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values | split
class label 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C14H27NO2/c1-4-14-6-8-15-7-5-9-17-12(10-11(14)2)13(14,3)16/h11-12,15-16H,4-10H2,1-3H3
|
QZHLWVILPWPKKJ-UHFFFAOYSA-N
|
[C][C][C][C][C][N][C][C][C][O][C][Branch1][=Branch1][C][C][Ring1][O][C][C][Ring1][=N][Branch1][C][C][O]
|
CCC12CCNCCCOC(CC1C)C2(C)O
|
C1CNCCC2CCC(C2)OC1
|
C14H27NO2
|
AAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAACAAAAAAAAAgAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAEAAAEAAAACAQAAAAAgQAAAAEgAAAQAAAAQAAAAABAQAAAAAAEAAAAAAAAAABAAQADAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAABAAAAAgAAAAAAAAAAAAAAAAEAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAQAAA==
| 17
| 44
| 18
| 45
| 2
| 0
| 241.199997
| 1.9422
| 41.490002
| 0.736998
| 3
| 2
| 1
| 1
| 9
| 1.688338
| 266.947815
| 0.001203
| 179.062149
| 0.006575
| 5.508867
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H8O3/c1-5-4-7(9)6(8)2-3-10-5/h2-3,7,9H,1,4H2
|
RYMKGWIQPNJEMJ-UHFFFAOYSA-N
|
[O][C][C][C][=Branch1][C][=C][O][C][=C][C][Ring1][Branch2][=O]
|
OC1CC(=C)OC=CC1=O
|
C=C1CCC(=O)C=CO1
|
C7H8O3
|
AAAAAAgAAAEAAAQAACgAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAABAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAACABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 18
| 10
| 18
| 1
| 0
| 140.050003
| 0.3641
| 46.529999
| 0.52821
| 3
| 1
| 0
| 0.285714
| 7
| 0.00692
| 193.027893
| 0.000726
| 126.699249
| 0.002692
| 4.530137
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H11NO/c1-7-4-3-5-8(2)9(7)6-10/h3-4,6,8H,1,5H2,2H3
|
LKPSWJZQCWOKHP-UHFFFAOYSA-N
|
[C][C][C][C][=C][C][=Branch1][C][=C][N][Ring1][#Branch1][C][=O]
|
CC1CC=CC(=C)N1C=O
|
C=C1C=CCCN1
|
C8H11NO
|
AAAACAgAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAABAAAAAAAAABAAAAABAAAAAAEAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAQAAgAAAABAgAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAAAAAAEIAAAAAA==
| 10
| 21
| 10
| 21
| 1
| 0
| 137.080002
| 1.3069
| 20.309999
| 0.498807
| 1
| 0
| 1
| 0.375
| 8
| 0.006414
| 183.696609
| 0.000737
| 111.571922
| 0.00266
| 4.413075
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H10N2O2/c1-10-6(7)8(4-9)5-2-3-5/h4-5,7H,2-3H2,1H3
|
NSOBOPAAFWXIEJ-UHFFFAOYSA-N
|
[C][O][C][=Branch1][C][=N][N][Branch1][Ring1][C][=O][C][C][C][Ring1][Ring1]
|
COC(=N)N(C=O)C1CC1
|
C1CC1
|
C6H10N2O2
|
AAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAADAAAAAAAAAAAAAAAAAAKACAAAAAgAAAAACAAAAAEAAAAAAAAAAAAAQAAgEAAAAAgAAAAAAIQAAAAAABQAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAAA==
| 10
| 20
| 10
| 20
| 1
| 0
| 142.070007
| 0.18837
| 53.389999
| 0.339662
| 3
| 1
| 2
| 0.666667
| 9
| 0.004455
| 153.826813
| 0.000649
| 133.444595
| 0.002492
| 3.58903
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H17NO/c1-6(2)7-5-10-8(7)4-9-3/h6-9H,4-5H2,1-3H3
|
LMUCLTFLPMFEGJ-UHFFFAOYSA-N
|
[C][N][C][C][O][C][C][Ring1][Ring2][C][Branch1][C][C][C]
|
CNCC1OCC1C(C)C
|
C1COC1
|
C8H17NO
|
AgAAAAAAAAAAAAMACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAIAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAEAAAAAAAAAAAAAAAAAABAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAgACAAAAAAAAA==
| 10
| 27
| 10
| 27
| 1
| 0
| 143.130005
| 0.8768
| 21.26
| 0.632869
| 2
| 1
| 3
| 1
| 7
| 0.005822
| 103.43071
| 0.000644
| 97.062149
| 0.002603
| 3.744684
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H10N2O2/c7-4-1-8-10-2-3-5(4)6(3)9/h1,3-6,9H,2,7H2
|
KCDKKWYHAUPNPY-UHFFFAOYSA-N
|
[N][C][C][=N][O][C][C][C][Branch1][C][O][C][Ring1][=Branch2][Ring1][Ring2]
|
NC1C=NOCC2C(O)C12
|
C1=NOCC2CC2C1
|
