drug stringlengths 11 168 | solution float64 0 1 | problem stringlengths 51 208 | id int64 0 331 |
|---|---|---|---|
C[N+](C)(C)CC(=O)[O-] | 0 | Does the following compound cause DILI?
C[N+](C)(C)CC(=O)[O-] | 0 |
O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | 0 | Does the following compound cause DILI?
O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | 1 |
O=C(O)c1ccccc1O | 0 | Does the following compound cause DILI?
O=C(O)c1ccccc1O | 2 |
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | 0 | Does the following compound cause DILI?
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | 3 |
NCCc1ccc(O)c(O)c1 | 0 | Does the following compound cause DILI?
NCCc1ccc(O)c(O)c1 | 4 |
OC1C(O)C(O)C(O)C(O)C1O | 0 | Does the following compound cause DILI?
OC1C(O)C(O)C(O)C(O)C1O | 5 |
Nc1ccc(C(=O)O)cc1 | 0 | Does the following compound cause DILI?
Nc1ccc(C(=O)O)cc1 | 6 |
CC(C)(CO)C(O)C(=O)NCCC(=O)O | 0 | Does the following compound cause DILI?
CC(C)(CO)C(O)C(=O)NCCC(=O)O | 7 |
NC(=O)c1cnccn1 | 1 | Does the following compound cause DILI?
NC(=O)c1cnccn1 | 8 |
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 | 0 | Does the following compound cause DILI?
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 | 9 |
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 | 1 | Does the following compound cause DILI?
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 | 10 |
Nc1c2c(nc3ccccc13)CCCC2 | 0 | Does the following compound cause DILI?
Nc1c2c(nc3ccccc13)CCCC2 | 11 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 1 | Does the following compound cause DILI?
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 12 |
CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 | 1 | Does the following compound cause DILI?
CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 | 13 |
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 | 1 | Does the following compound cause DILI?
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 | 14 |
NCCCC(O)(P(=O)(O)O)P(=O)(O)O | 0 | Does the following compound cause DILI?
NCCCC(O)(P(=O)(O)O)P(=O)(O)O | 15 |
O=c1ncnc2[nH][nH]cc1-2 | 1 | Does the following compound cause DILI?
O=c1ncnc2[nH][nH]cc1-2 | 16 |
NC12CC3CC(CC(C3)C1)C2 | 0 | Does the following compound cause DILI?
NC12CC3CC(CC(C3)C1)C2 | 17 |
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I | 0 | Does the following compound cause DILI?
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I | 18 |
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O | 0 | Does the following compound cause DILI?
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O | 19 |
CN(C)CCC=C1c2ccccc2CCc2ccccc21 | 0 | Does the following compound cause DILI?
CN(C)CCC=C1c2ccccc2CCc2ccccc21 | 20 |
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 | 1 | Does the following compound cause DILI?
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 | 21 |
CC(=O)Oc1ccccc1C(=O)O | 0 | Does the following compound cause DILI?
CC(=O)Oc1ccccc1C(=O)O | 22 |
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | 0 | Does the following compound cause DILI?
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | 23 |
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | 0 | Does the following compound cause DILI?
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | 24 |
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12 | 1 | Does the following compound cause DILI?
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12 | 25 |
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | 1 | Does the following compound cause DILI?
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | 26 |
CC(Cc1ccccc1)N(C)Cc1ccccc1 | 0 | Does the following compound cause DILI?
CC(Cc1ccccc1)N(C)Cc1ccccc1 | 27 |
OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 | 0 | Does the following compound cause DILI?
OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 | 28 |
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O | 1 | Does the following compound cause DILI?
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O | 29 |
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 | 1 | Does the following compound cause DILI?
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 | 30 |
CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C | 0 | Does the following compound cause DILI?
CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C | 31 |
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 0 | Does the following compound cause DILI?
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 32 |
CS(=O)(=O)OCCCCOS(C)(=O)=O | 1 | Does the following compound cause DILI?
CS(=O)(=O)OCCCCOS(C)(=O)=O | 33 |
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | 1 | Does the following compound cause DILI?
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | 34 |
NC(=O)N1c2ccccc2C=Cc2ccccc21 | 1 | Does the following compound cause DILI?
NC(=O)N1c2ccccc2C=Cc2ccccc21 | 35 |
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 | 0 | Does the following compound cause DILI?
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 | 36 |
CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 | 0 | Does the following compound cause DILI?
CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 | 37 |
CCCC(C)(COC(N)=O)COC(=O)NC(C)C | 0 | Does the following compound cause DILI?
CCCC(C)(COC(N)=O)COC(=O)NC(C)C | 38 |
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1 | 1 | Does the following compound cause DILI?
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1 | 39 |
CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | 0 | Does the following compound cause DILI?
CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | 40 |
CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1 | 1 | Does the following compound cause DILI?
CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1 | 41 |
CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 | 0 | Does the following compound cause DILI?
CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 | 42 |
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | 1 | Does the following compound cause DILI?
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | 43 |
O=c1[nH]c2cc(Cl)ccc2o1 | 1 | Does the following compound cause DILI?
O=c1[nH]c2cc(Cl)ccc2o1 | 44 |
Cc1cc(C2CCCCC2)n(O)c(=O)c1 | 0 | Does the following compound cause DILI?
Cc1cc(C2CCCCC2)n(O)c(=O)c1 | 45 |
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | 1 | Does the following compound cause DILI?
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | 46 |
Clc1cccc(Cl)c1NC1=NCCN1 | 1 | Does the following compound cause DILI?
Clc1cccc(Cl)c1NC1=NCCN1 | 47 |
CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1 | 1 | Does the following compound cause DILI?
CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1 | 48 |
CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1 | 1 | Does the following compound cause DILI?
CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1 | 49 |
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 | 1 | Does the following compound cause DILI?
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 | 50 |
O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1 | 1 | Does the following compound cause DILI?
O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1 | 51 |
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN | 0 | Does the following compound cause DILI?
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN | 52 |
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 | 0 | Does the following compound cause DILI?
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 | 53 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2 | 0 | Does the following compound cause DILI?
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2 | 54 |
CN(C)CCOC(C)(c1ccccc1)c1ccccn1 | 0 | Does the following compound cause DILI?
CN(C)CCOC(C)(c1ccccc1)c1ccccn1 | 55 |
CC[N+](C)(C)c1cccc(O)c1 | 0 | Does the following compound cause DILI?
CC[N+](C)(C)c1cccc(O)c1 | 56 |
CC(O)(P(=O)(O)O)P(=O)(O)O | 0 | Does the following compound cause DILI?
CC(O)(P(=O)(O)O)P(=O)(O)O | 57 |
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3 | 1 | Does the following compound cause DILI?
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3 | 58 |
N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1 | 1 | Does the following compound cause DILI?
N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1 | 59 |
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 | 1 | Does the following compound cause DILI?
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 | 60 |
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 | 0 | Does the following compound cause DILI?
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 | 61 |
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | 1 | Does the following compound cause DILI?
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | 62 |
Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O | 0 | Does the following compound cause DILI?
Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O | 63 |
Nc1[nH]c(=O)ncc1F | 1 | Does the following compound cause DILI?
Nc1[nH]c(=O)ncc1F | 64 |
O=c1[nH]cc(F)c(=O)[nH]1 | 1 | Does the following compound cause DILI?
O=c1[nH]cc(F)c(=O)[nH]1 | 65 |
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 0 | Does the following compound cause DILI?
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 66 |
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | 1 | Does the following compound cause DILI?
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | 67 |
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 1 | Does the following compound cause DILI?
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 68 |
COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1 | 0 | Does the following compound cause DILI?
COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1 | 69 |
O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1 | 1 | Does the following compound cause DILI?
O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1 | 70 |
NCC1(CC(=O)O)CCCCC1 | 0 | Does the following compound cause DILI?
NCC1(CC(=O)O)CCCCC1 | 71 |
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1 | 0 | Does the following compound cause DILI?
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1 | 72 |
NC(N)=NCCN1CCCCCCC1 | 0 | Does the following compound cause DILI?
NC(N)=NCCN1CCCCCCC1 | 73 |
CCCCCCc1ccc(O)cc1O | 0 | Does the following compound cause DILI?
CCCCCCc1ccc(O)cc1O | 74 |
NNCCc1ccccc1 | 0 | Does the following compound cause DILI?
NNCCc1ccccc1 | 75 |
CCN(CC)CC(=O)Nc1c(C)cccc1C | 0 | Does the following compound cause DILI?
CCN(CC)CC(=O)Nc1c(C)cccc1C | 76 |
Nc1cc(-c2ccncc2)c[nH]c1=O | 1 | Does the following compound cause DILI?
Nc1cc(-c2ccncc2)c[nH]c1=O | 77 |
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | 1 | Does the following compound cause DILI?
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | 78 |
CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I | 0 | Does the following compound cause DILI?
CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I | 79 |
CC(C)NNC(=O)c1ccncc1 | 1 | Does the following compound cause DILI?
CC(C)NNC(=O)c1ccncc1 | 80 |
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 | 0 | Does the following compound cause DILI?
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 | 81 |
CNC1(c2ccccc2Cl)CCCCC1=O | 0 | Does the following compound cause DILI?
CNC1(c2ccccc2Cl)CCCCC1=O | 82 |
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 | 1 | Does the following compound cause DILI?
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 | 83 |
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O | 1 | Does the following compound cause DILI?
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O | 84 |
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 | 1 | Does the following compound cause DILI?
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 | 85 |
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 | 1 | Does the following compound cause DILI?
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 | 86 |
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | 0 | Does the following compound cause DILI?
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | 87 |
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | 1 | Does the following compound cause DILI?
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | 88 |
CNCCCC12CCC(c3ccccc31)c1ccccc12 | 0 | Does the following compound cause DILI?
CNCCCC12CCC(c3ccccc31)c1ccccc12 | 89 |
COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 | 1 | Does the following compound cause DILI?
COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 | 90 |
Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1 | 0 | Does the following compound cause DILI?
Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1 | 91 |
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl | 1 | Does the following compound cause DILI?
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl | 92 |
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 | 0 | Does the following compound cause DILI?
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 | 93 |
CC12CC3CC(C)(C1)CC(N)(C3)C2 | 0 | Does the following compound cause DILI?
CC12CC3CC(C)(C1)CC(N)(C3)C2 | 94 |
CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21 | 1 | Does the following compound cause DILI?
CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21 | 95 |
CC(C)NCC(O)c1cc(O)cc(O)c1 | 0 | Does the following compound cause DILI?
CC(C)NCC(O)c1cc(O)cc(O)c1 | 96 |
Cc1ncc([N+](=O)[O-])n1CCO | 1 | Does the following compound cause DILI?
Cc1ncc([N+](=O)[O-])n1CCO | 97 |
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 | 0 | Does the following compound cause DILI?
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 | 98 |
COc1ccc(OC)c(C(O)CNC(=O)CN)c1 | 0 | Does the following compound cause DILI?
COc1ccc(OC)c(C(O)CNC(=O)CN)c1 | 99 |
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