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Datasets:
HR-machine
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ClinTox

Modalities:
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Formats:
csv
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1K - 10K
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pandas
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xet
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HR-machine commited on
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2f52d7f
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1
+ smiles,FDA_APPROVED,CT_TOX
2
+ c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)NC4CC4,1,0
3
+ c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)NC=[NH+]C[C@H]2O,1,0
4
+ c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N,1,0
5
+ c1cnc2cc3c(cc2n1)[C@@H]4C[C@H]3C[NH2+]C4,1,0
6
+ c1cnc(nc1)N2CC[NH+](CC2)CCCCN3C(=O)CC4(CCCC4)CC3=O,1,0
7
+ C1CN1P(=S)(N2CC2)N3CC3,1,0
8
+ C1CN(CCN1CC2=CC3=C(C=C2)OC(O3)(F)F)C(=O)NC4=C(C=CN=C4)Cl,0,1
9
+ C1CN(CCN1C(=O)CCBr)C(=O)CCBr,1,0
10
+ c1ccnc(c1)[N-]S(=O)(=O)c2ccc(cc2)N,1,0
11
+ c1ccnc(c1)[N-]S(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)[O-])O,1,0
12
+ c1ccnc(c1)[C@H](c2ccc(cc2)Cl)OC3CC[NH+](CC3)CCCC(=O)[O-],1,0
13
+ C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O,0,1
14
+ c1ccn2c(c1)nn(c2=O)CCC[NH+]3CCN(CC3)c4cccc(c4)Cl,1,0
15
+ C1CCN(CC1)C(=O)C2=CC3=NON=C3C=C2,0,1
16
+ c1ccn(c(=S)c1)[O-],1,0
17
+ C1CCCN(CCC1)CC[NH+]=C(N)N,1,0
18
+ c1ccc2c(c1)cnnc2NN,1,0
19
+ c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)C4CCCCC4,1,0
20
+ c1ccc2c(c1)cccc2CC3=[NH+]CCN3,1,0
21
+ c1ccc2c(c1)CCCC2C3=[NH+]CCN3,1,0
22
+ c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N,1,0
23
+ c1ccc2c(c1)Cc3ccccc3N4C2C[NH+]=C4N,1,0
24
+ c1ccc2c(c1)CC(=O)c3ccccc3N2C(=O)N,1,0
25
+ c1ccc2c(c1)CC(N(C2)C(=O)[C@H](CO)NC(=O)[C@H](Cc3cccs3)NC(=O)CNC(=O)C4C[C@H](CN4C(=O)C5CCCN5C(=O)C(CCC[NH+]=C(N)N)NC(=O)[C@@H](CCC[NH+]=C(N)N)[NH3+])O)C(=O)N6[C@H]7CCCC[C@H]7CC6C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-],1,0
26
+ c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)[O-])O)C(=O)[O-],1,0
27
+ c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=O)CCS,1,0
28
+ c1ccc2c(c1)C3=[NH+]CCN3C2(c4ccc(cc4)Cl)O,1,0
29
+ c1ccc2c(c1)C(=O)O[Bi](O2)O,1,0
30
+ c1ccc2c(c1)C(=O)NC2(c3ccc(c(c3)S(=O)(=O)N)Cl)O,1,0
31
+ c1ccc2c(c1)c(ns2)N3CC[NH+](CC3)CCc4cc5c(cc4Cl)NC(=O)C5,1,0
32
+ c1ccc2c(c1)c(ns2)N3CC[NH+](CC3)C[C@@H]4CCCC[C@H]4CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O,1,0
