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/C6H11N3O/c1-6(4-10)3-8-5(7-2)9-6/h4H,3H2,1-2H3,(H2,7,8,9)
VXINBYOOIIRATK-UHFFFAOYSA-N
[C][N][C][=N][C][C][Branch1][C][C][Branch1][Ring2][N][Ring1][=Branch1][C][=O]
CNC1=NCC(C)(N1)C=O
C1=NCCN1
C6H11N3O
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10
21
10
21
1
0
141.089996
-0.8774
53.490002
0.466293
4
2
1
0.666667
7
0.404699
177.831741
0.000878
129.712769
0.002745
4.681706
GDB10_2.2M_Full
0train
InChI=1S/C7H10O3/c1-7(4-8)3-5(9)6(7)10-2/h4,6H,3H2,1-2H3
OGJITQZBRZFOBT-UHFFFAOYSA-N
[C][O][C][C][=Branch1][C][=O][C][C][Ring1][Branch1][Branch1][C][C][C][=O]
COC1C(=O)CC1(C)C=O
O=C1CCC1
C7H10O3
AAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAABAAAAAAAAABAAAAAAAAAQAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAABAAAIADAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAEgAAAAAAAAAQAAgAAAAAEgAAAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAA==
10
20
10
20
1
0
142.059998
0.1794
43.369999
0.516378
3
0
2
0.714286
6
0.008655
175.690033
0.000642
116.529327
0.002652
4.284823
GDB10_2.2M_Full
0train
InChI=1S/C10H14/c1-3-5-9(4-2)8-10-6-7-10/h2,5,10H,3,6-8H2,1H3
HQCQWVMBWUUFFO-UHFFFAOYSA-N
[C][C][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][#C]
CCC=C(CC1CC1)C#C
C1CC1
C10H14
AAAAIAAAAAAAAAEAAEAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACEAAAAAAAEAAAAAQAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAIAAAAAIAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
10
24
1
0
134.110001
2.7561
0
0.52053
0
0
3
0.6
6
0.007154
164.96756
0.000694
57.924812
0.002492
3.518992
GDB10_2.2M_Full
0train
InChI=1S/C12H17NO4/c1-3-8-9(13)17-5-4-11(15)6-7(2)12(8,16)10(11)14/h1,7-8,10,13-16H,4-6H2,2H3
GTDMNMBJATUSMU-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][O][C][C][O][C][=Branch1][C][=N][C][Branch1][Ring1][C][#C][C][Ring1][=N][Branch1][C][O][C][Ring1][=N][O]
CC1CC2(O)CCOC(=N)C(C#C)C1(O)C2O
N=C1CC2CCC(CCO1)C2
C12H17NO4
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAEAAAAAAAAAAQAAAAAAAAIAAAAAAAAACAEAAAAAAAAAAAAAAACAAQAAAAEAhAAAAAAAAAAACAAAAAAAAIAAAAAAAAAAAAAAAAAADEAAAEAAAEAAAAAAAAgAAAAAEgAAAAAAAAAIAAAABAQAAAAAAAAAAAAEAAIACAAAACAAAAAAAAAAABAAAAAAACAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAEAAAAAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAYAAA==
17
34
18
35
2
0
239.119995
-0.50373
93.769997
0.428502
5
4
0
0.75
8
1.108325
390.457092
0.001086
217.097992
0.006529
6.113973
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C4H3Cl2F3O2/c1-11-2(10)3(5,6)4(7,8)9/h1H3
CXTHLUIZHFAWKT-UHFFFAOYSA-N
[C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F]
COC(=O)C(Cl)(Cl)C(F)(F)F
C4H3Cl2F3O2
AAAAAAAAAAhAAAAAAAAEAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAgIgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAgAAEAAAAAAAAAAAAAAAAAAA==
11
14
10
13
0
0
209.949997
1.8956
26.299999
0.488537
2
0
1
0.75
8
0.309438
165.210327
0.00083
103.546547
0.002633
3.058151
methyl 2,2-dichloro-3,3,3-trifluoropropanoate;methyl 2,2-dichloro-3,3,3-trifluoro-propanoate;2,2-dichloro-3,3,3-trifluoropropanoic acid methyl ester;2,2-dichloro-3,3,3-trifluoro-propionic acid methyl ester;Propionic acid, 2,2-dichloro-3,3,3-trifluoro-, methyl ester;InChI=1/C4H3Cl2F3O2/c1-11-2(10)3(5,6)4(7,8)9/h1H
methyl 2,2-dichloro-3,3,3-trifluoropropanoate
NIST_Full
0train
InChI=1S/C8H16N2/c1-4-8(10)7(3)6(2)5-9/h4,8H,1,5,9-10H2,2-3H3
GWSICIXRPCIVGQ-UHFFFAOYSA-N
[C][C][Branch1][Ring1][C][N][=C][Branch1][C][C][C][Branch1][C][N][C][=C]
CC(CN)=C(C)C(N)C=C
C8H16N2
AgAACAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAEAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAIAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAA==
10
26
9
25
0
0
140.130005
0.7948
52.040001
0.569478
2
2
3
0.5
6
0.006472
147.336578
0.000653
80.967415
0.002583
4.334651
GDB10_2.2M_Full
0train
InChI=1S/C7H11N3/c1-5-6(10(2)3)4-9-7(5)8/h4,8H,1-3H3
ANBVCTZWWUGKIH-UHFFFAOYSA-N
[C][N][Branch1][C][C][C][=C][Branch1][C][C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1]
CN(C)C1=C(C)C(=N)N=C1
N=C1C=CC=N1
C7H11N3
AAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAgAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAEAAAAAAgAAACAAAAAAAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAEAAAAAAAAAAAAAAAAAAAAAAAABgEAAAAAAAAAAAAAAAAEAAAAAAAAAA==
10
21
10
21
1
0
137.100006
0.88367
39.450001
0.572277
2
1
1
0.428571
8
0.00538
223.005722
0.000693
118.238831
0.002493
3.920502
GDB10_2.2M_Full
0train
InChI=1S/C6H7N3O/c7-2-5-1-4(3-10)6(8)9-5/h3-5H,1H2,(H2,8,9)
QFTNHINNFBFRDI-UHFFFAOYSA-N
[N][=C][N][C][Branch1][#Branch1][C][C][Ring1][Branch1][C][=O][C][#N]
N=C1NC(CC1C=O)C#N
N=C1CCCN1
C6H7N3O
AAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAEAAAAAAAAAAAAgBAAAAAAAIAAAAAAAAAAAAAACAAAAABAAABABEAAAAAAAAAAAAAABAAAAAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAKAAAAAACAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
17
10
17
1
0
137.059998
-0.33575
76.739998
0.485386
3
2
1
0.5
7
0.005958
205.528687
0.000697
127.519791
0.002754
5.171124
GDB10_2.2M_Full
0train
InChI=1S/C6H9N3O/c7-5(8)1-4-2-6(10)9-3-4/h3H,1-2H2,(H3,7,8)(H,9,10)
JZBVNQLFYAJBLB-UHFFFAOYSA-N
[N][C][=Branch1][C][=N][C][C][=C][N][C][=Branch1][C][=O][C][Ring1][=Branch1]
NC(=N)CC1=CNC(=O)C1
O=C1CC=CN1
C6H9N3O
AAAAAAAEAAAAAAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACAAAAABCAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAAAAAAAAAAAAAAAIAAAAAIAEAAAAAAAAAAAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQQAAAAAAAAIAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAEAAAAAAAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAA==
10
19
10
19
1
0
139.070007
-0.28373
78.970001
0.363003
2
3
2
0.333333
7
0.006287
217.032822
0.000776
122.425049
0.00281
3.854546
GDB10_2.2M_Full
0train
InChI=1S/C7H8O2/c1-3-4-7-8-5-6(2)9-7/h7H,2,5H2,1H3
DGNYRMDDKRATMW-UHFFFAOYSA-N
[C][C][#C][C][O][C][C][=Branch1][C][=C][O][Ring1][=Branch1]
CC#CC1OCC(=C)O1
C=C1COCO1
C7H8O2
AEAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAIAIIAAAAAAAEABAAAAAAAAAAAQAAAAAAAAAQAAAAAAAAAAAAAAQAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAA==
9
17
9
17
1
0
124.050003
0.8963
18.459999
0.446467
2
0
0
0.428571
6
0.005274
173.090515
0.000682
107.189476
0.002315
5.047553
GDB10_2.2M_Full
0train
InChI=1S/C9H11N/c1-9(2)5-3-8(7-10)4-6-9/h3-6,8H,1-2H3
MQCJAOWMYWGTPA-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][=C][C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][#N]
CC1(C)C=CC(C=C1)C#N
C1=CCC=CC1
C9H11N
AAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAgAAAAAEgAACAAAAAAAAAAAAAAAAAAAABAAAAAAAAAABAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
21
10
21
1
0
133.089996
2.27838
23.790001
0.464912
1
0
0
0.444444
6
0.018095
199.372986
0.000715
55.323555
0.002149
3.940039
GDB10_2.2M_Full
0train
InChI=1S/C12H19N3O/c1-7-3-4-10-8(2)15-9-5-13-6-14-11(9)12(7)16-10/h3-4,6-12,15H,5H2,1-2H3,(H,13,14)
YZOPFPWESIMAKN-UHFFFAOYSA-N
[C][C][C][=C][C][O][C][Ring1][=Branch1][C][N][=C][N][C][C][Ring1][=Branch1][N][C][Ring1][O][C]
CC1C=CC2OC1C1N=CNCC1NC2C
C1=CC2CNC3CNC=NC3C(C1)O2
C12H19N3O
AAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAAgAACAAAAAAEAAAAAAAAAAAAAAAAAACAAAIAAAAAAIAAAAAAAAAAAAEAAAAAAAAAAAACAAAgAgAAAAgCACAAAAAQAAAAAAAAQAAAAAAAAAAACAAAAAAAAACAAAAAQABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAggAAAAAAgAAQAAAAAAAAAIAAAAAAg==
16
35
18
37
3
0
221.149994
0.3065
45.650002
0.578587
4
2
0
0.75
10
0.602924
328.225555
0.001153
219.526306
0.006399
6.248535
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H17N/c1-8(7-10)3-2-4-9-5-6-9/h9H,1-7,10H2
SGYSDMQVTFIOJM-UHFFFAOYSA-N
[N][C][C][=Branch1][C][=C][C][C][C][C][C][C][Ring1][Ring1]
NCC(=C)CCCC1CC1
C1CC1
C9H17N
AAAAKAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAIAAAAABAAAAAAAAAAAAAEAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAQAAIAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAAAAAA==
10
27
10
27
1
0
139.139999
2.0816
26.02
0.57974
1
1
5
0.777778
6
0.008483
113.896675
0.000642
62.813782
0.002629
2.810741
GDB10_2.2M_Full
0train
InChI=1S/C8H14N2/c1-5-4-8(9)10-7(3)6(5)2/h7H,4H2,1-3H3,(H2,9,10)
YJDBAKYZRPSSGE-UHFFFAOYSA-N
[C][C][N][C][=Branch1][C][=N][C][C][Branch1][C][C][=C][Ring1][Branch2][C]
CC1NC(=N)CC(C)=C1C
N=C1CC=CCN1
C8H14N2
AAgAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAQAAAAAACBAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAEAABAAAAAAAAAAAAAAAAAAhAAAAEAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
10
24
1
0
138.119995
1.68187
35.880001
0.490764
1
2
0
0.625
7
0.006857
191.434265
0.000735
101.441345
0.002725
4.441148
GDB10_2.2M_Full
0train
InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)
STIDRZRESMTQBD-UHFFFAOYSA-N
[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][C]
Cc1cc(C)c(C)c(C(=O)O)c1C
c1ccccc1
C11H14O2
AAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAAAAAAAAAAJAAAAAAAAAAAAAAAAAgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
13
27
13
27
1
1
178.100006
2.61848
37.299999
0.717311
1
1
1
0.363636
##TITLE=2,3,5,6-Tetramethylbenzoic acid ##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=2604-45-7 ##$NIST MASS SPEC NO=343076 ##MOLFORM=C11 H14 O2 ##MW=178 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=12 ##LASTX=180 ##FIRSTY=40 ##MAXX=180 ##MINX=12 ##MAXY=9999 ##MINY=10 ##NPOINTS=99 ##PEAK TABLE=(XY..XY) 12,40 15,460 17,10 18,100 19,10 25,50 27,1792 28,200 30,60 37,150 38,751 39,4954 40,731 41,2342 42,100 43,751 45,751 46,60 50,1131 51,2772 52,791 53,1541 54,150 55,571 56,40 57,611 58,470 59,160 61,110 62,601 63,1802 64,1181 65,2482 66,550 67,350 68,70 69,60 71,100 72,270 73,200 74,140 75,430 76,500 77,3083 78,981 79,1631 80,821 81,280 82,150 85,50 86,120 87,190 89,861 91,5315 92,761 93,500 94,140 98,80 99,30 101,120 102,500 103,1041 105,2262 106,320 107,490 108,50 115,3623 116,1822 117,9519 118,1471 119,2242 120,230 121,140 126,50 127,290 128,571 129,430 131,1982 132,4824 133,7066 134,941 135,410 136,30 143,40 145,691 146,90 147,170 148,60 149,40 160,9829 161,2282 163,2382 164,300 170,50 171,80 175,30 178,9999 179,1211 180,120 ##END=
7
0.326509
338.593292
0.001024
67.924812
0.003242
2.012115
2604-45-7
2,3,5,6-Tetramethylbenzoic acid;2604-45-7;TimTec1_001603;2,3,5,6-Tetramethylbenzoic acid;4-09-00-01894 (Beilstein Handbook Reference);BENZOIC ACID, 2,3,5,6-TETRAMETHYL-;BRN 2328778;EINECS 220-015-8;NSC 409541;ST019977;NSC409541;2,3,5,6-Tetramethyl-benzoic acid;565016_ALDRICH;BAS 00498367
2,3,5,6-Tetramethylbenzoic acid
NIST_Full
0train
InChI=1S/C8H9NS/c1-2-4-7(3-1)8-5-10-6-9-8/h1-2,5-7H,3-4H2
LFUIGNVXPLWFPR-UHFFFAOYSA-N
[C][C][=C][C][C][Ring1][Branch1][C][=C][S][C][=N][Ring1][Branch1]
C1C=CCC1C1=CSC=N1
C1=CCC(c2cscn2)C1
C8H9NS
AAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAABAAEAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAEAAAAAAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAEEAAAAAAA==
10
19
11
20
2
1
151.050003
2.5767
12.89
0.562042
2
0
1
0.375
8
0.006557
217.415451
0.00069
93.477188
0.002428
3.37624
GDB10_2.2M_Full
0train
InChI=1S/C7H10O3/c1-3-4-10-5-7(9)6(2)8/h1,7,9H,4-5H2,2H3
FPBMQNRRTKQPLL-UHFFFAOYSA-N
[C][C][=Branch1][C][=O][C][Branch1][C][O][C][O][C][C][#C]
CC(=O)C(O)COCC#C
C7H10O3
AgCAAAAAAAAAAAEAAABAAAAAAAAAAAAAAgIAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAABAAABACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAQAAAAAAAA==
10
20
9
19
0
0
142.059998
-0.4139
46.529999
0.428334
3
1
4
0.571429
6
0.0051
145.420441
0.000618
109.774437
0.002726
3.691794
GDB10_2.2M_Full
0train
InChI=1S/C10H16N2O3S/c1-4-8-9(13)5-7(2)12(6-11)10(8)16(3,14)15/h1,6-11,13H,5H2,2-3H3
FKWMXIXAIMHGSZ-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][#C][C][Branch1][=Branch1][N][Ring1][=Branch2][C][=N][S][Branch1][C][C][=Branch1][C][=O][=O]
CC1CC(O)C(C#C)C(N1C=N)S(C)(=O)=O
C1CCNCC1
C10H16N2O3S
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAABAAAAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAQAAAAAAAAAAAgAQAAAAAAAAAAAAAAAACAgAAABAAABABQAAAAAEAAAAAAAAAAAIAAAAAAAAIAEAAAAAAQCECAAAAAAEAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAQACAAAAAAAAAAAIAAAAAAAAAAAAAAABAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAAAAAAAAAAA==
16
32
16
32
1
0
244.089996
-0.33133
81.459999
0.395725
4
2
2
0.7
12
0.022135
412.270294
0.000947
212.918289
0.005388
5.295337
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9F18/c10-1(2(11)12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)27
UAFOIVDGAVVKTE-UHFFFAOYSA-N
[F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C9F18
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27
27
26
26
0
0
449.970001
6.4381
0
0.409188
0
0
6
0.777778
10
342.131348
586.443787
0.00153
253.339737
0.011451
2.949532
376-22-7
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluoronon-1-ene;376-22-7;EINECS 206-807-6;Perfluoronon-1-ene
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluoronon-1-ene
NIST_Full
0train
InChI=1S/C5H7O/c1-2-3-4-5-6/h2-6H,1H2
JASBFSUDNXNKQG-UHFFFAOYSA-N
[C][=C][C][=C][CH1][O]
C=CC=C[CH]O
C5H7O
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6
13
5
12
0
0
83.050003
1.26289
20.23
0.498162
1
1
2
0
4
0.003672
54.958786
0.000556
41.679699
0.001372
4.488224
RAD-6
0train
InChI=1S/C9H12O/c1-9-4-2-5-7(6(9)3-4)8(5)10-9/h4-8H,2-3H2,1H3
LITMCRATLDOTIS-UHFFFAOYSA-N
[C][C][O][C][C][C][C][Ring1][=Branch1][C][C][Ring1][Branch2][C][Ring1][#Branch1][Ring1][=Branch1]
CC12OC3C4CC1CC2C34
C1C2CC3C4OC2C1C34
C9H12O
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10
22
13
25
6
0
136.089996
1.4297
9.23
0.489216
1
0
0
1
6
0.328549
224.768158
0.000847
106.114288
0.003049
6.315819
GDB10_2.2M_Full
0train
InChI=1S/C8H14N2/c1-4-5-2-8(4,9)3-6-7(5)10-6/h4-7,10H,2-3,9H2,1H3
PUXQRPJRBZOAEQ-UHFFFAOYSA-N
[C][C][C][C][C][Ring1][Ring2][Branch1][C][N][C][C][N][C][Ring1][Branch2][Ring1][Ring1]
CC1C2CC1(N)CC1NC21
C1C2CC1C1NC1C2
C8H14N2
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10
24
12
26
4
0
138.119995
0.084
47.959999
0.465778
2
2
0
1
6
6.552344
191.696609
0.000879
128.460892
0.0029
6.145988
GDB10_2.2M_Full
0train
InChI=1S/C6H14N2/c1-4-5(2)8-6(4)3-7/h4-6,8H,3,7H2,1-2H3
IPZDMIHLTFNFMD-UHFFFAOYSA-N
[C][C][N][C][Branch1][Ring1][C][N][C][Ring1][=Branch1][C]
CC1NC(CN)C1C
C1CNC1
C6H14N2
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8
22
8
22
1
0
114.120003
-0.0585
38.049999
0.501004
2
2
1
1
5
0.005807
82.597717
0.000576
87.706009
0.001901
4.471143
GDB10_2.2M_Full
0train
InChI=1S/C8H15N/c1-3-5-9-6-4-8(2)7-9/h2-7H2,1H3
NYVUMRDECBKRLO-UHFFFAOYSA-N
[C][C][C][N][C][C][C][=Branch1][C][=C][C][Ring1][=Branch1]
CCCN1CCC(=C)C1
C=C1CCNC1
C8H15N
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9
24
9
24
1
0
125.120003
1.6583
3.24
0.507222
1
0
2
0.75
5
0.005425
107.135262
0.000618
80.627563
0.00233
2.680666
GDB10_2.2M_Full
0train
InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3
JZJXKEWVUBVOEH-UHFFFAOYSA-N
[C][#C][C][N][Branch1][Ring1][C][C][C][C]
C#CCN(CC)CC
C7H13N
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8
21
7
20
0
0
111.099998
0.9614
3.24
0.49026
1
0
3
0.714286
##TITLE=2-Propyn-1-amine, N,N-diethyl- ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##OWNER=NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. ##CAS REGISTRY NO=4079-68-9 ##$NIST MASS SPEC NO=1564 ##MOLFORM=C7 H13 N ##MW=111 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=13 ##LASTX=113 ##FIRSTY=40 ##MAXX=113 ##MINX=13 ##MAXY=9999 ##MINY=10 ##NPOINTS=78 ##PEAK TABLE=(XY..XY) 13,40 15,530 16,20 17,10 18,20 24,10 25,50 26,470 27,1692 28,2582 29,1421 30,410 31,20 32,50 36,20 37,160 38,410 39,1882 40,320 41,1561 42,1641 43,110 44,190 45,40 46,10 47,30 48,20 49,10 50,50 51,100 52,290 53,220 54,540 55,200 56,1742 57,140 58,210 59,10 61,10 62,10 63,20 64,20 65,80 66,220 67,180 68,971 69,70 70,290 71,130 72,100 73,10 74,10 75,10 76,10 77,10 78,20 79,10 80,170 81,60 82,190 83,20 84,30 85,20 86,651 87,40 92,10 93,40 94,50 95,20 96,9999 97,691 98,20 108,20 109,10 110,440 111,1451 112,120 113,10 ##END=
4
0.004569
76.877838
0.000641
53.212524
0.001564
2.676961
4079-68-9
N,N-diethylprop-2-yn-1-amine;diethyl-propargyl-amine;4079-68-9;NCIOpen2_000253;BRN 1098468;31903_FLUKA;SBB008754;EINECS 223-804-5;NSC 63868;3-Diethylamino-1-propyne;1-N,N-Diethylamino-2-propyne;2-Propyn-1-amine, N,N-diethyl-;2-Propynylamine, N,N-diethyl-;3-(Diethylamino)propyne;3-(N,N-Diethylamino)propyne;Diethylpropargylamine;N,N-Diethyl-2-propynylamine;N,N-Diethylpropargylamine;NSC63868;WLN: 2N2&2UU1;4-04-00-01136 (Beilstein Handbook Reference);31902_FLUKA
N,N-diethylprop-2-yn-1-amine
NIST_Full
0train
InChI=1S/C7H13N3/c8-5-7-1-3-9-6-10(7)4-2-7/h6H,1-5,8H2
DRYZZTPWRCTWIC-UHFFFAOYSA-N
[N][C][C][C][C][N][Ring1][Ring2][C][=N][C][C][Ring1][Branch2]
