smiles
stringlengths 4
725
| score
float64 0
1
|
|---|---|
O=C(CCCC1CCCCC1)NCCc1c[nH]cn1
| 0.003603
|
Fc1ccc2c(c1)-c1nc(-c3ccccn3)[nH]c1CCC2
| 0.007693
|
Cc1c(NC(=O)Cc2ccc(Cl)cc2)ccc2nc(N)nc(N)c12
| 0.000923
|
COc1ccc(C2(O)OC(=O)C(c3cc(OC)cc(OC)c3)=C2Cc2ccccc2)cc1
| 0.002502
|
CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1
| 0.004315
|
O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc3ccccc3n2)n2nnc3ccccc32)cc1
| 0.025991
|
Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)n(CC(=O)O)c2=O)c2ccccc2)c1
| 0.010902
|
CC[C@@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
| 0.00916
|
Nc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(N)cc3)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)C(=O)N2Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1
| 0.028813
|
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)Nc3ccc(C(=O)O)cc3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
| 0.028538
|
O=C1c2cccc3c2c(cc2occc23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2occc23)C1=O
| 0.028775
|
CSc1ccccc1NC(=O)N[C@@H](CO)c1ccc(Cl)cc1
| 0.000159
|
Cc1ccc(Sc2cncc3sc(CO)cc23)cc1
| 0.002303
|
COc1ccccc1NC(=O)NNc1nc2ccccc2c(=O)n1-c1cccc(OC(C)C)c1
| 0.001134
|
COc1ccc(/C=C/C(=O)c2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1
| 0.001954
|
CC[NH2+]C[C@H](Cc1cscn1)c1cccc(F)c1
| 0.007759
|
C[C@@]1(N2C(=O)c3ccc(N)cc3C2=O)CCC(=O)NC1=O
| 0.000298
|
CC(C)(C)NCC(O)COC(=O)c1ccccc1O
| 0.000757
|
CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C)nc(-c3ccccc3C(F)(F)F)c12
| 0.006731
|
C/C=C(\NC(=O)C1C(C)C1(C)C)C(=O)O
| 0.0008
|
CCOC(=O)c1coc(-c2cn(C)c3c2C(=O)C(OC)=CC3=O)n1
| 0.000391
|
c1ccc2c3c([nH]c2c1)CN(Cc1ccncc1)CC3
| 0.222335
|
Clc1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1
| 0.016619
|
CCOc1ccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1
| 0.00024
|
COc1ccc(OC)c(/C=C/C(=O)OCC(C)C)c1
| 0.000334
|
COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1
| 0.000041
|
CC(C=O)Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C
| 0.000633
|
C[C@H](c1ccccc1)n1cnc2c(N(C)C)ncnc21
| 0.000438
|
Cc1cccc(COc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)c1
| 0.000406
|
COc1cccc(COc2ccc(OC)cc2CCl)c1
| 0.007642
|
COc1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N
| 0.000106
|
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5CC(=O)O)c(CCC(=O)O)c4C)c(CCC(=O)O)c3CC(=O)O
| 0.028809
|
CN(C)CCCC(=O)Nc1ccc2c(c1)cc1c(=O)n3c(cc4cc(NC(=O)CCCN(C)C)ccc43)c(=O)n12
| 0.02738
|
CCOCCn1c(COc2cccc(/C=C/C(=O)c3cc(-c4nn[nH]n4)ccc3O)c2)nc2ccccc21
| 0.006585
|
CC(C)NCC(O)COC(=O)c1ccc(F)cc1
| 0.000281
|
COc1cc(Br)c(Nc2nc(C)nc(-c3ccccc3C(F)(F)F)c2[N+](=O)[O-])c(OC)c1
| 0.00241
|
CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1
| 0.006441
|
Cc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
| 0.001749
|
O=C(O)COc1cccc2c1CCC(C/C=C\CC(c1ccccc1)c1ccccc1)C2
| 0.061633
|
CS(=O)(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
| 0.002709
|
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1cccc(I)c1
| 0.001958
|
COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2-c1ccccc1
| 0.003739
|
CC1CCN(CC[C@@H](C)N(C)S(=O)(=O)c2cccc3ccccc23)CC1
| 0.020437
|
C=C=CCN(C)CCCOc1ccc(Cl)cc1Cl
| 0.017626
|
Cc1c(C)n(-c2ccccc2)c2nc(C(=O)Nc3ccc(F)cc3)nc(N3CCCCC3)c12
| 0.003599
|
CN1C(=O)c2ccc(Cl)cc2C2(CC(=O)NC2=O)C1=O
| 0.000063
|
O=C(O)COc1cccc2c1CCC(CC(=O)NN(c1ccccc1)c1ccccc1)C2
| 0.024172
|
CCOc1cc(OCC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)C2=O
| 0.040988
|
