Datasets:
oxai4science
/
sagan-mc

Dataset card Data Studio Files
xet
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
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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/C13H22N2O/c1-2-3-4-10-5-6-14-12-11(10)7-15-8-13(12,15)9-16/h12,14,16H,2-9H2,1H3
KWDBKCGJFXDRPH-UHFFFAOYSA-N
[C][C][C][C][C][=C][C][N][C][C][Ring1][Ring1][Branch1][Ring1][C][O][C][Ring1][Branch2][N][C][C][Ring1][N]
CCCCC1=C2CN3CC3(CO)C2NCC1
C1=C2CN3CC3C2NCC1
C13H22N2O
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16
38
18
40
3
0
222.169998
0.8954
35.27
0.547704
3
2
4
0.846154
10
1.151065
321.894287
0.001049
193.408752
0.006536
4.739354
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2
BZKFMUIJRXWWQK-UHFFFAOYSA-N
[O][=C][C][=C][C][C][Ring1][Branch1]
O=C1C=CCC1
O=C1C=CCC1
C5H6O
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6
12
6
12
1
0
82.040001
0.9055
17.07
0.424118
1
0
0
0.4
##TITLE=2-Cyclopenten-1-one ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-1594 ##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=930-30-3 ##$NIST MASS SPEC NO=227664 ##MOLFORM=C5 H6 O ##MW=82 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=12 ##LASTX=84 ##FIRSTY=20 ##MAXX=84 ##MINX=12 ##MAXY=9999 ##MINY=10 ##NPOINTS=46 ##PEAK TABLE=(XY..XY) 12,20 13,40 14,99 15,80 17,30 18,109 24,20 25,159 26,1539 27,2599 28,2599 29,99 31,119 32,10 36,60 37,319 38,479 39,6669 40,319 41,229 42,329 43,90 44,30 48,40 49,229 50,759 51,769 52,459 53,3449 54,3659 55,1719 56,739 57,30 60,30 61,60 62,50 63,30 66,10 67,20 68,40 79,10 80,10 81,1349 82,9999 83,569 84,20 ##END=
5
0.00421
92.111565
0.000624
49.509773
0.001378
2.941473
28982-58-3;930-30-3
cyclopent-2-en-1-one;1-cyclopent-2-enone;28982-58-3;930-30-3;prostaglandins B;CHEBI:26334;prostaglandins A;2-Cyclopenten-1-one (8CI)(9CI);Cyclopenten-3-one (VAN);EINECS 213-213-0;NSC 73117;C112909_ALDRICH;2-Cyclopenten-1-one;ST5411548;3-Cyclopenten-2-one;Cyclopenten-3-one;Cyclopentenone;NSC73117;CHEBI:26346;prostaglandins J;ZINC01698890;InChI=1/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H;cyclopent-2-en-1-one;29827_FLUKA;2-Cyclopentenone;CHEBI:26335
cyclopent-2-en-1-one
RAD-6
0train
InChI=1S/C12H12INO2/c1-2-6-7(13)4-14-8-3-9-12(11(6)8)10(16-12)5-15-9/h4,9-10H,2-3,5H2,1H3
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[C][C][C][=C][C][Branch1][=C][C][C][O][C][C][O][C][Ring1][=Branch2][Ring1][=Branch1][Ring1][Ring1][=N][C][=C][Ring1][=N][I]
CCC1=C2C(CC3OCC4OC234)=NC=C1I
c1cnc2c(c1)C13OC1COC3C2
C12H12INO2
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28
19
31
4
1
328.98999
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34.650002
0.582107
3
0
1
0.583333
11
1.259905
490.152252
0.001197
234.941528
0.006784
5.305878
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H10O2/c1-7-5-6(7)8-3-2-4-9-7/h2-3,6H,4-5H2,1H3
YVTCXNAJKIASSW-UHFFFAOYSA-N
[C][C][C][C][Ring1][Ring1][O][C][=C][C][O][Ring1][Branch2]
CC12CC1OC=CCO2
C1=COC2CC2OC1
C7H10O2
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9
19
10
20
2
0
126.07
1.0779
18.459999
0.483187
2
0
0
0.714286
6
0.00911
152.995148
0.000648
115.699249
0.002403
4.747635
GDB10_2.2M_Full
0train
InChI=1S/C7H9NO2/c1-2-8-4-6-10-5-3-7(8)9/h2,4,6H,1,3,5H2
UTZRYTZQGGNRGF-UHFFFAOYSA-N
[C][=C][N][C][=C][O][C][C][C][Ring1][#Branch1][=O]
C=CN1C=COCCC1=O
O=C1CCOC=CN1
C7H9NO2
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10
19
10
19
1
0
139.059998
0.85
29.540001
0.53863
2
0
1
0.285714
8
0.004729
174.444916
0.000692
144.970673
0.00262
4.13232
GDB10_2.2M_Full
0train
InChI=1S/C11H16N2O4/c1-8-4-10(14)9(5-12)11(15)6-16-7-13-2-3-17-8/h7-9,11,15H,2-4,6H2,1H3
YELQAPIAFBYYPL-UHFFFAOYSA-N
[C][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][Branch1][C][O][C][O][C][=N][C][C][O][Ring1][S]
CC1CC(=O)C(C#N)C(O)COC=NCCO1
O=C1CCCOC=NCCOCC1
C11H16N2O4
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17
33
17
33
1
0
240.110001
-0.09012
91.910004
0.63849
6
1
0
0.727273
12
0.0671
323.92334
0.001036
223.745102
0.006584
5.304929
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H8N2O2/c1-3(9)5-6-4(2-7-6)10-8-5/h4,6-7H,2H2,1H3
YVZFYZKCHUSTFR-UHFFFAOYSA-N
[C][C][=Branch1][C][=O][C][=N][O][C][C][N][C][Ring1][#Branch1][Ring1][Ring2]
CC(=O)C1=NOC2CNC12
C1=NOC2CNC12
C6H8N2O2
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10
18
11
19
2
0
140.059998
-0.698
50.689999
0.523747
4
1
1
0.666667
8
0.006215
211.79335
0.000695
170.428299
0.002864
4.381709
GDB10_2.2M_Full
0train
InChI=1S/C5H5N3O/c1-4-2-8-3-6-9-5(8)7-4/h2-3H,1H3
SCXVDNKPRGGWHC-UHFFFAOYSA-N
[C][C][=C][N][C][=N][O][C][Ring1][Branch1][=N][Ring1][Branch2]
CC1=CN2C=NOC2=N1
c1cn2cnoc2n1
C5H5N3O
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9
14
10
15
2
2
123.040001
0.63072
43.330002
0.515659
4
0
0
0.2
8
0.005275
292.899139
0.00064
129.340332
0.002444
3.983383
GDB10_2.2M_Full
0train
InChI=1S/C9H14O/c1-5-6-7-8(2)9(3)10-4/h5-7,9H,1-2H2,3-4H3
FQHRJJRHLMCHPY-UHFFFAOYSA-N
[C][O][C][Branch1][C][C][C][=Branch1][C][=C][C][=C][C][=C]
COC(C)C(=C)C=CC=C
C9H14O
AgAAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEADAAAAAAAAAAAAAAAABAIAAAAAAAgAAAAAABAAAgAAAAAAAAAAAAAAAAEAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
9
23
0
0
138.100006
2.3197
9.23
0.541588
1
0
4
0.333333
6
0.624722
144.807251
0.000775
81.359398
0.002661
4.071994
GDB10_2.2M_Full
0train
InChI=1S/C6H9NO2S/c8-2-1-7-6-3-5(9)4-10-6/h3-4,7-9H,1-2H2
VZXMYKPJXUCBOY-UHFFFAOYSA-N
[O][C][C][N][C][=C][C][Branch1][C][O][=C][S][Ring1][=Branch1]
OCCNC1=CC(O)=CS1
c1ccsc1
C6H9NO2S
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10
19
10
19
1
1
159.039993
0.8579
52.490002
0.612729
4
3
3
0.333333
7
0.00488
199.382813
0.000651
129.137344
0.002815
3.336933
GDB10_2.2M_Full
0train
InChI=1S/C7H10N2O/c1-5-3-7(2,9-5)6(10)4-8/h5,9H,3H2,1-2H3
DNKXSWRFJOYSGX-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][C][Branch1][Ring2][N][Ring1][Branch1][C][=Branch1][C][=O][C][#N]
CC1CC(C)(N1)C(=O)C#N
C1CNC1
C7H10N2O
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10
20
10
20
1
0
138.080002
0.21958
52.889999
0.527183
3
1
1
0.714286
6
0.366811
198.141876
0.000816
131.781189
0.002766
4.478733
GDB10_2.2M_Full
0train
InChI=1S/C12H18N2O3/c1-3-9(15)10(2)4-8(14-17)5-12(16)6-11(10,12)7-13/h9,15-17H,3-6H2,1-2H3
UQQQWLWLKYBBQM-UHFFFAOYSA-N
[C][C][C][Branch1][C][O][C][Branch1][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][C][C][Ring1][=Branch2][Ring1][Ring2][C][#N][=N][O]
CCC(O)C1(C)CC(CC2(O)CC12C#N)=NO
N=C1CCC2CC2C1
C12H18N2O3
AoAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAARAAAABAAgAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAABAAIAAAAABAAAAAAAAAQAABEAAEAAAAAAAAAAAAAAAAAAAkgAAAAgAABAAAAAABAAAAAAAAAAAAAAAAAAABAACAAAAAAAAAAAAABABAAAABAAAAQAAAAAAAAAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAA==
17
35
18
36
2
0
238.130005
1.03238
96.839996
0.494182
5
3
2
0.833333
9
1.907638
416.46402
0.001055
200.274673
0.006524
5.256151
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H11N3S/c1-2-3-9(6(7)10)8-4-5-8/h2H,1,3-5H2,(H2,7,10)
PMCJWKRSMOQWEB-UHFFFAOYSA-N
[N][C][=Branch1][C][=S][N][Branch1][Ring2][C][C][=C][N][C][C][Ring1][Ring1]
NC(=S)N(CC=C)N1CC1
C1CN1
C6H11N3S
AAAAAAAAAAAAAAEAAkAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAIAAAgAAAAAAAAACAAAAAECAEAAAAAABAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAIAAABAAAAAAAAAAAAAAAAAAAABAAEAAAgAAAAAAAAAAAAAAAAAACAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
21
10
21
1
0
157.070007
-0.0514
32.27
0.353498
2
1
3
0.5
8
0.004798
153.071915
0.000705
121.052612
0.002518
3.590729
GDB10_2.2M_Full
0train
InChI=1S/C8H11NO/c1-9-7-5-3-2-4-6(10-5)8(7)9/h2-3,5-8H,4H2,1H3
ZWBODLJPNQEOAK-UHFFFAOYSA-N
[C][N][C][C][Ring1][Ring1][C][O][C][Ring1][Branch1][C][C][=C][Ring1][=Branch1]
CN1C2C1C1OC2CC=C1
C1=CC2OC(C1)C1NC21
C8H11NO
