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
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/C9H6IN3O3S/c1-4-8(16-3-14)7(13-12-4)5-2-6(10)17-9(15)11-5/h2-3H,1H3,(H,12,13)
NWEIRCZPOPKESQ-UHFFFAOYSA-N
[C][C][=C][Branch1][Ring2][O][C][=O][C][=Branch1][Branch1][=N][N][Ring1][Branch2][C][=N][C][=Branch1][C][=O][S][C][Branch1][C][I][=C][Ring1][Branch2]
CC1=C(OC=O)C(=NN1)C1=NC(=O)SC(I)=C1
O=c1nc(-c2cc[nH]n2)ccs1
C9H6IN3O3S
AAAAAAAAAAAABAABAAAAAAAAAAAEAAAAAAAgAAAAAAAAAAKAAAAABAggAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAABCAACADQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAggAAAAgAAAAAgAAIAQAAEQAAAAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAEAAAAAAABAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAAAACAAggAAAAgAAAAAAAAAAAAAAAAAAABAAAAAAAA==
17
23
18
24
2
2
362.920013
1.34162
84.940002
0.657334
6
1
3
0.111111
15
0.016147
622.188904
0.001055
281.530457
0.007495
3.784517
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H11N3/c1-5-7(8-3)6(2)10-4-9-5/h4,8H,1-3H3
CPRJHLLWVNAJOU-UHFFFAOYSA-N
[C][N][C][=C][Branch1][C][C][N][=C][N][=C][Ring1][#Branch1][C]
CNC1=C(C)N=CN=C1C
c1cncnc1
C7H11N3
AAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAABAAAAAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAQAAAAAAAAAAgAAAACAAAAAAAAAAAAAAAAAAAAAAA==
10
21
10
21
1
1
137.100006
1.13514
37.810001
0.630247
3
1
1
0.428571
8
0.005757
212.042877
0.000663
79.745346
0.002117
2.671998
GDB10_2.2M_Full
0train
InChI=1S/C7H10N2S/c1-3-6-4-10-7(9-6)5(2)8/h3-5H,1,8H2,2H3
QOQUIMUCUAEBTF-UHFFFAOYSA-N
[C][C][Branch1][C][N][C][=N][C][Branch1][Ring1][C][=C][=C][S][Ring1][#Branch1]
CC(N)C1=NC(C=C)=CS1
c1cscn1
C7H10N2S
BgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAGAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAACABAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAABAAAAAAAgAAAAgAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgEAAAAAAAAAAAAAAAAAAAIAAAAAAA==
10
20
10
20
1
1
154.059998
1.8058
38.91
0.705157
3
1
2
0.285714
8
0.005464
227.264908
0.000702
125.951118
0.002683
3.579111
GDB10_2.2M_Full
0train
InChI=1S/C12H20N2O3/c1-2-13-9-12(7-11-14-4-6-16-11)10(8-15)3-5-17-12/h8,10,13H,2-7,9H2,1H3
GWGSBKMKIGILQY-UHFFFAOYSA-N
[C][C][N][C][C][Branch1][=Branch2][C][C][=N][C][C][O][Ring1][Branch1][O][C][C][C][Ring1][O][C][=O]
CCNCC1(CC2=NCCO2)OCCC1C=O
C1COC(CC2=NCCO2)C1
C12H20N2O3
AAAAAAAAAEAAAIEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAQAAAAgAAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAgAAACAAAAAAAAAAAAAAAAABAFAAABAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAACAAAAAEAAAEAAAAAAAAAQAAoAAAAgEgAAAABAAAAAAAEAIQAAAAAAAAAAAIAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAACAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAAADAQAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAA==
17
37
18
38
2
0
240.149994
0.3889
59.919998
0.68224
5
1
6
0.833333
10
0.123592
306.125854
0.00104
231.859634
0.006887
4.619874
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C13H23NO2/c1-3-8-9-6-10(9)11(7-13(8)16)12(14-2)4-5-15/h5,8-14,16H,3-4,6-7H2,1-2H3
NNZUGTXXSBNBSX-UHFFFAOYSA-N
[C][C][C][C][C][C][Ring1][Ring1][C][Branch1][=Branch1][C][C][Ring1][#Branch1][O][C][Branch1][Ring2][C][C][=O][N][C]
CCC1C2CC2C(CC1O)C(CC=O)NC
C1CCC2CC2C1
C13H23NO2
AgAAAAAAAAEAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAABAAAAABABAAABAAAAAAAAAAAAAAAACAIAAAAAAAAIAAAAAhAAAAEAAAAAAAAAAAAAQAAgAAAAAAgAAABAAAAAAAAAAIQAAAAAAgAAAAAAAEAMAAAAQAAAAAAAAAAAAAAAAAAgAAEAAAEAAAAAAAAAAAAAAAAAAAAAAACAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAACAAA==
16
39
17
40
2
0
225.169998
1.2065
49.330002
0.691386
3
2
5
0.923077
9
0.819196
254.317154
0.000982
156.006516
0.00614
4.811348
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C11H17BrN2O3/c1-7-5-8(13)14(10(16)9(7)12)4-3-11(2,17)6-15/h5,13,15-17H,3-4,6H2,1-2H3
ODNAEFMVHAXAQP-UHFFFAOYSA-N
[C][C][=C][C][=Branch1][C][=N][N][Branch1][N][C][C][C][Branch1][C][C][Branch1][C][O][C][O][C][Branch1][C][O][=C][Ring1][#C][Br]
CC1=CC(=N)N(CCC(C)(O)CO)C(O)=C1Br
N=c1cccc[nH]1
C11H17BrN2O3
AAAAAAAAAAAAAAEAAAAMAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAgAAAAAAgAAAEEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAIAACAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAIQAAAAAAAEAAAgAAAAAAACAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAACAAAAAAAAABAAAAAAAAAAAAAAABAAAAAAAAABABCAAAAAAAAAAAAEAAAAQAAAAAAAAAAAAAAAAAAEAACAAAAAAAAAAAgAAQAEAAAAAAAAAAAAAAAEAAAAAAAAAgAAABAAAAAAAAAAQAAAAAAAAAAAAA==
17
34
17
34
1
1
304.040009
0.87749
89.470001
0.665477
5
4
4
0.545455
13
0.02176
468.519714
0.000974
222.311172
0.006702
3.945833
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C29H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30/h30H,2-29H2,1H3
PKBSGDQYUYBUDY-UHFFFAOYSA-N
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
C29H60O
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAACAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
30
90
29
89
0
0
424.459991
10.5313
20.23
0.129936
1
1
27
1
7
3.726622
247.53714
0.001388
181.169922
0.023264
1.496929
6624-76-6
nonacosan-1-ol;6624-76-6;Nonacosanol;1-Nonacosanol;NSC53831
nonacosan-1-ol
NIST_Full
0train
InChI=1S/C12H21N5/c1-5-6-12(3,16-11(14)15)9-7-8(2)10(13)17(9)4/h1,8-9,13H,6-7H2,2-4H3,(H4,14,15,16)
FRGDQIYQLQQXGB-UHFFFAOYSA-N
[C][C][C][C][Branch1][=Branch2][N][Branch1][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][C][Branch1][Ring2][C][C][#C][N][=C][Branch1][C][N][N]
CC1CC(N(C)C1=N)C(C)(CC#C)N=C(N)N
N=C1CCCN1
C12H21N5
CAAAAAABAAAAAAEAAAAEAAAQAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAEBAAAAAAAAAAAAAAABAAAAIAAAAAACAAAAAAAAABAAAAAAAIAAAAAAAAACAAJAAAAAAAAAAAECAAAAACESAAAAAAEAAAAAAAAgAAAIIAgAAAAAAAAAAAAACAAAIAEAAAAAAAAAAAAAAAAAQACAAAAAAAAAAABAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAA==
17
38
17
38
1
0
235.179993
0.35927
91.489998
0.374501
2
3
3
0.666667
10
0.145632
369.582489
0.001109
190.510254
0.006316
5.140294
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H6N2O2/c1-3-4(8)2-5(6)9-7-3/h2,6,8H,1H3
LSRGZSKWBNVJCR-UHFFFAOYSA-N
[C][C][=N][O][C][=Branch1][C][=N][C][=C][Ring1][#Branch1][O]
CC1=NOC(=N)C=C1O
N=c1cccno1
C5H6N2O2
AAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEACAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAAAAAAAAAAABAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAACEAAAAIAAAAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAABAAAAAAQAAAAAAA==
9
15
9
15
1
1
126.040001
0.16809
70.110001
0.520092
4
2
0
0.2
7
0.004919
265.90567
0.000661
119.81263
0.002318
3.528493
GDB10_2.2M_Full
0train
InChI=1S/C6H10N2/c1-2-4-5-6(4)8-3-7-5/h3-6H,2H2,1H3,(H,7,8)
DEKAHBLTSVSFEI-UHFFFAOYSA-N
[C][C][C][C][N][C][=N][C][Ring1][=Branch1][Ring1][Branch1]
CCC1C2NC=NC12
C1=NC2CC2N1
C6H10N2
AAQAAAAAAAAAAAEAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAgAAAAEAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAggAAAAAAAAAQAAAAAQAAAAAAACAAg==
8
18
9
19
2
0
110.080002
0.3949
24.389999
0.518667
2
1
1
0.833333
7
0.005581
130.490219
0.000648
94.274673
0.002064
5.245318
GDB10_2.2M_Full
0train
InChI=1S/C6H14N2O2/c1-5(2-3-7)4-6(9)8-10/h5,10H,2-4,7H2,1H3,(H,8,9)
SKWCILCCACXULI-UHFFFAOYSA-N
[C][C][Branch1][Ring2][C][C][N][C][C][=Branch1][C][=O][N][O]
CC(CCN)CC(=O)NO
C6H14N2O2
AgAAAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAABAAAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAAAAFAAAAAAAAAAAAAIAAAgAAAAAAAAAABAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAIAAAAAAAAAAAACAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAABAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
10
24
9
23
0
0
146.110001
-0.1332
75.349998
0.381664
3
3
4
0.833333
7
0.004914
114.315445
0.000701
111.179939
0.002716
2.947143
GDB10_2.2M_Full
0train
InChI=1S/C9H12O/c1-4-8-6-5-7(2)9(8)10-3/h4-6H,1-3H3
FDEUDOSFRBTNFC-UHFFFAOYSA-N
[C][O][C][=C][Branch1][C][C][C][=C][C][Ring1][=Branch1][=C][C]
COC1=C(C)C=CC1=CC
C=C1C=CC=C1
C9H12O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAIAAAAAAAAAAAAAAAAAAAAAADAIAAAAAAABAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAAAACAAAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAAAAgAAAAAQAAAAAAAAAAAAAAAAAAAAAA==
10
22
10
22
1
0
136.089996
2.4229
9.23
0.537582
1
0
1
0.333333
6
0.012152
212.127884
0.000682
87.849625
0.002698
3.4283
GDB10_2.2M_Full
0train
InChI=1S/C7H11NO2/c1-9-5-2-6-7(8,3-5)4-10-6/h3,6H,2,4,8H2,1H3
NYCWRLSFTQDYOD-UHFFFAOYSA-N
[C][O][C][=C][C][Branch1][C][N][C][O][C][Ring1][Branch1][C][Ring1][Branch2]
COC1=CC2(N)COC2C1
C1=CC2COC2C1
C7H11NO2
AAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAACAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIAAAAAgAAAAAAAAAAAAAAAAAAAAAQAAEAAACEAAQAAAAAAAAAAAAAAAQAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAIAAAAAAAAAwAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAABCAA==
10
21
11
22
2
0
141.080002
0.0167
44.48
0.559412
3
1
1
0.714286
7
0.009822
190.045135
0.000743
140.00325
0.0028
4.761998
GDB10_2.2M_Full
0train
InChI=1S/C14H21N3/c1-6-11(10(2)3)14(7-8-15)9-17-12(16)13(14,4)5/h1,10-11H,7,9H2,2-5H3,(H2,16,17)
QQXKYGLSBPARSI-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][Branch1][Ring1][C][#C][C][Branch1][Ring2][C][C][#N][C][N][=C][Branch1][C][N][C][Ring1][=Branch2][Branch1][C][C][C]
