Datasets:
oxai4science
/
sagan-mc

Dataset card Data Studio Files Community
2
inchi
stringlengths
10
325
inchikey
stringlengths
27
27
selfies
stringlengths
3
848
smiles
stringlengths
1
320
smiles_scaffold
stringlengths
0
296
formula
stringlengths
0
18
fingerprint_morgan
stringlengths
344
344
num_atoms
int32
1
100
⌀
num_atoms_all
int32
1
302
⌀
num_bonds
int32
0
99
⌀
num_bonds_all
int32
0
301
⌀
num_rings
int32
0
12
num_aromatic_rings
int32
0
7
physchem_mol_weight
float32
1.01
1.66k
physchem_logp
float32
-27.34
39.3
physchem_tpsa
float32
0
416
physchem_qed
float32
0.03
0.95
physchem_h_acceptors
int32
0
21
physchem_h_donors
int32
0
13
physchem_rotatable_bonds
int32
0
97
physchem_fraction_csp3
float32
0
1
mass_spectrum_nist
stringlengths
0
3.51k
complex_ma_score
int32
-1
24
complex_ma_runtime
float32
0
795k
complex_bertz_score
float32
0
1.97k
complex_bertz_runtime
float32
0
0.02
complex_boettcher_score
float32
0
664
complex_boettcher_runtime
float32
0
0.2
synth_sa_score
float32
1
8.71
meta_cas_number
stringlengths
0
438
meta_names
stringlengths
0
6.97k
meta_iupac_name
stringlengths
0
304
meta_comment
stringclasses
18 values
meta_origin
stringclasses
42 values
meta_reference
stringclasses
21 values
split
class label
1 class
InChI=1S/C6H11N3O/c1-2-6-4(8-6)3-9(7)5(6)10/h4,8H,2-3,7H2,1H3
JFJSTFUXVCHCIZ-UHFFFAOYSA-N
[C][C][C][N][C][Ring1][Ring1][C][N][Branch1][C][N][C][Ring1][#Branch1][=O]
CCC12NC1CN(N)C2=O
O=C1NCC2NC12
C6H11N3O
AAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAIAAAQAAQAAABAAAAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAAAAAAAAAAAIAAAAAIAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAEAAAEgAAAAAAAAQAAAAAAAgIAAAAAAAAAAAAACAAAAAAAAAAAAAAgAAAABAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAA==
10
21
11
22
2
0
141.089996
-1.1771
68.269997
0.274299
3
2
1
0.833333
6
0.012009
189.431946
0.000683
147.730682
0.002753
4.768991
GDB10_2.2M_Full
0train
InChI=1S/C5H6N4O/c6-2-5-1-3(5)8-9-4(10)7-5/h3,8H,1H2,(H2,7,9,10)
NRZACBIXLHLFOS-UHFFFAOYSA-N
[O][=C][N][N][C][C][C][Ring1][Ring1][Branch1][Ring2][N][Ring1][#Branch1][C][#N]
O=C1NNC2CC2(N1)C#N
O=C1NNC2CC2N1
C5H6N4O
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10
16
11
17
2
0
138.050003
-1.16152
76.949997
0.394808
3
3
0
0.6
8
0.00644
242.522736
0.000766
166.696472
0.002871
5.248097
GDB10_2.2M_Full
0train
InChI=1S/C7H10O3/c1-7-5-3-8-2-4(9-5)6(7)10-7/h4-6H,2-3H2,1H3
REUSSSCRZIYRFK-UHFFFAOYSA-N
[C][C][O][C][Ring1][Ring1][C][C][O][C][C][Ring1][Branch2][O][Ring1][=Branch1]
CC12OC1C1COCC2O1
C1OCC2OC1C1OC21
C7H10O3
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAACAAAIAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAABAAAAAAAAgAAAAAEkAAAAAAAAAAABAAAACAAAAAAAAAAAAAAAAABAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACgAAgAAAAAAAAAAAAAAAAA==
10
20
12
22
3
0
142.059998
-0.0585
30.99
0.443907
3
0
0
1
4
0.039975
179.690033
0.000748
165.548874
0.002869
5.383107
GDB10_2.2M_Full
0train
InChI=1S/C8H13NO/c1-3-5-6-7(4-2)8(9)10/h4-7H,2-3H2,1H3,(H2,9,10)
MZTOYFBNFNMGEW-UHFFFAOYSA-N
[C][C][C][=C][C][Branch1][Ring1][C][=C][C][Branch1][C][N][=O]
CCC=CC(C=C)C(N)=O
C8H13NO
AgAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAAAAgAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAgAAAAAAAAAAQAAAAAAIAAAAABAAAAAAAAAAAAAAAAAAAAABAhBAAAAAAAAAAAAAAEAABAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQgAAAAAAAAAAAAAAAAAAAAAA==
10
23
9
22
0
0
139.100006
1.2401
43.09
0.584904
1
1
4
0.375
6
0.005576
149.336578
0.000656
91.078445
0.002642
4.006166
GDB10_2.2M_Full
0train
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3-4H,1H2,2H3,(H,6,7)
GQWNPIKWYPQUPI-UHFFFAOYSA-N
[C][=C][C][Branch1][C][C][C][=Branch1][C][=O][O]
C=CC(C)C(=O)O
C5H8O2
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAQAAAAAAAAAAAgAAABAAAAAAAAAAAAAAAAAA==
7
15
6
14
0
0
100.050003
0.8931
37.299999
0.523115
1
1
2
0.4
5
0.247617
86.08094
0.000858
51.264664
0.001686
3.438858
53774-20-2
2-methylbut-3-enoic acid;53774-20-2;2-Vinylpropionic acid;CH2=CHCH(CH3)COOH
2-methylbut-3-enoic acid
NIST_Full
0train
InChI=1S/C12H24N4O/c1-5-6(2)16-4-7-8(5)10(17)12(3,15)9(7)11(13)14/h5-10,16-17H,4,15H2,1-3H3,(H3,13,14)
VUTLORWALXHHRN-UHFFFAOYSA-N
[C][C][N][C][C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][N][C][Ring1][Branch2][C][Branch1][C][N][=N][C][Ring1][#C][C]
CC1NCC2C(C(O)C(C)(N)C2C(N)=N)C1C
C1CC2CCNCC2C1
C12H24N4O
AAAAAAAAAQAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAgAAAAAAAAAAAAAAACIAEAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAQQAAAAAIAAIAAAAAAAAAAAAAAIABAAAAiCAAAAAAAAAABAAAAgAAABAAAAAAAAAAAAIAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAACAA==
17
41
18
42
2
0
240.199997
-0.50933
108.150002
0.314084
4
5
1
0.916667
9
0.897209
330.467316
0.001099
186.428299
0.00663
5.361758
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H12N2O/c1-7(2)5-3-6(5)9(4-8)10-7/h4-6,8H,3H2,1-2H3
JNHLELGLUSCAHM-UHFFFAOYSA-N
[C][C][Branch1][C][C][O][N][Branch1][Ring1][C][=N][C][C][C][Ring1][=Branch2][Ring1][Ring1]
CC1(C)ON(C=N)C2CC12
C1ONC2CC12
C7H12N2O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAQAAAAAAACAAAAAAAEAAABAACAAAIAAAAAIAAAAAAQAAAAAAAAAAAAAAAAAAECAAAAAAAAAAABAAAgAAAAAEgAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAAQAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAgAAAA==
10
22
11
23
2
0
140.089996
1.00777
36.32
0.435578
2
1
1
0.857143
8
0.008733
178.444916
0.000716
141.920166
0.002547
5.249186
GDB10_2.2M_Full
0train
InChI=1S/C7H8O3/c8-5-3-7(10)1-4(2-7)6(5)9/h4,10H,1-3H2
JNAMSGZUAFWGDH-UHFFFAOYSA-N
[O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring1][=Branch2]
OC12CC(C1)C(=O)C(=O)C2
O=C1CC2CC(C2)C1=O
C7H8O3
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAABAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABIAQgAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAEAAAAAABAAAAAAgAAAAAEAAAAAAAAAAAAAAABAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAA==
10
18
11
19
3
0
140.050003
-0.3306
54.369999
0.468562
3
1
0
0.714286
6
0.023391
212.891113
0.00079
110.679703
0.002629
4.223453
GDB10_2.2M_Full
0train
InChI=1S/C9H15N/c1-3-7-4-8-5-9(10-8)6(7)2/h3,6-10H,1,4-5H2,2H3
ANRNVEUUHHECPF-UHFFFAOYSA-N
[C][C][C][C][C][Branch1][#Branch1][C][C][Ring1][=Branch1][C][=C][N][Ring1][Branch2]
CC1C2CC(CC1C=C)N2
C1CC2CC(C1)N2
C9H15N
AAABAAAAAAAAAAAAAAAAAEAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAABAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAAgCAAAAAAAQAAAAAAAAQAAAAAAAAAEAAgAAAAAAQACAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
25
11
26
3
0
137.119995
1.5589
12.03
0.540721
1
1
1
0.777778
6
0.015411
146.807251
0.000771
101.986961
0.002857
5.484298
GDB10_2.2M_Full
0train
InChI=1S/C6H12N2O2/c1-4(6(10)7-3)8-5(2)9/h4H,1-3H3,(H,7,10)(H,8,9)
VHCVPWSUVMHJLL-UHFFFAOYSA-N
[C][N][=C][Branch1][C][O][C][Branch1][C][C][N][=C][Branch1][C][C][O]
CN=C(O)C(C)N=C(C)O
C6H12N2O2
AgAACAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAACAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAACAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAQAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
9
21
0
0
144.089996
0.9376
65.18
0.447081
2
2
2
0.666667
##TITLE=N-Acetyl-dl-alanine methylamide ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-IW-1964 ##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=34276-27-2 ##$NIST MASS SPEC NO=240696 ##MOLFORM=C6 H12 N2 O2 ##MW=144 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=14 ##LASTX=144 ##FIRSTY=30 ##MAXX=144 ##MINX=14 ##MAXY=9999 ##MINY=10 ##NPOINTS=45 ##PEAK TABLE=(XY..XY) 14,30 15,579 16,10 26,30 27,159 28,639 29,90 30,1389 31,60 32,189 39,20 40,40 41,119 42,839 43,2539 44,9999 45,559 46,20 53,10 54,20 55,139 56,179 57,80 58,1099 59,239 60,90 68,40 69,90 70,60 71,20 72,1579 73,70 83,10 84,40 85,80 86,4329 87,8079 88,399 89,20 101,80 113,10 114,40 126,30 129,40 144,40 ##END=
5
0.005637
159.130753
0.000696
143.104752
0.002683
4.306172
34276-27-2;19701-83-8
2-acetamido-N-methylpropanamide;2-acetamido-N-methyl-propanamide;2-acetamido-N-methyl-propionamide;34276-27-2;19701-83-8;N-Acetyl-L-alanine-N'-methyl amide;2-(Acetylamino)-N-methylpropanamide (DL);2-(Acetylamino)-N-methylpropanamide;N-Acetyl-L-alanine N'-methylamide;N-Acetyl-L-alanine methylamide;N-Acetyl-N'-methylalaninamide;N-Acetylalanine methylamide;NSC186894;Propanamide, 2-(acetylamino)-N-methyl-, (S)-;Propionamide, 2-acetamido-N-methyl-, L-;N-Acetyl-dl-alanine methylamide
