inchi
stringlengths 10
325
| inchikey
stringlengths 27
27
| selfies
stringlengths 3
848
| smiles
stringlengths 1
320
| smiles_scaffold
stringlengths 0
296
| formula
stringlengths 0
18
| fingerprint_morgan
stringlengths 344
344
| num_atoms
int32 1
100
⌀ | num_atoms_all
int32 1
302
⌀ | num_bonds
int32 0
99
⌀ | num_bonds_all
int32 0
301
⌀ | num_rings
int32 0
12
| num_aromatic_rings
int32 0
7
| physchem_mol_weight
float32 1.01
1.66k
| physchem_logp
float32 -27.34
39.3
| physchem_tpsa
float32 0
416
| physchem_qed
float32 0.03
0.95
| physchem_h_acceptors
int32 0
21
| physchem_h_donors
int32 0
13
| physchem_rotatable_bonds
int32 0
97
| physchem_fraction_csp3
float32 0
1
| mass_spectrum_nist
stringlengths 0
3.51k
| complex_ma_score
int32 -1
24
| complex_ma_runtime
float32 0
795k
| complex_bertz_score
float32 0
1.97k
| complex_bertz_runtime
float32 0
0.02
| complex_boettcher_score
float32 0
664
| complex_boettcher_runtime
float32 0
0.2
| synth_sa_score
float32 1
8.71
| meta_cas_number
stringlengths 0
438
| meta_names
stringlengths 0
6.97k
| meta_iupac_name
stringlengths 0
304
| meta_comment
stringclasses 18
values | meta_origin
stringclasses 42
values | meta_reference
stringclasses 21
values | split
class label 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C6H11N3O/c1-2-6-4(8-6)3-9(7)5(6)10/h4,8H,2-3,7H2,1H3
|
JFJSTFUXVCHCIZ-UHFFFAOYSA-N
|
[C][C][C][N][C][Ring1][Ring1][C][N][Branch1][C][N][C][Ring1][#Branch1][=O]
|
CCC12NC1CN(N)C2=O
|
O=C1NCC2NC12
|
C6H11N3O
|
AAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAIAAAQAAQAAABAAAAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAAAAAAAAAAAIAAAAAIAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAEAAAEgAAAAAAAAQAAAAAAAgIAAAAAAAAAAAAACAAAAAAAAAAAAAAgAAAABAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 21
| 11
| 22
| 2
| 0
| 141.089996
| -1.1771
| 68.269997
| 0.274299
| 3
| 2
| 1
| 0.833333
| 6
| 0.012009
| 189.431946
| 0.000683
| 147.730682
| 0.002753
| 4.768991
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H6N4O/c6-2-5-1-3(5)8-9-4(10)7-5/h3,8H,1H2,(H2,7,9,10)
|
NRZACBIXLHLFOS-UHFFFAOYSA-N
|
[O][=C][N][N][C][C][C][Ring1][Ring1][Branch1][Ring2][N][Ring1][#Branch1][C][#N]
|
O=C1NNC2CC2(N1)C#N
|
O=C1NNC2CC2N1
|
C5H6N4O
|
AAAAAAAAAAAAAAAAAAEAAAAABAAAAAAAAAAAAAAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAEAAAAAAAAAAAAABAAAhAAAAAAAAAAAAAAAAABQAAAAAAAAAAAAAAAQAAAAAEAEAAAAAAAAAAAABAgAAAAEEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAA==
| 10
| 16
| 11
| 17
| 2
| 0
| 138.050003
| -1.16152
| 76.949997
| 0.394808
| 3
| 3
| 0
| 0.6
| 8
| 0.00644
| 242.522736
| 0.000766
| 166.696472
| 0.002871
| 5.248097
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H10O3/c1-7-5-3-8-2-4(9-5)6(7)10-7/h4-6H,2-3H2,1H3
|
REUSSSCRZIYRFK-UHFFFAOYSA-N
|
[C][C][O][C][Ring1][Ring1][C][C][O][C][C][Ring1][Branch2][O][Ring1][=Branch1]
|
CC12OC1C1COCC2O1
|
C1OCC2OC1C1OC21
|
C7H10O3
|
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAACAAAIAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAABAAAAAAAAgAAAAAEkAAAAAAAAAAABAAAACAAAAAAAAAAAAAAAAABAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACgAAgAAAAAAAAAAAAAAAAA==
| 10
| 20
| 12
| 22
| 3
| 0
| 142.059998
| -0.0585
| 30.99
| 0.443907
| 3
| 0
| 0
| 1
| 4
| 0.039975
| 179.690033
| 0.000748
| 165.548874
| 0.002869
| 5.383107
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H13NO/c1-3-5-6-7(4-2)8(9)10/h4-7H,2-3H2,1H3,(H2,9,10)
|
MZTOYFBNFNMGEW-UHFFFAOYSA-N
|
[C][C][C][=C][C][Branch1][Ring1][C][=C][C][Branch1][C][N][=O]
|
CCC=CC(C=C)C(N)=O
|
C8H13NO
|
AgAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAAAAgAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAgAAAAAAAAAAQAAAAAAIAAAAABAAAAAAAAAAAAAAAAAAAAABAhBAAAAAAAAAAAAAAEAABAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQgAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 23
| 9
| 22
| 0
| 0
| 139.100006
| 1.2401
| 43.09
| 0.584904
| 1
| 1
| 4
| 0.375
| 6
| 0.005576
| 149.336578
| 0.000656
| 91.078445
| 0.002642
| 4.006166
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3-4H,1H2,2H3,(H,6,7)
|
GQWNPIKWYPQUPI-UHFFFAOYSA-N
|
[C][=C][C][Branch1][C][C][C][=Branch1][C][=O][O]
|
C=CC(C)C(=O)O
|
C5H8O2
|
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAQAAAAAAAAAAAgAAABAAAAAAAAAAAAAAAAAA==
| 7
| 15
| 6
| 14
| 0
| 0
| 100.050003
| 0.8931
| 37.299999
| 0.523115
| 1
| 1
| 2
| 0.4
| 5
| 0.247617
| 86.08094
| 0.000858
| 51.264664
| 0.001686
| 3.438858
|
53774-20-2
|
2-methylbut-3-enoic acid;53774-20-2;2-Vinylpropionic acid;CH2=CHCH(CH3)COOH
|
2-methylbut-3-enoic acid
|
NIST_Full
| 0train
|
||||
InChI=1S/C12H24N4O/c1-5-6(2)16-4-7-8(5)10(17)12(3,15)9(7)11(13)14/h5-10,16-17H,4,15H2,1-3H3,(H3,13,14)
|
VUTLORWALXHHRN-UHFFFAOYSA-N
|
[C][C][N][C][C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][N][C][Ring1][Branch2][C][Branch1][C][N][=N][C][Ring1][#C][C]
|
CC1NCC2C(C(O)C(C)(N)C2C(N)=N)C1C
|
C1CC2CCNCC2C1
|
C12H24N4O
|
AAAAAAAAAQAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAgAAAAAAAAAAAAAAACIAEAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAQQAAAAAIAAIAAAAAAAAAAAAAAIABAAAAiCAAAAAAAAAABAAAAgAAABAAAAAAAAAAAAIAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAACAA==
| 17
| 41
| 18
| 42
| 2
| 0
| 240.199997
| -0.50933
| 108.150002
| 0.314084
| 4
| 5
| 1
| 0.916667
| 9
| 0.897209
| 330.467316
| 0.001099
| 186.428299
| 0.00663
| 5.361758
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H12N2O/c1-7(2)5-3-6(5)9(4-8)10-7/h4-6,8H,3H2,1-2H3
|
JNHLELGLUSCAHM-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][O][N][Branch1][Ring1][C][=N][C][C][C][Ring1][=Branch2][Ring1][Ring1]
|
CC1(C)ON(C=N)C2CC12
|
C1ONC2CC12
|
C7H12N2O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAQAAAAAAACAAAAAAAEAAABAACAAAIAAAAAIAAAAAAQAAAAAAAAAAAAAAAAAAECAAAAAAAAAAABAAAgAAAAAEgAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAAQAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAgAAAA==
| 10
| 22
| 11
| 23
| 2
| 0
| 140.089996
| 1.00777
| 36.32
| 0.435578
| 2
| 1
| 1
| 0.857143
| 8
| 0.008733
| 178.444916
| 0.000716
| 141.920166
| 0.002547
| 5.249186
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H8O3/c8-5-3-7(10)1-4(2-7)6(5)9/h4,10H,1-3H2
|
JNAMSGZUAFWGDH-UHFFFAOYSA-N
|
[O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring1][=Branch2]
|
OC12CC(C1)C(=O)C(=O)C2
|
O=C1CC2CC(C2)C1=O
|
C7H8O3
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAABAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABIAQgAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAEAAAAAABAAAAAAgAAAAAEAAAAAAAAAAAAAAABAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAA==
| 10
| 18
| 11
| 19
| 3
| 0
| 140.050003
| -0.3306
| 54.369999
| 0.468562
| 3
| 1
| 0
| 0.714286
| 6
| 0.023391
| 212.891113
| 0.00079
| 110.679703
| 0.002629
| 4.223453
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H15N/c1-3-7-4-8-5-9(10-8)6(7)2/h3,6-10H,1,4-5H2,2H3
|
ANRNVEUUHHECPF-UHFFFAOYSA-N
|
[C][C][C][C][C][Branch1][#Branch1][C][C][Ring1][=Branch1][C][=C][N][Ring1][Branch2]
|
CC1C2CC(CC1C=C)N2
|
C1CC2CC(C1)N2
|
C9H15N
|
AAABAAAAAAAAAAAAAAAAAEAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAABAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAAgCAAAAAAAQAAAAAAAAQAAAAAAAAAEAAgAAAAAAQACAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 25
| 11
| 26
| 3
| 0
| 137.119995
| 1.5589
| 12.03
| 0.540721
| 1
| 1
| 1
| 0.777778
| 6
| 0.015411
| 146.807251
| 0.000771
| 101.986961
| 0.002857
| 5.484298
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H12N2O2/c1-4(6(10)7-3)8-5(2)9/h4H,1-3H3,(H,7,10)(H,8,9)
|
VHCVPWSUVMHJLL-UHFFFAOYSA-N
|
[C][N][=C][Branch1][C][O][C][Branch1][C][C][N][=C][Branch1][C][C][O]
|
CN=C(O)C(C)N=C(C)O
|
C6H12N2O2
|
AgAACAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAACAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAACAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAQAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 22
| 9
| 21
| 0
| 0
| 144.089996
| 0.9376
| 65.18
| 0.447081
| 2
| 2
| 2
| 0.666667
|
##TITLE=N-Acetyl-dl-alanine methylamide
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-IW-1964
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=34276-27-2
##$NIST MASS SPEC NO=240696
##MOLFORM=C6 H12 N2 O2
##MW=144
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=144
##FIRSTY=30
##MAXX=144
##MINX=14
##MAXY=9999
##MINY=10
##NPOINTS=45
##PEAK TABLE=(XY..XY)
14,30 15,579 16,10 26,30
27,159 28,639 29,90 30,1389
31,60 32,189 39,20 40,40
41,119 42,839 43,2539 44,9999
45,559 46,20 53,10 54,20
55,139 56,179 57,80 58,1099
59,239 60,90 68,40 69,90
70,60 71,20 72,1579 73,70
83,10 84,40 85,80 86,4329
87,8079 88,399 89,20 101,80
113,10 114,40 126,30 129,40
144,40
##END=
| 5
| 0.005637
| 159.130753
| 0.000696
| 143.104752
| 0.002683
| 4.306172
|
34276-27-2;19701-83-8
|
2-acetamido-N-methylpropanamide;2-acetamido-N-methyl-propanamide;2-acetamido-N-methyl-propionamide;34276-27-2;19701-83-8;N-Acetyl-L-alanine-N'-methyl amide;2-(Acetylamino)-N-methylpropanamide (DL);2-(Acetylamino)-N-methylpropanamide;N-Acetyl-L-alanine N'-methylamide;N-Acetyl-L-alanine methylamide;N-Acetyl-N'-methylalaninamide;N-Acetylalanine methylamide;NSC186894;Propanamide, 2-(acetylamino)-N-methyl-, (S)-;Propionamide, 2-acetamido-N-methyl-, L-;N-Acetyl-dl-alanine methylamide
|
2-acetamido-N-methylpropanamide
|
NIST_Full
| 0train
|
|||
InChI=1S/C8H13N/c1-6-3-4-8(2)5-7(8)9-6/h3-4,6-7,9H,5H2,1-2H3
|
UVKWFBKEZQHQQM-UHFFFAOYSA-N
|
[C][C][N][C][C][C][Ring1][Ring1][Branch1][C][C][C][=C][Ring1][Branch2]
|
CC1NC2CC2(C)C=C1
|
C1=CC2CC2NC1
|
C8H13N
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAgAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAAAAgAAAAAEgAAiAAAAAQAAAAAAAAQAAAAAAAAAAAAAAgABCAAACAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 9
| 22
| 10
| 23
| 2
| 0
| 123.099998
| 1.3129
| 12.03
| 0.478834
| 1
| 1
| 0
| 0.75
| 6
| 0.009743
| 161.950577
| 0.000652