CC(C)C(C#C)C1(CC#N)CN=C(N)C1(C)C
C1=NCCC1
C14H21N3
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAIAAAAAAAAAAAAAAAAYAAAAAAAgAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAABAAEAAECABAACEAAAAAAAEAAAAAAAAAAAAAAEgACAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAEAAIABABAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAQkAAAAAAAgAAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
38
17
38
1
0
231.169998
2.18888
62.169998
0.756701
3
1
3
0.714286
10
0.81202
394.670837
0.001135
147.255127
0.005711
4.997732
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H7N3O2/c6-8-5-9-2-4(10-5)3-1-7-3/h2-3,7H,1,6H2
LKJVVNRPCFLMSI-UHFFFAOYSA-N
[N][N][=C][O][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][C][N][Ring1][Ring1]
NN=C1OC=C(O1)C1CN1
N=c1occ(C2CN2)o1
C5H7N3O2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAEAAAgAAAQAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAIQAAAAAAAAIIAAAAAAABAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAACAAIAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAgAAAAAABAAAAAAAAAAAAAAABIAAAA==
10
17
11
18
2
1
141.050003
-0.7087
86.599998
0.307076
5
2
1
0.4
8
0.005046
283.083221
0.000628
141.984177
0.00285
4.976131
GDB10_2.2M_Full
0train
InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4H
UUISWLJHAJBRAA-UHFFFAOYSA-N
[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O]
O=C1Oc2ccccc2C1=O
O=C1Oc2ccccc2C1=O
C8H4O3
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAEBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAABAAAAAAAAAAAQAAAAAAAAAAgAAAAIAAAAAAQAAAAAAAAAAAAAAAA==
11
15
12
16
2
1
148.020004
0.7883
43.369999
0.310082
3
0
0
0
##TITLE=2,3-Benzofurandione ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Chemical Concepts ##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=4732-72-3 ##$NIST MASS SPEC NO=188163 ##MOLFORM=C8 H4 O3 ##MW=148 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=25 ##LASTX=149 ##FIRSTY=67 ##MAXX=149 ##MINX=25 ##MAXY=9999 ##MINY=10 ##NPOINTS=48 ##PEAK TABLE=(XY..XY) 25,67 26,159 27,74 29,63 31,606 32,245 36,123 37,1152 38,2099 39,617 40,56 41,44 42,14 43,10 44,83 45,123 46,823 48,44 49,246 50,1051 51,135 52,155 53,725 54,34 59,31 60,204 61,571 62,1019 63,3374 64,4072 65,395 66,130 68,47 73,108 74,269 75,114 76,546 77,127 91,91 92,7364 93,468 94,41 104,31 120,9999 121,764 122,90 148,337 149,36 ##END=
8
0.265945
340.945343
0.000975
141.359406
0.003621
2.048645
4732-72-3
1-benzofuran-2,3-dione;benzofuran-2,3-dione;benzofuran-2,3-quinone;4732-72-3;2,3-Benzofurandione;Coumarandione;NSC122748
1-benzofuran-2,3-dione
NIST_Full
0train
InChI=1S/C9H14O/c1-5-9(4)6-8(2,3)7(9)10/h5H,1,6H2,2-4H3
GUKRDFHEEKEFGB-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][Ring1][C][=C][C][Ring1][Branch2][=O]
CC1(C)CC(C)(C=C)C1=O
O=C1CCC1
C9H14O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAABAAgAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAACAAAAAAAIAAAAAAgAEgAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAABAAAAAAAAAAAAABAABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAA==
10
24
10
24
1
0
138.100006
2.1777
17.07
0.50743
1
0
1
0.666667
5
0.017055
190.904953
0.000703
79.339851
0.002474
4.029786
GDB10_2.2M_Full
0train
InChI=1S/C7H11N3/c8-10-5-3-6-2-1-4-9-7(6)10/h3,5-6H,1-2,4,8H2
WLQDTAWECAXJLS-UHFFFAOYSA-N
[N][N][C][=C][C][C][C][C][N][=C][Ring1][=Branch2][Ring1][=Branch1]
NN1C=CC2CCCN=C12
C1=CC2CCCN=C2N1
C7H11N3
AAAAAAAACAAAAAAAAAAEAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACIAAAQAAAAQAIAAAAAAAAAACAAAAAECAAAAAAAAAAAAAAAgQEAAAAAAAKAAAIAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAgAgAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
21
11
22
2
0
137.100006
0.4979
41.619999
0.49379
3
1
0
0.571429
8
0.477978
195.027893
0.000861
121.655495
0.002881
4.618661
GDB10_2.2M_Full
0train
InChI=1S/C5H11N3O/c1-3(6)8(9)5-2-4(5)7/h4-6,9H,2,7H2,1H3
FHHFCMFDPVRWBO-UHFFFAOYSA-N
[C][C][=Branch1][C][=N][N][Branch1][C][O][C][C][C][Ring1][Ring1][N]
CC(=N)N(O)C1CC1N
C1CC1
C5H11N3O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAAAAAAAACAAAAQEAAAAAAAAAAAAAAAAoAAAAAAgAAAAAAAQAAAAgAAAAIAACAAAAAAAAABABAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
20
9
20
1
0
129.089996
-0.22563
73.339996
0.260036
3
3
1
0.8
6
0.005421
136.164795
0.000624
126.639206
0.002274
4.602908
GDB10_2.2M_Full
0train
InChI=1S/C8H12O2/c1-2-3-4-5-7-6-10-8(7)9/h2-3,7H,4-6H2,1H3
XEMKWPALEJABCG-UHFFFAOYSA-N
[C][C][=C][C][C][C][C][O][C][Ring1][Ring2][=O]
CC=CCCC1COC1=O
O=C1CCO1
C8H12O2
AAAAAAAAAAAAAAEAAAAAAAAAABAAAAAAAAABAAAAAAAAAAAAAAAABAAAAIAAAAAAAAACAAAAAgIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAABAAAAAAAAAAAAAAAAAAEAAAAABEAAAAAAAAAAAAEAAIAAAAEAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA==
10
22
10
22
1
0
140.080002
1.5157
26.299999
0.438521
2
0
3
0.625
8
0.428552
149.336578
0.000788
96.604515
0.00292
3.510951
GDB10_2.2M_Full
0train
InChI=1S/C9H16O/c1-3-5-8-7-9(10-8)6-4-2/h3,5,8-9H,4,6-7H2,1-2H3
MDWPJKXMHCMDNK-UHFFFAOYSA-N
[C][C][C][C][C][C][Branch1][Ring2][O][Ring1][Ring2][C][=C][C]
CCCC1CC(O1)C=CC
C1COC1
C9H16O
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAEQAABAAAAAAAAAAAAAAAAABAAAAAABEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAAAAAAAAIAAAACAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAQAAgAAAAAAAAAAAAAAAAAAAA==
10
26
10
26
1
0
140.119995
2.5201
9.23
0.547222
1
0
3
0.777778
6
0.006087
111.896675
0.000696
83.529327
0.002838
3.731683
GDB10_2.2M_Full
0train
InChI=1S/C12H19NO4/c1-7-8-2-9(15)4-11(13-7)10(5-17-6-14)12(16)3-8/h6-8,10-13,16H,2-5H2,1H3
XEUJYHWQNILNJB-UHFFFAOYSA-N
[C][C][N][C][C][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][C][Branch1][C][O][C][Ring1][#Branch2][C][O][C][=O]
CC1NC2CC(=O)CC1CC(O)C2COC=O
O=C1CC2CCCC(C1)NC2
C12H19NO4
AAAAAAAAAAAAAAEAAAAAAAJAAAAAAAAAAAAAAIIAAAAAAACAgABABAAAAABAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAABAAAAADAAAAAAAAAAAAAAAAAAIAAAAAAIAIAAAAAgAAAIEAAAAAAAAAAAAAQAAgAAAAAAgAAAAAAAAQAAAEAAAAQAAAAAAAAAAAAAgIAAAAQACAAAAEAAAAAABAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAACAAA==
17
36
18
37
2
0
241.130005
-0.134
75.629997
0.672947
5
2
3
0.833333
11
0.513416
306.880768
0.001046
203.516281
0.006793
5.535811
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H13N3/c1-5-3-6(2)9-7(4-5)10-8/h3,6H,4,8H2,1-2H3,(H,9,10)
IQBHKHBXBYTKPY-UHFFFAOYSA-N
[C][C][N][C][Branch1][=Branch2][C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][N]
CC1NC(CC(C)=C1)=NN
N=C1CC=CCN1
C7H13N3
AEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAASAAAAAAAEAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAgAAAgAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAAgAAAAAAIAAAA==
10
23
10
23
1
0
139.110001
0.5867
50.41
0.292946
2
2
0
0.571429
8
0.439543
181.290237
0.000856
105.916901
0.00279
4.878424
GDB10_2.2M_Full
0train
InChI=1S/C8H14O2/c1-6(10-2)8(9)5-7-3-4-7/h7-9H,1,3-5H2,2H3
NYIMUUXKJDWABE-UHFFFAOYSA-N
[C][O][C][=Branch1][C][=C][C][Branch1][C][O][C][C][C][C][Ring1][Ring1]
COC(=C)C(O)CC1CC1
C1CC1
C8H14O2
AgAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAAAEAAAAAEAAAAAAAAAEkAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAAQAAAAAAAAAAgAAAAAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAgEAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
10
24
1
0
142.100006
1.3075
29.459999
0.599517
2
1
4
0.75
7
0.005834
127.219284
0.00069
91.189476
0.00289
3.558967
GDB10_2.2M_Full
0train
InChI=1S/C7H8N2/c1-2-9-4-6-3-8-7(6)5-9/h2,4-5,8H,1,3H2
RHXAEHCNKAWPFG-UHFFFAOYSA-N
[C][=C][N][C][=C][C][N][C][Ring1][Ring2][=C][Ring1][#Branch1]
C=CN1C=C2CNC2=C1
c1[nH]cc2c1CN2
C7H8N2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAEAAAAAQAAAAAAAIABAAAAAAAAAAAAAAAAAAABAEAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAABAgBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAgAAAACAACAAAAAAAEAAAAAAAAAAAA==
9
17
10
18
2
1
120.07
1.5141
16.959999
0.594099
2
1
1
0.142857
6
0.395679
225.918869
0.000827
130.748611
0.002455
4.122138
GDB10_2.2M_Full
0train
InChI=1S/C8H10N2/c1-6-4-8-7(9)2-3-10(8)5-6/h2-5,7H,9H2,1H3
DBFPUTDFJOKWQS-UHFFFAOYSA-N
[C][C][=C][N][C][=C][C][Branch1][C][N][C][Ring1][=Branch1][=C][Ring1][=Branch2]
CC1=CN2C=CC(N)C2=C1
C1=Cn2cccc2C1
C8H10N2
AAAAEAAACAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAQAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAACAAAAAAAAAAAAAAAgAAAAAAgAACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAAEAAAAAAAAAAAAAACAEAEBAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
11
21
2
1
134.080002
1.28062
30.950001
0.568981
2
1
0
0.25
6
0.015945
283.447754
0.000732
130.614517
0.002816
4.394657
GDB10_2.2M_Full
0train
InChI=1S/C7H14N2O/c1-3-4(2)7(10)6(9)5(3)8/h5-7,10H,8-9H2,1-2H3
WGGZDVRNVVAPBE-UHFFFAOYSA-N
[C][C][=C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][Branch2][N]
CC1=C(C)C(O)C(N)C1N
C1=CCCC1
C7H14N2O
AAAAAAAAAAAAAAAAAAAAAAAAAAAQEAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAQAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAEAgAIAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
10
24
1
0
142.110001
-0.6481
72.269997
0.393537
3
3
0
0.714286
7
0.006302
158.444916
0.000635
106.986961
0.002565
4.442559
GDB10_2.2M_Full
0train
InChI=1S/C6H10N2O/c1-7-5-3-4-6(9)8(5)2/h3-4H2,1-2H3
ZBTWOTPYOIYOGK-UHFFFAOYSA-N
[C][N][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C]
CN=C1CCC(=O)N1C
N=C1CCC(=O)N1
C6H10N2O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAIAIAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAECAgAAAAAAACAAAAAAAAAAAAgAAAAAAAAAAAAACAAAAAAAAAAAIAAAAAIAAAEAAAAAAAAAAAAAAABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAA==
9
19
9
19
1
0
126.080002
0.2669
32.669998
0.458155
2
0
0
0.666667
7
0.004493
162.440796
0.00062
126.238831
0.002378
3.337405
1-methyl-5-methyliminopyrrolidin-2-one;1-methyl-5-methylimino-pyrrolidin-2-one;1-methyl-5-methylimino-2-pyrrolidinone;1-methyl-5-methylimino-2-pyrrolidone
1-methyl-5-methyliminopyrrolidin-2-one
GDB10_2.2M_Full
0train
InChI=1S/C7H15NO2/c1-6(2)10-5-9-4-7-3-8-7/h6-8H,3-5H2,1-2H3
FQYWNLORIIDRJB-UHFFFAOYSA-N
[C][C][Branch1][C][C][O][C][O][C][C][C][N][Ring1][Ring1]
CC(C)OCOCC1CN1
C1CN1
C7H15NO2
AgAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAABAAAAAAAAAACIAAAAEAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAgAAAAAAAAAAIAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAQAAQAAAAAAAA==
10
25
10
25
1
0
145.110001
0.3573
40.400002
0.344716
3
1
5
1
7
0.006066
87.606895
0.000666
115.817039
0.002646
3.460608
GDB10_2.2M_Full
0train
InChI=1S/C7H16N2O/c1-4-6-8-9-7(3)10-5-2/h8H,4-6H2,1-3H3
CXTLKONASWYFPM-UHFFFAOYSA-N
[C][C][C][N][N][=C][Branch1][C][C][O][C][C]
CCCNN=C(C)OCC
C7H16N2O
ABAAAAAAAAAAAIEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAIBAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAACAEAAAIAAAAAAAAAAABIBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAACAAAAAAAAQAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
26
9
25
0
0
144.130005
1.3559
33.619999
0.27955
3
1
4
0.857143
8
0.004385
101.779228
0.000607
115.255127
0.002667
3.071182
GDB10_2.2M_Full
0train
InChI=1S/C8H15NO/c1-2-4-8-7(9)5-3-6-10-8/h4,7H,2-3,5-6,9H2,1H3
LPMMMDQJZZNPCH-UHFFFAOYSA-N
[C][C][C][=C][O][C][C][C][C][Ring1][=Branch1][N]
CCC=C1OCCCC1N
C=C1CCCCO1
C8H15NO
AAAAIAAAAAAAAAEAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAAAAIAAAAAAAAAAAAgAAAAAAAAAAAEAAABAAAAAAAAAAAAABAAAAAAAgAAAAgAAAAAAIAAAAEAAAEAAAAAAAAAAAAgQAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAAEAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
25
10
25
1
0
141.119995
1.418
35.25
0.599023
2
1
1
0.75
6
0.005421
131.219284
0.000702
103.663406
0.002778
3.878472
GDB10_2.2M_Full
0train
InChI=1S/C8H17NO/c1-4-6-7(3,9)8(6,10)5-2/h6,10H,4-5,9H2,1-3H3
VTQHHFFWQPFZQB-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][C][Branch1][C][N][C][Ring1][Branch1][Branch1][C][O][C][C]
CCC1C(C)(N)C1(O)CC
C1CC1
C8H17NO
AAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAIAAEgAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAgAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAA==
10
27
10
27
1
0
143.130005
0.8847
46.25
0.602596
2
2
2
1
6
0.01235
144.193024
0.000653
102.568672
0.002535
4.490201
GDB10_2.2M_Full
0train
InChI=1S/C8H13NO/c1-5-2-7-8(9-7)3-6(5)4-10/h7-10H,2-4H2,1H3
ZDZSSBKQNTYRFE-UHFFFAOYSA-N
[C][C][=C][Branch1][Ring1][C][O][C][C][N][C][Ring1][Ring1][C][Ring1][=Branch2]
CC1=C(CO)CC2NC2C1
C1=CCC2NC2C1
C8H13NO
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAIAAAAAgAAAAAAEAAAIAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAgQAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAA==
10
23
11
24
2
0
139.100006
0.4294
42.169998
0.40839
2
2
1
0.75
7
0.010104
185.696609
0.000671
111.477188
0.002843
4.610788
GDB10_2.2M_Full
0train
InChI=1S/C14H17NO2/c1-3-10-12(16)11-5-4-9-6-17-8-13(10,2)14(9,11)7-15/h1,9-12,16H,4-6,8H2,2H3
HUABQHCZRGYLAG-UHFFFAOYSA-N
[C][C][C][O][C][C][C][C][C][Branch1][#Branch2][C][Branch1][C][O][C][Ring1][O][C][#C][C][Ring1][=C][Ring1][#Branch2][C][#N]
CC12COCC3CCC(C(O)C1C#C)C23C#N
C1CC2COCC3CCC1C23
C14H17NO2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAIAIAQAAAAQAAAAAAAAAAAAAAAEABAAAAAAAAIAAAAAAAABAAIAAAAIAABAAAAIAAQAACEAAAAAAAEAAAAAAAAgAAACAEgAAEAAAAAAAAAAAAAiAAAAAAAAAAQAAAAIABAAEAAAAIAAAAAAAAAABAAAAAAAQAQAAAACAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAA==
17
34
19
36
3
0
231.130005
1.18298
53.25
0.636937
3
1
0
0.785714
8
3.318868
434.483612
0.001081
174.682953
0.006632
5.411378
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H10O3/c1-3-9-5(2)6(8)4-7/h3-6,8H,1H2,2H3
IWAVHUFNITZQIZ-UHFFFAOYSA-N
[C][C][Branch1][Ring2][O][C][=C][C][Branch1][C][O][C][=O]
CC(OC=C)C(O)C=O
C6H10O3
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAgAAAAAAAAIAIAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAA==
9
19
8
18
0
0
130.059998
0.0948
46.529999
0.433212
3
1
4
0.5
6
0.004713
100.476097
0.000598
103.378952
0.002207
4.436059
GDB10_2.2M_Full
0train
InChI=1S/C34H70/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-34(3)32-30-28-26-24-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3
TWDXTTZMADIJNW-UHFFFAOYSA-N
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
CCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCC
C34H70
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAICAAAAAAAAAAAAAAAAAAAAAAAAIAAgAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
34
104
33
103
0
0
478.549988
13.3653
0
0.08999
0
0
30
1
6
10.33098
332.930023
0.001659
196.754883
0.029839
2.095937
13-Methyltritriacontane
NIST_Full
0train
InChI=1S/C13H25NO3/c1-8(2)9(3)17-7-13-5-10(14)4-12(13)16-6-11(13)15/h8-12,15H,4-7,14H2,1-3H3
WRAFJUBLBUVDEN-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][Branch1][C][C][O][C][C][C][C][Branch1][C][N][C][C][Ring1][=Branch1][O][C][C][Ring1][=Branch2][O]
CC(C)C(C)OCC12CC(N)CC1OCC2O
C1CC2CCOC2C1
C13H25NO3
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAIAAAAEAAAAAABAAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAEAgACAAAQAAAAAAAABAAAAAIQAAAAAAAAAAAAAAAAAAEAAEAAACAAAAAAAAAgAAAAgEgIAAAAAAAAAAAAAAAAIAAAAgAAAAAAAAAIAAAAQAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAEAAAAAAAJAAAAACAAAAAACAAAAAAAAAAAAAA==
17
42
18
43
2
0
243.179993
0.9147
64.709999
0.770235
4
2
4
1
8
0.581611
271.390198
0.001078
183.702499
0.00667
5.024971
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H11N3O2/c1-2-4(5(9)10)8(7)3-6/h3-4,6H,2,7H2,1H3,(H,9,10)
GTZTWGPTKYHHTR-UHFFFAOYSA-N
[C][C][C][Branch1][#Branch1][N][Branch1][C][N][C][=N][C][Branch1][C][O][=O]
CCC(N(N)C=N)C(O)=O
C5H11N3O2
AgAgAAAAAAAAAAEAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAgAACAAAAABAEAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAEAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAgAAAAAAQAAAAAAAAAAAAAAA==
10
21
9
20
0
0
145.089996
-0.36763
90.410004
0.21776
3
3
4
0.6
8
0.003975
136.854752
0.000777
104.596603
0.002873
4.084506
GDB10_2.2M_Full
0train
InChI=1S/C7H9NO2/c1-3-6-7(9-2)4-5-8-10-6/h1,5-7H,4H2,2H3
ALXWXANPSLYDTI-UHFFFAOYSA-N
[C][O][C][C][C][=N][O][C][Ring1][=Branch1][C][#C]
COC1CC=NOC1C#C
C1=NOCCC1
C7H9NO2
AAAAAAgAAAAAAAAAIAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAAAABAAAAAAAAAAAEABACAAAAAAAIAAAAAAAAAQAAAAAAAAgAAAAAAAAAACEAAAgAAAEAAAAAAAAgACAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAAAICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
10
19
1
0
139.059998
0.4093
30.82
0.492466
3
0
1
0.571429
8
0.005221
170.93515
0.000659
138.235336
0.002675
4.995049
GDB10_2.2M_Full
0train
InChI=1S/C8H11NO/c1-3-4-8(10)9-6-5-7(9)2/h1,7H,4-6H2,2H3
NWMAXLFJVKYZEL-UHFFFAOYSA-N
[C][C][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][C][#C]
CC1CCN1C(=O)CC#C
C1CNC1
C8H11NO
AAAAAEAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAABAAAQAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAABAAAAAAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACECAAAAAAEAAAAAAAggAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAACAAIAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAAAAAAAA==
10
21
10
21
1
0
137.080002
0.6305
20.309999
0.48532
1
0
1
0.625
6
0.006096
180.186844
0.000631
125.706009
0.002762
3.44229
GDB10_2.2M_Full
0train
InChI=1S/C4H4O2/c5-6-4-2-1-3-4/h1-4H
LHBJVROWVNCTGI-UHFFFAOYSA-N
[O-1][O][C][C][=C][CH1+1][Ring1][Ring2]
[O-]OC1C=C[CH+]1
C1=CC[CH+]1
C4H4O2
AAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAIAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAgAAAAAAAAADAAAAAAAAAAAAAAAAAAAAIAAAIAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgACAAAAAAAAAAAAAAAAAAAAAAAAAA==
6
10
6
10
1
0
84.019997
-0.57901
32.290001
0.241717
2
0
1
0.25
5
0.003654
67.948334
0.000613
48.01955
0.001436
6.65222
RAD-6
0train
InChI=1S/C8H15NO/c1-2-4-7(8(4)10)5-3-6(5)9/h4-8,10H,2-3,9H2,1H3
OQMSRCVRITUINF-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][O][C][Ring1][Ring2][C][C][C][Ring1][Ring1][N]
CCC1C(O)C1C1CC1N
C1CC1C1CC1
C8H15NO
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAhAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAIAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAEAAAACAAAAAAAAAAAAAAAIAAAgAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAA==
10
25
11
26
2
0
141.119995
0.3505
46.25
0.582611
2
2
2
1
6
0.019656
144.193024
0.000656
99.097992
0.002836
4.552267
GDB10_2.2M_Full
0train
InChI=1S/C14H24O3/c1-5-6-9-12(16)10-7-11(15)14(9,4)13(17-10)8(2)3/h8-10,12-13,16H,5-7H2,1-4H3
VAQPGWAWNSJCCV-UHFFFAOYSA-N
[C][C][C][C][C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C][Branch1][Ring2][O][Ring1][Branch2][C][Branch1][C][C][C]
CCCC1C(O)C2CC(=O)C1(C)C(O2)C(C)C
O=C1CC2CCC1CO2
C14H24O3
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAQAAAIAAACAAAAAIQAQABAAAgAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAQAQAAAAAAAAABAEAQAAAAAAAAAAAAAAAABAABIAAAAABAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAIABAAAAAAAAAAAAAIAABAAAAAAAAAAAAAAAACAAAAQAAAAAAAAAAAAAEAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAgABAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAA==
17
41
18
42
3
0
240.169998
2.1661
46.529999
0.822035
3
1
3
0.928571
8
2.653078
312.589172
0.001055
173.133835
0.006409
5.255798
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H15N/c1-5-3-9-8-4-7(8)6(2)10(5)9/h5-9H,3-4H2,1-2H3
DGOBVZGHVOJKGR-UHFFFAOYSA-N
[C][C][C][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][N][Ring1][=Branch2][Ring1][#Branch1]
CC1CC2C3CC3C(C)N12
C1C2CN3CCC3C12
C9H15N
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAAAAAAAABAAAAAAABAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAIAAAAAAAAgAAAAAAgAAAAAAAAAgAAAAAAAAgAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgIAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
25
12
27
3
0
137.119995
1.4874
3.24
0.488664
1
0
0
1
6
0.050107
167.567078
0.000804
107.496735
0.002923
4.804439
GDB10_2.2M_Full
0train
InChI=1S/C7H12O3/c1-2-7-5-9-6-8-3-4-10-7/h2H,3-6H2,1H3
RQTJHVPWAGRBBY-UHFFFAOYSA-N
[C][C][=C][C][O][C][O][C][C][O][Ring1][Branch2]
CC=C1COCOCCO1
C=C1COCOCCO1
C7H12O3
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAAAAAAEAAABAAAAAAAAABAAAAAAAAABAAAAAEAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAAgAIAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIIAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAQAAAAACAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
10
22
1
0
144.080002
0.9111
27.690001
0.505471
3
0
0
0.714286
6
0.006217
110.01963
0.000622
124.189476
0.002746
3.541108
GDB10_2.2M_Full
0train
InChI=1S/C7H9NO2/c1-7(2)3-4-8(5-9)6-10/h3-6H,1H2,2H3
IMTLYKMUXYGFHQ-UHFFFAOYSA-N
[C][C][=Branch1][C][=C][C][=C][N][Branch1][Ring1][C][=O][C][=O]
CC(=C)C=CN(C=O)C=O
C7H9NO2
AAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAABAgAAAAAAAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAABAAAAAAAAAAAAAQAEIAAAAAAgAAAAAAAAAAACAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
9
18
0
0
139.059998
0.691
37.380001
0.424203
2
0
4
0.142857
6
0.00497
164.444916
0.000611
78.817039
0.002238
4.196871
GDB10_2.2M_Full
0train
InChI=1S/C7H10N2O/c1-4-2-5-7(9-5)6(4)8-3-10/h2-3,5-7,9H,1H3,(H,8,10)
ALRPZRVXIZSAHF-UHFFFAOYSA-N
[C][C][=C][C][N][C][Ring1][Ring1][C][Ring1][=Branch1][N][C][=O]
CC1=CC2NC2C1NC=O
C1=CC2NC2C1
C7H10N2O
AAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAACAAAQAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAQAEBAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAQQAAAAAAAAAAAAAAQAAgAAAAAAgAAAAAAAAQAAAAAAQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAEAAAQAAAAAAAAAAAAAAAAAAIAAgAAABAAAAAABAAAAAAAAAAAAAAAAA==
10
20
11
21
2
0
138.080002
-0.5987
51.040001
0.303994
2
2
2
0.571429
8
0.009449
209.651642
0.000802
141.29422
0.002877
5.016891
GDB10_2.2M_Full
0train
InChI=1S/C7H10N2O/c1-2-3-7-6(8)4-5-9-10-7/h5-7H,4,8H2,1H3
ZEHNWAVODSNQAH-UHFFFAOYSA-N
[C][C][#C][C][O][N][=C][C][C][Ring1][=Branch1][N]
CC#CC1ON=CCC1N
C1=NOCCC1
C7H10N2O
AAAAAAgAAAAAAAAAIAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAIAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAIAAAAAAAAEABAABAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAACQAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAMAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAABAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
10
20
1
0
138.080002
0.1117
47.610001
0.48288
3
1
0
0.571429
8
0.004688
189.518127
0.000678
130.954376
0.002843
5.28471
GDB10_2.2M_Full
0train
InChI=1S/C5H4ClN3O/c6-2-3-5(9-4(2)7)10-1-8-3/h1,9H,7H2
TVXTZZDJDFRCEU-UHFFFAOYSA-N
[N][C][=C][Branch1][C][Cl][C][=C][Branch1][Ring2][N][Ring1][=Branch1][O][C][=N][Ring1][=Branch1]
NC1=C(Cl)C2=C(N1)OC=N2
c1cc2ncoc2[nH]1
C5H4ClN3O
AAgAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAIAAgAAAAAAAAAAAAAAAAAAAgAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAACAAEAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAQAAAAAAAAIAAAAAIAAAAMAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAQAAACAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
14
11
15
2
2
157
1.3915
67.839996
0.607398
3
2
0
0
9
0.005891
363.732422
0.000698
160.11821
0.002888
3.933029
GDB10_2.2M_Full
0train
InChI=1S/C11H19N5O/c1-6-11-7(2)17-10(13)15-8(11)3-4-16(11)5-9(12)14-6/h6-8H,3-5H2,1-2H3,(H2,12,14)(H2,13,15)
WJGGKTYHNPIFIE-UHFFFAOYSA-N
[C][C][N][C][=Branch1][C][=N][C][N][C][C][C][N][C][=Branch1][C][=N][O][C][Branch1][C][C][C][Ring1][S][Ring1][O][Ring1][Branch2]
CC1NC(=N)CN2CCC3NC(=N)OC(C)C123
N=C1CN2CCC3NC(=N)OCC32CN1
C11H19N5O
AAAAAAAQAAAAAAAAAAAgAAAAAAAAAAAAAACAQAAAAAAAAQAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAQAEAAAAAAAAAAIAEQCAAAAAAAAAAAAAAAAAAAAAAAAAAEECAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAgAAAAAAAAAAAAAAAAAAAAASAAIAAAAAAAABAkAAAAAAAAAAAAAAABAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAgAQAAAAAAAAABAAAAAAAAEAAAAAAAA==
17
36
19
38
3
0
237.160004
-0.28846
84.230003
0.466392
4
4
0
0.818182
10
1.266336
346.058075
0.001113
260.173645
0.006973
6.125799
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H7N3O2/c1-10-5(9)8-3-7-2-4(8)6/h3,6H,2H2,1H3
MFMXSWIQJRRSDP-UHFFFAOYSA-N
[C][O][C][=Branch1][C][=O][N][C][=N][C][C][Ring1][Branch1][=N]
COC(=O)N1C=NCC1=N
N=C1CN=CN1
C5H7N3O2
AAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAACAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAACAAAAAAAAAAAAAAAAAAIQACAAAAgAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAQAAAAAAIAAAAQAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAEAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgQAAAAgAAAAAAAAAAAAAAAAAAAAAA==
10
17
10
17
1
0
141.050003
0.07397
65.75
0.518509
4
1
0
0.4
8
0.004979
199.069748
0.000659
157.562393
0.00265
4.023777
GDB10_2.2M_Full
0train
InChI=1S/C9H17N/c1-3-8-7-10(8)9(4-2)5-6-9/h8H,3-7H2,1-2H3
OALCHOYYSQJDPI-UHFFFAOYSA-N
[C][C][C][C][N][Ring1][Ring1][C][Branch1][Ring1][C][C][C][C][Ring1][Branch1]
CCC1CN1C1(CC)CC1
C1CC1N1CC1
C9H17N
AAAAAAAIAAAAAAEAABAAAAABAAAAAAAQAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAEAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAQAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
27
11
28
2
0
139.139999
2.0232
3.01
0.540534
1
0
3
1
6
0.015671
137.663696
0.000677
102.951118
0.002563
4.081791
GDB10_2.2M_Full
0train
InChI=1S/C8H14O2/c1-3-7(4-2)5-8(10)6-9/h5-6,8,10H,3-4H2,1-2H3
DBRFPPRQLHXOID-UHFFFAOYSA-N
[C][C][C][Branch1][Ring1][C][C][=C][C][Branch1][C][O][C][=O]
CCC(CC)=CC(O)C=O
C8H14O2
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAEAAACAAgAAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAIAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABAAAAABACAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAQAAAAAAAAAgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
9
23
0
0
142.100006
1.2926
37.299999
0.47413
2
1
4
0.625
6
0.005037
121.219284
0.000622
71.359398
0.002171
4.036138
GDB10_2.2M_Full
0train
InChI=1S/C26H31O4P/c1-25(2,3)20-12-16-23(17-13-20)29-31(27,28-22-10-8-7-9-11-22)30-24-18-14-21(15-19-24)26(4,5)6/h7-19H,1-6H3
PDLPMCXGPIVYQQ-UHFFFAOYSA-N
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][O][P][=Branch1][C][=O][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][O]
CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccc(C(C)(C)C)cc2)cc1
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
C26H31O4P
AAAAAQIAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAIAEAAAAAAAAAAAAAQAAAAAIAAAAAAAQAAAAAAAAAAAAABAAAAACAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAkAAAAAAAAAAAAAAACAAEAAAAAAAAAAAAAAAAAAAAAIAAAAABAAAAAAAgAAAAABAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
31
62
33
64
3
3
438.200012
7.9265
44.759998
0.36665
4
0
6
0.307692
11
3,390.990234
964.510254
0.002389
178.65712
0.014006
2.183685
115-87-7
Bis(4-tert-butylphenyl) phenyl phosphate;phosphoric acid bis(4-tert-butylphenyl) phenyl ester;115-87-7;AI3-18185;NSC 44042;Phosphoric acid, bis(4-(1,1-dimethylethyl)phenyl) phenyl ester (9CI);Phosphoric acid, bis(p-tert-butylphenyl) phenyl ester (8CI);Bis(p-tert-butylphenyl) phenyl phosphate;NSC44042;Phosphoric acid, bis(p-tert-butylphenyl) phenyl ester;Phosphoric acid, bis[4-(1,1-dimethylethyl)phenyl] phenyl ester;Bis(4-tert-butylphenyl) phenyl phosphate
Bis(4-tert-butylphenyl) phenyl phosphate
NIST_Full
0train
InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+
DVVATNQISMINCX-YTXTXJHMSA-N
[C][C][C][/C][=C][/C][=C][/C][=O]
CCC/C=C/C=C/C=O
C8H12O
AAAAAAAAAAQAAAEQAAAAAAABgAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAABAAAQABAAAAAAAAAAAAAAAAABAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAUAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
21
8
20
0
0
124.089996
2.0978
17.07
0.318432
1
0
4
0.375
##TITLE=2,4-Octadienal, (E,E)- ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=TNO Volatile Compounds in Food - Chemical Concepts ##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=30361-28-5 ##$NIST MASS SPEC NO=249490 ##MOLFORM=C8 H12 O ##MW=124 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=25 ##LASTX=125 ##FIRSTY=52 ##MAXX=125 ##MINX=25 ##MAXY=9999 ##MINY=13 ##NPOINTS=62 ##PEAK TABLE=(XY..XY) 25,52 26,72 27,745 28,242 29,386 30,13 32,24 33,113 34,18 38,191 39,1908 40,214 41,1612 42,219 43,208 44,51 47,48 48,93 50,148 51,406 52,252 53,1275 54,1174 55,733 57,116 58,56 60,28 62,26 63,226 65,664 66,539 67,1698 68,633 69,22 70,35 76,96 77,498 78,169 79,492 80,112 81,9999 82,1016 83,242 84,125 91,279 92,95 93,36 94,90 95,658 96,126 99,18 100,55 101,64 102,72 107,117 109,83 112,22 113,65 122,84 123,91 124,946 125,100 ##END=
6
0.227637
111.736046
0.000831
64.189476
0.002628
3.063551
30361-28-5;38743-20-3;5577-44-6
(2E,4E)-Octa-2,4-dienal;octa-2,4-dienal;30361-28-5;38743-20-3;5577-44-6;trans,trans-2,4-Octadienal;LMFA06000034;W372102_ALDRICH;octa-2,4-dienal;trans,trans-Octa-2,4-dienal;2,4-octadienal;(2E,4E)-Octa-2,4-dienal;(E,E)-2,4-Octadien-1-al;2,4-Octadienal, (2E,4E)-;2,4-Octadienal, (E,E)-;2,4-Octadienal, trans,trans-;EINECS 250-147-1;FEMA No. 3721
(2E,4E)-Octa-2,4-dienal;octa-2,4-dienal
NIST_Full
0train
InChI=1S/C8H12O2/c1-5-6(2)10-8(9-3)4-7(5)8/h5,7H,2,4H2,1,3H3
CGLPJFHQMYXSMJ-UHFFFAOYSA-N
[C][O][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][=Branch1][C][=C][O][Ring1][Branch2]
COC12CC1C(C)C(=C)O2
C=C1CC2CC2O1
C8H12O2
AAAAAAgAAAAAAAAAAAAAAAIAAAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAEAgACAAAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAAAAAQAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAACAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAA==
10
22
11
23
2
0
140.080002
1.529
18.459999
0.549557
2
0
1
0.75
6
0.01458
187.696609
0.00071
121.189476
0.002755
4.999768
GDB10_2.2M_Full
0train
InChI=1S/C7H15N3/c1-7(2)10-9-6-4-5-8-3/h4-7,9-10H,1-3H3
KDFXNWXSUNXMRZ-UHFFFAOYSA-N
[C][N][=C][C][=C][N][N][C][Branch1][C][C][C]
CN=CC=CNNC(C)C
C7H15N3
AgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAACAAAAAQAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAgAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAAAAAAAQACAACAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==
10
25
9
24
0
0
141.130005
0.7033
36.419998
0.446475
3
2
4
0.571429
8
0.004125
116.01963
0.000665
98.392464
0.002581
4.147931
GDB10_2.2M_Full
0train
InChI=1S/C7H6N2S/c1-2-6(9-3-1)7-4-8-5-10-7/h1-5,9H
FADWKYLFRDVKLV-UHFFFAOYSA-N
[N][C][=C][C][=C][Ring1][Branch1][C][=C][N][=C][S][Ring1][Branch1]
N1C=CC=C1C1=CN=CS1
c1c[nH]c(-c2cncs2)c1
C7H6N2S
AAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAQAAAAAAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAEAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAAQAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAABAAAAEAAAAAAAAAAAAAAAAEAACAEAAAiAAAAAAIAAAAAAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
16
11
17
2
2
150.029999
2.1382
28.68
0.662478
2
1
1
0
7
0.342631
251.015259
0.000788
139.104752
0.002882
3.082485
GDB10_2.2M_Full
0train
InChI=1S/C7H6N2O/c8-5-4-6-2-1-3-7(6)9-10/h1-3,10H,4H2
PMNFQYICHHUCBH-UHFFFAOYSA-N
[O][N][=C][C][=C][C][=C][Ring1][Branch1][C][C][#N]
ON=C1C=CC=C1CC#N
N=C1C=CC=C1
C7H6N2O
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAIABAAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAABBAIAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAIAAAAAAAAgAAAAAAAAAAAAAAAAAAARAFAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
16
10
16
1
0
134.050003
1.22648
56.380001
0.432748
3
1
1
0.142857
7
0.005996
255.269897
0.000659
115.934822
0.002755
3.745369
GDB10_2.2M_Full
0train
InChI=1S/C11H17N3O2/c1-10-7(5-15-10)3-11(16-9(12)13)4-8(10)14(2)6-11/h3,8H,4-6H2,1-2H3,(H3,12,13)
JLBDDCYKSDNVQU-UHFFFAOYSA-N
[C][N][C][C][Branch1][P][C][C][Ring1][Branch1][C][Branch1][C][C][O][C][C][Ring1][Branch1][=C][Ring1][=Branch2][O][C][Branch1][C][N][=N]
CN1CC2(CC1C1(C)OCC1=C2)OC(N)=N
C1=C2COC2C2CC1CN2
C11H17N3O2
AAAAIABCAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAQAAAAAAAAAIAAAABAKAAAAQAAEAgADAAAAAAAAAAAAAAAAAAIAAAEAAAABAAAAAAAAAAECAAAAAAAAAAAABAAoQAAAAEgAAAACAAQAAAAACAgAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAQAABAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
16
33
18
35
3
0
223.130005
0.06827
71.57
0.374678
4
2
1
0.727273
11
0.231267
394.690918
0.001137
228.088455
0.006371
6.084324
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H19N/c1-5-8-7(3)9(4,6-2)10-8/h7-8,10H,5-6H2,1-4H3
QSNJBUMNFFTNCB-UHFFFAOYSA-N
[C][C][C][N][C][Branch1][C][C][Branch1][Ring1][C][C][C][Ring1][#Branch1][C]
CCC1NC(C)(CC)C1C
C1CNC1
C9H19N
AAAAAAAAAAAAAAEAQAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAQAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAABCAABAAAACAAAAAAgAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAARAAA==
10
29
10
29
1
0
141.149994
2.173
12.03
0.621189
1
1
2
1
5
0.015092
121.896675
0.000682
97.552376
0.002713
4.45755
GDB10_2.2M_Full
0train
InChI=1S/C8H17NO/c1-3-4-5-8(10)6-7-9-2/h9H,3-7H2,1-2H3
BZAALVMNOPTYSI-UHFFFAOYSA-N
[C][C][C][C][C][=Branch1][C][=O][C][C][N][C]
CCCCC(=O)CCNC
C8H17NO
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAIAAAAIAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEARAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAQAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAACAAAAAAAAA==
10
27
9
26
0
0
143.130005
1.3552
29.1
0.607881
2
1
6
0.875
6
0.403493
81.258385
0.000774
86.457634
0.002677
2.18649
GDB10_2.2M_Full
0train
InChI=1S/C8H14N2/c1-8-6(7(8)9)4-2-3-5-10-8/h2,4,6-7,10H,3,5,9H2,1H3
MCMXMRBERVAOQB-UHFFFAOYSA-N
[C][C][N][C][C][C][=C][C][Ring1][#Branch1][C][Ring1][Branch2][N]
CC12NCCC=CC1C2N
C1=CC2CC2NCC1
C8H14N2
AAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAEAAAAAAAAAAAACAAAQAAAAAAAAAAAABAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAACAAAAAQAAQAIAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAACAAAAAAAAAAAAAAAAAAAAAAA==
10
24
11
25
2
0
138.119995
0.2517
38.049999
0.470894
2
2
0
0.75
6
0.012673
176.096405
0.000659
116.536079
0.002717
4.95981
GDB10_2.2M_Full
0train
InChI=1S/C17H12O2/c18-15-11-10-12-6-4-5-9-14(12)16(15)17(19)13-7-2-1-3-8-13/h1-11,18H
QWQNERTZFZXGFS-UHFFFAOYSA-N
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1]
O=C(c1ccccc1)c1c(O)ccc2ccccc12
O=C(c1ccccc1)c1cccc2ccccc12
C17H12O2
AAIAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAgAEAAQAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAABACAAABACAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAAAACEAAAAAAAAAAAAAAAAAAAAAABAAACAAAAAAAAAAAAAgAAAAgAAAAAgAAAAAAAAAAACAAAAAAAAAA==
19
31
21
33
3
3
248.080002
3.7764
37.299999
0.700685
2
1
2
0
8
24.466276
745.561768
0.00122
162.793991
0.007909
1.669178
6333-07-9
(2-hydroxynaphthalen-1-yl)-phenylmethanone;(2-hydroxy-1-naphthyl)-phenyl-methanone;(2-hydroxy-1-naphthyl)-phenylmethanone;(2-hydroxynaphthalen-1-yl)-phenyl-methanone;6333-07-9;(2-Hydroxy-1-naphthalenyl)phenylmethanone;Methanone, (2-hydroxy-1-naphthalenyl)phenyl-;NSC38794;2-Hydroxy-1-naphthylphenyl ketone
(2-hydroxynaphthalen-1-yl)-phenylmethanone
NIST_Full
0train
InChI=1S/C11H20N4O2/c1-6-7-4-15-11(16)8(12)2-3-9(7)14-5-10(13)17-6/h6-9,13-14H,2-5,12H2,1H3,(H,15,16)
GGIOCBWHQBLTOR-UHFFFAOYSA-N
[C][C][O][C][=Branch1][C][=N][C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][Ring1][S][Ring1][#Branch2]
CC1OC(=N)CNC2CCC(N)C(=O)NCC12
N=C1CNC2CCCC(=O)NCC2CO1
C11H20N4O2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAAACAAAAAAEAAAEEAgAAgAAAAAAAAAAgBAADAAAAABAEAAAAAAAAABAAAQAAAAAAAAAAAAAAAAAQAAAAAAAAAAEAAAAAAAAAAACAAAAgABAAAAgAAAAAAAAQAAAAAAAAMIACAAAAAAAAAAAAAAAAAACAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAACBAAAAAEAAAAEAAAAAACAAAAAAAAAAAAAAAAAAAAAAA==
17
37
18
38
2
0
240.160004
-0.80593
100.230003
0.444876
5
4
0
0.818182
10
0.19445
331.433105
0.001136
244.996979
0.006866
4.82971
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H10N2OS/c1-3-5-4(2)10-6(7)8(5)9/h7,9H,3H2,1-2H3
KPSGRWXDHWBCRD-UHFFFAOYSA-N
[C][C][C][=C][Branch1][C][C][S][C][=Branch1][C][=N][N][Ring1][#Branch1][O]
CCC1=C(C)SC(=N)N1O
N=c1[nH]ccs1
C6H10N2OS
AAAAAAAAAgAAACEAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAQAAAAgAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAACAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAIAAAAAABAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAACAAAA==
10
20
10
20
1
1
158.050003
1.13719
49.009998
0.591426
4
2
1
0.5
9
0.004453
286.428192
0.0007
143.873154
0.002611
3.622506
GDB10_2.2M_Full
0train
InChI=1S/C10H16IN3/c1-3-13-10-8(2)4-5-9(11)14(10)7-6-12/h4-5H,3,6-7,12H2,1-2H3
QHZDCBMIQJJPDK-UHFFFAOYSA-N
[C][C][N][=C][N][Branch1][Ring2][C][C][N][C][Branch1][C][I][=C][C][=C][Ring1][#Branch2][C]
CCN=C1N(CCN)C(I)=CC=C1C
N=c1cccc[nH]1
C10H16IN3
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAACAAAAAAAAAAYAAAAAAAAAAgAAQAAAAAAAAAAAAAAAAAAACAAAgAAAAgAAAAAAAAAAAAAgAAAAAAAAAAAAACAAAIIAAAIAAAAAAAAAAAAQAAAAAIAAAAAAAAABCAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAABAAAAAAAAAAAAAAAABAAAAEgIAgAAAAAAAAAAAAAAAAAAAAAAAAA==
14
30
14
30
1
1
305.040009
1.28042
43.310001
0.663376
3
1
3
0.5
10
0.01224
368.120117
0.000843
177.598892
0.005008
3.487183
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C19H21N3O3S/c1-24-14-5-6-15(17(11-14)25-2)16-4-3-7-21(16)12-13-10-18(23)22-8-9-26-19(22)20-13/h5-6,8-11,16H,3-4,7,12H2,1-2H3/t16-/m0/s1
UDZSZDGSJYQFCI-INIZCTEOSA-N
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2]
COc1ccc([C@@H]2CCCN2Cc2cc(=O)n3ccsc3n2)c(OC)c1
O=c1cc(CN2CCCC2c2ccccc2)nc2sccn12
C19H21N3O3S
AEAAACgAAAAAAAEAAAAAAAAAAAAABAAAAAAAAAAAAAIAAAAAAAAABAQAAAAAAAAEAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAJAAACACAAABAEAAAAAAAACBAAAAAAAAAAgAAAAiAAAAAAEGAAAAAAAAAAAAAAAgYgAAAAgAAAAAgAAAAACAAAAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAABgAAAAAAAAQAAgAAAAAAAAAAAAAAAAAAABAAAAAUAAABAACAAAAAAACAAAAAAgAAAAgAAAAAgAAAAAAAAFoAAAAAAQgAAAA==
26
47
29
50
4
3
371.130005
3.1103
56.07
0.689752
7
0
5
0.368421
20
343.495789
981.564941
0.001873
392.051208
0.016282
2.870749
7-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,3]thiazolo[2,3-b]pyrimidin-5-one;7-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiazolo[2,3-b]pyrimidin-5-one;7-[[(2S)-2-(2,4-dimethoxyphenyl)-1-pyrrolidinyl]methyl]-5-thiazolo[2,3-b]pyrimidinone
7-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,3]thiazolo[2,3-b]pyrimidin-5-one
PubChem_0-1000Da_Random_Sample_10k
0train
InChI=1S/C11H20Cl2O2/c1-2-6-10(13)7-4-3-5-8-11(14)15-9-12/h10H,2-9H2,1H3
WOXCLOSQVCNINZ-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][Cl][C][C][C][C][C][C][=Branch1][C][=O][O][C][Cl]
CCCC(Cl)CCCCCC(=O)OCCl
C11H20Cl2O2
AgAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAIACAAAAAAAAIAAAAAAAABIAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAQAAAAAAAAAAAgAAAAAAIAAAAIAAAAAAAAAAAAAAAAAAAAAIAAgAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAAAAAABACAAAAAAAAAgAAAAQAIAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAA==
15
35
14
34
0
0
254.080002
4.0839
26.299999
0.352222
2
0
9
0.909091
9
0.020649
162.666916
0.000864
140.248962
0.005472
2.994181
7-chlorodecanoic acid chloromethyl ester;7-chlorocapric acid chloromethyl ester;Chloromethyl 7-chlorodecanoate;7-Chlorodecanoic acid, chloromethyl ester
NIST_Full
0train
InChI=1S/C9H11N3O3S/c1-3-9(5-10)6-16(13,14)12(2)7-4-11-15-8(7)9/h1,4H,5-6,10H2,2H3
SFXWPNLQBSUTGF-UHFFFAOYSA-N
[C][N][C][=C][Branch1][=Branch1][O][N][=C][Ring1][Branch1][C][Branch1][Ring1][C][N][Branch1][=Branch2][C][S][Ring1][O][=Branch1][C][=O][=O][C][#C]
CN1C2=C(ON=C2)C(CN)(CS1(=O)=O)C#C
O=S1(=O)CCc2oncc2N1
C9H11N3O3S
AAAAAAAAAQAAAAEAQACAAAAAAAAAAAAAAIAAAAAAAAEAEAEAAAAAQAAAAAAAAAAEAAAIAAAAAAAAACAAAAAAgAAAAAAAAAAAAAAAAEAAAAAgBAEABAAAAAAAAAAAAAAQAAAQAAAAAAAAAAAAAAAAAAAgCECAAAAAAEAgAAAAAAAAAAAAEgAAAAAAAAAAAAACAAAIIABAAAAAAAAAAAAAAACAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQABAAAAAAAAAAAAAAAAAAAAAgAACAAAAAAAAAAAAEAAAAAAAAAAAA==
16
27
17
28
2
1
241.050003
-0.7161
89.43
0.655555
5
1
1
0.444444
15
0.011366
556.7995
0.000889
246.871277
0.005605
4.635335
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C12H18N2O3/c1-7-4-5-17-12-10(7)13-9(14(2)3)6-8(15)11(12)16/h7,10,12H,4-6H2,1-3H3
BBDGCVJRYOSIAA-UHFFFAOYSA-N
[C][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Branch1][#Branch2][C][C][=Branch1][C][=O][C][Ring1][Branch2][=O][N][Branch1][C][C][C]
CC1CCOC2C1N=C(CC(=O)C2=O)N(C)C
O=C1CC=NC2CCCOC2C1=O
C12H18N2O3
AAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAABIAAAAQBAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIABAEAAAAAAAAAAAAAgAAAAAAAAAQAAAAAAAAAAAACAEIAAEAAAEAAAAAAAAAAAAgAAAAAAgAAAAEAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAACAAICAQAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAgAAAAAAAAAAAAAQAgAAAAAAAAAAAAAAACAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAACAAAA==
17
35
18
36
2
0
238.130005
0.282
58.970001
0.568807
5
0
0
0.75
12
0.132156
375.947021
0.001068
215.709259
0.006453
4.503621
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H10O2/c1-3-4-10-8-6-9-5-7(8)2/h3,6H,1-2,4-5H2
AKMRPYYRFHUXOL-UHFFFAOYSA-N
[C][=C][C][O][C][=C][O][C][C][Ring1][Branch1][=C]
C=CCOC1=COCC1=C
C=C1C=COC1
C8H10O2
AAAAAAgAAAAAAAEAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAIAAAAAAAEAAADAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAIEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAABAABAAAAAAAAAAABAAAAAAAAAAAAAACAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAgAAAAAAAAAAAAAAA==
10
20
10
20
1
0
138.070007
1.6168
18.459999
0.551521
2
0
3
0.25
5
0.007894
179.696609
0.000655
116.189476
0.002772
3.935853
GDB10_2.2M_Full
0train
InChI=1S/C6H11N3O/c7-2-1-5-3-8-6(4-10)9-5/h3,10H,1-2,4,7H2,(H,8,9)
SALIBHQRFZZWHO-UHFFFAOYSA-N
[N][C][C][C][=C][N][=C][Branch1][Ring1][C][O][N][Ring1][#Branch1]
NCCC1=CN=C(CO)N1
c1c[nH]cn1
C6H11N3O
AgAAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAIAgAAAAAAgAEAAAAAAAAAAAAAAgAAAAAAAACAAAAAAAAAAAAAQAAAAAAAAJAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAABAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
21
10
21
1
1
141.089996
-0.5968
74.93
0.526003
3
3
3
0.5
7
0.00479
196.62793
0.000741
128.72905
0.002856
2.949918
GDB10_2.2M_Full
0train
InChI=1S/C12H20N4/c1-11(2,3)16-6-8-9-10(14)15-7-12(8,9)4-5-13/h8-9,16H,4,6-7H2,1-3H3,(H2,14,15)
PDKWEDCKWUDEAF-UHFFFAOYSA-N
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][=Branch1][C][=N][N][C][C][Ring1][#Branch1][Ring1][=Branch1][C][C][#N]
CC(C)(C)NCC1C2C(=N)NCC12CC#N
N=C1NCC2CC12
C12H20N4
AAAAAAAAAQAAAAECAAAEAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAACACAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAgAAAAAMgAAQAIAAEQAAAAAAQAAIAAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAQAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAIAAAAABAAAAABEAQIAAAAAAAAAAAAAAAAAAAAAAAAAAA==
16
36
17
37
2
0
220.169998
1.10105
71.699997
0.666689
3
3
3
0.833333
9
0.494633
349.010712
0.001087
163.542831
0.005817
5.017016
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H14N2O/c1-3-9(4-2)7-8-5-6-10-7/h3-6H2,1-2H3
SAMJYMQELVMMCT-UHFFFAOYSA-N
[C][C][N][Branch1][Ring1][C][C][C][=N][C][C][O][Ring1][Branch1]
CCN(CC)C1=NCCO1
C1=NCCO1
C7H14N2O
AAAAAAgAAAAAAAEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAQAAAAgAAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAEAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAACAAAAAEAQAEAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIA==
10
24
10
24
1
0
142.110001
0.7144
24.83
0.567058
3
0
2
0.857143
7
0.004851
129.567795
0.000663
119.594978
0.002301
3.153011
N,N-diethyl-4,5-dihydro-1,3-oxazol-2-amine;N,N-diethyl-4,5-dihydrooxazol-2-amine;4,5-dihydrooxazol-2-yl-diethyl-amine
N,N-diethyl-4,5-dihydro-1,3-oxazol-2-amine
GDB10_2.2M_Full
0train
InChI=1S/C6H10N2O/c1-2-8-6(9)4-3-5-7/h2-4H,1,5,7H2,(H,8,9)
MPXOXIZURODPDA-UHFFFAOYSA-N
[N][C][C][=C][C][=Branch1][C][=O][N][C][=C]
NCC=CC(=O)NC=C
C6H10N2O
AAAAgAAAAAAAAAEAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAABAAAAAAAAAQAIIAAAAAAAAAAAAAAAAAAAAAAAAAABABBAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADgAAAAAAAAAAAgAAAAAAAAAA==
9
19
8
18
0
0
126.080002
-0.239
55.119999
0.512684
2
2
3
0.166667
7
0.003847
137.993286
0.000668
105.12104
0.002434
3.700555
GDB10_2.2M_Full
0train
InChI=1S/C8H16N2/c1-5-7-8(2,3)6-9-10(7)4/h6-7H,5H2,1-4H3
FLZQCEJCPLCTBQ-UHFFFAOYSA-N
[C][C][C][N][Branch1][C][C][N][=C][C][Ring1][=Branch1][Branch1][C][C][C]
CCC1N(C)N=CC1(C)C
C1=NNCC1
C8H16N2
AAAAAAAAAQAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAABAAAAAAAAACAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAKAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAQgAAAAAAAAAAQAAAgAAAAAAAAAAAAA==
10
26
10
26
1
0
140.130005
1.7224
15.6
0.541219
2
0
1
0.875
7
0.006758
149.336578
0.000662
100.918533
0.002437
4.346675
GDB10_2.2M_Full
0train
InChI=1S/C12H17NO3S/c1-4-6-11-7-17(15,16)9-12(14,8-13-11)10(3)5-2/h1-2,10-11,13-14H,6-9H2,3H3
KFBRIMFENUCMDC-UHFFFAOYSA-N
[C][C][Branch1][Ring1][C][#C][C][Branch1][C][O][C][N][C][Branch1][Ring2][C][C][#C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=N]
CC(C#C)C1(O)CNC(CC#C)CS(=O)(=O)C1
O=S1(=O)CCCNCC1
C12H17NO3S
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAEAAAAAAAAAgAIAAAIIAAAAEAAAAAAAAAAAAAAAIAAACAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAACEAAAAAAAUAAAAAAAAgAAAAAEgAAAAAAAAQAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAEAAAAAAEAACAAAAAAIAACAAAAAAAAAAIAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAEAAAA==
17
34
17
34
1
0
255.089996
-0.6033
66.400002
0.646525
4
2
2
0.666667
11
0.082159
457.122864
0.00114
203.591476
0.006301
5.183956
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1
AURFZBICLPNKBZ-FZCSVUEKSA-N
[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
C1CCC2C(C1)CCC1C3CCCC3CCC21
C21H34O2
AAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAQAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAABAAAAAAABAAAAAAAAAAAAAAAIIAAAAAAAAAAAAAAAAAAAEACAAAAAAAAAAAAAAoAAAAAEgAAAAAAAAAAAAAAgAQAIAAAAAAAAAAAAAIABAAQAAAAIAAAAAAAAAAAAAABAAAAAgIAAAgAAAAAAAAIAAAAAACAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAgAABAAAAAAAYAAAAAAAAAAA==
23
57
26
60
4
0
318.26001
4.5952
37.299999
0.767211
2
1
1
0.952381