C6H10N2O2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAAAAAAQAAAAAABAAAAAEAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAABBAAAAAAAEABAAAAAAAAAAAAAAAAAAAAIAAAAgAAEAJAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAA==
| 10
| 20
| 11
| 21
| 2
| 0
| 142.070007
| -1.0634
| 67.839996
| 0.452568
| 4
| 2
| 0
| 0.833333
| 7
| 0.008984
| 171.130753
| 0.000628
| 145.634079
| 0.002777
| 5.458428
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C10H14/c1-2-10-6-5-7-8(10)3-4-9(7)10/h2,7-9H,1,3-6H2
|
MVEREWHGVQYKFY-UHFFFAOYSA-N
|
[C][=C][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Branch2][Ring1][Branch1]
|
C=CC12CCC3C1CCC23
|
C1CC2C3CCC2C13
|
C10H14
|
AAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAwAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAEAAEAAAAIAAAAACAAAAAAQAAAAQAAAAAAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 24
| 12
| 26
| 5
| 0
| 134.110001
| 2.6086
| 0
| 0.483472
| 0
| 0
| 1
| 0.8
| 6
| 0.209015
| 180.214996
| 0.000846
| 54.094738
| 0.002392
| 4.972998
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H7N3O2/c9-6-5-3-4-1-2-7(4)8(5)10/h3,9-10H,1-2H2
|
HWTJWJXPNWVASG-UHFFFAOYSA-N
|
[O][N][=C][C][=C][C][C][N][Ring1][Ring2][N][Ring1][#Branch1][O]
|
ON=C1C=C2CCN2N1O
|
N=c1cc2n([nH]1)CC2
|
C5H7N3O2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAIAAAAAEAAAAAAgAgAAAAECAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAAAAAAABAAQAAAAAAAAAAAAAABAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACACAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 17
| 11
| 18
| 2
| 1
| 141.050003
| -0.6271
| 62.68
| 0.286931
| 5
| 2
| 0
| 0.4
| 8
| 0.005632
| 322.124329
| 0.000707
| 167.486053
| 0.002775
| 4.429082
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H8N2O/c10-7-2-1-6-3-8-5-9(6)4-7/h3,5H,1-2,4H2
|
QJABUYIVBNGBRD-UHFFFAOYSA-N
|
[O][=C][C][C][C][=C][N][=C][N][Ring1][Branch1][C][Ring1][=Branch2]
|
O=C1CCC2=CN=CN2C1
|
O=C1CCc2cncn2C1
|
C7H8N2O
|
AQAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAECQAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAACAAEAACAAAAAAIAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAABACAAAAAAAAAAAAAAA==
| 10
| 18
| 11
| 19
| 2
| 1
| 136.059998
| 0.3984
| 34.889999
| 0.517051
| 3
| 0
| 0
| 0.428571
| 8
| 0.005422
| 264.324738
| 0.000691
| 144.578674
| 0.002852
| 3.273056
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H18N2O2/c1-11-3-2-7(8(12)5-11)4-9(14)10(15)13-6-11/h2-3,7-9,14H,4-6,12H2,1H3,(H,13,15)
|
VRZOVXFSXLKMKZ-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][C][N][C][Branch1][=C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][Ring1][N][C][=C][Ring1][=C]
|
CC12CC(N)C(CC(O)C(=O)NC1)C=C2
|
O=C1CCC2C=CC(CC2)CN1
|
C11H18N2O2
|
AAAAAAAAAAGAAAAAAAQEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAAAAAAAIAIAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAgBBAAAEgAACAAgAAQAAAAAAAAIAIAAAAAAAAAABAIABAAQAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAEAAAAEAgAAAAAAAAAAAAAAAAAQACAAAAAAAA==
| 15
| 33
| 16
| 34
| 3
| 0
| 210.139999
| -0.2231
| 75.349998
| 0.483683
| 3
| 3
| 0
| 0.727273
| 10
| 0.172286
| 313.709778
| 0.001097
| 176.725555
| 0.005439
| 6.118334
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C11H16N4O2/c1-9-3-11(6-16,15-10(9,2)4-12)7(17)8(13)14-5-9/h6-7,15,17H,3,5H2,1-2H3,(H2,13,14)
|
HXRCZKMJDIKKAZ-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][#Branch2][N][C][Ring1][Branch1][Branch1][C][C][C][#N][Branch1][Ring1][C][=O][C][Branch1][C][O][C][=Branch1][C][=N][N][C][Ring1][S]
|
CC12CC(NC1(C)C#N)(C=O)C(O)C(=N)NC2
|
N=C1CC2CC(CN1)CN2
|
C11H16N4O2
|