| 92.64711
| 0.002471
| 5.111624
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H9NO/c1-8-4-7(8)10-3-2-6(8)5-9/h2-3,6-7H,4H2,1H3
|
UINQXEDLDZFXEZ-UHFFFAOYSA-N
|
[C][C][C][C][Ring1][Ring1][O][C][=C][C][Ring1][#Branch1][C][#N]
|
CC12CC1OC=CC2C#N
|
C1=COC2CC2C1
|
C8H9NO
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAAAAAAAAAAAAQABAAAAAAAAAAAIAABAAAAAAAAAAAAAAAEAhAAAAAQAAAAAAAAAAABAAAAAAAAAAAAgAAAAAAAACEAAAAAAAAAAAAAAAAgAAAAAEgAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACBAAAAIAAAAAAAAAAAAABAIAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 19
| 11
| 20
| 2
| 0
| 135.070007
| 1.44868
| 33.02
| 0.503278
| 2
| 0
| 0
| 0.625
| 8
| 0.011178
| 227.902313
| 0.00083
| 111.92807
| 0.002824
| 4.992012
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H14O2/c1-3-5-6-8(9)10-7-4-2/h5-6H,3-4,7H2,1-2H3
|
KGUBSOCXRUPVMO-UHFFFAOYSA-N
|
[C][C][C][O][C][=Branch1][C][=O][C][=C][C][C]
|
CCCOC(=O)C=CCC
|
C8H14O2
|
ACAAgAAAAAAAAAEAAAAAAAAACACAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAAAAAAAAAAAAABIAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgACAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAEAAAAAAA==
| 10
| 24
| 9
| 23
| 0
| 0
| 142.100006
| 1.9058
| 26.299999
| 0.442409
| 2
| 0
| 4
| 0.625
| 7
| 0.004274
| 116.426003
| 0.000639
| 87.849625
| 0.002689
| 2.283536
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C5H7N3OS/c1-2-8(3-6)5(10)7-4-9/h2-4,6H,1H2,(H,7,9,10)
|
QDYKHMDFVMIKFD-UHFFFAOYSA-N
|
[C][=C][N][Branch1][Ring1][C][=N][C][=Branch1][C][=S][N][C][=O]
|
C=CN(C=N)C(=S)NC=O
|
C5H7N3OS
|
AAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAgAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAACAAAEABAAAAABAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAACAAAAAAAAAAAAAAAEAAAQAAAAAAAAAAAAACAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAIAQAAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 17
| 9
| 16
| 0
| 0
| 157.029999
| 0.06987
| 56.189999
| 0.263657
| 3
| 2
| 3
| 0
| 8
| 0.003953
| 169.731873
| 0.000694
| 147.242081
| 0.002724
| 4.698986
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C3H7FO/c1-5-3-2-4/h2-3H2,1H3
|
FQVSGUBAZSXHFZ-UHFFFAOYSA-N
|
[C][O][C][C][F]
|
COCCF
|
C3H7FO
|
ACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAgAAAgAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAA==
| 5
| 12
| 4
| 11
| 0
| 0
| 78.050003
| 0.6023
| 9.23
| 0.469686
| 1
| 0
| 2
| 1
| 3
| 0.247113
| 14.364528
| 0.000747
| 47.954559
| 0.001333
| 2.707632
|
627-43-0
|
1-fluoro-2-methoxyethane;1-fluoro-2-methoxy-ethane;627-43-0;BRN 1731027;ETHER, 2-FLUOROETHYL METHYL;2-Fluoroethyl methyl ether;4-01-00-01367 (Beilstein Handbook Reference)
|
1-fluoro-2-methoxyethane
|
NIST_Full
| 0train
|
||||
InChI=1S/C5H9N3O2/c9-3-1-6-5-8-7-2-4-10/h3-5,7H,1-2H2,(H,6,8)
|
LUWLJGPNOBZKFR-UHFFFAOYSA-N
|
[O][=C][C][N][C][=N][N][C][C][=O]
|
O=CCNC=NNCC=O
|
C5H9N3O2
|
AAAAAAAAAAAACIEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAgIAAIAAAAAAAAAQAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAIAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAgAA==
| 10
| 19
| 9
| 18
| 0
| 0
| 143.070007
| -1.4933
| 70.559998
| 0.156089
| 4
| 2
| 6
| 0.4
| 6
| 0.465581
| 124.06147
| 0.000822
| 123.562386
| 0.002778
| 4.42837
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C10H13N3O4/c1-8-6(11-16)4-7(12-17)10(8)9(8,15)2-3-13(10)5-14/h5,15-17H,2-4H2,1H3
|
ADXSZPDXZMUAIC-UHFFFAOYSA-N
|
[C][C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][Ring1][=N][O][C][Ring1][#Branch1][N][Branch1][=Branch2][C][C][C][Ring1][O][Ring1][Branch1][O][C][=O][=N][O]
|
CC12C(CC(=NO)C11N(CCC21O)C=O)=NO
|
N=C1CC(=N)C23NCCC2C13
|
C10H13N3O4
|
AAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABgAAAAEAgAAAABAAAAAABAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAAIIACAAAAAAAAAAAAAAAAAECAAAAQAAAAAAAQAAAAAAAAEgAAAAAAAAAAAAACBAQAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAEAAAAAAAAAACIAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAA==
| 17
| 30
| 19
| 32
| 3
| 0
| 239.089996
| -0.5976
| 105.720001
| 0.322582
| 6
| 3
| 1
| 0.7
| 11
| 2.380185
| 476.171478
| 0.001105
| 268.513519
| 0.006761
| 5.847471
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H8N2/c1-3-4-7(2,5-8)6-9/h3-4H,1-2H3
|
WQGQEJGTICZOMM-UHFFFAOYSA-N
|
[C][C][=C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][#N]
|
CC=CC(C)(C#N)C#N
|
C7H8N2
|
AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAABAAAABAAAAAAAAAAAACAAAAQAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 9
| 17
| 8
| 16
| 0
| 0
| 120.07
| 1.61596
| 47.580002
| 0.493406
| 2
| 0
| 1
| 0.428571
| 5
| 0.004685
| 175.942139
| 0.000603
| 54.153629
| 0.001808
| 4.157163
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C6H9NO3/c8-6(7-9)5-3-1-2-4-10-5/h1-2,5,9H,3-4H2,(H,7,8)
|
BGLFNBAKPXZAFX-UHFFFAOYSA-N
|
[O][N][C][=Branch1][C][=O][C][C][C][=C][C][O][Ring1][=Branch1]
|
ONC(=O)C1CC=CCO1
|
C1=CCOCC1
|
C6H9NO3
|
AAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAABAAAAAAAAABAEAAAACAAAAAAAAAAAAAAAAAIQAAAAAAAAAAEAAAAAIAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAhAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 19
| 10
| 19
| 1
| 0
| 143.059998
| -0.1631
| 58.560001
| 0.304344
| 3
| 2
| 1
| 0.5
| 7
| 0.005204
| 164.37587
| 0.000662
| 137.970673
| 0.002807
| 3.786148
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H12N2O/c1-4-7(8)9-6(2)5-10-3/h1,6H,5H2,2-3H3,(H2,8,9)
|
KUTLNWSQWCXFQX-UHFFFAOYSA-N
|
[C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=N][C][#C]
|
COCC(C)NC(=N)C#C
|
C7H12N2O
|
AiAAAAAAAAAAAAEAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAABACAAAAAAAAAAAAAAAAAAIAIAAAAAgAAAAAAAAAACAAAAAAgAEAAAAAgAAAAAAAAQgAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAA==
| 10
| 22
| 9
| 21
| 0
| 0
| 140.089996
| 0.22137
| 45.110001
| 0.334463
| 2
| 2
| 3
| 0.571429
| 7
| 0.005018
| 148.175323
| 0.00081
| 109.366158
| 0.002718
| 3.937154
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C11H18N2O2S/c1-11(2)4-3-5-12-9-6-10(7-9)13-16(14,15)8-11/h9-10,12-13H,5-8H2,1-2H3
|
GKZLMOWKMJMYNK-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][Ring1][Ring2][N][C][C][#C][Ring1][#C]
|
CC1(C)CS(=O)(=O)NC2CC(C2)NCC#C1
|
O=S1(=O)CCC#CCNC2CC(C2)N1
|
C11H18N2O2S
|
AAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAIAEAAAAAAAAAACAAQAAAAAAAQAAAAAAIAAAAAAAAAAAACAAAAAAAAAAAQAAAAAAAQAAAAAAAAAABAAAAAAAAAAAQABIAAAAAAAAAAAAAAAAAAIgAAAAAAAACEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIABAAAAAAAAAAAAAAAAAAACAAAAAACAAAAAAAAAABAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 16
| 34
| 17
| 35
| 3
| 0
| 242.110001
| 0.0696
| 58.200001
| 0.591045
| 3
| 2
| 0
| 0.818182
| 12
| 0.19433
| 424.636261
| 0.001095
| 191.108002
| 0.005572
| 5.986405
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H11NO/c1-5-3-6(2)8(4-9)7(5)10-8/h3,7H,2,4,9H2,1H3
|
KXATVVBKVXIDRB-UHFFFAOYSA-N
|
[C][C][=C][C][=Branch1][C][=C][C][Branch1][Ring1][C][N][O][C][Ring1][=Branch2][Ring1][Branch1]
|
CC1=CC(=C)C2(CN)OC12
|
C=C1C=CC2OC12
|
C8H11NO
|
AAAAAAgIAAAAABEAAAAAAAAAAABACgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAgAAAAAAgAAAAAEkAAAAAACAAAAAAAAAAIAAAACAAAAAAAAAAAAAEAAAAAAAAAAgBAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAQAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 21
| 11
| 22
| 2
| 0
| 137.080002
| 0.5988
| 38.549999
| 0.53731
| 2
| 1
| 1
| 0.5
| 6
| 0.490178
| 231.412094
| 0.000845
| 112.663406
| 0.00276
| 4.927324
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H10N2O/c1-5-2-7(10)9-4-8-3-6(5)9/h4-6H,2-3H2,1H3
|
JMPDEXPUCSGFOA-UHFFFAOYSA-N
|
[C][C][C][C][=Branch1][C][=O][N][C][=N][C][C][Ring1][=Branch2][Ring1][Branch1]
|
CC1CC(=O)N2C=NCC12
|
O=C1CCC2CN=CN12
|
C7H10N2O
|
AAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIBAAEAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAQAAAABAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAACAAAAAAAAAAIAAAAAAAAAACAAAAAAIAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAgAAAAAAAAAAAAQAAAAAAAAAAAAAAA==
| 10
| 20
| 11
| 21
| 2
| 0
| 138.080002
| 0.2653
| 32.669998
| 0.472461
| 2
| 0
| 0
| 0.714286
| 7
| 0.007788
| 199.782791
| 0.000826
| 148.843338
| 0.002835
| 4.530288
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H24O5/c1-4-9(14)8(2)5-12(16)7-17-11(3,6-13)10(12)15/h8-10,13-16H,4-7H2,1-3H3
|
HEIQLKZBAJYDRI-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][O][C][Branch1][C][C][C][C][Branch1][C][O][C][O][C][Branch1][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch2][O]
|
CCC(O)C(C)CC1(O)COC(C)(CO)C1O
|
C1CCOC1
|
C12H24O5
|
AgAAAAAAAAAAAAEABAAAAAAAAAAAAAAAAAAAQAgAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAQAAAEgAAAAAAABAAAAAAAoAAAAAEgACAAAAAAAAAAAABAAAAAACAAAAAQAAAAIADAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAACIAAAIEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAIAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 17
| 41
| 17
| 41
| 1
| 0
| 248.160004
| -0.3433
| 90.150002
| 0.534105
| 5
| 4
| 5
| 1
| 8
| 0.668338
| 259.280548
| 0.001068
| 194.793991
| 0.006698
| 4.833857
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H11NO2/c1-5-2-3-9-7-6(5)4-8/h5,8H,2-4H2,1H3
|
KHSZMELCHVVJDH-UHFFFAOYSA-N
|
[C][C][C][C][O][N][=C][Ring1][=Branch1][C][O]
|
CC1CCON=C1CO
|
C1=NOCCC1
|
C6H11NO2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAIAAAAAgAAAAAAAAAAAAAGAAAEAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAACAAAAAABAAAAAAAAAAAAAABAAAACAAIAAAAAAAABAABAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQ==
| 9
| 20
| 9
| 20
| 1
| 0
| 129.080002
| 0.3911
| 41.82
| 0.556146
| 3
| 1
| 1
| 0.833333
| 6
| 0.00506
| 122.226265
| 0.000661
| 116.875931
| 0.002353
| 4.234883
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H9N5O/c1-2-7-3-10-4-8-12-6-14-9(15-8)13-5-11-7/h3-6H,2H2,1H3
|
WTHHXWLZHJCWFI-UHFFFAOYSA-N
|
[C][C][C][=C][N][=C][C][=N][C][=N][C][Branch1][Ring2][O][Ring1][=Branch1][=N][C][=N][Ring1][=N]
