smiles
stringlengths 1
97
| selfies
stringlengths 3
508
| target
float64 -4.23
2.15
|
|---|---|---|
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C
|
[C][C][C][C][C][=C][Branch1][C][C][N][=C][Branch1][Ring2][N][C][C][N][=C][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C]
| -0.625688
|
CCCC1CCCC1
|
[C][C][C][C][C][C][C][C][Ring1][Branch1]
| -0.906325
|
C1CCCC1
|
[C][C][C][C][C][Ring1][Branch1]
| 0.109776
|
CCCCCC1CCCC1
|
[C][C][C][C][C][C][C][C][C][C][Ring1][Branch1]
| -1.554694
|
CC1CCCC1
|
[C][C][C][C][C][C][Ring1][Branch1]
| -0.20957
|
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
| -1.680497
|
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
| -1.680497
|
O=C1NC(=O)c2ccccc21
|
[O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
| 0.124291
|
CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
| -0.233763
|
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
|
[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O]
| -0.886971
|
O=C(Nc1ccccc1)c1ccccc1I
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][I]
| -0.649881
|
Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O
|
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][O]
| -0.446661
|
O=C(Nc1ccccc1)c1ccccc1O
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
| -0.349889
|
CCN1c2cc(Cl)ccc2NC(=O)c2cccnc21
|
[C][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P]
| -1.206317
|
CCN1c2cc(OC)cc(C)c2NC(=O)c2cccnc21
|
[C][C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1]
| -1.106158
|
CCN1c2ccccc2N(C)C(=O)c2cccnc21
|
[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P]
| -0.221183
|
CCN1c2cc(N(C)C)cc(C)c2NC(=O)c2cccnc21
|
[C][C][N][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2]
| -0.969711
|
Cn1c(=O)c2[nH]cnc2n(C)c1=O
|
[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O]
| 0.714597
|
Cn1cnc2c1c(=O)[nH]c(=O)n2C
|
[C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C]
| 0.166387
|
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
|
[C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][O][C][O][N][Branch1][C][C][C][Ring1][S][=O]
| 1.304904
|
Cn1c(=O)c2c(ncn2C)n(C)c1=O
|
[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O]
| 0.9633
|
OC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
|
[O][C][C][=C][C][C][Ring1][Branch1][C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl]
| -1.254703
|
ClC1=C(Cl)C2(Cl)C3CC=CC3C1(Cl)C2(Cl)Cl
|
[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][C][=C][C][Ring1][Branch1][C][Ring1][O][Branch1][C][Cl][C][Ring1][#Branch2][Branch1][C][Cl][Cl]
| -1.341797
|
ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
|
[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][=C][C][Ring1][=Branch1][C][Ring1][N][Branch1][C][Cl][C][Ring1][O][Branch1][C][Cl][Cl]
| -1.669369
|
Cc1c[nH]c(=O)nc1N
|
[C][C][=C][NH1][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N]
| 0.681695
|
Nc1cc[nH]c(=O)n1
|
[N][C][C][=C][NH1][C][=Branch1][C][=O][N][=Ring1][#Branch1]
| 0.828304
|
Nc1nc(=O)[nH]cc1F
|
[N][C][=N][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][F]
| 0.91685
|
Cc1c(N)c(=O)n(-c2ccccc2)n1C
|
[C][C][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C]
| 1.085232
|
Cc1cc(=O)n(-c2ccccc2)n1C
|
[C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C]
| 1.733118
|
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
|
[C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C]
| 1.211035
|
O=[N+]([O-])c1ccc(C=NO)o1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring2][C][=N][O][O][Ring1][Branch2]
| 0.327511
|
O=Cc1ccco1
|
[O][=C][C][=C][C][=C][O][Ring1][Branch1]
| 1.338774
|
c1ccoc1
|
[C][C][=C][O][C][=Ring1][Branch1]
| 0.990396
|
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
|
[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
| -0.456338
|
CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
|
[C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
| -0.195055
|
CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
