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/C7H12N2/c1-3-6-4-7(8)9(2)5-6/h3,8H,4-5H2,1-2H3
OYTORZFDKWNVAG-UHFFFAOYSA-N
[C][C][=C][C][N][Branch1][C][C][C][=Branch1][C][=N][C][Ring1][#Branch1]
CC=C1CN(C)C(=N)C1
C=C1CNC(=N)C1
C7H12N2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAABAAAAAAAAAAACAAAEAAIAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAACgAAAABAAAAAAAAQAAAAAAAAAAAAAABAAAAAAAAAAAABAAAAAAAAAAAAAAAAA==
9
21
9
21
1
0
124.099998
1.24547
27.09
0.483252
1
1
0
0.571429
7
0.004446
158.299088
0.000616
97.255127
0.002323
4.13289
GDB10_2.2M_Full
0train
InChI=1S/C10H12/c1-2-8-3-4-9-5-7(1)6-10(8)9/h1-4,7-10H,5-6H2
QUKNBNYKKUJLAT-UHFFFAOYSA-N
[C][C][C][C][C][Ring1][Branch1][C][=C][C][Ring1][Branch1][C][=C][Ring1][=Branch2]
C1C2CC3C1C=CC3C=C2
C1=CC2C=CC3CC1CC23
C10H12
AAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAIEBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABAAQAAAAAAAAAAAAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAgAAAAAAAAAAAAAAAA==
10
22
12
24
3
0
132.089996
2.3846
0
0.443824
0
0
0
0.6
5
0.091098
212.078201
0.000833
66.944359
0.002761
5.097259
GDB10_2.2M_Full
0train
InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3
LOFDXZJSDVCYAS-UHFFFAOYSA-N
[C][C][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1]
CCOC(=O)c1ccoc1
c1ccoc1
C7H8O3
AAAAAAAAAAAAAAEAAAAAAAAACgAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgAAAAAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAABAEAAACAAAAAAAAAAIAAAAAIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAIAAAAAAAAAAAAAAAA==
10
18
10
18
1
1
140.050003
1.4563
39.439999
0.583517
3
0
2
0.285714
##TITLE=Ethyl 3-furoate ##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=614-98-2 ##$NIST MASS SPEC NO=118074 ##MOLFORM=C7 H8 O3 ##MW=140 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=14 ##LASTX=142 ##FIRSTY=11 ##MAXX=142 ##MINX=14 ##MAXY=9999 ##MINY=3 ##NPOINTS=51 ##PEAK TABLE=(XY..XY) 14,11 15,37 18,5 25,10 26,67 27,265 28,45 29,402 30,18 31,10 36,9 37,115 38,296 39,1054 40,65 41,37 42,23 43,48 44,12 45,208 49,6 50,13 51,3 53,54 54,3 55,69 56,19 65,19 66,120 67,394 68,138 69,43 83,23 84,73 93,3 94,29 95,9999 96,781 97,253 98,16 111,38 112,3312 113,158 114,23 122,12 125,427 126,24 139,14 140,1406 141,95 142,10 ##END=
7
0.29163
200.63562
0.000914
107.359398
0.002936
2.060006
614-98-2
ethyl furan-3-carboxylate;3-furancarboxylic acid ethyl ester;furan-3-carboxylic acid ethyl ester;614-98-2;InChI=1/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H;NSC349939;ZINC00164621;ST5307329;EINECS 210-403-5;Ethyl 3-furoate;164542_ALDRICH;3-Furancarboxylic acid, ethyl ester
ethyl furan-3-carboxylate
NIST_Full
0train
InChI=1S/C6H11N3O/c1-4-6(7)3-9-8-2-5(6)10-4/h2,4-5,9H,3,7H2,1H3
FUFVPYKDODNBOI-UHFFFAOYSA-N
[C][C][O][C][C][=N][N][C][C][Ring1][Branch2][Ring1][=Branch1][N]
CC1OC2C=NNCC12N
C1=NNCC2COC12
C6H11N3O
AAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAAAAAAAAgAAAAAAAAQAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAgAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAQAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACAgAAAAAAAAAAAAAAgAAAAAAAgAAAAAAAAAAAAAAAAACAA==
10
21
11
22
2
0
141.089996
-0.9398
59.639999
0.457482
4
2
0
0.833333
8
0.007599
181.831741
0.000689
151.258377
0.002856
5.556163
GDB10_2.2M_Full
0train
InChI=1S/C10H15N5O/c1-10(3-4-10)7-8(16)13-5-2-6(11)14-9(12)15-7/h2,5,13,16H,3-4H2,1H3,(H4,11,12,14,15)
LDQIICDJYJWNJT-UHFFFAOYSA-N
[C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][Branch1][C][O][N][C][=C][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N][Ring1][N]
CC1(CC1)C1=C(O)NC=CC(=N)NC(=N)N1
N=c1cc[nH]cc(C2CC2)[nH]c(=N)[nH]1
C10H15N5O
AAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAABAAAAgAAAAAAAAAAAAAAAAAACAAAAAAAAAAAgACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAMAAAAQAAAAAAAAAAAACAEEAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAEAAAAAAAAAAAAAIgAAAACAABCAAAAQAAAAAAAAAAAAIAAAgAAAACAAAAAAAAAAAAAAAAAAAAAAA==
16
31
17
32
2
1
221.130005
0.51134
115.300003
0.407266
3
6
1
0.4
11
0.089856
559.218811
0.001125
207.69368
0.005906
4.589366
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)
GODLCSLPZIBRMG-UHFFFAOYSA-N
[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][O][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1]
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1
O=C(Oc1ccccc1)c1ccccc1
C17H16O7
AAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAIAAIAAAAAQAAAQAAAAAIAAAAAAAAAAAAAAQAAAAAAAAABAAAAACAAAAAAAAAggAAACAAIIAAAAAAAgAABAgAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAACEAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAEAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
24
40
25
41
2
2
332.089996
2.64064
113.290001
0.582364
6
3
4
0.176471
9
38.540871
777.674133
0.001751
279.209015
0.020648
2.376574
537-09-7
2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoic acid;2-hydroxy-4-(2-hydroxy-4-methoxy-6-methyl-benzoyl)oxy-6-methyl-benzoic acid;2-hydroxy-4-[(2-hydroxy-4-methoxy-6-methylphenyl)-oxomethoxy]-6-methylbenzoic acid;2-hydroxy-4-(2-hydroxy-4-methoxy-6-methyl-phenyl)carbonyloxy-6-methyl-benzoic acid;537-09-7;MLS001049100;SMR000386932;STOCK1N-01340;2,6-CRESOTIC ACID, 4-METHOXY-, 4-ESTER with 6-METHYL-beta-RESORCYLATE;2,6-Cresotic acid, 4-methoxy-, 4-ester with 6-methyl-beta-resorcylic acid (8CI);3-10-00-01488 (Beilstein Handbook Reference);4-((4-Methoxy-6-methylsalicyloyl)oxy)-6-methylsalicylic acid;BRN 2227186;Benzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-6-methylbenzoyl)oxy)-6-methyl- (9CI);EINECS 208-658-2;NSC 81164;2,6-Cresotic acid, 4-methoxy-, 4-ester with 6-methyl-.beta.-resorcylate;Benzoic acid, 2-hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]-6-methyl-;Evernic acid;NSC81164;WLN: QR CQ E1 DVOVR BQ F1 DO1;KBio1_001686;Evernic acid, pruiss;SpecPlus_000646;Oprea1_749224;DivK1c_006742
2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoic acid
NIST_Full
0train
InChI=1S/C12H20N2O3/c1-6-5-16-10-12(15)4-7(8(6)17-10)11(13)2-3-14-9(11)12/h6-10,14-15H,2-5,13H2,1H3
OTAKPOCNFKGRBQ-UHFFFAOYSA-N
[C][C][C][O][C][O][C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][Branch1][C][O][C][N][C][C][C][Ring1][=Branch2][Ring1][Branch1][N]
CC1COC2OC1C1CC2(O)C2NCCC12N
C1CC2C3CC(C4OCCC3O4)C2N1
C12H20N2O3
AAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAQAAACAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAAIgAAAAAEAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAABAAAAAAAIwAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAQAAABAQIAAAAAAAEAAAAAAACAAAAACAIAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAgAAAAAAAAACgAAAAAAAAAQAgAAAAACAA==