|
CCC1=CN=CC2=NC=NC(O2)=NC=N1
|
C1=CN=CC2=NC=NC(=NC=N1)O2
|
C9H9N5O
|
AAAAAAAAAAAAAAEABAAAAAAAAAgAAAAAQAAAAAAAAAAAAAAQQAAAAAAAAAAAAAAEAAIAAAAAAAAAAAAIAAIAAAAAAAAAAQAAAAAAAAAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAACAAAAgAAAIEAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAIEAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAEAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAigAAQAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 15
| 24
| 16
| 25
| 2
| 0
| 203.080002
| 1.1635
| 71.029999
| 0.629936
| 6
| 0
| 1
| 0.222222
| 9
| 0.05273
| 427.783661
| 0.001028
| 253.837067
| 0.005712
| 5.979586
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C12H26N2O3/c1-3-12(2)9-15-8-10(7-14)16-11(17-12)5-4-6-13/h10-11H,3-9,13-14H2,1-2H3
|
AVPPZMXLBPNGIZ-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][C][C][O][C][C][Branch1][Ring1][C][N][O][C][Branch1][Branch1][C][C][C][N][O][Ring1][#C]
|
CCC1(C)COCC(CN)OC(CCCN)O1
|
C1COCOCCO1
|
C12H26N2O3
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAUAIAAAAACAAAAAAAAAAAAAAAAAAAABAAAAAAAAgAAAAEAAAAAABAAgAAAAAAgAAAAAEkAAAAAAAAQAAAAAAAAIAAAAAAAAAQAAAAAABAAAAAAAAAAAgAAAAACAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAAAABAAAAAACCAIAACgAAAAAAAAAAAAAAAAACAA==
| 17
| 43
| 17
| 43
| 1
| 0
| 246.190002
| 0.6108
| 79.730003
| 0.742748
| 5
| 2
| 5
| 1
| 9
| 0.149198
| 215.927429
| 0.000996
| 197.326813
| 0.006544
| 4.271569
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C9H15N/c1-8-4-2-3-5-10-6-9(8)7-10/h9H,1-7H2
|
ADNQTSHZHXCTIG-UHFFFAOYSA-N
|
[C][=C][C][C][C][C][N][C][C][Ring1][Branch2][C][Ring1][Ring2]
|
C=C1CCCCN2CC1C2
|
C=C1CCCCN2CC1C2
|
C9H15N
|
AAAAAAgAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAABAABAAAAAAABAAAAAAAAABAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAQAEAAAAAAA==
| 10
| 25
| 11
| 26
| 3
| 0
| 137.119995
| 1.6583
| 3.24
| 0.458875
| 1
| 0
| 0
| 0.777778
| 6
| 0.01066
| 144.807251
| 0.00071
| 79.797485
| 0.002745
| 3.624295
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H19N3O3/c1-3-5-9(6-8(4-2)11(15)16)12-10-7-17-14-13-10/h7-9,12H,3-6H2,1-2H3,(H,15,16)
|
CSVBHOZEXLXYAF-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][N][C][C][Branch1][Ring1][C][C][C][Branch1][C][O][=O][N][C][=C][O][N][=N][Ring1][Branch1]
|
CCCC(CC(CC)C(O)=O)NC1=CON=N1
|
c1conn1
|
C11H19N3O3
|
AgAQAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAAAEIQAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAEAAAEEAAAAAAAIAAAAAAAABIAAAACAAAQAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAggAAAAIAAACAAAAARABAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAQAQAAAAIgAAASAgAAABAAAAAAAAAAAAAAAAAA==
| 17
| 36
| 17
| 36
| 1
| 1
| 241.139999
| 2.1511
| 88.25
| 0.7246
| 5
| 2
| 8
| 0.727273
| 13
| 0.028673
| 326.712463
| 0.001021
| 166.807495
| 0.006558
| 3.961273
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H10N4/c1-9-4-5-10(3-2-7)6(9)8/h8H,3-5H2,1H3
|
BBEZPZFWANGKSV-UHFFFAOYSA-N
|
[C][N][C][C][N][Branch1][Ring2][C][C][#N][C][Ring1][Branch2][=N]
|
CN1CCN(CC#N)C1=N
|
N=C1NCCN1
|
C6H10N4
|
AAAAAAAAAAgAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAgAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAAgAAAAIAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAgAAAAAAABABAAAAAAAACAAAAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 20
| 10
| 20
| 1
| 0
| 138.089996
| -0.30785
| 54.119999
| 0.505656
| 2
| 1
| 1
| 0.666667
| 6
| 0.007226
| 180.677063
| 0.00065
| 141.340332
| 0.002662
| 3.418998
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H9N7O/c1-4-6(10)7-13-14-9(11)15(7)2-5-8(17)12-3-16(4)5/h2-3H,10H2,1H3,(H2,11,14)
|
AZVBNNKAOAABHJ-UHFFFAOYSA-N
|
[C][C][=C][Branch1][C][N][C][=N][N][C][=Branch1][C][=N][N][Ring1][=Branch1][C][=C][N][Ring1][N][C][=N][C][Ring1][Branch1][=O]
|
CC1=C(N)C2=NNC(=N)N2C=C2N1C=NC2=O
|
N=c1[nH]nc2ccn3cnc(=O)c-3cn12
|
C9H9N7O
|
AAAgAAAAAAAABAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAEAAAAAAAQEAAAAAAAAAAAAAAEAAAAAAACAAAAAABAAAAAAAACAAAAABAAAQAAAAAEAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAQAgAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAABAABAAQAAAAABACAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAgBAAAEAAAgAEAAAAAAAAEAAQAAAAAAAgAAAAAAAAAAAAAAAgAAABAAAAAAAA==
| 17
| 26
| 19
| 28
| 3
| 1
| 231.089996
| -0.98381
| 117.849998
| 0.460267
| 7
| 3
| 0
| 0.111111
| 12
| 0.584015
| 808.479065
| 0.001199
| 290.712097
| 0.007001
| 3.940507
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H11N3O/c6-5(7)8-4-1-3(4)2-9/h3-4,9H,1-2H2,(H4,6,7,8)
|
WYJYAZXALPNYIR-UHFFFAOYSA-N
|
[N][C][=Branch1][C][=N][N][C][C][C][Ring1][Ring1][C][O]
|
NC(=N)NC1CC1CO
|
C1CC1
|
C5H11N3O
|
AAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAAQAQAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAQAQAAAAAQAIAAAAAAAAAAAAAAAAAAAQAAAACAAAAAAAAAACAAgAAAAAAAgACAAAAAAAEAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 9
| 20
| 9
| 20
| 1
| 0
| 129.089996
| -1.14973
| 82.129997
| 0.280511
| 2
| 4
| 2
| 0.8
| 7
| 0.004992
| 125.371513
| 0.000715
| 96.01001
| 0.002408
| 4.012913
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H19N3O/c1-3-11(2,15)10-7-14-5-4-8(12)9(6-14)13-10/h1,8-10,13,15H,4-7,12H2,2H3
|
NVOYDIDZFTUDNU-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][Branch1][Ring1][C][#C][C][C][N][C][C][C][Branch1][C][N][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][#Branch2]
|
CC(O)(C#C)C1CN2CCC(N)C(C2)N1
|
C1CC2CN(C1)CCN2
|
C11H19N3O
|
AAAAAAAAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAACAAAAAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAIAAEAAAAAAKAAAAAAAAAAAAAIAAAACECAAAAAAEAAAAAAAAgAAAAAAgAAAAAABAQAAAAAAAAYAAAAAAAAAAAABAAAAAAAAAAAIAABAAAAAAAAAAAAABAAAAAAAAIBAAAAAAAAAAAAACAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAgAFAAAAAAAAAAAAAAAAAAAAAAAA==
| 15
| 34
| 16
| 35
| 2
| 0
| 209.149994
| -1.256
| 61.52
| 0.471998
| 4
| 3
| 1
| 0.818182
| 9
| 0.215077
| 284.047852
| 0.001027
| 198.65712
| 0.005493
| 5.835089
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C10H11BrN2O4/c1-4(15)7(16)6-8(17)5(2-3-14)9(11)13-10(6)12/h3-4,15H,2H2,1H3,(H3,12,13,17)
|
ZKILFXVEYPBTPP-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][Ring2][C][C][=O][=C][Branch1][C][Br][N][=C][Ring1][O][N]
|
CC(O)C(=O)C1=C(O)C(CC=O)=C(Br)N=C1N
|
c1ccncc1
|
C10H11BrN2O4
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAIAQAAAgAAAAAAAAIAAgAAAAAAAAAAAAEBBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAACQAAAARAAAAABAAEAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAQAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAEAEAAAAAAAAAAAAAAAAAABAAAAAAAAQAAAAKAAAAAAAAAAAAAAAAAAAAAAAEAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAEAAAAACAAgAAAAAAAAIAAAAAAAAAAEAA==
| 17
| 28
| 17
| 28
| 1
| 1
| 301.98999
| 0.4368
| 113.510002
| 0.422297
| 6
| 3
| 4
| 0.3
| 13
| 0.03877
| 473.863983
| 0.001151
| 224.075607
| 0.006578
| 3.823748
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H4O/c1-2-6-5-3-4-5/h1,3-5H
|
PAMANKMUNKNGRJ-UHFFFAOYSA-N
|
[C][#C][O][C][C][=C][Ring1][Ring1]
|
C#COC1C=C1
|
C1=CC1
|
C5H4O
|
AAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAAAGAAAAAAAAEAAAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 6
| 10
| 6
| 10
| 1
| 0
| 80.029999
| 0.5321
| 9.23
| 0.329569
| 1
| 0
| 1
| 0.2
| 5
| 0.0039
| 101.597076
| 0.000654
| 55.434589
| 0.001295
| 4.561799
|
RAD-6
| 0train
|
||||||
InChI=1S/C7H9N3/c1-3-5-7(6-8)10-9-4-2/h1,4,7,10H,5H2,2H3
|
RBEKQILOJHZOSA-UHFFFAOYSA-N
|
[C][C][=N][N][C][Branch1][Ring2][C][C][#C][C][#N]
|
CC=NNC(CC#C)C#N
|
C7H9N3
|
AgQAAAQAAAAAAAEAAAAAEAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAIQAAAAAAAABABAAAAAIAAAAAAAAABAAAAAAAAAEAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAEAAAAAAAACAAAAAAAA==
| 10
| 19
| 9
| 18
| 0
| 0
| 135.080002
| 0.49718
| 48.18
| 0.347721
| 3
| 1
| 3
| 0.428571
| 8
| 0.003787
| 182.008347
| 0.000631
| 108.163643
| 0.00275
| 4.718542
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C11H25N3O2S/c1-9(2)7-14-17(15,16)11(3,12)6-10-4-5-13-8-10/h9-10,13-14H,4-8,12H2,1-3H3
|
KKDARPQMODNMAS-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][N][C][C][C][C][N][C][Ring1][Branch1]
|
CC(C)CNS(=O)(=O)C(C)(N)CC1CCNC1
|
C1CCNC1
|
C11H25N3O2S
|
AhAAIAAAAAAAAAEAAAAEAAAAAAAACAAAAAAAAAAAAAACAAAIAAACAAAAAEAEAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAQAAAAAAQAAAAAAABgAASAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAQAICAAAAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAAAAABBAAAAAAAAAAAgAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAABAAAACAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAA==
| 17
| 42
| 17
| 42
| 1
| 0
| 263.170013
| 0.2363
| 84.220001
| 0.640607
| 4
| 3
| 6
| 1
| 11
| 0.212501
| 332.625702
| 0.001082
| 224.996979
| 0.005987
| 3.871582
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C12H18N4/c1-12(5-16-12)10-6(2-13)7-3-14-11-9(7)8(10)4-15-11/h6-7,9,16H,2-5,13H2,1H3,(H,14,15)
|
GJKWQSKPEOKGIW-UHFFFAOYSA-N
|
[C][C][Branch1][Branch1][C][N][Ring1][Ring1][C][=C][C][N][=C][N][C][C][Branch1][=Branch1][C][Ring1][=Branch2][C][N][C][Ring1][O][Ring1][Branch2]
|
CC1(CN1)C1=C2CN=C3NCC(C1CN)C23
|
C1N=C2NCC3CC(C4CN4)=C1C23
|
C12H18N4
|
CAAAAAAAAAAAAAEAAAAEAIBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAAAIAAAEQAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACACgAAAEGAAAAAAAAAiAAAAAAgAAAAAEgAABAAAAAQAAQAAAAAIAACAAAAAAAAAAAAABAAAAAQAAAAAAAAAABAAAAAABABAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIEAAAAAAAAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAA==
| 16
| 34
| 19
| 37
| 4
| 0
| 218.149994
| -0.5189
| 72.349998
| 0.431264
| 4
| 3
| 2
| 0.75
| 8
| 1.757344
| 418.734711
| 0.001126
| 189.111511
| 0.006372
| 5.508091
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H10O2/c1-2-7-3-4-10-6-8(7)5-9/h2,5-6H,3-4H2,1H3
|
OAULEMAQDJLMNE-UHFFFAOYSA-N
|
[C][C][=C][C][C][O][C][=C][Ring1][=Branch1][C][=O]
