Drug_ID int64 | Drug string | Y int64 |
|---|---|---|
1 | COc1cc(N2Cc3ccc(Sc4ccc(F)cc4)nc3C2=O)ccc1OCCN1CCCC1 | 0 |
2 | CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C(N)=O)c4ccc(C(F)(F)F)cc34)C2)CC1 | 0 |
3 | N[C@@H](Cn1c(=O)cnc2ccc(F)cc21)C1CCC(NCc2ccc3c(n2)NC(=O)CO3)CC1 | 0 |
4 | O=C(NC1COc2cccc(-c3ccnc(CO)c3)c2C1)c1ccc(OCC(F)(F)F)nc1 | 0 |
5 | Cc1cc(Nc2cncc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1 | 0 |
6 | C[N+]1CC[N+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 0 |
7 | CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12 | 0 |
10 | N[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F | 0 |
11 | CN(C)Cc1ccccc1-c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1 | 1 |
12 | Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1 | 1 |
13 | COc1cccc(-n2cc3nc(-c4ccccc4C)n(CC4CCCN(C(C)C)C4)c(=O)c3n2)c1 | 0 |
16 | Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(C2CCOCC2)n1C)CC3 | 0 |
18 | COc1ccc(OC2CN(C(=O)NC3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)C2)cc1 | 1 |
20 | O=S(=O)(c1ccc(F)cc1)N1CCN(CCc2ccc(F)cc2F)CC1 | 1 |
21 | CC(C)(O)c1nc2cc(Cl)ccc2n1[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(C#N)cc3C2)CC1 | 1 |
22 | O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(CCC2CCN(C(=O)c3ccccc3F)CC2)C1 | 0 |
23 | COc1cc(CN2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 | 1 |
24 | O=C1NC(=O)/C(=C\c2ccccc2OCc2nnc(-c3ccccc3)o2)S1 | 0 |
25 | OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1 | 1 |
26 | Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F | 1 |
27 | CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2nc3cc(F)ccc3s2)CC1 | 1 |
28 | N#CC=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1 | 1 |
29 | O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1 | 1 |
30 | FC(F)(F)c1ccccc1CN(C1CCOCC1)C1CCNC1 | 1 |
32 | Cc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1 | 0 |
34 | O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(OC(F)(F)F)cc1)C2 | 0 |
37 | CCN(CC)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21 | 1 |
40 | CN(CCN1CCN(c2ccc3c(c2)OCO3)C1=O)CC12CCC(CC1)C2(C)C | 1 |
42 | C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(C(C)(C)C(N)=O)CC1(F)F | 0 |
44 | CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | 0 |
46 | C[C@@H]1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)CNC1=O | 1 |
48 | CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 | 1 |
49 | CCOC(=O)C1CCC(N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1 | 1 |
52 | COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 | 1 |
54 | O[C@H](COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 | 1 |
55 | Cc1ccc(F)cc1COC1CCc2ccc(N3CCNCC3C)nc21 | 1 |
56 | CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1 | 1 |
57 | O=C(CCc1ccccn1)N[C@H]1CC[C@H](c2ccc(O)cc2)CC1 | 0 |
64 | Cc1c(C#N)cccc1[C@H]1CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)C[C@H]2CO1 | 0 |
65 | O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1 | 0 |
66 | CC(=O)NC1CCC(C(C)C(N)C(=O)N2CCC(F)C2)CC1 | 0 |
67 | Nc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1 | 0 |
69 | CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1 | 0 |
71 | Cc1cc(Cl)nnc1N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)[C@H](C)C1 | 1 |
72 | O=C(Nc1ccc(F)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1c(F)cccc1Cl | 0 |
74 | CNC1CCC(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1 | 0 |
75 | COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCCN3CCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 | 0 |
76 | COc1cc(-c2cn(C3C[C@@H](C(C)(C)C)CCN(CC45CC6CC(CC(C6)C4)C5)C3=O)nn2)ccc1-n1cnc(C)c1 | 1 |
77 | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc2occc2c1 | 1 |
78 | COCCOc1ccc2c(c1)Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1 | 0 |
