Datasets:
oxai4science
/
sagan-mc

Dataset card Data Studio Files Community
2
inchi
stringlengths
10
325
inchikey
stringlengths
27
27
selfies
stringlengths
3
848
smiles
stringlengths
1
320
smiles_scaffold
stringlengths
0
296
formula
stringlengths
0
18
fingerprint_morgan
stringlengths
344
344
num_atoms
int32
1
100
⌀
num_atoms_all
int32
1
302
⌀
num_bonds
int32
0
99
⌀
num_bonds_all
int32
0
301
⌀
num_rings
int32
0
12
num_aromatic_rings
int32
0
7
physchem_mol_weight
float32
1.01
1.66k
physchem_logp
float32
-27.34
39.3
physchem_tpsa
float32
0
416
physchem_qed
float32
0.03
0.95
physchem_h_acceptors
int32
0
21
physchem_h_donors
int32
0
13
physchem_rotatable_bonds
int32
0
97
physchem_fraction_csp3
float32
0
1
mass_spectrum_nist
stringlengths
0
3.51k
complex_ma_score
int32
-1
24
complex_ma_runtime
float32
0
795k
complex_bertz_score
float32
0
1.97k
complex_bertz_runtime
float32
0
0.02
complex_boettcher_score
float32
0
664
complex_boettcher_runtime
float32
0
0.2
synth_sa_score
float32
1
8.71
meta_cas_number
stringlengths
0
438
meta_names
stringlengths
0
6.97k
meta_iupac_name
stringlengths
0
304
meta_comment
stringclasses
18 values
meta_origin
stringclasses
42 values
meta_reference
stringclasses
21 values
split
class label
1 class
InChI=1S/C6H10N2O2/c1-9-5-3-7-4-2-8-10-6(4)5/h2,4-7H,3H2,1H3
ZUSCLEQCTGXLPW-UHFFFAOYSA-N
[C][O][C][C][N][C][C][=N][O][C][Ring1][Branch2][Ring1][Branch1]
COC1CNC2C=NOC12
C1=NOC2CCNC12
C6H10N2O2
AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAgIAAAAAAQAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAEAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAQAAAAAAAAgAAAAAAAAAAAEAIAgAAAAAAAAAAAAgAAAAAAgAAAABAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAQAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAQAAAAAAIAQAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
11
21
2
0
142.070007
-0.6422
42.849998
0.529145
4
1
1
0.833333
8
0.005881
159.826813
0.000671
167.447861
0.002757
5.103156
GDB10_2.2M_Full
0train
InChI=1S/C7H10N2O/c1-2-4-5-3-6(4)8-9-7(5)10/h2,4-6,8H,1,3H2,(H,9,10)
QZYGSGKXXUQAPA-UHFFFAOYSA-N
[C][=C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][N][Ring1][#Branch1]
C=CC1C2CC1C(=O)NN2
O=C1NNC2CC1C2
C7H10N2O
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10
20
11
21
3
0
138.080002
-0.1885
41.130001
0.493061
2
2
1
0.571429
8
0.007204
199.782791
0.000717
129.274673
0.002843
5.557315
GDB10_2.2M_Full
0train
InChI=1S/C10H12/c1-7-5-9-4-3-8(2)10(9)6-7/h3,5-6,10H,4H2,1-2H3
XFXSHQJUWOGQMG-UHFFFAOYSA-N
[C][C][=C][C][C][Branch1][C][C][=C][C][C][Ring1][=Branch1][=C][Ring1][=Branch2]
CC1=CC2C(C)=CCC2=C1
C1=CC2C=CCC2=C1
C10H12
AAAAAAAAAAIAABAAACAAAAQAAAAACAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAABAAAAAAAQEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAIAAQAAAAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAA==
10
22
11
23
2
0
132.089996
2.8389
0
0.444474
0
0
0
0.4
5
0.048001
251.211868
0.000774
71.094734
0.002839
4.394173
GDB10_2.2M_Full
0train
InChI=1S/C6H11NO3/c7-4-2-10-5-3(1-8)6(4,5)9/h3-5,8-9H,1-2,7H2
QWVBOAPSWCXZRN-UHFFFAOYSA-N
[N][C][C][O][C][C][Branch1][Ring1][C][O][C][Ring1][Branch2][Ring1][Branch1][O]
NC1COC2C(CO)C12O
C1CC2CC2O1
C6H11NO3
AAAAAAAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAQAAAAAAAABAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAEAAAIQAIAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAAAAAAABQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAA==
10
21
11
22
2
0
145.070007
-1.9343
75.709999
0.401254
4
3
1
1
5
0.017859
157.071915
0.000725
139.097992
0.002802
5.052987
GDB10_2.2M_Full
0train
InChI=1S/C4H6N2O/c1-4(7)2-5-6-3-4/h2-3,7H,1H3
SQFISOQQVWBFTB-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][=N][N][=C][Ring1][=Branch1]
CC1(O)C=NN=C1
C1=NN=CC1
C4H6N2O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAAAAEgAAAAAAAAAIAAAABAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7
13
7
13
1
0
98.050003
-0.1924
44.950001
0.448012
3
1
0
0.5
6
0.004247
111.651482
0.000596
61.137337
0.001307
4.695864
GDB10_2.2M_Full
0train
InChI=1S/C4H9N3O2S/c1-7-3-4(7)2-5-6-10(4,8)9/h5-6H,2-3H2,1H3
BWAOLKKQCLIUPG-UHFFFAOYSA-N
[C][N][C][C][Ring1][Ring1][C][N][N][S][Ring1][Branch1][=Branch1][C][=O][=O]
CN1CC11CNNS1(=O)=O
O=S1(=O)NNCC12CN2
C4H9N3O2S
AAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAIAAACAACAAAAAAAQAAAAAAAAAAABAAAAAAABAAAAAAAABAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAQAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAg==
10
19
11
20
2
0
163.039993
-1.9343
61.209999
0.408071
4
2
0
1
9
0.006858
261.67627
0.000674
187.412018
0.002573
5.806888
GDB10_2.2M_Full
0train
InChI=1S/C14H27NO2/c1-5-8-15-10-11(17-4)9-13(15)12(6-2)14(16)7-3/h11-13H,5-10H2,1-4H3
OFUXKKHXFWUXSS-UHFFFAOYSA-N
[C][C][C][N][C][C][Branch1][S][C][C][Ring1][Branch1][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][O][C]
CCCN1CC(CC1C(CC)C(=O)CC)OC
C1CCNC1
C14H27NO2
AgAAgAAAAAAAAAEAAACAAACAAAAAAIIAAAAAAAAAAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAIAAAAAAAABIAAEAAAAgAAAAAAAAQAAECAAgAAAAAAAAAAAAgAAAAAAgAAAAAAAABAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAgAIAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAhAgAAAAAAAAAAAAAAAAQAQAAA==
17
44
17
44
1
0
241.199997
2.491
29.540001
0.685617
3
0
7
0.928571
10
0.190816
242.376709
0.00101
180.725555
0.006449
3.889397
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H10O3/c8-4-6-7-5(10-7)2-1-3-9-6/h1,3,5-8H,2,4H2
ZNPAZSMBAXKESW-UHFFFAOYSA-N
[O][C][C][O][C][=C][C][C][O][C][Ring1][Branch2][Ring1][Ring1]
OCC1OC=CCC2OC12
C1=COCC2OC2C1
C7H10O3
AAAABAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAQAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAEAAAEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAAAAEAAAAAAAAAAAAAABAAAAAAAAAIAAAAAAAAAgAAAAAAAgAAAAAAAAAAAAAAACAAAA==
10
20
11
21
2
0
142.059998
0.0487
41.990002
0.525802
3
1
1
0.714286
6
0.00947
154.930206
0.000663
137.888718
0.002849
4.440957
GDB10_2.2M_Full
0train
InChI=1S/C7H10N2O/c1-3-7-6(2)4-10-5-8-9-7/h3,5-6H,1,4H2,2H3
RYBUYFHHOZSJRB-UHFFFAOYSA-N
[C][C][C][O][C][=N][N][=C][Ring1][#Branch1][C][=C]
CC1COC=NN=C1C=C
C1=NN=COCC1
C7H10N2O
AAAAAAAAAAAAAAAAAAAAAAAYAgAAAAAAAAAAAAgAAAAAQAAAAAAAAAAAAAAAAAAEAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAACAAAAAAACAAAAAAAABAABAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAAAAAiAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAA==
10
20
10
20
1
0
138.080002
1.223
33.950001
0.536075
3
0
1
0.428571
8
0.004753
184.045135
0.000843
126.029564
0.002669
5.125427
GDB10_2.2M_Full
0train
InChI=1S/C7H12N2O/c1-7-5-9(8-2)6(7)3-4-10-7/h6H,2-5H2,1H3
JDQYSQQIHXESNB-UHFFFAOYSA-N
[C][C][C][N][Branch1][Ring1][N][=C][C][Ring1][=Branch1][C][C][O][Ring1][=Branch2]
CC12CN(N=C)C1CCO2
C1CC2NCC2O1
C7H12N2O
AAAAAAAAAEAAAAAAAAAAAQgAAAAAACEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAEAAAAAAAAAIAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAEAAAAAAAAAAAAoAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIABAAAAAAAIAAAAABAAIAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
11
23
2
0
140.089996
0.4652
24.83
0.494347
3
0
1
0.857143
8
0.008338
170.989044
0.000708
144.918533
0.002812
5.021386
GDB10_2.2M_Full
0train
InChI=1S/C6H11N3S/c1-3-5-4(2-7)8-6(10)9(3)5/h3-5H,2,7H2,1H3,(H,8,10)
GCSQVJBNUZNEAX-UHFFFAOYSA-N
[C][C][C][C][Branch1][Ring1][C][N][N][C][=Branch1][C][=S][N][Ring1][=Branch2][Ring1][Branch2]
CC1C2C(CN)NC(=S)N12
S=C1NCC2CN12
C6H11N3S
AAAAAAAAAAAAAAEAAgAAAAAAAQAAAAAAAAAAAAAAAACAAAAAACAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAACAAAAAAAAgAAAAAAgAAAAAAgAAAAAAAAQAAAhAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAA==
10
21
11
22
2
0
157.070007
-0.7255
41.060001
0.388991
2
2
1
0.833333
7
0.010736
191.431946
0.000717
163.412018
0.00287
4.874255
GDB10_2.2M_Full
0train
InChI=1S/C13H28N4/c1-4-16-12-11(7-15-3)17-9-13(12,8-14)6-5-10(17)2/h10-12,15-16H,4-9,14H2,1-3H3
MPGBPKGGGASBHA-UHFFFAOYSA-N
[C][C][N][C][C][Branch1][Ring2][C][N][C][N][C][C][Ring1][Branch2][Branch1][Ring1][C][N][C][C][C][Ring1][Branch2][C]
CCNC1C(CNC)N2CC1(CN)CCC2C
C1CC2CCN(C1)C2
C13H28N4