AgAABAAAAAAAAAAAAAAAAAAAAAAAAQAAAAgAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECIAAAAAAAAAAAACAgAAAAAAgAACAAAAAAAAQACAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAgAAAAAAAAAAAAIAAAAAAA==
10
21
12
23
3
0
137.080002
0.3963
12.24
0.353622
2
0
0
0.75
8
0.011539
199.434265
0.000706
129.591476
0.003043
5.681317
GDB10_2.2M_Full
0train
InChI=1S/C5H5O/c1-2-3-4-5-6/h2,4-5H,3H2
NLIHQMFWQQYRMD-UHFFFAOYSA-N
[C+1][=C][C][CH1-1][C][=O]
[C+]=CC[CH-]C=O
C5H5O
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAACABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAIAAQAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAUAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6
11
5
10
0
0
81.029999
0.64588
17.07
0.276687
1
0
3
0.2
4
0.003366
39.900135
0.000589
43.679699
0.001402
6.825342
RAD-6
0train
InChI=1S/C13H14O6/c1-7-5-12(18-9(3)15)13(19-10(4)16)6-11(7)17-8(2)14/h5-6H,1-4H3
QISCBMGXIGQAFS-UHFFFAOYSA-N
[C][C][=Branch1][C][=O][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][=C][C]
CC(=O)Oc1cc(OC(C)=O)c(OC(C)=O)cc1C
c1ccccc1
C13H14O6
AAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAIACAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAAAAAEAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAUAgAAAACAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAABAAAAAAAAAgAAA==
19
33
19
33
1
1
266.079987
1.77092
78.900002
0.61247
6
0
3
0.307692
8
0.258408
532.180115
0.00115
242.869171
0.008164
2.183155
5462-27-1
(4,5-diacetyloxy-2-methylphenyl) acetate;(4,5-diacetoxy-2-methyl-phenyl) acetate;acetic acid (4,5-diacetoxy-2-methylphenyl) ester;acetic acid (4,5-diacetoxy-2-methyl-phenyl) ester;(4,5-diacetyloxy-2-methyl-phenyl) ethanoate;5462-27-1;NSC17166;1,2,4-Benzenetriol, 5-methyl-, triacetate;Toluene-2,4,5-triol, triacetate
(4,5-diacetyloxy-2-methylphenyl) acetate
NIST_Full
0train
InChI=1S/C6H8N2O2/c9-5-3-1-2-4-7-8-6-10/h4,6,9H,3,5H2,(H,8,10)
MHDIMDKIPXBBTQ-UHFFFAOYSA-N
[O][C][C][C][#C][C][=N][N][C][=O]
OCCC#CC=NNC=O
C6H8N2O2
AAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAgACIAAAAAAAAAAAQAAAAAAAAAAAAAAABAAABABAAAAAIAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAABEAAADAAAQAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAIAAAAAAAA==
10
18
9
17
0
0
140.059998
-0.896
61.689999
0.230911
3
2
3
0.333333
8
0.003867
175.92218
0.000677
111.444603
0.002881
3.975201
GDB10_2.2M_Full
0train
InChI=1S/C8H15NO/c1-6(9-3-4-9)8-5-10-7(8)2/h6-8H,3-5H2,1-2H3
FSXTXQADERFEJC-UHFFFAOYSA-N
[C][C][Branch1][Branch2][C][C][O][C][Ring1][Ring2][C][N][C][C][Ring1][Ring1]
CC(C1COC1C)N1CC1
C1OCC1CN1CC1
C8H15NO
AgAAAAAAAAAAAAIAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAIgAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAAAFAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAEgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA==
10
25
11
26
2
0
141.119995
0.7254
12.24
0.525375
2
0
2
1
8
0.008633
131.219284
0.000655
111.741852
0.002595
4.010655
GDB10_2.2M_Full
0train
InChI=1S/C6H8N2O2/c1-3-5(7)4-6(9)8(2)10/h1,4,10H,7H2,2H3
FQKHQNQNIXUSES-UHFFFAOYSA-N
[C][N][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][#C]
CN(O)C(=O)C=C(N)C#C
C6H8N2O2
AAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAgAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAABAAABABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAACAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAABAAgAAAgIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAgAAAAAAAAAAAAAQABAAAAAA==
10
18
9
17
0
0
140.059998
-0.6902
66.559998
0.219112
3
2
1
0.166667
8
0.004233
200.283585
0.000626
134.900604
0.002607
4.101988
GDB10_2.2M_Full
0train
InChI=1S/C9H15N/c1-3-6-10-7-4-5-9(2)8-10/h1,9H,4-8H2,2H3
AAYFKDVXDDHACZ-UHFFFAOYSA-N
[C][C][C][C][C][N][Branch1][Ring2][C][C][#C][C][Ring1][=Branch2]
CC1CCCN(CC#C)C1
C1CCNCC1
C9H15N
AAgAAAEAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAACECAAAAAAEAQAAAAAAgQAAAAAgIAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAACAAIAAAAAAAAAAAAAAAQAAACAAAAABBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
25
10
25
1
0
137.119995
1.3515
3.24
0.493063
1
0
1
0.777778
6
0.006641
134.153915
0.000651
87.967415
0.002809
2.86578
3-methyl-1-prop-2-ynylpiperidine;3-methyl-1-prop-2-ynyl-piperidine;3-methyl-1-propargyl-piperidine
3-methyl-1-prop-2-ynylpiperidine
GDB10_2.2M_Full
0train
InChI=1S/C6H10N2O/c1-6(4-8-5-6)9-3-2-7/h8H,3-5H2,1H3
FWXSDSABYFEURQ-UHFFFAOYSA-N
[C][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][O][C][C][#N]
CC1(CNC1)OCC#N
C1CNC1
C6H10N2O
AAAAAAAAAAAAAAEAAAAAAAAIAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAQAAAAAAEAAAAAAAAAAAAAQAAAAAAAAEgAAAAIAAASAAAAAAAAAAAAAAAAAAAAAAAAABAAAABAAAAAAAAAAAAABAAAAAAAAQAAAAAAAAAAAAAQAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
19
9
19
1
0
126.080002
-0.11152
45.049999
0.561088
3
1
2
0.833333
6
0.005015
134.483505
0.000664
94.797485
0.002192
3.715393
GDB10_2.2M_Full
0train
InChI=1S/C8H14N2/c1-7-2-5(7)8(4-9)6(3-7)10-8/h5-6,10H,2-4,9H2,1H3
SFKWWAKNOIUYLV-UHFFFAOYSA-N
[C][C][C][C][Ring1][Ring1][C][Branch1][Ring1][C][N][N][C][Ring1][Branch1][C][Ring1][=Branch2]
CC12CC1C1(CN)NC1C2
C1C2CC2C2NC12
C8H14N2
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10
24
12
26
3
0
138.119995
0.0856
47.959999
0.504253
2
2
1
1
6
0.496072
199.434265
0.000816
120.196228
0.002869
5.508631
GDB10_2.2M_Full
0train
InChI=1S/C13H30N4/c1-6-11(14-4)13(10(2)3)12(15-5)9-16-7-8-17-13/h10-12,14-17H,6-9H2,1-5H3
TYJWMSVOADCVMX-UHFFFAOYSA-N
[C][C][C][Branch1][Ring1][N][C][C][Branch1][O][N][C][C][N][C][C][Ring1][#Branch1][N][C][C][Branch1][C][C][C]
CCC(NC)C1(NCCNCC1NC)C(C)C
C1CNCCNC1
C13H30N4
AgAAAAAAAAAAEAEAAAAAAQAAQAAAAAAAAAAAAAAAQAAAAAAIQAACAAAAAAAAAAAAAAAAAAAQAAAAAEAAAAAAAAAACAAAAAAAAABACAAAAAAAAgAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAABAQAAAAAAAAAAACAAAABEEAAAAAAAAAAAAAAAAAAAEAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAgAAAAAAAAAAAAAAAAACAAEAA==
17
47
17
47
1
0
242.25
0.16
48.119999
0.55468
4
4
5
1
8
0.214731
215.464996
0.000998
189.340332
0.005995
4.613337
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H5N3O2/c9-3-4-5-8(7-6-4)1-2-10-5/h3H,1-2H2
AQKMOWYOYRLMCX-UHFFFAOYSA-N
[O][=C][C][=C][O][C][C][N][Ring1][Branch1][N][=N][Ring1][Branch2]
O=CC1=C2OCCN2N=N1
c1nnn2c1OCC2
C5H5N3O2
AAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAIAAgAAAAAAAAAAAAAACAAAAAAAAAAAAAQABAEAAABAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAkCAAEAAAAAAAAAQAAAAAAAAgAAAAAgAAAAACAAAABAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAEABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAACAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
15
11
16
2
1
139.039993
-0.517
57.009998
0.491189
5
0
1
0.4
9
0.005136
267.856812
0.000677
163.222534
0.002849
3.804122
GDB10_2.2M_Full
0train
InChI=1S/C6H9NO3/c1-2-6(1)3-8-4-7-10-5-9-6/h4H,1-3,5H2
OXUUVFQWRDNPDW-UHFFFAOYSA-N
[C][C][C][Ring1][Ring1][C][O][C][=N][O][C][O][Ring1][Branch2]
C1CC11COC=NOCO1
C1=NOCOC2(CC2)CO1
C6H9NO3
AAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAgAACAAAAAAAAAAAAAABAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAABQAAgAAAAAAAEAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAIAAAAAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAQAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAABAAAA==
10
19
11
20
2
0
143.059998
0.4832
40.049999
0.494911
4
0
0
0.833333
7
0.006453
153.071915
0.000669
149.140594
0.002653
4.898755
GDB10_2.2M_Full
0train
InChI=1S/C6H12N2O/c1-6(9)4-2-7-3-5(6)8-4/h4-5,7-9H,2-3H2,1H3
BEWBOHRMRLFSDU-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][C][N][C][C][Ring1][#Branch1][N][Ring1][=Branch1]
CC1(O)C2CNCC1N2
C1NCC2CC1N2
C6H12N2O
AAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAABAAQAAIAAAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
21
10
22
3
0
128.089996
-1.319
44.290001
0.378998
3
3
0
1
5
0.010575
119.019547
0.000663
77.967415
0.001984
5.534379
