Drug_ID int64 | Drug string | Y int64 |
|---|---|---|
1,259,573 | COC1=C(C=C(C=C1)CCN2C(=CC(=O)NC2=S)N)OC | 0 |
1,275,864 | COC1=C(C=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)NC(=O)C3=CC=CO3 | 1 |
2,030,130 | CN1C2=CC=CC=C2C(=O)C3=C1N=C(N(C3=O)C4=CC=CC=C4)C5CCCCC5 | 1 |
4,422,695 | CC1=C(C=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C(=O)O)S(=O)(=O)N3CCOCC3 | 1 |
1,131,802 | COC1=CC(=CC(=C1O)OC)C2=NC(=C(N2)C3=CC=CS3)C4=CC=CC=C4 | 1 |
759,785 | CN(C)C1=C2C(=C(SC2=NC=C1)C(=O)N)N | 1 |
1,489,415 | C1=CC=C2C(=C1)C(=N)N(N=N2)C3=CC=C(C=C3)C(F)(F)F | 1 |
1,075,912 | C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CSC(=N3)NC4=CC(=C(C=C4)C(=O)O)O | 0 |
15,740,787 | C[N+]1=C2N(C3=CC=CC=C31)N=C(CS2)C4=CC=C(C=C4)OC.[Br-] | 0 |
16,682,542 | CCO.C1=CC=C2C=C(C=CC2=C1)SC3=CC4=C(C=C3)N=C(N=C4N)N | 1 |
4,880,352 | C1=CC=NC(=C1)C2=CSC(=N2)NC(=O)C3=CC(=CC=C3)N4C=NN=N4 | 1 |
1,955,100 | CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCN(CC3)C(=S)NC4=CC=CC=C4)C(=O)O | 1 |
2,985,259 | C1CN(CCN1C2=CC=C(C=C2)NC(=O)C3=CC(=CN=C3)Br)C(=O)C4=CC=CC=C4F | 1 |
6,461,311 | C1CC1C(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3O | 1 |
16,397,347 | CC(C)C(C(=O)O)NC(=O)CNC(=O)CO/N=C/1\CC[C@@]2(C3CC[C@]4(C(C3CCC2=C1)CCC4(C#C)O)C)C | 0 |
741,756 | CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C3CC3 | 1 |
23,604,753 | CC1=NC2=C(C=NN2C(=C1C3=CC=CC=C3)N)C4=CC=CC=C4 | 1 |
434,973 | CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O | 1 |
277,845 | C1CCC(=O)C2=CC(=C(C=C2C1)O)O | 1 |
3,234,914 | CS(=O)(=O)NC1=CC=CC(=C1)C2=NC=CC(=N2)N3C=CN=C3 | 1 |
3,235,557 | CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N=CN=C3N4CCC(CC4)C(=O)O | 0 |
79,472 | CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC4=C(C=C(N=C4C=C3)C)N)N.Cl.Cl | 0 |
3,246,218 | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)NCCO | 0 |
256,519 | CC1(C=CC2=C3C(=C(C(=C2O1)CCC(=O)O)OC)C=CC(O3)(C)C)C | 1 |
92,180 | CC(=CCNC1=NC=NC2=C1NC=N2)C | 1 |
284,708 | C1=CNC(=C1)C(=O)C2=C(C=CC(=C2)Cl)NC(=O)CN | 1 |
67,532 | C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N | 0 |
9,363 | CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC | 1 |
53,708 | CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)SC | 1 |
3,343 | CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O | 0 |
53,276 | CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N | 1 |
3,825 | CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O | 0 |
262,093 | C1=CC=C2C(=C1)C(=O)C(=C(C2=O)SCCO)SCCO | 1 |
5,280,445 | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O | 1 |
