c4ccccc4)n23)ccc1F
[C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][F]
167,959,127
Cc1[nH]c(=O)c(C(=O)N2C[C@@H](CO)[C@H](C(F)(F)F)C2)cc1-c1ccccc1
[C][C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=C][C][=Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1]
82,187,573
O=C(O)c1nc(-c2cccs2)sc1CN1CCCCC1
[O][=C][Branch1][C][O][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][C][=Ring1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1]
117,184,922
CCn1c(COc2ccccc2F)cc2c(C)cccc21
[C][C][N][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1]
2,570,767
O=C(OCCOc1ccccc1Cl)c1ccc(-n2cnnn2)cc1
[O][=C][Branch1][=C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O]
116,070,308
COCC(C)(C)NC(=O)c1cccc2c1OCCN2
[C][O][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Ring1][=Branch1]
67,266,975
CCCOC(CC)(C(CC)=C(C(=O)O)C(=O)O)c1cccc(-c2c(C)cc(C)cc2C)n1
[C][C][C][O][C][Branch1][Ring1][C][C][Branch2][Ring1][Ring1][C][Branch1][Ring1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=N][Ring1][#C]
63,027,156
COc1cccc(OC)c1-c1nc(C2CCCNC2)no1
[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=N][C][Branch1][=Branch2][C][C][C][C][N][C][Ring1][=Branch1][=N][O][Ring1][O]
170,998,492
COc1cc(C)cc(C(=O)CCl)c1
[C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][=C][Ring1][O]
61,159,807
CC(C)(C)NCCC(=O)N[C@@H](C(=O)O)c1ccccc1
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
108,029,048
COc1ccc(C(O)c2ccc(F)cc2I)c(OC)c1Cl
[C][O][C][=C][C][=C][Branch1][P][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][I][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][Cl]
63,471,091
COc1ccccc1CC1CC(C(C)(C)C)CCC1Br
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][#Branch2][Br]
46,137,185
CNC(=O)c1ccc(Cn2ccsc2=NC(=O)c2cccc(Cl)c2)cc1
[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=C][S][C][Ring1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1]
56,486,306
CC1CC1C(=O)Nc1ccc(C(=O)NCc2cccc(CN3CCN(C)CC3)c2)cc1
[C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch2]
7,360,785
Cc1nc2c(c(N3CCC(C)CC3)n1)CN(C(=O)c1ccc(Cl)cc1Cl)CC2
[C][C][=N][C][=C][Branch2][Ring1][C][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring1][=N][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][=Branch2]
119,218,365
CCCCOC(C)C(=O)Nc1ccccc1CC(=O)O
[C][C][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O]
111,719,309
CCNC(=NCc1ccc(CN2CCCC2=O)cc1)NCCC(C)N(C)Cc1ccccc1.I
[C][C][N][C][=Branch2][Ring1][=Branch1][=N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N][N][C][C][C][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[I]
6,628,620
C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(CCC)C(=O)c1ccc4c(c1)OCO4)[C@H]32
[C][=C][C][O][C@@][O][C][=C][C][=C][Branch1][=Branch2][O][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][N][C@H1][C@H1][Branch1][=Branch1][C][C][C][C][O][C@@H1][Branch1][=Branch1][C][C][C][C][O][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][Branch1][=N][O][C][C][C][C@@H1][Ring2][Ring2][Ring2][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@H1][Ring2][Ring2][=Branch1][Ring2][Branch1][Ring2]
16,014,713
CSc1cccc(NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c1
[C][S][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1]
22,460,408
CC(C)(C)COC(=O)C(C(=O)OCC(C)(C)C)C(C)(C)C
[C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
156,718,102
CC.CCC(=O)c1ccc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCP32=BN2)C2CC2)cc1CC
[C][C].[C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring1][=C][O][C][P][Ring1][#C][=B][N][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring2][C][C][C]
119,869,430
CC(C)c1nc(CCNC(=O)C(N)c2ccccc2)cs1.Cl.Cl
[C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][C].[Cl].[Cl]
143,329,285
CNc1nc2[nH]c(-c3cc(F)cc(CNC(=O)C(=O)C(C)C)c3)cc2c2c1ncn2C
[C][N][C][=N][C][NH1][C][Branch2][Ring1][=N][C][=C][C][Branch1][C][F][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][S][=C][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][N][=C][N][Ring1][Branch1][C]
157,533,128
CCCCCCCCC=CCCCCCCCC(=O)OC(O)(O)CCC
[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][Branch1][C][O][C][C][C]
51,217,927
CN(C)CCN(Cc1ccccc1)C(=O)Cc1noc2ccccc12
[C][N][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
63,602,648
CC1(C)NCCN(Cc2ccccc2)C1=O