NCC12CCN1C=NCC2
C1=NCCC2CCN12
C7H13N3
AAAAAAAIAAAAAAEAAAAAAAAAAAQAAAAAAAAAAABAAAAAAAAAAAAAAgAAAAAAAAAEAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAQQAAAAAAAAAAAAAAAAAAAAESAAAAAAAAgAAABAAAAAAAAEAAAAAAAAAAAAAAAAAQIAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
23
11
24
2
0
139.110001
-0.1784
41.619999
0.547341
3
1
1
0.857143
7
0.473738
162.234161
0.000862
138.052612
0.002828
4.622777
GDB10_2.2M_Full
0train
InChI=1S/C6H11N3O/c1-3(7)5-4(8)2-9-6(5)10/h4H,2,7-8H2,1H3,(H,9,10)
XMJWHRXPULBXDY-UHFFFAOYSA-N
[C][C][Branch1][C][N][=C][C][Branch1][C][N][C][N][C][Ring1][=Branch1][=O]
CC(N)=C1C(N)CNC1=O
C=C1CCNC1=O
C6H11N3O
AAAAAAAAAAAAAAAAAAAAACAQAAAAAAAAAAAAACAAAAAAAAAAAAAABAAAAAAAAgAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAgAAAAAAAAABAAAAAAAAAAAAAACAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAIAAoAAEAAAgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
21
10
21
1
0
141.089996
-1.3238
81.139999
0.365734
3
3
0
0.5
7
0.005623
203.038467
0.000678
133.594971
0.002675
4.032372
GDB10_2.2M_Full
0train
InChI=1S/C5H4O/c6-4-5-2-1-3-5/h1,4H,2H2
LMHBMGYEIODLQG-UHFFFAOYSA-N
[O][=C][C][=C][=C][C][Ring1][Ring2]
O=CC1=C=CC1
C1=CCC=1
C5H4O
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6
10
6
10
1
0
80.029999
0.6705
17.07
0.333961
1
0
1
0.2
4
0.422179
126.873871
0.000738
47.094738
0.00145
5.177122
RAD-6
0train
InChI=1S/C8H10O2/c1-3-4-8-7(9-2)5-6-10-8/h1,4,7H,5-6H2,2H3
KMYZRPGQERUJAC-UHFFFAOYSA-N
[C][O][C][C][C][O][C][Ring1][Branch1][=C][C][#C]
COC1CCOC1=CC#C
C=C1CCCO1
C8H10O2
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10
20
10
20
1
0
138.070007
0.9388
18.459999
0.501891
2
0
1
0.5
7
0.005533
176.186844
0.000667
114.944359
0.002702
4.487609
GDB10_2.2M_Full
0train
InChI=1S/C7H9NO2/c1-2-6-3-4-10-7(5-6)8-9/h2-4,6,9H,1,5H2
IWNQSWKHMPRAOA-UHFFFAOYSA-N
[O][N][=C][C][C][Branch1][Ring1][C][=C][C][=C][O][Ring1][Branch2]
ON=C1CC(C=C)C=CO1
N=C1CCC=CO1
C7H9NO2
AAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAAgAAAAAAAACAAAAAAAAAAACAAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAEAAABAAAAAIAAAAAAAAIAAAIAAACAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAABABAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAEAA==
10
19
10
19
1
0
139.059998
1.5103
41.82
0.339636
3
1
1
0.285714
8
0.005265
184.045135
0.000672
127.385704
0.002809
5.140218
GDB10_2.2M_Full
0train
InChI=1S/C6H11N3O/c1-2-4(7)5(8)3-6(9)10/h1,4-5H,3,7-8H2,(H2,9,10)
QLGFPUGDZZIDJI-UHFFFAOYSA-N
[N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Branch1][C][N][C][#C]
NC(CC(N)=O)C(N)C#C
C6H11N3O
AgAAAAAAAAAAAAEAAAAAAAAQAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAQAAAAAAACAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAEAIAAAAAAAAABAAAAABAACAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAEAAAQAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAgAAAAAAAAAAAAAAAAAAAAAA==
10
21
9
20
0
0
141.089996
-1.8504
95.129997
0.402467
3
3
3
0.5
7
0.004978
160.866089
0.00072
117.706009
0.002638
4.313138
GDB10_2.2M_Full
0train
InChI=1S/C10H16/c1-5-7-8-10(6-2)9(3)4/h1H,6-8H2,2-4H3
NOSJVRJELHNBHZ-UHFFFAOYSA-N
[C][C][C][Branch1][Branch1][C][C][C][#C][=C][Branch1][C][C][C]
CCC(CCC#C)=C(C)C
C10H16
AAAAAAAAAAAAAAEAAAAAASAAAAAAAAAAAAAAAAAAAAAAQAAAQAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAQACAAAAAAAAEAAAAAAAAIAAAAAAgAAABAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAA==
10
26
9
25
0
0
136.130005
3.1462
0
0.412767
0
0
3
0.6
6
0.631556
151.367355
0.000774
53.584961
0.002436
3.356095
GDB10_2.2M_Full
0train
InChI=1S/C8H13NO/c1-10-8-3-2-5-9-6-4-7(8)9/h2-3,7-8H,4-6H2,1H3
QOVZIFJEXSIOPF-UHFFFAOYSA-N
[C][O][C][C][=C][C][N][C][C][C][Ring1][Branch2][Ring1][Ring2]
COC1C=CCN2CCC12
C1=CCN2CCC2C1
C8H13NO
AAAAAEAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAgAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAgAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAECAAgAAAAAAAAAAAAgAAAAAAgAACAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAICAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAAAEAAAAAAAAAAAQAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
23
11
24
2
0
139.100006
0.6455
12.47
0.49437
2
0
1
0.75
7
0.006242
155.336578
0.00069
129.140594
0.002862
3.992784
GDB10_2.2M_Full
0train
InChI=1S/C7H11NO2/c1-3-5-6(9)7(10)8(5)4-2/h3,5-6,9H,1,4H2,2H3
JSMKRSOOSZWMJQ-UHFFFAOYSA-N
[C][C][N][C][Branch1][Ring1][C][=C][C][Branch1][C][O][C][Ring1][#Branch1][=O]
CCN1C(C=C)C(O)C1=O
O=C1CCN1
C7H11NO2
IAAAAAQAAAAAAAEAAAAAAAAAAEAQAAAAAAAAAAAAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAABAAAAABQAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAgAAAAACAEAAAAAABAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
21
10
21
1
0
141.080002
-0.236
40.540001
0.425797
2
1
2
0.571429
7
0.005786
166.989044
0.000629
138.970673
0.002703
4.178043
GDB10_2.2M_Full
0train
InChI=1S/C11H16N2O3S/c1-3-17(14,15)7-13-11-8(2)9-4-5-12-10(9)6-16-11/h4-5,8,12H,3,6-7H2,1-2H3
HNKNEFYURKNHLK-UHFFFAOYSA-N
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][O][C][C][=C][Branch1][=Branch1][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][C]
CCS(=O)(=O)CN=C1OCC2=C(C=CN2)C1C
N=C1Cc2cc[nH]c2CO1
C11H16N2O3S
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAEAAAACAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAABAEAEAAAAIAAIAAAAAAAAAAgAEAAAAAAABAAAEAAAgAQAEAAAAAAAAAAAIAAAAgIAAAAAgAAAAAAgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAQAACAAAAAAAAAAQBAACAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAABAAAAAAAAAAAAAAAAAABAAAkAAAAAAAAAAAAAAAAQAAAAAAAAAAA==
17
33
18
34
2
1
256.089996
1.4391
71.519997
0.889079
4
1
3
0.545455
13
0.515986
530.666382
0.001105
247.21904
0.006824
4.409382
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H11NO2/c1-5-3-9-4-6-7(10-5)2-8-6/h6-8H,1-4H2
ALWLVSHGDBBYBB-UHFFFAOYSA-N
[C][=C][C][O][C][C][N][C][C][Ring1][Ring2][O][Ring1][=Branch2]
C=C1COCC2NCC2O1
C=C1COCC2NCC2O1
C7H11NO2
AAAAAAgAAACAAIAAAAAAAAIAAAAAAAAAAAAAAQgAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAEAAAAAAAAAIAAAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAAAAAQAAAACAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAgAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAACAAA==
10
21
11
22
2
0
141.080002
-0.1127
30.49
0.510193
3
1
0
0.714286
7
0.009007
157.685089
0.000724
147.986969
0.002855
4.810858
GDB10_2.2M_Full
0train
InChI=1S/C12H18N2O3/c1-4-14-5-6-17-12-10(14)7(2)11(16)9(13-12)8(3)15/h7,9-10H,4-6H2,1-3H3
SVZDDSWSRFERGV-UHFFFAOYSA-N
[C][C][N][C][C][O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][C][Branch1][C][C][C][Ring1][#C][Ring1][O]
CCN1CCOC2=NC(C(C)=O)C(=O)C(C)C12
O=C1CN=C2OCCNC2C1
C12H18N2O3
AAACAAQAAAAAAAEAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAQAAABAAAAAAAAAAEAABAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAEgAAAAAAAAEAAAAAAAQAAAAIAAABAAAAAAAAAAAAAAAECAAEAAAAABAAAAAAoAAAAAAgAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAACAAAAAAAAAEQBAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAABCAAAAAQAAAAA==
17
35
18
36
2
0
238.130005
0.282
58.970001
0.648415
5
0
2
0.75
11
0.222406
377.947021
0.001055
247.523041
0.006807
4.351082
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C14H24N2/c1-6-11(16-9(3)15)10-7-14(4,5)13-8(2)12(10)13/h7-8,11-13H,6H2,1-5H3,(H2,15,16)
URTSGXHKGXYHEC-UHFFFAOYSA-N
[C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=N][C][=C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][=Branch2][Ring1][Ring2]
CCC(NC(C)=N)C1=CC(C)(C)C2C(C)C12
C1=CC2CC2C1
C14H24N2
AgAAAAAAAAAAAAEAAAAgAAAAAAAAAQAAAAAAAIAAAAABAAAASAAAAAAAAAAAAAAAAAAAACAAAAAACAAAAAAAAAAAAAAAACAAAAAAAACAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAEAAAAAAIAAAAAAAAAAAAAAgAAgoAAAAAEgAAAAAAAQAAAAAAAQAAAAAAAAAABAAAAAAABAAAACAAAAAAAAAIABAAAAAAAQAAAAACAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAACAAAAAAAAAAAAAAAAAAA==
16
40
17
41
2
0
220.190002
3.20007
35.880001
0.427496
1
2
3
0.785714
10
2.445229
340.644501
0.001116
138.875931
0.005898
4.918008
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h3,5,7H,1-2,4,6H2
YQDGQEKUTLYWJU-UHFFFAOYSA-N
[C][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
C1CCC2=NC=CC=C2C1
c1cnc2c(c1)CCCC2
C9H11N
AAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAEAAAAAAAAAAQBAAAIAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAEAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAARAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAEAAAAAAAAAAAAAAAAA==
10
21
11
22
2
1
133.089996
1.9604
12.89
0.52688
1
0
0
0.444444
##TITLE=Quinoline, 5,6,7,8-tetrahydro- ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-8387 ##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=10500-57-9 ##$NIST MASS SPEC NO=229243 ##MOLFORM=C9 H11 N ##MW=133 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=15 ##LASTX=135 ##FIRSTY=20 ##MAXX=135 ##MINX=15 ##MAXY=9999 ##MINY=10 ##NPOINTS=77 ##PEAK TABLE=(XY..XY) 15,20 26,80 27,409 28,199 29,40 30,30 37,50 38,179 39,1189 40,119 41,249 42,60 43,10 44,10 45,10 49,20 50,339 51,899 52,509 53,239 54,99 55,30 56,10 58,199 59,159 61,30 62,119 63,469 64,289 65,889 66,189 67,109 68,20 73,10 74,90 75,119 76,149 77,869 78,929 79,859 80,119 81,10 86,10 87,10 88,10 89,149 90,219 91,499 92,509 93,219 94,20 98,10 100,10 101,40 102,119 103,279 104,1249 105,3519 106,529 107,149 108,10 110,10 115,149 116,80 117,1879 118,2099 119,229 120,40 121,10 128,70 129,40 130,1109 131,359 132,9999 133,9889 134,1039 135,60 ##END=
8
0.008888
204.924805
0.000741
97.967415
0.002902
2.027228
10500-57-9
5,6,7,8-Tetrahydroquinoline;10500-57-9;InChI=1/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h3,5,7H,1-2,4,6H;EINECS 234-030-2;ZINC03852740;5,6,7,8-Tetrahydroquinoline;NSC241127;Quinoline, 5,6,7,8-tetrahydro-
5,6,7,8-Tetrahydroquinoline
GDB10_2.2M_Full
0train
InChI=1S/C11H17NO4S/c1-3-11-8(5-4-7(2)16-11)10(11)9(13)6-17(12,14)15/h4-5,7-8,10H,3,6H2,1-2H3,(H2,12,14,15)
SNPLAVKWOWZODS-UHFFFAOYSA-N
[C][C][C][O][C][Branch1][C][C][C][=C][C][Ring1][#Branch1][C][Ring1][Branch2][C][=Branch1][C][=O][C][S][Branch1][C][N][=Branch1][C][=O][=O]
CCC12OC(C)C=CC1C2C(=O)CS(N)(=O)=O
C1=CC2CC2OC1
C11H17NO4S
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17
34
18
35
2
0
259.089996
0.2137
86.459999
0.731324
4
1
4
0.727273
12
0.256281
469.863098
0.001171
230.722061
0.006546
4.838314
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C12H22N2O2/c1-6-4-14-10-9(6)11(15)3-8(13)7(2)12(10,16)5-11/h6-10,14-16H,3-5,13H2,1-2H3
RSSZJZKQQJJSFE-UHFFFAOYSA-N
[C][C][C][N][C][C][Ring1][Branch1][C][Branch1][C][O][C][C][Ring1][=Branch1][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][N][C][Ring1][#Branch2]
CC1CNC2C1C1(O)CC2(O)C(C)C(N)C1
C1CC2CC(C1)C1NCCC21
C12H22N2O2
AAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAABAAAEAAAAAEAAABAACAgAAAAAAAAAAAAAAIAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAggAAAAAEgAAAAAAAAQIAAAABAAIAAAAAAAAAAAABAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAEAAAgAAAAAAAAIAAAAAAAAAAAAAAAAQABAAA==
16
38
18
40
3
0
226.169998
-0.5565
78.510002
0.44652
4
4
0
1
8
2.148376
324.140625
0.00104
195.555634
0.006115
6.144859
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H14O3/c1-2-7(3-4-8)10-6-5-9/h3,8-9H,2,4-6H2,1H3
XUUUBMZCHMWTEG-UHFFFAOYSA-N
[C][C][C][Branch1][Branch1][O][C][C][O][=C][C][O]
CCC(OCCO)=CCO
C7H14O3
ACAAAAAQAAAAAAEAAAAAAAAACAAAAAAAAAAAQAAAAAIAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAIDAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
9
23
0
0
146.089996
0.2815
49.689999
0.547665
3
2
5
0.714286
6
0.004778
99.024345
0.000637
99.849625
0.002598
3.256552
GDB10_2.2M_Full
0train
InChI=1S/C7H6O2/c8-7-5-3-1-2-4-6(7)9-5/h1-6H
ZHQPSCWKRKYVFZ-UHFFFAOYSA-N
[O][=C][C][O][C][Ring1][Ring2][C][=C][C][=C][Ring1][#Branch1]
O=C1C2OC1C=CC=C2
O=C1C2C=CC=CC1O2
C7H6O2
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9
15
10
16
3
0
122.040001
0.4489
26.299999
0.465935
2
0
0
0.285714
6
0.007719
182.961685
0.000676
66.189476
0.001831
5.093765
GDB10_2.2M_Full
0train
InChI=1S/C7H11N3/c1-3-7-4-6(2)10(5-8)9-7/h3,5-6,8H,1,4H2,2H3
ZLVPZDWCZLGRAU-UHFFFAOYSA-N
[C][C][C][C][Branch1][Ring1][C][=C][=N][N][Ring1][#Branch1][C][=N]
CC1CC(C=C)=NN1C=N
C1=NNCC1
C7H11N3
AACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAIgAAAAAAACAAAAAAAIAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAACAAAQAAAAAAABAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAgAAAAAAAAAAAAACAAAAAAAADAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAA==
10
21
10
21
1
0
137.100006
1.22967
39.450001
0.450953
2
1
2
0.428571
8
0.618616
183.290237
0.00087
123.732315
0.002713
5.102162
GDB10_2.2M_Full
0train
InChI=1S/C7H13NO2/c1-4-7(2)5(8-7)6(9)10-3/h5,8H,4H2,1-3H3
DAQLZAMKDWNERE-UHFFFAOYSA-N
[C][C][C][Branch1][C][C][N][C][Ring1][Ring2][C][=Branch1][C][=O][O][C]
CCC1(C)NC1C(=O)OC
C1CN1
C7H13NO2
AAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAACAgAAAAAABAAAAACAAAAAAAAACAAAAAAAAIAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAEgAAAAAAAAQAAAAAAQAAAAAAAAAAAAAABCAABAAAAAAAAAAAgAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
10
23
10
23
1
0
143.089996
0.2999
48.240002
0.446485
3
1
2
0.857143
7
0.514029
157.685089
0.000783
126.307259
0.002687
3.901743
GDB10_2.2M_Full
0train
InChI=1S/C8H16O2/c1-3-4-5-6-10-7-8(2)9/h4-5,8-9H,3,6-7H2,1-2H3
OEJDXOYKCWBNRY-UHFFFAOYSA-N
[C][C][C][=C][C][O][C][C][Branch1][C][C][O]
CCC=CCOCC(C)O
C8H16O2
AgAAAACAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAgAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEDAAAAAAAAQIAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAQAAAAAAAA==
10
26
9
25
0
0
144.119995
1.35
29.459999
0.465942
2
1
5
0.75
6
0.004526
87.258385
0.000605
89.359398
0.002849
3.235224
GDB10_2.2M_Full
0train
InChI=1S/C10H14N2O/c1-8(2)11-10(13)12-9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,11,12,13)
CIBUQXSYGPGEGX-UHFFFAOYSA-N
[C][C][Branch1][C][C][N][=C][Branch1][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
CC(C)N=C(O)Nc1ccccc1
c1ccccc1
C10H14N2O
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAIAQAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAgAgAAEAAAAAAAAAAQAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAgAAAAABAAAAAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAABAAAAAAAAAAAAAA==
13
27
13
27
1
1
178.110001
2.4209
44.619999
0.539267
1
2
2
0.3
10
0.012014
280.236023
0.000978
120.349861
0.003734
2.212005
19895-44-4
3-phenyl-1-propan-2-ylurea;1-isopropyl-3-phenyl-urea;1-ISOPROPYL-3-PHENYLUREA;3-phenyl-1-propan-2-yl-urea;19895-44-4;Urea,N-(1-methylethyl)-N'-phenyl-;1-ISOPROPYL-3-PHENYLUREA;Urea, N-(1-methylethyl)-N'-phenyl-
3-phenyl-1-propan-2-ylurea
NIST_Full
0train
InChI=1S/C8H14O/c1-5-7-3-6(9-2)4-8(5)7/h5-8H,3-4H2,1-2H3
JSVRTSIHVBUVGI-UHFFFAOYSA-N
[C][O][C][C][C][C][Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1]
COC1CC2C(C)C2C1
C1CC2CC2C1
C8H14O
AAAAAAAAAAAAAAAAAACAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAABAAAAAAAAAAACAACAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAgAAAAAAAAAAAAgAAAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAQAAA==
9
23
10
24
2
0
126.099998
1.6773
9.23
0.519083
1
0
1
1
6
0.015977
109.736046
0.000681
55.01955
0.002027
3.957211
GDB10_2.2M_Full
0train
InChI=1S/C5H7N3O2/c1-3-8(4-9)5(10)7-6-2/h3-4H,1-2H2,(H,7,10)
XCWGTBKAVDRSNW-UHFFFAOYSA-N
[C][=C][N][Branch1][Ring1][C][=O][C][=Branch1][C][=O][N][N][=C]
C=CN(C=O)C(=O)NN=C
C5H7N3O2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAQgAAAAAIAAABAAAAAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAAAYAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAQAAAABAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAgAAAAAAAAAAAAAQAAAAAAAA==
10
17
9
16
0
0
141.050003
-0.0865
61.77
0.339017
3
1
3
0
8
0.004089
167.731873
0.000719
147.885941
0.002625
4.47643
GDB10_2.2M_Full
0train
InChI=1S/C8H10O2/c1-2-7-5-3-8(10-7)6(5)4-9/h1,5-9H,3-4H2
IETCOZBSBCDSIH-UHFFFAOYSA-N
[O][C][C][C][C][C][Ring1][Ring2][C][Branch1][Ring2][O][Ring1][Branch1][C][#C]
OCC1C2CC1C(O2)C#C
C1OC2CC1C2
C8H10O2
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEABABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACEAAAAAAAEAAAAAAAQgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAQAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAEAAICAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAACAAA==
10
20
11
21
3
0
138.070007
0.0154
29.459999
0.51732
2
1
1
0.75
6
0.014135
182.186844
0.0007
113.624062
0.002813
5.716837
GDB10_2.2M_Full
0train
InChI=1S/C12H28N4O/c1-6(2)16-10-5-9(14)12(17-8(10)4)11(15)7(3)13/h6-12,16H,5,13-15H2,1-4H3
OGMMGBKFEIZVKE-UHFFFAOYSA-N
[C][C][Branch1][C][C][N][C][C][C][Branch1][C][N][C][Branch1][=Branch1][O][C][Ring1][#Branch1][C][C][Branch1][C][N][C][Branch1][C][C][N]