33
+ c1ccc2c(c1)c(no2)CS(=O)(=O)N,1,0
34
+ C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4,0,1
35
+ c1ccc2c(c1)c(c[nH]2)C(=O)OC3C[C@H]4CC5CC(C3)[NH+]4CC5=O,1,0
36
+ c1ccc2c(c1)c(c3c([nH+]2)CCCC3)N,1,0
37
+ c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)[O-])[O-],1,0
38
+ c1ccc2c(c1)c(c(c(n2)C3CC3)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)c4ccc(cc4)F,1,0
39
+ c1ccc2c(c1)C(=[NH+]c3ccccc3S2)N4CC[NH+](CC4)CCOCCO,1,0
40
+ c1ccc2c(c1)[nH]c(=O)n2C3=CC[NH+](CC3)CCCC(=O)c4ccc(cc4)F,1,0
41
+ c1ccc2c(c1)[nH]c(=O)n2C3CC[NH+](CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F,1,0
42
+ C1CCC2(CC1)OCC(O2)C[NH+]=C(N)N,1,0
43
+ c1ccc(cc1)OC(=O)c2ccc(cc2O)N,1,0
44
+ C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)/C=C/C(=O)NO,0,1
45
+ c1ccc(cc1)n2c(ccn2)[N-]S(=O)(=O)c3ccc(cc3)N,1,0
46
+ c1ccc(cc1)CSCC2=NS(=O)(=O)c3cc(c(cc3N2)Cl)S(=O)(=O)N,1,0
47
+ c1ccc(cc1)COC(=O)c2ccccc2,1,0
48
+ c1ccc(cc1)CN2C3C[S+]4CCCC4C3N(C2=O)Cc5ccccc5,1,0
49
+ c1ccc(cc1)CN(CC2=[NH+]CCN2)c3ccccc3,1,0
50
+ c1ccc(cc1)CCCCOCCCCCC[NH2+]CC(c2ccc(c(c2)CO)O)O,1,0
51
+ c1ccc(cc1)CC2Nc3cc(c(cc3S(=O)(=O)N2)S(=O)(=O)N)C(F)(F)F,1,0
52
+ c1ccc(cc1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CC4CC4,1,0
53
+ c1ccc(cc1)c2c(oc(n2)CCC(=O)[O-])c3ccccc3,1,0
54
+ c1ccc(cc1)C2C(=O)[NH+]=C(O2)N,1,0
55
+ c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N,1,0
56
+ c1ccc(cc1)C(=O)OOC(=O)c2ccccc2,1,0
57
+ c1ccc(cc1)C(=O)NC(Cc2ccc(cc2)O)C(=O)Nc3ccc(cc3)C(=O)[O-],1,0
58
+ c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)[O-],1,0
59
+ c1ccc(cc1)C(CCC[NH+]2CCCCC2)(c3ccccc3)O,1,0
60
+ c1ccc(cc1)C(CC[NH+]2CCCCC2)(C3CCCCC3)O,1,0
61
+ c1ccc(cc1)C(CC[NH+]2CCCCC2)(C3CCCC3)O,1,0
62
+ c1ccc(cc1)C(CC[NH+]2CCCCC2)(C3CC4CC3C=C4)O,1,0
63
+ c1ccc(cc1)C(CC[NH+]2CCCC2)(C3CCCCC3)O,1,0
64
+ c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4,1,0
65
+ c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CC4CCC(C3)[N+]45CCCC5)O,1,0
66
+ c1ccc(cc1)C(c2ccccc2)([C@@H]3CC[NH+](C3)CCc4ccc5c(c4)CCO5)C(=O)N,1,0
67
+ c1ccc(cc1)[C@H]2CN3CCSC3=[NH+]2,1,0
68
+ c1ccc(cc1)[C@H]2c3ccccc3CCN2C(=O)O[C@H]4C[NH+]5CCC4CC5,1,0
69
+ c1ccc(cc1)[C@H](C(=O)N[C@H]2[C@H]3CCC(=C(N3C2=O)C(=O)[O-])Cl)[NH3+],1,0
70
+ c1ccc(cc1)/N=N/c2ccc(nc2N)N,1,0
71
+ c1ccc(c(c1)C2=NCC(=S)N(c3c2cc(cc3)Cl)CC(F)(F)F)F,1,0
72
+ c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)[O-])c4ccccc4O)O,1,0
73
+ C1=CC=C(C(=C1)C(=O)NCCC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=NC(=N4)N)N)C(=O)O,0,1