17
37
20
40
4
0
240.149994
-0.812
76.739998
0.515998
5
3
0
1
10
9.065817
365.659912
0.001171
239.820297
0.007137
6.554354
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H5N3O2/c6-5-7-2-1-4(9)3-8-10-5/h1-3H,(H2,6,7)
XLAANVAAPZCKHI-UHFFFAOYSA-N
[N][=C][N][C][=C][C][=Branch1][C][=O][C][=N][O][Ring1][=Branch2]
N=C1NC=CC(=O)C=NO1
N=C1NC=CC(=O)C=NO1
C5H5N3O2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAgAAAAAAAAQAAAAAAAAAAIIAAAAAAAAAACAAAAABAEAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAIAAAgAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAEAAIAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAABAggAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
15
10
15
1
0
139.039993
-0.39043
74.540001
0.479551
4
2
0
0
9
0.004479
198.932953
0.000755
167.902237
0.002854
4.609458
GDB10_2.2M_Full
0train
InChI=1S/C5H4ClN3S/c1-3-4(6)5-8-7-2-9(5)10-3/h2H,1H3
IJLRNVWNQUSALT-UHFFFAOYSA-N
[C][C][=C][Branch1][C][Cl][C][=N][N][=C][N][Ring1][Branch1][S][Ring1][=Branch2]
CC1=C(Cl)C2=NN=CN2S1
c1cc2nncn2s1
C5H4ClN3S
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAACAAAAAoAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAACQAAAAAAAAAAAACAAAAAAAAgAAAAAAAAAAAgAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAABAAAAAAAAAAIAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAACAABAAAEAAAAAAAAAgAAAIAAAAAAAAAAAgAAAAAAAAABAAAAAAAAAAAAAAAAAA==
10
14
11
15
2
2
172.979996
1.75262
30.190001
0.60785
4
0
0
0.2
9
0.006034
363.732422
0.00073
147.937119
0.002869
3.87133
GDB10_2.2M_Full
0train
InChI=1S/C7H11NO2/c1-7-3-2-6(10-7)9-5(7)4-8/h2-3,5-6H,4,8H2,1H3
PIBSDTOQSGTSRN-UHFFFAOYSA-N
[C][C][O][C][Branch1][#Branch1][O][C][Ring1][Branch1][C][N][C][=C][Ring1][=Branch2]
CC12OC(OC1CN)C=C2
C1=CC2OCC1O2
C7H11NO2
AAAAQAAAAAAAAAEAAAAAACAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAgAAAAAAgAAAAAEkAACAAIAAAAAAAAAAAIAAAAAAACAAQAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAgAAAAAAAgAAAAAAAAAIAAAAAAAAAA==
10
21
11
22
2
0
141.080002
0.0151
44.48
0.523244
3
1
1
0.714286
7
0.010819
180.444916
0.000675
136.682953
0.002808
5.782207
GDB10_2.2M_Full
0train
InChI=1S/C18H24N4O2/c1-10-4-11(2)16-12(5-10)6-13(17(23)21-16)8-22-9-14(19)7-15(22)18(24)20-3/h4-6,14-15H,7-9,19H2,1-3H3,(H,20,24)(H,21,23)/t14-,15+/m1/s1
SPXNPWYJFLWZCV-CABCVRRESA-N
[C][N][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][C][N][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][=C][Ring1][N][O]
CN=C(O)[C@@H]1C[C@@H](N)CN1Cc1cc2cc(C)cc(C)c2nc1O
c1ccc2ncc(CN3CCCC3)cc2c1
C18H24N4O2
AAAAACAAAAAAAAEgAAQAQAAAABAAAAAAABIAAAAAAAAAAAAAAAAAQAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAIAAAAAAAAAIAAAAAAAAAAAAgAAQAAAECAgAAAAAAAAAAAAAgAAAAAAgAAAAAIAAAAAAAAAAAIABAAAAAAAAAAAAAAAAAQAAAAAAAAIgAAABCEAAAAAAAAAQAAAAAAEAAAAAAAAAAAAAAAAAAEAAAAAIAAAAAAAAAAAAAUAAAAACAQAAAAAACAAAEAgAQAAgAAAAAAAAAAAAIAQAAAAAAAQAAQAA==
24
48
26
50
3
2
328.190002
2.04514
94.970001
0.591913
5
3
3
0.444444
13
60.890789
803.195618
0.001698
353.15387
0.013783
3.963234
PubChem_0-1000Da_Random_Sample_100k
0train
InChI=1S/C12H17N3O2/c1-6-4-7-8-9(14-17-10(7)13)11(2,3)15-12(6,8)5-16/h6,13,15-16H,4-5H2,1-3H3
BCIIQMPXNZDCGS-UHFFFAOYSA-N
[C][C][C][C][=C][C][=Branch1][#Branch1][=N][O][C][Ring1][=Branch1][=N][C][Branch1][C][C][Branch1][C][C][N][C][Ring1][=C][Ring1][O][C][O]
CC1CC2=C3C(=NOC2=N)C(C)(C)NC13CO
N=c1onc2c3c1CCC3NC2
C12H17N3O2
AAAAAAAAAAAAQAEAAAAAAAAAAAAAAAAAAAAAQIAAAAEAAAAAAAAAAAAAACAAAgAEAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAACQgAAAAAEAAAAAAAAAAAAAAAAAAIAAAIAAAAAAAAAAAAAAAAAAgEAAgAAAAAAAAAACAAgAgAAAEgAAAAAAAAQACAAAAAAAAAAAAAAAgAAAAAAABAAAACAAAAEAAAAAABAAAAAgAAAAAAAAAAIAAAAAAAAAQAAABCAAAAAAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAQAAA==
17
34
19
36
3
1
235.130005
0.37217
82.139999
0.656625
5
3
1
0.666667
11
1.542393
549.171997
0.001112
220.685303
0.006549
4.969455
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C11H18N4O2/c1-11-2-3-16-8-15-10(11)9(14-6-12)4-13-7-17-5-11/h6-10H,2-5H2,1H3,(H2,12,14)
NHYFJTJBILIHHG-UHFFFAOYSA-N
[C][C][C][C][O][C][=N][C][Ring1][#Branch1][C][Branch1][Branch2][C][N][=C][O][C][Ring1][=N][N][=C][N]
CC12CCOC=NC1C(CN=COC2)N=CN
C1=NCCC2N=COCCC2CO1
C11H18N4O2
AAAAAAAAAAAAAgAAAAAAAAAAAgAAAAAAAAAAAABAAAAAAAAAAAAAQAAEAAAAAACEAAAAAIAAAAAAAEAgAAAAgAAACEAAAAAAAAAAAAAAAAQAAAEAAABAAAABIAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAgAEAAAAAAAAAAAAgAAAAAEgAAQAAAAAAAAAAAAAQIAAAAAAAAAQAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAIAIAAACAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAABAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAIAAAAAAAAAAg==
17
35
18
36
2
0
238.139999
0.224
81.559998
0.523945
5
1
1
0.727273
11
0.189869
331.433105
0.001127
240.245346
0.006845
5.792474
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C10H18N4O3/c1-7(15)2-8(9-3-13-6-17-9)4-16-10(12)14-5-11/h5-9,15H,2-4H2,1H3,(H3,11,12,14)
DDUSAXWLDVDFQT-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][C][Branch1][#Branch2][C][O][C][=Branch1][C][=N][N][C][=N][C][C][N][=C][O][Ring1][Branch1]
CC(O)CC(COC(=N)NC=N)C1CN=CO1
C1=NCCO1
C10H18N4O3
AgAAAAAAAAAAAAEAAABAAAAACgAAAAAAAgAAAAhgAAAAAAAICAAAAAAAAAQAAAAEAAAAAAAAAAAAAAAAAAACAAAAAEAAAAAAAAAAAACAAAAAAAEAAAHAAAAAAIAAAAAAAAAAAIAQAAAAAAAAAAAAAAAAAkAAAAAAAAAEBAAAAAgAAAAAAgAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAABCAAFAAAAAEAAAAAAAAAAACAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
35
17
35
1
0
242.139999
-0.05136
110.779999
0.386246
6
4
6
0.7
12
0.054978
285.275604
0.001054
233.676682
0.006879
5.57197
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H11NO/c1-4-5(1)10-7-3-9-6-2-8(4,6)7/h4-7,9H,1-3H2
MSVANNFKOIXPEW-UHFFFAOYSA-N
[C][C][O][C][C][N][C][C][C][Ring1][=Branch1][Ring1][Ring1][C][Ring1][#Branch2][Ring1][=Branch2]
C1C2OC3CNC4CC34C12
C1NC2CC23C1OC1CC13
C8H11NO
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAIIAAAAAAAAAAAAAAAAAAAAAAAAEAgAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAQQABAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAABAAAAAQIAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAEAAAAA==
10
21
13
24
4
0
137.080002
0.1356
21.26
0.512353
2
1
0
1
7
0.071048
217.303131
0.000823
142.911774
0.003001
5.752689
GDB10_2.2M_Full
0train
InChI=1S/C8H18O/c1-7(2)5-4-6-8(3)9/h7-9H,4-6H2,1-3H3
FCOUHTHQYOMLJT-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][O]
CC(C)CCCC(C)O
C8H18O
AgAAAAAAAAAAAAEAAAAAAAAABAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAACAABAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAA==
9
27
8
26
0
0