CC(C)NC1CC(N)C(OC1C)C(N)C(C)N
C1CCOCC1
C12H28N4O
AgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAACAAAAQAAAAAAAAgQAAAAAgAAAAAAAAAAAAAgAQAIAAAAAAAAAAAABAAAAACQACAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAQAAAAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAACAAAAEA==
17
45
17
45
1
0
244.229996
-0.4678
99.32
0.535789
5
4
4
1
8
0.205583
234.545517
0.001034
196.957626
0.006272
4.735083
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C17H14/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15/h1-12H,13H2
FTXLGZQLFOVOKK-UHFFFAOYSA-N
[C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P]
C1=C(c2ccccc2)CC(c2ccccc2)=C1
C1=C(c2ccccc2)CC(c2ccccc2)=C1
C17H14
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEBAACAAAAAAAAAAgAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAIAAAAAAAAAAAAAAA==
17
31
19
33
3
2
218.110001
4.5573
0
0.692942
0
0
2
0.058824
6
3.612374
506.002014
0.001266
58.849625
0.004393
1.932728
4982-34-7
(4-phenyl-1-cyclopenta-1,3-dienyl)benzene;4982-34-7;NSC57276;SR-01000632391-1;NRB 01379;C17H14
(4-phenyl-1-cyclopenta-1,3-dienyl)benzene
NIST_Full
0train
InChI=1S/C13H25N3/c1-8-12(4)7-16(12)10-11(3,14)6-15-9(2)13(8,10)5/h8-10,15H,6-7,14H2,1-5H3
LBAXBIVSGZVGOG-UHFFFAOYSA-N
[C][C][C][Branch1][C][C][C][N][Ring1][Ring2][C][C][Ring1][#Branch1][Branch1][C][C][C][Branch1][C][C][N][C][C][Ring1][Branch2][Branch1][C][C][N]
CC1C2(C)CN2C2C1(C)C(C)NCC2(C)N
C1CC2C(CN1)CC1CN12
C13H25N3
AAIAAAAAAAAAAAAAIBAAAAAgAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAAEAAAAAACAAAAgAIAAAAAAAAAAAAAAAAAIAAAAAAAABIAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAABAAAACAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAACAAAAAAACAA==
16
41
18
43
3
0
223.199997
0.7944
41.060001
0.59676
3
2
0
1
7
2.479625
340.069397
0.001035
201.147354
0.00608
5.607617
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H16N2/c1-4-5-10-6-8(7-10)9(2)3/h4,8H,1,5-7H2,2-3H3
WFBQDAWDIARBKQ-UHFFFAOYSA-N
[C][N][Branch1][C][C][C][C][N][Branch1][Ring2][C][C][=C][C][Ring1][#Branch1]
CN(C)C1CN(CC=C)C1
C1CNC1
C8H16N2
AAAQAABAAAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAAAAIAAAAAAAAAAACAAAAAAAAAAACAAAAAECAEAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
26
10
26
1
0
140.130005
0.4182
6.48
0.524122
2
0
3
0.75
6
0.010502
114.426003
0.000672
83.7649
0.002545
2.60483
GDB10_2.2M_Full
0train
InChI=1S/C12H15BrN2O2/c1-4-5-15-10-9(17-12(15)14)6-8(13)7(2)11(10)16-3/h6,14H,4-5H2,1-3H3
XKHPYOFNWJNARP-UHFFFAOYSA-N
[C][C][C][N][C][=Branch1][C][=N][O][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch2]
CCCN1C(=N)OC2=C1C(OC)=C(C)C(Br)=C2
N=c1[nH]c2ccccc2o1
C12H15BrN2O2
AAAAAAAAAAAAAAEABAAAAAAAAAAAAAAAAAAAAAAAQBAAAAAAQAAAAABgAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAAAAACAAAAAAAEAAACAAAAAAAEAAAAAAAAABAQAEAACAgAgAAgAAAAAAACAAAAAAAAAAAAAAAAAAAgAAgAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAQAAAAAAAAAAAAEAAQAAAAAAAIAQAACAAAAAAAAAAAgAAAAEAAAEAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAIA==
17
32
18
33
2
2
298.029999
3.20329
51.150002
0.945851
4
1
3
0.416667
13
0.063761
612.973633
0.001132
225.126587
0.006624
3.182579
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H11N/c1-2-10-7-8-5-3-4-6-9(8)10/h3-6H,2,7H2,1H3
NIGANCCILKCDEZ-UHFFFAOYSA-N
[C][C][N][C][C][=C][C][=C][C][=C][Ring1][Branch2][Ring1][=Branch1]
CCN1CC2=CC=CC=C12
c1ccc2c(c1)CN2
C9H11N
AAAAAAQAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAAgAAAAMAAAAAAAAAAAAAAACAAAAAABAAAAAAAACAAAAAAAAACAAAABAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAEAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAABAAAAAAAAAAAAAAAAg==
10
21
11
22
2
1
133.089996
2.0265
3.24
0.566221
1
0
1
0.333333
7
0.012782
242.23851
0.000731
114.12104
0.002883
1.955747
8-ethyl-8-azabicyclo[4.2.0]octa-1,3,5-triene
8-ethyl-8-azabicyclo[4.2.0]octa-1,3,5-triene
GDB10_2.2M_Full
0train
InChI=1S/C7H13NO2/c9-4-7-6(10-7)1-5-2-8-3-5/h5-9H,1-4H2
VHXZVWLZMMHGQP-UHFFFAOYSA-N
[O][C][C][O][C][Ring1][Ring1][C][C][C][N][C][Ring1][Ring2]
OCC1OC1CC1CNC1
C1NCC1CC1CO1
C7H13NO2
AAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAIAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAEAAAAAAAAAAAAAAAAAAQAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAQAAAAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAgAEAAAACAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAA==
10
23
11
24
2
0
143.089996
-0.6444
44.790001
0.516236
3
2
3
1
7
0.008543
124.774513
0.000656
106.343109
0.002737
3.755927
GDB10_2.2M_Full
0train
InChI=1S/C8H9NO/c10-7-2-1-6-5-9-8(6)4-3-7/h1-4,6,8-9H,5H2
SRRXQWVZPQVNRX-UHFFFAOYSA-N
[O][=C][C][=C][C][C][N][C][Ring1][Ring2][C][=C][Ring1][=Branch2]
O=C1C=CC2CNC2C=C1
O=C1C=CC2CNC2C=C1
C8H9NO
AAAAAIAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAABAgAAAAAAAAAAAEAAAAAAAAAAAAAIAABAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAgAAAAAAAAAgAAAAAAAAACQAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAACAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
11
20
2
0
135.070007
0.2695
29.1
0.516243
2
1
0
0.375
7
0.011878
195.297485
0.000693
117.402
0.002797
4.269258
GDB10_2.2M_Full
0train
InChI=1S/C9H10O/c1-3-4-8-5-7(2)6-9(8)10/h5,8H,6H2,1-2H3
KUAINLOPFCPKMN-UHFFFAOYSA-N
[C][C][#C][C][C][=C][Branch1][C][C][C][C][Ring1][=Branch1][=O]
CC#CC1C=C(C)CC1=O
O=C1CC=CC1
C9H10O
AEAAAAQAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAgAABAAAAIAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAABAAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAQEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAA==
10
20
10
20
1
0
134.070007
1.545
17.07
0.362599
1
0
0
0.444444
7
0.005745
237.189224
0.000659
83.509773
0.002781
4.532829
GDB10_2.2M_Full
0train
InChI=1S/C4H7N3O2S/c5-4-7-6-2-1-3-10(7,8)9/h2,4-5H,1,3H2
JSITWMJXFYXLIX-UHFFFAOYSA-N
[N][=C][N][N][=C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O]
N=CN1N=CCCS1(=O)=O
O=S1(=O)CCC=NN1
C4H7N3O2S
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10
17
10
17
1
0
161.029999
-0.38523
73.589996
0.420034
4
1
1
0.5
9
0.00459
255.67627
0.000704
173.322159
0.002554
4.757131
GDB10_2.2M_Full
0train
InChI=1S/C5H8N2O2/c6-5-3(1-9-7-5)4-2-8-4/h3-4H,1-2H2,(H2,6,7)
CEXOBTGFHDPGTF-UHFFFAOYSA-N
[N][=C][N][O][C][C][Ring1][Branch1][C][C][O][Ring1][Ring1]
N=C1NOCC1C1CO1
N=C1NOCC1C1CO1
C5H8N2O2
AAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAAAAEAAAAAAAAAAAAAABAgAAAAAIAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAACAAAFAAAAAAAAAAACAAAAABAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA==
9
17
10
18
2
0
128.059998
-0.48653
57.639999
0.468501
3
2
1
0.8
7
0.005404
143.893417
0.00066
142.689713
0.002443
5.134688
GDB10_2.2M_Full
0train
InChI=1S/C6H9N3O/c1-5(2-9-10)6-3-7-8-4-6/h2-5,10H,1H3,(H,7,8)
YCNOWCCTQZSRLD-UHFFFAOYSA-N
[C][C][Branch1][Ring2][C][=N][O][C][=C][N][N][=C][Ring1][Branch1]
CC(C=NO)C1=CNN=C1
c1cn[nH]c1
C6H9N3O
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10
19
10
19
1
1
139.070007
0.9732
61.27
0.364119
3
2
2
0.333333
7
0.005697
204.777328
0.000773
118.961128
0.002795
4.126675
GDB10_2.2M_Full
0train
InChI=1S/C12H20N4O/c1-5-17-8-12-11(13-4)7-15-10(3)14-6-9(2)16-12/h6-7,13H,5,8H2,1-4H3,(H,14,15)
BKWYAXZTWBMDRR-UHFFFAOYSA-N
[C][C][O][C][C][=N][C][Branch1][C][C][=C][N][C][Branch1][C][C][=N][C][=C][Ring1][O][N][C]
CCOCC1=NC(C)=CNC(C)=NC=C1NC
c1cncc[nH]cnc1
C12H20N4O
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17
37
17
37
1
1
236.160004
2.12414
62.830002
0.840248
4
2
4
0.5
11
0.043144
413.218414
0.001171
226.170395
0.006729
3.596492
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H11N3/c1-2-4-8-6-9-10-5-7(10)3-1/h1,3,6-7H,2,4-5H2,(H,8,9)
FTARLSILRRJGGA-UHFFFAOYSA-N
[C][C][C][=C][C][C][N][C][=N][N][Ring1][#Branch2][Ring1][=Branch2]
C1C2C=CCCNC=NN12
C1=CC2CN2N=CNCC1
C7H11N3
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10
21
11
22
2
0
137.100006
0.1634
27.4
0.380286
3
1
0
0.571429
8
0.006367
173.690033
0.000819
132.546097
0.002884
5.297943
GDB10_2.2M_Full
0train
InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2
IZEZAMILKKYOPW-UHFFFAOYSA-N
[N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1]
Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
c1ccccc1
C6H4Cl2N2O2
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12
16
12
16
1
1
205.960007
2.4838
69.160004
0.436427
3
1
1
0
