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/C7H10N2O/c1-3-5(2)6-4-7(10)9-8-6/h3H,4H2,1-2H3,(H,9,10)
XZJHPPQWYQHAIR-UHFFFAOYSA-N
[C][C][=C][Branch1][C][C][C][=N][N][C][=Branch1][C][=O][C][Ring1][=Branch1]
CC=C(C)C1=NNC(=O)C1
O=C1CC=NN1
C7H10N2O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAEAAAAAAAAAAIAAAAAAEAAAAAAAAIAAAEAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAABAAAAAAAAAAAAAAAAAAAAAAEBAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
10
20
1
0
138.080002
0.8285
41.459999
0.572488
2
1
1
0.428571
7
0.005081
225.760605
0.000723
125.594978
0.002774
3.561469
GDB10_2.2M_Full
0train
InChI=1S/C11H20N2O4/c1-6-11(5-14)8(2-9(15)16)10(12)7(3-13-11)4-17-6/h6-8,10,13-14H,2-5,12H2,1H3,(H,15,16)
YQBRENXWKUDXPH-UHFFFAOYSA-N
[C][C][O][C][C][C][N][C][Ring1][#Branch1][Branch1][Ring1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][O][=O][C][Ring1][N][N]
CC1OCC2CNC1(CO)C(CC(O)=O)C2N
C1CC2COCC1CN2
C11H20N2O4
AAAAAAAAAAAAAAEAAAAgAAAAAAAAAAIAAAAAQAAAAAAAAAAAABAAAAAAAAAAAAAAIAAAAAAAACAAAEAAAAAAAAAAIAAAAAAAAAIAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAYQAAAAAAQAAAAAAAAAAAEAAAAAQAAAAAAAQAAgAAAAAEgAAAAAAAAQAAAAAAAAIQAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAIgBAABAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIEAAAAAAAAAAAAAAEAAABAAAAAAAAgCACAAAAAAAAAAAAAAAAAAA==
17
37
18
38
3
0
244.139999
-1.2262
104.809998
0.495519
5
4
3
0.909091
10
0.449917
311.846558
0.001149
206.310516
0.006623
5.768244
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H10N2O/c1-5-7(2,8)4-3-6(10)9-5/h3-4H,1,8H2,2H3,(H,9,10)
UIEPTOOFLZLGTQ-UHFFFAOYSA-N
[C][C][Branch1][C][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=C]
CC1(N)C=CC(=O)NC1=C
C=C1CC=CC(=O)N1
C7H10N2O
ACAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAABAAAAAAAAIAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAUgAAAAAAAAQgIAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAACAAAAAAAAAAAAAAAAACAA==
10
20
10
20
1
0
138.080002
-0.0965
55.119999
0.490959
2
2
0
0.285714
8
0.006081
225.760605
0.000726
136.781189
0.002748
4.451474
GDB10_2.2M_Full
0train
InChI=1S/C7H12N2/c1-4-5-6-7(2)9-8-3/h4-5H,3,6H2,1-2H3
HVGGQFAKZRFINP-UHFFFAOYSA-N
[C][C][=C][C][C][Branch1][C][C][=N][N][=C]
CC=CCC(C)=NN=C
C7H12N2
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAJAAAAAAgAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAABhIAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAEAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
21
8
20
0
0
124.099998
2.0291
24.719999
0.312242
2
0
3
0.428571
7
1.068128
133.851578
0.00076
85.594978
0.002331
4.205311
GDB10_2.2M_Full
0train
InChI=1S/C13H21N3O/c1-4-13-7-8-15-10(3)17-12(13)6-5-11(16-13)9(2)14/h1,9,11-12,16H,5-8,14H2,2-3H3
GSABKBUCZBNWCH-UHFFFAOYSA-N
[C][C][Branch1][C][N][C][C][C][C][O][C][Branch1][C][C][=N][C][C][C][Ring1][Branch2][Branch1][Ring2][N][Ring1][N][C][#C]
CC(N)C1CCC2OC(C)=NCCC2(N1)C#C
C1=NCCC2NCCCC2O1
C13H21N3O
AgAAAAAAAAAAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAAQAAAAIABAAAgAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAIAAAEABAAAAAQAAAAAQAAAAAAEAAAAAAAAAAAAACACAAAgCEAAAAAAAEAAAAAAAAgAAAAAEgAAAAIAAAQAAAAAAAQIAAAAAgAAAAAAACAYAAAQAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAQA==
17
38
18
39
2
0
235.169998
0.6649
59.639999
0.656577
4
2
1
0.769231
11
0.407161
358.16629
0.001061
226.013275
0.006619
5.302002
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H16N2/c1-2-7-3-4-8(5-7)10-6-9/h6-8H,2-5H2,1H3,(H2,9,10)
RMRRCCJPHQCXDL-UHFFFAOYSA-N
[C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][N][C][=N]
CCC1CCC(C1)NC=N
C1CCCC1
C8H16N2
EAIAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAASAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAA==
10
26
10
26
1
0
140.130005
1.76177
35.880001
0.454539
1
2
3
0.875
7
0.007315
111.825218
0.000679
88.951118
0.002813
3.967046
GDB10_2.2M_Full
0train
InChI=1S/C5H9N3O2/c1-4(10)2-5(4,6)3(9)8-7-2/h2,7,10H,6H2,1H3,(H,8,9)
UAWXUEUDWPLZQF-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][N][N][C][=Branch1][C][=O][C][Ring1][Branch2][Ring1][=Branch1][N]
CC1(O)C2NNC(=O)C12N
O=C1NNC2CC12
C5H9N3O2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAgQIAAAAAAAAAAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAgAACAAAAAAAAAAAAAIBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAQAAABAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAACAA==
10
19
11
20
2
0
143.070007
-2.5485
87.379997
0.300511
4
4
0
0.8
7
0.011156
224.932953
0.000858
167.408752
0.002794
5.300179
GDB10_2.2M_Full
0train
InChI=1S/C6H13N3O/c1-6(10)4-9(3)8-5(6)7-2/h10H,4H2,1-3H3,(H,7,8)
INOPGGZDHOBEMM-UHFFFAOYSA-N
[C][N][=C][N][N][Branch1][C][C][C][C][Ring1][=Branch1][Branch1][C][C][O]
CN=C1NN(C)CC1(C)O
N=C1CCNN1
C6H13N3O
AAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAAABAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAgAAAAAAAAAAAAAAAAAAAEgAAQAAQAAQAAAACBAAAAAAAAAAAAAAAAAAABAEQAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
23
10
23
1
0
143.110001
-0.7843
47.860001
0.467231
3
2
0
0.833333
8
0.00502
164.37587
0.000748
135.52655
0.002641
4.87179
GDB10_2.2M_Full
0train
InChI=1S/C6H10N2O2/c1-6-3(7-2)4(6)10-5(9)8-6/h3-4,7H,1-2H3,(H,8,9)
GYKXAIUVBMOMPJ-UHFFFAOYSA-N
[C][N][C][C][O][C][=Branch1][C][=O][N][C][Ring1][#Branch1][Ring1][=Branch1][C]
CNC1C2OC(=O)NC12C
O=C1NC2CC2O1
C6H10N2O2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAABAAAAAAAAAAAAAAAAAAAAAAAIAACAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAABAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAgAAgAAAAAQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
11
21
2
0
142.070007
-0.5449
50.360001
0.516429
3
2
1
0.833333
8
0.007233
203.9245
0.000728
165.444595
0.002928
4.81447
GDB10_2.2M_Full
0train
InChI=1S/C6H5NO3/c1-5-2-3-6(9)7(5)10-4-8/h2-4H,1H2
WJMQJLVXOFVLCD-UHFFFAOYSA-N
[C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][=Branch1][O][C][=O]
C=C1C=CC(=O)N1OC=O
C=C1C=CC(=O)N1
C6H5NO3
AAAAAAgAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAIAAAEAAAAAAAAAAAABAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAABAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAgAAAAAAAAAAAIBAAAAAAAAAAAAACA==
10
15
10
15
1
0
139.029999
-0.0135
46.610001
0.505145
3
0
2
0
8
0.004873
201.032822
0.000646
162.691345
0.002726
3.956839
GDB10_2.2M_Full
0train
InChI=1S/C7H14N2/c1-8-4-7-6-2-3-9(7)5-6/h6-8H,2-5H2,1H3
VMCICHMGWJKKKF-UHFFFAOYSA-N
[C][N][C][C][C][C][N][Ring1][Ring2][C][C][Ring1][Branch1]
CNCC1C2CN1CC2
C1CN2CC1C2
C7H14N2
AAAAAAAAAAAAAAEACAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAICABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAIAAAAAAAAAAAAEAAAAAAAAABAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAQAAAAAAAAEAAAAAAAAAAAAAACAAAAAAAAA==
9
23
10
24
3
0
126.120003
-0.0901
15.27
0.556035
2
1
2
1
5
0.010113
99.48378
0.000635
107.179939
0.002445
4.783569
GDB10_2.2M_Full
0train
InChI=1S/C7H10O3/c1-7(2)6(8)5(9-3)4-10-7/h4H,1-3H3
LCYKOEKYZHRGIQ-UHFFFAOYSA-N
[C][O][C][=C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][=O]
COC1=COC(C)(C)C1=O
O=C1C=COC1
C7H10O3
AAAAAAAAACAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAACAEAAAIAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAQAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAgAAAAIA==
10
20
10
20
1
0
142.059998
0.8521
35.529999
0.544154
3
0
1
0.571429
7
0.006667
191.027893
0.000655
128.189468
0.00257
3.431701
GDB10_2.2M_Full
0train
InChI=1S/C11H21N3O3/c1-10(3-6(12)2-7(15)4-10)11(17)8(16)5-14-9(11)13/h6-8,15-17H,2-5,12H2,1H3,(H2,13,14)
HOYHJDQXZRFLGS-UHFFFAOYSA-N
[C][C][Branch1][=C][C][C][Branch1][C][N][C][C][Branch1][C][O][C][Ring1][Branch2][C][Branch1][C][O][C][Branch1][C][O][C][N][=C][Ring1][#Branch1][N]
CC1(CC(N)CC(O)C1)C1(O)C(O)CN=C1N
C1=NCCC1C1CCCCC1
C11H21N3O3
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAIAAAAIAAAAAAAAAAAAAAQEAAAAAACEAAAAAAACAAAAQAgAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAIACAAAAAEAAAAAAAAAAAAAAAAgAAAQgEgAACAAAAAAAAAAABAAIAAAAAAAAAAAAAAIABAAQAAgAAAAAAAAAABAAAAAACAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
38
18
39
2
0
243.160004
-1.6724
125.089996
0.376282
6
5
1
0.909091
9
0.978722
325.92334
0.001094
208.614517
0.006747
5.101036
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H11N3O/c7-4-9-2-5-1-6(5,10)3-8-9/h4-5,7-8,10H,1-3H2
JUKIQJCWFBTKCX-UHFFFAOYSA-N
[O][C][C][C][Ring1][Ring1][C][N][Branch1][Branch1][N][C][Ring1][#Branch1][C][=N]
OC12CC1CN(NC2)C=N
C1NNCC2CC12
C6H11N3O
AAAAAAAAAAAAAAQAAABQAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAIAAAAAAAAAACQAAAQAAAAAAAAgAAACAAAAAAAAAgABAAAAAAAAIAAAAAAAAAIAAAAAEAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAQAAAAABAAAAAAAAAAAAAAAAAAAAAAAACAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAA==
10
21
11
22
2
0
141.089996
-0.83533
59.349998
0.329604
3
3
1
0.833333
8
0.007226
172.37587
0.000683
135.637573
0.002861
5.632155
GDB10_2.2M_Full
0train
InChI=1S/C6H11ClO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3
YJRGMUWRPCPLNH-UHFFFAOYSA-N
[C][C][C][C][O][C][=Branch1][C][=O][C][Cl]
CCCCOC(=O)CCl
C6H11ClO2
ACAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAIAACAAABAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAgAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAACAIAgAAAAAAAAAAAAAAIAAAAAAA==
9
20
8
19
0
0
150.039993
1.5685
26.299999
0.345572
2
0
4
0.833333