O=C(Nc1ccc(C[C@H](/N=c2/c(N3CCOCC3)c(O)c2=O)C(=O)O)cc1)c1c(Cl)cncc1Cl
| 0.005454
|
CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OCC(C)C)C(=O)O)cc2)c1
| 0.001316
|
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(N)cc4)nn3)[C@H]2S1(=O)=O
| 0.000543
|
Oc1cc2c(cc1SCc1ccccc1)OCC2
| 0.014031
|
CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1
| 0.005459
|
CC(C)Oc1c(C(=O)O)sc2ccc(OCc3ccccc3)cc12
| 0.000467
|
CC1(C)CC1C(=O)N/C(=C\CCCCCSCC(N)C(=O)O)C(=O)O
| 0.001444
|
CCOC1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C
| 0.000526
|
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])CC2)cc1C
| 0.000555
|
CN(C)CCNC(=O)c1ccc(-c2ccccc2)c2cccnc12
| 0.026335
|
Cc1cccc(N2CCN(CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1
| 0.243842
|
O=C(NCCCCCn1ccnc1)c1ccc(Cl)s1
| 0.003089
|
C/C(=C/N(O)Cc1ccccc1)C(=O)c1ccc(F)cc1
| 0.000061
|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1
| 0.001411
|
NC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1
| 0.094772
|
CC(C)(C)C(=O)Oc1ccccc1C(=O)c1ccccc1
| 0.000221
|
CN(C)S(=O)(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F
| 0.000458
|
Nc1cc(C2=NOC(Cn3cccn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
| 0.002292
|
COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)c1
| 0.000463
|
O=C(CCCCCCC(=O)Nc1ccccc1)NO
| 0.000096
|
CCCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O
| 0.082193
|
CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCc1ccccc1-2
| 0.008622
|
COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O)cc2)cc1
| 0.029061
|
Cc1nc(-n2cccc2)sc1C(=O)Nc1cccc(-c2cn3ccsc3n2)c1
| 0.002728
|
O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1Br
| 0.000552
|
Nc1nnc(S(N)(=O)=O)s1
| 0.001716
|
COc1ccc(CC2=C(c3ccccc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
| 0.001864
|
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
| 0.028822
|
O=C(Cc1cccc(F)c1F)Nc1cccc(Br)n1
| 0.001976
|
CC(C)(C)c1cc(-c2nnc(N)s2)cc(C(C)(C)C)c1O
| 0.010689
|
O=C1CCCN1CC#CCN1CCCC1
| 0.032233
|
CCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
| 0.000918
|
COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c(OC)c1
| 0.000532
|
CC[C@@H](C)NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
| 0.00882
|
O=C(O)CC/C=C(\NC(=O)C1CC1)C(=O)O
| 0.002596
|
CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
| 0.006441
|
CC(C)[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
| 0.011403
|
Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccc(N)cc4)cn(C4CC4)c3c2F)cc(C)n1
| 0.026019
|
C/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccn1
| 0.005285
|
CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1
| 0.00086
|
Nc1n[nH]c(NS(=O)(=O)c2ccccc2)n1
| 0.000831
|
CCS(=O)(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1
| 0.145976
|
COC(=O)Nc1ccc(C2CC3CCC2N3)cn1
| 0.007931
|
O=C(O)C(CC#CCN1CCCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
| 0.131805
|
CSCC[C@H](NC(=O)NC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| 0.005883
|
CCOc1cc(OCC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O
| 0.001889
|
O=C(NCCOc1ccc2c(c1)OCO2)c1cc(C2CC2)on1
| 0.003104
|
O=C(c1c(-c2ccccc2)nc2sc3c(n12)CCCC3)C(F)(F)F
| 0.002055
|
CCN1CCN(S(=O)(=O)c2cc(-c3csc(C)n3)ccc2C)CC1
| 0.002161
|
CCCN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O
| 0.004905
|
C#CCN(Cc1cc(Br)cc(OC)c1O)[C@@H]1CCS(=O)(=O)C1
| 0.058689
|
COc1ccc(Br)cc1/C=C/C(=O)N1CCN(C(=O)c2ccccc2)CC1
| 0.000741
|
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