##TITLE=2,4-Dichloro-6-nitroaniline ##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=2683-43-4 ##$NIST MASS SPEC NO=133775 ##MOLFORM=C6 H4 Cl2 N2 O2 ##MW=206 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=4 ##LASTX=211 ##FIRSTY=12 ##MAXX=211 ##MINX=4 ##MAXY=9999 ##MINY=12 ##NPOINTS=115 ##PEAK TABLE=(XY..XY) 4,12 16,121 26,77 28,719 30,1911 32,75 35,164 36,217 37,732 38,701 39,288 40,84 41,163 45,317 46,534 47,235 48,166 49,604 50,569 51,636 52,2029 53,312 60,455 61,1757 62,2829 63,2243 64,533 65,918 66,67 71,188 72,604 73,1673 74,788 75,1150 76,1021 77,237 78,420 80,74 83,297 84,238 85,549 86,456 87,503 88,1449 89,1272 90,1715 91,137 95,132 96,423 97,3288 98,801 99,1261 100,347 101,251 102,70 103,159 104,95 106,61 107,354 108,135 109,316 110,336 111,151 112,544 113,194 114,215 120,52 121,208 122,117 123,52 124,9147 125,2177 126,3157 127,607 131,59 132,226 133,1951 134,281 135,1384 136,166 137,453 138,42 139,171 140,107 141,68 145,57 146,84 148,1800 149,181 150,1122 151,89 152,184 158,125 160,8334 161,835 162,5016 163,442 164,918 165,77 172,59 176,1279 177,137 178,742 179,59 180,125 189,274 190,143 191,237 192,78 206,9999 207,860 208,6835 209,525 210,1157 211,78 ##END=
8
0.46696
340.565125
0.00094
164.484543
0.003739
2.175594
2683-43-4
2,4-Dichloro-6-nitroaniline;2,4-dichloro-6-nitro-aniline;(2,4-dichloro-6-nitro-phenyl)amine;2683-43-4;ZINC03860989;126004_ALDRICH;4,6-Dichloro-2-nitroaniline;InChI=1/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H;2,4-Dichloro-6-nitroaniline;2,4-Dichloro-6-nitrophenylamine;EINECS 220-241-7;T0517-8621;NSC28582;SBB003479
2,4-Dichloro-6-nitroaniline
NIST_Full
0train
InChI=1S/C6H12N2O2/c1-2-3-6(9)4-10-8-5(6)7/h9H,2-4H2,1H3,(H2,7,8)
ANCGTKDYXHRRJV-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][O][C][O][N][C][Ring1][=Branch1][=N]
CCCC1(O)CONC1=N
N=C1CCON1
C6H12N2O2
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10
22
10
22
1
0
144.089996
0.02967
65.339996
0.511949
3
3
2
0.833333
7
0.006027
148.683243
0.000708
135.255127
0.002692
4.766552
GDB10_2.2M_Full
0train
InChI=1S/C8H10O2/c1-3-5-6(3)9-4(2)7-8(5)10-7/h3,5-8H,2H2,1H3
OCGNUMXTQRMDDS-UHFFFAOYSA-N
[C][C][C][O][C][=Branch1][C][=C][C][O][C][Ring1][Ring1][C][Ring1][=Branch2][Ring1][Branch2]
CC1C2OC(=C)C3OC3C12
C=C1OC2CC2C2OC12
C8H10O2
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10
20
12
22
3
0
138.070007
0.9322
21.76
0.464391
2
0
0
0.75
7
0.02934
209.303131
0.000735
143.718796
0.002904
5.28581
GDB10_2.2M_Full
0train
InChI=1S/C13H22O4/c1-5-9(14)11-12(16)8(3)10(15)7-13(11,6-2)17-4/h8-9,11,14H,5-7H2,1-4H3
AFMKAJUYTIKVKU-UHFFFAOYSA-N
[C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][=Branch2][Branch1][Ring1][C][C][O][C]
CCC(O)C1C(=O)C(C)C(=O)CC1(CC)OC
O=C1CCCC(=O)C1
C13H22O4
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17
39
17
39
1
0
242.149994
1.3467
63.599998
0.755715
4
1
4
0.846154
8
0.320356
306.541321
0.001046
184.869171
0.006295
4.613307
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C12H17NO4/c1-4-11(16,6-13)5-12(7-14)9(3)17-8(2)10(12)15/h1,8-10,14-16H,5,7H2,2-3H3
IPIZSMFBUAHGOR-UHFFFAOYSA-N
[C][C][O][C][Branch1][C][C][C][Branch1][Ring1][C][O][Branch1][N][C][C][Branch1][C][O][Branch1][Ring1][C][#C][C][#N][C][Ring1][#C][O]
CC1OC(C)C(CO)(CC(O)(C#C)C#N)C1O
C1CCOC1
C12H17NO4
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17
34
17
34
1
0
239.119995
-0.58882
93.709999
0.451946
5
3
3
0.75
9
0.473323
355.682373
0.00108
199.777695
0.006246
5.350017
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H7NO2/c8-7-3-1-5-6(10-5)4(3)2-9-7/h2,5-6H,1,8H2
QRLAKSXXYNJURT-UHFFFAOYSA-N
[N][C][=C][C][C][O][C][Ring1][Ring1][C][Ring1][=Branch1][=C][O][Ring1][=Branch2]
NC1=C2CC3OC3C2=CO1
c1occ2c1CC1OC21
C7H7NO2
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10
17
12
19
3
1
137.050003
0.8578
51.689999
0.539292
3
1
0
0.428571
8
0.018549
291.796265
0.000796
142.343109
0.002956
4.508606
GDB10_2.2M_Full
0train
InChI=1S/C13H20N2O2/c1-3-15-8(7-16)4-9-10(15)5-13(2)6-11(17)14-12(9)13/h7-10,12H,3-6H2,1-2H3,(H,14,17)
FSNFTMBTDDMNTR-UHFFFAOYSA-N
[C][C][N][C][Branch2][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch2][Ring1][#Branch1][C][=O]
CCN1C(CC2C1CC1(C)CC(=O)NC21)C=O
O=C1CC2CC3NCCC3C2N1
C13H20N2O2
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17
37
19
39
3
0
236.149994
0.5628
49.41
0.712843
3
1
2
0.846154
10
1.749357
381.615753
0.001166
227.032822
0.007063
5.130791
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C4H11NO3S/c1-9(7,8)5-3-2-4-6/h5-6H,2-4H2,1H3
NOFYEXWWSDGTDS-UHFFFAOYSA-N
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O]
CS(=O)(=O)NCCCO
C4H11NO3S
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9
20
8
19
0
0
153.050003
-1.082
66.400002
0.504691
3
2
4
1
7
0.003934
151.195679
0.000621
128.310516
0.002092
2.13938
N-(3-hydroxypropyl)methanesulfonamide
N-(3-hydroxypropyl)methanesulfonamide
GDB10_2.2M_Full
0train
InChI=1S/C7H7NO2/c1-5(3-9)7-8-6(2)4-10-7/h3-4H,1H2,2H3
GASTUOUBXNOAFL-UHFFFAOYSA-N
[C][C][=C][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=Branch1][C][=C][C][=O]
CC1=COC(=N1)C(=C)C=O
c1cocn1
C7H7NO2
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10
17
10
17
1
1
137.050003
1.19512
43.099998
0.45396
3
0
2
0.142857
8
0.005624
262.324738
0.000694
126.137337
0.002738
3.786711
GDB10_2.2M_Full
0train
InChI=1S/C12H12N2OS/c1-2-11-5-8(10-9(11)6-16-13-10)12(14-11)3-4-15-7-12/h1,6,8,14H,3-5,7H2
KJVALEZYXIYVRQ-UHFFFAOYSA-N
[C][#C][C][C][C][Branch1][#Branch2][C][=N][S][C][=C][Ring1][Branch2][Ring1][Branch1][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][N][Ring1][=C]
C#CC12CC(C3=NSC=C13)C1(CCOC1)N2
c1snc2c1C1CC2C2(CCOC2)N1
C12H12N2OS
AAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAABAAAAAAAAAAAAEAjAAAIAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAgCEAAAEAAAEAAAAAAAAgAAAEAEAAAAAAAAAQAAggAAAQgAAAAAAIAAQAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAACAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAQQAAAAAAoAAAAAAAAAAQAAAABAAQAAAAAAAAA==
16
28
19
31
4
1
232.070007
1.2212
34.150002
0.682968
4
1
0
0.583333
12
0.647601
497.362183
0.001226
212.238831
0.006886
6.590052
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H12N2S/c1-3-7(2)4-9(5-7)6(8)10/h3H,1,4-5H2,2H3,(H2,8,10)
WMZWBLVVTPOLQE-UHFFFAOYSA-N
[C][C][Branch1][=N][C][N][Branch1][Ring2][C][Ring1][Ring2][C][Branch1][C][N][=S][C][=C]
CC1(CN(C1)C(N)=S)C=C
C1CNC1
C7H12N2S
AAAQAAAAAAAAAAAAAkAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAAAAAAAAAAAAQBAAAAAAAAAAAAAAAAAAIAAAAAAAAAQAAAAAAAAAECAAgAAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAACAAAAAA==
10
22
10
22
1
0
156.070007
0.7379
29.26
0.448264
1
1
1
0.571429
7
0.005692
170.444916
0.000699
99.611267
0.002622
3.64008
GDB10_2.2M_Full
0train
InChI=1S/C8H11NO/c1-3-7-6-9-5-4-8(7)10-2/h1,9H,4-6H2,2H3
DISLCFRRWHFJFK-UHFFFAOYSA-N
[C][O][C][=C][Branch1][#Branch1][C][N][C][C][Ring1][=Branch1][C][#C]
COC1=C(CNCC1)C#C
C1=CCNCC1
C8H11NO
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10
21
10
21
1
0
137.080002
0.5134
21.26
0.531692
2
1
1
0.5
7
0.005296
187.9245
0.000672
109.212524
0.002731
3.764724
GDB10_2.2M_Full
0train
InChI=1S/C5H10BrCl/c6-4-2-1-3-5-7/h1-5H2
PHHNNDKXQVKJEP-UHFFFAOYSA-N
[Cl][C][C][C][C][C][Br]
ClCCCCCBr
C5H10BrCl
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAAAAAAAAAA==
7
17
6
16
0
0
183.970001
2.7904
0
0.466708
0
0
4
1
##TITLE=Pentane, 1-bromo-5-chloro- ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Chuck Anderson, Aldrich Chemical Co. ##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=54512-75-3 ##$NIST MASS SPEC NO=107472 ##MOLFORM=C5 H10 Br Cl ##MW=184 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=14 ##LASTX=188 ##FIRSTY=5 ##MAXX=188 ##MINX=14 ##MAXY=9999 ##MINY=1 ##NPOINTS=115 ##PEAK TABLE=(XY..XY) 14,5 15,41 16,1 24,1 25,8 26,199 27,1866 28,407 29,1107 30,27 31,16 32,13 33,16 34,11 35,25 36,31 37,92 38,245 39,2373 40,433 41,6992 42,1613 43,1677 44,55 45,1 47,15 48,21 49,484 50,114 51,336 52,64 53,696 54,128 55,4398 56,203 57,6 60,12 61,85 62,162 63,917 64,63 65,355 66,36 67,996 68,1613 69,9999 70,494 71,13 72,4 73,26 74,10 75,156 76,154 77,120 78,54 79,57 80,26 81,37 82,25 83,5 85,1 86,2 87,4 88,3 89,24 90,3 91,67 92,10 93,193 94,13 95,174 96,6 97,2 99,1 102,1 104,2942 105,941 106,1028 107,909 108,112 109,617 110,14 116,2 117,8 118,1 119,48 120,77 121,52 122,72 123,12 127,2 128,1 129,2 131,1 133,4 135,123 136,5 137,120 138,5 141,3 143,4 147,1 148,537 149,31 150,530 151,29 152,1 156,5 158,6 160,2 184,19 185,1 186,23 187,1 188,6 ##END=