2-acetamido-N-methylpropanamide
NIST_Full
0train
InChI=1S/C8H13N/c1-6-3-4-8(2)5-7(8)9-6/h3-4,6-7,9H,5H2,1-2H3
UVKWFBKEZQHQQM-UHFFFAOYSA-N
[C][C][N][C][C][C][Ring1][Ring1][Branch1][C][C][C][=C][Ring1][Branch2]
CC1NC2CC2(C)C=C1
C1=CC2CC2NC1
C8H13N
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAgAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAAAAgAAAAAEgAAiAAAAAQAAAAAAAAQAAAAAAAAAAAAAAgABCAAACAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
22
10
23
2
0
123.099998
1.3129
12.03
0.478834
1
1
0
0.75
6
0.009743
161.950577
0.000652
92.64711
0.002471
5.111624
GDB10_2.2M_Full
0train
InChI=1S/C8H9NO/c1-8-4-7(8)10-3-2-6(8)5-9/h2-3,6-7H,4H2,1H3
UINQXEDLDZFXEZ-UHFFFAOYSA-N
[C][C][C][C][Ring1][Ring1][O][C][=C][C][Ring1][#Branch1][C][#N]
CC12CC1OC=CC2C#N
C1=COC2CC2C1
C8H9NO
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAAAAAAAAAAAAQABAAAAAAAAAAAIAABAAAAAAAAAAAAAAAEAhAAAAAQAAAAAAAAAAABAAAAAAAAAAAAgAAAAAAAACEAAAAAAAAAAAAAAAAgAAAAAEgAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACBAAAAIAAAAAAAAAAAAABAIAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
11
20
2
0
135.070007
1.44868
33.02
0.503278
2
0
0
0.625
8
0.011178
227.902313
0.00083
111.92807
0.002824
4.992012
GDB10_2.2M_Full
0train
InChI=1S/C8H14O2/c1-3-5-6-8(9)10-7-4-2/h5-6H,3-4,7H2,1-2H3
KGUBSOCXRUPVMO-UHFFFAOYSA-N
[C][C][C][O][C][=Branch1][C][=O][C][=C][C][C]
CCCOC(=O)C=CCC
C8H14O2
ACAAgAAAAAAAAAEAAAAAAAAACACAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAAAAAAAAAAAAABIAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgACAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAEAAAAAAA==
10
24
9
23
0
0
142.100006
1.9058
26.299999
0.442409
2
0
4
0.625
7
0.004274
116.426003
0.000639
87.849625
0.002689
2.283536
GDB10_2.2M_Full
0train
InChI=1S/C5H7N3OS/c1-2-8(3-6)5(10)7-4-9/h2-4,6H,1H2,(H,7,9,10)
QDYKHMDFVMIKFD-UHFFFAOYSA-N
[C][=C][N][Branch1][Ring1][C][=N][C][=Branch1][C][=S][N][C][=O]
C=CN(C=N)C(=S)NC=O
C5H7N3OS
AAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAgAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAACAAAEABAAAAABAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAACAAAAAAAAAAAAAAAEAAAQAAAAAAAAAAAAACAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAIAQAAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
17
9
16
0
0
157.029999
0.06987
56.189999
0.263657
3
2
3
0
8
0.003953
169.731873
0.000694
147.242081
0.002724
4.698986
GDB10_2.2M_Full
0train
InChI=1S/C3H7FO/c1-5-3-2-4/h2-3H2,1H3
FQVSGUBAZSXHFZ-UHFFFAOYSA-N
[C][O][C][C][F]
COCCF
C3H7FO
ACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAgAAAgAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAA==
5
12
4
11
0
0
78.050003
0.6023
9.23
0.469686
1
0
2
1
3
0.247113
14.364528
0.000747
47.954559
0.001333
2.707632
627-43-0
1-fluoro-2-methoxyethane;1-fluoro-2-methoxy-ethane;627-43-0;BRN 1731027;ETHER, 2-FLUOROETHYL METHYL;2-Fluoroethyl methyl ether;4-01-00-01367 (Beilstein Handbook Reference)
1-fluoro-2-methoxyethane
NIST_Full
0train
InChI=1S/C5H9N3O2/c9-3-1-6-5-8-7-2-4-10/h3-5,7H,1-2H2,(H,6,8)
LUWLJGPNOBZKFR-UHFFFAOYSA-N
[O][=C][C][N][C][=N][N][C][C][=O]
O=CCNC=NNCC=O
C5H9N3O2
AAAAAAAAAAAACIEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAgIAAIAAAAAAAAAQAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAIAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAgAA==
10
19
9
18
0
0
143.070007
-1.4933
70.559998
0.156089
4
2
6
0.4
6
0.465581
124.06147
0.000822
123.562386
0.002778
4.42837
GDB10_2.2M_Full
0train
InChI=1S/C10H13N3O4/c1-8-6(11-16)4-7(12-17)10(8)9(8,15)2-3-13(10)5-14/h5,15-17H,2-4H2,1H3
ADXSZPDXZMUAIC-UHFFFAOYSA-N
[C][C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][Ring1][=N][O][C][Ring1][#Branch1][N][Branch1][=Branch2][C][C][C][Ring1][O][Ring1][Branch1][O][C][=O][=N][O]
CC12C(CC(=NO)C11N(CCC21O)C=O)=NO
N=C1CC(=N)C23NCCC2C13
C10H13N3O4
AAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABgAAAAEAgAAAABAAAAAABAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAAIIACAAAAAAAAAAAAAAAAAECAAAAQAAAAAAAQAAAAAAAAEgAAAAAAAAAAAAACBAQAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAEAAAAAAAAAACIAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAA==
17
30
19
32
3
0
239.089996
-0.5976
105.720001
0.322582
6
3
1
0.7
11
2.380185
476.171478
0.001105
268.513519
0.006761
5.847471
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H8N2/c1-3-4-7(2,5-8)6-9/h3-4H,1-2H3
WQGQEJGTICZOMM-UHFFFAOYSA-N
[C][C][=C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][#N]
CC=CC(C)(C#N)C#N
C7H8N2
AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAABAAAABAAAAAAAAAAAACAAAAQAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
17
8
16
0
0
120.07
1.61596
47.580002
0.493406
2
0
1
0.428571
5
0.004685
175.942139
0.000603
54.153629
0.001808
4.157163
GDB10_2.2M_Full
0train
InChI=1S/C6H9NO3/c8-6(7-9)5-3-1-2-4-10-5/h1-2,5,9H,3-4H2,(H,7,8)
BGLFNBAKPXZAFX-UHFFFAOYSA-N
[O][N][C][=Branch1][C][=O][C][C][C][=C][C][O][Ring1][=Branch1]
ONC(=O)C1CC=CCO1
C1=CCOCC1
C6H9NO3
AAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAABAAAAAAAAABAEAAAACAAAAAAAAAAAAAAAAAIQAAAAAAAAAAEAAAAAIAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAhAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
10
19
10
19
1
0
143.059998
-0.1631
58.560001
0.304344
3
2
1
0.5
7
0.005204
164.37587
0.000662
137.970673
0.002807
3.786148
GDB10_2.2M_Full
0train
InChI=1S/C7H12N2O/c1-4-7(8)9-6(2)5-10-3/h1,6H,5H2,2-3H3,(H2,8,9)
KUTLNWSQWCXFQX-UHFFFAOYSA-N
[C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=N][C][#C]
COCC(C)NC(=N)C#C
C7H12N2O
AiAAAAAAAAAAAAEAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAABACAAAAAAAAAAAAAAAAAAIAIAAAAAgAAAAAAAAAACAAAAAAgAEAAAAAgAAAAAAAAQgAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAA==
10
22
9
21
0
0
140.089996
0.22137
45.110001
0.334463
2
2
3
0.571429
7
0.005018
148.175323
0.00081
109.366158
0.002718
3.937154
GDB10_2.2M_Full
0train
InChI=1S/C11H18N2O2S/c1-11(2)4-3-5-12-9-6-10(7-9)13-16(14,15)8-11/h9-10,12-13H,5-8H2,1-2H3
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[C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][Ring1][Ring2][N][C][C][#C][Ring1][#C]
CC1(C)CS(=O)(=O)NC2CC(C2)NCC#C1
O=S1(=O)CCC#CCNC2CC(C2)N1
C11H18N2O2S
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16
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17
35
3
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242.110001
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58.200001
0.591045
3
2
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0.818182
12
0.19433
424.636261
0.001095
191.108002
0.005572
5.986405
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H11NO/c1-5-3-6(2)8(4-9)7(5)10-8/h3,7H,2,4,9H2,1H3
KXATVVBKVXIDRB-UHFFFAOYSA-N
[C][C][=C][C][=Branch1][C][=C][C][Branch1][Ring1][C][N][O][C][Ring1][=Branch2][Ring1][Branch1]
CC1=CC(=C)C2(CN)OC12
C=C1C=CC2OC12
C8H11NO
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10
21
11
22
2
0
137.080002
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0.53731
2
1
1
0.5
6
0.490178
231.412094
0.000845
112.663406
0.00276
4.927324
GDB10_2.2M_Full
0train
InChI=1S/C7H10N2O/c1-5-2-7(10)9-4-8-3-6(5)9/h4-6H,2-3H2,1H3
JMPDEXPUCSGFOA-UHFFFAOYSA-N
[C][C][C][C][=Branch1][C][=O][N][C][=N][C][C][Ring1][=Branch2][Ring1][Branch1]
CC1CC(=O)N2C=NCC12
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C7H10N2O
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10
20
11
21
2
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138.080002
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0.472461
2
0
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0.714286
7
0.007788
199.782791
0.000826
148.843338
0.002835
4.530288
GDB10_2.2M_Full
0train
InChI=1S/C12H24O5/c1-4-9(14)8(2)5-12(16)7-17-11(3,6-13)10(12)15/h8-10,13-16H,4-7H2,1-3H3
HEIQLKZBAJYDRI-UHFFFAOYSA-N
[C][C][C][Branch1][C][O][C][Branch1][C][C][C][C][Branch1][C][O][C][O][C][Branch1][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch2][O]
CCC(O)C(C)CC1(O)COC(C)(CO)C1O
C1CCOC1
C12H24O5
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17
41
17
41
1
0
248.160004
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90.150002
0.534105
5
4
5
1
8
0.668338
259.280548