74
+ c1cc2c3c(c1)C(=O)N(C[C@H]3CCC2)[C@@H]4C[NH+]5CCC4CC5,1,0
75
+ c1cc2c(csc2c(c1)Cl)COC(Cn3ccnc3)c4ccc(cc4Cl)Cl,1,0
76
+ c1cc2c(cc1OCCCCc3nnnn3C4CCCCC4)CCC(=O)N2,1,0
77
+ c1cc2c(cc1F)CCC(O2)C(C[NH2+]CC(C3CCc4cc(ccc4O3)F)O)O,1,0
78
+ c1cc2c(cc1Cl)[nH]c(=O)o2,1,0
79
+ c1cc2c(cc1Cl)[C@@](OC(=O)N2)(C#CC3CC3)C(F)(F)F,1,0
80
+ c1cc2c(cc1C#N)c(c[nH]2)CCCC[NH+]3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N,1,0
81
+ c1cc2c(cc1)C(=O)C(=C(C2=O)[C@H]3CC[C@@H](CC3)c4ccc(cc4)Cl)[O-],1,0
82
+ c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3CCCC[NH2+]3)O,1,0
83
+ c1cc2c(c(c1)OCC(COc3cccc4c3c(=O)cc(o4)C(=O)[O-])O)c(=O)cc(o2)C(=O)[O-],1,0
84
+ C1CC2(C1)C(=O)O[Pt]OC2=O,1,0
85
+ c1cc(oc1/C=N/N2CCOC2=O)[N+](=O)[O-],1,0
86
+ c1cc(oc1/C=N/N2CC(=O)NC2=O)[N+](=O)[O-],1,0
87
+ c1cc(oc1)CNc2cc(c(cc2C(=O)[O-])S(=O)(=O)N)Cl,1,0
88
+ C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl,0,1
89
+ c1cc(ccc1NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(cc2)Cl)Cl,1,0
90
+ c1cc(ccc1N2CCOCC2=O)N3C[C@@H](OC3=O)CNC(=O)c4ccc(s4)Cl,1,0
91
+ c1cc(ccc1CSC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl,1,0
92
+ c1cc(ccc1C[NH+]2CCCNCC[NH2+]CCCNCC2)C[NH+]3CCCNCC[NH2+]CCCNCC3,1,0
93
+ c1cc(ccc1c2ccc(o2)/C=N/N3CC(=O)NC3=O)[N+](=O)[O-],1,0
94
+ c1cc(ccc1C2C[NH2+]CCc3c2cc(c(c3Cl)O)O)O,1,0
95
+ c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCC[NH+]5CCCCC5)O,1,0
96
+ c1cc(ccc1C(=O)NCCC(=O)[O-])N/N=C\2/C=CC(=O)C(=C2)C(=O)[O-],1,0
97
+ c1cc(ccc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])NCc2cnc3c(n2)c(=O)nc([nH]3)N,1,0
98
+ c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)Cl)O)F,1,0
99
+ C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3,1,1
100
+ c1cc(ccc1[C@@H]2CC[NH2+]C[C@H]2COc3ccc4c(c3)OCO4)F,1,0
101
+ c1cc(ccc1[C@@H]2[C@H](C(=O)N2c3ccc(cc3)F)CC[C@@H](c4ccc(cc4)F)O)O,1,0
102
+ c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CC[NH+]4CC6CCC6)[C@@H](O2)[C@H](CC5)O)O)O,1,0
103
+ C1CC(C1)(C(=O)O)C(=O)O.N.N.[Pt],0,1
104
+ c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCC[NH2+]2)OCC(F)(F)F,1,0
105
+ c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O,1,0
106
+ c1cc(c(cc1Cl)Cl)CO/N=C(/Cn2ccnc2)\c3ccc(cc3Cl)Cl,1,0
107
+ C1=CC(=C(C=C1Cl)Cl)C(=O)NS(=O)(=O)C2=CC=C(S2)Br,0,1
108
+ c1cc(c(cc1Cl)Cl)C(Cn2ccnc2)OCc3ccsc3Cl,1,0
109
+ c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3CC3)OC(F)F,1,0
110
+ c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=O)[C-]2C(=O)CCCC2=O,1,0
111
+ c1cc(c(cc1[N+](=O)[O-])Cl)NC(=O)c2cc(ccc2O)Cl,1,0
