juanlrdc/tdc_dili · Datasets at Hugging Face

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