130.139999
2.1935
20.23
0.618179
1
1
4
1
##TITLE=2-Heptanol, 6-methyl- ##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=4730-22-7 ##$NIST MASS SPEC NO=364048 ##MOLFORM=C8 H18 O ##MW=130 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=15 ##LASTX=129 ##FIRSTY=60 ##MAXX=129 ##MINX=15 ##MAXY=9999 ##MINY=10 ##NPOINTS=64 ##PEAK TABLE=(XY..XY) 15,60 19,60 26,40 27,701 28,110 29,691 30,20 31,170 37,10 38,30 39,771 40,150 41,2042 42,991 43,2823 44,881 45,9999 46,240 47,40 48,20 49,20 50,30 51,50 52,20 53,180 55,3293 56,1621 57,1191 58,210 59,120 60,10 63,10 65,30 66,10 67,110 68,110 69,2092 70,1111 71,741 72,40 73,30 77,20 78,10 79,30 81,70 82,20 83,160 84,1211 85,821 86,170 87,130 88,10 91,10 95,50 97,1742 98,140 99,10 110,10 111,60 112,150 113,20 115,470 116,40 129,20 ##END=
5
0.259338
49.587975
0.000941
55.849625
0.002559
2.43998
4730-22-7
6-Methylheptan-2-ol;4730-22-7;6-Methyl-2-heptanol;NSC75858;M48171_ALDRICH;6-Methylheptan-2-ol;FR-2234;EINECS 225-232-1;SBB008539;1,5-Dimethylhexyl acetate;2-Heptanol, 6-methyl-, acetate;AI3-25069;2-Heptanol, 6-methyl-;2-Methylheptan-6-ol
6-Methylheptan-2-ol
NIST_Full
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GDB17_50M_Random_Sample_100k
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GDB10_2.2M_Full
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GDB10_2.2M_Full
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GDB17_50M_Random_Sample_100k
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GDB10_2.2M_Full
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GDB10_2.2M_Full
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GDB17_50M_Random_Sample_100k
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CCC(=O)C1CNC(=O)CC(C1)(C#C)C(C)C
O=C1CCCCCN1
C14H21NO2
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GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H8O3/c1-3-4(6(8)9)2-5(3)7/h3-4H,2H2,1H3,(H,8,9)
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[C][C][C][Branch1][=Branch1][C][C][Ring1][Ring2][=O][C][Branch1][C][O][=O]
CC1C(CC1=O)C(O)=O
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GDB10_2.2M_Full
0train
InChI=1S/C5H10N2O2S/c1-7-2-4(7)5-6-3-10(5,8)9/h4-6H,2-3H2,1H3
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CN1CC1C1NCS1(=O)=O
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C5H10N2O2S
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GDB10_2.2M_Full
0train
InChI=1S/C7H13NO2/c1-2-6-3-4-8(10)7(9)5-6/h6,10H,2-5H2,1H3
IHLDKJSXAWIHED-UHFFFAOYSA-N
[C][C][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][Branch2]
CCC1CCN(O)C(=O)C1
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C7H13NO2
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GDB10_2.2M_Full
0train
InChI=1S/C11H17N3O2/c1-7(12)11-8(10(13)15)4-6-16-9(11)3-2-5-14-11/h2-4,7,9,14H,5-6,12H2,1H3,(H2,13,15)
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C11H17N3O2
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GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H8N2O2/c7-6-2-1-5(3-9)8(6)4-10/h3-5,7H,1-2H2
DDZYSYCHWSVQAJ-UHFFFAOYSA-N
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C6H8N2O2
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GDB10_2.2M_Full
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InChI=1S/C8H14O/c1-6-7-3-4-8(6,5-7)9-2/h6-7H,3-5H2,1-2H3
GHYMTXHNXYOEGW-UHFFFAOYSA-N
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COC12CC(CC1)C2C
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GDB10_2.2M_Full
0train
InChI=1S/C9H11N/c1-3-9(10)8-6-4-5-7(8)2/h1,6,9H,2,4-5,10H2
COKLCDNGKCQCBE-UHFFFAOYSA-N
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GDB10_2.2M_Full
0train
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GDB17_50M_Random_Sample_100k
0train
InChI=1S/C10H17N3/c1-4-9-2-5-7(6(3-9)13-4)10(5,12)8(9)11/h4-8,13H,2-3,11-12H2,1H3
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CC1NC2CC11CC3C2C3(N)C1N
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6
1.254848
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GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H12N2O2/c9-4-6(10)3-5-1-2-7-8-5/h2,5-6,8-10H,1,3-4H2
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GDB10_2.2M_Full
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GDB17_50M_Random_Sample_100k
0train
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AHDOJZMUDFMBOI-UHFFFAOYSA-N
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CC12CC(C(CO)C1O)C1=C(O)NC=C1CC2
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17
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GDB17_50M_Random_Sample_100k
0train
InChI=1S/C12H18N4O/c1-8(2)12(6-14)11-10(17-7-15-11)9(4-13)5-16(12)3/h7-9H,5-6,14H2,1-3H3
RQMWZYMYJMOTNL-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][Branch1][Ring1][C][N][N][Branch1][C][C][C][C][Branch1][Ring1][C][#N][C][=C][Ring1][O][N][=C][O][Ring1][Branch1]
CC(C)C1(CN)N(C)CC(C#N)C2=C1N=CO2
c1nc2c(o1)CCNC2
C12H18N4O
AggACAAAAAAAAAEAAAAAAAAAQAAAAAAAAAAAAgAAgCAAAAAIAAAAACAAACAAAAAECAAAAAAIAAAAAAABAAAAAAAAAAAAAAAAAAACAAAAAAACAAEABAAAAAAAgAAIAAAAAABQAAAAAAAAAAAAAAAAAAgAAECAgAAAAAAgAAAAAAgAAAAAEgAAAAAAAAAAAAACAQAIAAAgAAAAAAIAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
17
35
18
36
2
1
234.149994
1.03718
79.080002
0.826621
5
1
2
0.666667
12
0.102327
447.603271
0.001158
214.621277
0.007183
4.864076
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H13N/c1-2-3-4-8-5-6-9-7-8/h2-3,5,9H,4,6-7H2,1H3
YRYXUPQSLKDQKH-UHFFFAOYSA-N
[C][C][=C][C][C][=C][C][N][C][Ring1][Branch1]
CC=CCC1=CCNC1
C1=CCNC1
C8H13N
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAGAAIAAAAAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAEAAAABAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAgABAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAgAAAACAAAAAAAAAAAAAAAAAAAAAAA==
9
22
9
22
1
0
123.099998
1.4822
12.03
0.54834
1
1
2
0.5
6
0.006463
133.503067
0.000649
78.797485
0.002382
3.780686
GDB10_2.2M_Full
0train
InChI=1S/C7H11NO2/c1-3-2-4(9)5(8)7-6(3)10-7/h2,4-7,9H,8H2,1H3
JPNVECANVUZNJV-UHFFFAOYSA-N
[C][C][=C][C][Branch1][C][O][C][Branch1][C][N][C][O][C][Ring1][=Branch2][Ring1][Ring1]
CC1=CC(O)C(N)C2OC12
C1=CC2OC2CC1
C7H11NO2
AAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAIAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAgAAAAAAgAAAAEAAAAAAAQAAAAIAAAAAAAAEAAAAAIAQAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAEAAAAgAAAAAAACAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAgAAAAAAAAAAAAAAAAAAAA==
10
21
11
22
2
0
141.080002
-0.5981
58.779999
0.349684
3
2
0
0.714286
7
0.010587
190.045135
0.000663