0.001068
194.793991
0.006698
4.833857
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H11NO2/c1-5-2-3-9-7-6(5)4-8/h5,8H,2-4H2,1H3
KHSZMELCHVVJDH-UHFFFAOYSA-N
[C][C][C][C][O][N][=C][Ring1][=Branch1][C][O]
CC1CCON=C1CO
C1=NOCCC1
C6H11NO2
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9
20
9
20
1
0
129.080002
0.3911
41.82
0.556146
3
1
1
0.833333
6
0.00506
122.226265
0.000661
116.875931
0.002353
4.234883
GDB10_2.2M_Full
0train
InChI=1S/C9H9N5O/c1-2-7-3-10-4-8-12-6-14-9(15-8)13-5-11-7/h3-6H,2H2,1H3
WTHHXWLZHJCWFI-UHFFFAOYSA-N
[C][C][C][=C][N][=C][C][=N][C][=N][C][Branch1][Ring2][O][Ring1][=Branch1][=N][C][=N][Ring1][=N]
CCC1=CN=CC2=NC=NC(O2)=NC=N1
C1=CN=CC2=NC=NC(=NC=N1)O2
C9H9N5O
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15
24
16
25
2
0
203.080002
1.1635
71.029999
0.629936
6
0
1
0.222222
9
0.05273
427.783661
0.001028
253.837067
0.005712
5.979586
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C12H26N2O3/c1-3-12(2)9-15-8-10(7-14)16-11(17-12)5-4-6-13/h10-11H,3-9,13-14H2,1-2H3
AVPPZMXLBPNGIZ-UHFFFAOYSA-N
[C][C][C][Branch1][C][C][C][O][C][C][Branch1][Ring1][C][N][O][C][Branch1][Branch1][C][C][C][N][O][Ring1][#C]
CCC1(C)COCC(CN)OC(CCCN)O1
C1COCOCCO1
C12H26N2O3
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17
43
17
43
1
0
246.190002
0.6108
79.730003
0.742748
5
2
5
1
9
0.149198
215.927429
0.000996
197.326813
0.006544
4.271569
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H15N/c1-8-4-2-3-5-10-6-9(8)7-10/h9H,1-7H2
ADNQTSHZHXCTIG-UHFFFAOYSA-N
[C][=C][C][C][C][C][N][C][C][Ring1][Branch2][C][Ring1][Ring2]
C=C1CCCCN2CC1C2
C=C1CCCCN2CC1C2
C9H15N
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10
25
11
26
3
0
137.119995
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0.458875
1
0
0
0.777778
6
0.01066
144.807251
0.00071
79.797485
0.002745
3.624295
GDB10_2.2M_Full
0train
InChI=1S/C11H19N3O3/c1-3-5-9(6-8(4-2)11(15)16)12-10-7-17-14-13-10/h7-9,12H,3-6H2,1-2H3,(H,15,16)
CSVBHOZEXLXYAF-UHFFFAOYSA-N
[C][C][C][C][Branch1][N][C][C][Branch1][Ring1][C][C][C][Branch1][C][O][=O][N][C][=C][O][N][=N][Ring1][Branch1]
CCCC(CC(CC)C(O)=O)NC1=CON=N1
c1conn1
C11H19N3O3
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17
36
17
36
1
1
241.139999
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88.25
0.7246
5
2
8
0.727273
13
0.028673
326.712463
0.001021
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3.961273
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H10N4/c1-9-4-5-10(3-2-7)6(9)8/h8H,3-5H2,1H3
BBEZPZFWANGKSV-UHFFFAOYSA-N
[C][N][C][C][N][Branch1][Ring2][C][C][#N][C][Ring1][Branch2][=N]
CN1CCN(CC#N)C1=N
N=C1NCCN1
C6H10N4
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10
20
10
20
1
0
138.089996
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2
1
1
0.666667
6
0.007226
180.677063
0.00065
141.340332
0.002662
3.418998
GDB10_2.2M_Full
0train
InChI=1S/C9H9N7O/c1-4-6(10)7-13-14-9(11)15(7)2-5-8(17)12-3-16(4)5/h2-3H,10H2,1H3,(H2,11,14)
AZVBNNKAOAABHJ-UHFFFAOYSA-N
[C][C][=C][Branch1][C][N][C][=N][N][C][=Branch1][C][=N][N][Ring1][=Branch1][C][=C][N][Ring1][N][C][=N][C][Ring1][Branch1][=O]
CC1=C(N)C2=NNC(=N)N2C=C2N1C=NC2=O
N=c1[nH]nc2ccn3cnc(=O)c-3cn12
C9H9N7O
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17
26
19
28
3
1
231.089996
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7
3
0
0.111111
12
0.584015
808.479065
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3.940507
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H11N3O/c6-5(7)8-4-1-3(4)2-9/h3-4,9H,1-2H2,(H4,6,7,8)
WYJYAZXALPNYIR-UHFFFAOYSA-N
[N][C][=Branch1][C][=N][N][C][C][C][Ring1][Ring1][C][O]
NC(=N)NC1CC1CO
C1CC1
C5H11N3O
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9
20
9
20
1
0
129.089996
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82.129997
0.280511
2
4
2
0.8
7
0.004992
125.371513
0.000715
96.01001
0.002408
4.012913
GDB10_2.2M_Full
0train
InChI=1S/C11H19N3O/c1-3-11(2,15)10-7-14-5-4-8(12)9(6-14)13-10/h1,8-10,13,15H,4-7,12H2,2H3
NVOYDIDZFTUDNU-UHFFFAOYSA-N
[C][C][Branch1][C][O][Branch1][Ring1][C][#C][C][C][N][C][C][C][Branch1][C][N][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][#Branch2]
CC(O)(C#C)C1CN2CCC(N)C(C2)N1
C1CC2CN(C1)CCN2
C11H19N3O
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15
34
16
35
2
0
209.149994
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61.52
0.471998
4
3
1
0.818182
9
0.215077
284.047852
0.001027
198.65712
0.005493
5.835089
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C10H11BrN2O4/c1-4(15)7(16)6-8(17)5(2-3-14)9(11)13-10(6)12/h3-4,15H,2H2,1H3,(H3,12,13,17)
ZKILFXVEYPBTPP-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][Ring2][C][C][=O][=C][Branch1][C][Br][N][=C][Ring1][O][N]
CC(O)C(=O)C1=C(O)C(CC=O)=C(Br)N=C1N
c1ccncc1
C10H11BrN2O4
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17
28
17
28
1
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301.98999
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0.422297
6
3
4
0.3
13
0.03877
473.863983
0.001151
224.075607
0.006578
3.823748
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H4O/c1-2-6-5-3-4-5/h1,3-5H
PAMANKMUNKNGRJ-UHFFFAOYSA-N
[C][#C][O][C][C][=C][Ring1][Ring1]
C#COC1C=C1
C1=CC1
C5H4O
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6
10
6
10
1
0
80.029999
0.5321
9.23
0.329569
1
0
1
0.2
5
0.0039
101.597076
0.000654
55.434589
0.001295
4.561799
RAD-6
0train
InChI=1S/C7H9N3/c1-3-5-7(6-8)10-9-4-2/h1,4,7,10H,5H2,2H3
RBEKQILOJHZOSA-UHFFFAOYSA-N
[C][C][=N][N][C][Branch1][Ring2][C][C][#C][C][#N]
CC=NNC(CC#C)C#N
C7H9N3
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10
19
9
18
0
0
135.080002
0.49718
48.18
0.347721
3
1
3
0.428571
8
0.003787
182.008347
0.000631
108.163643
0.00275
4.718542
GDB10_2.2M_Full
0train
InChI=1S/C11H25N3O2S/c1-9(2)7-14-17(15,16)11(3,12)6-10-4-5-13-8-10/h9-10,13-14H,4-8,12H2,1-3H3
KKDARPQMODNMAS-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][N][C][C][C][C][N][C][Ring1][Branch1]
CC(C)CNS(=O)(=O)C(C)(N)CC1CCNC1
C1CCNC1
C11H25N3O2S
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17
42
17
42
1
0
263.170013
0.2363
84.220001
0.640607
4
3
6
1
11
0.212501
332.625702
0.001082
224.996979
0.005987
3.871582
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C12H18N4/c1-12(5-16-12)10-6(2-13)7-3-14-11-9(7)8(10)4-15-11/h6-7,9,16H,2-5,13H2,1H3,(H,14,15)
GJKWQSKPEOKGIW-UHFFFAOYSA-N
[C][C][Branch1][Branch1][C][N][Ring1][Ring1][C][=C][C][N][=C][N][C][C][Branch1][=Branch1][C][Ring1][=Branch2][C][N][C][Ring1][O][Ring1][Branch2]
CC1(CN1)C1=C2CN=C3NCC(C1CN)C23
C1N=C2NCC3CC(C4CN4)=C1C23
C12H18N4
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16
34
19
37
4
0
218.149994
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0.431264
4
3
2
0.75
8
1.757344
418.734711
0.001126
189.111511
0.006372
5.508091
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H10O2/c1-2-7-3-4-10-6-8(7)5-9/h2,5-6H,3-4H2,1H3
OAULEMAQDJLMNE-UHFFFAOYSA-N
[C][C][=C][C][C][O][C][=C][Ring1][=Branch1][C][=O]
CC=C1CCOC=C1C=O
C=C1C=COCC1
C8H10O2
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10
20
10
20
1
0
138.070007
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26.299999
0.512277
2
0
1
0.375
8
0.006557
189.434265
0.00065
101.359398
0.002821
3.927649
GDB10_2.2M_Full
0train
InChI=1S/C8H13NO/c1-3-4-2-5(4)6-7(9)8(3,6)10/h3-7,10H,2,9H2,1H3
RJJCXKYKKMZXBC-UHFFFAOYSA-N
[C][C][C][C][C][Ring1][Ring1][C][C][Branch1][C][N][C][Ring1][Branch2][Ring1][Ring2][O]
CC1C2CC2C2C(N)C12O
C1C2CC2C2CC12
C8H13NO
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10
23
12
25
3
0
139.100006
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46.25
0.494425
2
2
0
1
6
0.065684
199.434265
0.000699
114.343109
0.002792
5.095502
GDB10_2.2M_Full
0train
InChI=1S/C8H17NO/c1-3-7-4-8(7,6-10)5-9-2/h7,9-10H,3-6H2,1-2H3
NGAQAKHCEAFXTE-UHFFFAOYSA-N
[C][C][C][C][C][Ring1][Ring1][Branch1][Ring1][C][O][C][N][C]
CCC1CC1(CO)CNC
C1CC1
C8H17NO
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10
27
10
27
1
0
143.130005
0.6144
32.259998
0.604222
2
2
4
1
7
0.009217
115.825218
0.00061
87.212524
0.00262
4.099827
GDB10_2.2M_Full
0train
InChI=1S/C8H12N2/c1-3-5-6(7(5)9)4-2-8(3,4)10/h4-7H,1-2,9-10H2
YAPZWYRFPQPYFN-UHFFFAOYSA-N
[N][C][C][C][C][C][Ring1][Ring1][Branch1][C][N][C][=Branch1][C][=C][C][Ring1][=Branch2][Ring1][Branch2]
NC1C2C3CC3(N)C(=C)C12
C=C1C2CC2C2CC12