80 | Cc1ccc2c(-c3nnc(SCCCN4CCc5c(Cl)cc6oc(C)nc6c5CC4)n3C)cccc2n1 | 1 |
81 | O=C1NCCN1CC[NH+]1CCC(c2cn(C3CCCCC3)c3ccc(Cl)cc23)CC1 | 0 |
82 | COc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4noc5ccc(C(F)(F)F)cc45)C3)CC2)cn1 | 1 |
84 | CNc1ccc(/C=C/c2c(F)cccc2F)cc1 | 0 |
86 | CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1 | 0 |
87 | CC(C)(O)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1 | 0 |
88 | Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)cccc2n1 | 1 |
89 | COc1ccc2c(-n3cnc(C)c3)nc(C#N)c(-c3cccc(F)c3)c2c1 | 0 |
91 | N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)CC2c2ccc(F)cc2)cc1 | 1 |
93 | O=S(=O)(c1ccc(F)cc1)c1ccc(C=Cc2ccc(F)cc2)cn1 | 1 |
94 | N#Cc1ccc(Cn2cncc2C[N+]C2CCN(C(=O)c3cccc(Cl)c3)C2=O)cc1 | 1 |
96 | Cc1nc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)no1 | 0 |
97 | O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cn[nH]c1C1CC1 | 1 |
98 | c1ccc2cc(CO[C@H]3CCNC3)ccc2c1 | 0 |
100 | C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1 | 0 |
104 | c1ccc(-c2cnc(Nc3cc(CN4CCCC4)ccn3)s2)cc1 | 1 |
105 | CC1Cc2c([nH]c3cc(Cl)ccc23)C2(N1)C(=O)Nc1ccc(Cl)cc12 | 0 |
106 | O=c1cc[nH+]c(NCC2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)[nH]1 | 1 |
108 | O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O | 1 |
109 | CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F | 0 |
110 | Cc1ncoc1-c1nnc(SCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C | 1 |
111 | CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3c(O)cccc32)cc1 | 0 |
115 | CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 1 |
116 | COC1COCCC1NC1CCC(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)(C(C)C)C1 | 0 |
117 | N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(C(=O)c3cccnc3[O-])C2=O)cc1 | 0 |
118 | CC[C@H](C)[C@H](C(=O)O)N1CC(CN2CCC(c3cc(Cc4ccc(C(C)C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | 1 |
120 | O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1 | 1 |
121 | COC(=O)N1CC[C@H](N(Cc2cccc(F)c2F)c2ccc(C#N)c(Cl)c2)C1 | 1 |
122 | CCCCCCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1 | 1 |
123 | CCCN(CC)CC#Cc1ccc(C)cc1 | 1 |
125 | CCN(C(=O)Cc1ccc(OC)cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1 | 1 |
126 | CC(C)c1noc(N2CCN(c3ncc(OCc4ccc(S(C)(=O)=O)cc4F)cn3)[C@H](C)C2)n1 | 1 |
128 | Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1 | 0 |
129 | N[C@H](C(=O)N1CCCC1)C1CCC(NS(=O)(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2)CC1 | 0 |
130 | Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O | 1 |
131 | C=S(=O)(NC)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 | 0 |
132 | C#CC1(O)CCC(N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1 | 0 |
136 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 0 |
137 | CC(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21 | 1 |
138 | C[C@@H](OC1CCC2NC1(c1ccccc1)CC2c1nnn(C)n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 1 |
139 | CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc21 | 1 |
140 | C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4ccnc4)ccc2-3)cs1)COc1ccccc1 | 1 |
141 | CCn1cc(N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2)cn1 | 0 |
142 | CCOC(=O)C1=C(CN2CCOC(CCC(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br | 0 |
143 | Cc1cc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(F)cc54)CC3)nc2cc1Cl | 1 |
145 | Cc1ccc(N2CCN(CCN(C)CC34CCC(CC3)C4(C)C)C2=O)cc1 | 1 |
146 | c1cn(C2CCCCC2)nc1OCCN1CCOCC1 | 0 |
147 | Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(F)(F)C(F)(F)F)oc4cc3CC2)n1C | 1 |
151 | Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)n1C | 1 |
152 | O=C1CCCN1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1 | 1 |
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