[C][C][Branch1][C][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O]
45,964,058
CCCNC(=O)Cc1csc2nc(C)c(-c3cc(C)n(-c4ccccc4OC)n3)c(=O)n12
[C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1]
45,834,442
Cc1oc(-c2ccccc2)nc1C(=O)Nc1n[nH]c(-c2ccccn2)n1
[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O]
104,478,155
CCC1CCN(c2c(F)cc(N)cc2F)C1
[C][C][C][C][C][N][Branch1][S][C][=C][Branch1][C][F][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][F][C][Ring1][=C]
42,109,612
C[C@H]1C(=O)NCCN1C(=O)c1cccc(S(C)(=O)=O)c1
[C][C@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2]
170,471,287
CCOC(=O)CC#Cc1cc(C)c(N)cc1C
[C][C][O][C][=Branch1][C][=O][C][C][#C][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][C]
131,779,066
CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][S][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][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][Branch1][C][C][C]
111,288,188
CCNC(=NCC(O)c1cc(OC)ccc1OC)N(C)Cc1ccc(OC(F)F)cc1.I
[C][C][N][C][=Branch2][Ring1][Branch1][=N][C][C][Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2].[I]
58,301,946
CCCCC(C(=O)C[C@@H](CCCN=C(N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1)C1CCCC1
[C][C][C][C][C][Branch2][Branch1][=C][C][=Branch1][C][=O][C][C@@H1][Branch1][#C][C][C][C][N][=C][Branch1][C][N][N][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][B][O][C@@H1][C][C@H1][C][C@H1][Branch1][Branch2][C][Ring1][Ring2][Branch1][C][C][C][C@][Ring1][=Branch2][Branch1][C][C][O][Ring1][=N][C][C][C][C][C][Ring1][Branch1]
117,104,537
c1c(NC2CCCC2)nnc2c1CCNC2
[C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][N][=N][C][=C][Ring1][N][C][C][N][C][Ring1][=Branch1]
81,107,461
COCC(NC1CCCc2[nH]c(=O)ccc21)C(C)C
[C][O][C][C][Branch2][Ring1][Ring1][N][C][C][C][C][C][NH1][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][Ring1][O][C][Branch1][C][C][C]
121,355,503
O=C(O)CCCc1ccnc2c1ccc1cccnc12
[O][=C][Branch1][C][O][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2]
121,817,671
CCC(C(=O)O)N(CC)Cc1ccc2c(c1)OCO2
[C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
123,365,087
Cn1ncc(CC=O)c1Cl
[C][N][N][=C][C][Branch1][Ring2][C][C][=O][=C][Ring1][Branch2][Cl]
101,120,625
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
[C][S][C][C][C@H1][Branch2][#Branch1][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
101,275,418
CCCC/C=C/CCCCOC(CO)CO
[C][C][C][C][/C][=C][/C][C][C][C][O][C][Branch1][Ring1][C][O][C][O]
114,895,715
O=C(O)c1cc(Br)ccc1N1CCOC2CCCCC21
[O][=C][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2]
2,273,325
COc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][O]
17,755,485
CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CCN(CCCc2ccnc3ccc(OC)cc23)C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
[C][C][C][=Branch1][C][=O][O][C@@H1][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][C@H1][Branch1][Ring2][C][C][=O][C@H1][Branch2][Branch1][=Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][P][O][C@H1][C][C@@][Branch1][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][O][Ring1][P][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring2][Ring1][N][O][C@H1][Ring2][=Branch1][Ring1][O][C]
155,243,561
CSCCOC(=O)OCO/C(=C(\c1ccc(C(C)(C)C)cc1)C1C=N1)c1c(C)c(C)nn1C
[C][S][C][C][O][C][=Branch1][C][=O][O][C][O][/C][=Branch2][Ring1][N][=C][Branch2][Ring1][Ring1][\C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][=N][Ring1][Ring1][C][=C][Branch1][C][C][C][Branch1][C][C][=N][N][Ring1][#Branch1][C]
87,277,064
Cc1ccc(C(N)=O)c[n+]1CC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N+1][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C@@H1][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O]
90,926,212
CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)Cc1ccc([N+](=O)[O-])cc1
[C][C][Branch1][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
102,180,877
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1cccnc1
[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][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
122,021,720
COc1ccc(OC)c2c1CN(C(=O)NCCCC(=O)O)CC2O
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][O][C][C][Ring1][#C][O]
102,681,084
Cn1nccc1S(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1
[C][N][N][=C][C][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2]