C8H12N2
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10
22
12
24
3
0
136.100006
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52.040001
0.454824
2
2
0
0.75
6
0.05148
235.412094
0.000764
104.892227
0.00289
5.588684
GDB10_2.2M_Full
0train
InChI=1S/C7H12O2/c1-3-4-7(5-8)6-9-2/h1,7-8H,4-6H2,2H3
PQNBOXGETMPJFC-UHFFFAOYSA-N
[C][O][C][C][Branch1][Ring1][C][O][C][C][#C]
COCC(CO)CC#C
C7H12O2
AiAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAACAAAAAABAAAAAAAAAAAAQAAAAAAAABACAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAACAIAAAAAAEAAAAAgAAAAAAAAAgAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAA==
9
21
8
20
0
0
128.080002
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2
1
4
0.714286
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0.003984
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GDB10_2.2M_Full
0train
InChI=1S/C8H13NO/c1-5-4-9-8(5)2-6-7(3-8)10-6/h5-7,9H,2-4H2,1H3
KITDEMNSZLFEPH-UHFFFAOYSA-N
[C][C][C][N][C][Ring1][Ring2][C][C][O][C][Ring1][Ring1][C][Ring1][=Branch1]
CC1CNC11CC2OC2C1
C1CC2(CC3OC3C2)N1
C8H13NO
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10
23
12
25
3
0
139.100006
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24.559999
0.494901
2
1
0
1
7
0.025082
170.096405
0.000801
96.722298
0.002583
5.404485
GDB10_2.2M_Full
0train
InChI=1S/C13H22N4/c1-10-3-4-12-13(10,8-15-9-17-12)5-6-16-11(2)7-14/h9-12,16H,3-6,8H2,1-2H3,(H,15,17)
JGCJUXVSTLOWTL-UHFFFAOYSA-N
[C][C][Branch2][Ring1][C][N][C][C][C][C][N][=C][N][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][C][C][#N]
CC(NCCC12CN=CNC1CCC2C)C#N
C1=NCC2CCCC2N1
C13H22N4
AgAAAAAAAAAAAAEAAAAAgAAAAAAQAAAAAAAAAABAAAAAAQAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAAAAAAAAAAAAAIBAAIgAAAAAAAAAAAAEBACAAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAkgAAAAEgAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAACAAIAAAAAAAAgABAAAAAAAAAAAAAAAgAAAAAAAAAAAAAQAAAIAAAAAAAgAAAAAIAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgIAAAAAAAAAQAAAAAQAAAAAIAQAAA==
17
39
18
40
2
0
234.179993
1.29458
60.209999
0.77041
4
2
4
0.846154
9
0.538801
332.801392
0.001168
196.131058
0.007651
5.0986
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H14O2/c1-4-10-6-7(2)5-8(3)9/h4,6,8-9H,1,5H2,2-3H3
ROGTYALZMSDNOD-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][C][Branch1][C][C][=C][O][C][=C]
CC(O)CC(C)=COC=C
C8H14O2
AgAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAACAAAAIAAAAAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAAAA==
10
24
9
23
0
0
142.100006
1.8212
29.459999
0.606554
2
1
4
0.5
6
0.345078
125.219284
0.000766
94.699249
0.002641
4.298016
GDB10_2.2M_Full
0train
InChI=1S/C11H15N3O2/c1-3-14-5-7-9(10(14)15)16-8(12-2)4-11(7)6-13-11/h5,9,13H,3-4,6H2,1-2H3
CCKLGVMJYMOFNG-UHFFFAOYSA-N
[C][C][N][C][=C][C][Branch1][#C][O][C][Branch1][=Branch2][C][C][Ring1][=Branch1][C][N][Ring1][Ring1][=N][C][C][Ring1][=N][=O]
CCN1C=C2C(OC(CC22CN2)=NC)C1=O
N=C1CC2(CN2)C2=CNC(=O)C2O1
C11H15N3O2
IAAAAAQAAAAAAAEAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAAAAQAAABAAAAAAAAAAAAAAAAIAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAgBAMAAAAAAAACIAAAQAAAAKAAAAAAAAAAQAAAIAAAAAAAAECAkAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAACABAAAAAABAAAAAAAAAAAAAgAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAIIAAAAAgAAAAAAAAAAAAAAAAAAABAAAAAAAA==
16
31
18
33
3
0
221.119995
-0.1084
63.84
0.628387
4
1
1
0.636364
12
0.129754
409.452728
0.001
261.716003
0.006222
5.465445
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H7N3S/c1-7-8-5-2-4-3-10-9-6(4)5/h3,5,8H,1-2H2
VXAZSPFFSCNWHF-UHFFFAOYSA-N
[C][=N][N][C][C][C][=C][S][N][=C][Ring1][#Branch1][Ring1][Branch1]
C=NNC1CC2=CSN=C12
c1snc2c1CC2
C6H7N3S
AAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAABAAAAAAAAAEAIAAAAAAAAEAAAAAAAAAAAAAAAAAAQAAAAAACIAAAEAAAAAACAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAggAAQAAAAAAAAAAABAAgAAAAAAAAAAAAAAAAABAABAAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAEAAAAAAA==
10
17
11
18
2
1
153.039993
0.9455
37.279999
0.506984
4
1
2
0.333333
9
0.005596
255.250534
0.000674
132.696472
0.002889
4.978031
GDB10_2.2M_Full
0train
InChI=1S/C9H8N2O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
PZUHHXFIMAEXGO-UHFFFAOYSA-N
[C][C][=C][N][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][Ring1][O][=O]
Cc1cn([O-])c2ccccc2[n+]1=O
O=[n+]1cc[nH]c2ccccc21
C9H8N2O2
AAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAABAAAgAAIAAAAAAIAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAQgAACAAAAAAAAAAAAAAgAAAAEAAAAAAAAAABAAAACAAAAAACAAAAAAACAAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAEAABAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
13
21
14
22
2
2
176.059998
1.21012
50.959999
0.566291
3
0
0
0.111111
8
0.04089
516.493896
0.000998
198.438324
0.00441
3.47514
NIST_Full
0train
InChI=1S/C8H14O2/c1-6-7(9-4)8(2,3)10-5/h1,7H,2-5H3
MUDVWJRWHDSZQH-UHFFFAOYSA-N
[C][O][C][Branch1][Ring1][C][#C][C][Branch1][C][C][Branch1][C][C][O][C]
COC(C#C)C(C)(C)OC
C8H14O2
AgAAAAAAAAAAAAAAAAAEAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAACAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAABAACAAAAAAAAEAAAAAAAQAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
9
23
0
0
142.100006
1.0596
18.459999
0.54845
2
0
3
0.75
5
0.00573
132.683243
0.000612
95.774437
0.002321
4.172163
GDB10_2.2M_Full
0train
InChI=1S/C8H13NO/c1-5-6(4-9)2-7-3-8(5)10-7/h2,5,7-8H,3-4,9H2,1H3
GCDRGPQJHFAKTF-UHFFFAOYSA-N
[C][C][C][C][C][Branch1][Ring2][O][Ring1][Ring2][C][=C][Ring1][#Branch1][C][N]
CC1C2CC(O2)C=C1CN
C1=CC2CC(C1)O2
C8H13NO
AAAAAAAAAAAAQAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAQEAAAEAAAAAgAAAAAAgAAAAAAgAAAAAAAAAEAAAAAAAIAQAAAAAAAAAAAAAAAAAQACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIABAAAAAAAgAAAAAAAgAAAAAAAAAAAAAAAAAAAA==
10
23
11
24
3
0
139.100006
0.6787
35.25
0.542049
2
1
1
0.75
7
0.01018
170.096405
0.000779
111.92807
0.002928
5.430689
GDB10_2.2M_Full
0train
InChI=1S/C12H18N2O/c1-12-4-7(10-5-14(10)12)8(6-15)11-9(12)2-3-13-11/h2,7-8,10-11,13,15H,3-6H2,1H3
CLVPCEVJOGWOIJ-UHFFFAOYSA-N
[C][C][C][C][Branch1][Branch2][C][C][N][Ring1][=Branch1][Ring1][Ring1][C][Branch1][Ring1][C][O][C][N][C][C][=C][Ring1][=C][Ring1][Branch1]
CC12CC(C3CN13)C(CO)C1NCC=C21
C1=C2C(CC3CC2N2CC32)NC1
C12H18N2O
AAAAAAAAAAAAAAEAABAAAAAAAAAAAAAAAAACQACAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgABBAAAAAABIAAAAACAAQIAAAAAAAAAAAAIAAAAAAECAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAUIAAAAAAAAAAAAAAAAgAgAAAAAAAAgAAAAAAAAEAAAAGAQA==
15
33
18
36
4
0
206.139999
-0.0305
35.27
0.466982
3
2
1
0.833333
9
1.580554
353.531281
0.001089
201.598236
0.005755
6.199889
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)10(18)12(20)4(6)1-5-7(15)3-9(17)11(19)13(5)21/h2-3,20-21H,1H2
SPFVBVIRMDLUJI-UHFFFAOYSA-N
[O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][O]
Oc1c(Cl)c(Cl)cc(Cl)c1Cc1c(Cl)cc(Cl)c(Cl)c1O
c1ccc(Cc2ccccc2)cc1
C13H6Cl6O2
AAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAwAAAAAAAAAAAACAAAAAAgACAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAEABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAEAA==
21
27
22
28
2
2
403.850006
6.609
40.459999
0.550693
2
2
2
0.076923