124.192734
0.002761
4.827397
GDB10_2.2M_Full
0train
InChI=1S/C6H11NO3/c1-2-5(8)4-3-10-6(9)7-4/h4-5,8H,2-3H2,1H3,(H,7,9)
SAALMXUUYSCIQU-UHFFFAOYSA-N
[C][C][C][Branch1][C][O][C][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1]
CCC(O)C1COC(=O)N1
O=C1NCCO1
C6H11NO3
AgAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAgAAgAAAAAAAAAQCAABAAAAAAAAAQAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAEAAAAAAAAgAAAAAAAgAAAAgAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAgEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAEAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA==
10
21
10
21
1
0
145.070007
-0.1343
58.560001
0.568494
3
2
2
0.833333
7
0.00622
145.92836
0.000735
139.326813
0.002746
3.838119
GDB10_2.2M_Full
0train
InChI=1S/C7H13NO2/c1-7-5(9)2-3-8-4-6(7)10-7/h5-6,8-9H,2-4H2,1H3
MIUDWAPQNQVGOD-UHFFFAOYSA-N
[C][C][O][C][Ring1][Ring1][C][N][C][C][C][Ring1][Branch2][O]
CC12OC1CNCCC2O
C1CNCC2OC2C1
C7H13NO2
ABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgEAAAAAAAQAAAAAAAABAAAAAIAAAAAAIAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEkAAAAAAAAQAAAAAAAAACAAAACAAAAAAAAIABAAAABAAIAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAA==
10
23
11
24
2
0
143.089996
-0.5019
44.790001
0.449186
3
2
0
1
6
0.012484
148.541534
0.000709
139.817032
0.00272
4.291026
GDB10_2.2M_Full
0train
InChI=1S/C8H9NO/c1-3-2-5-8(10-5)6(3)7-4(1)9-7/h1,4-9H,2H2
FHPMCOKXKOQRLZ-UHFFFAOYSA-N
[C][C][O][C][Ring1][Ring1][C][C][N][C][Ring1][Ring1][C][=C][Ring1][#Branch2][Ring1][=Branch1]
C1C2OC2C2C3NC3C=C12
C1=C2CC3OC3C2C2NC12
C8H9NO
AAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAIIAAAAAAAAAAAAAAAAAAAAAAAAAAAEABAAgAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAQEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAACAAAAAAAAAAAAAAAACAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIAAQAAAAAAgAAABAAAgAABAAAAAAAAAAAAAAAAA==
10
19
13
22
4
0
135.070007
0.0541
34.470001
0.376091
2
1
0
0.75
8
0.029323
247.642151
0.000742
149.591476
0.002964
5.463028
GDB10_2.2M_Full
0train
InChI=1S/C6H10N2O2/c1-2-5(9)6(7)3-8-10-4-6/h2-3,5,9H,1,4,7H2
KFKVXIFJQYZIMH-UHFFFAOYSA-N
[N][C][Branch1][#Branch1][C][O][N][=C][Ring1][Branch1][C][Branch1][C][O][C][=C]
NC1(CON=C1)C(O)C=C
C1=NOCC1
C6H10N2O2
AgAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAgAAgAAACAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAEAAAAAAAAAACAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAAgAAQAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAABAAAAAgAAAAAACAAAAAAAAAAAAAAAgAAAAAAAAAAAAAIAAAAAAAAAAACAA==
10
20
10
20
1
0
142.070007
-0.7532
67.839996
0.49818
4
2
2
0.5
8
0.004801
169.130753
0.000648
144.784454
0.002642
5.434206
GDB10_2.2M_Full
0train
InChI=1S/C6H7NO/c1-4(2)6-5(3-7)8-6/h5-6H,1H2,2H3
KBIXCDSWDIKYKE-UHFFFAOYSA-N
[C][C][=Branch1][C][=C][C][O][C][Ring1][Ring1][C][#N]
CC(=C)C1OC1C#N
C1CO1
C6H7NO
AAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAABAAAEABAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAEoAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAA==
8
15
8
15
1
0
109.050003
0.85348
36.32
0.369475
2
0
1
0.5
6
0.004544
156.401703
0.000625
94.17318
0.001929
4.520982
GDB10_2.2M_Full
0train
InChI=1S/C9H23N5O/c1-2-9(13,8(11)12)7(3-4-10)14-5-6-15/h7,14-15H,2-6,10,13H2,1H3,(H3,11,12)
CVPOPZFRQFXTOS-UHFFFAOYSA-N
[C][C][C][Branch1][C][N][Branch1][O][C][Branch1][Ring2][C][C][N][N][C][C][O][C][Branch1][C][N][=N]
CCC(N)(C(CCN)NCCO)C(N)=N
C9H23N5O
AgAAAAAAAAAAAAEAAAAEAAAQAAAAAAAAAAAAQAAAAAAAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAACAAAAAAAAAAACAAAAAAAAICAAAAAAACAIIAAAAAEAAAIAAAAAAAAAAAAAAAAAAAAIAAAAAAAAgAAAAAAAAAABAAgAABAAAAQAAAAAAAQAIAAAAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAEA==
15
38
14
37
0
0
217.190002
-1.67083
134.169998
0.213405
5
6
8
0.888889
8
0.024113
198.941727
0.001028
158.542831
0.005017
4.215695
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H8O2/c10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9/h1-7H,(H,10,11)
NVBIDTXRBMYRGD-UHFFFAOYSA-N
[O][=C][Branch1][C][O][C][C][C][C][C][Ring1][Ring2][C][Ring1][=Branch1][C][Ring1][Ring2][C][Ring1][=Branch1][Ring1][Branch2]
O=C(O)C12C3C4C5C3C1C5C42
C12C3C4C1C1C2C3C41
C9H8O2
AAAAAAAAAAAAAAAAAAQAAAAAACAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAACAEAAAAAAAAAAAAAAAAAAAAAAAAAAAggAAAAAEAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
11
19
15
23
6
0
148.050003
0.4388
37.299999
0.58545
1
1
1
0.888889
7
5.461088
281.660461
0.001118
61.434589
0.00381
3.838274
cubane-1-carboxylic acid;1-cubanecarboxylic acid
cubane-1-carboxylic acid
NIST_Full
0train
InChI=1S/C8H14O2/c1-5-3-4-8(10)6(9)7(5,8)2/h5-6,9-10H,3-4H2,1-2H3
HDENVGWYVAIVMA-UHFFFAOYSA-N
[C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][Ring1][Branch1][C]
CC1CCC2(O)C(O)C12C
C1CC2CC2C1
C8H14O2
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAJAAAAAAAAAAAAAAAAAAAEAAAAAAAAEAQAAAAAgAAAAAEgAAAAAAAAAAAAAABAQAAAAAAAAAAAAAAAIADAAAACAAIAAAAAABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAA==
10
24
11
25
2
0
142.100006
0.5282
40.459999
0.517624
2
2
0
1
5
0.040048
174.096405
0.000771
106.604515
0.002665
4.420546
GDB10_2.2M_Full
0train
InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3
UFFBMTHBGFGIHF-UHFFFAOYSA-N
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N]
CC1=CC=CC(C)=C1N
c1ccccc1
C8H11N
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAAAgAAAAEAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAEAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAgAAAAAAAAA==
9
20
9
20
1
1
121.089996
1.88564
26.02
0.520973
1
1
0
0.25
##TITLE=2,6-Xylidine ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=NIST Mass Spectrometry Data Center, 1998. ##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=87-62-7 ##$NIST MASS SPEC NO=291467 ##MOLFORM=C8 H11 N ##MW=121 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=15 ##LASTX=123 ##FIRSTY=30 ##MAXX=123 ##MINX=15 ##MAXY=9999 ##MINY=10 ##NPOINTS=75 ##PEAK TABLE=(XY..XY) 15,30 17,10 26,40 27,250 28,50 29,30 30,100 37,50 38,170 39,780 40,110 41,290 42,340 43,40 44,10 45,20 46,90 49,30 50,330 51,760 52,630 53,600 54,330 55,40 56,20 58,290 59,280 60,260 62,210 63,500 64,150 65,770 66,270 67,120 68,50 73,20 74,100 75,110 76,160 77,1970 78,1110 79,760 80,350 81,70 82,10 85,20 86,40 87,40 88,20 89,200 90,90 91,1560 92,390 93,670 94,280 95,50 98,10 99,10 100,10 101,20 102,220 103,1050 104,590 105,340 106,8889 107,720 108,30 116,40 117,150 118,440 119,210 120,6829 121,9999 122,900 123,40 ##END=
5
0.683466
195.557663
0.000791
45.398743
0.001771
1.682564
87-62-7
