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Amanda Davis
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[1aa732]: / tests / test_sets / molnet / tox21.csv

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# NR-AR NR-AR-LBD NR-AhR NR-Aromatase NR-ER NR-ER-LBD NR-PPAR-gamma SR-ARE SR-ATAD5 SR-HSE SR-MMP SR-p53 mol_id smiles
1 0 0 1 0 0 1 0 0 0 0 TOX3021 CCOc1ccc2nc(S(N)(=O)=O)sc2c1
2 0 0 0 0 0 0 0 0 0 0 TOX3020 CCN1C(=O)NC(c2ccccc2)C1=O
3 0 0 TOX3024 CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
4 0 0 0 0 0 0 0 0 0 0 TOX3027 CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
5 0 0 0 0 0 0 0 0 0 0 0 0 TOX20800 CC(O)(P(=O)(O)O)P(=O)(O)O
6 0 0 0 0 0 0 0 0 0 0 0 TOX5110 CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C
7 0 0 0 0 0 0 0 0 0 0 0 0 TOX6619 O=S(=O)(Cl)c1ccccc1
8 0 0 1 1 0 1 0 1 TOX25232 O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
9 0 0 0 0 0 0 0 0 0 0 0 TOX22514 OC[C@H](O)[C@@H](O)[C@H](O)CO
10 0 0 TOX22517 CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2]
11 0 0 0 0 0 0 0 0 TOX25236 NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
12 0 0 0 0 0 0 0 0 0 0 TOX25238 O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
13 0 0 0 0 0 0 0 0 0 0 0 0 TOX6612 CC(C)COC(=O)C(C)C
14 0 0 0 0 0 0 0 0 0 0 0 0 TOX6615 C=C(C)C(=O)OCCOC(=O)C(=C)C
15 0 0 0 0 0 1 0 0 0 TOX15748 Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2
16 0 0 0 0 0 0 1 0 0 0 0 0 TOX14833 O=C([O-])Cc1cccc2ccccc12
17 0 0 0 0 0 TOX26529 CCCCCCCCCCOCC(O)CN
18 0 0 0 0 0 0 0 0 0 TOX26524 CCN(CC)C(=O)c1cccnc1
19 0 0 0 0 0 0 0 0 TOX26525 COc1cc(O)cc(O)c1
20 0 0 TOX26526 CCOC(=O)c1cccnc1
21 0 0 0 1 1 0 0 0 0 TOX26521 CCOc1ccc(S(=O)(=O)O)c2cccnc12
22 0 0 0 0 0 0 0 0 0 0 0 TOX26523 O=C(O)[C@H](O)c1ccccc1
23 0 0 1 1 0 1 1 0 0 TOX4460 Nc1ccc(/N=N/c2ccccc2)cc1
24 0 0 1 0 0 0 0 TOX22631 CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
25 0 0 0 0 0 0 0 0 0 0 0 TOX22632 CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2
26 0 0 0 0 0 0 0 0 0 TOX22633 CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
27 0 0 0 0 0 0 0 0 0 0 0 0 TOX1883 C#CCO
28 0 0 0 0 0 0 0 0 0 0 0 TOX4463 Nc1ccccc1S(=O)(=O)O
29 0 0 0 0 0 0 0 0 0 0 0 0 TOX1885 CC(O)CC(C)(C)O
30 0 0 0 0 0 0 0 0 0 0 0 0 TOX1886 CC(C)(C)CC(C)(C)N
31 0 0 0 0 0 0 0 0 0 0 0 0 TOX1889 CC(=O)CC(C)C
32 0 0 0 0 0 0 0 0 0 0 0 0 TOX1888 CCCC(C)=O
33 0 0 1 0 0 0 0 0 0 0 0 0 TOX4465 Nc1nc2ccccc2[nH]1
34 0 1 0 1 0 0 1 1 TOX1106 Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
35 0 0 0 0 0 0 0 0 0 0 0 0 TOX161 c1ccc(-c2ccccc2)cc1
36 0 0 1 0 0 0 0 0 0 0 TOX22180 CNC(=O)Nc1ccc(Cl)c(Cl)c1
37 0 0 0 0 0 0 0 0 0 0 TOX22181 CC(=O)Nc1ccc(C)c(Cl)c1
38 0 0 0 0 0 0 0 0 0 1 0 0 TOX22187 CCCCNC(=S)NCCCC
39 0 0 0 0 0 0 0 0 0 0 0 0 TOX22188 CCCCNC(=O)NCCCC
40 0 0 0 0 0 0 0 0 0 0 0 0 TOX22189 CC(C)N(c1ccccc1)C(C)C
41 0 0 0 0 0 0 0 0 0 0 0 0 TOX7876 CCc1cccc(C)c1
42 0 0 0 0 0 0 0 0 0 0 0 TOX7877 CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1
43 0 0 0 0 0 0 0 0 1 0 0 TOX7875 CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
44 0 0 0 0 0 0 0 1 0 0 0 0 TOX7870 CCCCCCCCCCC=CC1CC(=O)OC1=O
45 0 0 0 0 0 0 1 TOX4110 CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
46 0 0 0 0 0 0 0 0 0 0 0 0 TOX4112 CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
47 0 0 0 1 0 0 0 0 0 0 0 TOX4113 CCOP(=S)(CC)Sc1ccccc1
48 0 0 0 0 0 0 0 0 0 0 0 0 TOX27698 CC/C=C\CCCCO
49 0 1 1 0 0 1 1 0 1 0 TOX27695 Nc1ccccc1C(=O)Oc1ccc2ccccc2c1