##TITLE=Phenol, 2,2'-methylenebis(3,5,6-trichloro- ##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=19386-45-9 ##$NIST MASS SPEC NO=153100 ##MOLFORM=C13 H6 Cl6 O2 ##MW=404 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=41 ##LASTX=412 ##FIRSTY=306 ##MAXX=412 ##MINX=41 ##MAXY=9999 ##MINY=4 ##NPOINTS=317 ##PEAK TABLE=(XY..XY) 41,306 42,74 43,346 44,464 45,110 47,91 48,499 49,489 50,447 51,396 53,646 54,286 55,1204 56,238 57,392 58,37 60,317 61,802 62,682 63,485 64,51 65,68 66,456 67,1159 68,630 69,213 70,157 71,290 72,862 73,1594 74,1416 75,1044 76,120 77,130 78,110 79,147 80,306 81,408 82,201 83,392 84,742 85,1754 86,1395 87,825 88,107 89,178 90,580 91,572 92,207 93,84 94,58 95,151 96,458 97,1337 98,661 99,881 100,422 101,130 102,553 103,1756 104,1101 105,410 106,128 107,578 108,414 109,1996 110,746 111,945 112,163 113,230 114,37 115,20 116,120 117,638 118,829 119,443 120,1028 121,1470 122,572 123,433 124,178 125,105 126,346 127,333 128,184 129,35 130,33 131,364 132,599 133,563 134,665 135,1561 136,1092 137,796 138,248 139,172 140,80 141,80 142,49 143,205 144,300 145,1434 146,873 147,974 148,557 149,1457 150,989 151,369 152,385 153,460 154,288 155,91 156,62 157,207 158,101 159,219 160,306 161,128 162,609 163,128 164,306 165,45 166,572 167,903 168,582 169,387 170,170 171,796 172,335 173,690 174,298 175,661 176,234 177,321 178,56 179,78 180,713 181,435 182,812 183,338 184,456 185,387 186,267 187,95 188,26 189,14 190,33 191,43 192,56 193,82 194,39 195,91 196,9999 197,742 198,9690 199,649 200,3069 201,329 202,539 203,344 204,296 205,454 206,379 207,897 208,5360 209,6708 210,5354 211,6361 212,2177 213,2042 214,308 215,261 216,33 217,134 218,236 219,99 220,197 221,64 222,68 223,56 224,47 225,49 226,18 227,31 228,49 229,45 230,22 231,18 233,66 234,112 235,296 236,468 237,151 238,225 239,64 240,101 241,424 242,93 243,408 244,118 245,199 246,39 247,47 248,8 249,54 250,4 251,45 252,122 253,72 254,240 255,76 256,163 258,8 259,24 263,76 264,91 265,89 266,68 267,49 268,95 269,205 270,617 271,279 272,634 273,178 274,242 275,138 276,35 277,82 279,78 280,12 281,91 282,14 283,124 284,39 285,45 287,31 288,91 289,35 290,130 291,16 292,51 297,45 298,130 299,686 300,259 301,711 302,124 303,261 304,176 305,176 306,300 307,143 308,165 309,60 310,33 311,16 315,41 316,37 317,174 318,84 319,161 320,47 321,107 322,43 323,10 326,4 327,28 332,49 333,561 334,230 335,723 336,284 337,412 338,103 339,99 340,35 341,12 343,20 346,12 350,18 351,201 352,51 353,308 354,112 355,225 356,151 358,24 367,84 368,95 369,472 370,344 371,728 372,348 373,460 374,230 375,153 376,70 381,10 382,41 385,80 386,64 387,84 388,134 389,68 390,70 391,26 392,33 404,1760 405,225 406,3523 407,435 408,2704 409,366 410,1142 411,155 412,313 ##END=
8
4.820696
668.077026
0.001221
140.183975
0.00611
2.862696
19386-45-9
2,3,5-trichloro-6-[(3,4,6-trichloro-2-hydroxyphenyl)methyl]phenol;2,3,5-trichloro-6-[(3,4,6-trichloro-2-hydroxy-phenyl)methyl]phenol;2,3,5-trichloro-6-(3,4,6-trichloro-2-hydroxy-benzyl)phenol;19386-45-9;Phenol, 2,2'-methylenebis(3,5,6-trichloro-
2,3,5-trichloro-6-[(3,4,6-trichloro-2-hydroxyphenyl)methyl]phenol
NIST_Full
0train
InChI=1S/C15H27NO/c1-10(2)15-8-6-5-7-12-13(15)14(4,9-16-12)17-11(15)3/h10-13,16H,5-9H2,1-4H3
VNVUFLCMLYYKOJ-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][C][C][C][C][C][N][C][C][Branch1][C][C][Branch1][=Branch1][O][C][Ring1][N][C][C][Ring1][=C][Ring1][=Branch2]
CC(C)C12CCCCC3NCC(C)(OC1C)C23
C1CCC2NCC3OCC(C1)C23
C15H27NO
AgAAAAACAQAAAAAAAABgAAAAQAAAAAEAAAAAACAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAACgAIAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAIAAACAAAAAAAAIAAAAAAAAAAAAAAAAABAAAAEAAAAAAAAAAAAAAAAgYCAABEkAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAABAAAACAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
44
19
46
3
0
237.210007
2.9682
21.26
0.756819
2
1
1
1
9
18.192144
314.043671
0.001057
174.57193
0.006391
4.912086
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C12H27N5/c1-11(3-5-13)4-6-16-7-8-17-10-12(2,15)9-14/h11,16-17H,3-8,10,13,15H2,1-2H3
WYSVHWNDVWVPFZ-UHFFFAOYSA-N
[C][C][Branch1][Ring2][C][C][N][C][C][N][C][C][N][C][C][Branch1][C][C][Branch1][C][N][C][#N]
CC(CCN)CCNCCNCC(C)(N)C#N
C12H27N5
AgAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAIAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAgAAAAgAAIDAAAAAAAAAAIAAgAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAwAgAAAABAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
44
16
43
0
0
241.229996
-0.21842
99.889999
0.396318
5
4
10
0.916667
9
0.096803
221.426102
0.000964
178.431808
0.006853
3.72557
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H12O/c1-2-6-5-10-9-4-8(9)7(6)3-1/h8-9H,1-5H2
LJDSLKIYSPTDJM-UHFFFAOYSA-N
[C][C][O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][Ring1][=Branch2]
C1C2OCC3=C(CCC3)C12
C1CC2=C(C1)C1CC1OC2
C9H12O
IAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAIAAAEAAAAAAAAACAAAAAAAAAAAAAQAAAAAAAAAAAAAEAAAEEAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgACAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
12
24
3
0
136.089996
1.8856
9.23
0.461928
1
0
0
0.777778
6
0.022342
204.773804
0.000745
102.604515
0.002911
4.239586
GDB10_2.2M_Full
0train
InChI=1S/C15H10/c1-2-4-11-6-13-8-15-9-14(15)7-12(13)5-10(11)3-1/h1-8H,9H2
IWKUATYDCVYMIP-UHFFFAOYSA-N
[C][=C][C][=C][C][=C][C][=C][C][=Branch1][N][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C][C][Ring1][Branch2]
c1ccc2cc3cc4c(cc3cc2c1)C4
c1ccc2cc3cc4c(cc3cc2c1)C4
C15H10
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAAAAAAACAAAAAABAAAAAAAAAAAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAgAAAAgAAAAAAACAAAAAAAACAAAAAAAAAAA==
15
25
18
28
4
3
190.080002
3.8972
0
0.36883
0
0
0
0.066667
7
8.415358
632.792175
0.001084
61.604511
0.003714
2.023976
287-03-6
287-03-6;Cyclopropa(b)anthracene;Cyclopropa[b]anthracene
NIST_Full
0train
InChI=1S/C11H12ClN3O4S/c12-5-6-15(14-19)11(18)13-8-1-3-9(4-2-8)20-7-10(16)17/h1-4H,5-7H2,(H,13,18)(H,16,17)
HDWAURNNJRJXQP-UHFFFAOYSA-N
[O][=N][N][Branch1][Ring2][C][C][Cl][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][S][C][C][=Branch1][C][=O][O][C][=C][Ring1][O]
O=NN(CCCl)C(=O)Nc1ccc(SCC(=O)O)cc1
c1ccccc1
C11H12ClN3O4S
AAAAAAAAAAAEAAEAAAAQAAAAAAAAAACAAgAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAIAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAICIAAgECAAAAAACAAAAAAAAAAAAAAAIAAAAAAAQAAAAAAAgAAAAIAAAAAAAAQAAACAAAAAACAAAgAAAAAAAAAAAAAAAAAAAABAAAAAAEAoAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAJAAAAAAAAAAAEBAAAAAAAAAgAAAAAgAAAAgIAAAAAAAAAAAAAAAA==
20
32
20
32
1
1
317.019989
2.6174
99.07
0.348383
5
2
7
0.272727
16
0.037187
483.061523
0.001299
233.330734
0.008804
2.53513
13909-30-3
2-[4-[(2-chloroethyl-nitrosocarbamoyl)amino]phenyl]sulfanylacetic acid;2-[4-[(2-chloroethyl-nitroso-carbamoyl)amino]phenyl]sulfanylacetic acid;2-[[4-[[(2-chloroethyl-nitrosoamino)-oxomethyl]amino]phenyl]thio]acetic acid;2-[[4-[(2-chloroethyl-nitroso-carbamoyl)amino]phenyl]thio]acetic acid;2-[4-[(2-chloroethyl-nitroso-carbamoyl)amino]phenyl]sulfanylethanoic acid;13909-30-3;Acetic acid, [p-[3-(2-chloroethyl)-3-nitrosoureido]phenylthio]-;Acetic acid, [[p-[3-(2-chloroethyl)-3-nitrosoureido]phenyl]thio]-;NSC91727
2-[4-[(2-chloroethyl-nitrosocarbamoyl)amino]phenyl]sulfanylacetic acid
NIST_Full
0train
InChI=1S/C7H6O3/c8-4-7-3-5(7)6(9)1-2-10-7/h1-2,4-5H,3H2
XOGKFLFOKWNDMT-UHFFFAOYSA-N
[O][=C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][O][Ring1][Branch2]
O=CC12CC1C(=O)C=CO2
O=C1C=COC2CC12
C7H6O3
AAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAAAAAAAAAIAABAAAAAAACAAAAAAAAIAABAAAAAAAAAAAAABAEAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAAAAAQAAgAAAAAEAAAAAAAgAAAAAAAAABAAAAAAAAAAQAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAQAAAAAAAAAAAAAAAIA==
10
16
11
17
2
0
138.029999
0.057
43.369999
0.480929
3
0
1
0.428571
8
0.009513
231.005722
0.00071
137.28421
0.002819
5.017153
GDB10_2.2M_Full
0train
InChI=1S/C5H12N2/c1-4-6-5-7(2)3/h5H,4H2,1-3H3
XXKGMXBJIMBFCS-UHFFFAOYSA-N
[C][C][N][=C][N][Branch1][C][C][C]
CCN=CN(C)C
C5H12N2
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAQAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAIAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAgAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7
19
6
18
0
0
100.099998
0.5962
15.6
0.366198
1
0
2
0.8
5
0.542943
57.100494
0.000751
56.425049
0.001518
3.333124
N'-ethyl-N,N-dimethylmethanimidamide;N'-ethyl-N,N-dimethyl-formamidine;N'-ethyl-N,N-dimethylformamidine;N'-ethyl-N,N-dimethyl-methanimidamide;(CH3)2N-CH=N-C2H5
N'-ethyl-N,N-dimethylmethanimidamide
NIST_Full
0train
InChI=1S/C6H11NO2S/c1-2-3-4-5-6-10(7,8)9/h2-3,6H2,1H3,(H2,7,8,9)
VHDUBPFGMMWMJU-UHFFFAOYSA-N
[C][C][C][C][#C][C][S][Branch1][C][N][=Branch1][C][=O][=O]
CCCC#CCS(N)(=O)=O
C6H11NO2S
AAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAABAAABAAAAAAAAAAIAAAAAAAABAAAEAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAABAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAABAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
21
9
20
0
0
161.050003
0.0784
60.16
0.582852
2
1
2
0.666667
8
0.004157
232.208771
0.000738
115.852882
0.002512
3.317316
GDB10_2.2M_Full
0train
InChI=1S/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-3H,4H2
QHOQGOZSTQAYRH-UHFFFAOYSA-N