##TITLE=Acetic acid, chloro-, butyl ester ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-2174 ##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=590-02-3 ##$NIST MASS SPEC NO=228386 ##MOLFORM=C6 H11 Cl O2 ##MW=150 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=13 ##LASTX=123 ##FIRSTY=30 ##MAXX=123 ##MINX=13 ##MAXY=9999 ##MINY=10 ##NPOINTS=66 ##PEAK TABLE=(XY..XY) 13,30 14,179 15,219 17,20 18,70 25,10 26,199 27,1659 28,919 29,5529 30,119 31,389 32,20 33,10 35,20 36,70 37,30 38,70 39,909 40,199 41,6829 42,1029 43,1089 44,139 45,80 47,30 48,90 49,1549 50,90 51,519 52,20 53,80 54,80 55,1309 56,9999 57,8599 58,379 59,50 60,169 61,30 69,70 71,369 72,70 73,149 74,10 76,159 77,4289 78,149 79,1319 80,30 83,20 91,10 94,60 95,589 96,30 97,179 101,40 107,639 108,50 109,209 110,10 115,30 120,10 121,99 122,10 123,30 ##END=
7
0.27248
83.127045
0.000764
89.124481
0.002373
2.073205
590-02-3
butyl 2-chloroacetate;2-chloroacetic acid butyl ester;butyl 2-chloroethanoate;590-02-3;InChI=1/C6H11ClO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H;Acetic acid, chloro-, butyl ester;Butyl chloroacetate;NSC1212;n-Butyl chloroacetate;ZINC01591784;AI3-18528;Caswell No. 125J;EINECS 209-670-0;HSDB 5703;NSC 1212;n-Butyl-chloroacetate;ST5409716
butyl 2-chloroacetate
NIST_Full
0train
InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
SODPIMGUZLOIPE-UHFFFAOYSA-N
[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
O=C(O)COc1ccc(Cl)cc1
c1ccccc1
C8H7ClO3
AAAAAAAAAAAAAAEAQAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAAAABCAAABAAAAAAAAAAAAAAIAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAoAAAAAgAAAAAAAAAAAAABAAAAAAAA==
12
19
12
19
1
1
186.009995
1.8034
46.529999
0.78325
2
1
3
0.125
##TITLE=Acetic acid, (4-chlorophenoxy)- ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-4767 ##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=122-88-3 ##$NIST MASS SPEC NO=229791 ##MOLFORM=C8 H7 Cl O3 ##MW=186 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=12 ##LASTX=190 ##FIRSTY=20 ##MAXX=190 ##MINX=12 ##MAXY=9999 ##MINY=10 ##NPOINTS=143 ##PEAK TABLE=(XY..XY) 12,20 13,20 15,60 17,90 18,409 20,20 25,20 26,99 27,119 28,299 29,369 30,90 31,549 32,20 35,20 36,129 37,279 38,569 39,679 40,40 41,40 42,269 43,189 44,499 45,359 46,30 47,70 48,20 49,149 50,1239 51,869 52,119 53,129 54,10 55,50 56,20 57,10 58,50 59,119 60,60 61,259 62,439 63,1299 64,659 65,849 66,109 67,40 68,10 69,10 70,139 71,50 72,109 73,1099 74,599 75,2939 76,779 77,1809 78,369 79,219 80,30 81,50 84,90 85,329 86,40 87,119 88,20 89,109 90,70 91,119 92,549 93,249 94,50 95,10 96,10 97,20 98,70 99,3279 100,399 101,1049 102,129 103,10 104,90 105,149 106,70 107,109 108,20 109,70 110,70 111,6739 112,689 113,3449 114,319 115,529 116,50 117,10 118,10 119,90 120,249 121,90 122,10 123,10 125,30 126,99 127,2389 128,6119 129,1149 130,2019 131,149 132,20 133,109 134,20 135,149 136,30 137,40 138,10 139,99 140,119 141,9029 142,779 143,2889 144,269 145,30 146,20 147,10 151,30 152,10 155,20 156,10 157,10 162,20 163,10 164,10 165,20 167,10 168,60 170,20 180,10 185,10 186,9999 187,909 188,3239 189,299 190,40 ##END=
9
0.00872
268.136383
0.000859
106.634262
0.003347
1.378228
122-88-3
2-(4-chlorophenoxy)acetic acid;2-(4-chlorophenoxy)ethanoic acid;122-88-3;4-06-00-00845 (Beilstein Handbook Reference);4-CHLOROPHENOXYACETIC ACID;AI3-30799;BI 12;BRN 1211804;CCRIS 1465;Caswell No. 204;EINECS 204-581-3;EPA Pesticide Chemical Code 019401;HSDB 3944;Kyselina 4-chlorfenoxyoctova [Czech];Marks 4-cpa;NSC 8769;Parachlorophenoxyacetic acid;Tomato Fix concentrate;Tomato hold;p-Chlorophenoxyacetic acid;(4-Chlorophenoxy)acetic acid;(p-Chlorophenoxy)acetic acid;4-CP;4CPA;Acetic acid, (4-chlorophenoxy)-;Acetic acid, (p-chlorophenoxy)-;NSC8769;PCPA;Sure-Set;Tomato fix;Tomatotone;WLN: QV1OR DG;para-chlorophenoxyacetic acid;4-CPA;C07088;NCGC00164254-01;AIDS-017851;4-Chlorphenoxyessigsaeure;CHEBI:1808;AIDS017851;45391_RIEDEL;25890_FLUKA;AE-641/30397036;PS39_SUPELCO;C0413_SIGMA;p-Chlorophenoxy acetic acid;SBB004537
2-(4-chlorophenoxy)acetic acid
NIST_Full
0train
InChI=1S/C5H7NO3S/c1-3-5-10(7,8)9-6-4-2/h1,4H,5H2,2H3
FXWAQJWSPDJFEJ-UHFFFAOYSA-N
[C][C][=N][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][#C]
CC=NOS(=O)(=O)CC#C
C5H7NO3S
AAAAAAAAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAQAABAAABADAAAAAIAAAAAAAAAAAAAAAAAAAGAACAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAIAAAAAgAAAAAAAAAAABAgAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAA==
10
17
9
16
0
0
161.009995
-0.0283
55.73
0.33163
4
0
3
0.4
8
0.490725
246.556854
0.000886
138.57518
0.002459
4.181257
GDB10_2.2M_Full
0train
InChI=1S/C11H15N3O/c1-9-4-6-3-7(12)11(5-13-8(9)15)10(6,2)14(9)11/h3,7H,4-5,12H2,1-2H3,(H,13,15)
XJRJJMCXPYYVKC-UHFFFAOYSA-N
[C][C][N][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][C][Ring1][O][=C][C][Ring1][O][N]
CC12N3C11CNC(=O)C3(C)CC2=CC1N
O=C1NCC23CC=C4CC1N2C43
C11H15N3O
AAAAAAAAAAAAAAAAIAAAAAgAAAAAAAAAAAAAAEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAQAAAAAACAAAAAAABAAAAAAABAAAAAAAAAACAAAAAAAAAAAAQAAAAACAAAAAAAAAAAAAQECAEQAAAAAAAAAiAAgAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAQAAAAAAAAAABAAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAEAAAAEAgAAAAAAAAAAAAAAAAAAAAACAAAAAA==
15
30
18
33
4
0
205.119995
-0.641
58.130001
0.408326
3
2
0
0.727273
10
2.809622
456.74939
0.001169
243.562393
0.005754
6.073329
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H9NO2/c1-4-5-2-3-6(9)7(5)10-8-4/h6,9H,2-3H2,1H3
YTNINUGGSQEPBS-UHFFFAOYSA-N
[C][C][=N][O][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][O]
CC1=NOC2=C1CCC2O
c1noc2c1CCC2
C7H9NO2
AAAAAAAAAAEAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAEAAAAAAAAAAABAAAAgAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAIAAAAAAAABAAAAAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
11
20
2
1
139.059998
0.96262
46.259998
0.581977
3
1
0
0.571429
8
0.007195
254.108826
0.000698
120.611267
0.002804
3.670741
GDB10_2.2M_Full
0train
InChI=1S/C5H9N3O2/c6-3-1-10-2-4(3)8-5(7)9/h2-3H,1,6H2,(H3,7,8,9)
FRVCOJPFQNTMKY-UHFFFAOYSA-N
[N][C][C][O][C][=C][Ring1][Branch1][N][C][Branch1][C][N][=O]
NC1COC=C1NC(N)=O
C1=COCC1
C5H9N3O2
AAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAgAAAAAAAAABAEAAAAAAAABAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAEAAABAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAQAIAAAIAAAAAAAAgAAAAAAAAAAAAAAQAAAAABAAAAAAAAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAEAAAAAAgAAAAAgCAAAAQAAAAAAAAAAAAAAAA==
10
19
10
19
1
0
143.070007
-1.1464
90.370003
0.432739
3
3
1
0.4
8
0.00478
177.731873
0.000728
151.93483
0.002716
4.280075
GDB10_2.2M_Full
0train
InChI=1S/C13H21NO3/c1-6-9-10(14(4)5)13(17-7-2)8(3)11(15)12(9)16/h15-16H,6-7H2,1-5H3
XTDAHYCGVBUNEQ-UHFFFAOYSA-N
[C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][Ring1][C][C][=C][Ring1][O][N][Branch1][C][C][C]
CCOC1=C(C)C(O)=C(O)C(CC)=C1N(C)C
c1ccccc1
C13H21NO3
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAQAAAAgABAAAAAAQAAAAAAgAAAAAAAAAACAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAQAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAgAAAAAAgAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAgAAAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAIAAAAQAAAEAAAAAAAAAACAABAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAEAA==
17
38
17
38
1
1
239.149994
2.43332
52.93
0.792319
4
2
4
0.538462
11
0.085958
413.860992
0.001092
188.307266
0.006137
2.784596
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H9NO3/c1-5-3-9-4-10-7-2-6(5)8/h2,5H,3-4H2,1H3
NGNOSIJJKXHNKE-UHFFFAOYSA-N
[C][C][C][O][C][O][N][=C][C][Ring1][Branch2][=O]
CC1COCON=CC1=O
O=C1C=NOCOCC1
C6H9NO3
AAAAAAAAEAAAAAAAAAAAAAAIAAAAAAAAAAAgAAAAAAAAAAAAAAAABAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAACAAAAAEAAAAAAAAAAAAAAgAgAAAAAAgAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAIAAAABBAAAAAAAAAAAQAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAA==
10
19
10
19
1
0
143.059998
0.1817
47.889999
0.485703
4
0
0
0.666667
8
0.593647
155.071915
0.000839
141.555634
0.002754
4.444474
GDB10_2.2M_Full
0train
InChI=1S/C6H9N3/c1-4-2-5(9-8-4)6-3-7-6/h6-7H,2-3H2,1H3
ALAKHBYPRLLZCB-UHFFFAOYSA-N
[C][C][=N][N][=C][Branch1][Ring2][C][Ring1][Branch1][C][C][N][Ring1][Ring1]
CC1=NN=C(C1)C1CN1
C1=NN=C(C2CN2)C1
C6H9N3
AAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAgAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAQAAAAAAAAAAAEAAAAAAAAAAAACAAAgAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAAAAAABAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAA==
9
18
10
19
2
0
123.080002
0.1788
46.66
0.496548
3
1
1
0.666667
7
0.008571
188.47966
0.000644
134.052612
0.002581
4.370908
GDB10_2.2M_Full
0train
InChI=1S/C14H13NO/c1-11(16)15-14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-10H,1H3,(H,15,16)
IXCZSZXIGHWLEJ-UHFFFAOYSA-N
[C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
CC(O)=Nc1ccccc1-c1ccccc1
c1ccc(-c2ccccc2)cc1
C14H13NO
AAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAABAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAABAAAAAAAAAIAAAAAAAAAAAAAABAAAAAgAAAAAAAAAAQAAAAIAAAAAAgAAAAFAAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAIAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
16
29
17
30
2
2
211.100006
3.9615
32.59
0.591456
1
1
2
0.071429
##TITLE=Acetamide, N-(1,1'-biphenyl)-2-yl- ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-9810 ##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=2113-47-5 ##$NIST MASS SPEC NO=239718 ##MOLFORM=C14 H13 N O ##MW=211 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=15 ##LASTX=213 ##FIRSTY=50 ##MAXX=213 ##MINX=15 ##MAXY=9999 ##MINY=10 ##NPOINTS=84 ##PEAK TABLE=(XY..XY) 15,50 27,20 28,10 38,20 39,129 40,10 41,20 42,10 43,799 44,10 50,50 51,119 52,40 62,50 63,159 64,40 65,70 66,10 69,20 70,20 74,40 75,70 76,90 77,119 78,30 82,10 83,40 84,10 86,20 87,40 88,40 89,129 90,30 91,30 98,10 99,10 100,10 101,30 102,50 103,20 113,60 114,60 115,299 116,50 117,20 126,40 127,70 128,60 129,10 130,20 137,10 138,20 139,359 140,229 141,189 142,40 143,99 144,10 150,30 151,99 152,159 153,50 154,119 155,10 164,20 165,40 166,449 167,2039 168,5149 169,9999 170,1319 171,80 177,10 178,50 179,10 180,30 182,20 194,20 195,20 196,60 210,10 211,5509 212,899 213,70 ##END=