5
0.314956
27.261126
0.000779
53.22942
0.00169
2.454325
54512-75-3
1-Bromo-5-chloropentane;1-bromo-5-chloro-pentane;54512-75-3;EINECS 259-193-7;241660_ALDRICH;16690_FLUKA;1-Bromo-5-chloropentane;NSC50474;Pentane, 1-bromo-5-chloro-;NSC 50474
1-Bromo-5-chloropentane
NIST_Full
0train
InChI=1S/C6H13N3O/c1-2-8-9-4-3-5(10)6(9)7/h5,7-8,10H,2-4H2,1H3
WOMNDUIGUIBRFZ-UHFFFAOYSA-N
[C][C][N][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][=N]
CCNN1CCC(O)C1=N
N=C1CCCN1
C6H13N3O
AAAAAAABAAEAAAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAAACAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAEAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAgAAgAAAAAAAAAAAAQAAAAAAAAAAAAAAAAIAAAAAAAAAIAAAEAAAABAAAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
23
10
23
1
0
143.110001
-0.44523
59.349998
0.490647
3
3
2
0.833333
7
0.004544
134.95462
0.000633
126.052612
0.002726
4.320952
GDB10_2.2M_Full
0train
InChI=1S/C4H12N2O3S/c1-10(8,9)6-2-4(5)3-7/h4,6-7H,2-3,5H2,1H3
YHZFXFGQVXHNQE-UHFFFAOYSA-N
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][N][C][O]
CS(=O)(=O)NCC(N)CO
C4H12N2O3S
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10
22
9
21
0
0
168.059998
-2.1448
92.419998
0.446224
4
3
4
1
7
0.675237
176.941727
0.000802
148.464157
0.002573
3.126164
GDB10_2.2M_Full
0train
InChI=1S/C6H5NO2/c1-2-9-6(5-8)3-4-7/h2-3,5H,1H2
DAVQNVIBMAEOKU-UHFFFAOYSA-N
[C][=C][O][C][Branch1][Ring1][C][=O][=C][C][#N]
C=COC(C=O)=CC#N
C6H5NO2
AAAAAAAAAAAABAAAAAAAAAEAACAAQAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAABAAABADAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAABAAAAAQAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAA==
9
14
8
13
0
0
123.029999
0.75288
50.09
0.240648
3
0
3
0
7
0.003994
175.987106
0.000664
108.17318
0.00233
4.292143
GDB10_2.2M_Full
0train
InChI=1S/C10H14/c1-5-9(4)10(6-7-10)8(2)3/h1,9H,2,6-7H2,3-4H3
KCMBPJUWXURBIJ-UHFFFAOYSA-N
[C][C][Branch1][Ring1][C][#C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Branch1][C][C][=C]
CC(C#C)C1(CC1)C(C)=C
C1CC1
C10H14
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAACEAAAAAAAEAAAAAAAEIAAAAAEgAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAgAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAA==
10
24
10
24
1
0
134.110001
2.612
0
0.402039
0
0
2
0.6
6
0.010809
188.574081
0.000712
55.339851
0.002401
4.377203
GDB10_2.2M_Full
0train
InChI=1S/C8H13NO/c1-6-3-4-8(10-2)7(9)5-6/h4-5,7H,3,9H2,1-2H3
YIOHSFONBGLTGW-UHFFFAOYSA-N
[C][O][C][=C][C][C][Branch1][C][C][=C][C][Ring1][#Branch1][N]
COC1=CCC(C)=CC1N
C1=CCC=CC1
C8H13NO
AAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAIAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAQEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAIAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAgAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAQAAAAAEAAAABAAAIAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAIgAAAAAAAAIAA==
10
23
10
23
1
0
139.100006
1.194
35.25
0.553774
2
1
1
0.5
7
0.007927
181.696609
0.000653
102.833328
0.002746
4.15348
GDB10_2.2M_Full
0train
InChI=1S/C8H12O2/c1-7-4-5-8(10-7)3-2-6-9/h2-3,5,7,9H,4,6H2,1H3
QOCHJPKKQSNUFX-UHFFFAOYSA-N
[C][C][C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][O]
CC1CC=C(O1)C=CCO
C1=COCC1
C8H12O2
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAIAAAAAAAEAAABAAAAAAAAAQAAAAAAAAIAAAAAICAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAACAACAAEABAAABAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAACAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAgCAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
10
22
1
0
140.080002
1.2276
29.459999
0.624692
2
1
2
0.5
7
0.006561
158.640533
0.000705
106.529327
0.002719
4.100525
GDB10_2.2M_Full
0train
InChI=1S/C11H14N2O2S/c1-7(14)2-9-3-8(5-12-9)4-10-6-16-11(15)13-10/h3,6,9,12H,2,4-5H2,1H3,(H,13,15)
JFBKQJSUESQJIF-UHFFFAOYSA-N
[C][C][=Branch1][C][=O][C][C][N][C][C][Branch1][N][C][C][=C][S][C][Branch1][C][O][=N][Ring1][=Branch1][=C][Ring1][N]
CC(=O)CC1NCC(CC2=CSC(O)=N2)=C1
C1=C(Cc2cscn2)CNC1
C11H14N2O2S
AAAAAAAgAAAAAAEAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAAAAAAAABAAACAAAAAAAEAAAAAAIAAAAAIAAAAAAAAAAAAAQAAAAQEAAAAAAAAAAAAAQAAoAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABBAQAAAAEAAAAAAAAABAAAIAAAAAEAAgAAAAAgEAAAAAAAAAAEABAAAAAAAIAAAAAAAAAAAAAAEAAAAgAAEAggAAACgAAAAAAAAAAAAAAAAAAAAAA==
16
30
17
31
2
1
238.080002
1.2685
62.220001
0.775396
5
2
4
0.454545
13
0.024424
425.373993
0.000974
215.93483
0.006358
4.415753
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H12O2/c1-6(3-9)8-2-7(8)4-10-5-8/h7,9H,1-5H2
RHMDEYKZDQEWCK-UHFFFAOYSA-N
[O][C][C][=Branch1][C][=C][C][C][C][Ring1][Ring1][C][O][C][Ring1][=Branch1]
OCC(=C)C12CC1COC2
C1OCC2CC12
C8H12O2
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAABAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAEAAAAAAAAAAIAQAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAEgAAACAEAAAAAAAAAAAAAAAAAACCAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAEAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA==
10
22
11
23
2
0
140.080002
0.5714
29.459999
0.568143
2
1
2
0.75
6
0.014415
176.096405
0.000711
103.264664
0.002782
4.721419
GDB10_2.2M_Full
0train
InChI=1S/C8H17NO/c1-7-3-4-8(7)10-6-2-5-9/h7-8H,2-6,9H2,1H3
DRXOIICERNIIRD-UHFFFAOYSA-N
[C][C][C][C][C][Ring1][Ring2][O][C][C][C][N]
CC1CCC1OCCCN
C1CCC1
C8H17NO
ACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAACAAAAAAAAAAAAAAQAAAgAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAEAAAAAAAAACAAIAAAAQAAAAAAAAAAAAAAAAACAAAAAAAAIAAAQAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAgABAAgAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
10
27
10
27
1
0
143.130005
1.1503
35.25
0.599078
2
1
4
1
6
0.006125
95.258385
0.00067
95.248367
0.002813
3.151681
GDB10_2.2M_Full
0train
InChI=1S/C8H11NO/c1-5-7-4-9(7)3-6-2-8(5)10-6/h6-8H,1-4H2
PCFKIYHHCMLZBG-UHFFFAOYSA-N
[C][=C][C][C][N][Ring1][Ring1][C][C][C][C][Ring1][Branch2][O][Ring1][Ring2]
C=C1C2CN2CC2CC1O2
C=C1C2CC(CN3CC13)O2
C8H11NO
AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAAAAAAAAQAAAAAAAAAAAAAgECAIAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAABAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAQAAAAIAAAAAAAgAAAAAAAAAAAACAAAAIAA==
10
21
12
23
4
0
137.080002
0.3979
12.24
0.353657
2
0
0
0.75
8
0.013193
191.434265
0.000784
147.310516
0.002899
5.548097
GDB10_2.2M_Full
0train
InChI=1S/C6H11N3O/c1-5-6-3-8(6)7-4-9(5)10-2/h4-6H,3H2,1-2H3
CGDLCTBVLCOPNG-UHFFFAOYSA-N
[C][O][N][C][=N][N][C][C][Ring1][Ring1][C][Ring1][#Branch1][C]
CON1C=NN2CC2C1C
C1=NN2CC2CN1
C6H11N3O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAQIAAAEAAAAAAAAAAAAAgAAAAAQAAAAAECAAAAAAAAAAAAAAAgAAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAABAAAAAAAAAAAAAAAAAAAAAAAYACAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAEAIAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAAAAAACAAAA==
10
21
11
22
2
0
141.089996
-0.1206
27.84
0.476394
4
0
1
0.833333
8
0.538216
170.37587
0.000811
171.100098
0.002884
5.150086
GDB10_2.2M_Full
0train
InChI=1S/C7H3Cl2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
PUJSUOGJGIECFQ-UHFFFAOYSA-N
[Cl][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][#N]
ClC1=CC(=CC(Cl)=C1)C#N
c1ccccc1
C7H3Cl2N
AAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAEABAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
13
10
13
1
1
170.960007
2.86508
23.790001
0.589627
1
0
0
0
##TITLE=3,5-Dichlorobenzonitrile ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-6528 ##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=6575-00-4 ##$NIST MASS SPEC NO=235077 ##MOLFORM=C7 H3 Cl2 N ##MW=171 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=25 ##LASTX=176 ##FIRSTY=20 ##MAXX=176 ##MINX=25 ##MAXY=9999 ##MINY=10 ##NPOINTS=78 ##PEAK TABLE=(XY..XY) 25,20 26,20 27,10 28,10 35,40 36,99 37,289 38,159 39,30 43,10 47,80 48,50 49,239 50,1039 51,139 52,40 54,30 55,20 60,139 61,179 62,149 63,90 64,40 67,139 68,80 69,20 71,30 72,169 73,339 74,529 75,679 76,249 77,20 83,20 84,259 85,349 86,209 87,109 88,30 95,10 96,20 97,40 98,80 99,399 100,1589 101,209 102,10 107,30 108,60 109,279 110,239 111,139 112,80 113,20 119,10 120,30 121,10 122,30 124,10 133,10 134,60 135,249 136,1839 137,219 138,609 139,50 144,80 145,40 146,60 147,20 148,10 170,20 171,9999 172,839 173,6429 174,519 175,1069 176,90 ##END=