[O][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][S][Ring1][Branch1]
O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cccs1
c1ccsc1
C10H5F7O2S
AEAAAAAAAAgAgAEAAAAEAAAAAAAAAAAAAAAABAAAAgAAAAAAAAAAAAAAAAAAAACAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAEAAAAAAAAgAAAAAAAAAIAAAAAAAAAAAABAAAAACAAAQAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAABAAQAAAAAAAACAAAAAAAIAAIAAAAAAAgAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAIAAAAAAAAgAAAAAgAAEAAAAAAAAAAAAAAAAAAA==
20
25
20
25
1
1
321.98999
3.7229
34.139999
0.470263
3
0
5
0.4
##TITLE=1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)- ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=RADIAN CORP ##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=559-94-4 ##$NIST MASS SPEC NO=73734 ##MOLFORM=C10 H5 F7 O2 S ##MW=322 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=23 ##LASTX=324 ##FIRSTY=10 ##MAXX=324 ##MINX=23 ##MAXY=9999 ##MINY=10 ##NPOINTS=83 ##PEAK TABLE=(XY..XY) 23,10 27,40 29,80 31,100 37,90 38,230 39,1470 40,80 41,150 42,280 44,30 45,1020 47,80 49,40 50,240 51,220 52,70 53,570 54,40 55,50 57,550 58,410 59,60 61,70 62,170 63,270 64,80 65,240 66,60 67,30 68,60 69,9999 70,480 71,200 72,10 73,60 74,70 75,190 77,420 79,50 81,410 82,410 83,800 84,230 85,620 86,40 87,40 91,450 92,50 93,90 94,20 95,190 96,260 97,450 98,50 99,20 100,520 108,350 109,460 111,6990 112,460 113,370 114,30 119,390 120,140 122,30 123,50 124,120 125,30 131,40 139,20 141,90 146,100 150,40 153,7920 154,710 155,450 156,60 163,20 169,280 322,1850 323,230 324,100 ##END=
13
1.673035
504.175812
0.001177
204.671036
0.00793
2.708682
559-94-4
4,4,5,5,6,6,6-heptafluoro-1-thiophen-2-ylhexane-1,3-dione;4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)hexane-1,3-dione;4,4,5,5,6,6,6-heptafluoro-1-thiophen-2-yl-hexane-1,3-dione;559-94-4;NSC 9187;1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-;2-Thenoylperfluorobutyrylmethane;NSC9187;Perfluorobutyryl-(2-thenoyl)methane;Heptafluoro-1-(2-thienyl)-1,3-hexanedione
4,4,5,5,6,6,6-heptafluoro-1-thiophen-2-ylhexane-1,3-dione
NIST_Full
0train
InChI=1S/C8H10O2/c1-2-7-6-9-4-5-10-8(7)3-1/h1-2,4-5,7-8H,3,6H2
WNNRTRNZEQSYJC-UHFFFAOYSA-N
[C][C][=C][C][C][O][C][=C][O][C][Ring1][#Branch2][Ring1][#Branch1]
C1C=CC2COC=COC12
C1=CC2COC=COC2C1
C8H10O2
AAAABAAAAAAAgAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAEAAAAAAAABAAAAAAAEAAQAAAAAAAAAAAkAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAACAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAEAACAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAA==
10
20
11
21
2
0
138.070007
1.4491
18.459999
0.471527
2
0
0
0.5
7
0.007162
172.096405
0.000678
121.963913
0.002728
4.75266
GDB10_2.2M_Full
0train
InChI=1S/C7H11N3/c1-2-3-9-7(8)6-10-4-5-10/h1H,3-6H2,(H2,8,9)
PSJZFFRKWGWAOG-UHFFFAOYSA-N
[N][=C][Branch1][#Branch1][C][N][C][C][Ring1][Ring1][N][C][C][#C]
N=C(CN1CC1)NCC#C
C1CN1
C7H11N3
AAAAAAAAAABABAEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAACAAAQAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACECAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAQAAAAAAAQAAAAAgAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAABAAAAAAAAAAAA==
10
21
10
21
1
0
137.100006
-0.49793
38.889999
0.238148
2
2
3
0.571429
6
0.006146
164.180252
0.000659
107.144096
0.002562
3.319767
GDB10_2.2M_Full
0train
InChI=1S/C7H10N2S/c1-2-3-6-4-5-8-7(10)9-6/h2-4H,5H2,1H3,(H2,8,9,10)
BEOQESNYQWRZLB-UHFFFAOYSA-N
[C][C][=C][C][=C][C][N][C][=Branch1][C][=S][N][Ring1][#Branch1]
CC=CC1=CCNC(=S)N1
S=C1NC=CCN1
C7H10N2S
AAAAAAAAAIAAAAAAAgAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAIEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAEgAAAAAAAAQAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAACAAAAAAAAAQIAAABAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
10
20
1
0
154.059998
0.9241
24.059999
0.549246
1
2
1
0.285714
7
0.44354
203.651642
0.000875
129.594971
0.00286
4.069834
GDB10_2.2M_Full
0train
InChI=1S/H2IP/c1-2/h2H2
QAXHWUAAPKHMGA-UHFFFAOYSA-N
[P][I]
PI
H2IP
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
2
4
1
3
0
0
159.889999
1.2115
0
0.368614
0
0
0
0
0
0.003121
2
0.00042
10.258566
0.000598
5.785225
iodophosphane
iodophosphane
NIST_Full
0train
InChI=1S/C4H6O/c1-3-4-5-2/h2-3H,1,4H2
ULEZAKABKVISPU-UHFFFAOYSA-N
[CH1-1][=O+1][C][C][=C]
[CH-]=[O+]CC=C
C4H6O
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAEAAAAAAAAQAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5
11
4
10
0
0
70.040001
0.4476
11.3
0.193276
0
0
2
0.25
3
0.00325
32.912609
0.0005
44.849625
0.001089
6.411329
RAD-6
0train
InChI=1S/C6H10N2O2/c1-2-3-6(9)5-4-10-8-7-5/h4,6,9H,2-3H2,1H3
HUTZRHVJSJFHIH-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][O][C][=C][O][N][=N][Ring1][Branch1]
CCCC(O)C1=CON=N1
c1conn1
C6H10N2O2
AgAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAgAAAAAEAAAQAKAAAAAAAAAAAAECQEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAABAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgAAACAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
10
20
1
1
142.070007
0.9031
59.150002
0.680792
4
1
3
0.666667
8
0.333253
173.883316
0.000834
105.594978
0.002722
3.93044
GDB10_2.2M_Full
0train
InChI=1S/C6H11N3S/c1-4-6(8-2)10-5(3-7)9-4/h8H,3,7H2,1-2H3
JOYRSOZXMXKKNN-UHFFFAOYSA-N
[C][N][C][=C][Branch1][C][C][N][=C][Branch1][Ring1][C][N][S][Ring1][Branch2]
CNC1=C(C)N=C(CN)S1
c1cscn1
C6H11N3S
AAAAAAAABAAgAAERAAAAAAAAAAAEAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAgAAIAAAAAAAAAAAAQAIAAAAAAAAAAAAAAIAAAAAAAAAAAAAgAAAABAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAEAAAQAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
21
10
21
1
1
157.070007
0.95192
50.939999
0.671752
4
2
2
0.5
8
0.005052
218.767548
0.000658
145.219284
0.002685
2.936136
GDB10_2.2M_Full
0train
InChI=1S/C7H7NO/c1-3-6-5-9-8-7(6)4-2/h2-3H,5H2,1H3
XDRWXWGNEVWTOI-UHFFFAOYSA-N
[C][C][=C][C][O][N][=C][Ring1][Branch1][C][#C]
CC=C1CON=C1C#C
C=C1C=NOC1
C7H7NO
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAEAAgAACAAAAAAAAAAAAAAAAAAAAAQAAAAAQAAAAIAAAAAAgEABABAAAAAAAAABAAAAgAAAAAAAAAAEAAAAAAAAAAACEAAAAAAAEAAAAAAAAAAAAACAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAECAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAA==
9
16
9
16
1
0
121.050003
0.9521
21.59
0.437133
2
0
0
0.285714
8
0.00398
207.446259
0.000631
113.706009
0.002344
4.597184
GDB10_2.2M_Full
0train
InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)
UCQFCFPECQILOL-UHFFFAOYSA-N
[C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C]
CCOP(=O)(O)OCC
C4H11O4P
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAACAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAEAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
20
8
19
0
0
154.039993
1.1598
55.759998
0.617025
3
1
4
1
5
0.004576
103.135262
0.000722
66.425049
0.001779
2.592987
598-02-7;53397-17-4;51501-07-6
diethoxy-dihydroxyphosphanium;diethyl hydrogen phosphate;diethoxy-dihydroxy-phosphonium;diethoxy-dihydroxyphosphonium;diethoxy-dihydroxy-phosphanium;598-02-7;53397-17-4;51501-07-6;AI3-17002;BRN 1704113;Diethyl acid phosphate;Diethyl phosphate;EINECS 209-912-5;Ethyl phosphate, (ETO)2(HO)PO;Ethyl phosphate, di-;NSC 97178;O,O-Diethyl hydrogen phosphate;c0087;NSC97178;NSC289195;NSC289395;C06608;<I>O</I>,<I>O</I>-diethylphosphoric acid;DPF;phosphoric acid, diethyl ester;O,O-Diethyl phosphate;DIETHYLPHOSPHATE;Diethylphosphoric acid;O,O-diethylphosphoric acid;diethyl hydrogen phosphate;diethyl phosphoric acid;phosphoric acid, diethyl ester
diethoxy-dihydroxyphosphanium;diethyl hydrogen phosphate
NIST_Full
0train
InChI=1S/C5H6O4S/c1-3-5-4(2-8-5)9-10(3,6)7/h4-5H,1-2H2
RBRFMHPRUFGKOM-UHFFFAOYSA-N
[C][=C][C][O][C][C][Ring1][Ring2][O][S][Ring1][#Branch1][=Branch1][C][=O][=O]
C=C1C2OCC2OS1(=O)=O
C=C1C2OCC2OS1(=O)=O
C5H6O4S
AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAEAAAAAAAAAAAAAAAAAAAAAAAJAAAABEAAAACAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAACAAAAAAAAAAAAAAAAAAAAA==
10
16
11
17
2
0
162
-0.3725
52.599998
0.4558
4
0
0
0.6
8
0.455
278.023071
0.000849
171.56842
0.002663
4.958453
GDB10_2.2M_Full
0train
InChI=1S/C6H8N2O2/c9-2-5-3-1-4(3)6(10)8-7-5/h3-4,9H,1-2H2,(H,8,10)
ZKFGUWDIFKIRQS-UHFFFAOYSA-N
[O][C][C][=N][N][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][Ring1][Ring1]
OCC1=NNC(=O)C2CC12
O=C1NN=CC2CC12