50 0 0 1 0 0 0 0 0 0 0 0 TOX24280 C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
51 0 0 0 0 0 0 0 0 0 0 0 0 TOX10138 CC(=O)CCC(C)=O
52 0 0 0 0 0 0 0 0 0 0 0 0 TOX21464 N#CCCNCCC#N
53 0 0 0 0 0 0 0 0 0 0 TOX21728 CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1
54 0 0 0 0 0 0 1 0 0 0 TOX21721 O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1
55 0 0 0 0 0 1 0 0 0 TOX21726 O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1
56 0 0 0 0 0 0 0 0 0 TOX24000 CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
57 0 0 0 0 0 0 0 0 TOX24002 COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
58 0 0 0 0 0 0 0 0 0 0 0 0 TOX27071 Cc1ccccc1CCO
59 0 0 0 0 0 0 0 0 0 0 0 0 TOX27070 Cc1nc(C)c(C)nc1C
60 0 0 0 0 0 0 0 0 0 0 0 0 TOX27072 CC1=CC(O)CC(C)(C)C1
61 0 0 0 0 0 0 0 0 0 0 0 0 TOX27075 Cc1cnc(C)c(C)n1
62 0 0 0 0 0 0 0 0 0 0 0 TOX27074 CC(C)COC(=O)c1ccccc1
63 0 0 0 0 0 0 0 0 0 0 0 TOX27078 C=C(C)[C@@H]1CC=C(C)CC1
64 0 0 0 0 0 0 0 0 0 0 0 0 TOX19719 O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]
65 0 0 1 0 0 0 1 0 0 1 TOX957 Nc1ccc(N)c([N+](=O)[O-])c1
66 0 0 1 0 0 0 0 0 0 0 TOX24915 CC1COc2ccccc2N1
67 0 0 0 0 0 0 0 0 0 0 0 TOX24914 O=C(O)c1cc(Cl)cc(Cl)c1O
68 0 0 0 TOX24913 CCCCCCCCCCCC(=O)NCCCN(C)C
69 0 0 0 0 0 0 0 0 0 0 0 0 TOX24911 CC(C)CCCCCOC(=O)CCS
70 0 0 0 0 0 0 0 0 0 0 0 0 TOX956 O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
71 0 0 0 0 0 0 0 0 0 0 0 1 TOX24919 CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
72 0 0 1 0 0 0 0 0 0 0 0 TOX24918 C=CCOc1c(Br)cc(Br)cc1Br
73 0 0 0 0 0 0 0 0 0 0 0 TOX9739 F[B-](F)(F)F.[H+]
74 0 0 0 0 0 0 0 0 0 0 0 0 TOX9733 CC(C)[C@H]1CC[C@H](C)C[C@@H]1O
75 0 0 1 1 0 0 1 0 0 0 TOX6050 C(=C/c1ccccc1)\c1ccccc1
76 0 0 0 0 0 0 0 0 TOX5649 Cc1ccc2c(ccc3ccccc32)c1
77 0 0 0 0 0 0 0 0 0 0 0 0 TOX2968 Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
78 0 0 0 0 1 1 0 0 0 0 1 TOX2967 C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
79 0 0 1 0 0 1 0 0 TOX2614 CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
80 0 0 0 0 0 0 0 0 0 0 0 0 TOX2617 COC(=O)C1=CCCN(C)C1
81 0 0 TOX2611 COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
82 0 0 0 0 0 0 0 0 0 0 0 0 TOX5642 Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
83 0 0 0 0 0 0 0 0 0 0 0 0 TOX5641 Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
84 0 0 0 0 0 0 0 0 0 0 TOX2612 CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C
85 0 0 0 0 0 0 0 0 0 0 0 0 TOX27158 CCCCCC(C)O
86 0 0 0 0 0 0 0 0 0 0 0 TOX1708 O=C([O-])c1ccccc1O
87 0 0 0 0 0 0 0 0 0 0 0 0 TOX1709 NC(=O)c1ccccc1
88 0 0 TOX25756 CCN1CCc2nc(N)oc2CC1
89 0 0 0 0 0 0 0 TOX25757 CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
90 0 0 0 0 0 0 0 0 0 0 0 0 TOX9559 O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO
91 0 0 0 0 0 0 0 0 0 TOX25755 O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
92 0 0 0 0 0 0 0 0 0 0 TOX25752 OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
93 0 0 0 0 0 0 0 0 0 0 0 0 TOX25753 CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1
94 0 0 0 1 0 0 0 0 TOX25750 CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
95 0 0 1 0 1 1 0 1 0 1 0 TOX958 Nc1ccc([N+](=O)[O-])cc1N
96 0 0 0 0 0 0 0 0 0 0 0 0 TOX14836 [I-].[K+]
97 0 0 0 0 0 0 0 0 0 0 0 0 TOX4786 O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
98 0 1 0 0 1 0 0 1 0 TOX18317 Oc1nc(Cl)c(Cl)cc1Cl
99 0 0 0 0 0 0 0 1 0 0 0 0 TOX5391 C/C=C/C=C/C=O
100 1 0 0 1 0 0 0 TOX4781 O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl