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/C5H9N3O/c6-5-1-3-9-4-2-7-8-5/h2H,1,3-4H2,(H2,6,8)
ZZMHJPLHYPEQLU-UHFFFAOYSA-N
[N][=C][C][C][O][C][C][=N][N][Ring1][Branch2]
N=C1CCOCC=NN1
N=C1CCOCC=NN1
C5H9N3O
AAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAACAAAAAAAEABAAAAAAAAAAAAAEQAAAAAAAAAgAAAAAAAAAAAIAAAEAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAQAAAAAAAgAAAAAAAAAAAAAAgAAAEAAAAAAAAAAAAAAAAAAAAAAAA==
9
18
9
18
1
0
127.07
-0.04063
57.470001
0.479358
3
2
0
0.6
7
0.005112
132.164795
0.000718
118.238831
0.002411
4.541389
GDB10_2.2M_Full
0train
InChI=1S/C11H17N3O3/c1-7(12)14-11(6-15)8-3-4-10(2,5-13-8)17-9(11)16/h6,8,13H,3-5H2,1-2H3,(H2,12,14)
BVPIJCBACSXPND-UHFFFAOYSA-N
[C][C][=Branch1][C][=N][N][C][Branch1][Ring1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch1][C][N][Ring1][#Branch1][O][C][Ring1][N][=O]
CC(=N)NC1(C=O)C2CCC(C)(CN2)OC1=O
O=C1CC2CCC(CN2)O1
C11H17N3O3
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAgAAAAAAAAQAAAAAABAAAAAEAAAAAAAAAAAAAAIAAAAAABACAAAAAAAAAAAAAEAAAAACAAAAABAEACABAAAAAAAAAAAAAAAAAAIAAAAAIAAAAAAAAAAAIAEAAAAAAAAAAAAAQAApAAAAAEgAAAAAAAQQAhAAAAQQAAAAAAAAAAAACAAAABAQAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAgAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
34
18
35
3
0
239.130005
-0.42163
91.279999
0.200033
5
3
2
0.727273
11
0.333456
374.157959
0.001152
237.748611
0.006667
5.920516
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H11NO/c9-5-3-4(5)8(1-2-8)7-6(3)10-7/h3-7H,1-2,9H2
HSCDOWVYWGYIEL-UHFFFAOYSA-N
[N][C][C][C][O][C][Ring1][Ring1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2][Ring1][Branch2]
NC1C2C3OC3C3(CC3)C12
C1C2C3OC3C3(CC3)C12
C8H11NO
AAAgAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAACAAAAIAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAggAAAAAEAAAAAAAAAAAAAAAAAQIAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAA==
10
21
13
24
4
0
137.080002
0.1209
38.549999
0.481538
2
1
0
1
7
0.124038
223.297485
0.000831
123.022804
0.002758
5.616463
GDB10_2.2M_Full
0train
InChI=1S/C19H37ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19(21)16-17-20/h2-18H2,1H3
HKMCSNOMIKTPRU-UHFFFAOYSA-N
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][Cl]
CCCCCCCCCCCCCCCCOC(=O)CCCl
C19H37ClO2
ACAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAAABAAAIACAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAgAAAAAAIAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAEAABAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAA==
22
59
21
58
0
0
332.25
6.6398
26.299999
0.169399
2
0
17
0.947368
10
7.001087
231.475067
0.001211
167.124481
0.0122
2.035677
3-chloropropanoic acid hexadecyl ester;3-chloropropionic acid cetyl ester;3-Chloropropionic acid, hexadecyl ester;Hexadecyl 3-chloropropanoate
NIST_Full
0train
InChI=1S/C8H14N2/c1-5(2)7(8(9)10)6-3-4-6/h6-7H,1,3-4H2,2H3,(H3,9,10)
JJCMIAWLTNZHJJ-UHFFFAOYSA-N
[C][C][=Branch1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][N][=N]
CC(=C)C(C1CC1)C(N)=N
C1CC1
C8H14N2
AgAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAEAAAAAAAAAAAAAAAEoAAAAAAgAAAAAAAQAAAAAAAAAICAAAAAAAgAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAQAAAAAAAAAgA==
10
24
10
24
1
0
138.119995
1.52467
49.869999
0.346565
1
2
3
0.625
7
0.00694
154.096405
0.000781
60.627563
0.002659
3.838881
GDB10_2.2M_Full
0train
InChI=1S/C9H16/c1-4-8-7-9(8,5-2)6-3/h4,8H,1,5-7H2,2-3H3
LIPPRNGOUBTUPH-UHFFFAOYSA-N
[C][C][C][Branch1][Ring1][C][C][C][C][Ring1][Branch1][C][=C]
CCC1(CC)CC1C=C
C1CC1
C9H16
AAAAAAAAABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgABAIAEgAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
25
9
25
1
0
124.129997
2.9987
0
0.507248
0
0
3
0.777778
4
0.381323
109.206718
0.000839
46.924812
0.001941
3.875698
GDB10_2.2M_Full
0train
InChI=1S/C8H12O2/c1-7-2-5(7)8(9)3-6(8)10-4-7/h5-6,9H,2-4H2,1H3
XNUVKRABITXPNK-UHFFFAOYSA-N
[C][C][C][C][Ring1][Ring1][C][Branch1][C][O][C][C][Ring1][Ring2][O][C][Ring1][=Branch2]
CC12CC1C1(O)CC1OC2
C1OC2CC2C2CC12
C8H12O2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEBAAAAAAAgAAAAAAAAAAAAAAAAAAAAACAEAgAAAAAQAAAEAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAQAAEgAAAAAAAAAAAAAABAAQAAAAAAAAIQAAAAAABAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
12
24
3
0
140.080002
0.5462
29.459999
0.53203
2
1
0
1
6
0.060102
203.434265
0.0008
121.774437
0.002825
5.019614
GDB10_2.2M_Full
0train
InChI=1S/C7H9NO2/c9-5-1-2-6-7(10,3-5)4-8-6/h1-2,6,8,10H,3-4H2
BJPMCOAGYKPGAW-UHFFFAOYSA-N
[O][C][C][N][C][Ring1][Ring2][C][=C][C][=Branch1][C][=O][C][Ring1][=Branch2]
OC12CNC1C=CC(=O)C2
O=C1C=CC2NCC2C1
C7H9NO2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAACAAACAAIAQAAAAAAAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAEAAACAAAAIQAAAAABAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAEAIAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
11
20
2
0
139.059998
-0.7817
49.330002
0.462519
3
2
0
0.571429
8
0.007492
211.651642
0.000734
135.477188
0.002874
4.784083
GDB10_2.2M_Full
0train
InChI=1S/C7H9NO2/c9-7-4-3-6(7)2-1-5-8-10/h1-2,5-6,10H,3-4H2
WQLNWECTWPJALF-UHFFFAOYSA-N
[O][N][=C][C][=C][C][C][C][C][Ring1][Ring2][=O]
ON=CC=CC1CCC1=O
O=C1CCC1
C7H9NO2
AAAAAAAAAAAAAAAAAAAAAAAAAEAAAAABAAAAAAAAAAABAAAAAAAABAAAgAAAAAQAAEACAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAAAgAAAAAQAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAgAAAAAAAA==
10
19
10
19
1
0
139.059998
0.9817
49.66
0.351964
3
1
2
0.428571
8
0.005272
184.045135
0.000648
111.215782
0.002865
4.46591
GDB10_2.2M_Full
0train
InChI=1S/C11H22N4O/c1-6-10(2)7(4-15-10)9(13)14-5-8(12)11(6,3)16/h6-8,15-16H,4-5,12H2,1-3H3,(H2,13,14)
CSPZEDBOXIQYJP-UHFFFAOYSA-N
[C][C][C][Branch1][C][C][N][C][C][Ring1][Branch1][C][=Branch1][C][=N][N][C][C][Branch1][C][N][C][Ring1][=N][Branch1][C][C][O]
CC1C2(C)NCC2C(=N)NCC(N)C1(C)O
N=C1NCCCCC2NCC12
C11H22N4O
AAAAAQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAEAAAAAEAAAAAAAAAAAAAAACABCAAAAAACAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAAAAAQgAAAAAMgAAAAAAAAQAAAAABAgIAAAAAAAAAAABAAAABAAAACAAAAAAAAIAABAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAQAAAAAAAAAAAAAAAAA==
16
38
17
39
2
0
226.179993
-0.74063
94.160004
0.375891
4
5
0
0.909091
9
0.420459
317.106415
0.001181
204.052612
0.006598
5.590688
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3
WJBMRZAHTUFBGE-UHFFFAOYSA-N
[C][O][C][=C][C][=C][C][Branch1][Ring2][C][C][N][=C][Ring1][=Branch2]
COc1cccc(CCN)c1
c1ccccc1
C9H13NO
AAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAQAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAACAAAAAAAAAAAgAAAAgAAAAAAAAAAgAAAAAgAAAAAAAAgAAAAgQAAAEAAAAAAAAAAAAJAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAABAAAAAgAAAAAAAAAAAAAAEAAAAAAAAAAAAA==
11
24
11
24
1
1
151.100006
1.1964
35.25
0.704041
2
1
3
0.333333
8
0.255846
222.557648
0.000818
105.663406
0.003336
1.515595
2-(3-methoxyphenyl)ethanamine;EINECS 218-017-9;NSC 124706;Phenethylamine, m-methoxy-;m-Methoxyphenethylamine;m-Methoxyphenylethylamine;InChI=1/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H;270229_ALDRICH;3-Methoxy-.beta.-phenethylamine;3-Methoxyphenethylamine;Benzeneethanamine, 3-methoxy-;NSC124706;WLN: Z2R CO1;65164_FLUKA;2-(3-Methoxyphenyl)ethylamine;3-Methoxy-4-hydroxyphenylethylamine;3-Methoxy-beta-phenethylamine;3-Methoxyphenylethylamine;4-13-00-01781 (Beilstein Handbook Reference);BRN 0775202;Benzeneethanamine, 3-methoxy- (9CI)
2-(3-methoxyphenyl)ethanamine
NIST_Full
0train
InChI=1S/C6H9N3O/c7-6-2-8-9-4(6)1-3-5(6)10-3/h3,5,8H,1-2,7H2
GPUANFJYOQRYQV-UHFFFAOYSA-N
[N][C][C][N][N][=C][Ring1][Branch1][C][C][O][C][Ring1][=Branch2][Ring1][Ring1]
NC12CNN=C1CC1OC21
C1C2=NNCC2C2OC12
C6H9N3O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABEIAAAAAAAAgAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAEIAAAAAAAAQAIAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAEAAAAABAAAAQAAAgAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAACAA==
10
19
12
21
3
0
139.070007
-1.1858
62.939999
0.414882
4
2
0
0.833333
8
0.0137
227.032822
0.000749
164.918533
0.002907
5.549532
GDB10_2.2M_Full
0train
InChI=1S/C14H21NO2/c1-3-8-14-9-7-10(2)5-4-6-11(12(14)16)13(17)15-14/h1,10-12,16H,4-9H2,2H3,(H,15,17)
SDDNEJBCIBAALD-UHFFFAOYSA-N
[C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][Ring2][C][C][#C][Branch1][Branch1][C][C][Ring1][=N][N][C][Ring1][O][=O]