GDB10_2.2M_Full
0train
InChI=1S/C10H18N4O/c1-5(7(11)9(12)13)10-3-15-4-14-8(10)6(10)2/h4-8H,3,11H2,1-2H3,(H3,12,13)
PWORVVJPRIQKMC-UHFFFAOYSA-N
[C][C][Branch1][#Branch2][C][Branch1][C][N][C][Branch1][C][N][=N][C][C][O][C][=N][C][Ring1][=Branch1][C][Ring1][#Branch1][C]
CC(C(N)C(N)=N)C12COC=NC1C2C
C1=NC2CC2CO1
C10H18N4O
AgAAAAAAAAAAAgAAAAAAAAAQAgAAAAAAAAAAAAAAAAAAAAAIAQAAAAAAAAAAAAAEABAAAAAAAAAAAAAgAABAAAAACAAAAAAAAAAACACAAAAAAAEAAAAAAAABgAAAAAAAAAAEAICAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAAAAAAgIAAAAEgAAAAAAAQAAAAAAAAAICAAAAAAAAQAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAIAAAAAAAAABAAg==
15
33
16
34
2
0
210.149994
-0.05103
97.480003
0.449673
4
3
3
0.8
10
0.143379
316.54425
0.00104
179.93808
0.005433
5.630335
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H9N3/c1-3-6(2)7-4-9-10-5-8-7/h1,4-7H,2H3,(H,8,10)
NVCMGJOPOVWOQE-UHFFFAOYSA-N
[C][C][Branch1][Ring1][C][#C][C][C][=N][N][C][=N][Ring1][=Branch1]
CC(C#C)C1C=NNC=N1
C1=NCC=NN1
C7H9N3
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAgAAAAAABAACAAAAAAAAEAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAQAAAAAAAAAAAAAAAAAAAACAAAgAAAAAAAAAAAAAAgAAAAAAAABAQAAAAAAAAAAAAAAAAg==
10
19
10
19
1
0
135.080002
0.2416
36.75
0.51368
3
1
1
0.428571
8
0.004764
187.386978
0.000723
119.072159
0.002858
5.714431
GDB10_2.2M_Full
0train
InChI=1S/C22H28/c1-13-14(2)20-8-7-19(13)9-11-21-15(3)17(5)22(12-10-20)18(6)16(21)4/h7-8H,9-12H2,1-6H3
COWSCXIHIVAWAL-UHFFFAOYSA-N
[C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring2]
Cc1c2ccc(c1C)CCc1c(C)c(C)c(c(C)c1C)CC2
c1cc2ccc1CCc1ccc(cc1)CC2
C22H28
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAABAAAAEAAABAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAARAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAABAAAAAABAAAAAAAAAAAA==
22
50
24
52
6
2
292.220001
5.42092
0
0.607863
0
0
0
0.454545
8
186.158981
654.359253
0.001571
81.169922
0.006308
4.106929
77897-17-7
77897-17-7;Tricyclo(8.2.2.24,7)hexadeca-6,10,12,13,15-hexaene, 5,6,11,12,13,15-hexamethyl-;2,3,5,2',5',6'-Hexamethyl-[2.2]paracyclophane;Tricyclo[8.2.2.24,7]hexadeca-6,10,12,13,15-hexaene, 5,6,11,12,13,15-hexamethyl-
NIST_Full
0train
InChI=1S/C6H14N2O/c1-7-6(2-3-9)4-8-5-6/h7-9H,2-5H2,1H3
PJPLXVWGTTZPRW-UHFFFAOYSA-N
[C][N][C][Branch1][Ring2][C][C][O][C][N][C][Ring1][#Branch1]
CNC1(CCO)CNC1
C1CNC1
C6H14N2O
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAACIAAAAgAAAAAAAAAAAAAAEAAAAgAAAAAAAAAAAAAAAAAUgAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAABAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
23
9
23
1
0
130.110001
-1.0698
44.290001
0.455623
3
3
3
1
6
0.005902
85.548874
0.000696
83.101494
0.002097
3.444413
GDB10_2.2M_Full
0train
InChI=1S/C6H13NO3/c7-2-4-5(9)1-6(4,10)3-8/h4-5,8-10H,1-3,7H2
VJSCDZMKGBAXGU-UHFFFAOYSA-N
[N][C][C][C][Branch1][C][O][C][C][Ring1][Branch1][Branch1][C][O][C][O]
NCC1C(O)CC1(O)CO
C1CCC1
C6H13NO3
AAAAAAAAAAAAAAEABAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAEAABAAAAAAAAAAAAAAIACAAAAAAIAAAAAgAAAAEAAAAAAAAAgAAAAAAgAAAAAEAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAIAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAABAAAAAAAAAAA==
10
23
10
23
1
0
147.089996
-1.9507
86.709999
0.365418
4
4
2
1
5
0.551811
130.161331
0.000783
114.418297
0.002664
4.53626
GDB10_2.2M_Full
0train
InChI=1S/C8H14N2/c1-8(2,3)7-6-4-10(6)5-9-7/h5-7H,4H2,1-3H3
DWZYERXORQPQAQ-UHFFFAOYSA-N
[C][C][Branch1][C][C][Branch1][C][C][C][N][=C][N][C][C][Ring1][=Branch1][Ring1][Ring1]
CC(C)(C)C1N=CN2CC12
C1=NCC2CN12
C8H14N2
AAgAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAEAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIAAAAAAAAAAAAIAABAAAAAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAAAIAg==
10
24
11
25
2
0
138.119995
1.1272
15.37
0.457959
2
0
0
0.875
7
0.011486
178.186844
0.000774
119.428307
0.002602
4.853119
GDB10_2.2M_Full
0train
InChI=1S/C7H13NO2/c1-5-6(2)7(5)8(4-9)10-3/h4-7H,1-3H3
UGFWGDPDDVQBGN-UHFFFAOYSA-N
[C][O][N][Branch1][Ring1][C][=O][C][C][Branch1][C][C][C][Ring1][Ring2][C]
CON(C=O)C1C(C)C1C
C1CC1
C7H13NO2
AABAAQEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAACAAAAAAAAAAAAAAAAAAAYAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAACAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
23
10
23
1
0
143.089996
0.6606
29.540001
0.428809
2
0
3
0.857143
8
0.005868
129.567795
0.000627
116.446228
0.002248
4.375839
GDB10_2.2M_Full
0train
InChI=1S/C7H16O2/c1-3-8-6-5-7-9-4-2/h3-7H2,1-2H3
IOQSSIPMPIYMDF-UHFFFAOYSA-N
[C][C][O][C][C][C][O][C][C]
CCOCCCOCC
C7H16O2
ACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAgAAAAAAEAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAQAAAAAAAA==
9
25
8
24
0
0
132.119995
1.4495
18.459999
0.509143
2
0
6
1
3
0.005856
40.180809
0.000879
43.339851
0.002075
1.902673
3459-83-4
1,3-Diethoxypropane;3459-83-4;1,3-Diethoxypropane
1,3-Diethoxypropane
NIST_Full
0train
InChI=1S/C8H15NO/c1-8(2)7-10-6-4-3-5-9/h8H,5-7,9H2,1-2H3
JXMUIFIWTKOSTL-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][O][C][C][#C][C][N]
CC(C)COCC#CCN
C8H15NO
AgAAAAAAAAAAAAEAAABAAAACgAAAAAAAAAAABAAAAEAAAAAIAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAEAAA==
10
25
9
24
0
0
141.119995
0.6211
35.25
0.461705
2
1
3
0.75
8
0.004143
120.95462
0.000614
80.153633
0.002543
2.878772
GDB10_2.2M_Full
0train
InChI=1S/C6H9NO3/c8-6-7(9)5-3-4(5)1-2-10-6/h4-5,9H,1-3H2
GTOXUYSDOAHSRU-UHFFFAOYSA-N
[O][N][C][C][C][Ring1][Ring1][C][C][O][C][Ring1][Branch2][=O]
ON1C2CC2CCOC1=O
O=C1NC2CC2CCO1
C6H9NO3
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAIAAAAAEAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAIAAAEAAAAABQEAAAAAAAAAAAAAAAAAAAQAAIAAAAAAAAAAAIAAAAAAAECAAUAAAAAAAAAAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAEIAAAAAAAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
11
20
2
0
143.059998
0.6064
49.77
0.505157
3
1
0
0.833333
9
0.436855
170.37587
0.000822
154.106384
0.002876
3.92033
GDB10_2.2M_Full
0train
InChI=1S/C8H9N/c1-3-8(4-2)6-5-7-9/h1-2,5-6,8H,7,9H2
RCXHLQJBGNXQPL-UHFFFAOYSA-N
[N][C][C][=C][C][Branch1][Ring1][C][#C][C][#C]
NCC=CC(C#C)C#C
C8H9N
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAACAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAIAAAEAAAAAAAAAAAAAIAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAA==
9
18
8
17
0
0
119.07
0.3839
26.02
0.412596
1
1
2
0.25
7
0.003927
151.987106
0.000585
49.738594
0.001901
4.67518
GDB10_2.2M_Full
0train
InChI=1S/C9H12O/c1-3-9-6-8(2)4-5-10-7-9/h4-5,7H,2-3,6H2,1H3
FGFPJNABPQWXAR-UHFFFAOYSA-N
[C][C][C][=C][O][C][=C][C][=Branch1][C][=C][C][Ring1][Branch2]
CCC1=COC=CC(=C)C1
C=C1C=COC=CC1
C9H12O
AAAAAAgAAAAAAAEAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAIAABAAAAAAAAAAAAAAAEAAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAEAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAACAAAAEAAAAAAAAAgAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
10
22
1
0
136.089996
2.7705
9.23
0.538229
1
0
1
0.333333
6
0.007724
186.904953
0.00065
91.189476
0.002687
4.112406
GDB10_2.2M_Full
0train
InChI=1S/C8H14N2/c1-4-8(10(2)3)7-5-6-9-7/h1,7-9H,5-6H2,2-3H3
ZVNSZEXECFDIKU-UHFFFAOYSA-N
[C][N][Branch1][C][C][C][Branch1][Ring1][C][#C][C][C][C][N][Ring1][Ring2]
CN(C)C(C#C)C1CCN1
C1CNC1
C8H14N2
AgAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACABAACEAAAAAAAEAAAAAAAAgAAAAAIgAAAAAAAAQAAAAAAAggAAAAAAIIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
10
24
1
0
138.119995
-0.0883
15.27
0.536527
2
1
2
0.75
7
0.627658
141.826813
0.000823
105.519791
0.002589
4.376661
GDB10_2.2M_Full
0train
InChI=1S/C7H11NO2/c1-2-9-5-7-6(8)3-4-10-7/h2-4,6-7H,1,5,8H2
IKNPPNOZTZZKDF-UHFFFAOYSA-N
[N][C][C][=C][O][C][Ring1][Branch1][C][O][C][=C]
NC1C=COC1COC=C
C1=COCC1
C7H11NO2