IAAAAAAAAAAAAAEACAACAAAAAAAAAAABAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAEAAAAAAAAAQACAAAAAAAAAAAAAAAAAAAECAAAAABAAwAAAAAAgAAAAAEgAAAAAAAAAAAgAAAQQIAAAAAAAAAAAAAAAAAAAAACAAIAAAAAAAAAAEAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAIAAAAQAAAAAAAAAAAAAAAAAgBAAAAAAAAAAAAAAAAAAACAAAAEAAAAAAIAAAAAAAAAACAACAABAAAAAA==
17
45
18
46
2
0
240.229996
-0.0045
53.32
0.632876
4
3
5
1
8
1.455606
257.804016
0.001047
203.189957
0.006622
5.585952
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H9NO2/c8-4-5-1-2-7(10-5)3-6(7)9/h5-6,9H,1-3H2
LLBVZEONJIYCIH-UHFFFAOYSA-N
[O][C][C][C][Ring1][Ring1][C][C][C][Branch1][Ring2][O][Ring1][Branch1][C][#N]
OC1CC11CCC(O1)C#N
C1COC2(C1)CC2
C7H9NO2
AAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAhAAAAAAQAAAAAAABAABAAIACAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEEAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAAABAIAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
11
20
2
0
139.059998
0.19238
53.25
0.520956
3
1
0
0.857143
6
0.013933
198.27301
0.000793
136.343109
0.003071
5.202081
GDB10_2.2M_Full
0train
InChI=1S/C11H14O/c1-3-4-5-10-6-8-11(12-2)9-7-10/h4-9H,3H2,1-2H3/b5-4+
XDQBFRZHMLRPGN-SNAWJCMRSA-N
[C][C][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
CC/C=C/c1ccc(OC)cc1
c1ccccc1
C11H14O
AAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQgAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAADAAABAAAAAAAAAACAAAAAAAIAAAgAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAEAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAACAA==
12
26
12
26
1
1
162.100006
3.1184
9.23
0.663146
1
0
3
0.272727
7
0.016586
246.211548
0.000933
79.019547
0.003347
1.719857
1-[(E)-but-1-enyl]-4-methoxybenzene;1-but-1-enyl-4-methoxybenzene;1-[(E)-but-1-enyl]-4-methoxy-benzene;1-but-1-enyl-4-methoxy-benzene;NSC74652;trans-p-(1-Butenyl)-anisole;1-[(1E)-1-Butenyl]-4-methoxybenzene;Benzene, 1-(1-butenyl)-4-methoxy-, trans-
1-[(E)-but-1-enyl]-4-methoxybenzene;1-but-1-enyl-4-methoxybenzene
NIST_Full
0train
InChI=1S/C6H9/c1-3-5-6-4-2/h4-5H,1,6H2,2H3
UMSDJGMSYYVRDN-UHFFFAOYSA-N
[C][=C][=C][C][CH1][C]
C=C=CC[CH]C
C6H9
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAABABAAAAAEAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQBAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6
15
5
14
0
0
81.07
1.94179
0
0.445483
0
0
2
0.333333
4
0.004019
56.43856
0.000602
32.169926
0.00144
4.797451
RAD-6
0train
InChI=1S/C13H22N2O2/c1-8-10-12(9-6-14-7-15-11(8)9)17-5-3-4-13(10,2)16/h7-12,16H,3-6H2,1-2H3,(H,14,15)
BCHUMVHEYROHTO-UHFFFAOYSA-N
[C][C][C][N][C][=N][C][C][Ring1][=Branch1][C][O][C][C][C][C][Branch1][C][C][Branch1][C][O][C][Ring1][S][Ring1][=Branch2]
CC1C2NC=NCC2C2OCCCC(C)(O)C12
C1=NCC2C(CC3CCCCOC32)N1
C13H22N2O2
AAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAIABAAAAAAAAAAAAAAAAAAAAABgAEAEAAAAAAACAAAAAAAAAAAAAAAEAAAAAAAAAAAABAAAAAAAEAAAAAAAAAQAABAAAAAAAAAIQAAAAAAAAAAAAAAAAAAEAAAEAgAAAAAAAAAggQAAAAEgAAAAAAAAQAAAAABAQAAAAAAAAAAAAAAQAABAAAgCAAAAAAAAAAAAAAAAAAAACAAAAAAAAgAAAAAAAAAAgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAiAAAAAAAAAAQAAgAAQAAAAAAAAAAA==
17
39
19
41
3
0
238.169998
0.7986
53.849998
0.656091
4
2
0
0.923077
10
1.946788
329.381165
0.001143
210.049118
0.006907
5.158855
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H10N2O2/c1-8-10-5-2-3-9-6(5)4-7/h2-3,5-6H,1,4,7H2
MKFFCOHLRLKPMO-UHFFFAOYSA-N
[N][C][C][O][C][=C][C][Ring1][Branch1][O][N][=C]
NCC1OC=CC1ON=C
C1=COCC1
C6H10N2O2
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAAAAQAAAAAAAEAAACAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAgAAACAAAAAAAAAAgAAAAABkAAAAAAAAACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAgAAAAAABAAAAAAIAAAAAAAAAAAAAAAAABAwAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
10
20
1
0
142.070007
-0.1416
56.84
0.440407
4
1
3
0.5
8
0.004898
146.683243
0.000662
146.464157
0.002749
4.878662
GDB10_2.2M_Full
0train
InChI=1S/C8H12O2/c1-9-7-5-3-4-6-8(7)10-2/h5-6H,3-4H2,1-2H3
OOZJWBQOZQAWNF-UHFFFAOYSA-N
[C][O][C][=C][C][C][C][=C][Ring1][=Branch1][O][C]
COC1=CCCC=C1OC
C1=CCCC=C1
C8H12O2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAIAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAABAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAYAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
10
22
1
0
140.080002
1.8408
18.459999
0.582313
2
0
2
0.5
6
0.007382
148.096405
0.000637
55.509773
0.001716
2.970697
2,3-dimethoxycyclohexa-1,3-diene
2,3-dimethoxycyclohexa-1,3-diene
GDB10_2.2M_Full
0train
InChI=1S/C6H10N2O2/c1-4(7)8-2-6(10)5(8)3-9/h5,7,9H,2-3H2,1H3
RDWSCSAYMHKDDC-UHFFFAOYSA-N
[C][C][=Branch1][C][=N][N][C][C][=Branch1][C][=O][C][Ring1][Branch1][C][O]
CC(=N)N1CC(=O)C1CO
O=C1CNC1
C6H10N2O2
AAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAQAABBAAAAAAAAAAABAAAAAAAAAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAABAAAAAAAAAECAAAAAAAAAAAAAAAoAAAAAAgAAAAAACUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAA==
10
20
10
20
1
0
142.070007
-0.77083
64.389999
0.372983
3
2
1
0.666667
7
0.006023
170.586624
0.000682
137.93483
0.002733
3.781107
GDB10_2.2M_Full
0train
InChI=1S/C13H26N4/c1-8-3-4-13(7-14)12(2)5-9(6-16-12)10(15)11(8)17-13/h8-11,16-17H,3-7,14-15H2,1-2H3
YSEWFBIRHJQDGO-UHFFFAOYSA-N
[C][C][C][C][C][Branch1][Ring1][C][N][N][C][Ring1][Branch2][C][Branch1][C][N][C][C][N][C][Ring1][O][Branch1][C][C][C][Ring1][=Branch1]
CC1CCC2(CN)NC1C(N)C1CNC2(C)C1
C1CC2CC3CNC(C3)C(C1)N2
C13H26N4
AAAAAACAAAAgAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEEAAAAAAAAAAEAAAAAAAAAAIAAAABACAAIAAAAAAAAAAAIAgAAAAAAAAACAAAAAAAAQAQAEAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAgAAAABEgAAAAAAAAQAAAAAAAQIAAAAAAAAAAAAACAABAAAACACIAAAAABAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAQAAAAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
43
19
45
3
0
238.220001
-0.2189
76.099998
0.509407
4
4
1
1
8
5.241871
320.541321
0.001217
210.392456
0.006898
6.586472
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H7NO3/c8-4-6(10)7-3-1-2-5(7)9/h1-2,8H,3-4H2
MJZPHAYRZKMWBT-UHFFFAOYSA-N
[O][C][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][=O]
OCC(=O)N1CC=CC1=O
O=C1C=CCN1
C6H7NO3
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAEAQAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAgAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAgAAAAAAAAAAAAAAACAAAQAAAAAABAAAAAAAAAAAAAQAAAAAAEAAACAAAAAAABAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAgABAAAAAAAAAAAAAAAAAAAA==
10
17
10
17
1
0
141.039993
-1.0963
57.610001
0.504131
3
1
1
0.333333
6
0.006206
197.169617
0.000697
153.29097
0.00264
3.162495
GDB10_2.2M_Full
0train
InChI=1S/C15H26N2O2/c1-12(18)17(14-10-6-3-7-11-14)15(19)16-13-8-4-2-5-9-13/h13-14H,2-11H2,1H3,(H,16,19)
KSYCMDUQWWSFNO-UHFFFAOYSA-N
[C][C][=Branch1][C][=O][N][Branch1][=C][C][Branch1][C][O][=N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
CC(=O)N(C(O)=NC1CCCCC1)C1CCCCC1
C(=NC1CCCCC1)NC1CCCCC1
C15H26N2O2
BAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAIAAAAAAAQAAAAAgAAAAAAAAAAIAABAAAAAAAAAAAIAAAAAAAAAAAAIACAAAAIAAAAAACBAAAAEAAAAAAAAAAAAAAAAoQAAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAABACAAAEAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
19
45
20
46
2
0
266.200012
3.4143
52.900002
0.6148
2
1
2
0.866667
11
7.114027
329.037262
0.001199
184.088455
0.007092
2.878308
42965-13-9
N-cyclohexyl-N-(cyclohexylcarbamoyl)acetamide;N-cyclohexyl-N-[(cyclohexylamino)-oxomethyl]acetamide;N-cyclohexyl-N-(cyclohexylcarbamoyl)ethanamide;42965-13-9;1-Acetyl-1,3-dicyclohexylurea;Acetamide, N-cyclohexyl-N-((cyclohexylamino)carbonyl)-;BRN 2653965;N(sup 1)-Acetylcyclohexyl-N(sup 2)-cyclohexylurea;Urea, 1-acetyl-1,3-dicyclohexyl-;Oprea1_196602;Oprea1_841722
N-cyclohexyl-N-(cyclohexylcarbamoyl)acetamide
NIST_Full
0train
InChI=1S/C11H21N3/c1-2-3-4-5-9-11(12)7-14-6-8(14)10(11)13-9/h8-10,13H,2-7,12H2,1H3
OCICIDAONZWKAF-UHFFFAOYSA-N
[C][C][C][C][C][C][N][C][C][C][N][Ring1][Ring1][C][C][Ring1][Branch2][Ring1][=Branch1][N]
CCCCCC1NC2C3CN3CC12N
C1NC2C1CN1CC21
C11H21N3
AAAAAAAAAAAAAEEAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAYAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAgAAIAABAAAAAAAAAAAAAAAAAAAAAEIAAAAAAAABAgAAACBAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAIAAAAAAAAAACAAAAAAAAAACAA==
14
35
16
37
3
0
195.169998
0.3024
41.060001
0.500684
3
2
4
1
8
0.379512
242.687149
0.000967
187.902237
0.005329
4.897601
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H11N3O/c1-9-3-6(4-9)2-7-5(10)8-6/h2-4H2,1H3,(H2,7,8,10)
ZQHWTWBYAXGYIG-UHFFFAOYSA-N
[C][N][C][C][Branch1][Ring2][C][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][Ring1][#Branch1]
CN1CC2(C1)CNC(=O)N2
O=C1NCC2(CNC2)N1
C6H11N3O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAIAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAACAAAAAAAAAAAAABAAAAAAABAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAAAAECAAAAAAAQAAAAAAAAAAAAAEgAAAAAAAAQAAAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAEAAAAAAAAAAAAAAAAQAAAAAAAAAAAAA==
10
21
11
22
2
0
141.089996
-1.0166
44.369999
0.453453
2
2
0
0.833333
7
0.010401
183.431946
0.000734
137.712769
0.002767
4.074906
GDB10_2.2M_Full
0train
InChI=1S/C6H9N3O/c7-6(8)9-2-1-5(3-9)4-10/h1-2,4-5H,3H2,(H3,7,8)
PRNYIRIETLRIOR-UHFFFAOYSA-N
[N][C][=Branch1][C][=N][N][C][C][Branch1][Ring1][C][=O][C][=C][Ring1][#Branch1]
NC(=N)N1CC(C=O)C=C1
C1=CNCC1
C6H9N3O
AAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAABAAAAAAAAIAAAAAAAAAIAAACAAAAAAAAAAAAABAECAAAAAAAAAAAAQAAgAAAAAAAAAKAAAAQAAAAEAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAgAAAAAAEAAAAAAAAAAAAAAAQAAAAA==
10
19
10
19
1
0
139.070007
-0.47573
70.18
0.292757
2
2
1
0.333333
9
0.004514
187.431946
0.000736
116.503494
0.002801
4.676911
GDB10_2.2M_Full
0train
InChI=1S/C5H9N3O/c1-8-3-5(2-6-5)4(9)7-8/h6H,2-3H2,1H3,(H,7,9)
WXJQQEZQKWNEGO-UHFFFAOYSA-N
[C][N][C][C][Branch1][Branch1][C][N][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][Branch2]
CN1CC2(CN2)C(=O)N1
O=C1NNCC12CN2
C5H9N3O
AAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAABBAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAQAAAAAAEgAAAAIQAAQAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
18
10
19
2
0
127.07
-1.695
54.279999
0.381485
3
2
0
0.8
7
0.505881
173.041916
0.000886
153.52655
0.002449
4.927961
GDB10_2.2M_Full
0train
InChI=1S/C11H14N2O4/c1-3-6(4-14)13-10-7-5(2)8(15)11(17-10)16-9(7)12/h4-7,11-12H,3H2,1-2H3
QQPNURIWKOPFSB-UHFFFAOYSA-N
[C][C][C][Branch1][Ring1][C][=O][N][=C][O][C][O][C][=Branch1][C][=N][C][Ring1][#Branch1][C][Branch1][C][C][C][Ring1][Branch2][=O]
CCC(C=O)N=C1OC2OC(=N)C1C(C)C2=O
N=C1OC2OC(=N)C1CC2=O
C11H14N2O4
AgAAAAAAAAAAAAEAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAQAAABAIAAAAAAAAAAAAAEAAAQAAAAAAAAEAAEIAAAAAQAAAAAAAAAAiAAQAABAEAAABAAAAAIAAAQAAAAAAAAAAAAAAAQAAAAEAAAAAAAAAACAAAAAgAAAAQAAgAAAAAAgAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAgAAAAACAAAAAEAAAAABAAAAAAAAAAACAAAAAAAAAAAAAAAAEAAAAAAAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
31
18
32
3
0
238.100006
0.54757
88.809998
0.726858
6
1
3
0.636364
12
0.29539
400.275604
0.001078
250.160141
0.006801
6.1675
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H9NO2/c1-2-3-4-6-5-10-8-7(6)9/h2,5H,1,3-4H2,(H,8,9)
VRXXNXXEVPGHHV-UHFFFAOYSA-N
[C][=C][C][C][C][=C][O][N][C][Ring1][Branch1][=O]
C=CCCC1=CONC1=O
O=c1cco[nH]1
C7H9NO2
ACAAAAAAAAAAAAEAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAQACAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAABAAAAAAAAAQAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAEAIABAABAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAABAACAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAABAAAAAAAAAAAA==
10
19
10
19
1
1
139.059998
1.0865
46
0.636837
2
1
3
0.285714
8
0.005001
217.13562
0.000697
109.611267
0.002808
3.679585
GDB10_2.2M_Full
0train
InChI=1S/C8H10O2/c1-6-5-7(2)10-8(6)3-4-9/h3-5,9H,1-2H3
NYNYBGQHFIQGPS-UHFFFAOYSA-N
[C][C][=C][C][Branch1][C][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][O]
CC1=CC(C)=C(O1)C=CO
c1ccoc1
C8H10O2
AAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAEAAABAAAAAAAAAAAAAAAAAAIAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAgAAAAAAAAAAAAAAAAAABCAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAQAAAAEAAAAAAAAAAAAAAEAEAAAAQAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
10
20
1
1
138.070007
2.42514
33.369999
0.604381
2
1
1
0.25
5
0.008449
245.760315
0.00069
97.849625
0.002807
3.448362
GDB10_2.2M_Full
0train
InChI=1S/C13H16N2O2/c1-8-2-3-9-4-11-6-15(11)12(13(8)9)5-10(7-16)14-17/h4,7,11-12,17H,2-3,5-6H2,1H3
GKGGGTRTYRVKFX-UHFFFAOYSA-N
[C][C][=C][C][Branch1][=Branch2][C][C][Branch1][Ring1][C][=O][=N][O][N][C][C][Ring1][Ring1][C][=C][Ring1][=N][C][C][Ring1][S]
CC1=C2C(CC(C=O)=NO)N3CC3C=C2CC1
C1=C2CCC=C2CN2CC12
C13H16N2O2
IAAAAAAAAAAAAAEIAAAEAAAAAAAAAAAAAAAAACAAAAAAAAAAAAEAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAABAAAAAABAAAAABAAAAAICAIAAAAAAAAAIAAAAAACAAAAAAAACAAQECAAAAAAAAAIAAQAAgAAAgAAgAAAAAAAEAAAAAAAAAAAAAAAAACAAAAAAAIAAAAAAgAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABBAAAAAAAAAAAAAAAAACAAAAAEAAQAAAAAAQAAAAAAAAAAAAAAAgAAAAAIAAAEAAAACAAAAAAAAAAAAA==
17
33
19
35
3
0
232.119995
1.5087
52.669998
0.263696
4
1
3
0.538462
11
0.532324
462.039917
0.00112
215.751862
0.007126
5.117668
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H7/c1-3-6-4-5(6)2/h5H,1-2,4H2
OZLDGSOZTOXGGU-UHFFFAOYSA-N
[CH2][C][C][C][Ring1][Ring1][=C][=C]
[CH2]C1CC1=C=C
C=C1CC1
C6H7
AAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAQAAA==
6
13
6
13
1
0
79.050003
1.55169
0
0.386325
0
0
0
0.333333
5
0.003853
105.206718
0.000564
34.169926
0.001416
5.584157
RAD-6
0train
InChI=1S/C9H18/c1-8(2)6-5-7-9(3)4/h6,9H,5,7H2,1-4H3
JDJYGSMZGYTCML-UHFFFAOYSA-N
[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C]
CC(C)=CCCC(C)C
C9H18
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAACAAAAAAAAAACAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAABAAAAAAAAIAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAABAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAA==
9
27
8
26
0
0
126.139999
3.3888
0
0.508377
0
0
3
0.777778
5
0.265796
84.211433
0.000852
35.339851
0.002091
2.250457
2,6-dimethylhept-2-ene;2,6-Dimethyl-2-heptene;2-Heptene, 2,6-dimethyl-
2,6-dimethylhept-2-ene
NIST_Full
0train
InChI=1S/C14H30N2O/c1-6-12-8-14(15,9-17)11(4)13(5,7-2)16-10(12)3/h10-12,16-17H,6-9,15H2,1-5H3
KHCWZNKUQKHEAP-UHFFFAOYSA-N
[C][C][C][C][C][Branch1][C][N][Branch1][Ring1][C][O][C][Branch1][C][C][C][Branch1][C][C][Branch1][Ring1][C][C][N][C][Ring1][=C][C]
CCC1CC(N)(CO)C(C)C(C)(CC)NC1C
C1CCCNCC1
C14H30N2O
AAAAAAAAABAAAAEAAAAAAAAAAAAAAAAAQAAAQAQAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAEAAAAAAAAhAAAAggAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAIgAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAABCAABAAAACAgAAAAgAIAAAAAAAAgAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAA==
17
47
17
47
1
0
242.240005
1.889
58.279999
0.708136
3
3
3
1
8
0.558914
258.60675
0.00103
170.121048
0.006238
4.952453
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H11N3/c8-5-2-1-4-3-6(9)10-7(4)5/h1-2,4-5,7H,3,8H2,(H2,9,10)
XJANMNKBMQQJKE-UHFFFAOYSA-N
[N][C][C][=C][C][C][C][=Branch1][C][=N][N][C][Ring1][=Branch2][Ring1][=Branch1]
NC1C=CC2CC(=N)NC12
N=C1CC2C=CCC2N1
C7H11N3
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAQAAAACAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAgAAACAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAgAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAgAAAAAAAAAACAA==
10
21
11
22
2
0
137.100006
-0.16113
61.900002
0.406126
2
3
0
0.571429
7
0.009102
197.027893
0.000738
122.689713
0.002948
5.256547
GDB10_2.2M_Full
0train
InChI=1S/C11H12N4O/c1-4-2-5-8-10(13-8)7-6(3-16)14-15-11(7)9(5)12-4/h2-4,8-10,12-13H,1H3,(H,14,15)
IFYXDJHYJJQKJV-UHFFFAOYSA-N
[C][C][N][C][C][=Branch1][Ring2][=C][Ring1][Branch1][C][N][C][Ring1][Ring1][C][=C][Branch1][Branch2][N][N][=C][Ring1][O][Ring1][Branch1][C][=O]
CC1NC2C(=C1)C1NC1C1=C(NN=C21)C=O
C1=C2C(NC1)c1n[nH]cc1C1NC21
C11H12N4O
AAEAEAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAEAAAgAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAQEAAAAAAAAAIBAAQAAgAAAAAggAAAAAAAAQAAgQAAAAQAAAAAAAAAAAAQAAAAAAAACQAAAAAAAAAABAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAABAAAEAEAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAgAgAAAAAAAAAAAAAAAAABAAAAAAAA==
16
28
19
31
4
1
216.100006
0.2079
79.720001
0.355936
4
3
1
0.454545
11
2.163258
518.05426
0.001185
241.869644
0.00668
5.381408
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H17N/c1-5(2)7(8)6(3)4/h5-7H,8H2,1-4H3
FATQVQVMXNESGD-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][Branch1][C][N][C][Branch1][C][C][C]
CC(C)C(N)C(C)C
C7H17N
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABBAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
8
25
7
24
0
0
115.139999
1.6257
26.02
0.581225
1
1
2
1
4
0.005397
49.407166
0.00058
30.153631
0.001354
2.575659
4083-57-2
2,4-dimethylpentan-3-amine;(1-isopropyl-2-methyl-propyl)amine;4083-57-2;1-Isopropyl-2-methylpropylamine;3-Amino-2,4-dimethylpentane;3-Pentanamine, 2,4-dimethyl-;EINECS 223-809-2
2,4-dimethylpentan-3-amine
GDB10_2.2M_Full
0train
InChI=1S/C9H14O/c1-9-4-6(5-9)8-7(9)2-3-10-8/h6-8H,2-5H2,1H3
QNBJEXIPTADHIJ-UHFFFAOYSA-N
[C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][O][C][C][C][Ring1][=Branch2][Ring1][Branch1]
CC12CC(C1)C1OCCC21
C1CC2C3CC(C3)C2O1
C9H14O
AAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIAAAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAAEAAAAAAAIAAAAAAAAAAAAIAQAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgBAAAAAAAIAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
12
26
4
0
138.100006
1.8214
9.23
0.495864
1
0
0
1
6
0.083304
169.567078
0.000815
91.774437
0.002687
4.847335
GDB10_2.2M_Full
0train
InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9+/m0/s1
AHDDRJBFJBDEPW-DTWKUNHWSA-N
[O][=C][Branch1][C][O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]
O=C(O)[C@@H]1C[C@H]1c1ccccc1
c1ccc(C2CC2)cc1
C10H10O2
AAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAhEAAAAAAQAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAgAAQAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
12
22
13
23
2
1
162.070007
1.8747
37.299999
0.720391
1
1
2
0.3
##TITLE=trans-2-Phenyl-1-cyclopropanecarboxylic acid ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-7150 ##OWNER=NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. ##CAS REGISTRY NO=939-90-2 ##$NIST MASS SPEC NO=228022 ##MOLFORM=C10 H10 O2 ##MW=162 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=14 ##LASTX=164 ##FIRSTY=10 ##MAXX=164 ##MINX=14 ##MAXY=9999 ##MINY=10 ##NPOINTS=107 ##PEAK TABLE=(XY..XY) 14,10 15,20 17,30 18,109 26,60 27,299 28,229 29,70 31,30 37,50 38,209 39,1309 40,119 41,149 42,30 43,80 44,70 45,269 47,10 49,30 50,479 51,1129 52,249 53,80 54,10 55,169 56,239 57,359 58,169 59,20 60,30 61,90 62,339 63,899 64,219 65,839 66,80 67,20 68,30 69,30 71,20 72,20 73,40 74,199 75,199 76,189 77,929 78,459 79,619 80,50 81,10 83,10 84,80 85,50 86,80 87,109 88,70 89,779 90,249 91,2699 92,229 93,20 94,30 98,20 99,10 101,40 102,289 103,329 104,119 105,439 106,40 107,2079 108,159 109,10 110,10 111,10 113,60 114,80 115,5279 116,2879 117,9999 118,1069 119,90 120,309 121,40 122,169 123,10 127,119 128,30 129,30 130,10 131,50 132,10 133,80 134,40 135,50 143,40 144,1929 145,379 146,40 147,99 148,10 160,20 161,289 162,4489 163,499 164,60 ##END=
9
0.276898
291.966705
0.001133
103.28421
0.003572
2.397741
939-90-2
(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;(1R,2R)-2-phenyl-1-cyclopropanecarboxylic acid;939-90-2;NSC40846;P22354_ALDRICH;78350_FLUKA;trans-2-Phenylcyclopropane-1-carboxylic acid;C15419
(1R,2R)-2-phenylcyclopropane-1-carboxylic acid
NIST_Full
0train
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9+
ALSTYHKOOCGGFT-MDZDMXLPSA-N
[C][C][C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][O]
CCCCCCCC/C=C/CCCCCCCCO
C18H36O
AAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAIAAAAAACAAAAAAAAAAACAAAAAAAAACAAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
19
55
18
54
0
0
268.279999
6.0162
20.23
0.284425
1
1
15
0.888889
##TITLE=9-Octadecen-1-ol, (E)- ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-IW-4093 ##OWNER=NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. ##CAS REGISTRY NO=506-42-3 ##$NIST MASS SPEC NO=237269 ##MOLFORM=C18 H36 O ##MW=268 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=15 ##LASTX=269 ##FIRSTY=10 ##MAXX=269 ##MINX=15 ##MAXY=9999 ##MINY=10 ##NPOINTS=119 ##PEAK TABLE=(XY..XY) 15,10 17,10 18,30 26,30 27,679 28,199 29,1889 30,50 31,1129 32,10 38,10 39,669 40,139 41,5649 42,1029 43,4629 44,249 45,139 51,30 52,30 53,529 54,3619 55,8879 56,2259 57,3219 58,169 59,30 65,139 66,769 67,6299 68,5259 69,5809 70,1689 71,1309 72,119 73,60 77,109 78,40 79,509 80,589 81,5999 82,9999 83,4949 84,879 85,749 86,109 87,20 91,60 92,10 93,179 94,309 95,5009 96,7819 97,3009 98,539 99,199 100,40 101,10 105,10 107,70 108,129 109,2599 110,2969 111,1069 112,249 113,70 114,20 121,60 122,129 123,1519 124,1849 125,459 126,139 127,40 135,30 136,80 137,909 138,1049 139,199 140,80 141,30 149,10 150,10 151,329 152,539 153,99 154,60 155,10 165,159 166,329 167,60 168,80 169,20 179,99 180,239 181,50 182,40 183,10 193,139 194,289 195,40 196,10 207,80 208,149 209,30 221,50 222,289 223,60 224,20 235,10 248,10 249,10 250,1409 251,289 252,30 266,10 267,10 268,50 269,20 ##END=
6
0.558344
174.529099
0.001176
117.509773
0.00912
2.0673
26446-12-8;506-42-3;593-47-5
octadec-9-en-1-ol;(E)-octadec-9-en-1-ol;26446-12-8;506-42-3;593-47-5;EINECS 208-037-6;trans-9-Octadecenol;EINECS 247-696-4;Octadecen-1-ol;9-Octadecenol;EINECS 209-791-9;E4752_SIGMA;9-Octadecen-1-ol, (E)-;9-Octadecen-1-ol, trans-;Elaidyl alcohol;NSC72786;trans-9-Octadecen-1-ol;(E)-Octadec-9-enol;AI3-15841;NCIOpen2_003548
octadec-9-en-1-ol;(E)-octadec-9-en-1-ol
NIST_Full
0train
InChI=1S/C6H11N3O/c1-2-3-6(10)4-8-5-9-7/h1,5-6,10H,3-4,7H2,(H,8,9)
IJVSENOFLZDFQC-UHFFFAOYSA-N
[N][N][=C][N][C][C][Branch1][C][O][C][C][#C]
NN=CNCC(O)CC#C
C6H11N3O
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9
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3
3
4
0.5
8
0.494063
138.418579
0.00083
101.841713
0.002816
4.629619
GDB10_2.2M_Full
0train
InChI=1S/C6H11N3O/c1-6(2,10)3-9-4-7-8-5-9/h4-5,10H,3H2,1-2H3
JJPSLKSTLZRRPL-UHFFFAOYSA-N
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CC(C)(O)CN1C=NN=C1
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10
21
10
21
1
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141.089996
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4
1
2
0.666667
8
0.004887
187.257889
0.000726
86.425049
0.002115
3.22268
GDB10_2.2M_Full
0train
InChI=1S/C5H9N3O2/c1-2-8(5(6)10)3-7-4-9/h3-4H,2H2,1H3,(H2,6,10)
RNRXBKQMRKXBMV-UHFFFAOYSA-N
[C][C][N][Branch1][Branch1][C][=N][C][=O][C][Branch1][C][N][=O]
CCN(C=NC=O)C(N)=O
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10
19
9
18
0
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143.070007
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1
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0.4
7
0.00449
154.972046
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143.902237
0.002686
4.083934
GDB10_2.2M_Full
0train
InChI=1S/C12H22N4O/c1-5-7-14-11(9(2)17)10-6-8-15-12(13-3)16(10)4/h6,8-9,11,14,17H,5,7H2,1-4H3
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17
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17
39
1
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5
2
5
0.666667
12
0.027191
411.211823
0.001034
215.275146
0.006653
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GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H8N2O2/c1-6-7-5-4(8)2-3-9-5/h4,8H,1-3H2
ONSBWQZWUDWIGU-UHFFFAOYSA-N
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17
9
17
1
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128.059998
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0.391853
4
1
1
0.6
6
0.509279
143.893417
0.000788
132.274673
0.00232
4.828822
GDB10_2.2M_Full
0train
InChI=1S/C6H9NO3/c1-2-3-7-10-6-9-5-4-8/h2-4H,1,5-6H2
MFWAZVNLVJFEJV-UHFFFAOYSA-N
[C][=C][C][=N][O][C][O][C][C][=O]
C=CC=NOCOCC=O
C6H9NO3
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10
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9
18
0
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4
0
6
0.333333
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0.003738
122.161339
0.00066
129.310516
0.002771
4.115294
GDB10_2.2M_Full
0train
InChI=1S/C12H20N4S/c1-11-6-15-4-2-3-8(11)9-10(17-7-16-9)12(11,14)5-13/h7-8,15H,2-6,13-14H2,1H3
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C12H20N4S
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17
37
19
39
3
1
252.139999
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0.688883
5
3
1
0.75
10
1.277545
431.89505
0.001184
214.127792
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4.776046
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H18O/c1-5-6-7(2)8(3)9(4)10/h5-10H,1-4H3
LAQXGUACIMCAMF-UHFFFAOYSA-N
[C][C][=C][C][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][C][O]
CC=CC(C)C(C)C(C)O
C9H18O
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10
28
9
27
0
0
142.139999
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0.598933
1
1
3
0.777778
6
0.005466
105.295891
0.000648
70.529327
0.002536
3.967575
GDB10_2.2M_Full
0train
InChI=1S/C12H22N4O/c1-3-5-11-12(13)10(4-2)16-9(7-17)6-14-8-15-11/h2,8-12,16-17H,3,5-7,13H2,1H3,(H,14,15)
RIRZBIWLWLYRFU-UHFFFAOYSA-N
[C][C][C][C][N][C][=N][C][C][Branch1][Ring1][C][O][N][C][Branch1][Ring1][C][#C][C][Ring1][=N][N]
CCCC1NC=NCC(CO)NC(C#C)C1N
C1=NCCNCCCN1
C12H22N4O
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17
39
17
39
1
0
238.179993
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5
4
3
0.75
10
0.075389
286.720428
0.001145
201.980682
0.006677
5.700645
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H9NO/c10-5-1-4-2-7-8(9-7)6(4)3-5/h3-4,7-9H,1-2H2
HEPJECJYLRILLF-UHFFFAOYSA-N
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O=C1C=C2C(C1)CC1NC21
C8H9NO
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10
19
12
21
3
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2
1
0
0.625
7
0.016771
243.642151
0.000759
122.232079
0.002943
4.605969
GDB10_2.2M_Full
0train
InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H
GMSHJLUJOABYOM-UHFFFAOYSA-N
[O][=C][C][=C][O]
O=CC=CO
C3H4O2
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5
9
4
8
0
0
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0.273799
2
1
1
0
3
0.003685
46.854752
0.000589
44.604511
0.001137
4.037193
RAD-6
0train
InChI=1S/C8H16O2/c1-7(2)9-6-10-8(3)4-5-8/h7H,4-6H2,1-3H3
NFOSWWRZEXOKFY-UHFFFAOYSA-N
[C][C][Branch1][C][C][O][C][O][C][Branch1][C][C][C][C][Ring1][Ring2]
CC(C)OCOC1(C)CC1
C1CC1
C8H16O2
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26
10
26
1
0
144.119995
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0
4
1
5
0.010039
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81.019547
0.002306
3.178332
GDB10_2.2M_Full
0train
InChI=1S/C7H8N2O/c1-2-3-4-7-5-8-9(10)6-7/h5-6,10H,2H2,1H3
WEUQAYJUZJCGFF-UHFFFAOYSA-N
[C][C][C][#C][C][=C][N][Branch1][C][O][N][=C][Ring1][=Branch1]
CCC#CC1=CN(O)N=C1
c1cn[nH]c1
C7H8N2O
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10
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10
18
1
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1
0
0.285714
8
0.00476
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0.002802
3.624082
GDB10_2.2M_Full
0train
InChI=1S/C11H12N4O2/c1-2-7-6(14-16)3-11-9(5-13)17-8(4-12)10(11)15(7)11/h7-10,16H,2-3H2,1H3
NEPFIDSZPMOWGZ-UHFFFAOYSA-N
[C][C][C][N][C][C][Branch2][Ring1][C][O][C][Branch1][Ring1][C][#N][C][Ring1][Branch2][Ring1][#Branch1][C][C][Ring1][O][=N][O][C][#N]
CCC1N2C3C(OC(C#N)C23CC1=NO)C#N
N=C1CN2C3COCC32C1
C11H12N4O2
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17
29
19
31
3
0
232.100006
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6
1
1
0.727273
10
0.394846
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GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H9NO3/c1-2-7-6(10)5(3-8)4-9/h3-5H,2H2,1H3,(H,7,10)
DZELUDCHVHREPL-UHFFFAOYSA-N
[C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][=O][C][=O]
CCNC(=O)C(C=O)C=O
C6H9NO3
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10
19
9
18
0
0
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3
1
4
0.5
8
0.004135
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3.225366
GDB10_2.2M_Full
0train
InChI=1S/C7H14N2O/c1-4-8-10-7-5-6(7)9(2)3/h4,6-7H,5H2,1-3H3
WAXRNVPDMKWDMP-UHFFFAOYSA-N
[C][C][=N][O][C][C][C][Ring1][Ring1][N][Branch1][C][C][C]
CC=NOC1CC1N(C)C
C1CC1
C7H14N2O
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10
24
10
24
1
0
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3
0
3
0.857143
9
0.004518
133.567795
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4.556965
GDB10_2.2M_Full
0train
InChI=1S/C10H10INO4S/c1-10(15)4-16-3-5(10)8-7(11)6(2-13)12-9(14)17-8/h2,5,15H,3-4H2,1H3
SXAMHHOTMGDFJM-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][O][C][C][Ring1][=Branch1][C][=C][Branch1][C][I][C][Branch1][Ring1][C][=O][=N][C][=Branch1][C][=O][S][Ring1][#Branch2]
CC1(O)COCC1C1=C(I)C(C=O)=NC(=O)S1
O=c1nccc(C2CCOC2)s1
C10H10INO4S
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17
27
18
28
2
1
366.940002
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0.617916
6
1
2
0.5
14
0.034704
513.517639
0.001134
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GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H11NO2/c9-3-7(4-10-5-7)8-6-1-2-6/h3,6,8H,1-2,4-5H2
BWEZTVXTLUNMIO-UHFFFAOYSA-N
[O][=C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][N][C][C][C][Ring1][Ring1]
O=CC1(COC1)NC1CC1
C1CC1NC1COC1
C7H11NO2
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10
21
11
22
2
0
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3
1
3
0.857143
8
0.00932
149.685089
0.000715
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0.002433
3.589541
GDB10_2.2M_Full
0train
InChI=1S/C6H12N2O/c1-9-5-3-8-4-2-6(4,5)7/h4-5,8H,2-3,7H2,1H3
YWPIDQQSNWKPGH-UHFFFAOYSA-N
[C][O][C][C][N][C][C][C][Ring1][=Branch1][Ring1][Ring1][N]
COC1CNC2CC12N
C1CC2CC2N1
C6H12N2O
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9
21
10
22
2
0
128.089996
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3
2
1
1
6
0.008497
137.019547
0.000619
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5.025906
GDB10_2.2M_Full
0train
InChI=1S/C9H15N/c1-4-9(3)8(2)5-7(6-8)10-9/h4,7,10H,1,5-6H2,2-3H3
ISMJNJAIOYUEDT-UHFFFAOYSA-N
[C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][N][C][Ring1][=Branch1][Branch1][C][C][C][=C]
CC12CC(C1)NC2(C)C=C
C1NC2CC1C2
C9H15N
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10
25
11
26
3
0
137.119995
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0.542356
1
1
1
0.777778
6
0.022639
179.167282
0.000733
91.797485
0.002528
5.392035
GDB10_2.2M_Full
0train
InChI=1S/C9H10O/c1-7-4-3-5-8(2)9(10)6-7/h3-4,6H,2,5H2,1H3
QZOCOVZQZADNRT-UHFFFAOYSA-N
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CC1=CC(=O)C(=C)CC=C1
C=C1CC=CC=CC1=O
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10
20
10
20
1
0
134.070007
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17.07
0.463063
1
0
0
0.222222
5
0.013341
231.112823
0.000691
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0.00273
3.303818
GDB10_2.2M_Full
0train
InChI=1S/C8H12N2/c1-4-5-10(7-9)6-8(2)3/h1,6-7,9H,5H2,2-3H3
VOCPPJDDEHZQJI-UHFFFAOYSA-N
[C][C][Branch1][C][C][=C][N][Branch1][Ring2][C][C][#C][C][=N]
CC(C)=CN(CC#C)C=N
C8H12N2
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10
22
9
21
0
0
136.100006
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27.09
0.354671
1
1
3
0.375
8
0.004091
170.186844
0.000685
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0.002438
4.325922
GDB10_2.2M_Full
0train
InChI=1S/C9H17NO6S/c1-7(2)9(14,4-11)8(13)3-5(12)17(15,16)6(8)10-7/h5-6,10-14H,3-4H2,1-2H3
IPQPWKYUTWVXDR-UHFFFAOYSA-N
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CC1(C)NC2C(O)(CC(O)S2(=O)=O)C1(O)CO
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C9H17NO6S
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17
34
18
35
2
0
267.079987
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7
5
1
1
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1.348186
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0.0059
5.341544
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H10N2O/c1-2-3-4-7-5-8-9-6-10-7/h2-4,6,8H,5H2,1H3
PAAVGPPMRCSCAI-UHFFFAOYSA-N
[C][C][=C][C][=C][C][N][N][=C][O][Ring1][=Branch1]
CC=CC=C1CNN=CO1
C=C1CNN=CO1
C7H10N2O
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10
20
10
20
1
0
138.080002
1.0095
33.619999
0.586303
3
1
1
0.285714
8
0.337189
182.045135
0.00085
124.274673
0.002841
4.725355
GDB10_2.2M_Full
0train
InChI=1S/C8H15N/c1-5-4-8(9)7-3-2-6(5)7/h5-8H,2-4,9H2,1H3
CABWDRCATRPGKV-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][N][C][C][C][C][Ring1][Branch2][Ring1][Ring2]
CC1CC(N)C2CCC12
C1CC2CCC2C1
C8H15N
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAABAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAgAAAAAIAAAAAAAAAAAABAAAAAAQACAAIAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAEAAAgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAA==
9
24
10
25
2
0
125.120003
1.3797
26.02
0.519759
1
1
0
1
5
0.02256
107.736046
0.000677
78.418297
0.002374
4.083639
GDB10_2.2M_Full
0train
InChI=1S/C13H18N2O/c1-3-9-5-6-11-13(9)12(14,8-15-11)7-10(4-2)16-13/h2,5,10-11,15H,3,6-8,14H2,1H3
LRXJKCTXSANHES-UHFFFAOYSA-N
[C][C][C][=C][C][C][N][C][C][Branch1][C][N][C][C][Branch1][=Branch2][O][C][Ring1][N][Ring1][=Branch2][Ring1][=Branch1][C][#C]
CCC1=CCC2NCC3(N)CC(OC123)C#C
C1=CC23OCCC2CNC3C1
C13H18N2O
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16
34
18
36
3
0
218.139999
0.5567
47.279999
0.499128
3
2
1
0.692308
10
0.926208
397.22699
0.001051
198.045853
0.006238
6.072527
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H15N/c1-9-5-2-3-7-10(9)8-4-6-9/h2-3H,4-8H2,1H3
MAGIENYXQBGOTF-UHFFFAOYSA-N
[C][C][C][C][C][N][Ring1][Branch1][C][C][=C][C][Ring1][=Branch2]
CC12CCCN1CC=CC2
C1=CCN2CCCC2C1
C9H15N
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10
25
11
26
2
0
137.119995
1.8008
3.24
0.4601
1
0
0
0.777778
7
0.009582
162.111206
0.00067
113.781197
0.00276
3.943003
GDB10_2.2M_Full
0train
InChI=1S/C6H6ClN3/c7-4-3-10(8)5-1-2-9-6(4)5/h1-3,9H,8H2
WLKNLPVXMIDQAB-UHFFFAOYSA-N
[N][N][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1]
NN1C=C(Cl)C2=C1C=CN2
c1cc2[nH]ccc2[nH]1
C6H6ClN3
ACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAEQAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAEAAAAAgAAAAAAAQAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAEAAAEBAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
16
11
17
2
2
155.029999
1.3366
46.740002
0.554458
2
2
0
0
7
0.013824
328.332306
0.000717
147.534866
0.002768
3.465004
GDB10_2.2M_Full
0train
InChI=1S/C5H12N2O2/c1-2-5(7-8)9-4-3-6/h8H,2-4,6H2,1H3
TXIINWQQKDJHPE-UHFFFAOYSA-N
[C][C][C][Branch1][Branch1][O][C][C][N][=N][O]
CCC(OCCN)=NO
C5H12N2O2
ACAAAAAAAAAAAAEIAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAACAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAICAAAAAIEAAAAAAAAAAAIAAAAAAAAAAQAAAAAQAAAAAAAAAAAAgAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
21
8
20
0
0
132.089996
0.1594
67.839996
0.24858
4
2
3
0.8
7
0.004025
92.958786
0.000708
115.594978
0.002281
3.466595
GDB10_2.2M_Full
0train
InChI=1S/C7H15NO/c1-8(2)5-7-3-4-9-6-7/h7H,3-6H2,1-2H3
UACHTLSFWMFLBL-UHFFFAOYSA-N
[C][N][Branch1][C][C][C][C][C][C][O][C][Ring1][Branch1]
CN(C)CC1CCOC1
C1CCOC1
C7H15NO
AAAAIAAAAAAAAAEAAAAAAAAAAAAAABAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAEAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAEAAAAAAACAAAAAEAAAEAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAAAAAAAAAAAA==
9
24
9
24
1
0
129.119995
0.5845
12.47
0.540634
2
0
2
1
6
0.004415
76.985336
0.000586
86.722298
0.002123
2.776158
GDB10_2.2M_Full
0train
InChI=1S/C10H10N4O3/c1-5-3-14-8(16)7(15)10(17,9(14)13-5)6-2-11-4-12-6/h2-4,7,15,17H,1H3,(H,11,12)
KOKSYCGMICOYCF-UHFFFAOYSA-N
[C][C][=C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][Branch1][Branch2][C][=C][N][C][=N][Ring1][Branch1][C][Ring1][=N][=N][Ring1][S]
CC1=CN2C(=O)C(O)C(O)(C3=CNC=N3)C2=N1
O=C1CC(c2c[nH]cn2)c2nccn21
C10H10N4O3
IAAABAAAAAAAAAAAQAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAEAAAAAAAAAAIAAABAAAAAAAAAAAgCABAAgAAgAAABCAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAACBAAAAAAAAAAAAAAAAAIAAAAAAQAAAAAAACAAABAAAAAAAAAAABAAAAAAAAAAAAAIAAAAAAAAAAAAAADAAAABAAAAAAAAAAAMCAAAAAAAAAAAAAAAAAAAgAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
27
19
29
3
2
234.080002
-0.83478
104.029999
0.59681
6
3
1
0.3
11
0.326527
588.722778
0.001296
287.343567
0.007321
4.605067
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H11NO/c1-2-8(5-10)4-6-3-7(6)9-8/h2,5-7,9H,1,3-4H2
DONZBEJTGZVXQE-UHFFFAOYSA-N
[C][=C][C][Branch1][#Branch2][C][C][C][C][Ring1][Ring1][N][Ring1][=Branch1][C][=O]
C=CC1(CC2CC2N1)C=O
C1CC2CC2N1
C8H11NO
AAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAACAAAAAAAAAAACAAAAAIAAAAAgAAAIAAAAAAAAABAAAgABAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACQAAAAQAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAIAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAA==
10
21
11
22
2
0
137.080002
0.4919
29.1
0.443099
2
1
2
0.625
7
0.012717
167.696609
0.000682
121.232079
0.002786
5.477018
GDB10_2.2M_Full
0train
InChI=1S/C8H6N2/c1-2-8(5-9,6-10)7-3-4-7/h1,7H,3-4H2
DCOBADYLJPTHJT-UHFFFAOYSA-N
[C][#C][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][C][C][Ring1][Ring1]
C#CC(C#N)(C#N)C1CC1
C1CC1
C8H6N2
AAAAAAAAAAAAAQAAAAAEAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAIAAAACEAAAAAAAEAAAAAAAAgAAAAAAAAAAAABAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAIAAAAABAAAABAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAA==
10
16
10
16
1
0
130.050003
1.06316
47.580002
0.498132
2
0
1
0.5
6
0.008953
218.413757
0.000678
60.568668
0.002043
4.13868
GDB10_2.2M_Full
0train
InChI=1S/C9H15N/c10-8-3-1-2-5-9-6-4-7-9/h9H,1-7H2
HYBFXSWJMNQQIQ-UHFFFAOYSA-N
[N][#C][C][C][C][C][C][C][C][C][Ring1][Ring2]
N#CCCCCC1CCC1
C1CCC1
C9H15N
AgAAIAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAABAAAAAAAAAAAAAIAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAABAAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgQAAAAgAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAgAAAAAAAAAAAAAAAAAAAAA==
10
25
10
25
1
0
137.119995
2.87048
23.790001
0.546426
1
0
4
0.888889
5
0.011304
119.180183
0.000684
63.983707
0.002635
2.152617
GDB10_2.2M_Full
0train
InChI=1S/C12H20N2O3/c1-11(2)12(3,4)17-6-5-9(10(16)7-15)14(11)8-13/h7-9,13H,5-6H2,1-4H3
RNQXLSRZUKPNKJ-UHFFFAOYSA-N
[C][C][Branch1][C][C][O][C][C][C][Branch1][=N][N][Branch1][Ring1][C][=N][C][Ring1][#Branch2][Branch1][C][C][C][C][=Branch1][C][=O][C][=O]
CC1(C)OCCC(N(C=N)C1(C)C)C(=O)C=O
C1CNCCOC1
C12H20N2O3
AAAAAAAAAEAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAAABAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAIAAAAAAQAACAAAAAQAAAAAAACAAAAABAEAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACECAAEAAAAAAAAAYAAoAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAAAAAAAAAIAAgAAAAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAoAAAAAAAIAAAAAAAAAAAAAA==
17
37
17
37
1
0
240.149994
1.00957
70.459999
0.345748
4
1
3
0.75
12
0.118714
336.642456
0.001036
202.954376
0.005887
4.420724
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H12N2O/c1-5(6-3-9-6)7(10)4-8-2/h6,8-9H,1,3-4H2,2H3
OFAUHMYVEKFECT-UHFFFAOYSA-N
[C][N][C][C][=Branch1][C][=O][C][=Branch1][C][=C][C][C][N][Ring1][Ring1]
CNCC(=O)C(=C)C1CN1
C1CN1
C7H12N2O
AAAAAAAAAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAQAAAAIAAAABAAAAAAAAAAIAAAAIAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAEgAAAAAAgAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAABAAAAAAAAAAEAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAACAAAAAAAgA==
10
22
10
22
1
0
140.089996
-0.6971
51.040001
0.400942
3
2
4
0.571429
7
0.005621
160.989044
0.000645
122.255127
0.002769
3.952374
GDB10_2.2M_Full
0train
InChI=1S/C11H16N2O4/c1-7-3-8(15)4-9(17-7)5-16-11(2,6-14)10(12)13/h3-4,14H,5-6H2,1-2H3,(H3,12,13)
ZHPVIHHFGSZLTJ-UHFFFAOYSA-N
[C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][S][C][O][C][Branch1][C][C][Branch1][Ring1][C][O][C][Branch1][C][N][=N][O][Ring1][S]
CC1=CC(=O)C=C(COC(C)(CO)C(N)=N)O1
O=c1ccocc1
C11H16N2O4
AAAAAEAAAAAAAAEAAAAMAAAQAQAAAAAAAAAAQAAAAAAAAAAAABAABAAAAAAAAAAAAAEAAAAAAAABAAAAAAAAAAAAAAAQAAAAAAAAAACAAAAARAEAAACAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAgAAIAAAAAAAAQAAAAAAAAAAAAAAAAgAgACIAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAEAAAAAAAAAACAAAEAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAACAAAAAAA==
17
33
17
33
1
1
240.110001
0.15179
109.540001
0.501076
5
3
5
0.454545
11
0.099423
468.784393
0.001125
198.65387
0.006603
3.88645
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H11N3O/c1-4-3-10-9-2-5(4)6(7)8/h2,4-5H,3H2,1H3,(H3,7,8)