CC1CCCC2C(O)C(CC#C)(CC1)NC2=O
O=C1NC2CCCCCCC1C2
C14H21NO2
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAACAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAABAAIBAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAQAAAACGQAAAAAAGAAAAAAAAgQBAAAkgAAAAAAAAQAACAQAAQAAAAAAAAAAAAAAAIAgAAAACAAIAAAAAAAABAAAAAAAAAAgAAAIAAAAIAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
38
18
39
2
0
235.160004
1.4556
49.330002
0.675928
2
2
1
0.785714
9
1.275226
357.723938
0.001157
186.57193
0.006651
5.563017
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C13H25N3O/c1-4-13(11(16)7-17)9(2)12(3,8-15)5-10(13)6-14/h9-11,17H,4-7,14,16H2,1-3H3
SYRCJRFJWJBQTA-UHFFFAOYSA-N
[C][C][C][Branch1][#Branch1][C][Branch1][C][N][C][O][C][Branch1][C][C][C][Branch1][C][C][Branch1][#Branch1][C][C][Ring1][O][C][N][C][#N]
CCC1(C(N)CO)C(C)C(C)(CC1CN)C#N
C1CCCC1
C13H25N3O
AgAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAkAAAAICAAAAAAAAAAABAAAAIAAAAAAAEAAAAAAAAAgAAAAQAAAhAAAAAAAAgAAAAAAAABEAIAAAAAAAAAAAAAQgAAAAEAAAAAAAAAgQAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAACAAAAAAgAIAAAABAAAAAAAAAQAAAAAAAAAAAAACAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
42
17
42
1
0
239.199997
0.84698
96.059998
0.677246
4
3
4
0.923077
8
0.602704
314.276672
0.001035
155.29097
0.006385
5.196415
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H12N2O2/c1-4(10)5(3-9)2-6(7)8/h5,9H,2-3H2,1H3,(H3,7,8)
FJIYPLRFGWFKBU-UHFFFAOYSA-N
[C][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][C][Branch1][C][N][=N]
CC(=O)C(CO)CC(N)=N
C6H12N2O2
AgAAAAAAAAAAAAEAAAAAAAAQAAAAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAAAAAAAAAgAAAAAACAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAQAAAAAAAAAIAQAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAACAIAAAAAAgAAQAAAAAAAAAAAAAAAAAAA==
10
22
9
21
0
0
144.089996
-0.49003
87.169998
0.36726
3
3
4
0.666667
7
0.005051
144.683243
0.000704
94.382446
0.002573
3.506329
GDB10_2.2M_Full
0train
InChI=1S/C7H10O3/c8-5-2-1-3-7(5,9)6-4-10-6/h1-2,5-6,8-9H,3-4H2
JYRJCOUKAQRJGZ-UHFFFAOYSA-N
[O][C][C][=C][C][C][Ring1][Branch1][Branch1][C][O][C][C][O][Ring1][Ring1]
OC1C=CCC1(O)C1CO1
C1=CCC(C2CO2)C1
C7H10O3
AAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAgAAAAAAAAAAAAIAAAAAAAAAAEAAAAAAAQAAAQAAAAAAAAAAIQAAAAAAAAAAAAAAAAEAEAAAAAAAAAAAAAAAAgAAAAAEAQACAAAAAAAAQAABgAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAIBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAA==
10
20
11
21
2
0
142.059998
-0.5629
52.990002
0.38082
3
2
1
0.714286
6
0.010643
173.690033
0.000687
124.039101
0.002686
4.718071
GDB10_2.2M_Full
0train
InChI=1S/C6H3NO3/c1-3-4(8)5-6(10-3)7-2-9-5/h2H,1H2
DRTKFHUUUJZIMO-UHFFFAOYSA-N
[C][=C][O][C][=C][Branch1][=Branch1][O][C][=N][Ring1][Branch1][C][Ring1][Branch2][=O]
C=C1OC2=C(OC=N2)C1=O
C=C1Oc2ncoc2C1=O
C6H3NO3
AAgAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACBAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAABAABAAAAACAAAAADAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAQAAAAIAAAAAgAgAAAAAAAAAAAAAAAAAAAAABAAAA==
10
13
11
14
2
1
137.009995
0.7634
52.330002
0.495188
4
0
0
0
7
0.008506
312.54776
0.000681
167.307266
0.002821
3.935502
GDB10_2.2M_Full
0train
InChI=1S/C14H29NO2/c1-9-6-10(2)11(3)14(15)12(8-16)4-5-13(17)7-9/h9-14,16-17H,4-8,15H2,1-3H3
SAMNBFWFLPNHSM-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][N][C][Branch1][Ring1][C][O][C][C][C][Branch1][C][O][C][Ring1][S]
CC1CC(C)C(C)C(N)C(CO)CCC(O)C1
C1CCCCCCCCC1
C14H29NO2
AAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAQAQAAACAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIQAAAEAAAAAAAAAgAAAAEAAAAAAAAAAAAAAAAgAAAAEAgAAAAAAAAAQAgAQAAAIAAAAAAAAAAAAAAIAAgAQACAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAgAACAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
46
17
46
1
0
243.220001
1.7654
66.480003
0.657285
3
3
1
1
8
0.400983
220.267746
0.001005
143.022812
0.00655
4.670788
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C10H18N4O2/c1-14-7-3-2-6(7)8(13-16)10(14,4-5-15)9(11)12/h6-7,15-16H,2-5H2,1H3,(H3,11,12)
JNAXQDGTTSIYNW-UHFFFAOYSA-N
[C][N][C][C][C][C][Ring1][Ring2][C][=Branch1][Ring1][=N][O][C][Ring1][=Branch2][Branch1][Ring2][C][C][O][C][Branch1][C][N][=N]
CN1C2CCC2C(=NO)C1(CCO)C(N)=N
N=C1CNC2CCC12
C10H18N4O2
BAAAAAAAACAAAAEAAAAAAAAQAAIAQCAAAAAAQAAAAAAAAAAABAAAAAAAgAAAAAAAAAAAAAAAAACAAAACAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAIAAAAAAAAAAACIAAAAAAAAAAAAAAAACCAECAAAgAAAAAAAAAAAgAAAAAGgAAAAAAAQAAAAACAAAIAAAAAAAEAAABAABAAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
16
34
17
35
2
0
226.139999
-0.40223
105.93
0.227192
5
4
3
0.8
10
0.135767
343.710724
0.001115
206.774918
0.005959
4.885732
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C14H19N3/c1-5-11-10-7-6-9-8-14(4,15)13(2,3)17(16-11)12(9)10/h1,9H,6-8,15H2,2-4H3
QZWXSQIDGRCAAI-UHFFFAOYSA-N
[C][C][Branch1][C][N][C][C][C][C][C][=C][Ring1][Branch1][N][Branch1][#Branch1][N][=C][Ring1][Branch1][C][#C][C][Ring1][=C][Branch1][C][C][C]
CC1(N)CC2CCC3=C2N(N=C3C#C)C1(C)C
c1nn2c3c1CCC3CCC2
C14H19N3
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgCEAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAAAAAAAAAhEAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAACECAAAAAIEAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAAAgAIAAAAABAABAAAAAAAAAAAAIAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAAAAACAAAAAAAAAAAEAEAAAAAAAAAAAgAABgAAAAAAAEAAAACAA==
17
36
19
38
3
1
229.160004
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43.84
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3
1
0
0.642857
11
3.803478
528.397583
0.001092
201.712769
0.006557
4.784987
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C10H9BrN4OS/c1-6(14-7(5-13)2-3-12)9-4-8(11)10(16)17-15-9/h4,6-7,14H,2H2,1H3
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[C][C][Branch1][#Branch2][N][C][Branch1][Ring2][C][C][#N][C][#N][C][=N][S][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2]
CC(NC(CC#N)C#N)C1=NSC(=O)C(Br)=C1
O=c1cccns1
C10H9BrN4OS
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17
26
17
26
1
1
311.970001
1.72226
89.57
0.913923
6
1
4
0.4
13
0.014176
530.333069
0.000905
238.718307
0.006835
4.59411
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H5.Ni/c1-2-4-5-3-1;/h1-5H;/q-1;
TWKFYCJMKMVFCV-UHFFFAOYSA-N
[Ni].[C][C][=C][CH1-1][C][=Ring1][Branch1]
[Ni].c1cc[cH-]c1
c1cc[cH-]c1
C5H5Ni-
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6
11
5
10
1
1
122.980003
1.403
0
0.361714
0
0
0
0
3
0.004561
60.415314
0.000655
8.962406
0.001085
4.452492
61332-95-4
cyclopenta-1,3-diene; nickel;61332-95-4;Cyclopentadienylnickel
cyclopenta-1,3-diene; nickel
NIST_Full
0train
InChI=1S/C10H13N3O3S/c1-6-8(17-10(16)13-6)4-2-3-7(14)9(15)12-5-11/h5H,2-4H2,1H3,(H,13,16)(H2,11,12,15)
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[C][C][=C][Branch1][#C][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][S][C][=Branch1][C][=O][N][Ring1][S]
CC1=C(CCCC(=O)C(=O)NC=N)SC(=O)N1
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C10H13N3O3S
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17
30
17
30
1
1
255.070007
0.35989
102.879997
0.388205
5
3
6
0.4
14
0.010639
442.004578
0.001067
243.068909
0.00736
3.558911
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C12H11IN2OS/c1-15-5-4-12(6-15)7-2-3-8(13)10-9(7)11(16-12)14-17-10/h2-3H,4-6H2,1H3
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[C][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][=N][S][C][=C][Ring1][Branch1][C][Ring1][=Branch2][=C][C][=C][Ring1][=Branch1][I]
CN1CCC2(C1)OC1=NSC3=C1C2=CC=C3I
c1cc2c3c(nsc3c1)OC21CCNC1
C12H11IN2OS
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17
28
20
31
4
2
357.959991
2.8241
25.360001
0.677617
4
0
0
0.416667
15
0.710827
626.238281
0.001199
247.931992
0.007425
4.654439
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H17N/c1-3-8-4-5-9(6-10)7(8)2/h4-5,7-9H,3,6,10H2,1-2H3
FLYFIOGESPDMCB-UHFFFAOYSA-N
[C][C][C][C][=C][C][Branch1][Ring1][C][N][C][Ring1][#Branch1][C]
CCC1C=CC(CN)C1C
C1=CCCC1
C9H17N
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10
27
10
27
1
0
139.139999
1.7934
26.02
0.579876
1
1
2
0.777778
5
0.693285
114.689957
0.000792
69.663406
0.002704
4.339219
GDB10_2.2M_Full
0train
InChI=1S/C10H12BrN3O3/c1-5(16)10-13-6(4-15)8(17-10)9-12-3-2-7(11)14-9/h2-3,5-6,8,15-16H,4H2,1H3