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAQAAAAAAAEAAADAAAAAAAAAAAAAAAAAAIAAAAgAAAAAAAAAAAAACAAAAAAAAQAAAAAgAAgAAAAAAAAACAAAAAAAAAEAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAACAIAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAQAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAAAAAAAIAAAAA==
10
21
10
21
1
0
141.080002
0.3863
44.48
0.577954
3
1
3
0.428571
6
0.006171
144.541534
0.000656
127.192734
0.00277
4.752711
GDB10_2.2M_Full
0train
InChI=1S/C12H21N3O2/c1-9(6-13)11-3-4-12(17-11,5-10(2)15)7-16-8-14/h8-11,14H,3-5,7,15H2,1-2H3
FDDVIXCWCBRZDV-UHFFFAOYSA-N
[C][C][Branch1][C][N][C][C][Branch1][Branch1][C][O][C][=N][C][C][C][Branch1][Ring2][O][Ring1][=Branch2][C][Branch1][C][C][C][#N]
CC(N)CC1(COC=N)CCC(O1)C(C)C#N
C1CCOC1
C12H21N3O2
AgAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAgAAAAAAAACAAAAIAAAAEAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAACAAAAAAAEABADEAAAAAAAACAAAAABEAAAQAAAAQAAAAAAAAAAAAEAAAAAAAAAAAAAAAggAAAAAEkIAAAAQAAAAAAAAAAYIAAAAAAAAAAAAAAAAAAAAAAAAIACAAAAAAgABAAAAAAAAAAAAAACAAAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAA==
17
38
17
38
1
0
239.160004
1.42485
92.120003
0.541364
5
2
6
0.833333
10
0.158325
300.616089
0.00113
205.065399
0.006897
5.347395
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H12N2O/c1-5(9-6(2)10)7(3)4-8-7/h8H,1,4H2,2-3H3,(H,9,10)
UCGUHHAFDJDOEN-UHFFFAOYSA-N
[C][C][=Branch1][C][=O][N][C][=Branch1][C][=C][C][Branch1][C][C][C][N][Ring1][Ring2]
CC(=O)NC(=C)C1(C)CN1
C1CN1
C7H12N2O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAEAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAEIAAAAAEgAAAAAAAIQAACAAAQAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
10
22
10
22
1
0
140.089996
-0.0019
51.040001
0.530256
2
2
2
0.571429
7
0.005319
187.782791
0.000684
137.085205
0.00273
3.997641
GDB10_2.2M_Full
0train
InChI=1S/C6H15N3O/c1-5(4-7-2)9-6(10)8-3/h5,7H,4H2,1-3H3,(H2,8,9,10)
YYSLBPPMTLPJDD-UHFFFAOYSA-N
[C][N][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C]
CNCC(C)NC(=O)NC
C6H15N3O
AgAAAAAAAAAAAAEAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAAAAAAAAAQAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAEAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAgAAAAAAAAAAAgCAAABAAAAA==
10
25
9
24
0
0
145.119995
-0.4767
53.16
0.502324
2
3
3
0.833333
6
0.004817
113.560555
0.000679
126.88269
0.002683
2.908209
GDB10_2.2M_Full
0train
InChI=1S/C7H4O2/c1-3-6-4-9-7(8)5(6)2/h1,4H,2H2
UIYJZFZXLQXQPK-UHFFFAOYSA-N
[C][=C][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch1][C][#C]
C=C1C(=O)OC=C1C#C
C=C1C=COC1=O
C7H4O2
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9
13
9
13
1
0
120.019997
0.6165
26.299999
0.265861
2
0
0
0
7
0.005671
240.131989
0.000623
98.434586
0.002287
4.414641
GDB10_2.2M_Full
0train
InChI=1S/C12H14N2O3/c1-6-12-8(3-5-16-12)17-11(15)9(12)10-7(14-6)2-4-13-10/h2,4,6,8-9,13-14H,3,5H2,1H3
NZIYAEFKQHUOTJ-UHFFFAOYSA-N
[C][C][N][C][=C][Branch1][=Branch1][N][C][=C][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][S][Ring1][=Branch2][Ring1][Branch1]
CC1NC2=C(NC=C2)C2C(=O)OC3CCOC123
O=C1OC2CCOC23CNc2cc[nH]c2C13
C12H14N2O3
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17
31
20
34
4
1
234.100006
0.9968
63.349998
0.657199
4
2
0
0.583333
11
2.177671
497.695099
0.001158
261.709259
0.007161
5.428014
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H13N3/c1-7-2-3-9-6(8)4-5(7)10-7/h5,10H,2-4H2,1H3,(H2,8,9)
UQMDAALZLUNNOM-UHFFFAOYSA-N
[C][C][C][C][N][C][=Branch1][C][=N][C][C][Ring1][Branch2][N][Ring1][=Branch2]
CC12CCNC(=N)CC1N2
N=C1CC2NC2CCN1
C7H13N3
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10
23
11
24
2
0
139.110001
0.07757
57.82
0.416106
2
3
0
0.857143
5
0.013995
177.690033
0.000741
136.72905
0.002829
5.123398
GDB10_2.2M_Full
0train
InChI=1S/C12H14N2O2S/c1-4-5-10(16-8(2)3)9-6-14-7-11(13)17-12(9)15/h1,6-8,10,13H,5H2,2-3H3
WRFKEGDGOKSYPP-UHFFFAOYSA-N
[C][C][Branch1][C][C][O][C][Branch1][Ring2][C][C][#C][C][=C][N][=C][C][=Branch1][C][=N][S][C][Ring1][Branch2][=O]
CC(C)OC(CC#C)C1=CN=CC(=N)SC1=O
N=c1cnccc(=O)s1
C12H14N2O2S
QgAAgAAAAAAAAAEAAAAAAABAAAAEAAgAAAAAAAAgAAAAAAAIAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAABAABAAgAAAAAAAACQAAAABAAADACAAAAAAAAAAAAAAAAAAACAAACAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAIEAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAAACAAAAAAAAAAAAIAAAAAAAAAAAAAAgAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAQAAAAAAAAAAA==
17
31
17
31
1
1
250.080002
1.47217
63.040001
0.823061
5
1
4
0.416667
13
0.014528
531.01001
0.000985
215.350342
0.006263
4.267124
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H16O/c1-6-5-9-8(6)4-3-7(2)10-9/h6-9H,3-5H2,1-2H3
XLGJJNZXNLFCDS-UHFFFAOYSA-N
[C][C][C][C][O][C][Branch1][C][C][C][C][C][Ring1][=Branch2][Ring1][#Branch1]
CC1CC2OC(C)CCC12
C1COC2CCC2C1
C9H16O
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10
26
11
27
2
0
140.119995
2.2099
9.23
0.500987
1
0
0
1
5
0.526515
130.689957
0.000833
100.869179
0.002908
3.955735
GDB10_2.2M_Full
0train
InChI=1S/C12H16N2O3/c1-7-12(16)3-4-14-10(15)5-9(11(12)14)6-13-8(2)17-7/h5,7,15-16H,3-4,6H2,1-2H3
CTSPASBFQCXITH-UHFFFAOYSA-N
[C][C][O][C][Branch1][C][C][=N][C][C][=C][N][Branch1][=Branch2][C][C][C][Ring1][N][Ring1][Branch1][O][C][Branch1][C][O][=C][Ring1][#Branch2]
CC1OC(C)=NCC2=C3N(CCC13O)C(O)=C2
C1=NCc2ccn3c2C(CC3)CO1
C12H16N2O3
AAAEAAABAAAAAAAAAAAgAIAAAAAQAAAAAAAAAAAAAAAAACAAABAAAAAAAAAAAAAEAAAAAAAABQAAAAIAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAgCAAACAECAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAABAQAAAAAAAAAAhCAAAAAAAAAgCAAAAAAAAAAABABAAAAAAAAAAAAAAABAAEAAAAAAAAAAAAAAAAEAACAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAABAAAAAAAAA==
17
33
19
35
3
1
236.119995
1.1221
66.980003
0.709055
5
2
0
0.583333
13
0.328111
506.094177
0.001077
266.428314
0.006952
4.780656
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H12N2/c1-3-7-4-5-8(7)6-10-9-2/h1,7-8,10H,2,4-6H2
NJKHGWOXZJAVQS-UHFFFAOYSA-N
[C][=N][N][C][C][C][C][C][Ring1][Ring2][C][#C]
C=NNCC1CCC1C#C
C1CCC1
C8H12N2
AAAAAAAAAAAAAIEAAAAAAAAAAAAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAIAAAAAAAAAAAAAACAAAAAAAAAAAAAAAACEAAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAgAAAQBAAIAAAAAAAAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAAAAAAAAAAAAAAQAAABAACAAAAAAAAAAQEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
10
22
1
0
136.100006
0.851
24.389999
0.347012
2
1
3
0.625
7
0.006068
157.130753
0.000685
88.425049
0.002804
5.048688
GDB10_2.2M_Full
0train
InChI=1S/C11H16N2O3/c1-4-5-2-7(15)11(16)10-9(13-10)8(4)6(3-14)12-5/h3-10,12-13,15H,2H2,1H3
NJZVJBMPBBWZNY-UHFFFAOYSA-N
[C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][C][N][C][Ring1][Ring1][C][Ring1][O][C][Branch1][Ring2][N][Ring1][N][C][=O]
CC1C2CC(O)C(=O)C3NC3C1C(N2)C=O
O=C1CCC2CC(CN2)C2NC12
C11H16N2O3
AAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAACBAAAAAAAAAAAAEAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEkAAAAABAAAAABAAAEAAAAAAAgAAAAAAIQAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAAgAAEAAAAAQAgAEAAAAQAAAAAAAAAAAAAAIAIAAQACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAgIAAAAAAAEAAAAAAAAAAAAAIAAA==
16
32
18
34
3
0
224.119995
-1.5479
88.339996
0.370633
5
3
1
0.818182
9
1.351384
346.121368
0.00109
221.483704
0.006231
6.261971
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H5NO2/c1-5(9)6(4-8)2-3-7/h2,4H,1H3
RUHKPFUNOYUTLC-UHFFFAOYSA-N
[C][C][=Branch1][C][=O][C][Branch1][Ring1][C][=O][=C][C][#N]
CC(=O)C(C=O)=CC#N
C6H5NO2
AAAAAAAAAAAAAAAAAAAAAAEAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAABABAAAACAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAABAgAAAAAACAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAoAAAAAAAAAAAAAAAAAAAAAA==
9
14
8
13
0
0
123.029999
0.22428
57.93
0.173418
3
0
2
0.166667
6
0.004289
197.593628
0.000654
97.663406
0.002216
3.774419
GDB10_2.2M_Full
0train
InChI=1S/C5H8O/c1-2-4-6-5-3-1/h1,4H,2-3,5H2
DXXORRAZOHANJX-UHFFFAOYSA-N
[C][=O+1][C][C][CH1-1][C][Ring1][=Branch1]