C6H8N2O2
AAAAAAAAAAAAAEEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAIAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAIAAAAAAIAAAAAgAAAAAAAAAIAAIEAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAQABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQ==
10
18
11
19
2
0
140.059998
-0.8994
61.689999
0.495535
3
2
1
0.666667
7
0.498017
221.787704
0.000894
141.104752
0.002923
4.254779
GDB10_2.2M_Full
0train
InChI=1S/C5H3NO2/c1-2-5-4(7)3-6-8-5/h1,3,7H
ARKHUBBYQZKUDB-UHFFFAOYSA-N
[O][C][=C][Branch1][=Branch1][O][N][=C][Ring1][Branch1][C][#C]
OC1=C(ON=C1)C#C
c1cnoc1
C5H3NO2
AAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAEAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAAAAAAAAEABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAIAACAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAEAACEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
8
11
8
11
1
1
109.019997
0.3615
46.259998
0.489105
3
1
0
0
6
0.004773
220.577698
0.000638
99.026306
0.001977
4.085719
GDB10_2.2M_Full
0train
InChI=1S/C10H16/c1-4-8(2)7-9(3)10-5-6-10/h7,10H,2,4-6H2,1,3H3
BNQCLBLEPRBXKD-UHFFFAOYSA-N
[C][C][C][=Branch1][C][=C][C][=C][Branch1][C][C][C][C][C][Ring1][Ring1]
CCC(=C)C=C(C)C1CC1
C1CC1
C10H16
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAIAAAAAAAAAAAQAAEAAAAAAAEAAAAAAAEoAABAAAgAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAABAAAAACAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
26
10
26
1
0
136.130005
3.3089
0
0.522048
0
0
3
0.6
5
0.011768
158.877121
0.000646
57.339851
0.002507
3.227065
GDB10_2.2M_Full
0train
InChI=1S/C7H10N2O/c1-3-7(10-2)4-5(7)6(8)9/h1,5H,4H2,2H3,(H3,8,9)
CNKRDJFXONMZTR-UHFFFAOYSA-N
[C][O][C][Branch1][#Branch2][C][C][Ring1][Ring1][C][Branch1][C][N][=N][C][#C]
COC1(CC1C(N)=N)C#C
C1CC1
C7H10N2O
AAAAAAAAAAAAAAAAAAAAAQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAhACAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAgCEAAAAAAAUAAAAAAAAgAAAAAEgAAAAAAAQAAAAAAAIAIACAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
10
20
1
0
138.080002
-0.03933
59.099998
0.319367
2
2
2
0.571429
8
0.005903
206.141876
0.000711
105.967415
0.002673
4.928659
GDB10_2.2M_Full
0train
InChI=1S/C11H21N5/c1-9-6-15-11(10-3-5-14-10)2-4-12-7-13-8-16-9/h7-11,14-15H,2-6H2,1H3,(H,12,13,16)
POFXIIDAPRZBFK-UHFFFAOYSA-N
[C][C][C][N][C][Branch1][#Branch2][C][C][N][=C][N][C][=N][Ring1][O][C][C][C][N][Ring1][Ring2]
CC1CNC(CCN=CNC=N1)C1CCN1
C1=NCCNC(C2CCN2)CCN=CN1
C11H21N5
AAQAAAAAAAAAAAAAAAACAAAAAAAAAAAAAQAAAARAAAAAACAAAAACAhAAAAAAAAAEAAAAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAgACAAAIgAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAAACAAIAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAIAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAgAAAAAAAAAAQAAAAAAAAAAAAAAAAg==
16
37
17
38
2
0
223.179993
-0.2551
60.810001
0.574075
5
3
1
0.818182
9
0.309974
259.100525
0.001137
214.327286
0.006338
5.376397
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H11NO/c1-3-6-5(2)7(9)4-8-6/h4,8-9H,3H2,1-2H3
IHEHUMXCAMKUTA-UHFFFAOYSA-N
[C][C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][N][Ring1][#Branch1]
CCC1=C(C)C(O)=CN1
c1cc[nH]c1
C7H11NO
AAAAAAAAAAAAAAEEAAAAAAAAAAAAAEAAAAAAAIAAABAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAAAAAAAAAAAAAEAAAAAAAAAhCAAAAAAAAAAAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
20
9
20
1
1
125.080002
1.59112
36.02
0.587098
1
2
1
0.428571
6
0.005902
202.681107
0.000644
102.797485
0.002282
3.106007
GDB10_2.2M_Full
0train
InChI=1S/C6H9NO2/c1-5(4-8)6-7-2-3-9-6/h4,7H,2-3H2,1H3
WYLHRMHRDGIRIE-UHFFFAOYSA-N
[C][C][Branch1][Ring1][C][=O][=C][N][C][C][O][Ring1][Branch1]
CC(C=O)=C1NCCO1
C=C1NCCO1
C6H9NO2
AAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAAAAAAAAAAAAAAAgAAAAAAIAAAAAAAAAAAAAAAAgEAAAAAAAAAAAAAAABAEAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAQAAIAAAAAAgAAAAAAAAQAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAEAAAAAAAIAAAAAQAAAAAAAAAAAAAAAA==
9
18
9
18
1
0
127.059998
0.0366
38.330002
0.398875
3
1
1
0.5
8
0.004192
143.136856
0.000649
123.137337
0.002409
3.888776
GDB10_2.2M_Full
0train
InChI=1S/C8H7N5O4/c1-13-5-4(10-2-3(14)7(13)15)6(12-11-5)17-8(9)16/h2H,1H3,(H2,9,16)(H,11,12)
NSEAPEQPTJKYMD-UHFFFAOYSA-N
[C][N][C][=C][Branch1][O][N][=C][C][=Branch1][C][=O][C][Ring1][Branch2][=O][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][=N][N][Ring1][#C]
CN1C2=C(N=CC(=O)C1=O)C(OC(N)=O)=NN2
O=c1cnc2cn[nH]c2[nH]c1=O
C8H7N5O4
AAAAAAAAAAAABAAAAAAAAAAQAAQAAACAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAQAEAAAAABAAAAAAAAAAAAAABAAAQACAAAAQAAAAAAAQAAAAAIgAAAAAAAAQAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAQAAAACAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAACAAACAAAAAAgAAAAAAAAAAAAAIAAAAAAAAAAAQAgEAAAAAAAAAAAAAAAAAAAAAAgAAAAIgAAAAAQAAAAAAABAAAAAAAA==
17
24
18
25
2
2
237.050003
-1.5257
132.960007
0.578045
7
2
1
0.125
15
0.016115
715.907837
0.001148
301.986298
0.006896
3.431144
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H13NO/c1-2-10-8-3-5(1)9-7-4-6(7)8/h5-9H,1-4H2
DBGJNAXNUMDREP-UHFFFAOYSA-N
[C][C][N][C][C][C][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch2][Ring1][=Branch2]
C1C2NC3CCOC(C3)C12
C1CC2CC(O1)C1CC1N2
C8H13NO
AAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAABCAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAEAAAAAAIAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAIABAgAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAA==
10
23
12
25
3
0
139.100006
0.5257
21.26
0.528184
2
1
0
1
6
0.021877
159.336578
0.000802
125.741852
0.002999
5.365717
GDB10_2.2M_Full
0train
InChI=1S/C6H10N2O2/c1-2-5-6(9)3-10-8(5)4-7/h2,4-7,9H,1,3H2
MZMLUNXTIZCMQN-UHFFFAOYSA-N
[O][C][C][O][N][Branch1][Ring1][C][=N][C][Ring1][#Branch1][C][=C]
OC1CON(C=N)C1C=C
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10
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10
20
1
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142.070007
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3
2
2
0.5
8
0.004609
148.683243
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148.014893
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5.454576
GDB10_2.2M_Full
0train
InChI=1S/C8H12O2/c1-4-5-7(9)8(10)6(2)3/h1,6-7,9H,5H2,2-3H3
BSDXJDFSRDCEDA-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][#C]
CC(C)C(=O)C(O)CC#C
C8H12O2
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10
22
9
21
0
0
140.080002
0.5957
37.299999
0.582596
2
1
3
0.625
6
0.005404
153.130753
0.000622
84.604515
0.002353
3.63815
GDB10_2.2M_Full
0train
InChI=1S/C6H9NO2/c1-2-3-4-5(9-4)6(7)8/h2-5H,1H3,(H2,7,8)
BUQJFEDBBRDEGN-UHFFFAOYSA-N
[C][C][=C][C][O][C][Ring1][Ring1][C][Branch1][C][N][=O]
CC=CC1OC1C(N)=O
C1CO1
C6H9NO2
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9
18
9
18
1
0
127.059998
-0.1848
55.619999
0.412784
2
1
2
0.5
6
0.005336
153.136856
0.000649
121.513031
0.002378
4.134448
GDB10_2.2M_Full
0train
InChI=1S/C7H11N3/c1-10-6(5-8)3-2-4-7(10)9/h6,9H,2-4H2,1H3
AEDZMKZSABJARB-UHFFFAOYSA-N
[C][N][C][Branch1][Branch2][C][C][C][C][Ring1][=Branch1][=N][C][#N]
CN1C(CCCC1=N)C#N
N=C1CCCCN1
C7H11N3
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10
21
10
21
1
0
137.100006
0.97155
50.880001
0.540531
2
1
0
0.714286
7
0.497739
179.780472
0.000828
121.408752
0.002692
3.893885
GDB10_2.2M_Full
0train
InChI=1S/C5H9N3S/c1-8(2)5(9-3)7-4-6/h1-3H3
WFUOPVPMCDGIRK-UHFFFAOYSA-N
[C][S][C][=Branch1][Ring2][=N][C][#N][N][Branch1][C][C][C]
CSC(=NC#N)N(C)C
C5H9N3S
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9
18
8
17
0
0
143.050003
0.74808
39.389999
0.285183
3
0
0
0.6
7
0.266171
144.772324
0.000814
113.408752
0.00237
3.796765
51108-31-7
N'-cyano-N,N-dimethyl-1-methylsulfanylmethanimidamide;N'-cyano-N,N-dimethyl-1-methylsulfanyl-formamidine;N'-cyano-N,N-dimethyl-1-(methylthio)formamidine;N'-cyano-N,N-dimethyl-1-methylsulfanyl-methanimidamide;51108-31-7;NSC149629;Isothiourea, N-cyano-N',N',S-trimethyl-
N'-cyano-N,N-dimethyl-1-methylsulfanylmethanimidamide
NIST_Full
0train
InChI=1S/C7H12N2O/c1-4-7(2)5-10-6(8-3)9-7/h4H,1,5H2,2-3H3,(H,8,9)
JRWLWSYHTGCMDJ-UHFFFAOYSA-N
[C][N][=C][N][C][Branch1][C][C][Branch1][Branch1][C][O][Ring1][=Branch1][C][=C]
CN=C1NC(C)(CO1)C=C
N=C1NCCO1
C7H12N2O
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10
22
10
22
1
0
