Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Drug 0
|
*C(=O)[C@H](CCCCNC(=O)OCCOC)NC(=O)OCCOC
| 0
|
Drug 1
|
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
| 0
|
Drug 2
|
O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]
| 0
|
Drug 3
|
[H]/[NH+]=C(\N)C1=CC(=O)/C(=C\C=c2ccc(=C(N)[NH3+])cc2)C=C1
| 0
|
Drug 4
|
[H]/[NH+]=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=[NH+]/[H])cc2)cc1
| 0
|
Drug 5
|
O=[N+]([O-])[O-]
| 0
|
Drug 8
|
O=[99Tc](=O)(=O)[O-]
| 0
|
Drug 9
|
O=P([O-])([O-])F
| 0
|
Drug 10
|
O=S(=O)([O-])[O-]
| 0
|
Drug 11
|
O=S([O-])([O-])=S
| 0
|
Drug 12
|
[Se]
| 1
|
Drug 13
|
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
| 0
|
Drug 14
|
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
| 1
|
Drug 15
|
CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
| 1
|
Drug 17
|
C#CC[NH2+][C@@H]1CCc2ccccc21
| 0
|
Drug 18
|
C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1
| 0
|
Drug 19
|
C#N
| 0
|
Drug 20
|
N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O
| 0
|
Drug 22
|
[NH3+][C@@H](CS)C(=O)[O-]
| 0
|
Drug 23
|
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
| 0
|
Drug 25
|
OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O
| 0
|
Drug 26
|
OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
| 0
|
Drug 27
|
O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
| 0
|
Drug 28
|
O=C[C@H](O)[C@@H](O)[C@H](O)CO
| 0
|
Drug 29
|
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
| 0
|
Drug 34
|
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
| 0
|
Drug 35
|
O=C([O-])C(O)C(O)C(=O)[O-]
| 0
|
Drug 36
|
O=C([O-])C(S)C(S)C(=O)[O-]
| 0
|
Drug 37
|
O=P([O-])([O-])OCC(Cl)(Cl)Cl
| 0
|
Drug 38
|
[NH3+]C(CO)(CO)CO
| 0
|
Drug 39
|
OCC(O)CO
| 0
|
Drug 40
|
O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
| 0
|
Drug 41
|
OCC(S)CS
| 0
|
Drug 42
|
FC(F)(F)C(F)(F)C(F)(F)F
| 0
|
Drug 43
|
FC(F)(F)C(Cl)Br
| 0
|
Drug 46
|
FC(F)=C(F)F
| 0
|
Drug 47
|
[NH3+]CC(=O)[O-]
| 0
|
Drug 48
|
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
| 0
|
Drug 51
|
NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]
| 0
|
Drug 53
|
[NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]
| 0
|
Drug 54
|
[NH3+]CCC[NH2+]CCSP(=O)([O-])[O-]
| 0
|
Drug 55
|
[NH3+]CCCC([NH3+])(C(=O)[O-])C(F)F
| 0
|
Drug 56
|
[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]
| 0
|
Drug 61
|
[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
| 0
|
Drug 63
|
O=C([O-])CCCCCCCC(=O)[O-]
| 0
|
Drug 65
|
O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]
| 0
|
Drug 67
|
O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I
| 0
|
Drug 69
|
[NH3+]CCS
| 0
|
Drug 70
|
O=C([O-])[O-]
| 0
|
Drug 72
|
NC(N)=O
| 0
|
Drug 73
|
NC(=O)NO
| 0
|
Drug 74
|
FCOC(C(F)(F)F)C(F)(F)F
| 0
|
Drug 75
|
C/[NH+]=C1/CN([O-])C(c2ccccc2)=c2cc(Cl)ccc2=N1
| 0
|
Drug 76
|
C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1
| 0
|
Drug 78
|
C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
| 0
|
Drug 80
|
O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12
| 0
|
Drug 81
|
[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O
| 0
|
Drug 83
|
OCC[NH+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
| 0
|
Drug 84
|
Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
| 1
|
Drug 86
|
NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)[NH+]=C(N)N2)NC1=O
| 0
|
Drug 87
|
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]([NH3+])C12CC3CC(CC(O)(C3)C1)C2
| 0
|
Drug 88
|
O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
| 0
|
Drug 89
|
[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O
| 0
|
Drug 90
|
[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
| 0
|
Drug 91
|
[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O
| 0
|
Drug 92
|
O=S(=O)([O-])O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-]
| 0
|
Drug 93
|
O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12
| 0
|
Drug 94
|
O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
| 0
|
Drug 95
|
[NH3+][C@@H]1CONC1=O
| 0
|
Drug 96
|
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 0
|
Drug 97
|
O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
| 0
|
Drug 98
|
Nc1nc(=S)c2[nH]cnc2[nH]1
| 0
|
Drug 99
|
S=c1nc[nH]c2nc[nH]c12
| 0
|
Drug 104
|
Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
| 0
|
Drug 105
|
O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I
| 0
|
Drug 106
|
O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I
| 0
|
Drug 107
|
Clc1cc(Cl)c(OCC#CI)cc1Cl
| 0
|
Drug 109
|
Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F
| 0
|
Drug 110
|
O=c1[nH]cc(F)c(=O)[nH]1
| 0
|
Drug 111
|
O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1
| 0
|
Drug 113
|
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
| 0
|
Drug 115
|
O=c1[nH]cc(F)c(=O)[nH]1
| 1
|
Drug 117
|
[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]
| 0
|
Drug 118
|
[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]
| 0
|
Drug 120
|
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
| 0
|
Drug 121
|
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
| 0
|
Drug 122
|
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2]
| 1
|
Drug 123
|
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
| 1
|
Drug 126
|
ClCC1CO1
| 0
|
Drug 127
|
Oc1ncnc2[nH]ncc12
| 0
|
Drug 130
|
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
| 0
|
Drug 131
|
NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
| 0
|
Drug 132
|
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
| 0
|
Drug 133
|
O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O
| 0
|
Drug 134
|
[NH3+]C12CC3CC(CC(C3)C1)C2
| 0
|
Drug 135
|
C1=C/C(=C2\N=c3cnc4c(c3=N2)COCC4)NO1
| 0
|
Drug 137
|
Nc1cc[nH+]cc1
| 0
|
Drug 138
|
[NH3+]CCc1cc[nH]n1
| 0
|
Drug 139
|
Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1
| 0
|
Drug 140
|
NC(N)=[NH+]C(=O)Cc1c(Cl)cccc1Cl
| 0
|
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