Datasets:
SiriusQuantum
/
SQMolecular

Dataset card Data Studio Files
xet
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PubChem
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PubChem
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PubChem
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OCN1CCC1
PubChem
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PubChem
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OCN1CCC1
PubChem
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OCN1CCC1
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OCN1CCC1
PubChem
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OCN1CCC1
PubChem
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6-31g
fci
OCN1CCC1
PubChem
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6-31g
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PubChem
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PubChem
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6-31g
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PubChem
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6-31g
fci
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PubChem
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PubChem
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PubChem
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6-31g
fci
N#CC#Cc1ccco1
PubChem
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fci
N#CC#Cc1ccco1
PubChem
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fci
N#CC#Cc1ccco1
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fci
N#CC#Cc1ccco1
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6-31g
fci
N#CC#Cc1ccco1
PubChem
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6-31g
fci
N#CC#Cc1ccco1
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6-31g
fci
N#CC#Cc1ccco1
PubChem
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(6,6)
6-31g
fci
N#CC#Cc1ccco1
PubChem
public-domain (PubChem)
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6-31g
fci
N#CC#Cc1ccco1
PubChem
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(6,6)
6-31g
fci
N#CC#Cc1ccco1
PubChem
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6-31g
fci
N#CC#Cc1ccco1
PubChem
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13
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(6,6)
6-31g
fci
CCC(N)CCN
PubChem
public-domain (PubChem)
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0
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(6,6)
6-31g
fci
CCC(N)CCN
PubChem
public-domain (PubChem)
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1
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(6,6)
6-31g
fci
CCC(N)CCN
PubChem
public-domain (PubChem)
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6-31g
fci
CCC(N)CCN
PubChem
public-domain (PubChem)
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3
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(6,6)
6-31g
fci
CCC(N)CCN
PubChem
public-domain (PubChem)
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4
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(6,6)
6-31g
fci
CCC(N)CCN
PubChem
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5
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(6,6)
6-31g
fci
CCC(N)CCN
PubChem
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6
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(6,6)
6-31g
fci
CCC(N)CCN
PubChem
public-domain (PubChem)
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7
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(6,6)
6-31g
fci
CCC(N)CCN
PubChem
public-domain (PubChem)
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(6,6)
6-31g
fci
CCC(N)CCN
PubChem
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(6,6)
6-31g
fci
CCC(N)CCN
PubChem
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(6,6)
6-31g
fci
CCC(N)CCN
PubChem
public-domain (PubChem)
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(6,6)
6-31g
fci
CCC(N)CCN
PubChem
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6-31g
fci
CCC(N)CCN
PubChem
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6-31g
fci
N#CCC1COC(=O)C1
PubChem
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6-31g
fci
N#CCC1COC(=O)C1
PubChem
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6-31g
fci
N#CCC1COC(=O)C1
PubChem
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6-31g
fci
N#CCC1COC(=O)C1
PubChem
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6-31g
fci
N#CCC1COC(=O)C1
PubChem
public-domain (PubChem)
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4
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(6,6)
6-31g
fci
N#CCC1COC(=O)C1
PubChem
public-domain (PubChem)
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5
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(6,6)
6-31g
fci
N#CCC1COC(=O)C1
PubChem
public-domain (PubChem)
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6
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(6,6)
6-31g
fci
N#CCC1COC(=O)C1
PubChem
public-domain (PubChem)
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7
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(6,6)
6-31g
fci
N#CCC1COC(=O)C1
PubChem
public-domain (PubChem)
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8
-435.113108
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(6,6)
6-31g
fci
N#CCC1COC(=O)C1
PubChem
public-domain (PubChem)
[ "N", "C", "C", "C", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
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9
-435.087072
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(6,6)
6-31g
fci
N#CCC1COC(=O)C1
PubChem
public-domain (PubChem)
[ "N", "C", "C", "C", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
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10
-434.939883
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(6,6)
6-31g
fci
N#CCC1COC(=O)C1
PubChem
public-domain (PubChem)
[ "N", "C", "C", "C", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
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11
-435.146197
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(6,6)
6-31g
fci
N#CCC1COC(=O)C1
PubChem
public-domain (PubChem)
[ "N", "C", "C", "C", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
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12
-435.099992
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(6,6)