|
CC=C1CCOC=C1C=O
|
C=C1C=COCC1
|
C8H10O2
|
AABAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAABAAAABAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAEAAAEAAAAAAAAAQAAAAAAAAggAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAACAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAIAAAAAAAAACAAAEAAAAAAAAAAAQAAEAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 20
| 10
| 20
| 1
| 0
| 138.070007
| 1.4358
| 26.299999
| 0.512277
| 2
| 0
| 1
| 0.375
| 8
| 0.006557
| 189.434265
| 0.00065
| 101.359398
| 0.002821
| 3.927649
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H13NO/c1-3-4-2-5(4)6-7(9)8(3,6)10/h3-7,10H,2,9H2,1H3
|
RJJCXKYKKMZXBC-UHFFFAOYSA-N
|
[C][C][C][C][C][Ring1][Ring1][C][C][Branch1][C][N][C][Ring1][Branch2][Ring1][Ring2][O]
|
CC1C2CC2C2C(N)C12O
|
C1C2CC2C2CC12
|
C8H13NO
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABQAAAAAABAAAAAAAABAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAggAAAAAEgAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAQACAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAgAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAAABAAA==
| 10
| 23
| 12
| 25
| 3
| 0
| 139.100006
| -0.0396
| 46.25
| 0.494425
| 2
| 2
| 0
| 1
| 6
| 0.065684
| 199.434265
| 0.000699
| 114.343109
| 0.002792
| 5.095502
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H17NO/c1-3-7-4-8(7,6-10)5-9-2/h7,9-10H,3-6H2,1-2H3
|
NGAQAKHCEAFXTE-UHFFFAOYSA-N
|
[C][C][C][C][C][Ring1][Ring1][Branch1][Ring1][C][O][C][N][C]
|
CCC1CC1(CO)CNC
|
C1CC1
|
C8H17NO
|
AAAAAAAAAAAAAAEAAAAAAAAIAAAAAACAAAAAQAAAAAAEAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAIAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAhCAAAAEgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAgAEAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAA==
| 10
| 27
| 10
| 27
| 1
| 0
| 143.130005
| 0.6144
| 32.259998
| 0.604222
| 2
| 2
| 4
| 1
| 7
| 0.009217
| 115.825218
| 0.00061
| 87.212524
| 0.00262
| 4.099827
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H12N2/c1-3-5-6(7(5)9)4-2-8(3,4)10/h4-7H,1-2,9-10H2
|
YAPZWYRFPQPYFN-UHFFFAOYSA-N
|
[N][C][C][C][C][C][Ring1][Ring1][Branch1][C][N][C][=Branch1][C][=C][C][Ring1][=Branch2][Ring1][Branch2]
|
NC1C2C3CC3(N)C(=C)C12
|
C=C1C2CC2C2CC12
|
C8H12N2
|
AAQAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAIAAAAAAAAAAAAAACAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAgAAgBAAAAAAAAAABAABAAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAA==
| 10
| 22
| 12
| 24
| 3
| 0
| 136.100006
| -0.1531
| 52.040001
| 0.454824
| 2
| 2
| 0
| 0.75
| 6
| 0.05148
| 235.412094
| 0.000764
| 104.892227
| 0.00289
| 5.588684
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H12O2/c1-3-4-7(5-8)6-9-2/h1,7-8H,4-6H2,2H3
|
PQNBOXGETMPJFC-UHFFFAOYSA-N
|
[C][O][C][C][Branch1][Ring1][C][O][C][C][#C]
|
COCC(CO)CC#C
|
C7H12O2
|
AiAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAACAAAAAABAAAAAAAAAAAAQAAAAAAAABACAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAACAIAAAAAAEAAAAAgAAAAAAAAAgAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAA==
| 9
| 21
| 8
| 20
| 0
| 0
| 128.080002
| 0.2646
| 29.459999
| 0.550372
| 2
| 1
| 4
| 0.714286
| 7
| 0.003984
| 93.579498
| 0.000606
| 75.849625
| 0.002308
| 3.676008
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C8H13NO/c1-5-4-9-8(5)2-6-7(3-8)10-6/h5-7,9H,2-4H2,1H3
|
KITDEMNSZLFEPH-UHFFFAOYSA-N
|
[C][C][C][N][C][Ring1][Ring2][C][C][O][C][Ring1][Ring1][C][Ring1][=Branch1]
|
CC1CNC11CC2OC2C1
|
C1CC2(CC3OC3C2)N1
|
C8H13NO
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAEAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAEAgAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgABAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAgAAAAAEAAQAAACAAAAAAAAAAAAAAAAAABAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAQAAA==
| 10
| 23
| 12
| 25
| 3
| 0
| 139.100006
| 0.5257
| 24.559999
| 0.494901
| 2
| 1
| 0
| 1
| 7
| 0.025082
| 170.096405
| 0.000801
| 96.722298
| 0.002583
| 5.404485
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C13H22N4/c1-10-3-4-12-13(10,8-15-9-17-12)5-6-16-11(2)7-14/h9-12,16H,3-6,8H2,1-2H3,(H,15,17)
|
JGCJUXVSTLOWTL-UHFFFAOYSA-N
|
[C][C][Branch2][Ring1][C][N][C][C][C][C][N][=C][N][C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][C][C][#N]
|
CC(NCCC12CN=CNC1CCC2C)C#N
|
C1=NCC2CCCC2N1
|
C13H22N4
|
AgAAAAAAAAAAAAEAAAAAgAAAAAAQAAAAAAAAAABAAAAAAQAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAAAAAAAAAAAAAIBAAIgAAAAAAAAAAAAEBACAAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAkgAAAAEgAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAACAAIAAAAAAAAgABAAAAAAAAAAAAAAAgAAAAAAAAAAAAAQAAAIAAAAAAAgAAAAAIAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgIAAAAAAAAAQAAAAAQAAAAAIAQAAA==
| 17
| 39
| 18
| 40
| 2
| 0
| 234.179993
| 1.29458
| 60.209999
| 0.77041
| 4
| 2
| 4
| 0.846154
| 9
| 0.538801
| 332.801392
| 0.001168
| 196.131058
| 0.007651
| 5.0986
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H14O2/c1-4-10-6-7(2)5-8(3)9/h4,6,8-9H,1,5H2,2-3H3
|
ROGTYALZMSDNOD-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][C][C][Branch1][C][C][=C][O][C][=C]
|
CC(O)CC(C)=COC=C
|
C8H14O2
|
AgAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAACAAAAIAAAAAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAAAA==
| 10
| 24
| 9
| 23
| 0
| 0
| 142.100006
| 1.8212
| 29.459999
| 0.606554
| 2
| 1
| 4
| 0.5
| 6
| 0.345078
| 125.219284
| 0.000766
| 94.699249
| 0.002641
| 4.298016
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C11H15N3O2/c1-3-14-5-7-9(10(14)15)16-8(12-2)4-11(7)6-13-11/h5,9,13H,3-4,6H2,1-2H3
|
CCKLGVMJYMOFNG-UHFFFAOYSA-N
|
[C][C][N][C][=C][C][Branch1][#C][O][C][Branch1][=Branch2][C][C][Ring1][=Branch1][C][N][Ring1][Ring1][=N][C][C][Ring1][=N][=O]
|
CCN1C=C2C(OC(CC22CN2)=NC)C1=O
|
N=C1CC2(CN2)C2=CNC(=O)C2O1
|
C11H15N3O2
|
IAAAAAQAAAAAAAEAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAAAAQAAABAAAAAAAAAAAAAAAAIAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAgBAMAAAAAAAACIAAAQAAAAKAAAAAAAAAAQAAAIAAAAAAAAECAkAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAACABAAAAAABAAAAAAAAAAAAAgAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAIIAAAAAgAAAAAAAAAAAAAAAAAAABAAAAAAAA==
| 16
| 31
| 18
| 33
| 3
| 0
| 221.119995
| -0.1084
| 63.84
| 0.628387
| 4
| 1
| 1
| 0.636364
| 12
| 0.129754
| 409.452728
| 0.001
| 261.716003
| 0.006222
| 5.465445
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H7N3S/c1-7-8-5-2-4-3-10-9-6(4)5/h3,5,8H,1-2H2
|
VXAZSPFFSCNWHF-UHFFFAOYSA-N
|
[C][=N][N][C][C][C][=C][S][N][=C][Ring1][#Branch1][Ring1][Branch1]
|
C=NNC1CC2=CSN=C12
|
c1snc2c1CC2
|
C6H7N3S
|
AAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAABAAAAAAAAAEAIAAAAAAAAEAAAAAAAAAAAAAAAAAAQAAAAAACIAAAEAAAAAACAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAggAAQAAAAAAAAAAABAAgAAAAAAAAAAAAAAAAABAABAAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAEAAAAAAA==
| 10
| 17
| 11
| 18
| 2
| 1
| 153.039993
| 0.9455
| 37.279999
| 0.506984
| 4
| 1
| 2
| 0.333333
| 9
| 0.005596
| 255.250534
| 0.000674
| 132.696472
| 0.002889
| 4.978031
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H8N2O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
|
PZUHHXFIMAEXGO-UHFFFAOYSA-N
|
[C][C][=C][N][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][Ring1][O][=O]
|
Cc1cn([O-])c2ccccc2[n+]1=O
|
O=[n+]1cc[nH]c2ccccc21
|
C9H8N2O2
|
AAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAABAAAgAAIAAAAAAIAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAQgAACAAAAAAAAAAAAAAgAAAAEAAAAAAAAAABAAAACAAAAAACAAAAAAACAAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAEAABAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 13
| 21
| 14
| 22
| 2
| 2
| 176.059998
| 1.21012
| 50.959999
| 0.566291
| 3
| 0
| 0
| 0.111111
| 8
| 0.04089
| 516.493896
| 0.000998
| 198.438324
| 0.00441
| 3.47514
|
NIST_Full
| 0train
|
||||||
InChI=1S/C8H14O2/c1-6-7(9-4)8(2,3)10-5/h1,7H,2-5H3
|
MUDVWJRWHDSZQH-UHFFFAOYSA-N
|
[C][O][C][Branch1][Ring1][C][#C][C][Branch1][C][C][Branch1][C][C][O][C]
|
COC(C#C)C(C)(C)OC
|
C8H14O2
|
AgAAAAAAAAAAAAAAAAAEAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAACAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAABAACAAAAAAAAEAAAAAAAQAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 24
| 9
| 23
| 0
| 0
| 142.100006
| 1.0596
| 18.459999
| 0.54845
| 2
| 0
| 3
| 0.75
| 5
| 0.00573
| 132.683243
| 0.000612
| 95.774437
| 0.002321
| 4.172163
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C8H13NO/c1-5-6(4-9)2-7-3-8(5)10-7/h2,5,7-8H,3-4,9H2,1H3
|
GCDRGPQJHFAKTF-UHFFFAOYSA-N
|
[C][C][C][C][C][Branch1][Ring2][O][Ring1][Ring2][C][=C][Ring1][#Branch1][C][N]
|
CC1C2CC(O2)C=C1CN
|
C1=CC2CC(C1)O2
|
C8H13NO
|
AAAAAAAAAAAAQAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAQEAAAEAAAAAgAAAAAAgAAAAAAgAAAAAAAAAEAAAAAAAIAQAAAAAAAAAAAAAAAAAQACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIABAAAAAAAgAAAAAAAgAAAAAAAAAAAAAAAAAAAA==
| 10
| 23
| 11
| 24
| 3
| 0
| 139.100006
| 0.6787
| 35.25
| 0.542049
| 2
| 1
| 1
| 0.75
| 7
| 0.01018
| 170.096405
| 0.000779
| 111.92807
| 0.002928
| 5.430689
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H18N2O/c1-12-4-7(10-5-14(10)12)8(6-15)11-9(12)2-3-13-11/h2,7-8,10-11,13,15H,3-6H2,1H3
|
CLVPCEVJOGWOIJ-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][Branch2][C][C][N][Ring1][=Branch1][Ring1][Ring1][C][Branch1][Ring1][C][O][C][N][C][C][=C][Ring1][=C][Ring1][Branch1]
|
CC12CC(C3CN13)C(CO)C1NCC=C21
|
C1=C2C(CC3CC2N2CC32)NC1
|
C12H18N2O
|
AAAAAAAAAAAAAAEAABAAAAAAAAAAAAAAAAACQACAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgABBAAAAAABIAAAAACAAQIAAAAAAAAAAAAIAAAAAAECAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAUIAAAAAAAAAAAAAAAAgAgAAAAAAAAgAAAAAAAAEAAAAGAQA==
| 15
| 33
| 18
| 36
| 4
| 0
| 206.139999
| -0.0305
| 35.27
| 0.466982
| 3
| 2
| 1
| 0.833333
| 9
| 1.580554
| 353.531281
| 0.001089
| 201.598236
| 0.005755
