Drug_ID
float64 247
54.7M
| Drug
stringlengths 11
168
| Y
float64 0
1
|
|---|---|---|
13,505
|
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
| 0
|
15,250
|
CC(C)Cc1ccc(CC(=O)O)cc1
| 1
|
15,541
|
CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O
| 0
|
16,231
|
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N
| 1
|
16,362
|
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
| 0
|
18,283
|
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O
| 1
|
18,381
|
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
| 1
|
19,988
|
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
| 0
|
20,469
|
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO
| 0
|
23,897
|
CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
| 0
|
24,705
|
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
| 0
|
25,429
|
COC(=O)Nc1nc2ccccc2[nH]1
| 1
|
25,517
|
[Cl-].[NH4+]
| 0
|
26,757
|
C#CCN(C)C(C)Cc1ccccc1
| 0
|
26,987
|
CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1
| 0
|
29,321
|
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1
| 1
|
29,327
|
CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O
| 1
|
30,322
|
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
| 0
|
31,401
|
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
| 0
|
32,756
|
CC(=O)NC1C(O)OC(CO)C(OS(=O)(=O)[O-])C1OC1OC(C(=O)[O-])C(O)C(O)C1O
| 1
|
33,176
|
COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1
| 1
|
34,359
|
CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O
| 0
|
34,633
|
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
| 1
|
35,370
|
Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O
| 1
|
35,935
|
CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
| 1
|
36,811
|
CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
| 0
|
37,464
|
CC(C)(C)NCC(O)COc1ccccc1C1CCCC1
| 0
|
37,768
|
NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O
| 0
|
38,409
|
O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl
| 1
|
39,042
|
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
| 0
|
39,147
|
CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2
| 0
|
39,186
|
COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
| 1
|
39,941
|
CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
| 1
|
40,326
|
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1
| 0
|
40,399
|
O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O
| 1
|
41,867
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1
| 1
|
43,708
|
CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)C2SC1
| 1
|
47,576
|
CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 1
|
50,599
|
O=c1nc[nH]c2c1ncn2C1CCC(CO)O1
| 1
|
53,359
|
COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F
| 1
|
54,766
|
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1
| 0
|
54,892
|
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
| 1
|
55,185
|
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O
| 0
|
56,069
|
CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
| 1
|
57,363
|
CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C
| 0
|
59,768
|
COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
| 0
|
60,021
|
CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1
| 1
|
60,168
|
COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-]
| 0
|
60,172
|
Nc1ncnc2c1ncn2CCOCP(=O)(O)O
| 1
|
60,198
|
C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
| 1
|
60,490
|
CC(c1cc2ccccc2s1)N(O)C(N)=O
| 1
|
60,663
|
COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C
| 0
|
60,700
|
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
| 0
|
60,714
|
CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
| 0
|
60,726
|
Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
| 1
|
60,753
|
CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
| 0
|
60,823
|
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
| 1
|
60,825
|
Nc1ccn(C2CSC(CO)O2)c(=O)n1
| 1
|
60,919
|
Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2
| 1
|
60,953
|
CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F
| 1
|
62,959
|
NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
| 1
|
65,140
|
Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1
| 1
|
65,492
|
CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
| 0
|
65,592
|
Cc1cc(Br)c(O)c2ncccc12
| 1
|
65,869
|
NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1
| 1
|
67,425
|
CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC
| 0
|
68,870
|
CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O
| 1
|
71,900
|
Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
| 1
|
77,999
|
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
| 1
|
82,146
|
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
| 1
|
84,029
|
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O
| 1
|
104,865
|
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
| 1
|
114,965
|
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O.CCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
| 1
|
123,620
|
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CCl
| 0
|
126,941
|
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
| 1
|
146,570
|
CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
| 0
|
148,124
|
CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C
| 1
|
149,351
|
CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O
| 0
|
151,166
|
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
| 1
|
153,270
|
CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12
| 1
|
165,580
|
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O
| 0
|
171,548
|
O=C(O)CCCCC1SCC2NC(=O)NC21
| 0
|
174,174
|
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
| 0
|
197,712
|
COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O
| 1
|
202,225
|
COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O
| 1
|
208,908
|
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
| 1
|
213,039
|
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1
| 1
|
239,062
|
CCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(-c2ccccc2)cc1
| 1
|
255,968
|
CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
| 1
|
294,641
|
NC(C(=O)O)C1CC(Cl)=NO1
| 0
|
392,622
|
CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
| 1
|
439,260
|
NCC(O)c1ccc(O)c(O)c1
| 0
|
439,302
|
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O
| 0
|
441,140
|
COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O
| 1
|
441,184
|
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O
| 1
|
441,278
|
CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
| 0
|
441,281
|
C[NH+](C)CCOC(c1ccccc1)c1ccccc1.Cn1c2nc(Cl)nc-2c([O-])n(C)c1=O
| 0
|
443,884
|
CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
| 0
|
456,255
|
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1
| 1
|
464,205
|
CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
| 1
|
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