YVMKOIREEJDMLG-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][=N][C][Branch1][Ring1][C][O][C][Branch1][Ring2][O][Ring1][#Branch1][C][=N][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1]
CC(O)C1=NC(CO)C(O1)C1=NC=CC(Br)=N1
C1=NCC(c2ncccn2)O1
C10H12BrN3O3
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17
29
18
30
2
1
301.01001
0.4506
87.830002
0.791611
6
2
3
0.5
10
0.113317
438.559235
0.001109
268.536499
0.006735
4.598203
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H15NO2/c1-2-10-6-4-7(8)3-5-9/h4,6-7,9H,2-3,5,8H2,1H3
QQMQCIRTXFENDU-UHFFFAOYSA-N
[C][C][O][C][=C][C][Branch1][C][N][C][C][O]
CCOC=CC(N)CCO
C7H15NO2
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10
25
9
24
0
0
145.110001
0.2463
55.48
0.544988
3
2
5
0.714286
7
0.004871
93.606895
0.000626
99.17318
0.002695
3.805054
GDB10_2.2M_Full
0train
InChI=1S/C6H12N2O2/c7-3-4-8(10)6(9)5-1-2-5/h5,10H,1-4,7H2
DWSYAQCVDPWKCH-UHFFFAOYSA-N
[N][C][C][N][Branch1][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1]
NCCN(O)C(=O)C1CC1
C1CC1
C6H12N2O2
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10
22
10
22
1
0
144.089996
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66.559998
0.417076
3
2
3
0.833333
8
0.00519
133.709503
0.000652
125.315643
0.002475
2.903827
GDB10_2.2M_Full
0train
InChI=1S/C7H10O3/c1-3-7(8)5-10-6-9-4-2/h3-4H,1-2,5-6H2
NHUPUAOSRCDYHP-UHFFFAOYSA-N
[C][=C][O][C][O][C][C][=Branch1][C][=O][C][=C]
C=COCOCC(=O)C=C
C7H10O3
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10
20
9
19
0
0
142.059998
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35.529999
0.238804
3
0
6
0.285714
7
0.431785
128.812912
0.000762
111.359398
0.002814
3.541716
GDB10_2.2M_Full
0train
InChI=1S/C7H9NO2/c1-2-5-3-6(9)7(4-8)10-5/h2-3,9H,1,4,8H2
ZCTWYUSVBZDEBT-UHFFFAOYSA-N
[N][C][C][=C][Branch1][C][O][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C]
NCC1=C(O)C=C(O1)C=C
c1ccoc1
C7H9NO2
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10
19
10
19
1
1
139.059998
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59.389999
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3
2
2
0.142857
6
0.468995
239.754181
0.000819
111.153633
0.002756
3.6579
GDB10_2.2M_Full
0train
InChI=1S/C7H11NO2/c1-5(2)7-6(3)10-8-4-9-7/h4,6-7H,1H2,2-3H3
GGOALVWPWXJVMY-UHFFFAOYSA-N
[C][C][O][N][=C][O][C][Ring1][=Branch1][C][Branch1][C][C][=C]
CC1ON=COC1C(C)=C
C1=NOCCO1
C7H11NO2
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10
21
10
21
1
0
141.080002
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3
0
1
0.571429
8
0.004929
164.989044
0.000684
138.820297
0.002691
5.038924
GDB10_2.2M_Full
0train
InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,7-8H2,1H3
IBVAXEZWXJUASA-UHFFFAOYSA-N
[C][C][C][=C][C][#C][C][C][C][=O]
CCC=CC#CCCC=O
C9H12O
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10
22
9
21
0
0
136.089996
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0.328968
1
0
3
0.444444
7
0.004679
157.302414
0.000604
71.849625
0.002715
3.543923
GDB10_2.2M_Full
0train
InChI=1S/C6H13N3O/c1-6(4-9-10)3-8-5-7-2/h4-6,10H,3H2,1-2H3,(H,7,8)
YJAUSIRJNSNPPM-UHFFFAOYSA-N
[C][N][=C][N][C][C][Branch1][C][C][C][=N][O]
CN=CNCC(C)C=NO
C6H13N3O
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10
23
9
22
0
0
143.110001
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56.98
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3
2
4
0.666667
8
0.374371
122.161339
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0.002764
4.863644
GDB10_2.2M_Full
0train
InChI=1S/C7H9NO2/c1-3-5-7(10)6(8-5)4(2)9/h3,5-6,8H,1H2,2H3
HRAKPIRCLNWISS-UHFFFAOYSA-N
[C][C][=Branch1][C][=O][C][N][C][Branch1][Ring1][C][=C][C][Ring1][=Branch1][=O]
CC(=O)C1NC(C=C)C1=O
O=C1CNC1
C7H9NO2
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10
19
10
19
1
0
139.059998
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3
1
2
0.428571
6
0.007418
197.782791
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0.002692
4.623841
GDB10_2.2M_Full
0train
InChI=1S/C8H12N2/c1-8-4-2-6-10(8)7-3-5-9/h2,4,8H,3,6-7H2,1H3
YFWCNVBRATUVRV-UHFFFAOYSA-N
[C][C][C][=C][C][N][Ring1][Branch1][C][C][C][#N]
CC1C=CCN1CCC#N
C1=CCNC1
C8H12N2
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10
22
10
22
1
0
136.100006
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2
0
2
0.625
7
0.457046
166.586624
0.000813
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0.002762
3.782271
GDB10_2.2M_Full
0train
InChI=1S/C5H9NO3S/c7-5-10(8,9)4-6-2-1-3-6/h5H,1-4H2
ITCNXPKZYSDHKB-UHFFFAOYSA-N
[O][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][N][C][C][C][Ring1][Ring2]
O=CS(=O)(=O)CN1CCC1
C1CNC1
C5H9NO3S
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10
19
10
19
1
0
163.029999
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4
0
3
0.8
7
0.00508
217.047562
0.000632
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0.002384
3.341711
GDB10_2.2M_Full
0train
InChI=1S/C9H15N/c1-3-8(10)9(4-2)6-5-7-9/h2,8H,3,5-7,10H2,1H3
ZSBQFBQILKDDSN-UHFFFAOYSA-N
[C][C][C][Branch1][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][#C]
CCC(N)C1(CCC1)C#C
C1CCC1
C9H15N
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10
25
10
25
1
0
137.119995
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26.02
0.573753
1
1
2
0.777778
5
0.010972
150.601425
0.000672
62.738594
0.002451
4.042022
GDB10_2.2M_Full
0train
InChI=1S/C12H27N5/c1-10(15)5-6(13)4-7-11(2,16)8(10)9(14)12(7,3)17/h6-9H,4-5,13-17H2,1-3H3
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[C][C][Branch1][C][N][C][Branch1][C][N][C][C][Branch1][C][C][Branch1][C][N][C][Ring1][=Branch2][C][C][Branch1][C][N][C][C][Ring1][#Branch2][Branch1][C][C][N]
CC1(N)C(N)C2C(C)(N)C1CC(N)CC2(C)N
C1CCC2CCC(C1)C2
C12H27N5
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17
44
18
45
2
0
241.229996
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130.100006
0.364779
5
5
0
1
6
2.047929
322.857666
0.001101
193.748611
0.006392
6.132033
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H8O3/c8-4-7-1-2-10-6(9)5(7)3-7/h4-5H,1-3H2
LDXFDFOAXMBKHL-UHFFFAOYSA-N
[O][=C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][Ring1][Branch2]
O=CC12CC1C(=O)OCC2
O=C1OCCC2CC12
C7H8O3
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10
18
11
19
2
0
140.050003
0.1385
43.369999
0.384045
3
0
1
0.714286
7
0.016317
199.027893
0.000664
117.774437
0.002792
4.401261
GDB10_2.2M_Full
0train
InChI=1S/C7H11NO2/c1-5-3-8-10-6(2)7(5)4-9/h3,6,9H,4H2,1-2H3
OJLOSOINEMILPH-UHFFFAOYSA-N
[C][C][O][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][O]
CC1ON=CC(C)=C1CO
C1=CCON=C1
C7H11NO2
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10
21
10
21
1
0
141.080002
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1
1
0.571429
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0.005145
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GDB10_2.2M_Full
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InChI=1S/C6H8O3/c1-6-3-9-4(6)2-8-5(6)7/h4H,2-3H2,1H3
YAQTWVCLRLPGGO-UHFFFAOYSA-N
[C][C][C][O][C][Ring1][Ring2][C][O][C][Ring1][#Branch1][=O]
CC12COC1COC2=O
O=C1OCC2OCC12
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9
17
10
18
2
0
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0
0
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0.011269
165.685913
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4.165518
GDB10_2.2M_Full
0train
InChI=1S/Au
PCHJSUWPFVWCPO-UHFFFAOYSA-N
[Au]
[Au]
Au
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1
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0
0
0
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7.438077
15456-07-2;33019-35-1;7440-57-5;59597-42-1
GOLD;15456-07-2;33019-35-1;7440-57-5;59597-42-1;636347_ALDRICH;310980_ALDRICH;aurum;326534_ALDRICH;265829_ALDRICH;08228_FLUKA;Gold standard for ICP;255734_ALDRICH;CHEBI:30030;207160_ALDRICH;Gold atomic absorption standard solution;G1527_SIGMA;G1402_SIGMA;326593_ALDRICH;373184_ALDRICH;Gold coated glass cover slip;326542_ALDRICH;G1652_SIGMA;349313_ALDRICH;326585_ALDRICH;Gold colloid;Aun;265772_ALDRICH;02681_FLUKA;Gold atomic spectroscopy standard concentrate 1.00 g Au;Gold(III) chloride solution;349305_ALDRICH;auride;643254_ALDRICH;265780_ALDRICH;Au(0);265799_ALDRICH;CHEBI:30050;gold(0);268461_ALDRICH;349291_ALDRICH;289779_ALDRICH;326518_ALDRICH;643270_ALDRICH;Gold coated mica;50755_FLUKA;Gold solution;auride(1-);349240_ALDRICH;326496_ALDRICH;265837_ALDRICH;50766_FLUKA;Gold standard for AAS;349259_ALDRICH;349267_ALDRICH;373168_ALDRICH;Au2;Gold, ion(2 );373176_ALDRICH;Au(-);265802_ALDRICH;349275_ALDRICH;349283_ALDRICH;AU;CHEBI:29287;79Au;Burnish gold;C.I. 77480;C.I. Pigment Metal 3;CI 77480;CI Pigment metal 3;Colloidal gold;EINECS 231-165-9;GOLD;Gold flake;Gold leaf;Gold powder;Gold, colloidal;Gold, elemental;Gold-197;HSDB 2125;Magnesium gold purple;Pigment metal 3;Shell Gold;326526_ALDRICH;265810_ALDRICH;AU3
GOLD
NIST_Full
0train
InChI=1S/C6H8OS/c1-4-3-6(7)8-5(4)2/h3,7H,1-2H3
UXIRIXHYUJMTKZ-UHFFFAOYSA-N
[C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][S][Ring1][#Branch1]
CC1=C(C)C=C(O)S1
c1ccsc1
C6H8OS
AAAAAIAACAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAACAAAAACAAEAAAAAAAAAAAAAAAACAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
8
16
8
16
1
1
128.029999
2.07054
20.23
0.566756
2
1
0
0.333333
5
0.005137
170.908646
0.000614
88.339851
0.001983
2.953785
4,5-dimethylthiophen-2-ol;4,5-dimethyl-2-thiophenol
4,5-dimethylthiophen-2-ol
GDB10_2.2M_Full
0train
InChI=1S/C7H8N2S/c1-9-3-2-6-7(9)5(8)4-10-6/h2-4H,8H2,1H3
FRGOSEHFIMDTRM-UHFFFAOYSA-N
[C][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][C][N][=C][S][Ring1][=Branch1]
CN1C=CC2=C1C(N)=CS2
c1cc2sccc2[nH]1
C7H8N2S
AAAAAAAAAAAAQAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAACAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAABAAACAAAAAAAAAAAAAAAAgAAAAAgAAAIAgAAAAAAACAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAQACAAAAAAAAAAAAAAAAgAAQAAAAAAIAAAIAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
18
11
19
2
2
152.039993
1.822
30.950001
0.613012
3
1
0
0.142857
7
0.008122
326.945465
0.000816
134.954376
0.002824
3.13381
GDB10_2.2M_Full
0train
InChI=1S/C4H6O/c1-2-3-4-5/h2-3,5H,1H3
WJXRVSCQEDPIIN-UHFFFAOYSA-N
[C][CH1+1][C][=C-1][O]
C[CH+]C=[C-]O
C4H6O
EAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACAAAAAAAIAAAAAAAAAAAAAAAAAAABAAAAEAAAAAAAAAABAAAAAAAAAAIAAAAAAAIAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5
11
4
10
0
0
70.040001
1.08548
20.23
0.36135
1
1
1
0.25
3
0.003243
30.62919
0.000547
34.679699
0.001157
7.476631
RAD-6
0train
InChI=1S/C7H12N2O/c10-4-7-6-3-8(7)1-5-2-9(5)6/h5-7,10H,1-4H2
ANXIGFGFSITKAW-UHFFFAOYSA-N
[O][C][C][C][C][N][Ring1][Ring2][C][C][C][N][Ring1][#Branch1][Ring1][Ring1]
OCC1C2CN1CC1CN21
C1C2CN1CC1CN21
C7H12N2O
IAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEIAAAAAAQAAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAoAAAAAAAAQAAAAAAAAAAAAQACAQAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
12
24
4
0
140.089996
-1.2707
26.48
0.459944
3
1
1
1
6
0.044932
172.989044
0.000822
164.58194
0.002967
5.434321
GDB10_2.2M_Full
0train
InChI=1S/C6H9N3O/c1-4-2-5(9-10)3-6(4)8-7/h10H,1-3,7H2
KDEPVZGOQZFLQU-UHFFFAOYSA-N
[N][N][=C][C][C][Branch1][=Branch1][C][C][Ring1][Branch1][=C][=N][O]
NN=C1CC(CC1=C)=NO
C=C1CC(=N)CC1=N
C6H9N3O
AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAgEAAAAAAAEAAAAAQAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAACAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAIAAAAAEIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAA==
10
19
10
19
1
0
139.070007
0.4813
70.970001
0.290895
4
2
0
0.333333
7
0.006705
217.032822
0.000658
121.56076
0.002683
4.366003
GDB10_2.2M_Full
0train
InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
HRPVXLWXLXDGHG-UHFFFAOYSA-N
[C][=C][C][=Branch1][C][=N][O]
C=CC(=N)O
C3H5NO
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAACAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5
10
4
9
0
0
71.040001
0.70767
44.080002
0.346709
1
2
1
0
##TITLE=2-Propenamide ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-1539 ##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=79-06-1 ##$NIST MASS SPEC NO=228445 ##MOLFORM=C3 H5 N O ##MW=71 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=12 ##LASTX=73 ##FIRSTY=40 ##MAXX=73 ##MINX=12 ##MAXY=9999 ##MINY=10 ##NPOINTS=39 ##PEAK TABLE=(XY..XY) 12,40 13,70 14,119 15,159 16,499 17,679 18,40 24,99 25,529 26,2749 27,9379 28,1839 29,239 30,1289 31,20 32,20 36,40 37,80 38,169 39,139 40,199 41,209 42,269 43,2719 44,9999 45,489 46,20 50,80 51,299 52,519 53,619 54,349 55,7269 56,249 57,10 70,409 71,9989 72,489 73,30 ##END=
3
0.003475
57.913403
0.000661
57.983707
0.001217
3.594483
79-06-1;9003-05-8
prop-2-enamide;Acrylamide;79-06-1;9003-05-8;Superfloc 84;Acrylic amide;Akrylamid;Ethylenecarboxamide;NSC7785;Propenamide;WLN: ZV1U1;Superfloc 900;Sursolan P 5;Taloflote;Acrylamide polymers;Acrylamide, polymer;Versicol W 11;NSC116574;A3553_SIGMA;2-Propenamide;Acrylamide;C01659;NSC116575;434930_ALDRICH;A9099_SIGMA;Polyacrylamide solution;4-02-00-01471 (Beilstein Handbook Reference);AI3-04119;Acrylagel;Acrylamide [UN2074] [Poison];Acrylamide solution;Acrylamide solution (50% or less);Acrylic acid amide;Akrylamid [Czech];Amid kyseliny akrylove [Czech];Amresco Acryl-40;BRN 0605349;CCRIS 7;EINECS 201-173-7;HSDB 191;NSC 7785;Optimum;Propeneamide;Propenoic acid amide;RCRA waste no. U007;RCRA waste number U007;UN2074;Vinyl amide;A5934_SIGMA;AIDS-018361;NSC116573;AIDS018361;01696_FLUKA;01697_FLUKA;2-Propeneamide;Acrylamide Monome;Amide propenoic acid;Ethylene Carboxamide;c0149;434949_ALDRICH;01698_FLUKA;A8887_SIGMA;PAA-25;NCGC00090736-02;CHEBI:28619;prop-2-enamide;23701_FLUKA;NCGC00090736-03;NCGC00090736-01;A4058_SIGMA;InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5;ZINC00901075;NSC118185;2-Propenamide, homopolymer;AP 273;Acrylamide homopolymer;Acrylamide polymer;Acrylamide, polymers;Aerofloc 3453;American Cyanamid KPAM;American Cyanamid P-250;Aminogen PA;Bio-Gel P 2;BioGel P-100;Cyanamer P 250;Cyanamer P 35;Cytame 5;Dow ET 597;Dow J 100;ET 597;Flokonit E;Flygtol GB;Gelamide 250;Himoloc OK 507;Himoloc SS 200;J 100;J 100 (polymer);K 4 (acrylic polymer);K-PAM;Magnafloc R 292;Nacolyte 673;P 250;P 250 (polymer);P 300;PAA 1 (homopolymer);PAA 70L;PAA-1;PAARK 123sh;PAM (polymer);PAM-50;POLYACRYLAMIDE;Pamid;Percol 720;Polyacrylamide resin;Polyhall 27;Polyhall 402;Polystolon;Polystoron;Porisutoron;Praestol 2800;Q 41F;Reten 420;Sanpoly A 520;Solvitose 433;Stipix AD;Stokopol D 2624;Sumirez A 17;Sumirez A 27;Sumitex A 1
prop-2-enamide
NIST_Full
0train
InChI=1S/C9H12O/c10-6-8-5-4-7-2-1-3-9(7)8/h1,3,8,10H,2,4-6H2
MVIMOVOIEASGGY-UHFFFAOYSA-N
[O][C][C][C][C][C][=C][Ring1][Branch1][C][=C][C][Ring1][Branch1]
OCC1CCC2=C1C=CC2
C1=CC2=C(C1)CCC2
C9H12O
AAAAAAAAAAgAAAEAAAAAAAAAAAABAAAAAAAAQABgAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAgAAAAAAAAAAAAAEAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
11
23
2
0
136.089996
1.6452
20.23
0.580728
1
1
1
0.555556
6
0.020933
200.773804
0.000854
80.264664
0.002761
4.020298
GDB10_2.2M_Full
0train
InChI=1S/C12H25N3O2/c1-9-6-17-4-3-10-11(5-13)14-7-12(10,16)8-15(9)2/h9-11,14,16H,3-8,13H2,1-2H3
WEGKPVVMVDVXSZ-UHFFFAOYSA-N
[C][C][C][O][C][C][C][C][Branch1][Ring1][C][N][N][C][C][Ring1][#Branch1][Branch1][C][O][C][N][Ring1][#C][C]
CC1COCCC2C(CN)NCC2(O)CN1C
C1COCCC2CNCC2CN1
C12H25N3O2
AAAAAAAAAAAAAAEAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAIAABAAAQAAACIAIAAAAAAAAAAAARAAAAAAAAEEAAAAAAAAQAEAAAAAAAAAEAIAAAAAAAAAAAAAAgAAAAECAAEAAAAAgAAAAAAgAAAIAEgAAAAAAAAQAAAACBAAIAAAAAAAAAAAAAAAAAAAAACAAIAAAAAABAAAAAAAAAAAAAAAAAEAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAACAABAAAAAAQAAA==
17
42
18
43
2
0
243.190002
-0.9952
70.75
0.551231
5
3
1
1
10
0.660159
264.135284
0.001074
218.65712
0.006889
5.081716
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C11H19N3O3/c1-6-13-9(16)4-11(5-15,14-6)7-2-3-8(12)10(7)17/h7-8,10,15,17H,2-5,12H2,1H3,(H,13,14,16)
MJVMJBATAUOWBF-UHFFFAOYSA-N
[C][C][=N][C][Branch1][Ring1][C][O][Branch1][=Branch2][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][C][C][Branch1][C][N][C][Ring1][=Branch1][O]
CC1=NC(CO)(CC(=O)N1)C1CCC(N)C1O
O=C1CC(C2CCCC2)N=CN1
C11H19N3O3
AAAAAAAAAAAAAAEAAAAAQAAAAAAIAAAAAAAAQAAAAAAAAAAAAAAABAAAgAAAAAAEAAAAAAAAAAAAAAAAAAAEAIAAAAIAAAQAAAAAAAAAAAAABAAEAAAAAAAAAAAAAAAAAAAAAICAAAAAAAAAAAAAAAAAAEAAEAAAQAAAAAAAAAgAAAAAEgABAAAAAAQAAAAAAAAIAAAAAAAAAAAABAIAgAAAAAAAIAAAAAAAABAAAAAgAAAAAAAAAACAAAAAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAEAAACAAAQAAgAAAAAAAAAAAAAAAAAAAAAAAA==
17
36
18
37
2
0
241.139999
-1.246
107.940002