C1=[O+]CC[CH-]C1
C1=[O+]CC[CH-]C1
C5H8O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgACAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAACAAAABAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAQAQAAAAAAAAAAAAAAAA==
6
14
6
14
1
0
84.059998
0.71909
11.3
0.232616
0
0
0
0.6
5
0.004594
48.958786
0.000605
49.679699
0.001467
6.487215
RAD-6
0train
InChI=1S/C10H17N5O2/c1-5(17)8(11)10-13-6-2-7(14-10)9(12)15(3-6)4-16/h4-8,12,17H,2-3,11H2,1H3,(H,13,14)
GHGAAJPXJVTSJK-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][Branch1][C][N][C][=N][C][C][C][Branch1][O][C][N][Branch1][Ring1][C][=O][C][Ring1][Branch2][=N][N][Ring1][N]
CC(O)C(N)C1=NC2CC(CN(C=O)C2=N)N1
N=C1NCC2CC1N=CN2
C10H17N5O2
AgAADAABAAAAAAAAAAQAAEAAAAAAAAgAAAAAAAgAAAAAAAAIACAAAAAAAAAgAAAEAACCAAAAAAAAAAABBAAAAACAAAAAAAAAAAAAAACAAAACBAAAIABAAAAAAAAIAAAAAAAEAIAIAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAQAAgAAAAAAgAAAAAAAIQAAAAAAAAIAAAAAAAAAAgABAAAAEAQAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
34
18
35
2
0
239.139999
-1.72723
114.800003
0.438086
6
4
3
0.7
9
0.229008
367.707764
0.001123
251.533051
0.007043
5.993339
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C12H18FNO3/c1-4-6-12(3,5-2)7-8(15)9(16)10(13)17-11(7)14/h14-16H,4-6H2,1-3H3
MWRHMEBSWMSWMF-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][C][F][O][C][Ring1][=Branch2][=N]
CCCC(C)(CC)C1=C(O)C(O)=C(F)OC1=N
N=c1cccco1
C12H18FNO3
AAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAQAAAAAAAAAAABAwAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAACAAAAAAIEAAAAACAAAAAAAAAAAAAAABJAAAAAABAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAQAAQgAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAABAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAUAAAEAAAAAAAAAAgAAAAAAAAAAAAAEAAAAAAAAAAAAAAAQAAAAAAAAAEAAAAAAAAAAAAAAAAAAA==
17
35
17
35
1
1
243.130005
2.77717
77.449997
0.760493
4
3
4
0.583333
11
0.104054
469.553925
0.001059
197.495773
0.006419
4.12617
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H9N3/c1-5-6-2-3-9-10(6)7(5)4-8/h3,5-7H,2H2,1H3
AELBWMJYWIGECD-UHFFFAOYSA-N
[C][C][C][C][C][=N][N][Ring1][Branch1][C][Ring1][#Branch1][C][#N]
CC1C2CC=NN2C1C#N
C1=NN2CCC2C1
C7H9N3
AAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAEAAAEAAAAAAAAAAABAAAAIAAAAIAAAAAAAABAEAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAACAAABAAAAAAAAABAAAAAAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAAAAQAAAAAAAAAIAAAAAAAAAAACAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
11
20
2
0
135.080002
0.58838
39.389999
0.487299
3
0
0
0.714286
7
0.008796
215.381332
0.000674
138.996979
0.002768
5.111578
GDB10_2.2M_Full
0train
InChI=1S/C6H7N3O/c7-2-4-9(6-8)3-1-5-10/h1,3,5-6,8H,4H2
HYLDGVRJEBHJLN-UHFFFAOYSA-N
[N][=C][N][Branch1][Ring2][C][C][#N][C][=C][C][=O]
N=CN(CC#N)C=CC=O
C6H7N3O
AAAAAAAEAAAAAAkQAAAAAAAAAAAAAAAAAgAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAABABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAIAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAgAAACIAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAA==
10
17
9
16
0
0
137.059998
0.13165
67.949997
0.19675
3
1
4
0.166667
8
0.003975
179.92218
0.00065
123.258385
0.002664
4.496321
GDB10_2.2M_Full
0train
InChI=1S/C15H26O4Si2/c1-17-13-11-9-8-10-12(13)14(18-20(2,3)4)15(16)19-21(5,6)7/h8-11,14H,1-7H3
AXAHAFRCRQFTMF-UHFFFAOYSA-N
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][O][Si][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][Si][Branch1][C][C][Branch1][C][C][C]
COc1ccccc1C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C
c1ccccc1
C15H26O4Si2
AgAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAgAAIAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAEAAACQAAAEAAgAAAAAAAAAAIAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAEAAAAAAQAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAQAAAAAAABAAAAAAAAAAgAARAAgAAAAAAAABAgAAAEACAAAAA==
21
47
21
47
1
1
326.140015
3.9659
44.759998
0.742148
4
0
6
0.533333
13
1.719503
489.182373
0.001299
238.718796
0.008728
3.21979
trimethylsilyl 2-(2-methoxyphenyl)-2-trimethylsilyloxyacetate;trimethylsilyl 2-(2-methoxyphenyl)-2-trimethylsilyloxy-acetate;2-(2-methoxyphenyl)-2-trimethylsilyloxyacetic acid trimethylsilyl ester;2-(2-methoxyphenyl)-2-trimethylsilyloxy-acetic acid trimethylsilyl ester;trimethylsilyl 2-(2-methoxyphenyl)-2-trimethylsilyloxy-ethanoate;Benzeneacetic acid, 2-methoxy-.alpha.-[(trimethylsilyl)oxy]-, trimethylsilyl ester;o-Methoxymandelic acid, trimethylsiloxy-, trimethylsilyl ester
trimethylsilyl 2-(2-methoxyphenyl)-2-trimethylsilyloxyacetate
NIST_Full
0train
InChI=1S/C8H17NO/c1-4-8(6-10-3)7(2)5-9/h6-7H,4-5,9H2,1-3H3
XUDOVXVQMNKLCW-UHFFFAOYSA-N
[C][C][C][=Branch1][Ring2][=C][O][C][C][Branch1][C][C][C][N]
CCC(=COC)C(C)CN
C8H17NO
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAIEAAAAAAgAAAAAAAAQAAAAAAAAAAAAgAAAAAAQAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAABAEAAAAAAAAAAABAAAAABAAAACAAAAAAAAAAAAEAAAAAEAAAAA==
10
27
9
26
0
0
143.130005
1.5215
35.25
0.605493
2
1
4
0.75
7
0.458637
109.825218
0.000791
82.078445
0.002574
3.864317
GDB10_2.2M_Full
0train
InChI=1S/C14H22ClNO/c1-9(10(2)14(3,4)5)13-6-12(15)11(8-17)7-16-13/h6-7,9-10,17H,8H2,1-5H3
QKEFMDRHMNGREI-UHFFFAOYSA-N
[C][C][Branch1][=N][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2]
CC(C(C)C(C)(C)C)C1=NC=C(CO)C(Cl)=C1
c1ccncc1
C14H22ClNO
AgAAAAAAAAAAAAEAAAAEAAAAAAAAEAAAAAAAQAAAAAACAAAYAAAAAAAAAAAAQAAEAAEAAAAAAAAAAAAAAAAgAAAAAAAAABIAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAIAAAAAgAAgAAAgAAAAAAAAAAAAAIAAAAIAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAABAAAAAAAAAAAACAAAAAACAAAAAAAAAAAAAAAAAgCAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
39
17
39
1
1
255.139999
4.013
33.119999
0.88526
2
1
3
0.642857
11
0.44396
384.298859
0.001071
154.091904
0.00647
3.610454
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3
COWFALGRNJAHKW-UHFFFAOYSA-N
[C][#C][C][Branch1][C][C][Branch1][C][O][C][C][C][Branch1][C][C][C]
C#CC(C)(O)CCC(C)C
C9H16O
AgAAAAAAAAAAQAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAQAAIAAAAAAAAAIAAAAAAAAAAAAAIAAAACAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAIIAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAABAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAA==
10
26
9
25
0
0
140.119995
1.8068
20.23
0.592627
1
1
3
0.777778
##TITLE=3,6-Dimethyl-1-heptyn-3-ol ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-4661 ##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=19549-98-5 ##$NIST MASS SPEC NO=232124 ##MOLFORM=C9 H16 O ##MW=140 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=15 ##LASTX=126 ##FIRSTY=99 ##MAXX=126 ##MINX=15 ##MAXY=9999 ##MINY=10 ##NPOINTS=76 ##PEAK TABLE=(XY..XY) 15,99 17,30 18,109 25,10 26,80 27,539 28,80 29,549 30,10 31,40 37,10 38,50 39,599 40,129 41,1059 42,159 43,1999 44,60 45,60 50,70 51,159 52,60 53,219 54,90 55,459 56,269 57,409 58,219 59,119 62,10 63,40 64,10 65,139 66,119 67,159 68,329 69,9999 70,609 71,229 72,20 73,10 75,10 77,169 78,30 79,519 80,99 81,169 82,40 83,119 84,929 85,90 86,10 91,469 92,90 93,70 94,10 95,70 96,20 97,289 98,30 99,10 103,10 105,129 106,20 107,379 108,40 109,10 110,20 111,40 112,10 114,10 121,20 122,10 123,10 125,339 126,30 ##END=
6
0.007091
128.153915
0.000729
71.924812
0.002388
3.532139
19549-98-5
3,6-dimethylhept-1-yn-3-ol;19549-98-5;3,6-Dimethyl-1-heptyn-3-ol;3,6-dimethylhept-1-yn-3-ol;SBB008759;NSC15980
3,6-dimethylhept-1-yn-3-ol
NIST_Full
0train
InChI=1S/C11H19N3O3/c1-6-5-11(17-8(6)10(12)13)9(7(2)15)14-3-4-16-11/h6,8-9,14H,3-5H2,1-2H3,(H3,12,13)
PGUUVXIMEOXDEK-UHFFFAOYSA-N
[C][C][C][C][Branch1][#Branch2][O][C][Ring1][Branch1][C][Branch1][C][N][=N][O][C][C][N][C][Ring1][O][C][Branch1][C][C][=O]
CC1CC2(OC1C(N)=N)OCCNC2C(C)=O
C1COC2(C1)CNCCO2
C11H19N3O3
AAAAAAAAAAQAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAgAAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAACAAAAABAEAgAAAAAAAAAAAAAAAAAAAAIgAAAAAAAAAAAAAAAAAAEAAAEAAAQAAAAAAAAoAAAAAEkAAAAAAAQQAAAAAAAAIIAABAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAICAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAABAAAAgAAAAAAAAgEAAAAAAAAAAAAAAAAAAEAA==
17
36
18
37
2
0
241.139999
-0.37893
97.43
0.452105
5
3
2
0.818182
10
0.208905
346.853363
0.001095
220.199493
0.006655
5.347197
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H11NO3/c1-4(2)6(10)7-5(9)3-8/h4,8H,3H2,1-2H3,(H,7,9,10)
XYMKGKYKWYWAKT-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][O]
CC(C)C(=O)NC(=O)CO
C6H11NO3
AgAAAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAIAAAAAAAQAAACAAAAAAAAAACAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
10
21
9
20
0
0
145.070007
-0.7225
66.400002
0.538417
3
2
2
0.666667
8
0.004138
151.071915
0.000693
126.307259
0.002489
2.281335
GDB10_2.2M_Full
0train
InChI=1S/C6H10N2O2/c1-7-4-8-2-6(3-8)10-5-9/h4-6H,2-3H2,1H3
OFPADRQPGUNYTI-UHFFFAOYSA-N
[C][N][=C][N][C][C][Branch1][Ring2][C][Ring1][Ring2][O][C][=O]
CN=CN1CC(C1)OC=O
C1CNC1
C6H10N2O2
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10
20
10
20
1
0
142.070007
-0.4983
41.900002
0.302922
3
0
3
0.666667
8
0.004333
140.683243
0.000623
111.784447
0.002612
4.191541
GDB10_2.2M_Full
0train
InChI=1S/C8H10N2/c1-3-8(9)5(2)4-6-7(8)10-6/h1,6-7,10H,2,4,9H2
VJKVTUYISWXHMQ-UHFFFAOYSA-N
[N][C][Branch1][Ring1][C][#C][C][N][C][Ring1][Ring1][C][C][Ring1][Branch2][=C]
NC1(C#C)C2NC2CC1=C
C=C1CC2NC2C1
C8H10N2
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10
20
11
21
2
0
134.080002
-0.3826
47.959999
0.269315
2
2
0
0.5
7
0.013638
238.13237
0.00087
125.536079
0.002708
5.58864
GDB10_2.2M_Full
0train
InChI=1S/C13H27NO3/c1-5-11(15)10-8-14-13(2,3)12(16-4)6-7-17-9-10/h10-12,14-15H,5-9H2,1-4H3
XWMUUPGSPPYYSW-UHFFFAOYSA-N
[C][C][C][Branch1][C][O][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][C][C][O][C][Ring1][O][O][C]
CCC(O)C1CNC(C)(C)C(CCOC1)OC
C1CCOCCCNC1
C13H27NO3
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17
44
17
44
1
0
245.199997
1.177
50.720001
0.783677
4
2
3
1
8
0.172535
220.710114
0.002098
180.911774
0.006279
4.689376
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C12H18N4O/c1-3-11-6-10(9(2)8-17)7-16-12(13)15-5-4-14-11/h4-7,9,17H,3,8H2,1-2H3,(H2,13,15,16)
OLBWJXRTTYZBTE-UHFFFAOYSA-N
[C][C][C][=N][C][=C][N][C][=Branch1][C][=N][N][=C][C][=Branch1][Ring2][=C][Ring1][O][C][Branch1][C][C][C][O]
CCC1=NC=CNC(=N)N=CC(=C1)C(C)CO
N=c1nccccncc[nH]1
C12H18N4O
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17
35
17
35
1
1
234.149994
1.06677
85.650002
0.730799
4
3
3
0.416667
12
0.026343
468.313934
0.001135
196.552856
0.006654
4.040874
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H4N2S/c1-2-6-5-4(1)3-7-8-5/h1-3,6H
MQZZGXREUVYTKY-UHFFFAOYSA-N
[N][C][=C][C][=C][Ring1][Branch1][S][N][=C][Ring1][Branch1]
N1C=CC2=C1SN=C2
c1cc2cnsc2[nH]1
C5H4N2S
AAAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAQgAAAAAAAAAAAAAAAAAAAAAAAACAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAACAAAAAAAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAEAICAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
8
12
9
13
2
2
124.010002
1.6244
28.68
0.56769
2
1
0
0
6
0.609785
231.760498
0.000784
112.088455
0.002187
3.701835
GDB10_2.2M_Full
0train
InChI=1S/C6H8N2O2/c7-6-4-9-3-5-1-2-10-8(5)6/h1,7H,2-4H2
MCMKJKNUXBOSCO-UHFFFAOYSA-N
[N][=C][C][O][C][C][=C][C][O][N][Ring1][=Branch2][Ring1][Branch1]
N=C1COCC2=CCON12
N=C1COCC2=CCON12
C6H8N2O2
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10
18
11
19
2
0
140.059998
0.12497
45.549999
0.519653
3
1
0
0.5
7
0.50291
199.9245
0.00083
168.825424
0.002848
4.629344
GDB10_2.2M_Full
0train
InChI=1S/C8H13N/c1-3-7-6(2)4-5-8(7)9/h4-5,7-8H,2-3,9H2,1H3
XWFNETKHLZXSMX-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][N][C][=C][C][Ring1][=Branch1][=C]
CCC1C(N)C=CC1=C
C=C1C=CCC1
C8H13N
AAAAAAgAAAAAAAEAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAEAAAgAAAAAAAAAAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgEAAAAAgAACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAAAAACAAAAAAA==
9
22
9
22
1
0
123.099998
1.4659
26.02
0.56102
1
1
1
0.5
6
0.440271
146.646622
0.0008
74.248367
0.002267
4.515846
GDB10_2.2M_Full
0train
InChI=1S/C7H8N2O/c1-6(10)4-7-5-8-2-3-9-7/h2-3,5H,4H2,1H3
HKVMSCXHSSBGRU-UHFFFAOYSA-N
[C][C][=Branch1][C][=O][C][C][=C][N][=C][C][=N][Ring1][=Branch1]
CC(=O)Cc1cnccn1
c1cnccn1
C7H8N2O
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10
18
10
18
1
1
136.059998
0.6081
42.849998
0.597782
3
0
2
0.285714
7
0.250242
220.307526
0.000897
132.764893
0.003071
2.303609
1-pyrazin-2-ylpropan-2-one;1-(2-pyrazinyl)propan-2-one;1-pyrazin-2-ylacetone;Acetonylprazine;Pyrazine, acetonyl
1-pyrazin-2-ylpropan-2-one
NIST_Full
0train
InChI=1S/C8H12O2/c1-7-6-8(9-2)4-3-5-10-7/h3,5-6,8H,4H2,1-2H3
ZAKGEYPWDSZKDA-UHFFFAOYSA-N
[C][O][C][C][C][=C][O][C][Branch1][C][C][=C][Ring1][Branch2]
COC1CC=COC(C)=C1
C1=COC=CCC1
C8H12O2
AAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAIAAAAAEAABCAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAACAAQUAAAgAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAAAEAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAACAAAA==
10
22
10
22
1
0
140.080002
1.8392
18.459999
0.552937
2
0
1
0.5
6
0.006938
158.640533
0.000645
114.869179
0.002692
4.228201
GDB10_2.2M_Full
0train
InChI=1S/C5H9N3OS/c1-3-4-8(6-2)5(10)7-9/h3,9H,1-2,4H2,(H,7,10)
TUTZWQOSVQZQOX-UHFFFAOYSA-N
[O][N][C][=Branch1][C][=S][N][Branch1][Ring2][C][C][=C][N][=C]
ONC(=S)N(CC=C)N=C
C5H9N3OS
AAAAAAAAAAAAEAEAAkAAAAAEAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAEACAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAQAAAAAAAAAEACAACgAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==
10
19
9
18
0
0
159.050003
0.3537
47.860001
0.269921
3
2
3
0.2
8
0.00443
156.972046
0.000699
137.02002
0.002629
4.201925
GDB10_2.2M_Full
0train
InChI=1S/C9H8Cl2N2O2/c10-5-8(14)12-13-9(15)6-1-3-7(11)4-2-6/h1-4H,5H2,(H,12,14)(H,13,15)
SNTDMGMZOXNPPJ-UHFFFAOYSA-N
[O][=C][Branch1][=Branch2][N][N][=C][Branch1][C][O][C][Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
O=C(NN=C(O)CCl)c1ccc(Cl)cc1
c1ccccc1
C9H8Cl2N2O2
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAQAAAAAAAAAAAIAAAAAAAAAAAAAAAQAAAAAAAAAAAAAIAAAAAAAAAAAAABAAIAAAAEEAAIAAAAAAAAAAAAIAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAIIAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAgAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIACAACAAAAAABAAAAAAAAARAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
15
23
15
23
1
1
246
2.1801
61.689999
0.371898
2
2
3
0.111111
11
0.016321
376.203674
0.001039
174.824402
0.005098
2.311771
50677-27-5
4-chloro-N'-(2-chloroacetyl)benzohydrazide;4-chloro-N'-(2-chloro-1-oxoethyl)benzohydrazide;4-chloro-N'-(2-chloroethanoyl)benzohydrazide;50677-27-5;ZINC00153384;1-(Chloroacetyl)-2-(p-chlorobenzoyl) hydrazine;9G-921
4-chloro-N'-(2-chloroacetyl)benzohydrazide
NIST_Full
0train
InChI=1S/C9H12O/c1-4-7-5-2-3-6(7)8(5)9(4)10/h5-10H,1-3H2
RZLPDOMHLPMFLS-UHFFFAOYSA-N
[O][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][Branch1][C][Ring1][Branch2][=C]
OC1C2C3CCC2C3C1=C
C=C1CC2C3CCC2C13
C9H12O
AAAAAAgAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAEAAAAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAICAAAAAAAAIAAAAABAABAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
12
24
5
0
136.089996
1.1893
20.23
0.495834
1
1
0
0.777778
6
0.084653
196.773804
0.000821
72.774437
0.002429
5.599703
GDB10_2.2M_Full
0train
InChI=1S/C7H8O/c1-4-5-2-3-6(4)7(5)8/h2-6H,1H3
XXCPNCYYXDLGDX-UHFFFAOYSA-N
[C][C][C][C][=C][C][Ring1][Branch1][C][Ring1][Branch1][=O]
CC1C2C=CC1C2=O
O=C1C2C=CC1C2
C7H8O
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8
16
9
17
3
0
108.059998
