smiles
stringlengths 4
725
| score
float64 0
1
|
|---|---|
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Br)cc2)cc1
| 0.753247
|
Cc1ccc(-c2cc(C(F)(F)Cl)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
| 0.868421
|
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NO)cc2)cc1
| 0.835443
|
CCN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
| 0.785714
|
Cc1ccc(-n2nc(C(N)(F)F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1
| 0.868421
|
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C=O)cc2)cc1
| 0.8125
|
CN(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1)S(=O)[O-]
| 0.767442
|
COCCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
| 0.776471
|
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(CS(N)(=O)=O)cc2)cc1
| 0.8125
|
CC1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(N)C=C2)C=C1
| 0.776316
|
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1N
| 0.756098
|
CCNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
| 0.804878
|
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1
| 0.753247
|
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NP(=O)(O)O)cc2)cc1
| 0.767442
|
[2H]N([2H])S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
| 0.884615
|
CC(=O)N(C)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
| 0.767442
|
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N)cc2)cc1
| 0.775
|
Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(=O)(=O)F)cc2)cc1
| 0.868421
|
CC1=CC=C(C2=CC(C)=NN2C2=CC=C(S(N)(=O)=O)C=C2)C=C1
| 0.753247
|
CCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
| 0.835443
|
CCCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
| 0.776471
|
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N)cc2)cc1
| 0.776316
|
CCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
| 0.835443
|
CC1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(S(=O)(=O)F)C=C2)C=C1
| 0.868421
|
Cc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
| 0.797468
|
CC1=CC=C(N2N=C(F)C=C2C2=CC=C(S(N)(=O)=O)C=C2)C=C1
| 0.776316
|
CC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
| 0.785714
|
Cc1ccc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
| 0.753247
|
NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)cc1
| 0.844156
|
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NS(C)(=O)=O)cc2)cc1
| 0.768293
|
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CO)cc2)cc1
| 0.8125
|
[CH][N+](C)(C)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
| 0.795181
|
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc([123I])cc2)cc1
| 0.753086
|
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(O)cc2)cc1
| 0.753086
|
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)CC(C)C)cc2)cc1
| 0.785714
|
CC1=CC=C(C2=CC(C(F)(F)F)=NN2C2=CC=C(S(C)(=O)=O)C=C2)C=C1
| 0.868421
|
Cc1ccc(-c2cc(C(F)(F)[18F])nn2-c2ccc(S(N)(=O)=O)cc2)cc1
| 1
|
CN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
| 0.814815
|
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc([N+](=O)[O-])cc2)cc1
| 0.792683
|
Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1Cl
| 0.756098
|
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)I)cc2-c2ccc(F)cc2)cc1
| 0.753086
|
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(O)cc2)cc1
| 0.844156
|
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
| 0.844156
|
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
| 0.756098
|
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=[OH+])cc2)cc1
| 0.868421
|
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(/[N+]([O-])=N\[O-])cc2)cc1
| 0.764706
|
CC1=CC=C(C2=CC(C(F)(F)F)=NN2C2=CC=C(N)C=C2)C=C1
| 0.776316
|
CC1=CC=C(C2=CC(F)=NN2C2=CC=C(S(N)(=O)=O)C=C2)C=C1
| 0.776316
|
CC(=O)N(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
| 0.767442
|