0.484376
5
4
2
0.818182
10
0.372059
357.870819
0.001134
228.843338
0.006737
4.795443
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H18O/c1-9(2)5-3-4-7-10-8-6-9/h3-8H2,1-2H3
PEYLKQOFZHGCCJ-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch2]
CC1(C)CCCCOCC1
C1CCCOCCC1
C9H18O
AAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAEAAAEAAAAAAAAAAAAAQAAAAEgAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAACAAAAAAAAAAAAAEAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
28
10
28
1
0
142.139999
2.6032
9.23
0.504888
1
0
0
1
5
0.860692
86.90139
0.000803
76.339851
0.002583
2.318291
GDB10_2.2M_Full
0train
InChI=1S/C7H9NO2/c1-4-5-3-8-10-7(4)2-6(5)9/h3,5-7,9H,1-2H2
KNJJSFXRZNKCGZ-UHFFFAOYSA-N
[O][C][C][C][O][N][=C][C][Ring1][#Branch1][C][Ring1][=Branch1][=C]
OC1CC2ON=CC1C2=C
C=C1C2C=NOC1CC2
C7H9NO2
AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAGAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAEAAAAAAAAAAAQAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAQAAAAAQAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAgAAQAAAAAAAAAAABAAAAAAAAAAIAA==
10
19
11
20
2
0
139.059998
0.308
41.82
0.490533
3
1
0
0.571429
7
0.629558
199.782791
0.000834
139.235336
0.002867
5.832562
GDB10_2.2M_Full
0train
InChI=1S/C7H7NO2/c1-2-4-9-7-6(3-1)5-8-10-7/h2-5,7H,1H2
BSEABOJLOMQELU-UHFFFAOYSA-N
[C][C][=C][O][C][O][N][=C][C][Ring1][Branch1][=C][Ring1][#Branch2]
C1C=COC2ON=CC2=C1
C1=COC2ON=CC2=CC1
C7H7NO2
AAAAAAgAAAAAAAAAAAAAAAAIAAAAAAAAAAAgAAAAAAAAAAAAAAAAEAAAAAACAgAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAEAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAEAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAEAAAAABAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAgAAAAAAAAA==
10
17
11
18
2
0
137.050003
1.1889
30.82
0.501721
3
0
0
0.285714
9
0.005652
217.645996
0.000699
141.820297
0.002833
4.889593
GDB10_2.2M_Full
0train
InChI=1S/C6H11N3O/c1-7-10-5-6-3-4-8-9(6)2/h4,6H,1,3,5H2,2H3
MFMQIEXZLSHAIJ-UHFFFAOYSA-N
[C][N][N][=C][C][C][Ring1][Branch1][C][O][N][=C]
CN1N=CCC1CON=C
C1=NNCC1
C6H11N3O
CAAAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAAIAAAAAAIACAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAACAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAABgAAAAAAgAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAQAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAgAAAAAAAABAAAA==
10
21
10
21
1
0
141.089996
0.3085
37.189999
0.418692
4
0
3
0.666667
9
0.004281
145.92836
0.000643
147.869644
0.002854
4.72421
GDB10_2.2M_Full
0train
InChI=1S/C7H13N3/c1-6-4-3-5-9-10(6)7(2)8/h8-9H,1,3-5H2,2H3
UGGFXWQGPWAHJL-UHFFFAOYSA-N
[C][C][=Branch1][C][=N][N][N][C][C][C][C][Ring1][=Branch1][=C]
CC(=N)N1NCCCC1=C
C=C1CCCNN1
C7H13N3
AAAAAAgAAAAAAAQEAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAIQIAAAAgAAAAAAAQQAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAYABAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAA==
10
23
10
23
1
0
139.110001
1.09767
39.119999
0.38939
2
2
0
0.571429
7
0.005651
162.234161
0.000862
120.37291
0.002707
4.012013
GDB10_2.2M_Full
0train
InChI=1S/Hf.2O
CJNBYAVZURUTKZ-UHFFFAOYSA-N
[Hf].[OH0].[OH0]
[Hf].[O].[O]
HfO2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAA==
3
3
0
0
0
0
211.940002
-0.2401
57
0.49575
0
0
0
0
-1
0.003408
2.754888
0.000536
0
0.000622
7.953332
dioxohafnium;diketohafnium;202118_ALDRICH;51310_FLUKA;NSC158931;203394_ALDRICH;Hafnium oxide;Hafnium(IV) oxide
dioxohafnium
NIST_Full
0train
InChI=1S/C10H12Br2N4O/c1-4-5-6(9(13)15-3-2-14-4)7(11)8(12)16-10(5)17/h4,14H,2-3H2,1H3,(H2,13,15)(H,16,17)
BNIMGUKPKJFLML-UHFFFAOYSA-N
[C][C][N][C][C][N][C][=Branch1][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][Br][=N][C][Branch1][C][O][=C][Ring1][S][Ring1][=Branch2]
CC1NCCNC(=N)C2=C(Br)C(Br)=NC(O)=C12
N=C1NCCNCc2cnccc21
C10H12Br2N4O
AAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAIAQAAAAAAAgCAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAACAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAIAAgAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgACAAAAgIAAAAAAAQAAAAQAAAAAAAAAgAAAAAAAAAAAAQAACAAAAAAAAAAABAAAAAAAAQAAAAEAAAAAAAIAACAAAAAAAAAAAAEAACEAAABAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAgAAEAAAAAAAAAAAAABAAAAAAAAAAAAAAAA==
17
29
18
30
2
1
361.940002
1.89137
81.029999
0.53046
4
4
0
0.4
13
0.054533
477.863983
0.00114
254.416107
0.006887
4.388118
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H7NO3/c1-4-8-2-5-3-9-7-6(5)10-4/h3-4H,2H2,1H3
HKXFPLOIMDZWRY-UHFFFAOYSA-N
[C][C][O][C][C][=C][O][N][=C][Ring1][Branch1][O][Ring1][=Branch2]
CC1OCC2=CON=C2O1
c1onc2c1COCO2
C6H7NO3
AAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACIAAAAAAAEAAAAAAAAAAAAAQAAAAAAAQIQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAABAAAAAAEAAAACAAABAAAAAAABAAEAAAAAAAECAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAACAAAAAAAAAAAAEAAAAAAAAAAA==
10
17
11
18
2
1
141.039993
0.9296
44.490002
0.538712
4
0
0
0.5
8
0.007139
232.651733
0.000773
146.460892
0.002812
4.528814
GDB10_2.2M_Full
0train
InChI=1S/C5H6ClN3S/c6-3-1-2-10-4(3)9-5(7)8/h1-2H,(H4,7,8,9)
PWHUSXAKJAIIHB-UHFFFAOYSA-N
[N][C][=Branch1][C][=N][N][C][=C][Branch1][C][Cl][C][=C][S][Ring1][=Branch1]
NC(=N)NC1=C(Cl)C=CS1
c1ccsc1
C5H6ClN3S
AEAAAAAARAAAAAAAAAAAAAAQAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAIAAAAAAACAAAAAAAAACAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQAAAAAAAAAAgAAAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAACAAAAAAAAABAQAAAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
16
10
16
1
1
175
1.70687
61.900002
0.449616
2
3
1
0
8
0.005077
244.796036
0.000769
127.699913
0.002763
3.01371
GDB10_2.2M_Full
0train
InChI=1S/C4H5F3O2S/c1-2-3-10(8,9)4(5,6)7/h2-3H,1H3
HDIRCSFLBQCZLC-UHFFFAOYSA-N
[C][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F]
CC=CS(=O)(=O)C(F)(F)F
C4H5F3O2S
AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABAAAQABAAAAAACAAAAAAAAAAAAAAAAAQEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAA==
10
15
9
14
0
0
174
1.4546
34.139999
0.602554
2
0
1
0.5
7
0.269184
223.377487
0.000815
109.631088
0.002284
3.370871
NIST_Full
0train
InChI=1S/C8H10N2/c1-2-7-4-3-5-8(6-7)10-9/h2-4,6H,1,5,9H2
BEVYRVUMBKHYAS-UHFFFAOYSA-N
[N][N][=C][C][C][=C][C][Branch1][Ring1][C][=C][=C][Ring1][Branch2]
NN=C1CC=CC(C=C)=C1
N=C1C=CC=CC1
C8H10N2
AAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAhgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAACAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAEgAAAAAAAAAAAAAAAAAAAAAAAAABAACAAAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAIAAAA==
10
20
10
20
1
0
134.080002
1.3734
38.380001
0.42665
2
1
1
0.125
6
0.008024
221.412094
0.00068
91.629189
0.002778
4.280315
GDB10_2.2M_Full
0train
InChI=1S/C10H13N3O2S2/c1-2-12-9-13-10(15-6-5-14)16-7-3-4-8(11)17-9/h3-5,7H,2,6,11H2,1H3
HJCWLCFTKLDCNH-UHFFFAOYSA-N
[C][C][N][=C][S][C][Branch1][C][N][=C][C][=C][S][C][Branch1][Branch1][O][C][C][=O][=N][Ring1][=C]
CCN=C1SC(N)=CC=CSC(OCC=O)=N1
N=c1ncsccccs1
C10H13N3O2S2
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17
30
17
30
1
1
271.040009
1.4095
77.57
0.839866
7
1
4
0.3
12
0.013129
480.648315
0.00104
246.985809
0.006633
4.147868
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H14N2/c1-2-6-4-10-5-7(6)8(10)3-9/h2,7-8H,3-5,9H2,1H3
DGBZASOYCFZJPW-UHFFFAOYSA-N
[C][C][=C][C][N][C][C][Ring1][Branch1][C][Ring1][Ring2][C][N]
CC=C1CN2CC1C2CN
C=C1CN2CC1C2
C8H14N2
AAAAAgAAAAAAAAEAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAACAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAABAAAAAAAAIBAAAAAAAAAAAAAAAEAAAAAAAgAAAAECAAAAAAAAgAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAQAAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAA==
10
24
11
25
3
0
138.119995
0.2054
29.26
0.52461
2
1
1
0.75
7
0.01038
174.096405
0.00075
117.519791
0.002791
5.249545
GDB10_2.2M_Full
0train
InChI=1S/C11H14O/c1-8-5-4-6-9-7-11(2,3)12-10(8)9/h4-6H,7H2,1-3H3
OWRJMGJBGSBJHE-UHFFFAOYSA-N
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1]
Cc1cccc2c1OC(C)(C)C2
c1ccc2c(c1)CCO2
C11H14O
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12
26
13
27
2
1
162.100006
2.70852
9.23
0.569606
1
0
0
0.454545
9
0.285005
312.780182
0.001032
109.849625
0.003841
2.219349
30590-60-4
