Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Drug 6938
|
OCC1OC(n2cnc3c(S)ncnc32)C(O)C1O
| 1
|
Drug 6939
|
NC(Cc1ccc(O)c(O)c1)C(=O)O
| 1
|
Drug 6940
|
CC(=O)NC(CS)C(=O)O
| 1
|
Drug 6942
|
CCCN(C(N)=NN=O)[N+](=O)[O-]
| 1
|
Drug 6944
|
CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C12CO2
| 1
|
Drug 6945
|
COc1cccc2c(O)c3c(O)c4c(c(O)c3c(O)c12)C(=O)CC(O)(C(C)=O)C4
| 1
|
Drug 6946
|
COc1ccc(O)c2c(=O)c3c(OC)cc4c(c3oc12)C1C=COC1O4
| 1
|
Drug 6947
|
O=C1COP(=O)(N(CCCl)CCCl)OC1
| 1
|
Drug 6948
|
CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O
| 1
|
Drug 6950
|
O=C(NCCCl)Nc1ccc([N+](=O)[O-])s1
| 1
|
Drug 6951
|
OCC1OC(n2cnc3c(NO)ncnc32)C(O)C1O
| 1
|
Drug 6952
|
C=C1CC(=CC)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23
| 1
|
Drug 6953
|
CC1=CC2c3cccc4[nH]cc(c34)CC2N(C)C1
| 1
|
Drug 6954
|
Nc1ccc2c(c1)Cn1c-2nc2ccccc2c1=O
| 1
|
Drug 6955
|
O=C(c1ccccc1)C1OC1c1ccccc1
| 1
|
Drug 6956
|
NC(=O)CC1CO1
| 1
|
Drug 6958
|
C=C(C)C(=O)N[N+](C)(C)CC(C)O
| 0
|
Drug 6959
|
OCC(O)c1oc(O)c(O)c1O
| 0
|
Drug 6962
|
CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
| 0
|
Drug 6963
|
CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O
| 0
|
Drug 6964
|
NC1=NCNc2c1ncn2C1OC(CO)C(O)C1=O
| 0
|
Drug 6966
|
CC(NC(=O)Cc1cnc(C)nc1N)=C(CCOC(=O)c1ccccc1)SC(=O)c1ccccc1
| 0
|
Drug 6967
|
CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
| 0
|
Drug 6968
|
NC1CCC(CC2CCC(N)CC2)CC1
| 0
|
Drug 6969
|
O=C1C(=O)C(c2ccccc2)Oc2cc(O)cc(O)c21
| 0
|
Drug 6970
|
CCCCCCCCCCC1CO1
| 0
|
Drug 6971
|
CNP1(NC)=NP(NC)(NC)=NP(NC)(NC)=N1
| 0
|
Drug 6972
|
NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
| 0
|
Drug 6973
|
O=C(O)c1cc2ccccc2cc1O
| 0
|
Drug 6974
|
CCCCC(CC)CNCC(CC)CCCC
| 0
|
Drug 6975
|
CCC(C)N
| 0
|
Drug 6976
|
CCC(CO)=[N+]([O-])O
| 0
|
Drug 6978
|
O=Cc1c2ccccc2cc2ccccc12
| 0
|
Drug 6979
|
CCC(C)=[N+]([O-])O
| 0
|
Drug 6980
|
CC1CCC(C(C)C)CC1
| 0
|
Drug 6982
|
C=CC(Cl)CCl
| 0
|
Drug 6983
|
O=C(O)C(O)C(O)C(=O)O
| 0
|
Drug 6984
|
C=CS(C)(=O)=O
| 0
|
Drug 6985
|
Brc1ccccc1-c1ccccc1
| 0
|
Drug 6986
|
O=C1NC(=O)C2CC=CCC12
| 0
|
Drug 6987
|
CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1
| 0
|
Drug 6988
|
CC(C)=CCC1C(=O)C(=O)c2ccccc2C1=O
| 0
|
Drug 6989
|
OC[P+](CO)(CO)CO
| 0
|
Drug 6990
|
CCCCCCCCCCCCCCCCC1CO1
| 0
|
Drug 6991
|
CC12CC(C=O)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O
| 0
|
Drug 6992
|
CC=[N+]([O-])O
| 0
|
Drug 6993
|
CCCC(C)(COC(N)=O)COC(=O)NC(C)C
| 0
|
Drug 6994
|
COc1ccc2cccc3c2c1C(=O)N(C)C3=O
| 0
|
Drug 6996
|
CC(=O)C1C(=O)C=C(C)OC1=O
| 0
|
Drug 6997
|
CCOP(O)(=NC(C)C)Oc1ccc(SC)c(C)c1
| 0
|
Drug 6998
|
CC12CCC(=O)CC1=C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1