| 6.199889
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)10(18)12(20)4(6)1-5-7(15)3-9(17)11(19)13(5)21/h2-3,20-21H,1H2
|
SPFVBVIRMDLUJI-UHFFFAOYSA-N
|
[O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][O]
|
Oc1c(Cl)c(Cl)cc(Cl)c1Cc1c(Cl)cc(Cl)c(Cl)c1O
|
c1ccc(Cc2ccccc2)cc1
|
C13H6Cl6O2
|
AAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAwAAAAAAAAAAAACAAAAAAgACAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAEABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAEAA==
| 21
| 27
| 22
| 28
| 2
| 2
| 403.850006
| 6.609
| 40.459999
| 0.550693
| 2
| 2
| 2
| 0.076923
|
##TITLE=Phenol, 2,2'-methylenebis(3,5,6-trichloro-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Chemical Concepts
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=19386-45-9
##$NIST MASS SPEC NO=153100
##MOLFORM=C13 H6 Cl6 O2
##MW=404
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=41
##LASTX=412
##FIRSTY=306
##MAXX=412
##MINX=41
##MAXY=9999
##MINY=4
##NPOINTS=317
##PEAK TABLE=(XY..XY)
41,306 42,74 43,346 44,464
45,110 47,91 48,499 49,489
50,447 51,396 53,646 54,286
55,1204 56,238 57,392 58,37
60,317 61,802 62,682 63,485
64,51 65,68 66,456 67,1159
68,630 69,213 70,157 71,290
72,862 73,1594 74,1416 75,1044
76,120 77,130 78,110 79,147
80,306 81,408 82,201 83,392
84,742 85,1754 86,1395 87,825
88,107 89,178 90,580 91,572
92,207 93,84 94,58 95,151
96,458 97,1337 98,661 99,881
100,422 101,130 102,553 103,1756
104,1101 105,410 106,128 107,578
108,414 109,1996 110,746 111,945
112,163 113,230 114,37 115,20
116,120 117,638 118,829 119,443
120,1028 121,1470 122,572 123,433
124,178 125,105 126,346 127,333
128,184 129,35 130,33 131,364
132,599 133,563 134,665 135,1561
136,1092 137,796 138,248 139,172
140,80 141,80 142,49 143,205
144,300 145,1434 146,873 147,974
148,557 149,1457 150,989 151,369
152,385 153,460 154,288 155,91
156,62 157,207 158,101 159,219
160,306 161,128 162,609 163,128
164,306 165,45 166,572 167,903
168,582 169,387 170,170 171,796
172,335 173,690 174,298 175,661
176,234 177,321 178,56 179,78
180,713 181,435 182,812 183,338
184,456 185,387 186,267 187,95
188,26 189,14 190,33 191,43
192,56 193,82 194,39 195,91
196,9999 197,742 198,9690 199,649
200,3069 201,329 202,539 203,344
204,296 205,454 206,379 207,897
208,5360 209,6708 210,5354 211,6361
212,2177 213,2042 214,308 215,261
216,33 217,134 218,236 219,99
220,197 221,64 222,68 223,56
224,47 225,49 226,18 227,31
228,49 229,45 230,22 231,18
233,66 234,112 235,296 236,468
237,151 238,225 239,64 240,101
241,424 242,93 243,408 244,118
245,199 246,39 247,47 248,8
249,54 250,4 251,45 252,122
253,72 254,240 255,76 256,163
258,8 259,24 263,76 264,91
265,89 266,68 267,49 268,95
269,205 270,617 271,279 272,634
273,178 274,242 275,138 276,35
277,82 279,78 280,12 281,91
282,14 283,124 284,39 285,45
287,31 288,91 289,35 290,130
291,16 292,51 297,45 298,130
299,686 300,259 301,711 302,124
303,261 304,176 305,176 306,300
307,143 308,165 309,60 310,33
311,16 315,41 316,37 317,174
318,84 319,161 320,47 321,107
322,43 323,10 326,4 327,28
332,49 333,561 334,230 335,723
336,284 337,412 338,103 339,99
340,35 341,12 343,20 346,12
350,18 351,201 352,51 353,308
354,112 355,225 356,151 358,24
367,84 368,95 369,472 370,344
371,728 372,348 373,460 374,230
375,153 376,70 381,10 382,41
385,80 386,64 387,84 388,134
389,68 390,70 391,26 392,33
404,1760 405,225 406,3523 407,435
408,2704 409,366 410,1142 411,155
412,313
##END=
| 8
| 4.820696
| 668.077026
| 0.001221
| 140.183975
| 0.00611
| 2.862696
|
19386-45-9
|
2,3,5-trichloro-6-[(3,4,6-trichloro-2-hydroxyphenyl)methyl]phenol;2,3,5-trichloro-6-[(3,4,6-trichloro-2-hydroxy-phenyl)methyl]phenol;2,3,5-trichloro-6-(3,4,6-trichloro-2-hydroxy-benzyl)phenol;19386-45-9;Phenol, 2,2'-methylenebis(3,5,6-trichloro-
|
2,3,5-trichloro-6-[(3,4,6-trichloro-2-hydroxyphenyl)methyl]phenol
|
NIST_Full
| 0train
|
||
InChI=1S/C15H27NO/c1-10(2)15-8-6-5-7-12-13(15)14(4,9-16-12)17-11(15)3/h10-13,16H,5-9H2,1-4H3
|
VNVUFLCMLYYKOJ-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][C][C][C][C][C][C][N][C][C][Branch1][C][C][Branch1][=Branch1][O][C][Ring1][N][C][C][Ring1][=C][Ring1][=Branch2]
|
CC(C)C12CCCCC3NCC(C)(OC1C)C23
|
C1CCC2NCC3OCC(C1)C23
|
C15H27NO
|
AgAAAAACAQAAAAAAAABgAAAAQAAAAAEAAAAAACAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAACgAIAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAIAAACAAAAAAAAIAAAAAAAAAAAAAAAAABAAAAEAAAAAAAAAAAAAAAAgYCAABEkAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAABAAAACAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 17
| 44
| 19
| 46
| 3
| 0
| 237.210007
| 2.9682
| 21.26
| 0.756819
| 2
| 1
| 1
| 1
| 9
| 18.192144
| 314.043671
| 0.001057
| 174.57193
| 0.006391
| 4.912086
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C12H27N5/c1-11(3-5-13)4-6-16-7-8-17-10-12(2,15)9-14/h11,16-17H,3-8,10,13,15H2,1-2H3
|
WYSVHWNDVWVPFZ-UHFFFAOYSA-N
|
[C][C][Branch1][Ring2][C][C][N][C][C][N][C][C][N][C][C][Branch1][C][C][Branch1][C][N][C][#N]
|
CC(CCN)CCNCCNCC(C)(N)C#N
|
C12H27N5
|
AgAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAIAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAgAAAAgAAIDAAAAAAAAAAIAAgAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAwAgAAAABAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 17
| 44
| 16
| 43
| 0
| 0
| 241.229996
| -0.21842
| 99.889999
| 0.396318
| 5
| 4
| 10
| 0.916667
| 9
| 0.096803
| 221.426102
| 0.000964
| 178.431808
| 0.006853
| 3.72557
|
GDB17_50M_Random_Sample_100k
| 0train
|
|||||||
InChI=1S/C9H12O/c1-2-6-5-10-9-4-8(9)7(6)3-1/h8-9H,1-5H2
|
LJDSLKIYSPTDJM-UHFFFAOYSA-N
|
[C][C][O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][Ring1][=Branch2]
|
C1C2OCC3=C(CCC3)C12
|
C1CC2=C(C1)C1CC1OC2
|
C9H12O
|
IAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAIAAAEAAAAAAAAACAAAAAAAAAAAAAQAAAAAAAAAAAAAEAAAEEAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgACAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 22
| 12
| 24
| 3
| 0
| 136.089996
| 1.8856
| 9.23
| 0.461928
| 1
| 0
| 0
| 0.777778
| 6
| 0.022342
| 204.773804
| 0.000745
| 102.604515
| 0.002911
| 4.239586
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C15H10/c1-2-4-11-6-13-8-15-9-14(15)7-12(13)5-10(11)3-1/h1-8H,9H2
|
IWKUATYDCVYMIP-UHFFFAOYSA-N
|
[C][=C][C][=C][C][=C][C][=C][C][=Branch1][N][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C][C][Ring1][Branch2]
|
c1ccc2cc3cc4c(cc3cc2c1)C4
|
c1ccc2cc3cc4c(cc3cc2c1)C4
|
C15H10
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAAAAAAACAAAAAABAAAAAAAAAAAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAgAAAAgAAAAAAACAAAAAAAACAAAAAAAAAAA==
| 15
| 25
| 18
| 28
| 4
| 3
| 190.080002
| 3.8972
| 0
| 0.36883
| 0
| 0
| 0
| 0.066667
| 7
| 8.415358
| 632.792175
| 0.001084
| 61.604511
| 0.003714
| 2.023976
|
287-03-6
|
287-03-6;Cyclopropa(b)anthracene;Cyclopropa[b]anthracene
|
NIST_Full
| 0train
|
||||
InChI=1S/C11H12ClN3O4S/c12-5-6-15(14-19)11(18)13-8-1-3-9(4-2-8)20-7-10(16)17/h1-4H,5-7H2,(H,13,18)(H,16,17)
|
HDWAURNNJRJXQP-UHFFFAOYSA-N
|
[O][=N][N][Branch1][Ring2][C][C][Cl][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][S][C][C][=Branch1][C][=O][O][C][=C][Ring1][O]
|
O=NN(CCCl)C(=O)Nc1ccc(SCC(=O)O)cc1
|
c1ccccc1
|
C11H12ClN3O4S
|
AAAAAAAAAAAEAAEAAAAQAAAAAAAAAACAAgAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAIAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAICIAAgECAAAAAACAAAAAAAAAAAAAAAIAAAAAAAQAAAAAAAgAAAAIAAAAAAAAQAAACAAAAAACAAAgAAAAAAAAAAAAAAAAAAAABAAAAAAEAoAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAJAAAAAAAAAAAEBAAAAAAAAAgAAAAAgAAAAgIAAAAAAAAAAAAAAAA==
| 20
| 32
| 20
| 32
| 1
| 1
| 317.019989
| 2.6174
| 99.07
| 0.348383
| 5
| 2
| 7
| 0.272727
| 16
| 0.037187
| 483.061523
| 0.001299
| 233.330734
| 0.008804
| 2.53513
|
13909-30-3
|
2-[4-[(2-chloroethyl-nitrosocarbamoyl)amino]phenyl]sulfanylacetic acid;2-[4-[(2-chloroethyl-nitroso-carbamoyl)amino]phenyl]sulfanylacetic acid;2-[[4-[[(2-chloroethyl-nitrosoamino)-oxomethyl]amino]phenyl]thio]acetic acid;2-[[4-[(2-chloroethyl-nitroso-carbamoyl)amino]phenyl]thio]acetic acid;2-[4-[(2-chloroethyl-nitroso-carbamoyl)amino]phenyl]sulfanylethanoic acid;13909-30-3;Acetic acid, [p-[3-(2-chloroethyl)-3-nitrosoureido]phenylthio]-;Acetic acid, [[p-[3-(2-chloroethyl)-3-nitrosoureido]phenyl]thio]-;NSC91727
|
2-[4-[(2-chloroethyl-nitrosocarbamoyl)amino]phenyl]sulfanylacetic acid
|
NIST_Full
| 0train
|
|||
InChI=1S/C7H6O3/c8-4-7-3-5(7)6(9)1-2-10-7/h1-2,4-5H,3H2
|
XOGKFLFOKWNDMT-UHFFFAOYSA-N
|
[O][=C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][O][Ring1][Branch2]
|
O=CC12CC1C(=O)C=CO2
|
O=C1C=COC2CC12
|
C7H6O3
|
AAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAAAAAAAAAIAABAAAAAAACAAAAAAAAIAABAAAAAAAAAAAAABAEAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAAAAAQAAgAAAAAEAAAAAAAgAAAAAAAAABAAAAAAAAAAQAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAQAAAAAAAAAAAAAAAIA==
| 10
| 16
| 11
| 17
| 2
| 0
| 138.029999
| 0.057
| 43.369999
| 0.480929
| 3
| 0
| 1
| 0.428571
| 8
| 0.009513
| 231.005722
| 0.00071
| 137.28421
| 0.002819
| 5.017153
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H12N2/c1-4-6-5-7(2)3/h5H,4H2,1-3H3
|
XXKGMXBJIMBFCS-UHFFFAOYSA-N
|
[C][C][N][=C][N][Branch1][C][C][C]
|
CCN=CN(C)C
|
C5H12N2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAQAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAIAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAgAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 7
| 19
| 6
| 18
| 0
| 0
| 100.099998
| 0.5962
| 15.6
| 0.366198
| 1
| 0
| 2
| 0.8
| 5
| 0.542943
| 57.100494
| 0.000751
| 56.425049
| 0.001518
| 3.333124
|
N'-ethyl-N,N-dimethylmethanimidamide;N'-ethyl-N,N-dimethyl-formamidine;N'-ethyl-N,N-dimethylformamidine;N'-ethyl-N,N-dimethyl-methanimidamide;(CH3)2N-CH=N-C2H5
|
N'-ethyl-N,N-dimethylmethanimidamide
|
NIST_Full
| 0train
|
|||||
InChI=1S/C6H11NO2S/c1-2-3-4-5-6-10(7,8)9/h2-3,6H2,1H3,(H2,7,8,9)
|