112
+ c1cc(c(cc1/N=N/c2ccc(c(c2)C(=O)[O-])O)C(=O)[O-])O,1,0
113
+ c1cc(c(c2c1nsn2)NC3=[NH+]CCN3)Cl,1,0
114
+ c1cc(c(c2c1nccn2)Br)NC3=[NH+]CCN3,1,0
115
+ c1cc(c(c2c1[NH+]=C3NC(=O)CN3C2)Cl)Cl,1,0
116
+ c1cc(c(c(c1)F)Cn2cc(nn2)C(=O)N)F,1,0
117
+ c1cc(c(c(c1)Cl)SC(CCc2ccc(cc2)Cl)Cn3ccnc3)Cl,1,0
118
+ c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCOc3ccc4c(c3)NC(=O)CC4,1,0
119
+ c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N,1,0
120
+ c1c2=N/C(=C/3\C=CON3)/N=c2c4c(n1)CCOC4,1,0
121
+ c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C3CC4CC3C=C4,1,0
122
+ c1c2c(c(c(c1F)N3CCCC[C@H](C3)[NH3+])Cl)n(cc(c2=O)C(=O)[O-])C4CC4,1,0
123
+ c1c2c([nH]n1)ncnc2O,1,0
124
+ c1c(nc(s1)N)/C(=C/CC(=O)[O-])/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-],1,0
125
+ c1c(cc(c(c1O)O)O)C(=O)Oc2cc(cc(c2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)c4cc(c(c(c4)OC(=O)c5cc(c(c(c5)O)O)O)O)O)OC(=O)c6cc(c(c(c6)OC(=O)c7cc(c(c(c7)O)O)O)O)O)OC(=O)c8cc(c(c(c8)OC(=O)c9cc(c(c(c9)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O,1,0
126
+ c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)[NH3+],1,0
127
+ c1c(c(c(c(c1I)NC(=O)CCOCCOCCOCCOCCC(=O)Nc2c(cc(c(c2I)C(=O)[O-])I)I)I)C(=O)[O-])I,1,0
128
+ c1c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(cc(c(c2I)C(=O)[O-])I)I)I)C(=O)[O-])I,1,0
129
+ c1c([nH]cn1)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@@H]3CCC(=O)N3,1,0
130
+ c1c([n+](c(nc1N2CCCCC2)N)[O-])N,1,0
131
+ c1[nH]c(=O)c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO,1,0
132
+ C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)[O-])NC(=O)N2,1,0
133
+ C1[C@H](C(=O)NO1)[NH3+],1,0
134
+ C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])O,1,0
135
+ C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)[O-],1,0
136
+ C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)[NH3+],1,0
137
+ C/C=C\1/C(=O)N[C@H](C(=O)O[C@H]\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C,1,0
138
+ C/C=C(/C(=C/C)/c1ccc(cc1)O)\c2ccc(cc2)O,1,0
139
+ C/[NH+]=C\1/CN(C(=c2cc(ccc2=N1)Cl)c3ccccc3)[O-],1,0
140
+ C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O,1,0
141
+ C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O,1,0
142
+ C([C@@H]([C@@H]1C(=C(C(=O)O1)O)[O-])O)O,1,0
143
+ C#CCC(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],1,0
144
+ C#CC[NH2+][C@@H]1CCc2c1cccc2,1,0
145
+ [H]/[NH+]=C(\N)/c1ccc(cc1)OCCCCCOc2ccc(cc2)/C(=[NH+]/[H])/N,1,0
146
+ [H]/[NH+]=C(/C1=CC(=O)/C(=C\C=c2ccc(=C([NH3+])N)cc2)/C=C1)\N,1,0