Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Drug 740
|
OC1C=Cc2c(ccc3cc4c(cc23)C(O)C(O)c2ccccc2-4)C1O
| 0
|
Drug 741
|
CC1(C)CC(C(N)=O)C(C)(C)N1O
| 0
|
Drug 745
|
c1cc2ccc3cccc4ncc(c1)c2c34
| 1
|
Drug 750
|
Cc1c2ccccc2c(COS(=O)(=O)O)c2ccccc12
| 1
|
Drug 753
|
CCCCCCCCCCCCCCCCCCO
| 0
|
Drug 754
|
COc1ccc(-c2oc3ccccc3c(=O)c2N)cc1N
| 1
|
Drug 757
|
O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
| 0
|
Drug 758
|
Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
| 1
|
Drug 759
|
CS(=O)(=O)c1ccc(O)c(N)c1
| 0
|
Drug 760
|
CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
| 0
|
Drug 761
|
COc1ccc([C@H]2O[C@@H]2C(=O)c2ccccc2)cc1
| 1
|
Drug 762
|
O=[N+]([O-])c1ccccc1C(F)(F)F
| 0
|
Drug 766
|
C#CCOCCN1C=CN(C)C1/C=N/O
| 0
|
Drug 767
|
CC(=O)OCc1c2cccc3ccc4cc5cccc6ccc1c(c65)c4c32
| 1
|
Drug 768
|
CC(=O)N/N=C/C1=CN(O)c2ccccc2N1O
| 1
|
Drug 769
|
O=NN1C[C@@H](Cl)[C@H](Cl)C1
| 1
|
Drug 770
|
Nc1cccc2c(N)cccc12
| 1
|
Drug 771
|
NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
| 1
|
Drug 772
|
Cc1ccccc1N=O
| 1
|
Drug 773
|
Oc1cccc(/C=N/c2snc3ccccc23)c1
| 1
|
Drug 774
|
Cc1ccc(-c2nc3ccccc3o2)cc1
| 0
|
Drug 775
|
CNc1ccc2ncccc2c1N
| 0
|
Drug 776
|
O=[N+]([O-])c1ccc(NO)cc1
| 1
|
Drug 777
|
CC(=O)Nc1ccc(N)cc1
| 1
|
Drug 779
|
CCCCOC[C@H]1CO1
| 1
|
Drug 780
|
CCN(C(=O)N(CC)c1ccccc1)c1ccccc1
| 0
|
Drug 782
|
CC1CC2(C)C(CCC3C4CCC(O)C4(C)CCC32)CC1=O
| 0
|
Drug 783
|
CC[C@@H](C)N
| 0
|
Drug 784
|
CCC(CC)c1cccc(OC(=O)N(C)N=O)c1
| 1
|
Drug 785
|
CC(=O)c1cc(Cc2ccc(N)c(C(C)=O)c2)ccc1N
| 1
|
Drug 787
|
CCCCN(CCC)N=O
| 1
|
Drug 788
|
Cn1ccnc1N=O
| 1
|
Drug 790
|
COc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
| 1
|
Drug 791
|
CCN(CC)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C#N)cc1
| 1
|
Drug 792
|
CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O
| 1
|
Drug 793
|
Cc1cc(=O)oc2cc(N)ccc12
| 0
|
Drug 794
|
CC(=O)N(O)c1ccc2ccc3cccc4ccc1c2c34
| 1
|
Drug 795
|
CC1SCC(C(=O)NC(Cc2c[nH]cn2)C(=O)N2CCCC2C(N)=O)NC1=O
| 0
|
Drug 796
|
CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1
| 1
|
Drug 797
|
N=C(N)N=C(N)NCCc1ccccc1
| 0
|
Drug 801
|
Cc1ccc(C)c2c1c1ccccc1n2C
| 1
|
Drug 802
|
c1ccc(-c2ccc([C@@H]3CO3)cc2)cc1
| 1
|
Drug 803
|
CC1=C(C)C(=O)C(C)=C(C)C1=O
| 0
|
Drug 804
|
Cc1ccc(C)cc1
| 0
|
Drug 806
|
ClCc1c2ccccc2cc2c1ccc1ccccc12
| 1
|
Drug 807
|
COc1cc(C(C)=O)ccc1O
| 0
|
Drug 808
|
Cc1ccc(C)c(O)c1
| 0
|
Drug 809
|
Cc1c2ccccc2c(CCl)c2ccc3ccccc3c12
| 1
|
Drug 810
|
CCc1cc(-c2ccccc2)cc(CC)c1N
| 0
|
Drug 813
|
CCCO
| 0
|
Drug 815
|
Nc1cccc([N+](=O)[O-])c1
| 1
|
Drug 817
|
COc1cc(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CCC3(C)C5CCC4C2(C)C)ccc1O
| 0
|
Drug 818
|
CC(=O)OC1Cc2c(C)ccc3cc4c(ccc5ccccc54)c1c23
| 1
|
Drug 819