140.089996
0.5367
33.619999
0.539109
2
1
1
0.571429
9
0.004652
176.444916
0.000862
139.425049
0.002821
5.116716
GDB10_2.2M_Full
0train
InChI=1S/C5H7N3OS/c1-8-2-4(9)6-3-7-5(8)10/h3H,2H2,1H3,(H,6,7,9,10)
SIKDAACTTQKOBU-UHFFFAOYSA-N
[C][N][C][C][=Branch1][C][=O][N][=C][N][C][Ring1][Branch2][=S]
CN1CC(=O)N=CNC1=S
O=C1CNC(=S)NC=N1
C5H7N3OS
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10
17
10
17
1
0
157.029999
-0.6388
44.700001
0.475054
2
1
0
0.4
8
0.005115
210.938599
0.000797
169.376175
0.002787
3.805372
GDB10_2.2M_Full
0train
InChI=1S/C5H7N3O2/c1-3-4(2-9)7-5(6-3)8-10/h9-10H,1-2H2,(H,6,8)
ZUXPZLCSIGHUPZ-UHFFFAOYSA-N
[O][C][C][=N][C][Branch1][=Branch1][N][C][Ring1][Branch1][=C][=N][O]
OCC1=NC(NC1=C)=NO
C=C1C=NC(=N)N1
C5H7N3O2
AAAAAAgAAAAAAAEAAAAACAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAIBAAAAAAAAAAAIAAAAAgAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAgAAQAAQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAA==
10
17
10
17
1
0
141.050003
-0.7182
77.209999
0.332944
3
3
1
0.2
8
0.005001
214.17807
0.000728
148.52655
0.002786
4.51291
GDB10_2.2M_Full
0train
InChI=1S/C8H13NO/c1-6-3-7(2)4-8(6,5-10)9-7/h9-10H,1,3-5H2,2H3
IKGJFYVRBPWGOF-UHFFFAOYSA-N
[C][C][C][C][Branch1][Ring1][C][O][Branch1][Ring2][N][Ring1][=Branch1][C][=Branch1][C][=C][C][Ring1][=Branch2]
CC12CC(CO)(N1)C(=C)C2
C=C1CC2CC1N2
C8H13NO
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10
23
11
24
3
0
139.100006
0.4294
32.259998
0.516242
2
2
1
0.75
7
0.016306
191.434265
0.000684
115.457634
0.002771
5.66811
GDB10_2.2M_Full
0train
InChI=1S/C7H9NO2/c1-7-2-4(7)6(10)8-5(9)3-7/h4H,2-3H2,1H3,(H,8,9,10)
CEDZGBFLMZYXKO-UHFFFAOYSA-N
[C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][=Branch2]
CC12CC1C(=O)NC(=O)C2
O=C1CC2CC2C(=O)N1
C7H9NO2
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10
19
11
20
2
0
139.059998
0.0591
46.169998
0.482184
2
1
0
0.714286
8
0.013288
233.760605
0.000844
132.722305
0.00281
3.968663
GDB10_2.2M_Full
0train
InChI=1S/C7H14N2O/c1-3-6(5-9-10)7(8)4-2/h5,10H,3-4,8H2,1-2H3
IUKVAWGVUSOXLC-UHFFFAOYSA-N
[C][C][C][Branch1][C][N][=C][Branch1][Ring1][C][C][C][=N][O]
CCC(N)=C(CC)C=NO
C7H14N2O
AAAAAAAAAEAAAAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAACAAAAAAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAQAAAAAACAAAAAAAAAAAAAAAAAAIgEAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
9
23
0
0
142.110001
1.4792
58.610001
0.355982
3
2
3
0.571429
7
0.004442
149.685089
0.000659
99.594978
0.002555
3.859462
GDB10_2.2M_Full
0train
InChI=1S/C8H12O2/c1-2-4-8(10)5-3-7(9)6-8/h2,10H,1,3-6H2
GXDGJNVQXAUSOP-UHFFFAOYSA-N
[O][C][Branch1][Ring2][C][C][=C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2]
OC1(CC=C)CCC(=O)C1
O=C1CCCC1
C8H12O2
AAAAAAAAAAAIAAEAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAIAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAABAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAIAAQAAAAAAAACAAAAAAAAAAAAAAAAAAQCAAAAAAAAAAAAAAAAQAAAAAABAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
10
22
1
0
140.080002
1.0466
37.299999
0.581881
2
1
2
0.625
7
0.565795
162.640533
0.000798
102.509773
0.00267
3.723875
GDB10_2.2M_Full
0train
InChI=1S/C9H16O/c1-4-9(5-2)7-10-6-8(9)3/h4,8H,1,5-7H2,2-3H3
OPDMQRQCZQCAHM-UHFFFAOYSA-N
[C][C][C][Branch1][Branch2][C][O][C][C][Ring1][Branch1][C][C][=C]
CCC1(COCC1C)C=C
C1CCOC1
C9H16O
AAAAAAAAAAAAAAEAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAACAAAAAAgQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAQAAAAAAEAAAAAAAAQAAA==
10
26
10
26
1
0
140.119995
2.2351
9.23
0.53437
1
0
2
0.777778
6
0.346169
130.689957
0.000822
81.264664
0.002654
4.651868
GDB10_2.2M_Full
0train
InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3
PQXKWPLDPFFDJP-UHFFFAOYSA-N
[C][C][O][C][Ring1][Ring1][C]
CC1OC1C
C1CO1
C4H8O
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5
13
5
13
1
0
72.059998
0.7936
12.53
0.385361
1
0
0
1
##TITLE=2,3-Epoxybutane ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-2959 ##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=3266-23-7 ##$NIST MASS SPEC NO=231153 ##MOLFORM=C4 H8 O ##MW=72 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=12 ##LASTX=73 ##FIRSTY=10 ##MAXX=73 ##MINX=12 ##MAXY=9999 ##MINY=10 ##NPOINTS=40 ##PEAK TABLE=(XY..XY) 12,10 13,30 14,149 15,729 16,50 17,60 18,239 19,159 25,50 26,979 27,2569 28,1759 29,1889 30,30 31,90 32,10 36,10 37,40 38,60 39,329 40,30 41,709 42,199 43,9999 44,7349 45,4619 46,119 47,10 49,30 50,70 51,50 52,20 53,99 54,70 55,70 56,50 57,219 71,70 72,559 73,20 ##END=
3
0.279691
36.912609
0.000646
30.679701
0.000964
2.917851
3266-23-7
2,3-Dimethyloxirane;3266-23-7;2,3-BUTYLENE OXIDE;2,3-Dimethyloxirane;2,3-Epoxybutane;2-Butene expoxide;2-Butene oxide;Butane, 2,3-epoxy-;CCRIS 6033;EINECS 221-877-8;Oxirane, 2,3-dimethyl-;beta-Butylene oxide;beta-Oxybutene;Oxirane, 2,3-dimethyl-, trans-;Butane, 2,3-epoxy, trans-;41034_FLUKA;Oxirane, 2,3-dimethyl-, cis-
2,3-Dimethyloxirane
NIST_Full
0train
InChI=1S/C12H18N2O2S/c1-9-8-14-11(13)6-7-17(15,16)12(9)10-4-2-3-5-10/h4,6-7,9,12H,2-3,5,8H2,1H3,(H2,13,14)
LLAQHLOLYVHTKH-UHFFFAOYSA-N
[C][C][C][N][C][=Branch1][C][=N][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][O][C][=C][C][C][C][Ring1][Branch1]
CC1CNC(=N)C=CS(=O)(=O)C1C1=CCCC1
N=C1C=CS(=O)(=O)C(C2=CCCC2)CCN1
C12H18N2O2S
IAAAAAACAAIAAAAAAAAAAAAAAIAAAAAAAIAAAIAAAAAAQAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAGAAAAAAAAAAAAAIAAAAAAAAAACAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgQAAAAAgAAAAAAAIQAAAAIAAAAAAAAACAEAAAAAAAAAAAAACAAAAAAAAAAABCAAAAAAAAAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAQAAAAAIAAAAAAAAAAAAAgEAgAAAAAAAAAAAABAAAAAAAEACAAgAA==
17
35
18
36
2
0
254.110001
1.61037
70.019997
0.698402
3
2
1
0.583333
13
0.269987
476.7341
0.001196
198.57518
0.006626
4.973857
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H13N3/c1-4-5-7(8)10(3)6-9-2/h4-6,8H,1-3H3
QGDWCUCZEJZBMG-UHFFFAOYSA-N
[C][C][=C][C][=Branch1][C][=N][N][Branch1][C][C][C][=N][C]
CC=CC(=N)N(C)C=NC
C7H13N3
AAAAgAAAAAAAAAAAAQAAAAAAAAAAAAAAAIABAAAAgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAEAAAAAACAgAAAAAAgAAAAAAAAAAAAAAAAAAAAgAAAAAAAQAAAAAAAAgAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAIAAA==
10
23
9
22
0
0
139.110001
1.12967
39.450001
0.451804
2
1
2
0.428571
8
0.004305
158.234161
0.000622
108.392464
0.002557
4.386148
GDB10_2.2M_Full
0train
InChI=1S/C13H23NO2/c1-8(14)9-4-5-13(16)7-11(15)10(9)6-12(13,2)3/h4-5,8-11,15-16H,6-7,14H2,1-3H3
MLFSEDCKUMYSNP-UHFFFAOYSA-N
[C][C][Branch1][C][N][C][C][=C][C][Branch1][C][O][C][C][Branch1][C][O][C][Ring1][=Branch2][C][C][Ring1][Branch2][Branch1][C][C][C]
CC(N)C1C=CC2(O)CC(O)C1CC2(C)C
C1=CC2CCC(C1)CC2
C13H23NO2
AgAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABAAAAAAAAAgAAAgAAAAAEAAAAgAAAMAIQAAAAAAEIAAAAAAAAAAEAAAAQAAAAAAAAAAAgAAAAAEgAACAAAAAAAAAACBAAIAAAAAAAAAAAAAAIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAACAAAAAAABAAAAAAAAAAgAAAAAIAAAAAAAAAAAAAAAAAQAAAA==
16
39
17
40
3
0
225.169998
1.0478
66.480003
0.584309
3
3
1
0.846154
9
1.404683
311.054443
0.001061
153.852875
0.005685
5.739065
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H7N3O2/c1-4-5(9)7-6-3-8(4)10-2/h3H,1H2,2H3,(H,7,9)
KRYAPOCMLKWRMF-UHFFFAOYSA-N
[C][O][N][C][=N][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C]
CON1C=NNC(=O)C1=C
C=C1NC=NNC1=O
C5H7N3O2
AAAAAAgAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAEAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAIAAIACACAAAAAAAAAAAAAAAAAAAAwAIAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAIAAAAAAAAAAAAAgAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAgA==
10
17
10
17
1
0
141.050003
-0.5634
53.93
0.497682
4
1
1
0.2
9
0.004593
208.938599
0.000714
174.436691
0.002799
4.264962
GDB10_2.2M_Full
0train
InChI=1S/C6H11NO3/c1-3-6(9)7(10)4-5(2)8/h3,5,8,10H,1,4H2,2H3
WDJJZJPRBWOMEV-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][N][Branch1][C][O][C][=Branch1][C][=O][C][=C]
CC(O)CN(O)C(=O)C=C
C6H11NO3
AgAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAgAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAgAAAACAAAAAAAAAAAQAAAAAAgAAAAAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
10
21
9
20
0
0
145.070007
-0.229
60.77
0.327423
3
2
3
0.5
8
0.004159
132.95462
0.000589
134.351486
0.00253
3.733356
GDB10_2.2M_Full
0train