9
1.327333
499.153595
0.001126
149.401993
0.005706
1.983805
2113-47-5
N-(2-phenylphenyl)acetamide;N-(2-phenylphenyl)ethanamide;2113-47-5;Acetamidobiphenyl;ST5446227;2'-Phenylacetanilide;2-Acetamidobiphenyl;2-Acetylaminobiphenyl;Acetamide, N-[1,1'-biphenyl]-2-yl-;Acetanilide, 2'-phenyl-;Acetanilide, o-phenyl-;N-(2-Biphenylyl)acetamide;NSC3158;WLN: 1VMR BR;4-12-00-03224 (Beilstein Handbook Reference);N-(1,1'-Biphenyl)-2-ylacetamide;Acetamide, N-(1,1'-biphenyl)-2-yl-;BRN 2805113;AI3-17602;NSC 3158;NSC50998;NSC 50998;Acetamide, N-(1,1'-biphenyl)-2-yl- (9CI);ZINC00250386
N-(2-phenylphenyl)acetamide
NIST_Full
0train
InChI=1S/C7H13N3/c8-4-7(5-10-9)3-6-1-2-6/h4-6H,1-3,8-9H2
TXUUYXNSCVWWJR-UHFFFAOYSA-N
[N][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N]
NC=C(CC1CC1)C=NN
C1CC1
C7H13N3
AAAAIAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAgEAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAIAABAAAAAAAAAEAAAAAAEAAAAAAAAAAIAAQAAgAAAAAAAAAAAAAAAAAAAAgAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAA==
10
23
10
23
1
0
139.110001
0.5736
64.400002
0.340927
3
2
3
0.571429
7
0.00627
156.234161
0.000723
82.44297
0.002777
3.949705
GDB10_2.2M_Full
0train
InChI=1S/C10H14/c1-3-9(8-4-5-8)10(2)6-7-10/h1,8-9H,4-7H2,2H3
PMOJPAULVUKYBA-UHFFFAOYSA-N
[C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Branch1][Ring1][C][#C][C][C][C][Ring1][Ring1]
CC1(CC1)C(C#C)C1CC1
C1CC1CC1CC1
C10H14
AgAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAACAAAAAAAAAAAAAAAAAAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAACEAAAAAAAEAAAAAAAAgABAAAEgAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAAAgAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAEAAA==
10
24
11
25
2
0
134.110001
2.4459
0
0.508767
0
0
2
0.8
5
0.024312
176.705215
0.000646
51.509773
0.002277
4.163874
GDB10_2.2M_Full
0train
InChI=1S/C8H15NO/c1-5-6-4-7(2,9-5)8(6,3)10/h5-6,9-10H,4H2,1-3H3
YIHBOHMDLKGMOQ-UHFFFAOYSA-N
[C][C][N][C][Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][Branch1][C][C][O]
CC1NC2(C)CC1C2(C)O
C1NC2CC1C2
C8H15NO
AAAAAAAQAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAgAAAAAAAAAAAAACAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAgAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAABAAAAAAAAAAAAAAAACAABAEAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
25
11
26
3
0
141.119995
0.5077
32.259998
0.514859
2
2
0
1
6
0.023952
175.341522
0.000696
126.722298
0.002694
5.721853
GDB10_2.2M_Full
0train
InChI=1S/C7H15NO2/c1-8-6-3-4-10-7(5-6)9-2/h6-8H,3-5H2,1-2H3
PGNNTHFPALFFIK-UHFFFAOYSA-N
[C][N][C][C][C][O][C][Branch1][Ring2][C][Ring1][=Branch1][O][C]
CNC1CCOC(C1)OC
C1CCOCC1
C7H15NO2
AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAABAAAEAAACAAAAAAAAAAAAAAAAAAAQAAAAAAgAAAAAAAAAAAEAAAkAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAQAQAAIAAAAAAAAIAAAAAAAEAAAAAAAAAAAAAgAAAAABAAAAAAAAACAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
25
10
25
1
0
145.110001
0.3573
30.49
0.608171
3
1
2
1
6
0.005713
87.606895
0.000629
116.986961
0.002793
3.518525
GDB10_2.2M_Full
0train
InChI=1S/C6H14N2O2/c1-3-4-7-5(2)6(9)8-10/h5,7,10H,3-4H2,1-2H3,(H,8,9)
FJPGCZJWINIYAD-UHFFFAOYSA-N
[C][C][C][N][C][Branch1][C][C][C][=Branch1][C][=O][N][O]
CCCNC(C)C(=O)NO
C6H14N2O2
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAIAAAAAAAAAAAAAAIAAEAABIBAAAAAAAAAAEAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAQAAAA==
10
24
9
23
0
0
146.110001
-0.1201
61.360001
0.382544
3
3
4
0.833333
7
0.005124
114.315445
0.000699
126.578682
0.00266
2.740084
GDB10_2.2M_Full
0train
InChI=1S/C8H9NO/c1-2-4-8-5-3-7(10)9(8)6-8/h2-5H,6H2,1H3
CXPNGEJXUFLURS-UHFFFAOYSA-N
[C][C][=C][C][C][N][Ring1][Ring1][C][=Branch1][C][=O][C][=C][Ring1][#Branch1]
CC=CC12CN1C(=O)C=C2
O=C1C=CC2CN12
C8H9NO
AAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAABAAAAAAAAAAAAAAACBAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAgAABAAAAAAABAAAAABAAAAAAAAAAAAAAAAIAAAgAAAAEAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAABAAAEAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAGAAAIAAAAA==
10
19
11
20
2
0
135.070007
0.7133
20.08
0.382801
1
0
1
0.375
6
0.011184
241.642151
0.000684
141.29097
0.002821
4.726846
GDB10_2.2M_Full
0train
InChI=1S/C11H17NS/c1-10(12-7-8-13)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3
GKRABYJWCXOEQF-UHFFFAOYSA-N
[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][S]
CC(Cc1ccccc1)NCCS
c1ccccc1
C11H17NS
AgAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAEAAIAAAAAAABAAAAAAAAAEAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAgQAAAEAAAAAAAAAAQAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQBABAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAQAAAAAAAABAAAAA==
13
30
13
30
1
1
195.110001
2.137
12.03
0.685982
2
2
5
0.454545
9
0.01846
222.791702
0.000915
97.892227
0.003949
2.476459
NIST_Full
0train
InChI=1S/C3H4O2S/c4-6(5)2-1-3-6/h1-2H,3H2
SYHFISYHXDUGDV-UHFFFAOYSA-N
[O][=S][=Branch1][C][=O][C][=C][C][Ring1][Branch1]
O=S1(=O)C=CC1
O=S1(=O)C=CC1
C3H4O2S
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAACAEAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6
10
6
10
1
0
103.989998
-0.0715
34.139999
0.43077
2
0
0
0.333333
4
0.004359
163.232224
0.000666
68.114288
0.001362
3.478672
7285-32-7
2H-thiete 1,1-dioxide;7285-32-7;2H-Thiete, 1,1-dioxide;NSC101857;Thiete 1,1-dioxide;Thiete sulfone;2H-Thiete-1,1-dioxide;NCIOpen2_001741
2H-thiete 1,1-dioxide
NIST_Full
0train
InChI=1S/C5H6N2O2/c1-2-3-5(7-6)9-4-8/h4H,6H2,1H3
ZYOZHCBRJONPSQ-UHFFFAOYSA-N
[C][C][#C][C][Branch1][Ring2][O][C][=O][=N][N]
CC#CC(OC=O)=NN
C5H6N2O2
AAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAAAAAAAAABAAABADAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAQAAAAAAAAAgAAAAAAAAAAAAAAAAAJCAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAQAAAAAAAAAAAAA==
9
15
8
14
0
0
126.040001
-0.5451
64.68
0.127993
4
1
1
0.2
7
0.003611
175.132355
0.000594
107.799118
0.002193
4.653424
GDB10_2.2M_Full
0train
InChI=1S/C9H13NO/c1-4-8-6(2)9(5-11)10-7(8)3/h5,10H,4H2,1-3H3
VHIKIUXLJPZNCA-UHFFFAOYSA-N
[C][C][C][=C][Branch1][C][C][NH1][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2][C]
CCc1c(C)[nH]c(C=O)c1C
c1cc[nH]c1
C9H13NO
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAQAAAAAAAAAAAAAAAAAAABQAAAAAQAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABAAAAABQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAggAAAAAAAAQAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAEAAAAAAAEAAACAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAA==
11
24
11
24
1
1
151.100006
2.00644
32.860001
0.644181
1
1
2
0.444444
##TITLE=4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carboxaldehyde ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=A.A.Kutin, Moscow, Russia ##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=6250-80-2 ##$NIST MASS SPEC NO=272036 ##MOLFORM=C9 H13 N O ##MW=151 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=33 ##LASTX=153 ##FIRSTY=6 ##MAXX=153 ##MINX=33 ##MAXY=9999 ##MINY=2 ##NPOINTS=76 ##PEAK TABLE=(XY..XY) 33,6 34,26 36,36 37,36 38,143 39,1111 40,553 41,1087 42,700 43,178 44,180 45,19 46,15 49,5 50,157 51,401 52,357 53,552 54,174 55,241 57,80 58,63 60,24 61,46 62,89 63,209 64,97 65,624 66,425 67,579 68,490 69,100 70,20 71,12 73,9 74,32 75,88 77,551 78,142 79,355 80,186 81,111 82,31 83,8 84,2 89,17 91,167 92,101 93,252 94,147 95,182 96,21 103,12 104,56 105,75 106,514 107,506 108,248 109,22 117,19 118,43 119,15 120,143 121,75 122,284 123,45 132,7 134,379 136,9999 137,766 138,30 148,84 150,715 151,3585 152,297 153,19 ##END=
7
0.258235
273.335266
0.00086
118.797485
0.003154
2.666619
6250-80-2
4-ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde;4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carboxaldehyde;6250-80-2;1H-Pyrrole-2-carboxaldehyde, 4-ethyl-3,5-dimethyl-;NSC81351;4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carboxaldehyde
4-ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
NIST_Full
0train
InChI=1S/C10H13NO6/c1-3-16-9(15)10(2)8(14)7(13)6(12)4-11-5-17-10/h5,8,14H,3-4H2,1-2H3
VASZZDMMKWRKAI-UHFFFAOYSA-N
[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=N][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring1][O][O]
CCOC(=O)C1(C)OC=NCC(=O)C(=O)C1O
O=C1CCOC=NCC1=O
C10H13NO6
AAAAAAAAAAAAAAEIAAAAAIAACgAAAAAAAAAAAABAAAAAABAAQAAABAAAAAACAAAEAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAABAEIAACAAAAAAAABgAAAAAAAAIAAAAECAAAAAAAAQAAAAEAAAAAAAAAAAAABAAgAAAAAEgAAAAAAAAAAAAAAAIAAAAAAAAAAAEAAAAIABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAABAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAQIA==
17
30
17
30
1
0
243.070007
-1.1342
102.260002
0.485814
7
1
2
0.6
11
0.142236
376.992401
0.00104
246.006516
0.006496
4.364979
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3
CRUILBNAQILVHZ-UHFFFAOYSA-N
[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C]
COc1cccc(OC)c1OC
c1ccccc1
C9H12O3
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAEAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAA==
12
24
12
24
1
1
168.080002
1.7124
27.690001
0.687263
3
0
3
0.333333
##TITLE=1,2,3-Trimethoxybenzene ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=NIST Mass Spectrometry Data Center ##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=634-36-6 ##$NIST MASS SPEC NO=333380 ##MOLFORM=C9 H12 O3 ##MW=168 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=14 ##LASTX=171 ##FIRSTY=20 ##MAXX=171 ##MINX=14 ##MAXY=9999 ##MINY=10 ##NPOINTS=94 ##PEAK TABLE=(XY..XY) 14,20 15,260 26,40 27,70 28,30 29,130 30,20 31,20 37,110 38,290 39,1932 40,100 41,190 42,30 43,90 45,40 47,10 49,70 50,601 51,1271 52,380 53,751 54,120 55,310 56,40 57,10 59,30 60,10 61,90 62,210 63,400 64,280 65,1401 66,360 67,420 68,60 69,100 73,10 74,80 75,60 76,200 77,1171 78,230 79,571 80,170 81,140 82,561 83,40 84,20 85,10 90,10 91,30 92,430 93,2993 94,370 95,3944 96,250 97,100 98,10 99,10 104,10 105,40 106,60 107,1191 108,1041 109,260 110,6126 111,420 112,40 119,10 120,40 121,140 122,270 123,140 125,4774 126,370 127,30 134,10 135,40 136,20 137,340 138,550 139,70 140,10 151,170 152,420 153,7497 154,671 155,70 165,10 168,9999 169,1021 170,110 171,10 ##END=
6
0.016132
235.700607
0.000917
87.434586
0.002728
1.364407
634-36-6
1,2,3-Trimethoxybenzene;634-36-6;NSC 10124;ST5406631;92159_FLUKA;AI3-02077;ZINC00152503;EINECS 211-207-2;137995_ALDRICH;Methylsyringol (VAN);1,2,3-Trimethoxybenzene;Benzene, 1,2,3-trimethoxy-;Methylsyringol;NSC10124;Pyrogallol trimethyl ether;Tri-O-methylpyrogallol
1,2,3-Trimethoxybenzene
NIST_Full
0train
InChI=1S/C6H7N3O/c1-2-5-7-4-3-6(8-5)9-10/h2-4,10H,1H2,(H,7,8,9)
RQYVQEHQEAOUFV-UHFFFAOYSA-N
[O][N][C][=C][C][=N][C][Branch1][Ring1][C][=C][=N][Ring1][Branch2]
ONC1=CC=NC(C=C)=N1
c1cncnc1
C6H7N3O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAgAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABAABAAABIAAAAAABAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAQAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAgAAEAgAAAgAAAAAAAAAAAAAAAAAAAAAAAA==
10
17
10
17
1
1
137.059998
0.9207
58.040001
0.594903
4
2
2
0
6
0.007453
236.189468
0.00074
131.356613
0.002866
3.419184
GDB10_2.2M_Full
0train
InChI=1S/C9H15N/c1-7-4-5-8-3-2-6-9(7,8)10/h3,7H,2,4-6,10H2,1H3
XZIBPDNKXSDBMQ-UHFFFAOYSA-N
[C][C][C][C][C][=C][C][C][C][Ring1][Branch2][Ring1][Branch1][N]
CC1CCC2=CCCC12N
C1=C2CCCC2CC1
C9H15N
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAgAAAgAEgAAAAAAAAAAAAAIAAQIAAAAAAAAAAAAAAAAAAAAACAAIAAAAAAAABAAAAAAAAAAAAAAAQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAQAAAAAIAAAAAAQAAAAAAAAAgAAAAAAAAAAEAAAAAAAAAAAAAQCAA==
10
25
11
26
2
0
137.119995
1.834
26.02
0.506386
1
1
0
0.777778
6
0.018238
183.167282
0.00072
80.568672
0.002681
4.188268
GDB10_2.2M_Full
0train
InChI=1S/C9H12O/c1-4-3-6-7-5(2)8(7)9(4)10-6/h3,5-9H,1-2H3
XDISKDLCWBBJBL-UHFFFAOYSA-N
[C][C][C][C][Ring1][Ring1][C][O][C][Ring1][Branch1][C][=C][Ring1][Branch1][C]
CC1C2C1C1OC2C=C1C
C1=CC2OC1C1CC21
C9H12O
AAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAgAAAAAAAQAAAAAAAAAAAAAAAAAgAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAACAAAAAAAAAAABAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAAAiAAAAAAAgAABAAAAAAAAAIAAAAAAA==
10
22
12
24
3
0
136.089996
1.5958
9.23
0.459458
1
0
0
0.777778
6
0.029922
218.768158
0.00078
112.793991
0.002912
5.714022
GDB10_2.2M_Full
0train
InChI=1S/C7H11NO2/c1-5-2-3-7(5)4-8-6(9)10-7/h5H,2-4H2,1H3,(H,8,9)
HCGSHLLIIMAIAB-UHFFFAOYSA-N
[C][C][C][C][C][Ring1][Ring2][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1]
CC1CCC11CNC(=O)O1
O=C1NCC2(CCC2)O1
C7H11NO2
AAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAEBAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAQAAAgAAAAAEgAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAQBACAAIAgAAAAAEBAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAQAAA==
10
21
11
22
2
0
141.080002
0.8949
38.330002
0.54383
2
1
0
0.857143
8
0.008104
190.045135
0.000708
139.892227
0.002837
4.611923
GDB10_2.2M_Full
0train
InChI=1S/C7H8N2/c1-3-6(2)7-4-8-9-5-7/h3-5H,1-2H2,(H,8,9)
AIKDEMYNLSUYBH-UHFFFAOYSA-N
[C][=C][C][=Branch1][C][=C][C][=C][N][N][=C][Ring1][Branch1]
C=CC(=C)C1=CNN=C1
c1cn[nH]c1
C7H8N2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAACAAADAAAAAAAAAAAAAAAAAAIAAAIAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAEAAAAAAAAAAAIAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABACAACAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
17
9
17
1
1
120.07
1.6089
28.68
0.58995
1
1
2
0
6
0.00543
208.829834
0.000729
88.425049
0.002415
3.542999
GDB10_2.2M_Full
0train
InChI=1S/C12H21NO3/c1-11(15)5-3-4-6-12(2)9(7-11)16-8-10(14)13-12/h9,15H,3-8H2,1-2H3,(H,13,14)
HJPMCRLZVHBEPL-UHFFFAOYSA-N
[C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][O][C][C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][Ring1][#C]
CC12CCCCC(C)(O)CC1OCC(=O)N2
O=C1COC2CCCCCCC2N1
C12H21NO3
AAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAgAAAABAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAoAAAAABAEAgBAAAAQAAAQAAAAAAAAAAIQAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAgQAAAAEgAAAAAAAAQAAAAABAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAQAAAAAEAAAAABQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
16
37
17
38
2
0
227.149994
0.9752
58.560001
0.648182
3
2
0
0.916667
10
1.15272
300.639008
0.00114
207.817032
0.006182
4.3219
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H6/c1-5-3-4-6(5)2/h3-4H,1-2H2
WHCRVRGGFVUMOK-UHFFFAOYSA-N
[C][=C][C][=C][C][Ring1][Ring2][=C]
C=C1C=CC1=C
C=C1C=CC1=C
C6H6
AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAQAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6
12
6
12
1
0
78.050003
1.6686
0
0.413132
0
0
0
0
3
0.005161
110.97374
0.000602
22.169926
0.001048
3.842971
5291-90-7
3,4-dimethylidenecyclobutene;3,4-dimethylenecyclobutene;5291-90-7;Cyclobutene, 3,4-bis(methylene)-;3,4-Dimethylenecyclobut-1-ene
3,4-dimethylidenecyclobutene
NIST_Full
0train
InChI=1S/C11H16O2/c1-4-10-5-7(2)11(6-12-10)8(3)9(10)13-11/h8-9H,2,4-6H2,1,3H3
SXWFJKUXTPUHPK-UHFFFAOYSA-N
[C][C][C][C][C][=Branch1][C][=C][C][Branch1][Branch1][C][O][Ring1][#Branch1][O][C][Ring1][=Branch2][C][Ring1][=Branch1][C]
CCC12CC(=C)C3(CO1)OC2C3C
C=C1CC2OCC13CC2O3
C11H16O2
AAIAAAgAAAAAAAEAAAAAAEAIAAACAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAACAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAoAAAAAEkAAAAAAAAAAACAAAAAAAAAAAAAAAQAAAAAAAAAAACAAgAAAgADEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAAA==
13
29
15
31
6
0
180.119995
1.899
18.459999
0.573699
2
0
1
0.818182
6
0.304619
281.81488
0.001016
159.944366
0.00449
6.504938
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H14O/c1-9-5-2-3-7(9)8(9)4-6-10/h2-3,7-8,10H,4-6H2,1H3
OPLRZIGRPXKULU-UHFFFAOYSA-N
[C][C][C][C][=C][C][Ring1][Branch1][C][Ring1][=Branch1][C][C][O]
CC12CC=CC1C2CCO
C1=CC2CC2C1
C9H14O
AAAAAIAAACAAAAEAAAAAAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAAAMAEAAAAAAAAAAAAAAAAgBAAAAEgAACAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
11
25
2
0
138.100006
1.581
20.23
0.574293
1
1
2
0.777778
6
0.01931
173.567078
0.000733
79.019547
0.003319
4.50529
GDB10_2.2M_Full
0train
InChI=1S/C10H14N6O/c1-6(13)15-9-4-7(14)8(2-3-11)16(9)10(17)5-12/h4H,2-3,11,14H2,1H3,(H2,13,15)
UKZMBZQSLLCPEU-UHFFFAOYSA-N
[C][C][Branch1][C][N][=N][C][=C][C][Branch1][C][N][=C][Branch1][Ring2][C][C][N][N][Ring1][=Branch2][C][=Branch1][C][=O][C][#N]
CC(N)=NC1=CC(N)=C(CCN)N1C(=O)C#N
c1cc[nH]c1
C10H14N6O
AAIAAAAAAAAAACEAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAgAAAIAAAAAACBABAAIgAAAAAAAAAAAgAAABAAACAQAAAAAAgAAAAAAIAAAAAAgAEAAEAAAAAACAAAAAJAAAAAAAAAAAIAAAAAAQAAAAAAAAAAAAAABABAAAAAAAAAAACAAAAAIAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAABAQAAAAAAAAAAAAAABAAAAAgAAAAAgAAAABAAAAAAAAAAAAAAAAA==
17
31
17
31
1
1
234.119995
-0.25612
136.210007
0.375828
6
3
3
0.3
11
0.065912
495.629791
0.001127
234.814255
0.006662
3.867882
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C12H23NO4/c1-4-11(2)5-6-12(13,10(14-3)17-11)9-7-15-8-16-9/h9-10H,4-8,13H2,1-3H3
FOPKIUUHRZNAEC-UHFFFAOYSA-N
[C][C][C][Branch1][C][C][C][C][C][Branch1][C][N][Branch1][Branch2][C][C][O][C][O][Ring1][Branch1][C][Branch1][Ring1][O][C][O][Ring1][#C]
CCC1(C)CCC(N)(C2COCO2)C(OC)O1
C1COCC(C2COCO2)C1
C12H23NO4
AAAAAAAAAAAAAgEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAEAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAAACAAASAAAIAAAAAAAAAAAwAAAEAAgAAAAAAAAAAAEAAAgAAAAAAAAACAAgAAAAAEkAAAAAAAABAAAAAAAQIAAAAAAAAAAAAAAAABAAAAAAAAEAAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAIAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAACAAAAAAAAAAAAAAAAAACAA==
17
40
18
41
2
0
245.160004
1.0084
62.939999
0.803635
5
1
3
1
9
0.549136
269.231232
0.001056
219.022812
0.007485
4.929243
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H3Cl2NS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H
QDZGJGWDGLHVNK-UHFFFAOYSA-N
[Cl][C][=C][C][=C][N][=C][Branch1][C][Cl][S][C][Ring1][=Branch1][=C][Ring1][#Branch2]
Clc1ccc2nc(Cl)sc2c1
c1ccc2scnc2c1
C7H3Cl2NS
AAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgggAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAACAAAAABAAABAAAAQAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
11
14
12
15
2
2
202.940002
3.6031
12.89
0.638275
2
0
0
0
##TITLE=Benzothiazole, 2,6-dichloro- ##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=3622-23-9 ##$NIST MASS SPEC NO=136645 ##MOLFORM=C7 H3 Cl2 N S ##MW=203 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=12 ##LASTX=209 ##FIRSTY=130 ##MAXX=209 ##MINX=12 ##MAXY=9999 ##MINY=24 ##NPOINTS=111 ##PEAK TABLE=(XY..XY) 12,130 13,24 24,51 25,148 26,279 27,49 32,202 33,46 35,624 36,411 37,1756 38,1542 39,407 40,29 44,516 45,1101 47,1092 48,180 49,1021 50,1182 51,630 52,29 53,658 56,172 57,549 58,360 59,38 60,410 61,1433 62,2187 63,3319 64,574 65,36 67,55 68,398 69,3552 70,477 71,1429 72,766 73,1218 74,1081 75,977 76,189 79,911 80,181 81,1368 82,1201 83,246 84,274 85,108 86,265 87,304 88,604 89,62 91,44 92,240 93,494 94,370 95,103 96,94 97,444 98,179 99,287 100,105 101,44 102,516 103,457 104,44 105,427 106,711 107,2559 108,314 109,213 110,87 111,28 112,36 115,58 116,128 117,39 118,95 119,25 120,128 121,25 124,341 125,29 126,128 129,65 131,67 133,1989 134,189 135,116 142,2309 143,228 144,860 145,101 146,49 156,106 158,57 167,159 168,1854 169,259 170,613 171,88 172,34 203,9999 204,1010 205,6624 206,545 207,1314 208,127 209,47 ##END=
9
0.248135
396.23996
0.000893
161.046463
0.003469
2.149897
3622-23-9
2,6-Dichloro-1,3-benzothiazole;3622-23-9;SB 01025;ZINC00164515;2,6-Dichlorobenzothiazole;EINECS 222-819-4;553670_ALDRICH;2,6-Dichloro-1,3-benzothiazole;Benzothiazole, 2,6-dichloro-
2,6-Dichloro-1,3-benzothiazole
NIST_Full
0train
InChI=1S/C18H19NO/c1-2-3-4-13-20-18-11-9-17(10-12-18)16-7-5-15(14-19)6-8-16/h5-12H,2-4,13H2,1H3
RDISTOCQRJJICR-UHFFFAOYSA-N
[C][C][C][C][C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][=C]
CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
c1ccc(-c2ccccc2)cc1
C18H19NO
ACAAAAQAAAAAAAEAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAACAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABACAAABAAAAAAAAAAABABAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAABAAAAgAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAABABAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAIAAAAAAAAQQAAAAAAAAAAAAAA==
20
39
21
40
2
2
265.149994
4.79428
33.02
0.703111
2
0
6
0.277778
##TITLE=[1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)- ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=P.A. Leclercq, Lab. Instrum. Anal., Eindhoven Univ. Technol., Netherlands ##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=52364-71-3 ##$NIST MASS SPEC NO=141816 ##MOLFORM=C18 H19 N O ##MW=265 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=27 ##LASTX=266 ##FIRSTY=549 ##MAXX=266 ##MINX=27 ##MAXY=9999 ##MINY=159 ##NPOINTS=17 ##PEAK TABLE=(XY..XY) 27,549 29,1029 39,489 41,919 43,2129 55,439 71,319 139,339 140,739 151,389 166,739 177,159 178,209 195,9999 196,1509 265,849 266,179 ##END=
11
5.968739
563.862366
0.001252
138.833328
0.008451
1.640562
52364-71-3
4-(4-pentoxyphenyl)benzonitrile;4-(4-amoxyphenyl)benzonitrile;52364-71-3;4′-(Pentyloxy)-4-biphenylcarbonitrile;(1,1'-Biphenyl)-4-carbonitrile, 4'-(pentyloxy)-;4'-(Pentyloxy)(1,1'-biphenyl)-4-carbonitrile;4'-(Pentyloxy)-(1,1'-biphenyl)-4-carbonitrile;4-Amyloxycyanodiphenyl;4-Cyano-4'-pentoxybiphenyl;5COB;5OCB;BRN 2215500;D 105;D 105 (stationary phase);EINECS 257-875-9;M 15 (liquid crystal);NZh K 1;Ro CB 5315;m 15;4'-(Pentyloxy)[1,1'-biphenyl]-4-carbonitrile;SBB008639;[1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-;ZINC02023190;4-Cyano-4'-pentyloxybiphenyl;FR-2357;328529_ALDRICH
4-(4-pentoxyphenyl)benzonitrile
NIST_Full
0train
InChI=1S/C11H17NO5/c1-3-7-8(13)17-11(9(14)15)6-16-5-4-12-10(7,11)2/h7,12H,3-6H2,1-2H3,(H,14,15)
BAVPCQVAXJGHKK-UHFFFAOYSA-N
[C][C][C][C][=Branch1][C][=O][O][C][Branch1][N][C][O][C][C][N][C][Ring1][O][Ring1][#Branch1][C][C][Branch1][C][O][=O]
CCC1C(=O)OC2(COCCNC12C)C(O)=O
O=C1CC2NCCOCC2O1
C11H17NO5
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAABCAAAAAAAAAAAAAAAQAACBAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAIAAACAAAAAAAAAAAAAAAGAAIEAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAgAAAAAAAAAAAAAAQQAAAAABCQQAAAIAAAAAACAABAAAAACBAAAAEAAAAAAAAAAAAAAAAAAEAAAAACAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAABAAAAAAAAAAAAA==
17
34
18
35
2
0
243.110001
-0.2287
84.860001
0.651703
5
2
2
0.818182
10
0.80944
355.770966
0.001294
222.232071
0.0066
4.639319
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H10O3/c1-6-4-7(9,5-8)2-3-10-6/h2-3,8-9H,1,4-5H2
QNCXCCQMLSCABM-UHFFFAOYSA-N
[O][C][C][Branch1][C][O][C][C][=Branch1][C][=C][O][C][=C][Ring1][Branch2]
OCC1(O)CC(=C)OC=C1
C=C1CCC=CO1
C7H10O3
AAAAAAgAAAAAAAEAACAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAEAAEEAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABBABAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAEAAAAAAA==
10
20
10
20
1
0
142.059998
0.1575
49.689999
0.547862
3
2
1
0.428571
6
0.007121
173.690033
0.000639
123.189476
0.002759
4.835983
GDB10_2.2M_Full
0train
InChI=1S/C13H20O4/c1-4-9-7-12(2)5-8(10(14)17-9)6-13(3,16)11(12)15/h8-9,16H,4-7H2,1-3H3
QSHPCEKDNPWFGY-UHFFFAOYSA-N
[C][C][C][C][C][Branch1][C][C][C][C][Branch1][=N][C][C][Branch1][C][C][Branch1][C][O][C][Ring1][=Branch2][=O][C][=Branch1][C][=O][O][Ring1][#C]
CCC1CC2(C)CC(CC(C)(O)C2=O)C(=O)O1
O=C1CCC2CC1CCOC2=O
C13H20O4
AAACAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAABAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAIAAAAAEAAAAABAEAgAAAAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAIAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABCAAAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAABAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAQAEAAAACAA==
17
37
18
38
2
0
240.139999
1.4483
63.599998
0.704502
4
1
1
0.846154
9
2.057328
360.430969
0.00105
192.114288
0.006667
5.243618
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H11N3/c1-6(8-2)7-3-9-5-10-4-7/h3-6,8H,1-2H3
YITZRWJMWKHEFE-UHFFFAOYSA-N
[C][N][C][Branch1][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1]
CNC(C)C1=CN=CN=C1
c1cncnc1
C7H11N3
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAIAEAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAgABAAAAAAAEAAAAAAAAAAAAAAAACAAAAAAAAAAAAIAAAIAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAABAAAAAAAAAA==
10
21
10
21
1
1
137.100006
0.757
37.810001
0.653474
3
1
2
0.428571
8
0.004622
185.302521
0.000702
83.594978
0.002342
2.885224
GDB10_2.2M_Full
0train
InChI=1S/C15H24N6O2S2/c1-15(2,3)13-18-14(24-19-13)17-11-5-7-21(8-6-11)25(22,23)12-9-16-20(4)10-12/h9-11H,5-8H2,1-4H3,(H,17,18,19)
GZUQHPWBGKHUIL-UHFFFAOYSA-N
[C][N][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][NH1][S][Ring1][=Branch2][C][C][Ring1][S][C][=N][Ring2][Ring1][Branch2]
Cn1cc(S(=O)(=O)N2CCC(N=c3nc(C(C)(C)C)[nH]s3)CC2)cn1
O=S(=O)(c1cn[nH]c1)N1CCC(N=c2nc[nH]s2)CC1
C15H24N6O2S2
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25
49
27
51
3
2
384.140015
1.2562
96.239998
0.861417
7
1
3
0.666667
18
17.662266
894.841919
0.001619
341.143158
0.013357
3.471206
PubChem_0-1000Da_Random_Sample_100k
0train
InChI=1S/C5H4N4S/c1-5(2-6)3-4(7-5)9-10-8-3/h1H3,(H,7,9)
RREWJZFDRIBZAB-UHFFFAOYSA-N
[C][C][Branch1][O][N][C][=N][S][N][=C][Ring1][#Branch1][Ring1][Branch1][C][#N]
CC1(NC2=NSN=C12)C#N
C1Nc2nsnc21
C5H4N4S
AAAAAAAAAAAAAAAAAAAAhAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAADAAAAAAAAAAAAIAAAADAAAAAAAAAAAAAAAAQAAAAAAAAgAAAAAAAAAAAAAAAAAAAEgAAAAAAAAQAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABABAAAAAAAQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAABAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAA==
10
14
11
15
2
1
152.020004
0.70238
61.599998
0.594112
5
1
0
0.4
8
0.575786
311.692993
0.000942
158.96463
0.002885
4.892584
GDB10_2.2M_Full
0train
InChI=1S/C6H13N3O/c1-8-5-2-6(7,4-10)3-9-5/h10H,2-4,7H2,1H3,(H,8,9)
JXQBCUHPDFBURK-UHFFFAOYSA-N
[C][N][=C][C][C][Branch1][C][N][Branch1][Ring1][C][O][C][N][Ring1][Branch2]
CN=C1CC(N)(CO)CN1
N=C1CCCN1
C6H13N3O
AAAAAAAAAAAAAAEAAAAAAAAgAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAkAAAAAAAAAAAAAAAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAIAAAAABAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAgAAAAAAAACAAAAAAAAAEAAACAAAEAAAAAAAAAAAAAAAAAAACAA==
10
23
10
23
1
0
143.110001
-1.3022
70.639999
0.426945
3
3
1
0.833333
7
0.006678
157.071915
0.000744
120.729057
0.002778
4.918665
GDB10_2.2M_Full
0train
InChI=1S/C13H12O3/c1-7-10-2-3-16-13(10)9(6-14)4-8-5-12(8,13)11(7)15/h4,6,8H,2-3,5H2,1H3
XXIHMILQGSUYAT-UHFFFAOYSA-N
[C][C][=C][C][C][O][C][Ring1][Branch1][C][Branch1][Ring1][C][=O][=C][C][C][C][Ring1][Branch2][Ring1][Ring1][C][Ring1][=C][=O]
CC1=C2CCOC22C(C=O)=CC3CC23C1=O
O=C1C=C2CCOC23C=CC2CC123
C13H12O3
JAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAABAEAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQEAAAEAAAAAAAAAQAAoAAAAAkhAAACAAAAAAAAAABAAAAAAAAAAAAAAAAgAAAAABAaAAAAAAAAAAABAAAAgAAAAAAAAAAAAAAAIAAAAAACAAAAAAAAAAAAAAAAAAAAAAAgAAAAAEAAQAAAAAAAIIAAAAAAAAAAAAAgAAAAAAAABAAAAAAAAAAAAAAAAAAA==
16
28
19
31
4
0
216.080002
1.1899
43.369999
0.618262
3
0
1
0.538462
9
4.072074
513.270752
0.001161
194.944366
0.006255
5.825473
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H14O/c1-6(2)9-5-10-8(4)7(9)3/h8H,1,5H2,2-4H3
FQSASHUQGSWSFH-UHFFFAOYSA-N
[C][C][O][C][C][Branch1][=Branch1][C][Branch1][C][C][=C][=C][Ring1][Branch2][C]
CC1OCC(C(C)=C)=C1C
C1=CCOC1
C9H14O
AAAAAAAAAAAAAAABAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAQIAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAIQIAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAEoAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAEAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
10
24
1
0
138.100006
2.2977
9.23
0.539905
1
0
1
0.555556
6
0.010737
188.904953
0.000694
88.849625
0.002717
4.081697
GDB10_2.2M_Full
0train
InChI=1S/C8H10O2/c1-4-8(5-2)7(3)10-6-9/h1,6,8H,3,5H2,2H3
PGSQDMWLMJGASW-UHFFFAOYSA-N
[C][C][C][Branch1][Ring1][C][#C][C][=Branch1][C][=C][O][C][=O]
CCC(C#C)C(=C)OC=O
C8H10O2
AgAAAQAAAAIAAAEAAAAAAAAAAAAAAAAAAAAAAAACAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAQAAAAAAAAAAABAAABADABAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAACAAAAAAAAEAAAAAQAEAAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
9
19
0
0
138.070007
1.3325
26.299999
0.332601
2
0
4
0.375
8
0.356978