|
[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O]
| -0.417629
|
C1CCOC1
|
[C][C][C][O][C][Ring1][Branch1]
| 1.62425
|
CC1CCCO1
|
[C][C][C][C][C][O][Ring1][Branch1]
| 1.440384
|
OCC1OC(O)(CO)C(O)C1O
|
[O][C][C][O][C][Branch1][C][O][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O]
| 1.696828
|
CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C
|
[C][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][Ring1][=C][Branch1][C][C][C]
| -0.267633
|
CNC(=O)Oc1cccc2c1OC(C)(C)C2
|
[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1]
| 0.032358
|
CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C
|
[C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=C][S][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C]
| -0.891809
|
OC1CCCCCCC1
|
[O][C][C][C][C][C][C][C][C][Ring1][Branch2]
| 0.762983
|
C1CCCCCCC1
|
[C][C][C][C][C][C][C][C][Ring1][Branch2]
| -0.620849
|
CN(C)C(=O)NC1CCCCCCC1
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2]
| 0.313963
|
Cc1ccc2c(ccc3ccccc32)c1
|
[C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][=C]
| -1.438568
|
c1ccc2c(c1)ccc1ccccc12
|
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]
| -1.157931
|
Cc1cccc2c1ccc1ccccc12
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
| -1.443407
|
c1ccc(CCc2ccccc2)cc1
|
[C][=C][C][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
| -0.848262
|
CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1
|
[C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| -0.756329
|
OC(c1ccccc1)C(O)c1ccccc1
|
[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.453314
|
CC1=CC(=O)CC(C)(C)C1
|
[C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2]
| 0.87427
|
C=C(C)C1CC=C(C)C(=O)C1
|
[C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2]
| 0.390413
|
CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2]
| 0.975881
|
C=C(C)C1CC=C(C)CC1
|
[C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1]
| -0.674074
|
C1=CCCCC1
|
[C][=C][C][C][C][C][Ring1][=Branch1]
| 0.133968
|
CC1=CCCCC1
|
[C][C][=C][C][C][C][C][Ring1][=Branch1]
| -0.195055
|
OC1COC(O)C(O)C1O
|
[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O]
| 1.575864
|
OCC1OC(O)C(O)C(O)C1O
|
[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O]
| 1.745214
|
C1CCOCC1
|
[C][C][C][O][C][C][Ring1][=Branch1]
| 1.372644
|
C=CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
|
[C][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O]
| 0.240901
|
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
|
[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O]
| 0.263642
|
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
|
[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O]
| 0.263642
|
Nc1cnn(-c2ccccc2)c(=O)c1Br
|
[N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Br]
| -0.125863
|
CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
|
[C][N][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][P][Cl]
| -0.570528
|
Nc1cnn(-c2ccccc2)c(=O)c1Cl
|
[N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Cl]
| -0.005383
|
CC12CCC3c4ccc(O)cc4CCC3C1CCC2O
|
[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][O]
| -1.046644
|
C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C
|
[C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][C][C][Ring1][#C][Ring2][Ring1][Ring1][C]
| -0.693428
|
CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O
|
[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O]
| -1.010355
|
c1ccc2scnc2c1
|
[C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2]
| 0.661373
|
CCOc1ccc2nc(S(N)(=O)=O)sc2c1
|
[C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][Ring1][=Branch2][=C][Ring1][=N]
| -0.456338
|
Sc1nc2ccccc2s1
|
[S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
| -0.151507
|
COc1ccc2ccc(=O)oc2c1CC=C(C)C
|
[C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][=C][Branch1][C][C][C]
| -0.700202
|
CCOP(=S)(OCC)Oc1ccc2oc(=O)c(Cl)c(C)c2c1