2,6-Dimethylaniline;(2,6-dimethylphenyl)amine;87-62-7;2-Amino-1,3-xylene;2-Amino-m-xylene;Aniline, 2,6-dimethyl-;Benzenamine, 2,6-dimethyl-;NCI-C56188;NSC7098;WLN: ZR B1 F1;o-Xylidine;2,6-Xylylamine;4-12-00-02521 (Beilstein Handbook Reference);AI3-52358;BRN 0636332;Benzene, 2-amino-1,3-dimethyl-;CCRIS 2373;EINECS 201-758-7;HSDB 2094;NSC 7098;o-Xylidine (VAN);ZINC00900692;2,6-Dimethylphenylamine;D146005_ALDRICH;36766_RIEDEL;SBB008136;InChI=1/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H;FR-0940;39520_FLUKA;2,6-DMA;2,6-Dimethylaniline;C11004;NCGC00091576-01;442327_SUPELCO;1-Amino-2,6-dimethylbenzene;2,6-Dimethylbenzenamine;2,6-Xylidine;2-Amino-1,3-dimethylbenzene
2,6-Dimethylaniline
GDB10_2.2M_Full
0train
InChI=1S/C8H10O2/c1-3-4-6(2)8-7(5-9)10-8/h1,5-8H,4H2,2H3
MNDIRPOBUSONLS-UHFFFAOYSA-N
[C][C][Branch1][Ring2][C][C][#C][C][O][C][Ring1][Ring1][C][=O]
CC(CC#C)C1OC1C=O
C1CO1
C8H10O2
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAQAABABAEQBABAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAAAAEAAAAAQAAgAAAAAAgACAAAAAAAAAAEAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAAAAAAAAEA==
10
20
10
20
1
0
138.070007
0.6121
29.6
0.324706
2
0
3
0.625
7
0.006113
168.586624
0.000666
109.209023
0.002734
4.841486
GDB10_2.2M_Full
0train
InChI=1S/C7H12N2O/c1-7(4-6(10)8-7)5-9-2-3-9/h2-5H2,1H3,(H,8,10)
RGVCNCMSTQASIE-UHFFFAOYSA-N
[C][C][Branch1][#Branch1][C][N][C][C][Ring1][Ring1][C][C][=Branch1][C][=O][N][Ring1][=Branch2]
CC1(CN2CC2)CC(=O)N1
O=C1CC(CN2CC2)N1
C7H12N2O
AAAAACAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAECAEAAAAAAAAAAAAAAAAAAAEgAAAAAAAAQAAAAAAAgAAAAAAAAAAAAAAAAABAAAAAAAAEAAAAACABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
22
11
23
2
0
140.089996
-0.4194
32.110001
0.417138
2
1
2
0.857143
7
0.008294
186.045135
0.00071
136.425049
0.00271
3.32665
GDB10_2.2M_Full
0train
InChI=1S/C7H9N3/c1-4-5-2-10-3-8-9-7(10)6(4)5/h3-6H,2H2,1H3
XSDNVMSBXZQCMF-UHFFFAOYSA-N
[C][C][C][C][N][C][=N][N][=C][Ring1][Branch1][C][Ring1][=Branch2][Ring1][Branch2]
CC1C2CN3C=NN=C3C12
c1nnc2n1CC1CC21
C7H9N3
ABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAgAAAAAAAAAAAAAAAAQECQAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAgAAABAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAiAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
12
21
3
1
135.080002
0.6412
30.709999
0.522365
3
0
0
0.714286
8
0.013257
278.133514
0.000736
131.036316
0.002903
4.578888
GDB10_2.2M_Full
0train
InChI=1S/C7H9NO2/c1-8(4-9)5-2-6-7(3-5)10-6/h2,4,6-7H,3H2,1H3
JGTRYXWBZJUXEH-UHFFFAOYSA-N
[C][N][Branch1][Ring1][C][=O][C][=C][C][O][C][Ring1][Ring1][C][Ring1][=Branch1]
CN(C=O)C1=CC2OC2C1
C1=CC2OC2C1
C7H9NO2
AAAIAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAgAAIAAAAABAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAgAAAAABAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAQEAAAAAAAAAAAAAQAAgAAAAAAgAAAAAAAAAAAAAAgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAABAAAAAAAAIAAAAAAAAAgAAAAAAAgAAAAAAAAAAAAIAAAAAAA==
10
19
11
20
2
0
139.059998
0.1296
32.84
0.402131
2
0
2
0.571429
9
0.006309
199.782791
0.000705
135.480438
0.002973
4.801771
GDB10_2.2M_Full
0train
InChI=1S/C14H28N2O/c1-4-7-12(6-3)9-14-16-13(11-17-14)10-15-8-5-2/h12-13,15H,4-11H2,1-3H3
ZDORUERXHHLZOW-UHFFFAOYSA-N
[C][C][C][N][C][C][C][O][C][Branch1][#Branch2][C][C][Branch1][Ring1][C][C][C][C][C][=N][Ring1][N]
CCCNCC1COC(CC(CC)CCC)=N1
C1=NCCO1
C14H28N2O
AgAAAgBAAAAAgAEAAAQAAAAAAAAACAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAIAAAAAAAgAAAgAAAAAAgAAAAAAAAAAAAQAAAEIAAAAAAAAAAAIAAAAAAAABABAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAAgAAAAAAAAAAAAAAAQAAQAAAAAAEAAAAAAAAEAAAAAAAAgAAAAAAABAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAAAAAAgAAAAAAAAAAACAAAAAAAAQAAAAAAAAAQAAAACAAAAAAAAAAAAAAAAAAAAA==
17
45
17
45
1
0
240.220001
2.9997
33.619999
0.628562
3
1
9
0.928571
11
0.19455
228.2621
0.001072
183.519791
0.006952
3.809141
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H15N3/c1-7(9-2)4-6(8)10(3)5-7/h8-9H,4-5H2,1-3H3
ALNPGABXZQBSKF-UHFFFAOYSA-N
[C][N][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=N][C][Ring1][Branch2]
CNC1(C)CN(C)C(=N)C1
N=C1CCCN1
C7H15N3
AAABAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAACAABAAAAAAAAAAAAAECAEAAAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAA==
10
25
10
25
1
0
141.130005
0.27727
39.119999
0.550192
2
2
1
0.857143
6
0.007846
154.930206
0.000669
127.37291
0.002589
4.42817
GDB10_2.2M_Full
0train
InChI=1S/C6H11N3O/c1-9(2)6(7)4-3-5-8-10/h3-5,7,10H,1-2H3
MMLSWMZLZORLBC-UHFFFAOYSA-N
[C][N][Branch1][C][C][C][=Branch1][C][=N][C][=C][C][=N][O]
CN(C)C(=N)C=CC=NO
C6H11N3O
AAAAgAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAABAAAAAAAAAEAAgAAAAAAAAAACAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgEAAAAQAQAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAACAAAAAAABAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAA==
10
21
9
20
0
0
141.089996
0.54147
59.68
0.255044
3
2
2
0.333333
7
0.004214
160.37587
0.000616
107.562386
0.002461
4.207783
GDB10_2.2M_Full
0train
InChI=1S/C7H11N3/c1-2-6-3-7-4-9(7)10(6)5-8/h3,5,7-8H,2,4H2,1H3
MPVVSNCURUKYAQ-UHFFFAOYSA-N
[C][C][C][=C][C][C][N][Ring1][Ring1][N][Ring1][=Branch1][C][=N]
CCC1=CC2CN2N1C=N
C1=CC2CN2N1
C7H11N3
AAAAAAAAAAQAAAEAABAABAAAAAAAAAAAAgAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAQAAAAAAAAAQAAAAAACAAAAAAAAAAABAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAQECAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAQAAAAAAAAAAABAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAACAAAAAAAgAAAAAAAAAAAAAACAAAAAAAAAAAAA==
10
21
11
22
2
0
137.100006
0.80217
30.1
0.346455
2
1
2
0.571429
8
0.00648
197.027893
0.000685
140.546097
0.002813
5.495716
GDB10_2.2M_Full
0train
InChI=1S/C7H12N2O/c1-3-5-6(8)7(5,10)4-9-2/h1,5-6,9-10H,4,8H2,2H3
IDMLWDYSLCSOQJ-UHFFFAOYSA-N
[C][N][C][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][Branch1][C][#C]
CNCC1(O)C(N)C1C#C
C1CC1
C7H12N2O
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAABAAAAAAAAIAAAAAAAAAAAIAAAAAAAAAABAAAAAAACAEAAAAAAEAAAAAAAAgAAAAAEgAAEAAAAAAAAAAQBQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAA==
10
22
10
22
1
0
140.089996
-1.4728
58.279999
0.410256
3
3
2
0.714286
7
0.006323
174.93515
0.000643
114.951118
0.002657
5.152089
GDB10_2.2M_Full
0train
InChI=1S/C8H8O2/c1-7-3-4-9-5-6-10-8(7)2/h3-6H,1-2H2
ZTXQQHZFDUCVGG-UHFFFAOYSA-N
[C][=C][O][C][=C][O][C][=C][C][Ring1][Branch2][=C]
C=C1OC=COC=CC1=C
C=c1ccoccoc1=C
C8H8O2
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10
18
10
18
1
1
136.050003
0.8176
26.280001
0.527396
2
0
0
0
6
0.006876
296.186005
0.000672