164.586624
0.000822
89.604515
0.002669
4.549089
GDB10_2.2M_Full
0train
InChI=1S/C9H12O/c1-6-2-7-4-9(10)5-8(7)3-6/h2-3,6,9-10H,4-5H2,1H3
ACLUYCRTHAPXEW-UHFFFAOYSA-N
[C][C][C][=C][C][C][Branch1][C][O][C][C][Ring1][=Branch1][=C][Ring1][=Branch2]
CC1C=C2CC(O)CC2=C1
C1=C2CCCC2=CC1
C9H12O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAQEAAAAAAAAAAAAAAAAgAAAAAAgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAIAQAAAAAAAAAAAAAAAAAA==
10
22
11
23
2
0
136.089996
1.6436
20.23
0.536463
1
1
0
0.555556
6
0.026748
190.768158
0.000689
49.849625
0.002257
4.029285
GDB10_2.2M_Full
0train
InChI=1S/C9H11N/c1-3-7-6-8-4-5-9(7,2)10-8/h3-6,8,10H,1H2,2H3
SEVKNVVLGLHHQN-UHFFFAOYSA-N
[C][C][N][C][Branch1][Branch1][C][=C][Ring1][Branch1][C][=C][Ring1][#Branch1][C][=C]
CC12NC(C=C1)C=C2C=C
C1=CC2C=CC1N2
C9H11N
AAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgBAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAgAAgAAEgAACAAAAAQAAAAAAAAAAAAAAAAAAQAAACAABEAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAABAAAAAAAAAAAAAAAAAAA==
10
21
11
22
2
0
133.089996
1.3991
12.03
0.533019
1
1
1
0.333333
5
0.019506
237.112823
0.000752
112.477188
0.002803
6.100258
GDB10_2.2M_Full
0train
InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
BWVAOONFBYYRHY-UHFFFAOYSA-N
[O][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2]
OCc1ccc(CO)cc1
c1ccccc1
C8H10O2
AAAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
10
20
1
1
138.070007
0.6712
40.459999
0.630253
2
2
2
0.25
##TITLE=1,4-Benzenedimethanol ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-4695 ##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=589-29-7 ##$NIST MASS SPEC NO=233540 ##MOLFORM=C8 H10 O2 ##MW=138 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=14 ##LASTX=140 ##FIRSTY=40 ##MAXX=140 ##MINX=14 ##MAXY=9999 ##MINY=10 ##NPOINTS=101 ##PEAK TABLE=(XY..XY) 14,40 15,20 16,10 18,10 26,70 27,519 28,209 29,589 30,50 31,1239 32,30 36,20 37,109 38,219 39,1089 40,129 41,359 42,20 43,119 44,50 45,50 46,20 47,139 48,10 49,70 50,649 51,1369 52,429 53,559 54,40 55,179 56,10 57,20 58,10 59,50 60,189 61,99 62,239 63,609 64,149 65,839 66,129 67,80 68,119 69,20 70,10 71,10 72,10 73,50 74,229 75,159 76,169 77,4459 78,989 79,9999 80,709 81,169 82,20 83,20 84,10 85,40 86,60 87,50 88,10 89,819 90,319 91,4599 92,3159 93,449 94,60 95,30 97,10 98,10 99,10 101,10 102,80 103,429 104,709 105,279 106,80 107,9229 108,899 109,90 110,10 114,10 115,10 117,10 118,40 119,659 120,649 121,289 122,50 123,10 133,70 134,80 135,199 136,159 137,739 138,4729 139,439 140,40 ##END=
6
0.402554
167.917496
0.000851
32.339851
0.001843
1.520273
589-29-7
[4-(hydroxymethyl)phenyl]methanol;(4-methylolphenyl)methanol;589-29-7;ZINC00388163;SBB008468;AI3-25222;EINECS 209-641-2;NSC 5097;alpha,alpha'-Dihydroxy-p-xylene;alpha,alpha'-p-Xylenediol;p-Phenylenedimethanol;.alpha.,.alpha.'-Dihydroxy-p-xylene;.alpha.,.alpha.'-p-Xylenediol;1,4-Benzenedimethanol;1,4-Bis(hydroxymethyl)benzene;1,4-Dimethylolbenzene;1,4-Xylylene glycol;NSC5097;Terephthalyl alcohol;p-(Hydroxymethyl)benzyl alcohol;p-Benzenedimethanol;p-Bis(hydroxymethyl)benzene;p-Xylene glycol;p-Xylene-.alpha.,.alpha.'-diol;p-Xylyl alcohol;p-Xylylene glycol;p-Xylylene-.alpha.,.alpha.'-diol;p-Xylylenediol;B3000_ALDRICH;12573_FLUKA;p-Phenylene dicarbinol;p-Xylene-alpha,alpha′-diol;p-Xylylene dialcohol;p-Xylene-alpha,alpha'-diol (8CI);FR-2104;p-Xylylene-alpha,alpha'-diol;1,4-phenylenedimethanol;InChI=1/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H
[4-(hydroxymethyl)phenyl]methanol
NIST_Full
0train
InChI=1S/C6H9N3O/c1-7-9-3-5-2-6(10)4-8-5/h2-4,7,9-10H,1H3
BONSBLWUMKEJPO-UHFFFAOYSA-N
[C][N][N][C][=C][C][=C][Branch1][C][O][C][=N][Ring1][=Branch1]
CNNC=C1C=C(O)C=N1
C=C1C=CC=N1
C6H9N3O
AAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAAIAAAAAAAAAIAQAAAAAAAAAAAAAAAAAAAABAQAAAAAAAAAAAAAAAAIEAAAAAAAAAAAAABAAAAAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAEAQAAAAAAAAAAAABAAAAAAAAIAAAAAAAAAAAAABAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
10
19
1
0
139.070007
0.0781
56.650002
0.474666
4
3
2
0.166667
8
0.004793
205.038467
0.000674
135.222534
0.002804
4.184213
GDB10_2.2M_Full
0train
InChI=1S/C8H15NO/c1-3-9-8(4-5-8)7(2)6-10-7/h9H,3-6H2,1-2H3
ZTUQQSKJERCPSU-UHFFFAOYSA-N
[C][C][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Branch1][C][C][C][O][Ring1][Ring2]
CCNC1(CC1)C1(C)CO1
C1CC1C1CO1
C8H15NO
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAIAAAAAEgAAAAgAAEAAAAAAAQQAAAAAAAAAAQAAAAAABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAACAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==
10
25
11
26
2
0
141.119995
0.9174
24.559999
0.590924
2
1
3
1
7
0.011565
147.336578
0.000722
109.627563
0.002567
4.068452
GDB10_2.2M_Full
0train
InChI=1S/C7H11NO2/c1-2-6(7(10)5-9)8-3-4-8/h2,6,9H,1,3-5H2
LYAVNYMBXWZEIA-UHFFFAOYSA-N
[O][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][=C][N][C][C][Ring1][Ring1]
OCC(=O)C(C=C)N1CC1
C1CN1
C7H11NO2
AgAABAAAAAAAAAEAAAAAAAAAAAAAAIAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAgAAAAAAAAIAIAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAACAAAAAAIACAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
10
21
10
21
1
0
141.080002
-0.582
40.310001
0.420304
3
1
4
0.571429
8
0.004994
151.685089
0.000629
107.64711
0.00247
3.709523
GDB10_2.2M_Full
0train
InChI=1S/C10H14FN3O2S/c1-5(12)4-7(15)14(3)10-8(16)6(2)9(11)17-13-10/h5H,4,12H2,1-3H3
BNHBHAYUFBKGLP-UHFFFAOYSA-N
[C][C][Branch1][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][S][C][Branch1][C][F][=C][Branch1][C][C][C][Ring1][Branch2][=O]
CC(N)CC(=O)N(C)C1=NSC(F)=C(C)C1=O
O=c1ccsnc1
C10H14FN3O2S
AgAAAAAAQAAAAAEAAAAABAAAAAAAAAAAAAAAAAAAABAIAAAIAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAQgAAAAAIAAAAAAAAAAAAAABAAACAAACACAAAAAAAAAAAAEAIAAAAAAgBAAAAACAAAAAAAAAACAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAgKAAAAAAAAAEAAQAAAAAAEAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAgAAAAAAAAAAABAAEAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAgAAEAAAAAAAAAAAAgAAAAAA==
17
31
17
31
1
1
259.079987
0.65092
76.290001
0.864388
5
1
3
0.5
13
0.022555
486.929626
0.000978
237.412674
0.006632
3.854945
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H7NO2/c8-7(10)5-2-1-3-6(9)4-5/h1-4,9H,(H2,8,10)
NGMMGKYJUWYIIG-UHFFFAOYSA-N
[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
NC(=O)C1=CC=CC(O)=C1
c1ccccc1
C7H7NO2
AAAAAAAAAAACAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAgAEAAAAAAAAAAAAIAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAACAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAACAAAAAAAAAA==
10
17
10
17
1
1
137.050003
0.4911
63.32
0.591271
2
2
1
0
7
0.008517
257.537964
0.000803
117.663406
0.002801
1.610157
618-49-5
3-hydroxybenzamide;618-49-5;3-HYDROXY-BENZOIC ACID,AMIDE;3-hydroxybenzamide;InChI=1/C7H7NO2/c8-7(10)5-2-1-3-6(9)4-5/h1-4,9H,(H2,8,10;benzamide, 3-hydroxy-;Oprea1_435073;NSC379289
3-hydroxybenzamide
GDB10_2.2M_Full
0train
InChI=1S/C12H20O5/c1-3-12(2,5-7-17-9-14)11(16)8-10(15)4-6-13/h6,9-10,15H,3-5,7-8H2,1-2H3
FEJIGMOLZXYOGM-UHFFFAOYSA-N
[C][C][C][Branch1][C][C][Branch1][=Branch1][C][C][O][C][=O][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][=O]
CCC(C)(CCOC=O)C(=O)CC(O)CC=O
C12H20O5
AiAAAAAAAAAAAAEAAAAEIABAAEQAAAAAAAAAAAgAAAAAAACAwAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAAAAAAAAAIAAQAIEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAgAAAAAAgAAAAAACIAAAAAAAAAAAAAIAAAEAAAAEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAgAAABAAA==
17
37
16
36
0
0
244.130005
0.8749
80.669998
0.45541
5
1
10
0.75
9
0.062042
263.621613
0.001042
171.20903
0.006605
4.249748
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H10O2/c1-2-7(8)3-5-9-6-4-7/h2-3,5,8H,1,4,6H2
YEDLUCSUZBXTKB-UHFFFAOYSA-N
[O][C][Branch1][Branch2][C][C][O][C][=C][Ring1][=Branch1][C][=C]
OC1(CCOC=C1)C=C
C1=COCCC1
C7H10O2
AACAAAABAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAhAAAAAAIAAAAAAABEAAABAAAABAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAABAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAA==
9
19
9
19
1
0
126.07
0.8375
29.459999
0.527343
2
1
1
0.428571
6
0.005412
139.851578
0.000689
86.019547
0.002307
4.83487
GDB10_2.2M_Full
0train
InChI=1S/C6H12N2O2/c1-3-7-4-5-8(10-2)6(7)9/h3-5H2,1-2H3
HODJYABGMDIBSH-UHFFFAOYSA-N
[C][C][N][C][C][N][Branch1][Ring1][O][C][C][Ring1][#Branch1][=O]
CCN1CCN(OC)C1=O
O=C1NCCN1
C6H12N2O2
AAAAAAQAAAAQAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAABAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAECAAAAAAAAAAIAAAAAAAAAAAwAAAAIAAIAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAg==
10
22
10
22
1
0
144.089996
0.3053
32.779999
0.558262
2
0
2
0.833333
7
0.006362
123.709503
0.000677
157.469284
0.002635
3.039039
GDB10_2.2M_Full
0train
InChI=1S/C7H13NO2/c1-4-6(7(4,3)10)8-5(2)9/h4,6,10H,1-3H3,(H,8,9)
BPMDKFLRJVJUCA-UHFFFAOYSA-N
[C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][#Branch1][Branch1][C][C][O]
CC1C(NC(C)=O)C1(C)O
C1CC1
C7H13NO2
AAAAAgAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAoAAAAAEgAAAAAAAAAAAAAABQAAAAAAAAAAAAAAAAAABAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAABAAA==
10
23
10
23
1
0
143.089996
-0.1082
49.330002
0.537865
2
2
1
0.857143
7
0.006101
170.444916
0.000678
132.232071
0.002601
3.658862
GDB10_2.2M_Full
0train
InChI=1S/C12H23N3O/c1-3-15-7-11(15)12(13-2)14-10-6-4-5-9(10)8-16/h9-11,16H,3-8H2,1-2H3,(H,13,14)
KOBYOVVQJGLZJW-UHFFFAOYSA-N
[C][C][N][C][C][Ring1][Ring1][C][Branch1][Ring1][N][C][=N][C][C][C][C][C][Ring1][Branch1][C][O]
CCN1CC1C(NC)=NC1CCCC1CO
C(=NC1CCCC1)C1CN1
C12H23N3O