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][C][C][C][Ring1][=Branch2][=C][Ring1][=N]
| -1.216962
|
CCN1C(=O)c2ccccc2Oc2ccccc21
|
[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]
| -0.393436
|
Cc1ccc2c(c1)C(=O)N(C)c1cc(N)ccc1O2
|
[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][Ring1][#C]
| -0.513433
|
c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2
|
[C][=C][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][Ring1][=C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][C]
| -2.411122
|
Cc1ccc2c(ccc3c4c5c(cccc5cc32)CC4)c1
|
[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][Ring1][=C][C][C][Ring1][O][=C][Ring2][Ring1][Ring2]
| -2.444992
|
Cc1ncc([N+](=O)[O-])n1CCO
|
[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][O]
| 0.796853
|
Cc1ncc([N+](=O)[O-])n1CCO
|
[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][O]
| 0.777499
|
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][N][S][Ring1][=Branch2][=Branch1][C][=O][=O]
| 0.114614
|
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][N][S][Ring1][N][=Branch1][C][=O][=O]
| 0.090421
|
CC1=CC(=O)c2ccccc2C1=O
|
[C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O]
| -0.078929
|
O=C(CC(Cl)Cl)NC1=C(Cl)C(=O)c2ccccc2C1=O
|
[O][=C][Branch1][#Branch1][C][C][Branch1][C][Cl][Cl][N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O]
| -1.046644
|
CCCCc1c(C)nc(NCC)[nH]c1=O
|
[C][C][C][C][C][=C][Branch1][C][C][N][=C][Branch1][Ring2][N][C][C][NH1][C][Ring1][#Branch2][=O]
| -0.077961
|
O=c1ccnc(S)[nH]1
|
[O][=C][C][=C][N][=C][Branch1][C][S][NH1][Ring1][#Branch1]
| 0.287351
|
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
|
[C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O]
| -0.496498
|
CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
|
[C][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O]
| -1.438085
|
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
|
[C][C][O][C][Branch2][#Branch1][#Branch1][O][C][C][Branch1][C][O][C][C][Branch2][=Branch1][=Branch1][O][C][C][Branch1][C][O][C][C][Branch2][Branch1][Branch1][O][C][C][C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][Ring1][P][Ring1][N][O][C][Ring2][Ring1][O][O][C][Ring2][Ring2][Ring1][C][O][C][Ring2][Ring2][N][C][C][C][Branch1][C][O][C][Ring2][Branch1][Branch1][O]
| -0.587463
|
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
|
[C][C][O][C][Branch2][#Branch1][Ring2][O][C][C][Branch1][C][O][C][C][Branch2][=Branch1][Ring1][O][C][C][Branch1][C][O][C][C][Branch2][Branch1][C][O][C][C][C][C][Branch1][C][C][C][Branch2][Ring2][C][C][C][C][C][Ring1][#Branch1][C][C][C][Branch1][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][Ring1][S][Ring1][N][O][C][Ring2][Ring1][#Branch2][O][C][Ring2][Ring2][C][C][O][C][Ring2][Ring2][O][C][C][C][Branch1][C][O][C][Ring2][Branch1][Ring2][O]
| -1.173898
|
Cc1c[nH]c2ccccc12
|
[C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
| 0.216224
|
c1ccc2[nH]ccc2c1
|
[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
| 0.651696
|
CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
| -1.144867
|
O=c1[nH]c2cc(Cl)ccc2o1
|
[O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2]
| 0.017359
|
NC(=O)NC1NC(=O)NC1=O
|
[N][C][=Branch1][C][=O][N][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O]
| 0.612987
|
O=C1CNC(=O)N1
|
[O][=C][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1]
| 1.193616
|
CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO
|
[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
| -0.117637
|
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C
|
[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][=Branch1][C][=O][C][C][Ring1][P][Ring2][Ring1][Branch1][C]
| -0.649881
|
c1ccc2nc3ccccc3cc2c1
|
[C][=C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C]
| -0.388598
|
Nc1cccc2nc3ccccc3cc12
|
[N][C][=C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][Ring1][#Branch2]
| -0.654719
|
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