##TITLE=5.alpha.-Pregnane-3.beta.-ol-20-one ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=LAC, NIDDK, NIH, Bethesda, MD 20892 ##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=516-55-2 ##$NIST MASS SPEC NO=127039 ##MOLFORM=C21 H34 O2 ##MW=318 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=41 ##LASTX=320 ##FIRSTY=2474 ##MAXX=320 ##MINX=41 ##MAXY=9999 ##MINY=28 ##NPOINTS=204 ##PEAK TABLE=(XY..XY) 41,2474 43,9999 44,502 45,272 47,241 48,125 49,127 51,54 52,32 53,902 54,253 55,3157 56,256 57,970 58,173 59,105 65,455 66,199 67,2746 68,660 69,1410 70,272 71,1899 72,118 73,58 77,1226 78,315 79,3088 80,684 81,3045 82,431 83,787 84,6245 85,1544 86,714 88,122 91,2651 92,540 93,2820 94,931 95,2599 96,337 97,390 98,171 99,130 100,31 102,35 103,141 104,143 105,2022 106,749 107,3118 108,1038 109,1332 110,236 111,343 112,31 113,29 115,200 116,109 117,558 118,326 119,1600 120,1012 121,1741 122,1012 123,902 124,458 125,243 127,56 128,138 129,254 130,128 131,893 132,443 133,1408 134,1393 135,1641 136,480 137,421 138,220 139,68 141,104 142,79 143,327 144,188 145,1349 146,408 147,1514 148,746 149,1077 150,204 151,248 152,28 155,72 156,35 157,279 158,184 159,983 160,625 161,1198 162,349 163,527 164,163 165,249 166,69 169,119 171,306 172,179 173,711 174,713 175,1028 176,273 177,239 178,181 179,89 183,101 185,301 186,147 187,648 188,261 189,302 190,151 191,290 192,563 193,168 194,28 197,155 199,223 200,137 201,483 202,148 203,215 204,184 205,281 206,110 211,154 212,66 213,667 214,206 215,3110 216,723 217,532 218,296 219,311 220,59 225,123 226,61 227,254 228,125 229,362 230,220 231,573 232,353 233,1845 234,540 235,78 239,92 240,64 241,156 242,253 243,194 244,118 245,234 246,158 247,105 248,204 253,179 254,30 255,459 256,190 257,1481 258,618 259,263 260,1600 261,561 262,89 265,85 267,487 268,116 271,355 272,370 273,675 274,1215 275,460 276,79 282,118 283,302 284,93 285,948 286,211 287,30 298,404 299,136 300,2422 301,687 302,158 303,877 304,195 316,962 317,290 318,5769 319,1377 320,198 ##END=
8
569.436523
500.070038
0.002024
310.908264
0.012773
4.053895
516-55-2
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;516-55-2;Pregnan-20-one, 3-hydroxy-, (3-beta,5-alpha)- (9CI);3-beta-Allopregnanolone;3-beta-Hydroxy-5-alpha-pregnan-20-one;3beta-Hydroxy-5alpha-tetrahydroprogesterone;5-alpha-Dihydropregnenolone;5-alpha-Pregnan-20-one, 3-beta-hydroxy-;5alpha-Pregnan-20-one, 3beta-hydroxy- (8CI);EINECS 208-224-2;Isopregnanolone;NSC 97078;(3beta,5alpha)-3-hydroxypregnan-20-one;3beta-hydroxy-5alpha-pregnan-20-one;3beta-hydroxy-5alpha-pregnane-20-one;5alpha-pregnan-3beta-ol-20-one;CHEBI:11909;allopregnan-3beta-ol-20-one;Pregnan-20-one, 3-hydroxy-, (3beta,5alpha)- (9CI);C15484;U 0949
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
NIST_Full
0train
InChI=1S/C6H11N3O/c1-5(10-8-3)6-4-9(6)7-2/h5-6H,2-4H2,1H3
GGVJMEKLYIOVOC-UHFFFAOYSA-N
[C][C][Branch1][Ring2][O][N][=C][C][C][N][Ring1][Ring1][N][=C]
CC(ON=C)C1CN1N=C
C1CN1
C6H11N3O
AgAAAgAAAAAAAAAAAAAAAAgBAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAIAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAABgAAAAAAgAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAIAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAA==
10
21
10
21
1
0
141.089996
0.3069
36.959999
0.320709
4
0
4
0.666667
8
0.005065
147.92836
0.000628
153.039581
0.002754
5.602643
GDB10_2.2M_Full
0train
InChI=1S/C9H20/c1-5-8(3)7-9(4)6-2/h8-9H,5-7H2,1-4H3
DZJTZGHZAWTWGA-UHFFFAOYSA-N
[C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C]
CCC(C)CC(C)CC
C9H20
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAACAAAAAAAAEAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAA==
9
29
8
28
0
0
128.160004
3.4687
0
0.543557
0
0
4
1
##TITLE=Heptane, 3,5-dimethyl- ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=NIST Mass Spectrometry Data Center, 1990. ##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=926-82-9 ##$NIST MASS SPEC NO=114190 ##MOLFORM=C9 H20 ##MW=128 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=14 ##LASTX=129 ##FIRSTY=92 ##MAXX=129 ##MINX=14 ##MAXY=9999 ##MINY=13 ##NPOINTS=44 ##PEAK TABLE=(XY..XY) 14,92 15,41 16,47 27,932 28,90 29,1628 30,40 37,13 39,1242 41,3761 42,792 43,2129 44,119 50,53 51,117 52,60 53,397 54,13 55,1660 56,2123 57,9999 58,453 59,21 63,22 65,70 66,24 67,130 68,45 69,443 70,1434 71,1624 72,86 77,38 79,32 81,16 83,85 84,21 85,48 98,678 99,1426 100,106 113,38 128,176 129,19 ##END=
3
0.007897
49.058651
0.000735
23.754887
0.001486
2.826859
926-82-9
3,5-DIMETHYLHEPTANE;926-82-9;3,5-DIMETHYLHEPTANE;Heptane, 3,5-dimethyl-;3,5-Dimethylheptane, (L);3,5-Dimethylheptane, (D)
3,5-DIMETHYLHEPTANE
NIST_Full
0train
InChI=1S/C6H9N3S/c1-4-5-2-3-7-6(10)8-9(4)5/h2-5H,1H3,(H2,7,8,10)
MJZOTFFILHOXES-UHFFFAOYSA-N
[C][C][C][C][=C][N][C][=Branch1][C][=S][N][N][Ring1][=Branch2][Ring1][Branch2]
CC1C2C=CNC(=S)NN12
S=C1NC=CC2CN2N1
C6H9N3S
AAAAAAAgAAAAAAAAAgAAAAAAAAAAAAAAgAAAAAAAAAgAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAACAAAAAAAAAAAAAAAgAAAAAAgAACAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAgAAAAIAAAAAgAIAAAAAAAAAAAQAAAAAAAAAAAAAAACAAAAAAAAAAACAAAAAAAAAAAAAAAAAgAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAQAA==
10
19
11
20
2
0
155.050003
-0.0345
27.07
0.379143
2
2
0
0.5
9
0.005788
211.038467
0.000784
160.055862
0.002889
5.359692
GDB10_2.2M_Full
0train
InChI=1S/C5H11N3OS/c1-7(3-4-9)8(2)5(6)10/h4H,3H2,1-2H3,(H2,6,10)
AESFCZZLVLZGTB-UHFFFAOYSA-N
[C][N][Branch1][Ring2][C][C][=O][N][Branch1][C][C][C][Branch1][C][N][=S]
CN(CC=O)N(C)C(N)=S
C5H11N3OS
AAAAAAAAAAAAAAEAAkAAAAAQIAIAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAQAAAAAAAAAgAAAAAAAAQAAAAAAAgIAAAAAAAAAAAAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
21
9
20
0
0
161.059998
-0.7925
49.57
0.333731
3
1
3
0.6
7
0.503992
138.854752
0.000883
136.206238
0.002666
3.849855
GDB10_2.2M_Full
0train
InChI=1S/C6H6N2O2/c1-3-5-4-10-8(7-2)6(5)9/h1,4,7H,2H3
NPXGBTCPUIMXDB-UHFFFAOYSA-N
[C][N][N][O][C][=C][Branch1][Ring1][C][#C][C][Ring1][#Branch1][=O]
CNN1OC=C(C#C)C1=O
O=c1cco[nH]1
C6H6N2O2
AAQAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAABAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAAAAAAAAAABAEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACACAAAAAAEQAAAAAAIAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAgAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEQAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
16
10
16
1
1
138.039993
-0.4041
47.169998
0.53676
4
1
1
0.166667
9
0.004382
315.224182
0.000649
136.441818
0.002725
4.401275
GDB10_2.2M_Full
0train
InChI=1S/C7H13NO2/c1-5-7(8-2)6(9-3)4-10-5/h6-8H,1,4H2,2-3H3
JWBJPWGKXVXTJI-UHFFFAOYSA-N
[C][N][C][C][Branch1][#Branch1][C][O][C][Ring1][Branch1][=C][O][C]
CNC1C(COC1=C)OC
C=C1CCCO1
C7H13NO2
AAAAAAgAAAQQAAAAAAAAAABAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAQAAAAAAAAgAAAAAAAAAAAEAAAgAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAABQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAACAAQAAAAAAAAAAAAAAAAAAQAACAAAAAAAAAAAAAAAAAAAAA==
10
23
10
23
1
0
143.089996
0.1333
30.49
0.595847
3
1
2
0.714286
7
0.005697
135.567795
0.000676
131.986969
0.002664
4.340781
GDB10_2.2M_Full
0train
InChI=1S/C9H11N3O5/c1-4-5(2-11-7(4)10)15-6(3-13)8-12-17-9(14)16-8/h2,6,11,13H,3,10H2,1H3
JFQFBXZRGGPEIZ-UHFFFAOYSA-N
[C][C][=C][Branch1][C][N][N][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][=N][O][C][=Branch1][C][=O][O][Ring1][=Branch1]
CC1=C(N)NC=C1OC(CO)C1=NOC(=O)O1
O=c1onc(COc2cc[nH]c2)o1
C9H11N3O5
AgAAAABAAAAAAAEAAQAAAAAAAAAAAAAEAAAAYAAAABEAAAAAAAAABAAQAAgAAAAEAAAAAAAAAAAAAAAABAAAAAgAAAAAAAAAAAAAAAAAAAAABAEBAACAAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAQEAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAEBAAAAAAAEAAAAACAAAAAAAAAAAAQAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAAAQAAAAAAAAggAAQACAAAAAAAAABAAAAAAAAAAABA==
17
28
18
29
2
2
241.070007
-0.04108
127.510002
0.684547
7
3
4
0.333333
13
0.044962
554.977478
0.001026
236.324036
0.006823
4.244554
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H17N/c1-4-5-6-8-7-9(2,3)10-8/h4,8,10H,1,5-7H2,2-3H3
OHDQBDRORADKBC-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][=C][N][Ring1][=Branch2]
CC1(C)CC(CCC=C)N1
C1CNC1
C9H17N
AAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAACAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAEgEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACAAFAAAAAAAAAAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgA==
10
27
10
27
1
0
139.139999
2.0931
12.03
0.590301
1
1
3
0.777778
6
0.008545
118.689957
0.000673
81.797485
0.002714
3.687443
GDB10_2.2M_Full
0train
InChI=1S/C12H23N3O2/c1-4-17-10-8-6-15(11(13)14)5-7(9(10)16)12(8,2)3/h7-10,16H,4-6H2,1-3H3,(H3,13,14)
ZISDWJARFNEDKD-UHFFFAOYSA-N
[C][C][O][C][C][Branch1][C][O][C][C][N][Branch1][N][C][C][Ring1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][C][Branch1][C][N][=N]
CCOC1C(O)C2CN(CC1C2(C)C)C(N)=N
C1CC2CNCC1C2
C12H23N3O2
AAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAQAIQAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAEggAAAAAAAAACAAAAAAAAAAAGAAAAAAAAIAAAAAAAAAIAAgAAAAAAAAAAAAAAAAECAAAAAAAEAAAAAAAgAAAAAEgAAAACAAQAAAAAAAAAIAAAAAAAAAEAAAAIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAIAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAQAAAAAAAAAACAAAAAA==
17
40
18
41
2
0
241.179993
0.23367
82.57
0.477367
3
3
2
0.916667
11
0.701345
318.872589
0.001173
186.768158
0.006554
5.106667
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H11NO2/c1-2-7(10)5(4-8)3-6(7)9/h1,5-6,9-10H,3-4,8H2
WDIJMFRRRAMFGS-UHFFFAOYSA-N
[N][C][C][C][C][Branch1][C][O][C][Ring1][Branch1][Branch1][C][O][C][#C]
NCC1CC(O)C1(O)C#C
C1CCC1
C7H11NO2
AAQAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAQAAABAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAgAAgCEAAAAAAAEAgAAAAAAgAAAAAEAAAAAAAAAAAAAAABAAIAAAABAAAAAAIgAIAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEA==
10
21
10
21
1
0
141.080002
-1.3098
66.480003
0.397134
3
3
1
0.714286
6
0.007863
174.93515
0.000629
108.833328
0.002646
4.864238
GDB10_2.2M_Full
0train
InChI=1S/C6H13N3/c1-4-6(2)9(7)5-8-3/h5H,2,4,7H2,1,3H3
WOMMKTCNLRLYLK-UHFFFAOYSA-N
[C][C][C][=Branch1][C][=C][N][Branch1][C][N][C][=N][C]
CCC(=C)N(N)C=NC
C6H13N3
AAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAACAAQAAAAAgAAAAAAAAAAAAEAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==
9
22
8
21
0
0
127.110001
0.7439
41.619999
0.262833
2
1
3
0.5
7
0.00442
117.471382
0.000666
94.730682
0.002197
4.349281
GDB10_2.2M_Full
0train
InChI=1S/C6H9N3O/c1-5-3-9-10-4-6(5)2-8-7-1/h1,3,5-6,8H,2,4H2
JOZKQVIHEGLUQV-UHFFFAOYSA-N
[C][N][N][=C][C][C][=N][O][C][C][Ring1][#Branch2][Ring1][=Branch1]
C1NN=CC2C=NOCC12
C1=NNCC2CON=CC12
C6H9N3O
AAACAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAAEAgAAAAAAAAAAAGAAAACAAAAAAAQAAAAAAAIAAAAAQAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAEAAAAAAAACAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAA==
10
19
11
20
2
0
139.070007
-0.1762
45.98
0.505871
4
1
0
0.666667
9
0.005852
159.831741
0.000647
148.055862
0.002916
5.479011
GDB10_2.2M_Full
0train
InChI=1S/C6H8Br2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)
KABAKEOYQZKPBA-UHFFFAOYSA-N
[O][=C][Branch1][C][O][C][Branch1][C][Br][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][O]
O=C(O)C(Br)CCC(Br)C(=O)O
C6H8Br2O4
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAABAAAAAAAAAAAAAEIAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAQAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
12
20
11
19
0
0
301.880005
1.4628
74.599998
0.754195
2
2
5
0.666667
6
0.265231
162.386902
0.000927
61.464336
0.002287
3.741356
3479-85-4
2,5-dibromohexanedioic acid;2,5-Dibromoadipic acid;3479-85-4;NSC243606;ST5410549;2,5-Dibromoadipic acid;EINECS 222-457-7
2,5-dibromohexanedioic acid
NIST_Full
0train
InChI=1S/C5H12N2O/c1-3-4-7(5-6)8-2/h5-6H,3-4H2,1-2H3
WMBWSQBCSWSMOW-UHFFFAOYSA-N
[C][C][C][N][Branch1][Ring1][O][C][C][=N]
CCCN(OC)C=N
C5H12N2O
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAgAAAAIAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAADAAAAAAAAAAAAAAACABAAAAAAAAgAAAAACAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAA==
8
20
7
19
0
0
116.089996
0.86687
36.32
0.335849
2
1
4
0.8
6
0.003482
65.449013
0.000577
101.655495
0.001839
3.882697
GDB10_2.2M_Full
0train
InChI=1S/C6H8N2O2/c7-6-8-2-1-3-5(10-6)4(2)9-3/h2-5H,1H2,(H2,7,8)
APPJFMQEYPUFSW-UHFFFAOYSA-N
[N][=C][N][C][C][C][O][C][Ring1][Branch1][C][Ring1][Ring2][O][Ring1][=Branch2]
N=C1NC2CC3OC2C3O1
N=C1NC2CC3OC2C3O1
C6H8N2O2
AAAAAAAAAAAAABAAgAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEAAAAAAAAAAAAAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAgAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAQAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAIAAAAAAAAA==
10
18
12
20
4
0
140.059998
-0.55073
54.34
0.474344
3
2
0
0.833333
8
0.012995
195.9245
0.000747
176.650375
0.00301
6.207225
GDB10_2.2M_Full
0train
InChI=1S/C27H54/c1-3-5-7-9-11-13-15-17-21-26(25-27-23-19-20-24-27)22-18-16-14-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3
BVCMEVKMWDECGG-UHFFFAOYSA-N
[C][C][C][C][C][C][C][C][C][C][C][Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Branch1]
CCCCCCCCCCC(CCCCCCCCCC)CC1CCCC1
C1CCCC1
C27H54
AgAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAABAAAAEAAAAAEAAAAAAAAAAgQAAAAAgAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAgAAAIAIAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
27
81
27
81
1
0
378.420013
10.2445
0
0.18473
0
0
20
1
##TITLE=Cyclopentane, (2-decyldodecyl)- ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##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=6703-79-3 ##$NIST MASS SPEC NO=16568 ##MOLFORM=C27 H54 ##MW=378 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=12 ##LASTX=379 ##FIRSTY=60 ##MAXX=379 ##MINX=12 ##MAXY=9999 ##MINY=10 ##NPOINTS=183 ##PEAK TABLE=(XY..XY) 12,60 13,80 15,400 16,370 17,300 19,20 20,30 24,50 25,170 26,971 27,2682 29,3333 30,150 31,20 36,30 37,130 38,240 39,1842 40,500 41,8207 42,2342 43,9849 44,360 49,30 50,110 51,150 52,90 53,581 54,1041 55,7727 56,3073 57,9999 58,460 63,10 65,90 66,360 67,2582 68,1531 69,6846 70,1441 71,5035 72,280 73,10 77,80 78,30 79,230 80,130 81,1071 82,2312 83,7377 84,961 85,3393 86,220 87,10 91,130 92,20 93,80 94,80 95,1061 96,641 97,5225 98,631 99,821 100,60 103,10 104,10 105,20 106,10 107,20 108,40 109,380 110,240 111,2512 112,370 113,490 114,40 115,10 117,10 118,10 119,10 120,10 121,20 122,40 123,220 124,190 125,1191 126,260 127,340 128,40 135,10 136,30 137,160 138,120 139,601 140,190 141,300 142,40 147,40 148,10 149,10 150,10 151,40 152,60 153,410 154,150 155,270 156,30 165,30 166,70 167,340 168,160 169,160 170,30 179,40 180,70 181,200 182,140 183,150 184,30 193,20 194,60 195,90 196,40 197,100 198,20 207,20 208,130 209,80 210,90 211,90 212,20 221,10 222,120 223,170 224,60 225,80 226,10 233,10 234,10 235,80 236,3813 237,3643 238,631 239,110 240,10 250,110 251,100 252,60 253,50 254,10 264,10 265,40 266,60 267,30 268,10 278,20 279,20 280,40 281,50 282,10 292,20 293,20 294,1401 295,1641 296,340 297,40 300,10 301,10 302,10 306,10 307,10 308,80 309,100 310,20 319,10 320,10 321,10 358,10 359,10 376,20 377,10 378,80 379,20 ##END=
7
22.121143
255.762894
0.001346
88.339851
0.010088
2.134763
6703-79-3
2-decyldodecylcyclopentane;6703-79-3;1-Cyclopentyl-2-n-decyldodecane;11-(Cyclopentylmethyl)heneicosane;Cyclopentane, (2-decyldodecyl)-;Heneicosane, 11-(cyclopentylmethyl)-;NSC159916
2-decyldodecylcyclopentane
NIST_Full
0train
InChI=1S/C6H6N2OS/c9-4-2-1-3-6-8-7-5-10-6/h5,9H,2,4H2
PJGURJAYPUTAEN-UHFFFAOYSA-N
[O][C][C][C][#C][C][=N][N][=C][S][Ring1][Branch1]
OCCC#CC1=NN=CS1
c1nncs1
C6H6N2OS
AAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAAACAAAAAAAAAAAAAAAEABAAIABAAAAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAgAAAAAAAAAQIAAAAAAgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAACAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAgAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
16
10
16
1
1
154.020004
0.272
46.009998
0.590542
4
1
1
0.333333
8
0.004501
233.995651
0.000671
123.255127
0.002795
3.571378
GDB10_2.2M_Full
0train
InChI=1S/C11H13NO3/c1-5-2-3-6-7-8(9(6)14)12-10(15)11(5,7)4-13/h2-3,5-8,13H,4H2,1H3,(H,12,15)
WUOKHELWTKWSOQ-UHFFFAOYSA-N
[C][C][C][=C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][Ring1][#Branch2][Ring1][=Branch1][C][O][C][Ring1][#Branch2][=O]
CC1C=CC2C3C(NC(=O)C13CO)C2=O
O=C1NC2C(=O)C3C=CCC1C32
C11H13NO3
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQCAAAAAAAAAAAGAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABIAAAAAAAAACAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAggAAAAAEgAACQAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAEAAAACAAAAAABAAAABAAABAgAAAAAAAAAAAAAAAAAAAAABAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAABAAAAAAgAgAAAAAAAAACAAAAAAAAAAAAAAgA==
15
28
17
30
3
0
207.089996
-0.5155
66.400002
0.568748
3
2
1
0.636364
10
0.605345
392.637207
0.001115
191.251617
0.005652
5.074197
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H13NO/c1-8(2)7(5-9)6-3-4-6/h5-7H,3-4H2,1-2H3
LYERIRHAWVMZHI-UHFFFAOYSA-N
[C][N][Branch1][C][C][C][Branch1][Ring1][C][=O][C][C][C][Ring1][Ring1]
CN(C)C(C=O)C1CC1
C1CC1
C7H13NO
AgAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAgAAAAAACAAABAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAQAAgAAAAAAggAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAQAAAAAIAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==
9
22
9
22
1
0
127.099998
0.5255
20.309999
0.515202
2
0
3
0.857143
7
0.004909
105.48378
0.000629
75.817039
0.001952
3.720508
2-cyclopropyl-2-dimethylaminoacetaldehyde;2-cyclopropyl-2-dimethylamino-acetaldehyde;2-cyclopropyl-2-dimethylamino-ethanal
2-cyclopropyl-2-dimethylaminoacetaldehyde
GDB10_2.2M_Full
0train
InChI=1S/C7H17N3/c1-6(8)5-7(2,3)10-9-4/h6,10H,4-5,8H2,1-3H3
CQZPJNBZOZAGMC-UHFFFAOYSA-N
[C][C][Branch1][C][N][C][C][Branch1][C][C][Branch1][C][C][N][N][=C]
CC(N)CC(C)(C)NN=C
C7H17N3
AgAAAAAAAAAAAAEAAAAEAAAAAAAAAgAAAAAAAAAIAAAAAAAIAAAAAAAAAAAAgAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAgAAAAAAAAAAAAAAAIAAAAAAAAAAEAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAQAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
27
9
26
0
0
143.139999
0.7075
50.41
0.449527
3
2
4
0.857143
6
0.005781
107.418846
0.000662
95.068909
0.002464
4.332214
GDB10_2.2M_Full
0train
InChI=1S/C8H10O2/c1-7(10-6-9)8-4-2-3-5-8/h2,4,6,8H,1,3,5H2
ZPOJYYLWAYMEGC-UHFFFAOYSA-N
[C][=C][Branch1][Ring2][O][C][=O][C][C][C][C][=C][Ring1][Branch1]
C=C(OC=O)C1CCC=C1
C1=CCCC1
C8H10O2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAABAAAAADAAAAAAAAAAAAgAAgAAIAAACAAAAAAAAAAAAAAAEEAAAAAAAAAAAAQAEgAAAAAAAAACAAAAAAAAQAIAAAAAAAgAAAAAAAAAAAAAAAgAAAAIAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
10
20
1
0
138.070007
1.6393
26.299999
0.336424
2
0
3
0.375
7
0.00567
170.096405
0.000657
96.359398
0.002793
4.365283
GDB10_2.2M_Full
0train