2,2,7-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-benzofuran;30590-60-4;Benzofuran, 2,3-dihydro-2,2,7-trimethyl-;Benzofuran, 2,3-dihydro-2,2,7-trimethyl-,;ZINC04289163
2,2,7-trimethyl-3H-1-benzofuran
NIST_Full
0train
InChI=1S/C6H9NO2/c1-3-4-6(2)9-7-5-8/h5-6H,1-2H3,(H,7,8)
UVJGJDDBRWODJY-UHFFFAOYSA-N
[C][C][#C][C][Branch1][C][C][O][N][C][=O]
CC#CC(C)ONC=O
C6H9NO2
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9
18
8
17
0
0
127.059998
0.0758
38.330002
0.330914
2
1
3
0.5
7
0.003747
142.872192
0.000658
113.140594
0.002333
4.658571
GDB10_2.2M_Full
0train
InChI=1S/C7H11NO2/c8-7(10)5-2-3-1-4(5)6(3)9/h3-6,9H,1-2H2,(H2,8,10)
SJSODXAHPDHKES-UHFFFAOYSA-N
[N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Ring1][Ring2][O]
NC(=O)C1CC2CC1C2O
C1CC2CC1C2
C7H11NO2
AAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAIAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAEIAAAAAAAAAACAAAAAAAAEABAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAIAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAIAAAAAAAAAAAAAAAAAAA==
10
21
11
22
3
0
141.080002
-0.5114
63.32
0.516208
2
2
1
0.857143
5
0.019946
180.444916
0.000745
118.758141
0.002841
4.723426
GDB10_2.2M_Full
0train
InChI=1S/C7H14N2/c1-7(2)4-3-5(7)6(8)9/h5H,3-4H2,1-2H3,(H3,8,9)
HDARKJZBPOQQAA-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=N]
CC1(C)CCC1C(N)=N
C1CCC1
C7H14N2
AAAAAAAAAAAAAAAAAAAAAQAQAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAQAAAAAAAAAAAgAAAAAEgAAAAAAAQAAAAAAAAQIACAAAAAAAAEAAAAABAAAAAAAIBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
23
9
23
1
0
126.120003
1.35857
49.869999
0.404225
1
2
1
0.857143
6
0.009983
137.851578
0.000732
64.042603
0.002203
3.7955
GDB10_2.2M_Full
0train
InChI=1S/C8H18N2/c1-4-5-6-7(9)8(2,3)10/h5-7H,4,9-10H2,1-3H3
CXQORUILXDVFLK-UHFFFAOYSA-N
[C][C][C][=C][C][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][N]
CCC=CC(N)C(C)(C)N
C8H18N2
AgAAAQAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAEAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACABAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAAAAAAAIAAAAAAAAgAAAAAAAgAAAAAAAAAAQAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAA==
10
28
9
27
0
0
142.149994
1.0172
52.040001
0.577892
2
2
3
0.75
5
0.005497
110.916222
0.000645
79.137337
0.002357
3.958257
GDB10_2.2M_Full
0train
InChI=1S/C8H15NO/c1-5-7(10)6-3-8(5,4-6)9-2/h5-7,9-10H,3-4H2,1-2H3
SZFPPGRSHGPSRA-UHFFFAOYSA-N
[C][N][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][Branch1][C][O][C][Ring1][#Branch1][C]
CNC12CC(C1)C(O)C2C
C1CC2CC1C2
C8H15NO
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAIAAAAAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAABAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAIAAAAAACAAAAAAAAAAAEAAAAAAAEAAAAAAAACAAAAAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAA==
10
25
11
26
3
0
141.119995
0.3652
32.259998
0.552544
2
2
1
1
6
0.020594
151.336578
0.000715
93.892227
0.002612
5.117998
GDB10_2.2M_Full
0train
InChI=1S/C13H23N3O/c1-4-16-10(3)13(15)9(2)8-11(16)12(13,17)6-5-7-14/h9-11,17H,4-6,8,15H2,1-3H3
MTSYQLBAPWTQQP-UHFFFAOYSA-N
[C][C][N][C][Branch1][C][C][C][Branch1][C][N][C][Branch1][C][C][C][C][Ring1][=Branch2][C][Ring1][#Branch1][Branch1][C][O][C][C][C][#N]
CCN1C(C)C2(N)C(C)CC1C2(O)CCC#N
C1CC2CC1CN2
C13H23N3O
AAAAAAQAAAAAAAEAAAAAAAAAAAAIAAAAAAAAIABAEAAAAAAAQAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABACIAAAIAAAAAgAAAAAAAAAECAAAAAAAAAAAAAAAgAAIAAEgAAgEIAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAQACAAAAAAAAABAAEBAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQCAA==
17
40
18
41
2
0
237.179993
0.85118
73.279999
0.763001
4
2
3
0.923077
10
1.360779
353.063965
0.001041
210.843338
0.006693
5.711819
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H8O2/c1-3-6-5-8(9)10-7(6)4-2/h2H,3,5H2,1H3
JOKBLIDYPWVABS-UHFFFAOYSA-N
[C][C][C][=C][Branch1][=Branch2][O][C][=Branch1][C][=O][C][Ring1][=Branch1][C][#C]
CCC1=C(OC(=O)C1)C#C
O=C1CC=CO1
C8H8O2
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABIAAIAABAEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAACEAAAAAAAEQAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAABAAAAAAAACAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAACAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAA==
10
18
10
18
1
0
136.050003
1.2306
26.299999
0.400043
2
0
1
0.375
8
0.004622
230.13237
0.000588
107.094734
0.002652
4.008644
GDB10_2.2M_Full
0train
InChI=1S/C7H10N2O/c10-7-6-5(4-9-6)2-1-3-8-7/h1,3,5-6,9H,2,4H2,(H,8,10)
OCQTWJIPYUESPB-UHFFFAOYSA-N
[O][=C][N][C][=C][C][C][C][N][C][Ring1][=Branch2][Ring1][Ring2]
O=C1NC=CCC2CNC12
O=C1NC=CCC2CNC12
C7H10N2O
AAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAJAAAgAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAgABACAAAAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAABEAgAAAAIAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAgAgAAAAAAAAAAAAAAAEAAAAAAAAAA==
10
20
11
21
2
0
138.080002
-0.392
41.130001
0.478303
2
2
0
0.571429
9
0.005575
197.782791
0.000726
141.859634
0.002837
4.336432
GDB10_2.2M_Full
0train
InChI=1S/C8H13NO/c9-7-2-1-6(5-7)8-3-4-10-8/h5,7-8H,1-4,9H2
CIRWFQCDUJHLPP-UHFFFAOYSA-N
[N][C][C][C][C][=Branch1][Ring2][=C][Ring1][Branch1][C][C][C][O][Ring1][Ring2]
NC1CCC(=C1)C1CCO1
C1=C(C2CCO2)CCC1
C8H13NO
AAAAAAAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAQEAAAEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAIAAAAAAAAJAAAAAAAAAAAAAAAAAAAAEAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAEAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAIAA==
10
23
11
24
2
0
139.100006
0.8228
35.25
0.545824
2
1
1
0.75
7
0.009435
160.640533
0.000689
111.17318
0.002871
4.076866
GDB10_2.2M_Full
0train
InChI=1S/C10H12/c1-4-8(2)10-7-5-6-9(10)3/h1,5-6,9-10H,2,7H2,3H3
XNZZPWFFJRWYIT-UHFFFAOYSA-N
[C][C][C][=C][C][C][Ring1][Branch1][C][=Branch1][C][=C][C][#C]
CC1C=CCC1C(=C)C#C
C1=CCCC1
C10H12
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10
22
10
22
1
0
132.089996
2.388
0
0.379369
0
0
1
0.4
6
0.345673
202.56842
0.000733
70.434586
0.002671
4.640627
GDB10_2.2M_Full
0train
InChI=1S/C7H9NO2/c9-7-1-3-8-6(7)2-4-10-5(6)7/h2,4-5,8-9H,1,3H2
KPXHFWZFIMGYMW-UHFFFAOYSA-N
[O][C][C][C][N][C][Ring1][Branch1][C][=C][O][C][Ring1][=Branch2][Ring1][Branch1]
OC12CCNC11C=COC21
C1=CC23NCCC2C3O1
C7H9NO2
AAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAAEAAAQAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAkAAAAAEAAAAAAAAAQAAAAABAQAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAIAABAQAAAAACAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAgAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
12
21
3
0
139.059998
-0.6243
41.490002
0.469507
3
2
0
0.714286
7
0.018006
227.645996
0.000757
157.817032
0.002836
5.995749
GDB10_2.2M_Full
0train
InChI=1S/C14H24N2/c1-3-6-13-8-4-7-12(2)14(15)11-16-10-5-9-13/h5,9,12-14,16H,4,7-8,10-11,15H2,1-2H3
ZNSTVQIIOOYFKV-UHFFFAOYSA-N
[C][C][#C][C][C][C][C][C][Branch1][C][C][C][Branch1][C][N][C][N][C][C][=C][Ring1][=N]
CC#CC1CCCC(C)C(N)CNCC=C1
C1=CCNCCCCCCC1
C14H24N2
AAAAAAAAAAAAAAAAAAABAAQAAAEAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAQAEAAAAAAAAQAAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAQAAAEAAAAAAAAAAAAAAAAgQAAAAggAACAAAAAQAAQAAAAAMAAAAAAAAAAAABAAAAAAAADAAIAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAAAQAAAAAAEAAAEAAAgAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
16
40
16
40
1
0
220.190002
1.919
38.049999
0.483339
2
2
0
0.714286
10
0.470284
272.195251
0.001069
137.29097
0.006448
5.123734
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C12H17N3O2/c1-3-12-8(2)6-9(11(12)14-7-15-12)17-10(16)4-5-13/h7-9,11H,3-4,6H2,1-2H3,(H,14,15)
ZGGXJRRNCBLXDJ-UHFFFAOYSA-N
[C][C][C][N][=C][N][C][Ring1][Branch1][C][Branch1][=Branch1][C][C][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][#N]
CCC12N=CNC1C(CC2C)OC(=O)CC#N
C1=NC2CCCC2N1
C12H17N3O2
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAEEgAEAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAIABAAABACAAACAAAAAAAAAAABAQIAAAAAAAIAAAAAAAAAIAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAIAAARAAAAAAAAAAAAAAAAAAAAAAAAAEAAQACAAAAAAgAAAAAAFAAAQAAAAAAAAAAAAAAEAAAAAAAAAQAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAhAAAAQAAAAAQAAAAAAAQAAA==
17
34
18
35
2
0
235.130005
1.00058
74.480003
0.740449
5
1
3
0.75
12
0.743068
387.702209
0.001135
220.353119
0.006876
5.151774