VHDUBPFGMMWMJU-UHFFFAOYSA-N
|
[C][C][C][C][#C][C][S][Branch1][C][N][=Branch1][C][=O][=O]
|
CCCC#CCS(N)(=O)=O
|
C6H11NO2S
|
AAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAABAAABAAAAAAAAAAIAAAAAAAABAAAEAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAABAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAABAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 21
| 9
| 20
| 0
| 0
| 161.050003
| 0.0784
| 60.16
| 0.582852
| 2
| 1
| 2
| 0.666667
| 8
| 0.004157
| 232.208771
| 0.000738
| 115.852882
| 0.002512
| 3.317316
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-3H,4H2
|
QHOQGOZSTQAYRH-UHFFFAOYSA-N
|
[O][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][S][Ring1][Branch1]
|
O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cccs1
|
c1ccsc1
|
C10H5F7O2S
|
AEAAAAAAAAgAgAEAAAAEAAAAAAAAAAAAAAAABAAAAgAAAAAAAAAAAAAAAAAAAACAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAEAAAAAAAAgAAAAAAAAAIAAAAAAAAAAAABAAAAACAAAQAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAABAAQAAAAAAAACAAAAAAAIAAIAAAAAAAgAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAIAAAAAAAAgAAAAAgAAEAAAAAAAAAAAAAAAAAAA==
| 20
| 25
| 20
| 25
| 1
| 1
| 321.98999
| 3.7229
| 34.139999
| 0.470263
| 3
| 0
| 5
| 0.4
|
##TITLE=1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=RADIAN CORP
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=559-94-4
##$NIST MASS SPEC NO=73734
##MOLFORM=C10 H5 F7 O2 S
##MW=322
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=23
##LASTX=324
##FIRSTY=10
##MAXX=324
##MINX=23
##MAXY=9999
##MINY=10
##NPOINTS=83
##PEAK TABLE=(XY..XY)
23,10 27,40 29,80 31,100
37,90 38,230 39,1470 40,80
41,150 42,280 44,30 45,1020
47,80 49,40 50,240 51,220
52,70 53,570 54,40 55,50
57,550 58,410 59,60 61,70
62,170 63,270 64,80 65,240
66,60 67,30 68,60 69,9999
70,480 71,200 72,10 73,60
74,70 75,190 77,420 79,50
81,410 82,410 83,800 84,230
85,620 86,40 87,40 91,450
92,50 93,90 94,20 95,190
96,260 97,450 98,50 99,20
100,520 108,350 109,460 111,6990
112,460 113,370 114,30 119,390
120,140 122,30 123,50 124,120
125,30 131,40 139,20 141,90
146,100 150,40 153,7920 154,710
155,450 156,60 163,20 169,280
322,1850 323,230 324,100
##END=
| 13
| 1.673035
| 504.175812
| 0.001177
| 204.671036
| 0.00793
| 2.708682
|
559-94-4
|
4,4,5,5,6,6,6-heptafluoro-1-thiophen-2-ylhexane-1,3-dione;4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)hexane-1,3-dione;4,4,5,5,6,6,6-heptafluoro-1-thiophen-2-yl-hexane-1,3-dione;559-94-4;NSC 9187;1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-;2-Thenoylperfluorobutyrylmethane;NSC9187;Perfluorobutyryl-(2-thenoyl)methane;Heptafluoro-1-(2-thienyl)-1,3-hexanedione
|
4,4,5,5,6,6,6-heptafluoro-1-thiophen-2-ylhexane-1,3-dione
|
NIST_Full
| 0train
|
||
InChI=1S/C8H10O2/c1-2-7-6-9-4-5-10-8(7)3-1/h1-2,4-5,7-8H,3,6H2
|
WNNRTRNZEQSYJC-UHFFFAOYSA-N
|
[C][C][=C][C][C][O][C][=C][O][C][Ring1][#Branch2][Ring1][#Branch1]
|
C1C=CC2COC=COC12
|
C1=CC2COC=COC2C1
|
C8H10O2
|
AAAABAAAAAAAgAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAEAAAAAAAABAAAAAAAEAAQAAAAAAAAAAAkAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAACAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAEAACAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAA==
| 10
| 20
| 11
| 21
| 2
| 0
| 138.070007
| 1.4491
| 18.459999
| 0.471527
| 2
| 0
| 0
| 0.5
| 7
| 0.007162
| 172.096405
| 0.000678
| 121.963913
| 0.002728
| 4.75266
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H11N3/c1-2-3-9-7(8)6-10-4-5-10/h1H,3-6H2,(H2,8,9)
|
PSJZFFRKWGWAOG-UHFFFAOYSA-N
|
[N][=C][Branch1][#Branch1][C][N][C][C][Ring1][Ring1][N][C][C][#C]
|
N=C(CN1CC1)NCC#C
|
C1CN1
|
C7H11N3
|
AAAAAAAAAABABAEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAACAAAQAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACECAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAQAAAAAAAQAAAAAgAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAABAAAAAAAAAAAA==
| 10
| 21
| 10
| 21
| 1
| 0
| 137.100006
| -0.49793
| 38.889999
| 0.238148
| 2
| 2
| 3
| 0.571429
| 6
| 0.006146
| 164.180252
| 0.000659
| 107.144096
| 0.002562
| 3.319767
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H10N2S/c1-2-3-6-4-5-8-7(10)9-6/h2-4H,5H2,1H3,(H2,8,9,10)
|
BEOQESNYQWRZLB-UHFFFAOYSA-N
|
[C][C][=C][C][=C][C][N][C][=Branch1][C][=S][N][Ring1][#Branch1]
|
CC=CC1=CCNC(=S)N1
|
S=C1NC=CCN1
|
C7H10N2S
|
AAAAAAAAAIAAAAAAAgAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAIEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAEgAAAAAAAAQAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAACAAAAAAAAAQIAAABAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 20
| 10
| 20
| 1
| 0
| 154.059998
| 0.9241
| 24.059999
| 0.549246
| 1
| 2
| 1
| 0.285714
| 7
| 0.44354
| 203.651642
| 0.000875
| 129.594971
| 0.00286
| 4.069834
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/H2IP/c1-2/h2H2
|
QAXHWUAAPKHMGA-UHFFFAOYSA-N
|
[P][I]
|
PI
|
H2IP
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 2
| 4
| 1
| 3
| 0
| 0
| 159.889999
| 1.2115
| 0
| 0.368614
| 0
| 0
| 0
| 0
| 0
| 0.003121
| 2
| 0.00042
| 10.258566
| 0.000598
| 5.785225
|
iodophosphane
|
iodophosphane
|
NIST_Full
| 0train
|
|||||
InChI=1S/C4H6O/c1-3-4-5-2/h2-3H,1,4H2
|
ULEZAKABKVISPU-UHFFFAOYSA-N
|
[CH1-1][=O+1][C][C][=C]
|
[CH-]=[O+]CC=C
|
C4H6O
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAEAAAAAAAAQAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 5
| 11
| 4
| 10
| 0
| 0
| 70.040001
| 0.4476
| 11.3
| 0.193276
| 0
| 0
| 2
| 0.25
| 3
| 0.00325
| 32.912609
| 0.0005
| 44.849625
| 0.001089
| 6.411329
|
RAD-6
| 0train
|
|||||||
InChI=1S/C6H10N2O2/c1-2-3-6(9)5-4-10-8-7-5/h4,6,9H,2-3H2,1H3
|
HUTZRHVJSJFHIH-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][C][O][C][=C][O][N][=N][Ring1][Branch1]
|
CCCC(O)C1=CON=N1
|
c1conn1
|
C6H10N2O2
|
AgAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAgAAAAAEAAAQAKAAAAAAAAAAAAECQEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAABAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgAAACAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 20
| 10
| 20
| 1
| 1
| 142.070007
| 0.9031
| 59.150002
| 0.680792
| 4
| 1
| 3
| 0.666667
| 8
| 0.333253
| 173.883316
| 0.000834
| 105.594978
| 0.002722
| 3.93044
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H11N3S/c1-4-6(8-2)10-5(3-7)9-4/h8H,3,7H2,1-2H3
|
JOYRSOZXMXKKNN-UHFFFAOYSA-N
|
[C][N][C][=C][Branch1][C][C][N][=C][Branch1][Ring1][C][N][S][Ring1][Branch2]
|
CNC1=C(C)N=C(CN)S1
|
c1cscn1
|
C6H11N3S
|
AAAAAAAABAAgAAERAAAAAAAAAAAEAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAgAAIAAAAAAAAAAAAQAIAAAAAAAAAAAAAAIAAAAAAAAAAAAAgAAAABAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAEAAAQAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 21
| 10
| 21
| 1
| 1
| 157.070007
| 0.95192
| 50.939999
| 0.671752
| 4
| 2
| 2
| 0.5
| 8
| 0.005052
| 218.767548
| 0.000658
| 145.219284
| 0.002685
| 2.936136
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H7NO/c1-3-6-5-9-8-7(6)4-2/h2-3H,5H2,1H3
|
XDRWXWGNEVWTOI-UHFFFAOYSA-N
|
[C][C][=C][C][O][N][=C][Ring1][Branch1][C][#C]
|
CC=C1CON=C1C#C
|
C=C1C=NOC1
|
C7H7NO
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAEAAgAACAAAAAAAAAAAAAAAAAAAAAQAAAAAQAAAAIAAAAAAgEABABAAAAAAAAABAAAAgAAAAAAAAAAEAAAAAAAAAAACEAAAAAAAEAAAAAAAAAAAAACAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAECAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAA==
| 9
| 16
| 9
| 16
| 1
| 0
| 121.050003
| 0.9521
| 21.59
| 0.437133
| 2
| 0
| 0
| 0.285714
| 8
| 0.00398
| 207.446259
| 0.000631
| 113.706009
| 0.002344
| 4.597184
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)
|
UCQFCFPECQILOL-UHFFFAOYSA-N
|
[C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C]
|
CCOP(=O)(O)OCC
|
C4H11O4P
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAACAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAEAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 9
| 20
| 8
| 19
| 0
| 0
| 154.039993
| 1.1598
| 55.759998
| 0.617025
| 3
| 1
| 4
| 1
| 5
| 0.004576
| 103.135262
| 0.000722
| 66.425049
| 0.001779
| 2.592987
|
598-02-7;53397-17-4;51501-07-6
|
diethoxy-dihydroxyphosphanium;diethyl hydrogen phosphate;diethoxy-dihydroxy-phosphonium;diethoxy-dihydroxyphosphonium;diethoxy-dihydroxy-phosphanium;598-02-7;53397-17-4;51501-07-6;AI3-17002;BRN 1704113;Diethyl acid phosphate;Diethyl phosphate;EINECS 209-912-5;Ethyl phosphate, (ETO)2(HO)PO;Ethyl phosphate, di-;NSC 97178;O,O-Diethyl hydrogen phosphate;c0087;NSC97178;NSC289195;NSC289395;C06608;<I>O</I>,<I>O</I>-diethylphosphoric acid;DPF;phosphoric acid, diethyl ester;O,O-Diethyl phosphate;DIETHYLPHOSPHATE;Diethylphosphoric acid;O,O-diethylphosphoric acid;diethyl hydrogen phosphate;diethyl phosphoric acid;phosphoric acid, diethyl ester
|
diethoxy-dihydroxyphosphanium;diethyl hydrogen phosphate
|
NIST_Full
| 0train
|
||||
InChI=1S/C5H6O4S/c1-3-5-4(2-8-5)9-10(3,6)7/h4-5H,1-2H2
|
RBRFMHPRUFGKOM-UHFFFAOYSA-N
|
[C][=C][C][O][C][C][Ring1][Ring2][O][S][Ring1][#Branch1][=Branch1][C][=O][=O]
|
C=C1C2OCC2OS1(=O)=O
|
C=C1C2OCC2OS1(=O)=O
|
C5H6O4S
|
AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAEAAAAAAAAAAAAAAAAAAAAAAAJAAAABEAAAACAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAACAAAAAAAAAAAAAAAAAAAAA==
| 10
| 16
| 11
| 17
| 2
| 0
| 162
| -0.3725
| 52.599998
| 0.4558
| 4
| 0
| 0
| 0.6
| 8
| 0.455
| 278.023071
| 0.000849
| 171.56842
| 0.002663
| 4.958453
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H8N2O2/c9-2-5-3-1-4(3)6(10)8-7-5/h3-4,9H,1-2H2,(H,8,10)
|
ZKFGUWDIFKIRQS-UHFFFAOYSA-N
|
[O][C][C][=N][N][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][Ring1][Ring1]
|
OCC1=NNC(=O)C2CC12
|
O=C1NN=CC2CC12
|
C6H8N2O2
|
AAAAAAAAAAAAAEEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAIAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAIAAAAAAIAAAAAgAAAAAAAAAIAAIEAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAQABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQ==