1.0074
17.07
0.423072
1
0
0
0.571429
6
0.009542
153.225632
0.000635
50.264664
0.001662
4.872233
GDB10_2.2M_Full
0train
InChI=1S/C14H22N2O/c1-9-10-8-16(2)13(9)12-5-3-4-11(10)14(12,17)6-7-15/h9-13,17H,3-6,8H2,1-2H3
SAIIIRKRSFRTNY-UHFFFAOYSA-N
[C][C][C][C][N][Branch1][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][#Branch2][C][Ring1][=Branch1][Branch1][C][O][C][C][#N]
CC1C2CN(C)C1C1CCCC2C1(O)CC#N
C1CC2CC(C1)C1CC2CN1
C14H22N2O
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAABAAAAAAIIQBAAAAAAAAAAIAAAAAABAAIAAAAAAIAAAAAEAIAAAAECAAAAAAAAAAAAAAAgQAAAAkgAAAAIAAAAAAAASBAAAAAAAgAAAAAAAAAAAAAAAACAAIAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAEAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAgAAAAEAA==
17
39
19
41
3
0
234.169998
1.62738
47.259998
0.749827
3
1
1
0.928571
9
5.358117
363.723938
0.001226
190.954376
0.00698
5.877381
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H13N3/c1-6-5-9(6)4-2-3-8-7/h3,6H,2,4-5,7H2,1H3
MQIJCELNMLPBHP-UHFFFAOYSA-N
[C][C][C][N][Ring1][Ring1][C][C][C][=N][N]
CC1CN1CCC=NN
C1CN1
C6H13N3
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9
22
9
22
1
0
127.110001
0.0251
41.389999
0.251278
3
1
3
0.833333
6
0.005188
110.870598
0.000625
102.070534
0.002409
4.222527
GDB10_2.2M_Full
0train
InChI=1S/C8H12O2/c1-3-8(2,10)6-4-5-7-9/h1,4,6,9-10H,5,7H2,2H3
JUBAVWYICQOYOL-UHFFFAOYSA-N
[C][C][Branch1][C][O][Branch1][=Branch1][C][=C][C][C][O][C][#C]
CC(O)(C=CCCO)C#C
C8H12O2
AAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAIAAAACAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAgAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAIAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAABAAAAAAAAAAAAA==
10
22
9
21
0
0
140.080002
0.3092
40.459999
0.437255
2
2
3
0.5
7
0.005053
151.130753
0.000627
88.264664
0.002658
4.287658
GDB10_2.2M_Full
0train
InChI=1S/C6H14N2O2/c1-3-5(8-9)6(4-7)10-2/h6,9H,3-4,7H2,1-2H3
XWEOOESRKHZECV-UHFFFAOYSA-N
[C][C][C][=Branch1][Ring1][=N][O][C][Branch1][Ring1][C][N][O][C]
CCC(=NO)C(CN)OC
C6H14N2O2
AgAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAQABAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAIAEAAAAAAAAAAMACAAAAAgAAAAAAAAQAAAAAAAAAAAAgAAAAAAAAAAAAAgAIAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
9
23
0
0
146.110001
0.2003
67.839996
0.338002
4
2
4
0.833333
7
0.004391
110.315445
0.000614
117.104752
0.0025
3.93317
GDB10_2.2M_Full
0train
InChI=1S/C7H8N2O/c10-7-3-4-6(3)9-1-2(8-4)5(7)9/h2-6,8H,1H2
VFUGGCRDBATLIB-UHFFFAOYSA-N
[O][=C][C][C][N][C][C][N][Branch1][=Branch1][C][Ring1][#Branch1][Ring1][=Branch1][C][Ring1][=Branch2][Ring1][Branch1]
O=C1C2C3NC4CN(C23)C14
O=C1C2C3NC4CN(C14)C32
C7H8N2O
IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAABAAAAAAAAAAAAEAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAggAAAAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAQAAAAAAAAQAAAAAAAEAAAAAAAAAAAQAAAAAAAAAAABABAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAABAAAAAAAAAAAA==
10
18
13
21
6
0
136.059998
-1.4079
32.34
0.443927
3
1
0
0.857143
6
0.106592
251.990662
0.000845
166.464157
0.003021
6.682202
GDB10_2.2M_Full
0train
InChI=1S/C11H14N2O2/c1-2-15-11-12-4-8-9-6-14-5-7(9)3-10(8)13(1)11/h3,7-9H,1-2,4-6H2
QQURFSIQOAHXNT-UHFFFAOYSA-N
[C][C][N][C][Branch1][Ring2][O][Ring1][Branch1][=N][C][C][C][C][O][C][C][Ring1][Branch1][C][=C][Ring1][=N][Ring1][Branch2]
C1CN2C(O1)=NCC1C3COCC3C=C21
C1=C2C(CN=C3OCCN23)C2COCC12
C11H14N2O2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAgQAAAAAAAAEAAAAAAAAACKAAAAAAAAAAAAIAEAAAAAAAAAAAAhEAAAAAAEAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAQCAAAAQECAAEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAEAAAAAAAAAAAAAAEABAAAAAAIAAAAAACAAABAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAgAAAAAASAAAAAAAAAAAAAAAAAAAAA==
15
29
18
32
4
0
206.110001
0.4645
34.060001
0.577325
4
0
0
0.727273
13
0.174902
363.599426
0.001038
227.183197
0.005934
5.016939
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H13N3/c1-4-6(8)3-10-2-5(10)7(4,6)9/h4-5H,2-3,8-9H2,1H3
ZTUCDRFAROBPHD-UHFFFAOYSA-N
[C][C][C][Branch1][C][N][C][N][C][C][Ring1][Ring1][C][Ring1][Branch2][Ring1][#Branch1][N]
CC1C2(N)CN3CC3C12N
C1C2CN3CC3C12
C7H13N3
AAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAECAAAAAAAAAAAAAACkAAAAAMgAAAAAAAAAAAAAAAgAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAIAAAAAAAAAAAAACAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAA==
10
23
12
25
3
0
139.110001
-1.2711
55.049999
0.411347
3
2
0
1
6
0.056808
212.896759
0.000815
139.179932
0.002832
5.563587
GDB10_2.2M_Full
0train
InChI=1S/C8H18O/c1-7(2)5-6-8(3)9-4/h7-8H,5-6H2,1-4H3
GCHRSZFBSDSZGV-UHFFFAOYSA-N
[C][O][C][Branch1][C][C][C][C][C][Branch1][C][C][C]
COC(C)CCC(C)C
C8H18O
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
27
8
26
0
0
130.139999
2.4575
9.23
0.567701
1
0
4
1
5
0.004813
59.587975
0.000581
63.01955
0.002041
2.693768
2-methoxy-5-methylhexane;2-methoxy-5-methyl-hexane
2-methoxy-5-methylhexane
GDB10_2.2M_Full
0train
InChI=1S/C12F10N2O/c13-1-3(15)7(19)11(8(20)4(1)16)23-24(25)12-9(21)5(17)2(14)6(18)10(12)22
VJFFOJXQWKTCSS-UHFFFAOYSA-N
[O-1][N+1][=Branch2][Ring1][#Branch1][=N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F]
[O-][N+](=Nc1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
c1ccc(N=[NH+]c2ccccc2)cc1
C12F10N2O
AAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAIIIAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAgAAAAAAAAAAAAABAACAAAAAAAIAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAA==
25
25
26
26
2
2
377.98999
5.0033
38.43
0.18099
2
0
2
0
9
37.440979
869.077759
0.00145
253.383102
0.009988
3.210376
1800-29-9
oxido-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)iminoazanium;oxido-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)imino-ammonium;oxido-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)iminoammonium;oxido-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)imino-azanium;1800-29-9;Diazene, bis(pentafluorophenyl)-1-oxide;Diazene, bis(pentafluorophenyl)-, 1-oxide
oxido-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)iminoazanium
NIST_Full
0train
InChI=1S/C8H18N2/c1-6-3-4-8(6)10-7(2)5-9/h6-8,10H,3-5,9H2,1-2H3
ZRUWQVAIDDJRAN-UHFFFAOYSA-N
[C][C][Branch1][Ring1][C][N][N][C][C][C][C][Ring1][Ring2][C]
CC(CN)NC1CCC1C
C1CCC1
C8H18N2
AgAAAAAAAAAAAAEAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAgAAAAQAgAAAAAAAAAAAAAAAQCIAAAAAAAAQAAAAAAAAAAAACAAIAAAAAAAAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAACAAAAAAAAAAAAAAAAACBAAAAA==
10
28
10
28
1
0
142.149994
0.7217
38.049999
0.609144
2
2
3
1
6
0.455309
103.43071
0.000797
99.706009
0.002741
3.599993
GDB10_2.2M_Full
0train
InChI=1S/C7H13NO2/c1-4(8)7-9-5(2)6(3)10-7/h4,6-7H,2,8H2,1,3H3
RUPOPHWMEYXTFG-UHFFFAOYSA-N
[C][C][Branch1][C][N][C][O][C][Branch1][C][C][C][=Branch1][C][=C][O][Ring1][#Branch1]
CC(N)C1OC(C)C(=C)O1
C=C1COCO1
C7H13NO2
BgAAAAgAAABAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAACAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAgAAAAAAAAAAAAAAAAAAAIAgACAAAAAAAAAAAAAAAAAA==
10
23
10
23
1
0
143.089996
0.6087
44.48
0.584523
3
1
1
0.714286
6
0.006463
144.541534
0.000695
121.682953
0.002743
4.948833
GDB10_2.2M_Full
0train
InChI=1S/C13H23N3O/c1-3-10-5-11(15)7-13(17)9(2)4-12(6-10)16-8-14/h1,8-13,17H,4-7,15H2,2H3,(H2,14,16)
UWRAJMMCPFBRDV-UHFFFAOYSA-N
[C][C][C][C][Branch1][P][C][C][Branch1][O][C][C][Branch1][C][N][C][C][Ring1][#Branch2][O][C][#C][N][=C][N]
CC1CC(CC(CC(N)CC1O)C#C)N=CN
C1CCCCCCCC1
C13H23N3O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAAACAAAAAAIAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAIAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAASEAgAAAAAEAAAAAAAAgAAAggAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAYAAAAQACAAAAAAAAAAAAAAAAAAAAAAAAAAACAEAAAAAAAACAAACACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEgAAAAAAAAAAAAAAAAAAAAEACAAAAAAAA==