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H14O2/c1-9-5-2-8-3-6-10-7-4-8/h2,5,8H,3-4,6-7H2,1H3
KWJIPBIYEONJOL-UHFFFAOYSA-N
[C][O][C][=C][C][C][C][O][C][C][Ring1][=Branch1]
COC=CC1CCOCC1
C1CCOCC1
C8H14O2
AAAAAAAAAAAAAAAAAAAgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACAAAAAEAAADAAAAQAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAEAAAQAAAAAAAAgAAAAAQgAAAAAAAAAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAgAAAIAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
10
24
1
0
142.100006
1.5731
18.459999
0.54477
2
0
2
0.75
7
0.0053
103.825218
0.000645
72.189476
0.00252
3.058221
GDB10_2.2M_Full
0train
InChI=1S/C10H18N2O/c1-9(2,3)7(12-11)8(13)10(4,5)6/h1-6H3
ZDQDSQHLQXCQRB-UHFFFAOYSA-N
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][Ring1][=N+1][=N-1][C][Branch1][C][C][Branch1][C][C][C]
CC(C)(C)C(=O)C(=[N+]=[N-])C(C)(C)C
C10H18N2O
AAAAAAAAAAAABAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAgAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAIAAAAAAAAAAAAAAAAAAAAAAAABAACAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
13
31
12
30
0
0
182.139999
2.3185
53.470001
0.34857
1
0
1
0.8
7
0.028877
259.629791
0.00092
97.779564
0.003436
3.474046
51884-33-4
(E)-4-diazonio-2,2,5,5-tetramethylhex-3-en-3-olate;(Z)-4-diazonio-2,2,5,5-tetramethylhex-3-en-3-olate;(E)-4-diazonio-2,2,5,5-tetramethyl-hex-3-en-3-olate;(Z)-4-diazonio-2,2,5,5-tetramethyl-hex-3-en-3-olate;51884-33-4;3-Hexanone, 4-diazo-2,2,5,5-tetramethyl-
(E)-4-diazonio-2,2,5,5-tetramethylhex-3-en-3-olate;(Z)-4-diazonio-2,2,5,5-tetramethylhex-3-en-3-olate
NIST_Full
0train
InChI=1S/C6H9NO3/c8-5-3-1-2-4-10-6(5)7-9/h1,3,5,8-9H,2,4H2
VUGBLCMNOBVSOR-UHFFFAOYSA-N
[O][N][=C][O][C][C][C][=C][C][Ring1][#Branch1][O]
ON=C1OCCC=CC1O
N=C1CC=CCCO1
C6H9NO3
AAAAAAAAAAAAAAABAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABEgAAAAAAAAAAAAABAAAIAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAIAAAAAAgAAAAAIAAAAAAAAAAAEAAAAAAAEAAAEAAAAAAAAAAAAgAAAAAAAAACAAAAAAAAQAIAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAgAAAAAAAAAAAAAAAA==
10
19
10
19
1
0
143.059998
0.1115
62.049999
0.287235
4
2
0
0.5
7
0.005012
164.37587
0.000658
137.970673
0.002646
4.346863
GDB10_2.2M_Full
0train
InChI=1S/C13H22N2O/c1-9-5-4-6-11(9)14-10(2)7-13(16)12-8-15(12)3/h5,10-12,14H,4,6-8H2,1-3H3
QPMHTPKIVKCQSQ-UHFFFAOYSA-N
[C][C][Branch1][N][C][C][=Branch1][C][=O][C][C][N][Ring1][Ring1][C][N][C][C][C][C][=C][Ring1][Branch1][C]
CC(CC(=O)C1CN1C)NC1CCC=C1C
O=C(CCNC1C=CCC1)C1CN1
C13H22N2O
AgAAAAAAAgAAAAEAAAAAAAAAACAACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQEABAAAACAAAAAAAAAAAEAAAAAAABAAAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAAAAAAIAAAAAECAAAAAAAAAAAAAAAgAAAAABgAAAAAAAAAAAAAKAQAAAAAAAAAAAAAABAAAAAAEAAAAIAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAIAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAgAAAgAgAAAAAAAAAAAAAAECBAAAAA==
16
38
17
39
2
0
222.169998
1.3464
32.110001
0.562668
3
1
5
0.769231
10
0.175606
311.054443
0.000987
181.784454
0.00622
4.310058
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H12N2/c1-2-3-4-8-9-5-7-6-10(7)8/h2-3,7H,4-6H2,1H3
JHCCXHAJESRTFL-UHFFFAOYSA-N
[C][C][=C][C][C][=N][C][C][C][N][Ring1][=Branch1][Ring1][Ring1]
CC=CCC1=NCC2CN12
C1=NCC2CN12
C8H12N2
AAAAAAAAAAAAAAEAAUAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAABBAAAAAAAAIAAAAAIAACAAAAAAAEAAAAAICAAAAAECAAEAAAAAAAAAAAAgAAAAAAgAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
11
23
2
0
136.100006
1.0489
15.37
0.408925
2
0
2
0.625
8
0.006157
193.434265
0.000654
130.918533
0.002876
4.384017
GDB10_2.2M_Full
0train
InChI=1S/C7H10N2O/c1-7(8)3-2-5-4-9-10-6(5)7/h4H,2-3,8H2,1H3
IVUOUIJZVPBKDE-UHFFFAOYSA-N
[C][C][Branch1][C][N][C][C][C][=C][Ring1][=Branch1][O][N][=C][Ring1][Branch1]
CC1(N)CCC2=C1ON=C2
c1noc2c1CCC2
C7H10N2O
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10
20
11
21
2
1
138.080002
0.7947
52.049999
0.576389
3
1
0
0.571429
8
0.516669
251.863708
0.00085
120.915276
0.002773
4.107518
GDB10_2.2M_Full
0train
InChI=1S/C13H26N2O2/c1-5-15(4)12(3)7-6-10(2)13(12,8-9-14)11(16)17/h10H,5-9,14H2,1-4H3,(H,16,17)
SMQSMULNWLIJGP-UHFFFAOYSA-N
[C][C][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][Branch1][Ring2][C][C][N][C][Branch1][C][O][=O]
CCN(C)C1(C)CCC(C)C1(CCN)C(O)=O
C1CCCC1
C13H26N2O2
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAAACAAAAAEAQAAAAAAAgAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAwIAAAAAAAAAAAAAAAABAAAACAAIAAAAAAAEgAAAAAAAAAAAAAAAAAgEAAAAAAAAAAAAAAAAAABAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAgAAABAAAAAAAAAAQgAAAAAAAAAAAAAAAAAAQAAA==
17
43
17
43
1
0
242.199997
1.5465
66.559998
0.767309
3
2
5
0.923077
10
0.325482
295.144043
0.001101
167.179932
0.006332
4.395805
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H11NO2/c1-2-7-5(6(7)9)4(8)3-10-7/h2,4-6,9H,1,3,8H2
AODPGAZFQZPGCZ-UHFFFAOYSA-N
[N][C][C][O][C][Branch1][Ring1][C][=C][C][Branch1][C][O][C][Ring1][=Branch2][Ring1][=Branch1]
NC1COC2(C=C)C(O)C12
C1CC2CC2O1
C7H11NO2
AAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAQAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAgoAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAgAAAAAABAIAAAAAAAAAAAAAAABAABAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAABAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAACAAAAAAAACAAAAAAAAAAAA==
10
21
11
22
2
0
141.080002
-0.7406
55.48
0.472759
3
2
1
0.714286
6
0.012046
182.444916
0.000713
132.097992
0.002748
5.361028
GDB10_2.2M_Full
0train
InChI=1S/C8H12O2/c1-2-5-3-7(9)6-4-10-8(5)6/h5-6,8H,2-4H2,1H3
UOAMLAMXLORKKA-UHFFFAOYSA-N
[C][C][C][C][C][=Branch1][C][=O][C][C][O][C][Ring1][Branch2][Ring1][Ring2]
CCC1CC(=O)C2COC12
O=C1CCC2OCC12
C8H12O2
AAAAAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAIIQAAAAAAAAAQAAABAAAAAAAAAQAAAAAAAAAAACAAAAAABAAAAAAAAAAAAAAAAAAgIAEAAAABAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAgAAAAAAACAAAAAAAAAAAAAAAAAAAAA==
10
22
11
23
2
0
140.080002
1.0004
26.299999
0.542817
2
0
1
0.875
5
0.015083
162.640533
0.000687
114.529327
0.00285
4.108276
GDB10_2.2M_Full
0train
InChI=1S/C7H10N2/c1-6-4-5-7(8-2)9(6)3/h4-5H,1H2,2-3H3
ZFJAPNCZQGDEJO-UHFFFAOYSA-N
[C][N][=C][C][=C][C][=Branch1][C][=C][N][Ring1][=Branch1][C]
CN=C1C=CC(=C)N1C
C=C1C=CC(=N)N1
C7H10N2
BAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAIAAAAAAAAAAAAAAAAAAAAAAAAQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAgAAAAAAACAAAAAAAAAAAAgAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAAAAAAgAAAAABAABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAAAAAAAAAAAAAA==
9
19
9
19
1
0
122.080002
1.03
15.6
0.468256
1
0
0
0.285714
7
0.005419
189.092834
0.000625
108.823792
0.002282
4.270105
GDB10_2.2M_Full
0train
InChI=1S/C14H18O2/c1-2-10-3-5-14(13-9-16-13)6-4-11(8-14)12(15)7-10/h4,6-7,11,13H,2-3,5,8-9H2,1H3
CMSHFYHLSWUQJY-UHFFFAOYSA-N
[C][C][C][=C][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch2][Branch1][Branch1][C][=C][Ring1][#Branch1][C][C][O][Ring1][Ring1]
CCC1=CC(=O)C2CC(CC1)(C=C2)C1CO1
O=C1C=CCCC2(C3CO3)C=CC1C2
C14H18O2
AAAAAAAAAACAABEAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAABAAIAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAEAgAAAAAQAAAAAAAAIAAAIAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAKAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAgIAAAAAAIAAAAAABAAAAAAAAAAAAAAAAAAAAAAABAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQQAAAAAACAAAAAAAAAAAEAggAAAAAACAAAAAAgAAAAAAAAAAEAAA==
16
34
18
36
3
0
218.130005
2.647
29.6
0.526505
2
0
2
0.642857
9
1.041574
376.196594
0.001051
165.28421
0.006326
5.464446
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H6/c1-3-5-6-4-2/h5-6H,1-2H2
ROAKNVNVSBKPLL-UHFFFAOYSA-N
[C][=C][=C][C][=C][=C]
C=C=CC=C=C
C6H6
AAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6
12
5
11
0
0
78.050003
1.6686
0
0.330335
0
0
1
0
4
0.003736
92
0.000584
18.169926
0.001058
5.327119
29776-96-3
hexa-1,2,4,5-tetraene;29776-96-3;1,2,4,5-Hexatetraene
hexa-1,2,4,5-tetraene
RAD-6
0train
InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
XKGLSKVNOSHTAD-UHFFFAOYSA-N
[C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
CCCCC(=O)c1ccccc1
c1ccccc1
C11H14O
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAQAAgAAAAAAAAAAAAAAAAAEAAAAAAAAAQAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAIAgAAAAAAAAAAACAAAAAAAAAA==
12
26
12
26
1
1
162.100006
3.0595
17.07
0.621707