95.08683
0.002799
4.207203
GDB10_2.2M_Full
0train
InChI=1S/C6H8/c1-2-3-6-4-5-6/h2-3H,1,4-5H2
UDOOATFXVFOZIC-UHFFFAOYSA-N
[C][=C][C][=C][C][C][Ring1][Ring1]
C=CC=C1CC1
C=C1CC1
C6H8
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQBAEBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6
14
6
14
1
0
80.059998
1.8926
0
0.450901
0
0
1
0.333333
4
0.003919
82.211433
0.000569
31.339849
0.001297
3.535392
prop-2-enylidenecyclopropane;allylidenecyclopropane
prop-2-enylidenecyclopropane
RAD-6
0train
InChI=1S/C13H21NO3/c1-8(6-15)10(7-16)12-9-3-4-11(17)13(12)14(2)5-9/h7-10,12-13,15H,3-6H2,1-2H3
ODXOXRXAOICBCY-UHFFFAOYSA-N
[C][C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][=O][C][C][C][N][Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][=Branch2]
CC(CO)C(C=O)C1C2CN(C)C1C(=O)CC2
O=C1CCC2CNC1C2
C13H21NO3
AgAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAIAAAABAAAAAAAAAQAAAAAAAAAgAAAAAAARAAAEAAAAAAAAAAAAAIAIAAAAACABAAAAABAAAAAAAAIAAAAAAAAAIAAAAAAAAAAAAAAAAAIAECAAAAAAAAAAAAQAAgAAAAAAgAAAAAAAAAAAAACAAAQAAAEEAAAAAAACACAAAAAAAAAIAAAAAAAABAAgAAAAAAAAAAAAAAIAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAIAAABAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAA==
17
38
18
39
2
0
239.149994
0.3392
57.610001
0.71873
4
1
4
0.846154
10
1.44669
317.786438
0.001058
187.820297
0.006657
5.437303
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H9NO/c1-7(6-10)3-2-4-8-5-9-8/h3,6,8-9H,5H2,1H3
RZZMSQGIGUPODJ-UHFFFAOYSA-N
[C][C][Branch1][Ring1][C][=O][=C][C][#C][C][C][N][Ring1][Ring1]
CC(C=O)=CC#CC1CN1
C1CN1
C8H9NO
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10
19
10
19
1
0
135.070007
0.1068
39.009998
0.239678
2
1
1
0.375
8
0.004561
215.14743
0.000656
105.477188
0.002768
4.656593
GDB10_2.2M_Full
0train
InChI=1S/C14H22N2O/c1-6-11-8-16-13(3,4)9-15-12(17)14(16,5)7-10(11)2/h1,10-11H,7-9H2,2-5H3,(H,15,17)
ZJOBXSTUPNIRST-UHFFFAOYSA-N
[C][C][C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][Ring1][#Branch1][C][#C][C][Branch1][C][C][Branch1][C][C][C][N][C][Ring1][=N][=O]
CC1CC2(C)N(CC1C#C)C(C)(C)CNC2=O
O=C1NCCN2CCCCC12
C14H22N2O
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17
39
18
40
2
0
234.169998
1.2447
32.34
0.639706
2
1
0
0.785714
11
1.286154
393.516602
0.001127
205.333572
0.00646
4.945131
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C5H10OS/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3
SZECUQRKLXRGSJ-UHFFFAOYSA-N
[C][C][C][Branch1][C][S][C][Branch1][C][C][=O]
CCC(S)C(C)=O
C5H10OS
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAACAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAgAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgBAAAAAAAAAAAAAAAAAAAAA==
7
17
6
16
0
0
118.050003
1.2838
17.07
0.54047
2
1
2
0.8
5
0.273046
70.480408
0.00073
67.849625
0.001628
3.704313
67633-97-0
3-sulfanylpentan-2-one;3-Mercaptopentan-2-one;67633-97-0;2-Pentanone, 3-mercapto-;3-Mercapto-2-pentanone;3-Mercaptopentan-2-one;EINECS 266-799-5;FEMA No. 3300;3-mercapto-2-penanone
3-sulfanylpentan-2-one
NIST_Full
0train
InChI=1S/C8H14O2/c1-8(3-2-7(8)9)4-6-5-10-6/h6-7,9H,2-5H2,1H3
LCWKOKPRDFKBSZ-UHFFFAOYSA-N
[C][C][Branch1][#Branch1][C][C][C][O][Ring1][Ring1][C][C][C][Ring1][Branch2][O]
CC1(CC2CO2)CCC1O
C1CC(CC2CO2)C1
C8H14O2
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAABAAQAAIQAAAAAAAAAAAAAAAAAAEAABAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAEAAAQAAAAAAAAAAAAAAAIABAABAAAAIAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAA==
10
24
11
25
2
0
142.100006
0.9363
32.759998
0.581802
2
1
2
1
5
0.016625
142.193024
0.000702
110.529327
0.002814
4.230701
GDB10_2.2M_Full
0train
InChI=1S/C7H7N3/c1-3-6-7(8)9-5-10(6)4-2/h1,4-5H,2,8H2
LCTLGBJRVCYCQV-UHFFFAOYSA-N
[N][C][=C][Branch1][Ring1][C][#C][N][Branch1][Ring1][C][=C][C][=N][Ring1][=Branch2]
NC1=C(C#C)N(C=C)C=N1
c1c[nH]cn1
C7H7N3
AAAAAAAAAAAAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAEAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAACACQIAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAgBAAAEAAAAAAABAKAAAAAAAAAAAAAAAAAAAAAAAAAAAgACAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
17
10
17
1
1
133.059998
0.5471
43.84
0.568272
3
1
1
0
8
0.005834
290.290131
0.000695
132.637573
0.0027
3.984331
GDB10_2.2M_Full
0train
InChI=1S/C8H12N2/c1-6-2-4-9-8-7(6)3-5-10-8/h2-5H2,1H3,(H,9,10)
ZDAZQXYCSOZCRK-UHFFFAOYSA-N
[C][C][=C][C][C][N][=C][Ring1][Branch1][N][C][C][Ring1][=Branch2]
CC1=C2CCN=C2NCC1
C1=C2CCN=C2NCC1
C8H12N2
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10
22
11
23
2
0
136.100006
1.0984
24.389999
0.529513
2
1
0
0.625
7
0.010541
207.787704
0.000726
114.915276
0.002817
3.377183
GDB10_2.2M_Full
0train
InChI=1S/C15H27NO/c1-9(2)12-13-10(3)8-11(17-13)15(12)7-5-6-14(15,4)16/h9-13H,5-8,16H2,1-4H3
AQQAWDAHQMHWMS-UHFFFAOYSA-N
[C][C][Branch1][C][C][C][C][O][C][Branch1][=Branch1][C][C][Ring1][Branch1][C][C][Ring1][Branch2][C][C][C][C][Ring1][Branch1][Branch1][C][C][N]
CC(C)C1C2OC(CC2C)C11CCCC1(C)N
C1CCC2(C1)CC1CCC2O1
C15H27NO
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAAAIAAAAAAAAAAAAAAAACAAAAAAAAgEAAAAAQEAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgQAAIAUgAAAAAAAAAAAAAAAAQIAAAAQAAAgAAAAAAABAAQASAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAgAAAAAAAAAAAAAAABACAA==
17
44
19
46
3
0
237.210007
2.9535
35.25
0.760744
2
1
1
1
7
3.607864
324.883514
0.001283
168.682953
0.00661
6.031927
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H14N2/c1-2-5-7-4-9-8(5)6(3-1)10-7/h5-10H,1-4H2
UPPZRPLXYVBQPJ-UHFFFAOYSA-N
[C][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=Branch2][N][Ring1][#Branch1]
C1NC2C3CCCC2C1N3
C1CC2NC3CNC2C3C1
C8H14N2
AAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAIAAAAAAAGAAAACAAAAAAEAAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAgAAAAAAAAAAAAgQAAAAgAAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAA==
10
24
12
26
3
0
138.119995
0.0987
24.059999
0.495833
2
2
0
1
5
0.679665
153.336578
0.000824
125.215782
0.002869
5.716877
GDB10_2.2M_Full
0train
InChI=1S/C7H15N3/c1-6-7(2,5-8)3-4-9-10-6/h4,6,10H,3,5,8H2,1-2H3
FWQGSATYXQZVMQ-UHFFFAOYSA-N
[C][C][N][N][=C][C][C][Ring1][=Branch1][Branch1][C][C][C][N]
CC1NN=CCC1(C)CN
C1=NNCCC1
C7H15N3
AAAAAAAAACAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAgAAAAAAAAAAAAEAAAAAAAAAgAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAABAAAACAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAEEAAAAAAAAAsAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
25
10
25
1
0
141.130005
0.319
50.41
0.552211
3
2
1
0.857143
7
0.007207
143.786652
0.000668
107.408752
0.002777
4.911812
GDB10_2.2M_Full
0train