6
0.0086
267.897858
0.000705
72.18338
0.002574
2.034382
6575-00-4
3,5-dichlorobenzonitrile;6575-00-4;AI3-34463;EINECS 229-495-3;NSC109596;ST5308522;3,5-dichlorobenzonitrile;139394_ALDRICH;ZINC00159427;InChI=1/C7H3Cl2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3;benzonitrile, 3,5-dichloro-
3,5-dichlorobenzonitrile
GDB10_2.2M_Full
0train
InChI=1S/C7H9NO2/c1-3-4-6-5(2)10-7(9)8-6/h5-6H,1-2H3,(H,8,9)
KAQVLSJUZRMEEN-UHFFFAOYSA-N
[C][C][#C][C][N][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C]
CC#CC1NC(=O)OC1C
O=C1NCCO1
C7H9NO2
AAAAAAAAAgAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAACAABAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAABAEABAAAAQAABAAAQAAAAAAAAAAAAAAAAAAABAAAAQAAAAAAAAAAAAQAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAEAAAAAAAAAQAAAAAAAAABACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
10
19
1
0
139.059998
0.5066
38.330002
0.496331
2
1
0
0.571429
9
0.00441
211.381332
0.000718
134.156891
0.002829
4.671873
GDB10_2.2M_Full
0train
InChI=1S/C7H13N3/c1-6-5(10-6)4-2-7(6,3-8)9-4/h4-5,9-10H,2-3,8H2,1H3
LPRFULCQRTWHQP-UHFFFAOYSA-N
[C][C][N][C][Ring1][Ring1][C][C][C][Ring1][=Branch1][Branch1][Ring1][C][N][N][Ring1][=Branch1]
CC12NC1C1CC2(CN)N1
C1C2NC1C1NC21
C7H13N3
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAECAIAAAAAAgAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAACAABAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAA==
10
23
12
25
4
0
139.110001
-1.2101
59.990002
0.399451
3
3
1
1
5
0.053815
197.027893
0.000762
158.238831
0.002801
6.278775
GDB10_2.2M_Full
0train
InChI=1S/Au/q+1
ZBKIUFWVEIBQRT-UHFFFAOYSA-N
[Au+1]
[Au+]
Au+
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
1
1
0
0
0
0
196.970001
-0.0025
0
0.47912
0
0
0
0
-1
0.31461
0
0.000391
0
0.000434
7.098408
20681-14-5
gold(+1) cation;20681-14-5;GOLD ION;Gold(1+);Gold, ion(1+)
gold(+1) cation
NIST_Full
0train
InChI=1S/C8H16O/c1-2-5-8(9)6-3-4-7-8/h9H,2-7H2,1H3
GJEILRJIINEWJO-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1]
CCCC1(O)CCCC1
C1CCCC1
C8H16O
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAADIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAAAEgAAAAAAAAAAAAAABAQAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9
25
9
25
1
0
128.119995
2.0916
20.23
0.603417
1
1
2
1
##TITLE=1-Propyl-1-cyclopentanol ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=NIST Mass Spectrometry Data Center, 1990. ##OWNER=NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. ##CAS REGISTRY NO=1604-02-0 ##$NIST MASS SPEC NO=114730 ##MOLFORM=C8 H16 O ##MW=128 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=26 ##LASTX=128 ##FIRSTY=173 ##MAXX=128 ##MINX=26 ##MAXY=9999 ##MINY=67 ##NPOINTS=53 ##PEAK TABLE=(XY..XY) 26,173 27,1310 28,67 29,1080 31,291 38,188 39,2019 40,500 41,3345 42,616 43,3177 44,187 45,174 50,233 51,478 52,312 53,1372 54,405 55,1568 56,379 57,3936 58,2190 59,147 62,79 63,161 65,719 66,1068 67,9999 68,1278 69,700 70,79 71,2149 72,514 77,638 78,180 79,1380 80,329 81,2019 82,447 83,226 84,180 85,5816 86,2300 87,164 91,167 93,117 95,813 99,3947 100,301 110,1437 111,148 113,291 128,186 ##END=
4
0.253243
82.568428
0.000643
55.169926
0.001953
2.349139
1604-02-0
1-propylcyclopentan-1-ol;1-Propyl-1-cyclopentanol;1604-02-0;ZINC01615757;1-Propyl-1-cyclopentanol;Cyclopentanol, 1-propyl-;NSC95423;3-06-00-00101 (Beilstein Handbook Reference);BRN 1919731;NSC 95423;ST5409658
1-propylcyclopentan-1-ol
NIST_Full
0train
InChI=1S/C5H7N3O2/c9-3-6-1-4-2-7-5(10)8-4/h2-3H,1H2,(H,6,9)(H2,7,8,10)
IUKKNZLKJARCNA-UHFFFAOYSA-N
[O][=C][N][C][C][=C][N][C][=Branch1][C][=O][N][Ring1][=Branch1]
O=CNCC1=CNC(=O)N1
O=c1[nH]cc[nH]1
C5H7N3O2
AAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAAAAIAQAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAEAAAAAAACAAAAAAAAAAQABAAAAAAAAAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAACEAAACAAAAAAAAAAAAAAAggAAAAAAAAAAAAAAAAIAABAAAAAAAA==
10
17
10
17
1
1
141.050003
-1.051
77.75
0.469458
2
3
3
0.2
7
0.005305
230.551865
0.000745
160.392456
0.002886
3.34524
GDB10_2.2M_Full
0train
InChI=1S/C13H24N2O2/c1-9-13(6,11(3)16)15(7)10(2)12(4,5)17-8-14-9/h8-10H,1-7H3
VIPSAIJGFJAPJR-UHFFFAOYSA-N
[C][C][N][=C][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][N][Branch1][C][C][C][Ring1][N][Branch1][C][C][C][Branch1][C][C][=O]
CC1N=COC(C)(C)C(C)N(C)C1(C)C(C)=O
C1=NCCNCCO1
C13H24N2O2
AAAAEAAAABAAAAAAAAAAAAAAEgAAQAAAAAAAAAAAAAAIAAAAAAAAAAACAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAEAAAAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAoAAAAAEgAAAAAAAABAAAACAAAAAAAAAAAAAAAAAAAABAEAACAAAAAAAAAAAAEAAAAAAAEAAgAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAIg==
17
41
17
41
1
0
240.179993
1.88
41.900002
0.702499
4
0
1
0.846154
11
0.120533
338.311157
0.001132
219.108002
0.006026
4.884745
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H8N2O/c1-3-7(9-8-2)5-4-6-10/h3,10H,1-2,6H2
UOGROXDCTSCGDD-UHFFFAOYSA-N
[O][C][C][#C][C][Branch1][Ring1][C][=C][=N][N][=C]
OCC#CC(C=C)=NN=C
C7H8N2O
AAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAABABAAAAAIAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAACAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAEAAAACAAAAAAACAAAAAAAAIAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEA==
10
18
9
17
0
0
136.059998
0.2247
44.950001
0.329316
3
1
2
0.142857
8
0.003886
207.381332
0.000669
104.594978
0.002667
4.658377
GDB10_2.2M_Full
0train
InChI=1S/C5H11N3O/c1-2-3-4-8(9)5(6)7/h2,9H,1,3-4H2,(H3,6,7)
IAIIXXBQJGLWOH-UHFFFAOYSA-N
[N][C][=Branch1][C][=N][N][Branch1][C][O][C][C][C][=C]
NC(=N)N(O)CCC=C
C5H11N3O
IAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAACAAAAAAAAAAAAgAAAAAAAAAACAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAQAAAAgAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAACAAAAAAAAAAAA==
9
20
8
19
0
0
129.089996
0.14717
73.339996
0.219594
2
3
3
0.4
7
0.00417
112.770737
0.000794
95.789581
0.002349
3.696706
GDB10_2.2M_Full
0train
InChI=1S/C10H18N6O/c1-7(2)15-6-10(17,5-13)8(3-11)16-9(14)4-12/h7-8,15,17H,4,6,12H2,1-2H3,(H2,14,16)
HJADKFIYLVYTPU-UHFFFAOYSA-N
[C][C][Branch1][C][C][N][C][C][Branch1][C][O][Branch1][Ring1][C][#N][C][Branch1][Branch2][N][C][=Branch1][C][=N][C][N][C][#N]
CC(C)NCC(O)(C#N)C(NC(=N)CN)C#N
C10H18N6O
AgIACAAAAABAAAEAAAAkAAAAAAAAAAgAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAACAAAAAAAAABAAAAAAAAAAAAAAAAEBAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAAAAAgAQAAAAAgAAAAAAAQAAAAAAAQAIAAAAAAAAAAABAAAAAAAAAAAAAAAAAABAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAQAAAAAAAAAAAAgAAAAAAAAAAgAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAEAAEA==
17
35
16
34
0
0
238.149994
-1.34317
141.740005
0.220042
6
5
6
0.7
10
0.040587
341.68573
0.001092
208.510254
0.006174
4.722527
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C12H17NO4/c1-7(14)10-9-5-16-11(10)12(2)3-8(4-15-9)13-6-17-12/h6,8-11H,3-5H2,1-2H3
DCDWRBQUKFRXRV-UHFFFAOYSA-N
[C][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][Branch1][C][O][Ring1][#Branch2][N][=C][O][Ring1][=Branch2]
CC(=O)C1C2COC1C1(C)CC(CO2)N=CO1
C1=NC2COC3COC(C3)C(C2)O1
C12H17NO4
AAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAAAAAAAAAAAAAABAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAIAAAACAAAAAAAAAABAAAAAAAAABAAABAEAgAABAAAAAAAAAAAAAAAAEIQAIAAAAAAAAAAAAAAAAEAAAAAAAgAAAAAAAAoAAAAAEgAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAQAAgAAAAAgCAAAAAAAAAAAAAAAAAAAIg==
17
34
19
36
3
0
239.119995
0.5651
57.119999
0.670796
5
0
1
0.833333
9
0.738554
369.51712
0.001154
252.611023
0.006966
6.363512
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H9N3O/c1-5-3(9-5)2-7-8-4(5)6/h3,7H,2H2,1H3,(H2,6,8)
FWYNTPWUCRQNJG-UHFFFAOYSA-N
[C][C][O][C][Ring1][Ring1][C][N][N][C][Ring1][#Branch1][=N]
CC12OC1CNNC2=N
N=C1NNCC2OC12
C5H9N3O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAABAAAAAAAAACAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAEAAAAAAAAAAAAAAAAoAAAAEEkAAAAAAAAQAAEBAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAhAAACAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAA==
9
18
10
19
2
0
127.07
-0.77103
60.439999
0.374337
3
3
0
0.8
6
0.006441
169.586044
0.000674
139.068909
0.002396
5.364446
GDB10_2.2M_Full
0train