| 0
|
Drug 7001
|
CN(C)c1ccc(N=Nc2cccnc2)cc1
| 0
|
Drug 7002
|
CC12C=CC3=C4CCC(=O)CC4=CCC3C1CCC2O
| 0
|
Drug 7004
|
CNC(CC(=O)O)C(=O)N(C(C(N)=O)c1ccc(O)cc1)C1C(=O)N2C1SC(C)(C)C2C(=O)O
| 0
|
Drug 7005
|
O=[N+]([O-])OC1COC2C(O)COC12
| 0
|
Drug 7007
|
O=C1C(=O)c2c(ccc3ccccc23)-c2ccccc21
| 0
|
Drug 7008
|
CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
| 0
|
Drug 7009
|
CCCCC(C=O)CC
| 0
|
Drug 7011
|
CC(C)NCC(O)COc1cccc2ccccc12
| 0
|
Drug 7012
|
C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
| 0
|
Drug 7013
|
NC1CCC(N)CC1
| 0
|
Drug 7014
|
O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
| 0
|
Drug 7015
|
CCCCCCCCC1CO1
| 0
|
Drug 7016
|
CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1
| 0
|
Drug 7017
|
CN1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O
| 0
|
Drug 7020
|
[O-][N+](O)=C=Cc1ccco1
| 0
|
Drug 7021
|
CCC(C(C)O)=[N+]([O-])O
| 0
|
Drug 7022
|
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC
| 0
|
Drug 7023
|
CC1(N)CCC(C(C)(C)N)CC1
| 0
|
Drug 7024
|
O=C(O)C1CSCN1
| 0
|
Drug 7026
|
CC(=O)Oc1ccc2c(CBr)cc(=O)oc2c1
| 0
|
Drug 7029
|
C=[N+]([O-])O
| 0
|
Drug 7031
|
CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1
| 0
|
Drug 7032
|
CCCCC(CC)COC(=O)c1ccccc1C(=O)O
| 0
|
Drug 7033
|
Cc1cnc(C)c(C)n1
| 0
|
Drug 7034
|
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
| 0
|
Drug 7036
|
CN(C)c1ccc(C2CC3(C)C(CCC3(O)CCCO)C3CC=C4CC(=O)CCC4=C23)cc1
| 0
|
Drug 7037
|
NC(=O)CN1CC(O)CC1=O
| 0
|
Drug 7040
|
COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
| 0
|
Drug 7041
|
C=C1C(=O)OC2C1CCC(C)C1=CCC(=O)C12C
| 0
|
Drug 7043
|
CC1OCCc2cc3c(cc21)C(C)(C)C(C)C3(C)C
| 0
|
Drug 7044
|
Nc1ccc(N)c(S(=O)(=O)O)c1
| 0
|
Drug 7045
|
Nc1ccc(Cl)c(Cl)c1
| 0
|
Drug 7046
|
CCCC(O)C(CC)CO
| 0
|
Drug 7047
|
N=C1NC(=O)N(C2CC(O)C(CO)O2)CC1=O
| 0
|
Drug 7048
|
COP(=S)(OC)SCC(=O)NCC=O
| 0
|
Drug 7049
|
CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
| 0
|
Drug 7050
|
CCCCCCCCCC=CCC1CC(=O)OC1=O
| 0
|
Drug 7051
|
C[N+]1([O-])CCCC1c1cccnc1
| 0
|
Drug 7052
|
Cc1cc2c(c3ccc4ccccc4c13)C1OC1C(O)C2O
| 0
|
Drug 7053
|
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
| 0
|
Drug 7054
|
ClNc1nc(NCl)nc(NCl)n1
| 0
|
Drug 7055
|
CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1
| 0
|
Drug 7057
|
COc1cc(C2Oc3cc(O)cc(O)c3C(=O)C2=O)ccc1O
| 0
|
Drug 7058
|
CC(O)CCC(=O)c1ccoc1
| 0
|
Drug 7059
|
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
| 0
|
Drug 7060
|
CCCCC(CC)COCCCN
| 0
|
Drug 7062
|
NCC1CCC(C(=O)c2ccc(CCC(=O)O)cc2)CC1
| 0
|
Drug 7064
|
CC=C1CC2C=CC1C2
| 0
|
Drug 7066
|
CCC(C)Nc1ccc(NC(C)CC)cc1
| 0
|
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