CC(=O)OCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
| 0.758621
|
O=S(=O)(c1ccccc1Cl)N1CCC[C@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1
| 0.73717
|
CCC[C@@H]1COCCN1C(=O)CN1CCN(c2ncccn2)CC1
| 0.558661
|
CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1cc(-c2ccccc2)no1
| 0.696864
|
COCCN1CCC[C@@H]1Cc1c[nH]c2ccc(-n3cnc4cc(CN)ccc43)cc12
| 0.689536
|
C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
| 0.507195
|
Oc1ccc2cc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)sc2c1
| 0.562863
|
CN(C)CCc1c[nH]c2ccc(CCCc3nc(Cc4ccccc4)no3)cc12
| 0.641953
|
O=C(CCCc1ccccc1)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
| 0.662197
|
O=c1c(Nc2ccc(C(F)(F)F)cc2)cccn1C(CN1CCCC1)c1ccccc1
| 0.576626
|
COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4cccc(C)c4)c3c2=O)CC1
| 0.673435
|
CN1CCN(Cc2cccc(-c3cc(NCCC4CCCN4C)c4ccccc4n3)c2)CC1
| 0.670991
|
CN1CCN(CCCN2C(=O)[C@H](c3ccc(Cl)cc3)N(Cc3ccc(Cl)cc3N)C(=O)c3cc(I)ccc32)CC1
| 0.739094
|
CCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1ccco1
| 0.523037
|
Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(I)cc3)[C@@H](C)C2)CC1
| 0.717013
|
CN1C2CCCC1[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
| 0.652254
|
CC(C)c1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
| 0.572176
|
COc1ccc2c(c1)OCC1CN(Cc3ccccc3)CC21
| 0.664061
|
C=CCN1C[C@H](C)N([C@H](c2ccc(C(N)=O)cc2)c2cccc(OC)c2)C[C@H]1C
| 0.606922
|
O=C(CCCN1CCN(c2cccc(Cl)c2)CC1)NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1
| 0.529758
|
Clc1cccc(CC(c2ccccc2)N2CCNCC2)c1
| 0.704228
|
N#Cc1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)cc1
| 0.64723
|
O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C(c1ccccc1)c1ccccc1
| 0.662455
|
CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
| 0.710996
|
Oc1ccc(C2=Cc3cc(O)ccc3C23Cc2ccc(OCCN4CCCCC4)cc2C3)cc1
| 0.658449
|
C=C(Cl)C(=O)N[C@@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
| 0.673133
|
CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(n3c(O)nc4ccccc43)CC2)C1
| 0.565994
|
O=C(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1
| 0.704368
|
CCCCN1CCc2[nH]c[nH+]c2C12CCN(c1noc(-c3ccccc3)n1)CC2
| 0.60756
|
C[C@@H]1CN(CCCCNC(=O)c2cccc(Cl)c2Cl)C[C@H](C)O1
| 0.601482
|
CC(=O)NC1CCN(Cc2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C1
| 0.603196
|
COc1ccc(C2=NO[C@H](CCCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2)cc1OC
| 0.552199
|
OC1CCCCC1N1CC=C(c2ccc(Cl)cc2)CC1
| 0.719882
|
Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(F)cc2)c1
| 0.613089
|
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)c(Cl)c2)sc2cc(O)ccc12
| 0.570154
|
O=C(NCCCCN1CCN2c3ccccc3Cc3ccccc3C2C1)C1CCCCC1
| 0.531772
|
Oc1ccc2c(Cc3ccc(CN4CCCC4)c(O)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
| 0.721196
|
COc1cccc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
| 0.563636
|
O=C1NCN(CCN2CCCCC2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
| 0.686034
|
CNCc1cc(C(=O)N2CCN(C3CCCC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
| 0.719854
|
O=C(CNC1(c2ccc(-c3cc(F)cc(F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
| 0.538493
|
CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
| 0.693048
|
Oc1nc2ccccc2n1CCCN1CCC(Cc2ccccc2)CC1
| 0.72056
|
CN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4SCc4cccnc43)CC2)CC1
| 0.508108
|
Nc1ccc(C(=O)N[C@H]2CN3CCC2CC3)c2c1CCO2
| 0.521125
|
NCCc1c[nH]c2ccc(C(N)=O)cc12
| 0.685877
|
Cc1nccn1-c1ccc2[nH]cc(CCN(C)C)c2c1
| 0.637748
|
NCc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
| 0.581148
|
COc1ccc(CCCCc2ccccc2)cc1CCN
| 0.548925
|
COc1ccc2nccc(C3CN(C4CCN(CCCc5ccccc5)CC4)C(=O)O3)c2c1
| 0.68756
|
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 0.645816
|
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