InChI=1S/C6H8N2O2/c1-5-4-6(10)7-8(5)2-3-9/h3-4H,2H2,1H3,(H,7,10)
AWUNKFVANZUFFO-UHFFFAOYSA-N
[C][C][=C][C][=Branch1][C][=O][N][N][Ring1][=Branch1][C][C][=O]
CC1=CC(=O)NN1CC=O
O=c1cc[nH][nH]1
C6H8N2O2
AAAAAAAAAAAAAAMAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAABAAAAABAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAgIAAAAAACAAAACAAAAAAAQAAAAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAIgBAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
18
10
18
1
1
140.059998
-0.31628
54.860001
0.572387
3
1
2
0.333333
8
0.005272
241.895905
0.00077
144.578674
0.00273
3.385736
GDB10_2.2M_Full
0train
InChI=1S/C5H5N3OS/c1-3-4-5(10-8-3)9-7-2-6-4/h2H,1H3,(H,6,7)
BAFQIRZASKRIRP-UHFFFAOYSA-N
[C][C][=N][S][C][=C][Ring1][Branch1][N][=C][N][O][Ring1][=Branch1]
CC1=NSC2=C1N=CNO2
C1=Nc2cnsc2ON1
C5H5N3OS
BAAAAAAAAAACAAAQAAAABAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAEACAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAggAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAABAAAAAAAAAAgAAAAABAAAAQAAAAAAAAAAAAAAAAA==
10
15
11
16
2
1
155.020004
1.00832
46.509998
0.607774
5
1
0
0.2
10
0.005059
280.420471
0.000731
177.340332
0.00289
4.537544
GDB10_2.2M_Full
0train
InChI=1S/C7H14N2O/c1-6(10)2-3-7(9)4-5-8/h6-7,10H,4-5,8-9H2,1H3
ZUVKJWBOMQQJCL-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][#C][C][Branch1][C][N][C][C][N]
CC(O)C#CC(N)CCN
C7H14N2O
AgCAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAACAAgAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAgAAAAAABAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAA==
10
24
9
23
0
0
142.110001
-0.9533
72.269997
0.435044
3
3
2
0.714286
7
0.004994
134.276871
0.000605
93.477188
0.002605
4.318923
GDB10_2.2M_Full
0train
InChI=1S/C6H15N3O/c1-5(8-2)6(4-10)3-9-7/h3,5-6,8,10H,4,7H2,1-2H3
UNAWFTZQDHRQMG-UHFFFAOYSA-N
[C][N][C][Branch1][C][C][C][Branch1][Ring1][C][O][C][=N][N]
CNC(C)C(CO)C=NN
C6H15N3O
AgAAAAAAAAAAAAEAAAAAAAAAAAAAIAAAAAAAQAAAAAAAAAAIAAAAAAAAAFAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAABAAAAAIAAAAEAAAAAAAIAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAABAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAAAA==
10
25
9
24
0
0
145.119995
-0.8527
70.639999
0.273927
4
3
4
0.833333
8
0.004236
105.166054
0.000636
101.011642
0.002601
4.574906
GDB10_2.2M_Full
0train
InChI=1S/C10H20N2/c1-9(2,3)11-7-8-12-10(4,5)6/h7-8H,1-6H3
HACCVLBYBQLWMC-UHFFFAOYSA-N
[C][C][Branch1][C][C][Branch1][C][C][N][=C][C][=N][C][Branch1][C][C][Branch1][C][C][C]
CC(C)(C)N=CC=NC(C)(C)C
C10H20N2
AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAECAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAIAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
12
32
11
31
0
0
168.160004
2.725
24.719999
0.537793
2
0
1
0.8
##TITLE=1,2-Bis(tert-butylimino)ethane ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY ##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=30834-74-3 ##$NIST MASS SPEC NO=62678 ##MOLFORM=C10 H20 N2 ##MW=168 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=26 ##LASTX=168 ##FIRSTY=220 ##MAXX=168 ##MINX=26 ##MAXY=9999 ##MINY=4 ##NPOINTS=63 ##PEAK TABLE=(XY..XY) 26,220 28,314 29,1548 30,313 37,16 38,33 39,672 40,188 41,2496 42,670 43,102 44,18 47,4 48,5 49,7 50,26 51,28 52,38 53,74 54,185 55,347 56,1202 57,9999 58,440 59,5 62,4 65,6 66,31 67,33 68,42 69,342 70,425 71,40 77,4 79,4 80,16 81,30 82,60 83,65 84,349 85,148 86,17 93,14 94,8 95,23 96,41 97,1514 98,97 99,21 109,11 110,6 111,408 112,1174 113,101 123,23 125,19 126,68 140,10 141,548 142,52 153,152 154,16 168,11 ##END=
6
0.024369
154.995712
0.000793
51.967411
0.002085
3.500497
30834-74-3;24764-88-3
N,N'-ditert-butylethane-1,2-diimine;tert-butyl-(2-tert-butyliminoethylidene)amine;30834-74-3;24764-88-3;2-Propanamine, N,N'-1,2-ethanediylidenebis(2-methyl-;2-Propanamine, N,N'-1,2-ethanediylidenebis[2-methyl-;Ethylamine, N,N'-ethanediylidenebis[1,1-dimethyl-;N,N'-Di-t-butylethanedialdimine
N,N'-ditert-butylethane-1,2-diimine
NIST_Full
0train
InChI=1S/C12H19N3O2/c1-3-12-4-8(13)10(9(14)5-12)17-11(16)7(2)15-6-12/h1,7-10,15H,4-6,13-14H2,2H3
HAQWTBZHJVUOPV-UHFFFAOYSA-N
[C][C][N][C][C][Branch2][Ring1][Branch1][C][C][Branch1][C][N][C][Branch1][=Branch1][O][C][Ring1][#Branch2][=O][C][Branch1][C][N][C][Ring1][O][C][#C]
CC1NCC2(CC(N)C(OC1=O)C(N)C2)C#C
O=C1CNCC2CCC(CC2)O1
C12H19N3O2
AAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAEAhAAAAAAAAAAAQAAAAAAAAAAAAAAAAgAAAAAAAAAgCEAAIAAAAEAAAAAAAAgAAAAAEgAAAAABAAQAAAAAAAAIQAAAAAAAAAAABAAAAAAAACAABAAAAAAAABAAAgAAAAAAAAAAAAAAAAAIAgAAAAAQAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==
17
36
18
37
3
0
237.149994
-1.0421
90.370003
0.369612
5
3
0
0.75
10
0.447979
351.252472
0.001045
164.385712
0.005635
6.187261
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H15NO/c1-7(2-3-7)4-8(9)5-10-6-8/h2-6,9H2,1H3
WSQOWUMSKCKARZ-UHFFFAOYSA-N
[C][C][Branch1][O][C][C][Branch1][C][N][C][O][C][Ring1][Branch1][C][C][Ring1][=Branch2]
CC1(CC2(N)COC2)CC1
C1CC1CC1COC1
C8H15NO
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAgAAAAAIAAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAQIAAAAAAAAAQAAAAAABEAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAA==
10
25
11
26
2
0
141.119995
0.9043
35.25
0.619897
2
1
2
1
7
0.484613
147.336578
0.000807
69.813782
0.002378
3.567894
GDB10_2.2M_Full
0train
InChI=1S/C3H5O2/c1-4-3-5-2/h1H2,2H3
FMOYRLIROIXCRW-UHFFFAOYSA-N
[CH2-1][O+1][=CH0][O][C]
[CH2-][O+]=[C]OC
C3H5O2
AAAAAAIAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAQAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5
10
4
9
0
0
73.029999
0.02729
20.530001
0.3165
1
0
1
0.333333
3
0.003307
31.874304
0.000651
46.189476
0.001151
6.250288
RAD-6
0train
InChI=1S/C14H21NO/c1-3-12-9-14(2)6-4-5-13(16-12)7-11(8-14)10-15/h1,4,6,11-13H,5,7-10,15H2,2H3
BETPUHIGHHBFCI-UHFFFAOYSA-N
[C][C][C][C][Branch1][Ring1][C][N][C][C][Branch1][=Branch1][C][C][=C][Ring1][#Branch2][O][C][Branch1][Ring2][C][Ring1][=N][C][#C]
CC12CC(CN)CC(CC=C1)OC(C2)C#C
C1=CC2CCCC(C1)OCC2
C14H21NO
AAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAQAAAAAAAAAAAAAAIAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAABAAAAAAAAAAAEAhAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAgAAACEAAAAAAAEAgAAAAAAgAAAAAEgAAAAAAAAAEAQAAAAAIAAAAAAAAAAAAAAAABAAQAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAEACAAAAABAAAAQIAAAAAAAAAAAAAAAAAAAAAQAAAAAAAEAAAAAAAAAgAAAAAAAgAAAAAAAABAAAAAAAAAAA==
16
37
17
38
3
0
219.160004
2.0984
35.25
0.541232
2
1
1
0.714286
9
0.36323
317.187256
0.001041
152.682953
0.00608
5.910813
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H14N2/c1-7-5-3-4-6-10(7)8(2)9/h3,5,7,9H,4,6H2,1-2H3
