materials-toolkits/qm9 · Datasets at Hugging Face

1

C

InChI=1S/CH4/h1H4

2

N

InChI=1S/H3N/h1H3

3

O

InChI=1S/H2O/h1H2

4

C#C

InChI=1S/C2H2/c1-2/h1-2H

5

C#N

InChI=1S/CHN/c1-2/h1H

6

C=O

InChI=1S/CH2O/c1-2/h1H2

7

CC

InChI=1S/C2H6/c1-2/h1-2H3

8

CO

InChI=1S/CH4O/c1-2/h2H,1H3

9

CC#C

InChI=1S/C3H4/c1-3-2/h1H,2H3

10

CC#N

InChI=1S/C2H3N/c1-2-3/h1H3

11

CC=O

InChI=1S/C2H4O/c1-2-3/h2H,1H3

12

NC=O

InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)

13

CCC

InChI=1S/C3H8/c1-3-2/h3H2,1-2H3

14

CCO

InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

15

COC

InChI=1S/C2H6O/c1-3-2/h1-2H3

16

C1CC1

InChI=1S/C3H6/c1-2-3-1/h1-3H2

17

C1CO1

InChI=1S/C2H4O/c1-2-3-1/h1-2H2

18

CC(C)=O

CC(=O)C

InChI=1S/C3H6O/c1-3(2)4/h1-2H3

19

CC(N)=O

CC(=O)N

InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

20

NC(N)=O

NC(=O)N

InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)

21

CC(C)C

InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3

22

CC(C)O

InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

23

C#CC#C

C(#C)C#C

InChI=1S/C4H2/c1-3-4-2/h1-2H

24

C#CC#N

C(#C)C#N

InChI=1S/C3HN/c1-2-3-4/h1H

25

N#CC#N

InChI=1S/C2N2/c3-1-2-4

26

O=CC#C

InChI=1S/C3H2O/c1-2-3-4/h1,3H

27

O=CC#N

InChI=1S/C2HNO/c3-1-2-4/h2H

28

O=CC=O

InChI=1S/C2H2O2/c3-1-2-4/h1-2H

29

CC#CC

InChI=1S/C4H6/c1-3-4-2/h1-2H3

30

CCC#C

InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3

31

CCC#N

InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3

32

NCC#N

InChI=1S/C2H4N2/c3-1-2-4/h1,3H2

33

OCC#C

InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2

34

OCC#N

InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2

35

CCC=O

InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3

36

CNC=O

InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)

37

COC=O

InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3

38

OCC=O

InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2

39

CCCC

InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3

40

CCCO

InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

41

CCOC

InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3

42

OCCO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

43

CC1CC1

InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3

44

CC1CO1

C[C@H]1CO1

InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3

InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1

45

CN1CC1

InChI=1S/C3H7N/c1-4-2-3-4/h2-3H2,1H3

46

OC1CC1

InChI=1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2

47

C1CCC1

InChI=1S/C4H8/c1-2-4-3-1/h1-4H2

48

C1COC1

InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2

49

CC(C)=NO

CC(=NO)C

InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3

50

N1C=CC=C1

[nH]1cccc1

InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H

51

N1C=CN=C1

[nH]1ccnc1

InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)

52

O1C=CC=C1

o1cccc1

InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H

53

O1C=CN=C1

o1ccnc1

InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H

54

CC(C)(C)C

InChI=1S/C5H12/c1-5(2,3)4/h1-4H3

55

CC(C)(C)O

InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

56

CC(=O)C#C

InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3

57

CC(=O)C#N

InChI=1S/C3H3NO/c1-3(5)2-4/h1H3

58

NC(=N)C#N

InChI=1S/C2H3N3/c3-1-2(4)5/h(H3,4,5)

59

NC(=O)C#C

InChI=1S/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)

60

CC(=O)C=O

InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3

61

NC(=N)C=O

InChI=1S/C2H4N2O/c3-2(4)1-5/h1H,(H3,3,4)

62

NC(=O)C=O

InChI=1S/C2H3NO2/c3-2(5)1-4/h1H,(H2,3,5)

63

CC(C)C#C

InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3

64

CC(C)C#N

InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3

65

CC(N)C#N

C[C@@H](N)C#N

InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3

InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m1/s1

66

CC(O)C#C

C[C@@H](O)C#C

InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3

InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3/t4-/m1/s1

67

CC(O)C#N

C[C@@H](O)C#N

InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3

InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3/t3-/m1/s1

68

CC(C)C=O

InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

69

CC(O)C=O

C[C@@H](O)C=O

InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3

InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1

70

CN(C)C=O

InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3

71

CC(=O)CO

InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

72

CCC(C)=O

CCC(=O)C

InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3

73

CCC(N)=O

CCC(=O)N

InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)

74

CNC(C)=O

CNC(=O)C

InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)

75

CNC(N)=O

CNC(=O)N

InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)

76

COC(C)=N

CO[C](C)[NH]

InChI=1S/C3H7NO/c1-3(4)5-2/h4H,1-2H3

77

COC(C)=O

COC(=O)C

InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3

78

COC(N)=O

COC(=O)N

InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)

79

NC(=O)CO

InChI=1S/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)

80

[NH3+]CC([O-])=O

NCC(=O)O

InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

81

CC(C)CO

InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

82

CC(O)CO

C[C@@H](O)CO

InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1

83

CCC(C)C

InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3

84

CCC(C)O

CC[C@@H](C)O

InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3

InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1

85

COC(C)C

InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3

86

CC1(C)CC1

InChI=1S/C5H10/c1-5(2)3-4-5/h3-4H2,1-2H3

87

CC1(C)CO1

InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3

88

CC1(O)CC1

InChI=1S/C4H8O/c1-4(5)2-3-4/h5H,2-3H2,1H3

89

N=C1CCO1

[NH][C]1CCO1

InChI=1S/C3H5NO/c4-3-1-2-5-3/h4H,1-2H2

90

O=C1CCC1

InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2

91

O=C1CCN1

InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)

92

O=C1CCO1

InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2

93

O=C1CNC1

InChI=1S/C3H5NO/c5-3-1-4-2-3/h4H,1-2H2

94

O=C1COC1

InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2

95

CC1CCC1

InChI=1S/C5H10/c1-5-3-2-4-5/h5H,2-4H2,1H3

96

CC1CCO1

C[C@H]1CCO1

InChI=1S/C4H8O/c1-4-2-3-5-4/h4H,2-3H2,1H3

InChI=1S/C4H8O/c1-4-2-3-5-4/h4H,2-3H2,1H3/t4-/m0/s1

97

CC1COC1

InChI=1S/C4H8O/c1-4-2-5-3-4/h4H,2-3H2,1H3

98

OC1CCC1

InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2

99

OC1COC1

InChI=1S/C3H6O2/c4-3-1-5-2-3/h3-4H,1-2H2

100

CC1CC1C

C[C@H]1C[C@H]1C

InChI=1S/C5H10/c1-4-3-5(4)2/h4-5H,3H2,1-2H3

InChI=1S/C5H10/c1-4-3-5(4)2/h4-5H,3H2,1-2H3/t4-,5+