RYTFCILAVDVQEB-UHFFFAOYSA-N
[C][C][C][O][N][=C][C][Ring1][=Branch1][C][Branch1][C][N][=N]
CC1CON=CC1C(N)=N
C1=NOCCC1
C6H11N3O
BAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAgAAAAAAAAQAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAAEAAAAQAAAAAIAAAAAgAAAAAAgAAAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAQAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAgAAAAAACAAgAAAAAAAAAAAAAAAAAA==
10
21
10
21
1
0
141.089996
0.19067
71.459999
0.403921
3
2
1
0.666667
8
0.005491
166.37587
0.000725
122.088455
0.002834
5.096058
GDB10_2.2M_Full
0train
InChI=1S/C6H9NO2/c1-5(8)6(3-7)4-9-2/h6H,4H2,1-2H3
JPNHLSWTBSILET-UHFFFAOYSA-N
[C][O][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][=O]
COCC(C#N)C(C)=O
C6H9NO2
AiAAAQAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABACAAAAAAAAAAAAAAABAAIAAAAAABgAAAAAgAAAAAAAAAAAAAAAAAAAgAAIAAAAAAgAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
9
18
8
17
0
0
127.059998
0.36158
50.09
0.549658
3
0
3
0.666667
7
0.004025
136.483505
0.000608
98.078445
0.002269
3.522918
GDB10_2.2M_Full
0train
InChI=1S/C12H20O5/c1-2-11(16)4-7-3-9(15)8(5-13)12(7,17)10(11)6-14/h7-8,10,13-14,16-17H,2-6H2,1H3
WBYXLQPTMWDJHV-UHFFFAOYSA-N
[C][C][C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][Ring1][Branch2][Branch1][C][O][C][Ring1][=N][C][O]
CCC1(O)CC2CC(=O)C(CO)C2(O)C1CO
O=C1CC2CCCC2C1
C12H20O5
AABAAAAAAAAAAAEABAIAAAAAAAIAAAAAAAAAQIAAAAAAAAQAQAAABAAAAAAAAAQAAQAAAAAAAAAAAAAgAAAIAAAAAQAAAAAAAAAAAAAAAAAABQAAgAAAAAAAAAAAAAAABAAAAIAAAAAIAAAAAAAAAAAAAGAAAAAAAIAAAAAAAAgAAAAAEgAAAAAAAAAAAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
37
18
38
2
0
244.130005
-0.9317
97.989998
0.513919
5
4
3
0.916667
8
1.510618
330.857666
0.001048
192.114288
0.006645
4.899209
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H7NO/c1-8-6-4-2-3-5-7-9-10-8/h7-8H,5H2,1H3
MYQFXYFFJZYGBQ-UHFFFAOYSA-N
[C][C][O][N][=C][C][C][#C][C][#C][Ring1][=Branch2]
CC1ON=CCC#CC#C1
C1#CCC=NOCC#C1
C8H7NO
AAAAAAgAAAAAAAAAAAAAAAAAAABAAAAAAAAgABAAAAAAAACIAAAAAAAAAAAAAAAEAAAwAAAAAAAAAAAAgAAAAAAAAIAAAAAAAQAAAAAAAAAAAAEAAAAAAAAgAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAABgAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAA==
10
17
10
17
1
0
133.050003
0.7878
21.59
0.447502
2
0
0
0.375
7
0.00543
245.901825
0.000645
120.800743
0.002811
6.859985
GDB10_2.2M_Full
0train
InChI=1S/C7H12O3/c1-2-9-7(8)4-3-6-5-10-6/h6H,2-5H2,1H3
MFZSRRBSNGQXRR-UHFFFAOYSA-N
[C][C][O][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Ring1]
CCOC(=O)CCC1CO1
C1CO1
C7H12O3
AAAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAIACAAAAAAAAAAAAAAAAAAIQAAAABAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAQAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAAAAAAAAAIAAAAAAgAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgCAAAAAAAAAAAAAAAAAgCAA==
10
22
10
22
1
0
144.080002
0.7285
38.830002
0.43097
3
0
4
0.857143
6
0.006716
118.01963
0.000661
119.359398
0.002764
2.547142
ethyl 3-(oxiran-2-yl)propanoate;3-(2-oxiranyl)propanoic acid ethyl ester;3-(oxiran-2-yl)propionic acid ethyl ester
ethyl 3-(oxiran-2-yl)propanoate
GDB10_2.2M_Full
0train
InChI=1S/C6H9N3O/c10-6-4-1-2-7-8-3-5(4)9-6/h2,4-5,8H,1,3H2,(H,9,10)
QJIVVGHCWLWKRD-UHFFFAOYSA-N
[O][=C][N][C][C][N][N][=C][C][C][Ring1][=Branch2][Ring1][#Branch1]
O=C1NC2CNN=CCC12
O=C1NC2CNN=CCC12
C6H9N3O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAACBABAAAAAAAAAAEAAAAABCAAACAAEAAAAAAAAAAAIQAAAAAAABgAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAIAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
11
20
2
0
139.070007
-0.9199
53.490002
0.426355
3
2
0
0.666667
8
0.007776
199.169617
0.00076
150.317276
0.002877
4.802636
GDB10_2.2M_Full
0train
InChI=1S/C12H17NO2/c1-4-10-12(2,3)7-9-11(13-10)8(15-9)5-6-14/h1,6,8-11,13H,5,7H2,2-3H3
SGGMBVORMVVGNZ-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][C][O][C][Branch1][Ring2][C][C][=O][C][Ring1][#Branch1][N][C][Ring1][N][C][#C]
CC1(C)CC2OC(CC=O)C2NC1C#C
C1CNC2COC2C1
C12H17NO2
AAAAAAAAAAAAIAEAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAABAAIQQAAAABAEAhABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAKEAAAAAAAEAAAAAQAAgAAAAAEgAAAAAAAAQAAAAAAAAQAAAAAAAAAAEIAAEABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAEAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAgAAAAAAAAAAQ==
15
32
16
33
2
0
207.130005
0.7327
38.330002
0.535731
3
1
2
0.75
9
0.131063
305.234192
0.001035
172.761398
0.005334
5.302306
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H11N3O2/c1-8-10-5-4(7)3(6)2-9-5/h3-5H,1-2,6-7H2
FDWLHMPDNJYKQM-UHFFFAOYSA-N
[N][C][C][O][C][Branch1][Ring2][O][N][=C][C][Ring1][Branch2][N]
NC1COC(ON=C)C1N
C1CCOC1
C5H11N3O2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAEAAACAAAAAIAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAIAAAAIAAABAAABAAAAAAAAIAgCAAAAABAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAAAAAAEAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA==
10
21
10
21
1
0
145.089996
-1.3705
82.860001
0.3707
5
2
2
0.8
7
0.005877
130.061478
0.000638
151.108002
0.002762
5.124824
GDB10_2.2M_Full
0train
InChI=1S/C8H10O/c1-2-7-6-8(7)4-3-5-9/h2,7-9H,1,5-6H2
HANQEUFCVPUWKJ-UHFFFAOYSA-N
[O][C][C][#C][C][C][C][Ring1][Ring1][C][=C]
OCC#CC1CC1C=C
C1CC1
C8H10O
AAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABABEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAEACCAAAAAAEAAgAAAAAAQAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
19
9
19
1
0
122.07
0.8042
20.23
0.402727
1
1
1
0.5
7
0.004952
161.141785
0.000606
70.849625
0.002366
4.720018
GDB10_2.2M_Full
0train
InChI=1S/C6H11NO3/c1-5(3-8)7-2-6(10)4-9/h3-7,10H,2H2,1H3
SGGDJXZBRFHZPF-UHFFFAOYSA-N
[C][C][Branch1][=Branch2][N][C][C][Branch1][C][O][C][=O][C][=O]
CC(NCC(O)C=O)C=O
C6H11NO3
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAQAAAAAAABAAAAABAAAAABAAAAAAAAEAAAIAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAAAAQEAAAAAAAAgAAAAAQAABAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
21
9
20
0
0
145.070007
-1.2768
66.400002
0.472937
4
2
5
0.666667
6
0.004914
101.560555
0.000623
118.496735
0.002826
4.399486
GDB10_2.2M_Full
0train
InChI=1S/C12H25NO4/c1-4-16-9-7-17-8(6-13)5-12(2,3)11(15)10(9)14/h8-11,14-15H,4-7,13H2,1-3H3
YHGNCJTUBJJXLH-UHFFFAOYSA-N
[C][C][O][C][C][O][C][Branch1][Ring1][C][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][Ring1][=N][O]
CCOC1COC(CN)CC(C)(C)C(O)C1O
C1CCCOCCC1
C12H25NO4
AAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAQAAAAAAAAAAAAAAAAAAAEAgACAAAAgAAAAAAAAAAAAQIQAgAAAAAAAAAAAgAAAAEAAAAAAAAAgAAAAAAgAAAAAEgAABAAAAAAAAAAAAAAIAAAAAAAAAEEAAAIABAAAAAAAAAAAAAAAABCAAAgAAAAAAAAAAACAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAACAAAAAAAAIAAAAAAAAAAAA==
17
42
17
42
1
0
247.179993
-0.1129
84.940002
0.647616
5
3
3
1
9
0.385782
234.545517
0.001023
187.702499
0.006206
4.256622
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C10H16/c1-3-4-10-6-9(7-10)5-8(10)2/h3,8-9H,1,4-7H2,2H3
PJQJQLRSNPGLNG-UHFFFAOYSA-N
[C][C][C][C][C][C][Ring1][Branch1][Branch1][Ring2][C][C][=C][C][Ring1][#Branch1]
CC1CC2CC1(CC=C)C2
C1CC2CC1C2
C10H16
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAEAAEAAABAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAAABAAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAA==
10
26
11
27
3
0
136.130005
2.9987
0
0.51182
0
0
2
0.8
5
0.043368
151.421249
0.000787
56.094738
0.002642
4.602843
GDB10_2.2M_Full
0train
InChI=1S/C12H17NO3/c1-7(13-15)11-9(14)4-2-3-8-6-16-10-5-12(8,10)11/h2,4,8-11,14-15H,3,5-6H2,1H3
AXAYJDBWXWWIBT-UHFFFAOYSA-N
[C][C][=Branch1][Ring1][=N][O][C][C][Branch1][C][O][C][=C][C][C][C][O][C][C][C][Ring1][N][Ring1][=Branch1][Ring1][Ring1]
CC(=NO)C1C(O)C=CCC2COC3CC123
C1=CCC2COC3CC23CC1
C12H17NO3
AAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAoAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAQAAAAAAAABIgAQAAAAAAAEAgAAAAAQAIAAAAAAAAIAAAIYAAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAAAAoAAAAAEgAASAAAAAAAAQAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAIAAAgAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAEAAAAA==
16
33
18
35
3
0
223.119995
1.1786
62.049999
0.303525
4
2
1
0.75
10
0.728416
365.27536
0.001018
192.990219
0.006048