6-31g
fci
N#CCC1COC(=O)C1
PubChem
public-domain (PubChem)
[ "N", "C", "C", "C", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
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13
-435.056535
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(6,6)
6-31g
fci
CCC(CC)C(F)(F)F
PubChem
public-domain (PubChem)
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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0
-531.763984
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(6,6)
6-31g
fci
CCC(CC)C(F)(F)F
PubChem
public-domain (PubChem)
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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1
-531.439311
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(6,6)
6-31g
fci
CCC(CC)C(F)(F)F
PubChem
public-domain (PubChem)
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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2
-531.433937
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(6,6)
6-31g
fci
CCC(CC)C(F)(F)F
PubChem
public-domain (PubChem)
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3
-531.599064
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-0.000659
(6,6)
6-31g
fci
CCC(CC)C(F)(F)F
PubChem
public-domain (PubChem)
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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4
-531.576839
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-0.000367
(6,6)
6-31g
fci
CCC(CC)C(F)(F)F
PubChem
public-domain (PubChem)
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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5
-531.480497
-531.480154
-0.000344
(6,6)
6-31g
fci
CCC(CC)C(F)(F)F
PubChem
public-domain (PubChem)
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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6
-531.527003
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-0.000435
(6,6)
6-31g
fci
CCC(CC)C(F)(F)F
PubChem
public-domain (PubChem)
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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7
-531.569974
-531.569642
-0.000332
(6,6)
6-31g
fci
CCC(CC)C(F)(F)F
PubChem
public-domain (PubChem)
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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8
-531.60257
-531.602011
-0.000559
(6,6)
6-31g
fci
CCC(CC)C(F)(F)F
PubChem
public-domain (PubChem)
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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9
-531.632657
-531.632387
-0.00027
(6,6)
6-31g
fci
CCC(CC)C(F)(F)F
PubChem
public-domain (PubChem)
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10
-531.415248
-531.414562
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(6,6)
6-31g
fci
CCC(CC)C(F)(F)F
PubChem
public-domain (PubChem)
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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11
-531.377913
-531.377637
-0.000276
(6,6)
6-31g
fci
CCC(CC)C(F)(F)F
PubChem
public-domain (PubChem)
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12
-531.383647
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-0.000388
(6,6)
6-31g
fci
CCC(CC)C(F)(F)F
PubChem
public-domain (PubChem)
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13
-531.635787
-531.635429
-0.000358
(6,6)
6-31g
fci
CC1=C2N=CN=CN2NN1
PubChem
public-domain (PubChem)
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0
-465.289442
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(6,6)
6-31g
fci
CC1=C2N=CN=CN2NN1
PubChem
public-domain (PubChem)
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1
-465.166974
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(6,6)
6-31g
fci
CC1=C2N=CN=CN2NN1
PubChem
public-domain (PubChem)
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2
-465.143623
-465.132549
-0.011074
(6,6)
6-31g
fci
CC1=C2N=CN=CN2NN1
PubChem
public-domain (PubChem)
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3
-465.139015
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(6,6)
6-31g
fci
CC1=C2N=CN=CN2NN1
PubChem
public-domain (PubChem)
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4
-465.022811
-465.014939
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(6,6)
6-31g
fci
CC1=C2N=CN=CN2NN1
PubChem
public-domain (PubChem)
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5
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(6,6)
6-31g
fci
CC1=C2N=CN=CN2NN1
PubChem
public-domain (PubChem)
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6
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(6,6)
6-31g
fci
CC1=C2N=CN=CN2NN1
PubChem
public-domain (PubChem)
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7
-464.998282
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(6,6)
6-31g
fci
CC1=C2N=CN=CN2NN1
PubChem
public-domain (PubChem)
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8
-464.997241
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(6,6)
6-31g
fci
CC1=C2N=CN=CN2NN1
PubChem
public-domain (PubChem)
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9
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(6,6)
6-31g
fci
CC1=C2N=CN=CN2NN1
PubChem
public-domain (PubChem)
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10
-465.143091
-465.13879
-0.004302
(6,6)
6-31g
fci
CC1=C2N=CN=CN2NN1
PubChem
public-domain (PubChem)
[ "C", "C", "C", "N", "C", "N", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
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11
-465.000728
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(6,6)
6-31g
fci
CC1=C2N=CN=CN2NN1
PubChem
public-domain (PubChem)
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12
-464.911924
-464.901735
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(6,6)
6-31g
fci
CC1=C2N=CN=CN2NN1
PubChem
public-domain (PubChem)
[ "C", "C", "C", "N", "C", "N", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
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13
-464.896708
-464.889102
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(6,6)
6-31g
fci
C=C(C)CC(=O)C(C)C
PubChem
public-domain (PubChem)
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0
-385.801778
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(6,6)
6-31g
fci
C=C(C)CC(=O)C(C)C
PubChem
public-domain (PubChem)
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1
-385.648649
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(6,6)
6-31g
fci