| 10
| 18
| 11
| 19
| 2
| 0
| 140.059998
| -0.8994
| 61.689999
| 0.495535
| 3
| 2
| 1
| 0.666667
| 7
| 0.498017
| 221.787704
| 0.000894
| 141.104752
| 0.002923
| 4.254779
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H3NO2/c1-2-5-4(7)3-6-8-5/h1,3,7H
|
ARKHUBBYQZKUDB-UHFFFAOYSA-N
|
[O][C][=C][Branch1][=Branch1][O][N][=C][Ring1][Branch1][C][#C]
|
OC1=C(ON=C1)C#C
|
c1cnoc1
|
C5H3NO2
|
AAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAEAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAAAAAAAAEABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAIAACAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAEAACEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 8
| 11
| 8
| 11
| 1
| 1
| 109.019997
| 0.3615
| 46.259998
| 0.489105
| 3
| 1
| 0
| 0
| 6
| 0.004773
| 220.577698
| 0.000638
| 99.026306
| 0.001977
| 4.085719
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C10H16/c1-4-8(2)7-9(3)10-5-6-10/h7,10H,2,4-6H2,1,3H3
|
BNQCLBLEPRBXKD-UHFFFAOYSA-N
|
[C][C][C][=Branch1][C][=C][C][=C][Branch1][C][C][C][C][C][Ring1][Ring1]
|
CCC(=C)C=C(C)C1CC1
|
C1CC1
|
C10H16
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAIAAAAAAAAAAAQAAEAAAAAAAEAAAAAAAEoAABAAAgAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAABAAAAACAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 26
| 10
| 26
| 1
| 0
| 136.130005
| 3.3089
| 0
| 0.522048
| 0
| 0
| 3
| 0.6
| 5
| 0.011768
| 158.877121
| 0.000646
| 57.339851
| 0.002507
| 3.227065
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H10N2O/c1-3-7(10-2)4-5(7)6(8)9/h1,5H,4H2,2H3,(H3,8,9)
|
CNKRDJFXONMZTR-UHFFFAOYSA-N
|
[C][O][C][Branch1][#Branch2][C][C][Ring1][Ring1][C][Branch1][C][N][=N][C][#C]
|
COC1(CC1C(N)=N)C#C
|
C1CC1
|
C7H10N2O
|
AAAAAAAAAAAAAAAAAAAAAQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAhACAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAgCEAAAAAAAUAAAAAAAAgAAAAAEgAAAAAAAQAAAAAAAIAIACAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 20
| 10
| 20
| 1
| 0
| 138.080002
| -0.03933
| 59.099998
| 0.319367
| 2
| 2
| 2
| 0.571429
| 8
| 0.005903
| 206.141876
| 0.000711
| 105.967415
| 0.002673
| 4.928659
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H21N5/c1-9-6-15-11(10-3-5-14-10)2-4-12-7-13-8-16-9/h7-11,14-15H,2-6H2,1H3,(H,12,13,16)
|
POFXIIDAPRZBFK-UHFFFAOYSA-N
|
[C][C][C][N][C][Branch1][#Branch2][C][C][N][=C][N][C][=N][Ring1][O][C][C][C][N][Ring1][Ring2]
|
CC1CNC(CCN=CNC=N1)C1CCN1
|
C1=NCCNC(C2CCN2)CCN=CN1
|
C11H21N5
|
AAQAAAAAAAAAAAAAAAACAAAAAAAAAAAAAQAAAARAAAAAACAAAAACAhAAAAAAAAAEAAAAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAgACAAAIgAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAAACAAIAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAIAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAgAAAAAAAAAAQAAAAAAAAAAAAAAAAg==
| 16
| 37
| 17
| 38
| 2
| 0
| 223.179993
| -0.2551
| 60.810001
| 0.574075
| 5
| 3
| 1
| 0.818182
| 9
| 0.309974
| 259.100525
| 0.001137
| 214.327286
| 0.006338
| 5.376397
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H11NO/c1-3-6-5(2)7(9)4-8-6/h4,8-9H,3H2,1-2H3
|
IHEHUMXCAMKUTA-UHFFFAOYSA-N
|
[C][C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][N][Ring1][#Branch1]
|
CCC1=C(C)C(O)=CN1
|
c1cc[nH]c1
|
C7H11NO
|
AAAAAAAAAAAAAAEEAAAAAAAAAAAAAEAAAAAAAIAAABAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAAAAAAAAAAAAAEAAAAAAAAAhCAAAAAAAAAAAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 9
| 20
| 9
| 20
| 1
| 1
| 125.080002
| 1.59112
| 36.02
| 0.587098
| 1
| 2
| 1
| 0.428571
| 6
| 0.005902
| 202.681107
| 0.000644
| 102.797485
| 0.002282
| 3.106007
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H9NO2/c1-5(4-8)6-7-2-3-9-6/h4,7H,2-3H2,1H3
|
WYLHRMHRDGIRIE-UHFFFAOYSA-N
|
[C][C][Branch1][Ring1][C][=O][=C][N][C][C][O][Ring1][Branch1]
|
CC(C=O)=C1NCCO1
|
C=C1NCCO1
|
C6H9NO2
|
AAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAAAAAAAAAAAAAAAgAAAAAAIAAAAAAAAAAAAAAAAgEAAAAAAAAAAAAAAABAEAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAQAAIAAAAAAgAAAAAAAAQAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAEAAAAAAAIAAAAAQAAAAAAAAAAAAAAAA==
| 9
| 18
| 9
| 18
| 1
| 0
| 127.059998
| 0.0366
| 38.330002
| 0.398875
| 3
| 1
| 1
| 0.5
| 8
| 0.004192
| 143.136856
| 0.000649
| 123.137337
| 0.002409
| 3.888776
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H7N5O4/c1-13-5-4(10-2-3(14)7(13)15)6(12-11-5)17-8(9)16/h2H,1H3,(H2,9,16)(H,11,12)
|
NSEAPEQPTJKYMD-UHFFFAOYSA-N
|
[C][N][C][=C][Branch1][O][N][=C][C][=Branch1][C][=O][C][Ring1][Branch2][=O][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][=N][N][Ring1][#C]
|
CN1C2=C(N=CC(=O)C1=O)C(OC(N)=O)=NN2
|
O=c1cnc2cn[nH]c2[nH]c1=O
|
C8H7N5O4
|
AAAAAAAAAAAABAAAAAAAAAAQAAQAAACAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAQAEAAAAABAAAAAAAAAAAAAABAAAQACAAAAQAAAAAAAQAAAAAIgAAAAAAAAQAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAQAAAACAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAACAAACAAAAAAgAAAAAAAAAAAAAIAAAAAAAAAAAQAgEAAAAAAAAAAAAAAAAAAAAAAgAAAAIgAAAAAQAAAAAAABAAAAAAAA==
| 17
| 24
| 18
| 25
| 2
| 2
| 237.050003
| -1.5257
| 132.960007
| 0.578045
| 7
| 2
| 1
| 0.125
| 15
| 0.016115
| 715.907837
| 0.001148
| 301.986298
| 0.006896
| 3.431144
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H13NO/c1-2-10-8-3-5(1)9-7-4-6(7)8/h5-9H,1-4H2
|
DBGJNAXNUMDREP-UHFFFAOYSA-N
|
[C][C][N][C][C][C][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch2][Ring1][=Branch2]
|
C1C2NC3CCOC(C3)C12
|
C1CC2CC(O1)C1CC1N2
|
C8H13NO
|
AAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAABCAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAEAAAAAAIAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAIABAgAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAA==
| 10
| 23
| 12
| 25
| 3
| 0
| 139.100006
| 0.5257
| 21.26
| 0.528184
| 2
| 1
| 0
| 1
| 6
| 0.021877
| 159.336578
| 0.000802
| 125.741852
| 0.002999
| 5.365717
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H10N2O2/c1-2-5-6(9)3-10-8(5)4-7/h2,4-7,9H,1,3H2
|
MZMLUNXTIZCMQN-UHFFFAOYSA-N
|
[O][C][C][O][N][Branch1][Ring1][C][=N][C][Ring1][#Branch1][C][=C]
|
OC1CON(C=N)C1C=C
|
C1CNOC1
|
C6H10N2O2
|
AAAAAAEAAAAAAAAAAAAAAAAAAAAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAACAAAAAAAEAAABQACAAAAAAAAAAAAACAIAAAAAAAAIAAAAAgAAAAECAEAAAAAAAAABAAAgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAIAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAACAAAAAAAAAAAAAAAAAAAAA==
| 10
| 20
| 10
| 20
| 1
| 0
| 142.070007
| -0.24383
| 56.549999
| 0.317525
| 3
| 2
| 2
| 0.5
| 8
| 0.004609
| 148.683243
| 0.000643
| 148.014893
| 0.002664
| 5.454576
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H12O2/c1-4-5-7(9)8(10)6(2)3/h1,6-7,9H,5H2,2-3H3
|
BSDXJDFSRDCEDA-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][#C]
|
CC(C)C(=O)C(O)CC#C
|
C8H12O2
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAQAAAAQAAAABAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAIAEAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 22
| 9
| 21
| 0
| 0
| 140.080002
| 0.5957
| 37.299999
| 0.582596
| 2
| 1
| 3
| 0.625
| 6
| 0.005404
| 153.130753
| 0.000622
| 84.604515
| 0.002353
| 3.63815
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C6H9NO2/c1-2-3-4-5(9-4)6(7)8/h2-5H,1H3,(H2,7,8)
|
BUQJFEDBBRDEGN-UHFFFAOYSA-N
|
[C][C][=C][C][O][C][Ring1][Ring1][C][Branch1][C][N][=O]
|
CC=CC1OC1C(N)=O
|
C1CO1
|
C6H9NO2
|
AAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEQAABAAAAAAAAAAAAAAAAAAIAAAAAAEAAAEAAAAAAAAAAAAAAAAQAAAAAAAAgBAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAgAAAAAAAAABAAAAAAAAAA==
| 9
| 18
| 9
| 18
| 1
| 0
| 127.059998
| -0.1848
| 55.619999
| 0.412784
| 2
| 1
| 2
| 0.5
| 6
| 0.005336
| 153.136856
| 0.000649
| 121.513031
| 0.002378
| 4.134448
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H11N3/c1-10-6(5-8)3-2-4-7(10)9/h6,9H,2-4H2,1H3
|
AEDZMKZSABJARB-UHFFFAOYSA-N
|
[C][N][C][Branch1][Branch2][C][C][C][C][Ring1][=Branch1][=N][C][#N]
|
CN1C(CCCC1=N)C#N
|
N=C1CCCCN1
|
C7H11N3
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAADAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAACAAAAAABAEAAAAAAAECAAAAAAEAAAAAAAAgQAAAAAgAAAAAAAAAAAAACAAAAAAAAAIAAAAAAAAAAAAAAAAAAIAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 21
| 10
| 21
| 1
| 0
| 137.100006
| 0.97155
| 50.880001
| 0.540531
| 2
| 1
| 0
| 0.714286
| 7
| 0.497739
| 179.780472
| 0.000828
| 121.408752
| 0.002692
| 3.893885
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H9N3S/c1-8(2)5(9-3)7-4-6/h1-3H3
|
WFUOPVPMCDGIRK-UHFFFAOYSA-N
|
[C][S][C][=Branch1][Ring2][=N][C][#N][N][Branch1][C][C][C]
|
CSC(=NC#N)N(C)C
|
C5H9N3S
|
AAAAAAAAEAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAQAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAIIAAAAAAAABAAIAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAgAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAgAAAAAAAAAIAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAA==
| 9
| 18
| 8
| 17
| 0
| 0
| 143.050003
| 0.74808
| 39.389999
| 0.285183
| 3
| 0
| 0
| 0.6
| 7
| 0.266171
| 144.772324
| 0.000814
| 113.408752
| 0.00237
| 3.796765
|
51108-31-7
|
N'-cyano-N,N-dimethyl-1-methylsulfanylmethanimidamide;N'-cyano-N,N-dimethyl-1-methylsulfanyl-formamidine;N'-cyano-N,N-dimethyl-1-(methylthio)formamidine;N'-cyano-N,N-dimethyl-1-methylsulfanyl-methanimidamide;51108-31-7;NSC149629;Isothiourea, N-cyano-N',N',S-trimethyl-
|
N'-cyano-N,N-dimethyl-1-methylsulfanylmethanimidamide
|
NIST_Full
| 0train
|
||||
InChI=1S/C7H12N2O/c1-4-7(2)5-10-6(8-3)9-7/h4H,1,5H2,2-3H3,(H,8,9)
|
JRWLWSYHTGCMDJ-UHFFFAOYSA-N
|
[C][N][=C][N][C][Branch1][C][C][Branch1][Branch1][C][O][Ring1][=Branch1][C][=C]
|
CN=C1NC(C)(CO1)C=C
|
N=C1NCCO1
|
C7H12N2O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAACAAAAAIAAAAAAAAAAAABAAAAAAgAAAAAAAAAAAAAAAEAAQBAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAQAEAAgAAAAAAAAAIAAAAAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAQAAAAAABAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAIAAIAAACAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 22