|
CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2ncnc1-2
| 0
|
Drug 820
|
CCCCCCCCCCCCCC[C@H]1CO1
| 0
|
Drug 821
|
O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
| 1
|
Drug 823
|
O=NN1CC[C@H](Br)[C@@H](Br)C1
| 1
|
Drug 826
|
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c1C2=O
| 1
|
Drug 827
|
ClC(Cl)Cl
| 0
|
Drug 829
|
CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
| 0
|
Drug 830
|
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
| 0
|
Drug 831
|
O=NN1CCOC(O)C1
| 1
|
Drug 832
|
O=C1CCC(=O)N1c1ccc(Cl)cc1
| 0
|
Drug 834
|
O=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c1cccc2[N+](=O)[O-]
| 1
|
Drug 835
|
C#CC(OC(=O)NC1CCCCC1)(c1ccccc1)c1ccccc1
| 1
|
Drug 836
|
ClCc1c2ccccc2c(CCl)c2ccccc12
| 1
|
Drug 837
|
C[C@H]1CN(N=O)C[C@@H](C)N1N=O
| 1
|
Drug 839
|
OC1COC(NCCc2c[nH]c3ccccc23)C(O)C1O
| 1
|
Drug 840
|
O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O
| 0
|
Drug 841
|
Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C
| 0
|
Drug 843
|
O=NN(c1ccc([N+](=O)[O-])cc1)[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O
| 1
|
Drug 844
|
Nc1c(O)cccc1C(=O)CC(N)C(=O)O
| 0
|
Drug 845
|
O=NN1CC[C@@H](O)C1
| 1
|
Drug 847
|
CC(=O)C1=C(O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O
| 1
|
Drug 848
|
O=[N+]([O-])C1=Cc2c3c1cccc3cc1ccc3ccccc3c21
| 1
|
Drug 849
|
c1cc2ccc3nc4ccccc4c4ccc(c1)c2c34
| 1
|
Drug 850
|
CC(=O)OCC[C@@H](C=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
| 1
|
Drug 853
|
CC(C)=CCC[C@@](C)(O)[C@H]1CCC=CC1=O
| 1
|
Drug 855
|
CCOc1ccc2nc(N)sc2c1
| 1
|
Drug 856
|
Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c(O)c1C2=O
| 1
|
Drug 857
|
COc1c(Cl)ccc(Cl)c1C(=O)O
| 0
|
Drug 859
|
OCc1c2ccccc2cc2ccccc12
| 1
|
Drug 860
|
CS(=O)(=O)O
| 0
|
Drug 861
|
CCCCCNCCCCC
| 0
|
Drug 862
|
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 0
|
Drug 863
|
Nc1ccc2nc3ccccc3c(N)c2c1
| 1
|
Drug 864
|
[O-][Cl+3]([O-])([O-])[O-]
| 0
|
Drug 867
|
COc1ccc(CN2C3c4ccccc4-c4ccccc4C32)cc1
| 1
|
Drug 868
|
C[C@@H](N)[C@@H](O)c1ccccc1
| 0
|
Drug 869
|
CC(C)=CCCC(C)CC=O
| 0
|
Drug 870
|
Cn1cc2ccc([N+](=O)[O-])cc2n1
| 1
|
Drug 871
|
O=C(c1ccc(F)cc1)[C@H]1O[C@@H]1c1ccccc1
| 1
|
Drug 872
|
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
| 0
|
Drug 873
|
C[C@H]1CCCC(=O)CCC/C=C\c2cc(O)cc(O)c2C(=O)O1
| 0
|
Drug 874
|
O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1
| 0
|
Drug 876
|
O=[N+]([O-])c1cc(Cl)cc(Sc2cc(Cl)cc([N+](=O)[O-])c2O)c1O
| 0
|
Drug 879
|
CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 0
|
Drug 880
|
O=[N+]([O-])c1cc2c(cc3ccc4cccc5ccc2c3c45)o1
| 1
|
Drug 881
|
CCN(CC)N(O)N=O
| 1
|
Drug 882
|
O=Cc1ccc(Cl)c(Cl)c1
| 0
|
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