LKURSJPFNXAXBF-UHFFFAOYSA-N
[C][C][C][=C][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=N]
CC1C=CCCN1C(C)=N
C1=CCNCC1
C8H14N2
AAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAoAAAAAAgAACAAAAQAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAIAAAgAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
10
24
1
0
138.119995
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GDB10_2.2M_Full
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GDB10_2.2M_Full
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NIST_Full
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GDB17_50M_Random_Sample_100k
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25
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17
36
1
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GDB17_50M_Random_Sample_100k
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GDB10_2.2M_Full
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##TITLE=Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, [3R-(3.alpha.,3a.beta.,5a.alpha.,9b.alpha.)]- ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=E. S. WAIGHT, IMPERIAL COLLEGE, LONDON ##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=481-07-2 ##$NIST MASS SPEC NO=11913 ##MOLFORM=C15 H18 O3 ##MW=246 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=39 ##LASTX=247 ##FIRSTY=3300 ##MAXX=247 ##MINX=39 ##MAXY=9999 ##MINY=1000 ##NPOINTS=49 ##PEAK TABLE=(XY..XY) 39,3300 41,7400 43,1200 51,1400 53,1900 55,2400 65,2200 67,1300 69,2200 77,2100 79,1700 83,1500 85,1000 91,4900 93,1000 105,1500 107,2000 115,1000 119,1300 121,2200 122,2400 129,1200 133,1000 134,2000 135,6500 136,1000 145,1600 146,1600 147,1700 149,1200 152,1000 157,1000 159,1000 161,1800 162,1000 163,1800 172,4200 173,9100 174,1700 175,2700 185,1000 187,1300 190,2000 191,2000 204,1800 227,1000 231,3100 246,9999 247,2000 ##END=
11
15.503461
499.868103
0.001253
251.058655
0.007735
4.304783
481-07-2
(3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-naphtho[7,8-d]furan-2,8-dione;(3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-dione;(3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-quinone;481-07-2;LMPR01030026;C09545;beta-Santonin;.beta.-Santonin;NSC41311;SANTONIN, BETA;(3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione;CHEBI:28356
(3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-naphtho[7,8-d]furan-2,8-dione
NIST_Full
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[C][C][=N][N][C][C][Branch1][C][N][C][Ring1][Branch1][C][Ring1][Branch2][O]
CC1=NN2CC(N)C2C1O
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8
0.366896
191.431946
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151.412018
0.002839
5.03306
GDB10_2.2M_Full
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InChI=1S/C6H11NO2/c8-3-6-2-7-1-5(6)9-4-6/h5,7-8H,1-4H2
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6
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GDB10_2.2M_Full
0train
InChI=1S/C8H11NO/c1-6-8(7(2)10)4-3-5-9-6/h3-4,9H,5H2,1-2H3
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10
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10
21
1
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137.080002
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29.1
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1
0.375
7
0.006023
213.297485
0.000646
110.797485
0.002658
3.478772
GDB10_2.2M_Full
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InChI=1S/C7H13NO/c1-9-7-3-2-4-8-5-6(7)8/h6-7H,2-5H2,1H3
RGRRAGAMYCULIH-UHFFFAOYSA-N
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10
23
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127.099998
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6
0.006045
115.48378
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GDB10_2.2M_Full
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InChI=1S/C7H8N2O/c8-4-2-1-3-7-5-9-10-6-7/h3,5H,1-2,6H2
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10
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0.004785
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4.413492
GDB10_2.2M_Full
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InChI=1S/C7H12O3/c8-2-1-6-5(4-9)3-7(6)10/h5-6,8-9H,1-4H2
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10
22
10
22
1
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144.080002
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0.857143
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132.812912
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GDB10_2.2M_Full
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InChI=1S/C6H8N2O2/c1-2-3-5(4-9)6(7)8-10/h1,4-5,10H,3H2,(H2,7,8)
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NC(=NO)C(CC#C)C=O
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10
18
9
17
0
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140.059998
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0.333333
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171.076859
0.000683
105.594978
0.002594
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GDB10_2.2M_Full
0train
InChI=1S/C6H13N3O/c1-4-5(8-2)3-6(7)9-10-4/h4-5,8H,3H2,1-2H3,(H2,7,9)
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10
23
10
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1
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7
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GDB10_2.2M_Full
0train
InChI=1S/C12H17N3O/c1-11-10(6-16-11)5-15-8-13-3-2-9-4-14-7-12(9,11)15/h5,8-9,14H,2-4,6-7H2,1H3
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[C][C][O][C][C][Ring1][Ring2][=C][N][C][=N][C][C][C][C][N][C][C][Ring1][#C][Ring1][#Branch2][Ring1][Branch1]
CC12OCC1=CN1C=NCCC3CNCC213
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16
33
19
36
4
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219.139999
0.365
36.860001
0.639119
4
1
0
0.75
12
1.341774
405.068054
0.002434
238.131058
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GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H13N3/c8-6-3-1-2-4-9-10-5-7(6)10/h4,6-7H,1-3,5,8H2
LSLXHBJXTMWKOZ-UHFFFAOYSA-N
[N][C][C][C][C][C][=N][N][C][C][Ring1][=Branch2][Ring1][Ring1]
NC1CCCC=NN2CC12
C1=NN2CC2CCCC1
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10
23
11
24
2
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139.110001
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0.007898
154.930206
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GDB10_2.2M_Full
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