1
0
4
0.363636
##TITLE=1-Pentanone, 1-phenyl- ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=NIST Mass Spectrometry Data Center, 1994 ##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=1009-14-9 ##$NIST MASS SPEC NO=134076 ##MOLFORM=C11 H14 O ##MW=162 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=13 ##LASTX=163 ##FIRSTY=9 ##MAXX=163 ##MINX=13 ##MAXY=9999 ##MINY=7 ##NPOINTS=65 ##PEAK TABLE=(XY..XY) 13,9 14,24 15,240 16,7 26,350 27,1921 28,284 29,1363 30,31 31,12 37,55 39,1027 40,169 41,805 42,301 43,132 50,996 51,2629 52,245 53,133 54,55 55,367 56,40 57,136 58,12 61,18 62,67 63,135 64,46 65,195 66,29 69,10 74,255 75,217 77,6228 78,954 79,91 85,19 86,11 87,14 89,51 91,245 92,74 101,9 102,40 103,80 104,9 105,9999 106,761 107,54 115,84 116,18 117,17 120,4364 121,371 122,28 127,17 128,26 129,11 131,18 133,258 134,36 144,31 162,512 163,93 ##END=
8
0.014855
238.440842
0.000834
77.094734
0.003428
1.353048
1009-14-9
1-phenylpentan-1-one;1009-14-9;ST5406237;NSC 58959;1-Pentanone, 1-phenyl-;1-Phenyl-1-pentanone;Butyl phenyl ketone;NSC58959;Valerophenone;ZINC01589684;EINECS 213-767-3;AI3-09309;CHEBI:36812;pentanophenone;V659_ALDRICH;1-phenylpentan-1-one
1-phenylpentan-1-one
NIST_Full
0train
InChI=1S/C14H25NO2/c1-5-15-7-6-11-8-13(15,3)9-14(4)12(11)16-10(2)17-14/h10-12H,5-9H2,1-4H3
PRFAIHZUVLENQA-UHFFFAOYSA-N
[C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Ring1][N][Ring1][#Branch1]
CCN1CCC2CC1(C)CC1(C)OC(C)OC21
C1CC2CC(CC3OCOC23)N1
C14H25NO2
IAAAAAQAgAAAAAEAAAAEAAAAAAAAAAGAAAAAAAAAAEAAAAAAQAAAAAASAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAIAAAAAAAAAAAEAgAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAQAAgAAAAAEkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAACAAIABAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAACCAAEAAAAEAAAAAA==
17
42
19
44
3
0
239.190002
2.4008
21.700001
0.701128
3
0
1
1
11
6.23771
319.344086
0.001086
219.895477
0.006976
5.669871
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H13N3/c1-2-7-3-4-10(6-8)9-5-7/h3-4,6-9H,2,5H2,1H3
UNJRGWATSZLVQE-UHFFFAOYSA-N
[C][C][C][C][N][N][Branch1][Ring1][C][=N][C][=C][Ring1][Branch2]
CCC1CNN(C=N)C=C1
C1=CNNCC1
C7H13N3
AAAAAAAACAAAAAUAAIAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAEABAQAQAQAAAAAAAAAAAgAAAACAAAQAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgCAAAAAgAACAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAgBAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
23
10
23
1
0
139.110001
0.95357
39.119999
0.441444
2
2
2
0.571429
8
0.004575
141.786652
0.000652
109.977425
0.002764
5.170229
GDB10_2.2M_Full
0train
InChI=1S/C6H7N3O/c1-3-5-8-6(10)4(2)9(5)7/h1,10H,7H2,2H3
WFXSQWZZIIMBTD-UHFFFAOYSA-N
[C][C][=C][Branch1][C][O][N][=C][Branch1][Ring1][C][#C][N][Ring1][Branch2][N]
CC1=C(O)N=C(C#C)N1N
c1c[nH]cn1
C6H7N3O
AAAAAAAAAAYAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAgAAAAAAAAACACAAAAAAEAAAAAAAAAAEAAAIgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAgAAAAAAAAAAAAAAAEAAACAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
17
10
17
1
1
137.059998
-0.40778
64.07
0.377221
4
2
0
0.166667
8
0.004939
294.676941
0.000632
141.805878
0.002667
3.937453
GDB10_2.2M_Full
0train
InChI=1S/C8H16O2/c1-3-8-4-7(5-9-2)6-10-8/h7-8H,3-6H2,1-2H3
GQRZOEQWPCHBNA-UHFFFAOYSA-N
[C][C][C][C][C][Branch1][Ring2][C][O][C][C][O][Ring1][Branch2]
CCC1CC(COC)CO1
C1CCOC1
C8H16O2
AAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAEAAACAAAAAAAAAEAAAAAAAAAQAAAAAAgAAAAAAAAAAAEAAAAAAAAAAgAAgAAgAAAAAAgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAACAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAIAAAAAAAAAAAA==
10
26
10
26
1
0
144.119995
1.4479
18.459999
0.596523
2
0
3
1
5
0.009362
93.258385
0.000681
102.944359
0.002748
3.412958
GDB10_2.2M_Full
0train
InChI=1S/C9H12N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,12)
XUFXDODGXLVPNJ-UHFFFAOYSA-N
[C][C][N][=C][Branch1][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
CCN=C(O)Nc1ccccc1
c1ccccc1
C9H12N2O
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAQAAAACAAAAIAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAgAAEAAAAAAAAAAQAAAACAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAIAAAAAAABBAAAAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
12
24
12
24
1
1
164.089996
2.0324
44.619999
0.518574
1
2
2
0.222222
##TITLE=Urea, N-ethyl-N'-phenyl- ##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=621-04-5 ##$NIST MASS SPEC NO=6097 ##MOLFORM=C9 H12 N2 O ##MW=164 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=38 ##LASTX=165 ##FIRSTY=125 ##MAXX=165 ##MINX=38 ##MAXY=9999 ##MINY=50 ##NPOINTS=45 ##PEAK TABLE=(XY..XY) 38,125 39,500 40,375 41,700 42,500 43,2500 44,1250 50,125 51,475 52,125 55,250 56,200 57,125 63,250 64,375 65,450 66,75 67,125 68,75 69,200 70,75 71,100 72,9999 73,700 74,125 77,625 78,125 79,75 91,800 92,250 93,275 94,75 95,75 97,75 105,200 106,200 107,50 109,50 119,1875 120,250 121,75 161,125 163,200 164,3750 165,450 ##END=
9
0.343492
256.490875
0.000992
118.01001
0.003386
2.153413
621-04-5
3-ethyl-1-phenylurea;3-ethyl-1-phenyl-urea;621-04-5;BRN 2087534;NSC 46782;Urea, N-ethyl-N'-phenyl- (9CI);FR-1342;1-Ethyl-3-phenylurea;N-Phenyl-N'-ethylurea;NSC46782;Urea, 1-ethyl-3-phenyl-;Urea, N-ethyl-N'-phenyl-;ZINC00395091;SBB008390
3-ethyl-1-phenylurea
NIST_Full
0train
InChI=1S/C7H11N3/c8-7-3-5-1-2-6(10-5)4-9-7/h1-2,5-6,10H,3-4H2,(H2,8,9)
YPQNRMPGKCHRKR-UHFFFAOYSA-N
[N][=C][C][C][N][C][Branch1][Branch1][C][N][Ring1][#Branch1][C][=C][Ring1][#Branch1]
N=C1CC2NC(CN1)C=C2
N=C1CC2C=CC(CN1)N2
C7H11N3
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAIAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAACAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAEAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAACAAAAAQACAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAQAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
21
11
22
2
0
137.100006
-0.14643
47.91
0.406685
2
3
0
0.571429
6
0.009657
185.290237
0.000749
132.578674
0.002882
6.126683
GDB10_2.2M_Full
0train
InChI=1S/C11H19NO5/c1-7(14)4-11(17,10(15)16)5-8-2-3-9(6-13)12-8/h6-9,12,14,17H,2-5H2,1H3,(H,15,16)
XLMSBCCDOHHCRA-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=N][C][C][C][C][C][Branch1][Ring2][N][Ring1][Branch1][C][=O][C][Branch1][C][O][=O]
CC(O)CC(O)(CC1CCC(N1)C=O)C(O)=O
C1CCNC1
C11H19NO5
AgAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAABAAAAABAAAAAAEAAAAAAAAAAAIAAAAJAAAAAAAAAAAAAAkAAAAAAAAAAAAAQAAgAAAAAAgAAAAAAAAQAAAMAAAIQAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAACAAAAAQAQAACAAAAAAAAAAAAAAAAAAAAAAAAIgAAAAAAAAAAAAEAAAAAAAAAAAAAEBAgAAAAAAAAAAIAAAAAAAAAAA==
17
36
17
36
1
0
245.130005
-0.7174
106.860001
0.460169
5
4
6
0.818182
10
0.544076
293.586365
0.001118
196.006516
0.006665
4.727006
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C10H24N2/c1-9(2)7-12(11(5)6)8-10(3)4/h9-10H,7-8H2,1-6H3
YGIBVRYXHCPOIV-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C]
CC(C)CN(CC(C)C)N(C)C
C10H24N2
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACACAAAAAAAAAAAAAAAAAAAAgAAAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAACAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
12
36
11
35
0
0
172.190002
2.077
6.48
0.585817
2
0
5
1
7
0.254279
98.406204
0.00079
58.425049
0.002348
2.868165
60678-74-2
2,2-dimethyl-1,1-bis(2-methylpropyl)hydrazine;1,1-diisobutyl-2,2-dimethyl-hydrazine;1,1-diisobutyl-2,2-dimethylhydrazine;60678-74-2;Hydrazine, 1,1-di-isobutyl 2,2-dimethyl-
2,2-dimethyl-1,1-bis(2-methylpropyl)hydrazine
NIST_Full
0train
InChI=1S/C13H21NO3/c1-2-8-3-4-9(5-8)6-10(14-15)12-13-11(17-13)7-16-12/h8-9,11-13,15H,2-7H2,1H3
KEONLSQTRFFFGU-UHFFFAOYSA-N
[C][C][C][C][C][C][Branch1][P][C][C][=Branch1][Ring1][=N][O][C][O][C][C][O][C][Ring1][=Branch1][Ring1][Ring1][C][Ring1][#C]
CCC1CCC(CC(=NO)C2OCC3OC23)C1
N=C(CC1CCCC1)C1OCC2OC21
C13H21NO3
AAAAIAAAAAAAAAEIAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAAQAgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAEAAAAAAAQAAQAAQAAgAAAAAAgAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAABIAAAAAAAAAEAAAAAAAgAAAAFAAIAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAAA==
17
38
19
40
3
0
239.149994
2.1992
54.349998
0.353973
4
1
4
0.923077
10
4.851035
317.786438
0.001204
207.745102
0.007721
4.552302
GDB17_50M_Random_Sample_100k
0train