EAAAAAQAAAAAAAEAAAAAAAAAAAAAAAAIAAAAQAQAgAAAAAAAQAAAAAAAAAIIAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAIIAQAAAAAAIAAAAAAAAAAAAAEAAAAAECAAAAAAAAAAAAAAAgQAAAAggAAAAAAAAAQAAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAIAEAAAgAAAAAAAAAAEAAAAAAAAAAAAAAEAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAQAQAAA==
16
39
17
40
2
0
225.179993
0.4694
47.630001
0.415252
3
2
4
0.916667
11
0.211801
266.989502
0.001066
195.30098
0.00623
4.495802
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C4H3O2/c5-3-1-2-4-6/h3,5-6H
GARJMWDCMOOQQO-UHFFFAOYSA-N
[O][CH0][=C][=C][=C][O]
O[C]=C=C=CO
C4H3O2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAQAAAAAAAAAQAIAIAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAABAAAABABAAAAAAAAIAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAA==
6
9
5
8
0
0
83.010002
0.68699
40.459999
0.333814
2
2
0
0
4
0.004512
88.716492
0.000607
55.01955
0.001425
5.861234
RAD-6
0train
InChI=1S/C7H6O2/c1-3-6(5-8)7(9)4-2/h1-2,6,8H,5H2
FHYUHOCLBAWWNB-UHFFFAOYSA-N
[O][C][C][Branch1][Ring1][C][#C][C][=Branch1][C][=O][C][#C]
OCC(C#C)C(=O)C#C
C7H6O2
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9
15
8
14
0
0
122.040001
-0.5696
37.299999
0.393151
2
1
2
0.285714
5
0.004753
180.073288
0.000587
82.264664
0.002165
4.608233
GDB10_2.2M_Full
0train
InChI=1S/C7H7N3/c1-6-2-3-7(10-6)9-5-4-8/h2-3H,1,5H2,(H,9,10)
AVNQTJSPTXKDPQ-UHFFFAOYSA-N
[C][=C][C][=C][C][Branch1][Branch1][N][C][C][#N][=N][Ring1][=Branch2]
C=C1C=CC(NCC#N)=N1
C=C1C=CC=N1
C7H7N3
AAAAAAgAAAAAAAEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAIABAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAgAAAAIAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABABAAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAgAAAAAAAAAAAAAAAAAAAAEAAAQAAA==
10
17
10
17
1
0
133.059998
0.58158
48.18
0.531755
3
1
1
0.142857
7
0.005274
242.067062
0.000783
130.068909
0.002846
4.220189
GDB10_2.2M_Full
0train
InChI=1S/C6H7NO3/c8-3-1-7-2-4(9)6(10)5(3)7/h5-6,10H,1-2H2
HDRUPTXRNRBAPR-UHFFFAOYSA-N
[O][C][C][N][Branch1][=Branch1][C][C][Ring1][Ring2][=O][C][C][Ring1][Branch2][=O]
OC1C2N(CC2=O)CC1=O
O=C1CC2C(=O)CN2C1
C6H7NO3
AAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAAQAAAAAAAAAAAAgAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAABAAAAAAAAAAAA==
10
17
11
18
2
0
141.039993
-1.8167
57.610001
0.431425
4
1
0
0.666667
6
0.012255
213.038467
0.000747
150.156891
0.002777
4.198812
GDB10_2.2M_Full
0train
InChI=1S/C8H14O2/c1-8(2,6-9)4-3-7-5-10-7/h3-4,7,9H,5-6H2,1-2H3
GXQBXQZGZHJTPF-UHFFFAOYSA-N
[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][=C][C][C][O][Ring1][Ring1]
CC(C)(CO)C=CC1CO1
C1CO1
C8H14O2
AAAAAAAAAAAAAAEAAAAMAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAEAAABAAAAAAAAAAAAAAAAAAIQBAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAACAEAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAAAAAAAAAAAA==
10
24
10
24
1
0
142.100006
0.9599
32.759998
0.469987
2
1
3
0.75
6
0.006917
134.193024
0.000635
93.359398
0.002522
3.980955
GDB10_2.2M_Full
0train
InChI=1S/C7H10O3/c8-6-3-10-7(9)5-1-4(6)2-5/h4-6,8H,1-3H2
MJYWWGYVMBWGIA-UHFFFAOYSA-N
[O][C][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][Ring1][Ring2]
OC1COC(=O)C2CC1C2
O=C1OCCC2CC1C2
C7H10O3
AAAAAAAIAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAQAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAIAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAEAAIAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAgQAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAEAAAAAAA==
10
20
11
21
3
0
142.059998
-0.0697
46.529999
0.48146
3
1
0
0.857143
6
0.015857
157.479263
0.000828
104.529327
0.002586
4.265925
GDB10_2.2M_Full
0train
InChI=1S/C8H13NO/c1-3-8(9)6-4-5-7-10-2/h1,4-5,8H,6-7,9H2,2H3
KMGFHPAQLYJOOG-UHFFFAOYSA-N
[C][O][C][C][=C][C][C][Branch1][C][N][C][#C]
COCC=CCC(N)C#C
C8H13NO
AgAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAABEDAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAABQACAAAAAAAAEAAAAAgAAAAAAAAAgAAAAAAAAAAAAAIIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAgAAAEAAAAAAAAAAA==
10
23
9
22
0
0
139.100006
0.5396
35.25
0.455484
2
1
4
0.5
8
0.004448
134.683243
0.000635
88.418297
0.002611
4.06068
GDB10_2.2M_Full
0train
InChI=1S/C6H11N3O/c1-2-6(10)9-4-3-5(7)8/h3-4H,2H2,1H3,(H3,7,8)(H,9,10)
RNTSPPXFLJIEMH-UHFFFAOYSA-N
[C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=N]
CCC(=O)NC=CC(N)=N
C6H11N3O
AAAAgAACAAAAQAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAEAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAACAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAQAAAAAAAAAAAAEAAAAAAAAAAAAAgAAAAAAAQAAACAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
10
21
9
20
0
0
141.089996
-0.03773
78.970001
0.380674
2
3
3
0.333333
7
0.00485
171.831741
0.000712
113.594978
0.002769
3.537219
GDB10_2.2M_Full
0train
InChI=1S/C12H19N3O2/c1-11(2,8-9(13)17-7-15-8)12(10(14)16)5-3-4-6-12/h7H,3-6,13H2,1-2H3,(H2,14,16)
KKOJQQVQGZBTLZ-UHFFFAOYSA-N
[C][C][Branch1][C][C][Branch1][O][C][=C][Branch1][C][N][O][C][=N][Ring1][=Branch1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O]
CC(C)(C1=C(N)OC=N1)C1(CCCC1)C(N)=O
c1nc(CC2CCCC2)co1
C12H19N3O2
AAgAAAAAAAAAAAAIAAAEAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAACBAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAAEEgAAAAAAAAAAAAAAAAQIAAAAAAAEAAIIAgAAAAAAAAAAAAIAAAAAABAAAAAAAAAAABACAAAAAAAAAAABAAAAAAAAAAAAAAAAQgAgAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAABAAAAAAAAAAAAAA==
17
36
18
37
2
1
237.149994
1.5801
95.139999
0.833841
4
2
3
0.666667
11
1.525017
430.714081
0.001168
185.255127
0.005757
3.551302
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H8O3/c1-3-7(9,5(2)8)6-4-10-6/h1,6,9H,4H2,2H3
DPACCTMLLVMHOI-UHFFFAOYSA-N
[C][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][Ring1][C][#C][C][C][O][Ring1][Ring1]
CC(=O)C(O)(C#C)C1CO1
C1CO1
C7H8O3
AAAAAAAAAEAABAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEABAAAQAAAAAAABAAAAAAAAIQAAAAAAAAAAAAIAAAACEAAAAAAAEAAAAAAAAoAAAAAAgAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAgCAAAAAAAAAAAAgAAAAAAAA==
10
18
10
18
1
0
140.050003
-0.6615
49.830002
0.40887
3
1
2
0.571429
6
0.447481
199.386978
0.00082
121.774437
0.002568
4.543089
GDB10_2.2M_Full
0train
InChI=1S/C6H11N3O/c1-5-2-3-6(4-7-10)9-8-5/h4-5,8,10H,2-3H2,1H3
HAHOFSDRGRCALC-UHFFFAOYSA-N
[C][C][C][C][C][Branch1][Ring2][C][=N][O][=N][N][Ring1][=Branch2]
CC1CCC(C=NO)=NN1
C1=NNCCC1
C6H11N3O
AAACAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAgAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAABQAAQAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgEAAAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAgAAAACAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAFAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAAAAA==
10
21
10
21
1
0
141.089996
0.5743
56.98
0.318505
4
2
1
0.666667
8
0.005288
164.37587
0.000651
131.376175
0.002859
4.533623
GDB10_2.2M_Full
0train
InChI=1S/C7H11N3/c1-6(9)3-4-7(2)10-5-8/h5-6H,2,9H2,1H3,(H2,8,10)
CNRNKHTTWXIDLO-UHFFFAOYSA-N
[C][C][Branch1][C][N][C][#C][C][=Branch1][C][=C][N][C][=N]
CC(N)C#CC(=C)NC=N
C7H11N3
AgCAAAAAAAAAAIAAAAAAAAAAAAAAAAAAggAAAAAgAAAAAAAICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEABABAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAEAAAAAAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAABAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAIAAAAAAAAAAAAAA==
10
21
9
20
0
0
137.100006
0.04737
61.900002
0.28586
2
3
2
0.285714
7
0.543029
182.763245
0.000881
105.425049
0.004555
5.279602
GDB10_2.2M_Full
0train
InChI=1S/C13H24N2OS/c1-7-10(14)13(6,12(3,4)5)15-11-16-8-9(2)17-11/h8,10H,7,14H2,1-6H3
BBXUCBANZSWZIL-UHFFFAOYSA-N
[C][C][C][Branch1][C][N][C][Branch1][C][C][Branch1][N][N][=C][O][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C]
CCC(N)C(C)(N=C1OC=C(C)S1)C(C)(C)C
N=c1occs1
C13H24N2OS
AgAAAAAAAAAACAEAAAAEAAAAAAAEAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAIAAAAAQEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEACAAAAAAAIgAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAgAAACAAAAAAAAAAAAAIAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAABAAAgAAAAAAAAAAgAAAAAAAAAAAAAEAAAAAAAAAACAAAABAAAAAAAAAAAAEAAAAAAIAAAAAAECAAAAAAAAAAgAAAAAAAAAAAAAAAAAABAAAAAAAAA==
17
41
17
41
1
1
256.160004
3.09232
51.52
0.90317
4
1
3
0.769231
12
0.081721
427.118134
0.001052
186.984177
0.0062
4.607724
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H10N2O2/c9-5-3-1-7-2-4(5)8-6(3)10/h3-5,7,9H,1-2H2,(H,8,10)
OSYOZKOVCQPJSN-UHFFFAOYSA-N
[O][C][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][Branch2]
OC1C2CNCC1C(=O)N2
O=C1NC2CNCC1C2
C6H10N2O2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAIAAAAAAAAAAAAAAAACEABAAAAAAAAAAAAAAAAACAAACAAEAAAAAAAAAAAAAAAAAAABAwAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAACAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
11
21
2
0
142.070007
-1.9349
61.360001
0.368749
3
3
0
0.833333
7
0.009597
180.586624
0.000802
153.029556
0.002775
4.97683
GDB10_2.2M_Full
0train
InChI=1S/C6H14N2O/c1-2-9-6(5-8)3-4-7/h3H,2,4-5,7-8H2,1H3
SCRISZCFUILGCP-UHFFFAOYSA-N
[C][C][O][C][Branch1][Ring1][C][N][=C][C][N]
CCOC(CN)=CCN
C6H14N2O
AIAACAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAABAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAADAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAQAAAAAAAAAAAAA==
9
23
8
22
0
0
130.110001
-0.1758
61.27
0.51903
3
2
4
0.666667
6
0.003866
91.058647
0.000592
92.797485
0.002271
3.438326
GDB10_2.2M_Full
0train
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
JARKCYVAAOWBJS-UHFFFAOYSA-N
[C][C][C][C][C][C][=O]
CCCCCC=O
C6H12O
AAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
7
19
6
18
0
0
100.089996
1.7656
17.07
0.388394
1
0
4
0.833333
##TITLE=Hexanal ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW- 941 ##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=66-25-1 ##$NIST MASS SPEC NO=228851 ##MOLFORM=C6 H12 O ##MW=100 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=14 ##LASTX=100 ##FIRSTY=30 ##MAXX=100 ##MINX=14 ##MAXY=9999 ##MINY=10 ##NPOINTS=57 ##PEAK TABLE=(XY..XY) 14,30 15,219 17,20 18,99 19,20 26,269 27,3389 28,809 29,3299 30,159 31,179 32,30 37,70 38,189 39,2009 40,379 41,6909 42,1079 43,5509 44,9999 45,1949 46,60 49,20 50,99 51,129 52,30 53,289 54,229 55,1529 56,8199 57,3809 58,899 59,70 60,359 61,40 62,20 63,30 65,40 66,10 67,809 68,50 69,139 70,60 71,669 72,1669 73,179 74,30 77,10 79,20 81,119 82,1279 83,99 84,10 85,30 87,40 99,30 100,40 ##END=
4
0.251161
41.444679
0.000674
47.509773
0.001681
2.053238
66-25-1
Hexanal;66-25-1;W255734_ALDRICH;nchembio882-comp4;21520_FLUKA;ZINC01641021;115606_ALDRICH;Aldehyde C6;W255726_ALDRICH;4-01-00-03296 (Beilstein Handbook Reference);AI3-15364;BRN 0506198;C6 aldehyde;CCRIS 3219;EINECS 200-624-5;FEMA No. 2557;FEMA Number 2557;HSDB 560;Hexaldehyde [UN1207] [Flammable liquid];Hexanal (natural);Hexanaldehyde;Hexoic aldehyde;Hexylaldehyde;Kapronaldehyd [Czech];NSC 2596;UN1207;n-Caproic aldehyde;n-Capronaldehyde;n-Hexaldehyde;Hexyl aldehyde;W255718_ALDRICH;LMFA06000109;1-Hexanal;Aldehyde C-6;CAPROIC ALDEHYDE;Caproaldehyde;Capronaldehyde;Hexaldehyde;Hexanal;NSC2596;WLN: VH5;n-Caproaldehyde;n-Caproylaldehyde;n-Hexanal;LS-2339
Hexanal
NIST_Full
0train
InChI=1S/C9H11NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2/h4-6H,3H2,1-2H3
TZORNSWZUZDUCU-UHFFFAOYSA-N
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C]
CCOC(=O)c1cccnc1C
c1ccncc1
C9H11NO2
QAAAAAAAAAAAAAEQAAAAAAAACgAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAEAAAAAEAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAIAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAgAAAAEAAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAgBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEAABAAAAAAAAAAAAAAAAAAAAEAgAAAAAgAAAAAAAAAACAAAAAAAAAAA==
12
23
12
23
1
1
165.080002
1.56672
39.189999
0.624186
3
0
2
0.333333
##TITLE=Ethyl 2-methylnicotinate ##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=1721-26-2 ##$NIST MASS SPEC NO=136266 ##MOLFORM=C9 H11 N O2 ##MW=165 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=12 ##LASTX=167 ##FIRSTY=28 ##MAXX=167 ##MINX=12 ##MAXY=9999 ##MINY=21 ##NPOINTS=77 ##PEAK TABLE=(XY..XY) 12,28 13,67 14,308 15,1353 16,23 17,48 18,59 19,50 25,99 26,1057 27,3700 28,1155 29,4255 30,443 37,496 38,1500 39,6500 40,661 41,737 42,988 43,426 44,59 45,310 46,98 49,187 50,1915 51,2164 52,745 53,1046 54,143 55,63 60,30 61,287 62,741 63,2217 64,1926 65,7283 66,1623 67,572 68,76 75,107 76,186 77,312 78,430 79,259 80,523 81,70 88,35 89,32 91,2636 92,9705 93,7667 94,656 95,40 104,61 106,92 108,603 109,51 117,21 119,5052 120,9999 121,1433 122,226 123,48 124,28 132,75 136,390 137,3127 138,287 146,49 147,109 150,1089 151,109 164,689 165,5320 166,595 167,52 ##END=
9
0.262364
283.611969
0.000922
139.477188
0.003837
1.731095
1721-26-2
ethyl 2-methylpyridine-3-carboxylate;2-methyl-3-pyridinecarboxylic acid ethyl ester;2-methylnicotinic acid ethyl ester;1721-26-2;ZINC00389506;EINECS 217-013-4;Ethyl 2-methylnicotinate;NSC521051;3-Pyridinecarboxylic acid, 2-methyl-, ethyl ester;325201_ALDRICH;ST5407877
ethyl 2-methylpyridine-3-carboxylate
NIST_Full
0train
InChI=1S/C7H14N2O/c1-2-4-7-6(8)5(10)3-9(4)7/h4-7,10H,2-3,8H2,1H3
NQJRTUHLQWCOSG-UHFFFAOYSA-N
[C][C][C][C][C][Branch1][C][N][C][Branch1][C][O][C][N][Ring1][Branch2][Ring1][#Branch1]
CCC1C2C(N)C(O)CN12
C1CC2CN2C1
C7H14N2O
IAAAAQAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAIQAAAAAAAAIECAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAIAAAAAAIAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAIAACAAAAAAAAA==
10
24
11
25
2
0
142.110001
-0.849
49.259998
0.468864
3
2
1
1
6
0.013956
150.541534
0.000673
139.29422
0.002754
4.803361
GDB10_2.2M_Full
0train
InChI=1S/C12H16N2O3/c1-3-7(9(16)5-15)10-11-8(14-12(10)13)4-6(2)17-11/h4-5,7,9-10,16H,3H2,1-2H3,(H2,13,14)
MZNAYXCSGCSVDK-UHFFFAOYSA-N
[C][C][C][Branch1][#Branch1][C][Branch1][C][O][C][=O][C][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][=C][Ring1][=Branch1]
CCC(C(O)C=O)C1C(=N)NC2=C1OC(C)=C2
N=C1Cc2occc2N1
C12H16N2O3
AgAAAAAAAAAgAAEAABAAAAAAIAAAAAAAAAAAAAgAAAAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAIAACCAAAAABAEAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAgIAAAAAAAAAAAAAAAQAAgAAAAAMgAAAAAAAAQAAAAAAAAAAAAAAAQAAAAAAAAAAAAAQAAAAAgAAAAAABAAAAABAEAAAAAAAAAAAAAAAAAAAAEAAIAAAAAQAAAAEAAAAAAAAAgAAAAEAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAAAAAAAAAEAAAAAAAAAAAA==
17
33
18
34
2
1
236.119995
1.66039
86.32
0.693783
4
3
4
0.5
12
0.092597
452.603271
0.001159
202.800751
0.006808
5.021579
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H8N2O2/c9-6-4-3-7-2-1-5(4)10-8-6/h7H,1-3H2,(H,8,9)
SXXLKZCNJHJYFL-UHFFFAOYSA-N
[O][=C][N][O][C][=C][Ring1][Branch1][C][N][C][C][Ring1][=Branch1]
O=C1NOC2=C1CNCC2
O=c1[nH]oc2c1CNCC2
C6H8N2O2
AAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAACBAAAAAAAAgAAAAAAAAAAAAAAAAQAAABAAAAAAAAQAAAAAAAAAAAAAAAgBAEAAAgAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAQAAAAAAAAAAAAAAAAA==
10
18
11
19
2
1
140.059998
-0.3864
58.029999
0.51582
3
2
0
0.5
7
0.006619
243.895905
0.00083
140.389206
0.002863
3.530623
53602-00-9
4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-3-one;4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridin-3-one;53602-00-9;4,5,6,7-Tetrahydroisoxazolo(4,5-c)pyridin-3-ol;Isoxazolo(4,5-d)pyridin-3(2H)-one, 4,5,6,7-tetrahydro-;THPO
4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-3-one
GDB10_2.2M_Full
0train
InChI=1S/C9H12N2O4S/c1-6-10-5-7-3-2-4-8(12)9(15-6)16(13,14)11-7/h2,4,7,9,11H,3,5H2,1H3
BYSZETSCLXQZBI-UHFFFAOYSA-N
[C][C][=N][C][C][C][C][=C][C][=Branch1][C][=O][C][Branch1][Ring2][O][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N]
CC1=NCC2CC=CC(=O)C(O1)S(=O)(=O)N2
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C9H12N2O4S
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16
28
17
29
2
0
244.050003
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5
1
0
0.555556
14
0.011725
465.900665
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274.392212
0.005944
5.713543
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C12H22N2O2/c1-4-8(16-3)11(2)5-7-6-13-9-10(14-11)12(7,9)15/h7-10,13-15H,4-6H2,1-3H3
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[C][C][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][C][C][N][C][C][Branch1][Ring2][N][Ring1][=Branch2][C][Ring1][#Branch1][Ring1][Ring2][O]
CCC(OC)C1(C)CC2CNC3C(N1)C23O
C1CC2CNC3C(N1)C23
C12H22N2O2
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16
38
18
40
3
0
226.169998
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53.52
0.627081
4
3
3
1
9
1.631981
307.39389
0.001078
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5.607388
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H10O3/c8-7(9)6-2-4-1-5(4)3-10-6/h4-6H,1-3H2,(H,8,9)
MTVRKDNJVBZBLW-UHFFFAOYSA-N
[O][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][O][Ring1][#Branch1]
OC(=O)C1CC2CC2CO1
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C7H10O3
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10
20
11
21
2
0
142.059998
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0.579387
2
1
1
0.857143
6
0.011114
166.234161
0.000732
109.699249
0.002911
4.001171
GDB10_2.2M_Full
0train
InChI=1S/C7H12N2O/c1-7-3-2-4-9(8-7)5-6-10/h2-3,10H,4-6H2,1H3
ANSVPTKLVYUZPL-UHFFFAOYSA-N
[C][C][=N][N][Branch1][Ring2][C][C][O][C][C][=C][Ring1][=Branch2]
CC1=NN(CCO)CC=C1
C1=CCNN=C1
C7H12N2O
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10
22
10
22
1
0
140.089996
0.2264
35.830002
0.595523
3
1
2
0.571429
8
0.00492
162.989044
0.000712
120.578682
0.002811
3.832457
GDB10_2.2M_Full
0train
InChI=1S/C8H11NO/c1-2-3-7(6-9)8-4-5-10-8/h3,8H,2,4-5H2,1H3
GKQLIAZJLYXGEU-UHFFFAOYSA-N
[C][C][C][=C][Branch1][Ring1][C][#N][C][C][C][O][Ring1][Ring2]
CCC=C(C#N)C1CCO1
C1COC1
C8H11NO
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10
21
10
21
1
0
137.080002
1.63528
33.02
0.541818
2
0
2
0.625
6
0.005343
174.186844
0.000716
104.833328
0.002678
3.894675
GDB10_2.2M_Full
0train
InChI=1S/C8H13NO/c1-2-3-4-9-5-8-6-10-7-8/h8-9H,4-7H2,1H3
ONVKIOTUKCGNTP-UHFFFAOYSA-N
[C][C][#C][C][N][C][C][C][O][C][Ring1][Ring2]
CC#CCNCC1COC1
C1COC1
C8H13NO
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10
23
10
23
1
0
139.100006
0.2457
21.26
0.446678
2
1
3
0.75
7
0.005007
141.071915
0.000723
81.627563
0.002743
3.231722
GDB10_2.2M_Full
0train
InChI=1S/C6H12N2O/c1-8-9-6-4-5(6)2-3-7/h5-6H,1-4,7H2
AYVGKOVUIWYDIM-UHFFFAOYSA-N
[N][C][C][C][C][C][Ring1][Ring1][O][N][=C]
NCCC1CC1ON=C
C1CC1
C6H12N2O
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9
21
9
21
1
0
128.089996
0.3559
47.610001
0.438561
3
1
4
0.833333
7
0.004698
105.23098
0.000579
111.859634
0.002343
4.756694
GDB10_2.2M_Full
0train
InChI=1S/C10H14O5S/c1-8-7(11)15-4-10(8)5-16(13,14)3-6(10)9(8,2)12/h6,12H,3-5H2,1-2H3
BJAMKHWHJNDZJF-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][Ring1][=C][Ring1][=Branch1][C]
CC1(O)C2CS(=O)(=O)CC22COC(=O)C12C
O=C1OCC23CS(=O)(=O)CC2CC13
C10H14O5S
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16
30
18
32
3
0
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5
1
0
0.9
9
1.268961
493.338776
0.001031
219.133835
0.005861
5.396246
GDB17_50M_Random_Sample_100k
0train