24,360 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O | 1 |
123,664 | CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](O1)C(=O)O | 0 |
9,681 | CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C | 1 |
6,167 | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC | 0 |
219,050 | C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)O | 1 |
6,604,934 | CC1(C2=C(C3=CC=CC=C3C(=O)C2=O)NC1=O)C | 1 |
654,450 | C1=COC(=C1)CNC(=O)C2=NN3C(=CC(=NC3=N2)C4=CC=CS4)C(F)(F)F | 1 |
651,756 | COC1=CC2=C(C=C1)NC(=O)C(=C2)C3=NOC(=N3)C4=CC=C(C=C4)F | 1 |
2,120,761 | C1CN(CCN1C2=CC=C(C=C2)O)C(=O)C3=CC4=CC=CC=C4C=C3 | 1 |
699,459 | C1=CC=NC(=C1)S(=O)(=O)C2=CC=C(C=C2)Cl | 1 |
3,239,035 | COC1=CC=C(C=C1)CN2C(=O)C3=C(C=C(C=C3)C(=O)NCCCN4CCCCC4)NC2=O | 1 |
68,261 | C1CC2=NC3=CC=CC=C3C(=O)N2C1 | 1 |
3,243,406 | CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)CC(=O)N3CCC4(CC3)OCCO4 | 1 |
1,079,729 | COC1=CC=CC(=C1O)CNC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3 | 1 |
3,245,031 | COCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC4=C(C=C3NC2=S)OCO4 | 1 |
6,603,237 | CCCC1=C(C(=N)C2=CC=CC=C2N1C)CC.I | 0 |
2,159 | CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC | 0 |
5,289,419 | COC1=CC\2=C(C=C1)NC(=O)/C2=C\C3=CN=CN3 | 1 |
4,059 | CC1=CC=CC=C1OCC(CO)O | 1 |
3,417,885 | C1=CC=C(C=C1)C2C=C(NC3=NC(=NN23)NS(=O)(=O)C4=CC=CC=C4)C5=CC=C(C=C5)Cl | 0 |
6,407,314 | CC(=O)NC1=CC=C(C=C1)NC2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)OCC#C | 1 |
3,571,741 | CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)NCC4=CN(N=C4)C | 1 |
2,947,897 | CC1=NN=C(S1)N2C(C3=C(C2=O)OC4=CC=CC=C4C3=O)C5=CC=C(C=C5)F | 1 |
2,983,992 | C1=CC(=C(C=C1C#N)F)C(=O)NC2=CC(=C(C=C2)Cl)C3=NC4=C(O3)C=CC(=C4)Cl | 0 |
2,982,228 | CC1=CC2=C(C=C1)N=C(O2)C3=C(C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCCO5)Cl | 1 |
15,988,552 | CC1(CC2=C(C=C(C(=O)N2C3=C(C=CC(=C3)OC)OC)C4=NC(=CS4)C5=CC=C(C=C5)Cl)C(=O)C1)C | 1 |
15,990,222 | CC1=C(C(=O)N2C=CSC2=N1)S(=O)(=O)NC3=CC=C(C=C3)N4CCN(CC4)S(=O)(=O)C | 1 |
15,990,397 | CN1C2=CC=CC=C2N=C(C1=O)C(=O)NC3=CC(=C(C(=C3)OC)OC)OC | 1 |
15,990,859 | CCOC1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3N2S(=O)(=O)C4=CC=C(C=C4)Br | 1 |
2,151,568 | COC1=CC=C(C=C1)C2=NC3=C(CC4=CC=CC=C4O3)C(=N2)SCC(=O)NC5=CC=C(C=C5)C(=O)O | 0 |
16,010,509 | CC(=O)N1CCC2=C(C1)SC3=C2C(=O)N(C(=O)N3CC(=O)C4=CC=CC=C4)C5=CC=CC=C5 | 1 |
1,243,964 | CN1C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)Br)N=C1CN4CCCCC4 | 1 |
16,015,034 | CCOC(=O)N1CCN(CC1)CC2=NC3=C(N2C(C)C)C=CC(=C3)NC(=O)CC(C)C | 1 |