5.652002
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H13NO/c1-4-6(8)7(5-2)9-3/h4-6H,1,8H2,2-3H3
OGISZTZOXJZERJ-UHFFFAOYSA-N
[C][O][C][=Branch1][Ring1][=C][C][C][Branch1][C][N][C][=C]
COC(=CC)C(N)C=C
C7H13NO
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAEAIAAgAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAIAAAAAAgBAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
22
8
21
0
0
127.099998
1.0499
35.25
0.454024
2
1
3
0.428571
6
0.004647
118.084557
0.000601
87.833328
0.002167
4.313034
GDB10_2.2M_Full
0train
InChI=1S/C7H10O3/c1-3-4-7(5-8)10-6(2)9/h3-4,8H,1,5H2,2H3
QHSMBLCNFIJBKA-UHFFFAOYSA-N
[C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][=C][C][=C]
CC(=O)OC(CO)=CC=C
C7H10O3
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAADAAAAAAAAAgAAAAAABAIAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAAIACAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQgAAAAAAAACAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAACAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
10
20
9
19
0
0
142.059998
0.6117
46.529999
0.356554
3
1
3
0.285714
7
0.004826
158.234161
0.000621
106.019547
0.002533
3.615514
GDB10_2.2M_Full
0train
InChI=1S/C7H8O3/c1-2-7-9-4-3-6(5-8)10-7/h1,5-7H,3-4H2
PNGYYQXPZWEPHK-UHFFFAOYSA-N
[O][=C][C][C][C][O][C][Branch1][Ring2][O][Ring1][=Branch1][C][#C]
O=CC1CCOC(O1)C#C
C1COCOC1
C7H8O3
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEABABAAAAAQAAAAAAAAAAAAAQAAAAAAAAAAAAAAAABCEAAAEAAAEAAAAAQAAgAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAIAAAAAAAAgAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAAAAAAQAAgAAAAAAAAAAAEAAAAAAAA==
10
18
10
18
1
0
140.050003
-0.0499
35.529999
0.378151
3
0
1
0.571429
7
0.006583
158.72438
0.000641
122.793991
0.002769
4.940767
GDB10_2.2M_Full
0train
InChI=1S/C11H18N4O2/c1-3-11(4-6(2)16)7(5-12)8(13)9(17)15-10(11)14/h6-8,16H,3-4,13H2,1-2H3,(H2,14,15,17)
USXAWPLWYKOCDJ-UHFFFAOYSA-N
[C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][O][C][Branch1][Ring1][C][#N][C][Branch1][C][N][C][=Branch1][C][=O][N][C][Ring1][=C][=N]
CCC1(CC(C)O)C(C#N)C(N)C(=O)NC1=N
N=C1CCCC(=O)N1
C11H18N4O2
AgAAAAAAgAAAAAEAAAAAIAAACAAAEAAAAAAAAAgAAAAAAAAIQAAABAAAACAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAEBAgAAAAAAACAAQAABAAABAAAAAAAAIAAAAAAAABAAIAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAgABAAAEgAAAAAAAAQAAAAAAAAIAAAAAABAAAAAAAAAAAAAAAAAAAAAgAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIA==
17
35
17
35
1
0
238.139999
-0.27215
122.989998
0.539918
5
4
3
0.727273
11
0.181839
385.422882
0.001129
206.843338
0.006481
5.052759
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2
BTGRAWJCKBQKAO-UHFFFAOYSA-N
[N][#C][C][C][C][C][C][#N]
N#CCCCCC#N
C6H8N2
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAgAAAAAAAAAAAAAAAAAAAAA==
8
16
7
15
0
0
108.07
1.59396
47.580002
0.515241
2
0
3
0.666667
##TITLE=Hexanedinitrile ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-8683 ##OWNER=NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. ##CAS REGISTRY NO=111-69-3 ##$NIST MASS SPEC NO=227778 ##MOLFORM=C6 H8 N2 ##MW=108 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=13 ##LASTX=110 ##FIRSTY=10 ##MAXX=110 ##MINX=13 ##MAXY=9999 ##MINY=10 ##NPOINTS=42 ##PEAK TABLE=(XY..XY) 13,10 14,40 15,139 25,10 26,339 27,1019 28,889 29,70 36,10 37,169 38,249 39,1309 40,509 41,9999 42,569 43,10 49,20 50,90 51,279 52,579 53,389 54,4309 55,2059 56,80 62,10 63,40 64,169 65,30 66,379 67,229 68,5399 69,259 75,30 76,40 77,20 78,20 79,30 80,179 81,20 107,40 109,189 110,10 ##END=
4
0.242111
99.470673
0.000803
35.813782
0.001382
2.597465
68411-90-5;68511-79-5;111-69-3
Hexanedinitrile;Adiponitrile;68411-90-5;68511-79-5;111-69-3;ZINC01683668;4-02-00-01975 (Beilstein Handbook Reference);AI3-11080;Adipinsaeuredinitril [German];Adiponitrile [UN2205] [Poison];BRN 1740005;CCRIS 4570;EINECS 203-896-3;HSDB 627;NSC 7617;Nitrile adipico [Italian];UN2205;NCGC00090882-01;D77001_ALDRICH;1,4-Dicyanobutane;Adipic acid dinitrile;Adipic acid nitrile;Adipodinitrile;Adiponitrile;Adipyldinitrile;Hexanedinitrile;Hexanedioic acid, dinitrile;NSC7617;Nitrile adipico;Tetramethylene cyanide;Tetramethylene dicyanide;WLN: NC4CN;Adiponitrile, reaction product with hydrogen, high-boiling fraction;EINECS 270-153-8;Hexanedinitrile, hydrogenated, high-boiling fraction;Reaction product (adiponitrile-hydrogen);InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H
Hexanedinitrile
NIST_Full
0train
InChI=1S/C7H15N3/c1-7-2-4(8)6(10-7)5(9)3-7/h4-6,10H,2-3,8-9H2,1H3
ADCINUBOUXGWEZ-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][N][C][Branch1][Ring2][N][Ring1][=Branch1][C][Branch1][C][N][C][Ring1][=Branch2]
CC12CC(N)C(N1)C(N)C2
C1CC2CCC1N2
C7H15N3
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAgAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAABGAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAA==
10
25
11
26
2
0
141.130005
-0.8347
64.07
0.412184
3
3
0
1
6
0.030001
144.930206
0.000753
85.781197
0.002144
5.698272
GDB10_2.2M_Full
0train
InChI=1S/C15H21NO/c1-10-7-12-13(8-10)15(17)5-4-11-3-2-6-16(11)14(12)9-15/h2-3,6,10,12-14,17H,4-5,7-9H2,1H3
NCIRGIMVAVPPMM-UHFFFAOYSA-N
[C][C][C][C][C][C][C][Branch1][C][O][Branch1][N][C][C][C][=C][C][=C][N][Ring1][O][Ring1][Branch1][C][Ring1][=N][C][Ring1][S]
CC1CC2C3CC(O)(CCC4=CC=CN34)C2C1
c1cc2n(c1)C1CC(CC2)C2CCCC21
C15H21NO
AAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAgAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIEAAAAAAAAAAAAAAAAAAECAAAgAAAAIAAAAAAgAAAAAEgAAAAMgAAAAEAAQBAQAAAAAAAQAAAAAAAAAACAQACAAAAAAAAAAABCAABAAAAAAAAAAAAABAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAIAAAAAAARAAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
38
20
41
4
1
231.160004
2.7725
25.16
0.729472
2
1
0
0.733333
11
25.684452
451.529236
0.001204
199.065399
0.007378
5.501909
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H12N2O/c1-5-6(2,9)3-4-7-8-5/h4-5,8-9H,3H2,1-2H3
GODBNTATWAKUDI-UHFFFAOYSA-N
[C][C][N][N][=C][C][C][Ring1][=Branch1][Branch1][C][C][O]
CC1NN=CCC1(C)O
C1=NNCCC1
C6H12N2O
AAAAAAAAACAAAAAAAAAAAAAAAAAAQAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAEEAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAABAAAAAAAAAAAAAAAAAAABAAAgCAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAEAAAAAAAAAAkAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
21
9
21
1
0
128.089996
0.105
44.619999
0.485875
3
2
0
0.833333
7
0.00493
131.019547
0.000632
111.934822
0.002331
4.881731
GDB10_2.2M_Full
0train
InChI=1S/C7H11NO2/c1-7(4-8,5-9)6-2-10-3-6/h6,9H,2-3,5H2,1H3
SRFPLSQDYYDOSS-UHFFFAOYSA-N
[C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][#N][C][C][O][C][Ring1][Ring2]
CC(CO)(C#N)C1COC1
C1COC1
C7H11NO2
AAAAAAAAAAAAAAEAAAAMAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAgAAAAAAAEABAAAAAAAAAAAAAAACABAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgACIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA==
10
21
10
21
1
0
141.080002
0.15498
53.25
0.595393
3
1
2
0.857143
6
0.008622
159.479263
0.000647
85.323555
0.002473
4.083444
GDB10_2.2M_Full
0train
InChI=1S/C7H16N4O2/c1-4(11-13)3-6(5(2)12)10-7(8)9/h5-6,12-13H,3H2,1-2H3,(H4,8,9,10)
FWTSHWDNONDGLR-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][Branch1][Branch2][C][C][Branch1][C][C][=N][O][N][C][Branch1][C][N][=N]
CC(O)C(CC(C)=NO)NC(N)=N
C7H16N4O2
AgAAAAAAAAAAAAEYAAAgAAAQAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAIAAAAAAgAAAAAAAQQAAAAAAQAIAAAAAAAAAAAAAAAAAAAEAAIAAAAAACAIAAAAgAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
13
29
12
28
0
0
188.130005
-0.54093
114.720001
0.176239
4
5
4
0.714286
10
0.005828
202.66922
0.000785
151.376175
0.003979
4.193468
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H14O/c1-5-6-7-9-8(2,3)4/h5-7H,1H2,2-4H3
BYBSDCWTWYGDPM-UHFFFAOYSA-N
[C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C]
CC(C)(C)OC=CC=C
C8H14O
AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAkAAAgAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAADAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAAAAAAAAAAAAAAAAAAAAAAAAA==
9
23
8
22
0
0
126.099998
2.5012
9.23
0.407767
1
0
2
0.5
7
0.003837
106.226265
0.000579
57.849625
0.002064
3.627005
GDB10_2.2M_Full
0train