| 10
| 22
| 1
| 0
| 140.089996
| 0.5367
| 33.619999
| 0.539109
| 2
| 1
| 1
| 0.571429
| 9
| 0.004652
| 176.444916
| 0.000862
| 139.425049
| 0.002821
| 5.116716
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H7N3OS/c1-8-2-4(9)6-3-7-5(8)10/h3H,2H2,1H3,(H,6,7,9,10)
|
SIKDAACTTQKOBU-UHFFFAOYSA-N
|
[C][N][C][C][=Branch1][C][=O][N][=C][N][C][Ring1][Branch2][=S]
|
CN1CC(=O)N=CNC1=S
|
O=C1CNC(=S)NC=N1
|
C5H7N3OS
|
AAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAABAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAEAAAAAAAAAAAAgAAAAAAAAQAAAACAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAABAAAAAAAAAACAAACAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAIRAAAAAIAAAAAAAAAAA==
| 10
| 17
| 10
| 17
| 1
| 0
| 157.029999
| -0.6388
| 44.700001
| 0.475054
| 2
| 1
| 0
| 0.4
| 8
| 0.005115
| 210.938599
| 0.000797
| 169.376175
| 0.002787
| 3.805372
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H7N3O2/c1-3-4(2-9)7-5(6-3)8-10/h9-10H,1-2H2,(H,6,8)
|
ZUXPZLCSIGHUPZ-UHFFFAOYSA-N
|
[O][C][C][=N][C][Branch1][=Branch1][N][C][Ring1][Branch1][=C][=N][O]
|
OCC1=NC(NC1=C)=NO
|
C=C1C=NC(=N)N1
|
C5H7N3O2
|
AAAAAAgAAAAAAAEAAAAACAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAIBAAAAAAAAAAAIAAAAAgAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAgAAQAAQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAA==
| 10
| 17
| 10
| 17
| 1
| 0
| 141.050003
| -0.7182
| 77.209999
| 0.332944
| 3
| 3
| 1
| 0.2
| 8
| 0.005001
| 214.17807
| 0.000728
| 148.52655
| 0.002786
| 4.51291
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H13NO/c1-6-3-7(2)4-8(6,5-10)9-7/h9-10H,1,3-5H2,2H3
|
IKGJFYVRBPWGOF-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][Ring1][C][O][Branch1][Ring2][N][Ring1][=Branch1][C][=Branch1][C][=C][C][Ring1][=Branch2]
|
CC12CC(CO)(N1)C(=C)C2
|
C=C1CC2CC1N2
|
C8H13NO
|
AAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAEgAAAAAFAAQAAAAAAAAAAAAAAAAAAAAAAAAABAAAgAAAAAAAAABAABAAAAAgAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAIAAAAAAA==
| 10
| 23
| 11
| 24
| 3
| 0
| 139.100006
| 0.4294
| 32.259998
| 0.516242
| 2
| 2
| 1
| 0.75
| 7
| 0.016306
| 191.434265
| 0.000684
| 115.457634
| 0.002771
| 5.66811
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H9NO2/c1-7-2-4(7)6(10)8-5(9)3-7/h4H,2-3H2,1H3,(H,8,9,10)
|
CEDZGBFLMZYXKO-UHFFFAOYSA-N
|
[C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][=Branch2]
|
CC12CC1C(=O)NC(=O)C2
|
O=C1CC2CC2C(=O)N1
|
C7H9NO2
|
AAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAAAAACAAAACAAAAAAAACAAAAAAAAAEAAEAAAAAAAAAAAAAgABAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAA==
| 10
| 19
| 11
| 20
| 2
| 0
| 139.059998
| 0.0591
| 46.169998
| 0.482184
| 2
| 1
| 0
| 0.714286
| 8
| 0.013288
| 233.760605
| 0.000844
| 132.722305
| 0.00281
| 3.968663
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H14N2O/c1-3-6(5-9-10)7(8)4-2/h5,10H,3-4,8H2,1-2H3
|
IUKVAWGVUSOXLC-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][N][=C][Branch1][Ring1][C][C][C][=N][O]
|
CCC(N)=C(CC)C=NO
|
C7H14N2O
|
AAAAAAAAAEAAAAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAACAAAAAAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAQAAAAAACAAAAAAAAAAAAAAAAAAIgEAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 24
| 9
| 23
| 0
| 0
| 142.110001
| 1.4792
| 58.610001
| 0.355982
| 3
| 2
| 3
| 0.571429
| 7
| 0.004442
| 149.685089
| 0.000659
| 99.594978
| 0.002555
| 3.859462
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C8H12O2/c1-2-4-8(10)5-3-7(9)6-8/h2,10H,1,3-6H2
|
GXDGJNVQXAUSOP-UHFFFAOYSA-N
|
[O][C][Branch1][Ring2][C][C][=C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2]
|
OC1(CC=C)CCC(=O)C1
|
O=C1CCCC1
|
C8H12O2
|
AAAAAAAAAAAIAAEAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAIAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAABAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAIAAQAAAAAAAACAAAAAAAAAAAAAAAAAAQCAAAAAAAAAAAAAAAAQAAAAAABAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 22
| 10
| 22
| 1
| 0
| 140.080002
| 1.0466
| 37.299999
| 0.581881
| 2
| 1
| 2
| 0.625
| 7
| 0.565795
| 162.640533
| 0.000798
| 102.509773
| 0.00267
| 3.723875
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H16O/c1-4-9(5-2)7-10-6-8(9)3/h4,8H,1,5-7H2,2-3H3
|
OPDMQRQCZQCAHM-UHFFFAOYSA-N
|
[C][C][C][Branch1][Branch2][C][O][C][C][Ring1][Branch1][C][C][=C]
|
CCC1(COCC1C)C=C
|
C1CCOC1
|
C9H16O
|
AAAAAAAAAAAAAAEAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAACAAAAAAgQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAQAAAAAAEAAAAAAAAQAAA==
| 10
| 26
| 10
| 26
| 1
| 0
| 140.119995
| 2.2351
| 9.23
| 0.53437
| 1
| 0
| 2
| 0.777778
| 6
| 0.346169
| 130.689957
| 0.000822
| 81.264664
| 0.002654
| 4.651868
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3
|
PQXKWPLDPFFDJP-UHFFFAOYSA-N
|
[C][C][O][C][Ring1][Ring1][C]
|
CC1OC1C
|
C1CO1
|
C4H8O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAA==
| 5
| 13
| 5
| 13
| 1
| 0
| 72.059998
| 0.7936
| 12.53
| 0.385361
| 1
| 0
| 0
| 1
|
##TITLE=2,3-Epoxybutane
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-2959
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=3266-23-7
##$NIST MASS SPEC NO=231153
##MOLFORM=C4 H8 O
##MW=72
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=12
##LASTX=73
##FIRSTY=10
##MAXX=73
##MINX=12
##MAXY=9999
##MINY=10
##NPOINTS=40
##PEAK TABLE=(XY..XY)
12,10 13,30 14,149 15,729
16,50 17,60 18,239 19,159
25,50 26,979 27,2569 28,1759
29,1889 30,30 31,90 32,10
36,10 37,40 38,60 39,329
40,30 41,709 42,199 43,9999
44,7349 45,4619 46,119 47,10
49,30 50,70 51,50 52,20
53,99 54,70 55,70 56,50
57,219 71,70 72,559 73,20
##END=
| 3
| 0.279691
| 36.912609
| 0.000646
| 30.679701
| 0.000964
| 2.917851
|
3266-23-7
|
2,3-Dimethyloxirane;3266-23-7;2,3-BUTYLENE OXIDE;2,3-Dimethyloxirane;2,3-Epoxybutane;2-Butene expoxide;2-Butene oxide;Butane, 2,3-epoxy-;CCRIS 6033;EINECS 221-877-8;Oxirane, 2,3-dimethyl-;beta-Butylene oxide;beta-Oxybutene;Oxirane, 2,3-dimethyl-, trans-;Butane, 2,3-epoxy, trans-;41034_FLUKA;Oxirane, 2,3-dimethyl-, cis-
|
2,3-Dimethyloxirane
|
NIST_Full
| 0train
|
||
InChI=1S/C12H18N2O2S/c1-9-8-14-11(13)6-7-17(15,16)12(9)10-4-2-3-5-10/h4,6-7,9,12H,2-3,5,8H2,1H3,(H2,13,14)
|
LLAQHLOLYVHTKH-UHFFFAOYSA-N
|
[C][C][C][N][C][=Branch1][C][=N][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][O][C][=C][C][C][C][Ring1][Branch1]
|
CC1CNC(=N)C=CS(=O)(=O)C1C1=CCCC1
|
N=C1C=CS(=O)(=O)C(C2=CCCC2)CCN1
|
C12H18N2O2S
|
IAAAAAACAAIAAAAAAAAAAAAAAIAAAAAAAIAAAIAAAAAAQAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAGAAAAAAAAAAAAAIAAAAAAAAAACAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgQAAAAAgAAAAAAAIQAAAAIAAAAAAAAACAEAAAAAAAAAAAAACAAAAAAAAAAABCAAAAAAAAAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAQAAAAAIAAAAAAAAAAAAAgEAgAAAAAAAAAAAABAAAAAAAEACAAgAA==
| 17
| 35
| 18
| 36
| 2
| 0
| 254.110001
| 1.61037
| 70.019997
| 0.698402
| 3
| 2
| 1
| 0.583333
| 13
| 0.269987
| 476.7341
| 0.001196
| 198.57518
| 0.006626
| 4.973857
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H13N3/c1-4-5-7(8)10(3)6-9-2/h4-6,8H,1-3H3
|
QGDWCUCZEJZBMG-UHFFFAOYSA-N
|
[C][C][=C][C][=Branch1][C][=N][N][Branch1][C][C][C][=N][C]
|
CC=CC(=N)N(C)C=NC
|
C7H13N3
|
AAAAgAAAAAAAAAAAAQAAAAAAAAAAAAAAAIABAAAAgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAEAAAAAACAgAAAAAAgAAAAAAAAAAAAAAAAAAAAgAAAAAAAQAAAAAAAAgAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAIAAA==
| 10
| 23
| 9
| 22
| 0
| 0
| 139.110001
| 1.12967
| 39.450001
| 0.451804
| 2
| 1
| 2
| 0.428571
| 8
| 0.004305
| 158.234161
| 0.000622
| 108.392464
| 0.002557
| 4.386148
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C13H23NO2/c1-8(14)9-4-5-13(16)7-11(15)10(9)6-12(13,2)3/h4-5,8-11,15-16H,6-7,14H2,1-3H3
|
MLFSEDCKUMYSNP-UHFFFAOYSA-N
|
[C][C][Branch1][C][N][C][C][=C][C][Branch1][C][O][C][C][Branch1][C][O][C][Ring1][=Branch2][C][C][Ring1][Branch2][Branch1][C][C][C]
|
CC(N)C1C=CC2(O)CC(O)C1CC2(C)C
|
C1=CC2CCC(C1)CC2
|
C13H23NO2
|
AgAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABAAAAAAAAAgAAAgAAAAAEAAAAgAAAMAIQAAAAAAEIAAAAAAAAAAEAAAAQAAAAAAAAAAAgAAAAAEgAACAAAAAAAAAACBAAIAAAAAAAAAAAAAAIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAACAAAAAAABAAAAAAAAAAgAAAAAIAAAAAAAAAAAAAAAAAQAAAA==
| 16
| 39
| 17
| 40
| 3
| 0
| 225.169998
| 1.0478
| 66.480003
| 0.584309
| 3
| 3
| 1
| 0.846154
| 9
| 1.404683
| 311.054443
| 0.001061
| 153.852875
| 0.005685
| 5.739065
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H7N3O2/c1-4-5(9)7-6-3-8(4)10-2/h3H,1H2,2H3,(H,7,9)
|
KRYAPOCMLKWRMF-UHFFFAOYSA-N
|
[C][O][N][C][=N][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C]
|
CON1C=NNC(=O)C1=C
|
C=C1NC=NNC1=O
|
C5H7N3O2
|
AAAAAAgAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAEAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAIAAIACACAAAAAAAAAAAAAAAAAAAAwAIAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAIAAAAAAAAAAAAAgAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAgA==
| 10
| 17
| 10
| 17
| 1
| 0
| 141.050003
| -0.5634
| 53.93
| 0.497682
| 4
| 1
| 1
| 0.2
| 9
| 0.004593
| 208.938599
| 0.000714
| 174.436691
| 0.002799
| 4.264962
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H11NO3/c1-3-6(9)7(10)4-5(2)8/h3,5,8,10H,1,4H2,2H3
|
WDJJZJPRBWOMEV-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][C][N][Branch1][C][O][C][=Branch1][C][=O][C][=C]
|
CC(O)CN(O)C(=O)C=C
|
C6H11NO3
|
AgAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAgAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAgAAAACAAAAAAAAAAAQAAAAAAgAAAAAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 21
| 9
| 20
| 0
| 0
| 145.070007
| -0.229
| 60.77
| 0.327423
| 3
| 2
| 3
| 0.5
| 8
| 0.004159
| 132.95462
| 0.000589
| 134.351486
| 0.00253
| 3.733356
|
GDB10_2.2M_Full
| 0train
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.