16,017,615 | COC1=CC=CC(=C1)C(=O)NC2=NN=C(S2)S(=O)(=O)N3CCOCC3 | 1 |
16,017,851 | CC1=NN=C2N1C3=CC=CC=C3N=C2NC4=CC(=CC=C4)NC(=O)C | 1 |
16,018,174 | CCN(CC)CCCNC(=O)C1=C(C2=C(O1)CCC3=CN(N=C32)CC4=CC=C(C=C4)Cl)C | 1 |
16,023,553 | COCCNC1=C2C(=NOC2=NC=N1)C3=CC=C(C=C3)F | 1 |
16,025,678 | CC(C)(C)C1=CC=C(C=C1)C2=NC3=CC(=O)NN3C(=N2)SCCCOC4=CC=CC=C4 | 1 |
16,025,693 | CC1=C(N=NN1C2=CC=CC=C2C(F)(F)F)C3=NSC(=N3)NC(=O)C4=CC(=CC=C4)OC | 1 |
16,025,942 | CC1=C(N=NN1C2=CC=CC=C2C(F)(F)F)C3=NSC(=N3)NC(=O)C4=CC(=CC=C4)Cl | 1 |
135,410,503 | CC1=C(C(N2C(=NC=N2)N1)C3=CC=CN3)C(=O)NC4=CC=CC=C4 | 1 |
16,029,337 | CCN(CCN(C)C)C(=O)C1CCN(CC1)S(=O)(=O)C2=C(ON=C2C)/C=C/C3=CC=CC=C3F | 1 |
16,031,361 | COC1=CC=C(C=C1)CNC(=O)CN2C(=O)C=C3CCCCC3=N2 | 1 |
4,705,986 | CN(C)CCCN1C(C2=C(C1=O)OC3=C(C2=O)C=C(C=C3)Cl)C4=CC(=C(C=C4)OC)OC | 1 |
16,033,131 | CC1=CC(=CC=C1)C(=O)NC2=CC(=C(C=C2)N3CCC(CC3)N4CCCCC4)C(=O)O | 0 |
16,033,196 | CCCCNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)NC(=O)C3=CC=C(C=C3)Cl)C(=O)O | 0 |
5,162,647 | C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(O3)C=CC(=C4)NC(=O)C5=CC=CC=C5Cl)Cl | 1 |
9,872,740 | C[C@H](CNC(C)(C)CC(=O)N[C@@H]1CCC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)O | 0 |
9,893,924 | C1=CC(=C(C=C1CN(CCCNC(=S)NCCCC2=CN=CN2)C3=NC=C(C=C3)Br)Cl)Cl | 1 |
5,516 | CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
7,547 | C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl | 1 |
71,335 | CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F | 0 |
5,329,102 | CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C | 1 |
2,161 | CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N | 0 |
122,077 | C1=CC=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=CS3)C4=CC=CC=C4Cl | 1 |
54,685,047 | CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O.Cl | 0 |
24,871,224 | CC[C@H]1CN2CCC3CC(C(CC3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)CC(=C(C5)OC)O)OC)OC | 1 |
25,109,905 | C1=CC=C(C=C1)CCN2C=CC3=C(C2=N)C(C4=C(O3)C=CC5=CC=CC=C54)C6=CC=CC=C6 | 1 |
25,181,364 | C1=CNC(=O)C(=C1C2=CC=NC=C2)N | 0 |
24,180,125 | C1CN(CCN1)CC2=CSC3=NC(=CN23)C4=CC=CC=C4NC(=O)C5=NC6=CC=CC=C6N=C5 | 1 |
2,515 | CCN(CC(C)O)C1=NN=C(C=C1)NNC(=O)OCC | 1 |
2,921,716 | CCC(=O)NC(C1=CC=CS1)C2=CC(=C3C=CC=NC3=C2O)[N+](=O)[O-] | 1 |
71,900 | CC1=NC(=CN1C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] | 1 |
9,795,907 | C1=CC=C(C=C1)N2C(=O)C3=C(SC=C3C(=N2)C(=O)O)N | 0 |
44,144,342 | CS(=O)(=O)C1=CC=CC=C1C2=CSC(=N2)N3CCC(CC3)C(=O)N | 1 |
44,144,356 | C1CN(CCC1C(=O)N)C2=NC(=CS2)C3=CN=CC=C3 | 1 |
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