17
40
17
40
1
0
237.179993
0.4897
84.629997
0.352358
3
3
1
0.769231
10
0.209201
286.879395
0.001097
167.709259
0.006585
5.713422
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H9NO2/c1-5-2-3-6(8-10)7(9)4-5/h4,10H,2-3H2,1H3
KOUAZMVWGUWVDC-UHFFFAOYSA-N
[C][C][=C][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][Ring1][#Branch1][=N][O]
CC1=CC(=O)C(CC1)=NO
N=C1CCC=CC1=O
C7H9NO2
AAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAgAAAAAAABAAAAAAQAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAABAAAAAAAAAAAIAAACAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAEAAQAAAAAAAAAAAAAAAAAAAAAAgAAAgAAAAAAAQAAAAgAAAAAAAAAAA==
10
19
10
19
1
0
139.059998
1.1258
49.66
0.403626
3
1
0
0.428571
7
0.00592
215.645996
0.000652
116.951118
0.002723
3.277577
GDB10_2.2M_Full
0train
InChI=1S/C6H12N2O2/c1-10-4-2-3-8-6(9)5(4)7/h4-5H,2-3,7H2,1H3,(H,8,9)
RVBWQMIDEOZOOU-UHFFFAOYSA-N
[C][O][C][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][N]
COC1CCNC(=O)C1N
O=C1CCCCN1
C6H12N2O2
AAAAAAAAAAAAAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAQAAAAAAAAgAAAAAAAAAAAEAAAgAAAAAAAAAAAAgABAAIAgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAAABAAAQAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
10
22
1
0
144.089996
-1.1514
64.349998
0.488079
3
2
1
0.833333
7
0.535011
146.683243
0.000838
140.800751
0.002751
3.732765
GDB10_2.2M_Full
0train
InChI=1S/C13H20N4/c1-8-6-10(16-7-14)13-9-4-2-3-5-11(12(9)15)17(8)13/h6-7,9,11-12H,2-5,15H2,1H3,(H2,14,16)
BFPDBPMHXYPMJG-UHFFFAOYSA-N
[C][C][=C][C][Branch1][Ring2][N][C][=N][=C][C][C][C][C][C][C][Branch1][Branch1][C][Ring1][#Branch1][N][N][Ring1][S][Ring1][#Branch2]
CC1=CC(NC=N)=C2C3CCCCC(C3N)N12
c1cc2n(c1)C1CCCCC2C1
C13H20N4
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAACAABgIAAAAAAAAAAQAACAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAoIBAAAAECAAAAAAAAAAAAAABgQAAAAAgAAAAAAAAAAAAAAAQCIAAAAAAAAAQAAAAAQAAAAAAAAIAAAAAIAABABAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAEAAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAA==
17
37
19
39
3
1
232.169998
2.35509
66.830002
0.541013
3
3
2
0.615385
11
1.412994
448.51709
0.001163
221.30098
0.007082
5.252836
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H10N2O2/c1-7-10-6-5-8-3-2-4-9-6/h2,4,6,8H,1,3,5H2
NPZUCOVCGXBINU-UHFFFAOYSA-N
[C][=N][O][C][C][N][C][C][=C][O][Ring1][#Branch1]
C=NOC1CNCC=CO1
C1=COCCNC1
C6H10N2O2
gAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAACAAAAAIBAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAEAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAABAgAAAAAABAAAAAAIAAAAAAAAAAAAIAAAAhAAAAAAAAgAAAAAAAEAgAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAABAAAAA==
10
20
10
20
1
0
142.070007
0.0782
42.849998
0.438249
4
1
2
0.5
9
0.005104
135.709503
0.000801
145.598236
0.002752
5.014046
GDB10_2.2M_Full
0train
InChI=1S/C8H12N2/c1-4-6-8(7-9)10(3)5-2/h8H,5H2,1-3H3
ZNBAUBMJYHEYMF-UHFFFAOYSA-N
[C][C][N][Branch1][C][C][C][Branch1][Ring1][C][#N][C][#C][C]
CCN(C)C(C#N)C#CC
C8H12N2
AgGAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAIAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAACAQAAAAAQAAAAAAABAAAAAAAAAAAAAgAAAIAAAAAAAAAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
9
21
0
0
136.100006
0.85358
27.030001
0.526189
2
0
2
0.625
7
0.004976
179.659836
0.000611
104.7649
0.002506
4.317902
GDB10_2.2M_Full
0train
InChI=1S/C7H16N2O/c8-4-5-10-7-3-1-2-6(7)9/h6-7H,1-5,8-9H2
YLGRBXAUVVMNOQ-UHFFFAOYSA-N
[N][C][C][O][C][C][C][C][C][Ring1][Branch1][N]
NCCOC1CCCC1N
C1CCCC1
C7H16N2O
ACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAABAAAEAAAAAAAAAAQAAAgAAAACAAAAAAAAAAAEAAAAAAAAAgAAAAAEgQAAAAgAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEBAAAAAAAgAAAAABAAAAAAAAAAAAAAAAAAAA==
10
26
10
26
1
0
144.130005
-0.1585
61.27
0.578378
3
2
3
1
6
0.472664
97.606895
0.000778
108.64711
0.002775
3.385473
GDB10_2.2M_Full
0train
InChI=1S/C10H22S/c1-3-4-5-6-7-8-9-10-11-2/h3-10H2,1-2H3
FCRSULZJMFDBIK-UHFFFAOYSA-N
[C][C][C][C][C][C][C][C][C][S][C]
CCCCCCCCCSC
C10H22S
AAgAAAAAAAAAAAEAAAAQAAAAAAAAAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAIAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAAAAAAAA==
11
33
10
32
0
0
174.139999
4.1
0
0.499209
1
0
8
1
5
0.253627
53.893116
0.000854
74.339851
0.003338
1.823369
1-methylsulfanylnonane;1-(methylthio)nonane;methyl nonyl sulfide;2-Thiaundecane
1-methylsulfanylnonane
NIST_Full
0train
InChI=1S/C8H12N2/c1-3-7-4-8(7,9)6(2)10-5-7/h1,6,10H,4-5,9H2,2H3
QBEFNJZBRCGGHW-UHFFFAOYSA-N
[C][C][N][C][C][Branch1][Branch2][C][C][Ring1][=Branch1][Ring1][Ring1][N][C][#C]
CC1NCC2(CC12N)C#C
C1NCC2CC12
C8H12N2
AAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAACAIAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAEAgAABAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgCEAAAAAAAEAAAAAAAAkAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAA==
10
22
11
23
2
0
136.100006
-0.3011
38.049999
0.448597
2
2
0
0.75
6
0.019593
213.787704
0.000704
119.026306
0.002771
5.651373
GDB10_2.2M_Full
0train
InChI=1S/C12H19N3O2/c1-7-4-14-10-6-15(8(2)12(7)10)5-9(16)3-11(13)17/h6-7,9,14,16H,3-5H2,1-2H3,(H2,13,17)
QUDPUEIRDQFFET-UHFFFAOYSA-N
[C][C][C][N][C][=C][N][Branch1][N][C][C][Branch1][C][O][C][C][Branch1][C][N][=O][C][Branch1][C][C][=C][Ring1][S][Ring1][=N]
CC1CNC2=CN(CC(O)CC(N)=O)C(C)=C12
c1[nH]cc2c1CCN2
C12H19N3O2
AgAABAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAAAAgAAAAgCAAAAAAAAAAQAAAAAAABAAAAAAAAAAAAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABECAAAAAAAAAAAAIAAgAAIAAAgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAEACAAAAAAAAAAABAAAAAAAAAAAIQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAEAAAAAEAAAAIgAAAAAAAAAABEAgAABAAgBAAAAAAAAEAAAAAAAABAAA==
17
36
18
37
2
1
237.149994
0.56182
80.279999
0.715559
4
3
4
0.583333
11
0.17408
439.204285
0.001153
230.317276
0.00739
4.052836
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C11H17N3O3/c1-4-6-7(11(16)17)8(15)10-13-5(2)9(12-3)14(6)10/h6-8,12,15H,4H2,1-3H3,(H,16,17)
IYZDFJRDHZZLBG-UHFFFAOYSA-N
[C][C][C][C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][=N][C][Branch1][C][C][=C][Branch1][Ring1][N][C][N][Ring1][N][Ring1][Branch2][C][Branch1][C][O][=O]
CCC1C(C(O)C2=NC(C)=C(NC)N12)C(O)=O
c1cn2c(n1)CCC2
C11H17N3O3
AAAAAQAAAAAAAAEQAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAQAAAAACACAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAACAAACAAAAAAAAAAAgAAAAAAgAACAAAAAAAAAAAAQAAAAAAAAAAACAAAAIQAAAAAAAAAAAAAAAAABAAAAAAAMAAAEAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAEAAAAAAAAAAAAAAAACAgAAABABAAAAgAAAAAAAAAQAAAEAAAAAAAA==
17
34
18
35
2
1
239.130005
0.93212
87.379997
0.730085
5
3
3
0.636364
14
0.065394
455.059296
0.001233
223.30098
0.006706
4.268639
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H9N3O/c1-4(9)8-5(6)2-3-7-8/h6-7H,2-3H2,1H3
NJUSBLUDFNITQD-UHFFFAOYSA-N
[C][C][=Branch1][C][=O][N][N][C][C][C][Ring1][Branch1][=N]
CC(=O)N1NCCC1=N
N=C1CCNN1
C5H9N3O
AAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAACQAAAABAAAAQAAAAAAAAAAAAAAAAAAAIAACAIAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAQAAAAAAAAAAAAAABAAAAAAAAAAAAAAEAAAAAAAAAAAABAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
9
18
9
18
1
0
127.07
-0.27953
56.189999
0.469922
3
2
0
0.6
6
0.005287
154.282104
0.000682
130.542831
0.002241
4.018353
GDB10_2.2M_Full
0train
InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2H,3-4H2,1H3
GSDYNJRRFBBEJS-UHFFFAOYSA-N
[C][C][=C][C][O][C][Ring1][Branch1]
CC1=CCOC1
C1=CCOC1
C5H8O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAABAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAA==
6
14
6
14
1
0
84.059998
0.9629
9.23
0.397137
1
0
0
0.6
5
0.004024
74.007629
0.00059
59.509773
0.001395
3.392394
3-methyl-2,5-dihydrofuran;2,5-Dihydro-3-methylfuran;Furan, 2,5-dihydro-3-methyl-
3-methyl-2,5-dihydrofuran
RAD-6
0train