AAAAAAAAAAAAAAAAAAAAAAAAAIEAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAABCABAAAAAAAAAAAABAQAACAAAAABAAABABAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAQAAAAAEAAAAAAIAAAAAAQAAgAAAAAMgAAAAAAAAQAAAAAAAAAAAAEAAAAAAAAAAIABAAAAAAAAAAAAAAAABABACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAABAIAAABAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAACAAAAAAAAAAAAA==
| 17
| 33
| 18
| 34
| 2
| 0
| 236.130005
| -0.85265
| 109
| 0.44324
| 5
| 4
| 1
| 0.727273
| 10
| 0.650562
| 431.677582
| 0.0012
| 231.222534
| 0.006598
| 6.397802
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H11NO2/c1-3-9-6-4-10-7(6,2)5-8/h6H,3-4H2,1-2H3
|
JQZVVMGHRFXPLS-UHFFFAOYSA-N
|
[C][C][O][C][C][O][C][Ring1][Ring2][Branch1][C][C][C][#N]
|
CCOC1COC1(C)C#N
|
C1COC1
|
C7H11NO2
|
AAAAAAAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEABACAAAAAAAAAAAAAAABAAAAAgAAAAAAAAACAAAAAAEAAAAAAAAAAAAAAAAoAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAAABAAAAAAACAQAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAEAAAAAAAAAAA==
| 10
| 21
| 10
| 21
| 1
| 0
| 141.080002
| 0.70398
| 42.25
| 0.568212
| 3
| 0
| 2
| 0.857143
| 5
| 0.009721
| 163.479263
| 0.000651
| 134.00325
| 0.002714
| 4.410253
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H21N3O/c1-11(2)8-4-5-14-10(11)12(3)9(16-7-13)6-15(8)12/h7-10,13-14H,4-6H2,1-3H3
|
XHZJBMIUCFQBDB-UHFFFAOYSA-N
|
[C][C][C][Branch2][Ring1][Ring1][C][N][Ring1][Ring2][C][C][C][N][C][Ring1][=Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C][=N]
|
CC12C(CN1C1CCNC2C1(C)C)OC=N
|
C1CC2CC(N1)C1CCN21
|
C12H21N3O
|
AAAAAAAAAAIAAAAAABAAAAQAAAAAAAAAAgAhAAAAAAIAAAAAAAACEQAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAgAAAgAAAAAAAAAACAAAAAAAAAAADAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAMgAAAAAAAAQAQAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAICAAAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAQAAAAAEAAAA==
| 16
| 37
| 18
| 39
| 3
| 0
| 223.169998
| 0.82327
| 48.349998
| 0.538145
| 4
| 2
| 2
| 0.916667
| 9
| 1.58652
| 330.225555
| 0.001044
| 221.751862
| 0.005996
| 6.197225
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C11H16N2O4/c1-6-11-7(2-12-6)4-16-5-17-10(15)9(11)13-3-8(11)14/h6-7,9,12-13H,2-5H2,1H3
|
GFZVOCXVVNHLJZ-UHFFFAOYSA-N
|
[C][C][N][C][C][C][O][C][O][C][=Branch1][C][=O][C][N][C][C][=Branch1][C][=O][C][Ring1][S][Ring1][=N][Ring1][=Branch1]
|
CC1NCC2COCOC(=O)C3NCC(=O)C123
|
O=C1OCOCC2CNCC23C(=O)CNC13
|
C11H16N2O4
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAEAAAQAAABAIAQAAAAAAAAAAAAAAAAAABAEAAAAAAIAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAEAAoAAAAAAAAAAAAAgAAAKAEgAAAAAAAAQAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACAAAAAAIAAAABAgAAAAAAAAAAAAAAAAAAAIAAABAAAAAABAAAAAAAAAAAAAAAAAIAAAAAAEAAAAAAAAAEAAAAAAgAAAoAAAAAAAAACACAAAAAAAAAAAAAAAAAAAAA==
| 17
| 33
| 19
| 35
| 3
| 0
| 240.110001
| -1.3475
| 76.660004
| 0.509968
| 6
| 2
| 0
| 0.818182
| 11
| 1.32665
| 372.482941
| 0.001119
| 237.369415
| 0.006815
| 5.518775
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C10H15BrN4O2/c1-7(12)15(3-4-16)6-8-5-9(11)14(2)10(17)13-8/h5,12,16H,3-4,6H2,1-2H3
|
RMWYILOUOPKBNA-UHFFFAOYSA-N
|
[C][N][C][Branch1][C][Br][=C][C][Branch1][=N][C][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][=N][=N][C][Ring1][#C][=O]
|
CN1C(Br)=CC(CN(CCO)C(C)=N)=NC1=O
|
O=c1nccc[nH]1
|
C10H15BrN4O2
|
AAAAGAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAQCAAAACAAAAAAAABAAAAAAAACAAAAABAAAAAAAAAAAEAEAAAAAAAAAAIAAAAAAAAAAAAkCAAAAAASAAAAAAAAEAAAAAAIAAAAAEgAAAAAAAQAAAAACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAABAAAAAAAACAAAAAAAAAAACAAAAAAABAAAAAAAAAAAQAAAAAAAAAIAAAAAAAgAAAAoAAAAAAAAAAoAAAAAAAAAAAAAAAAA==
| 17
| 32
| 17
| 32
| 1
| 1
| 302.040009
| 0.33427
| 82.209999
| 0.477105
| 5
| 2
| 4
| 0.5
| 13
| 0.023675
| 471.863983
| 0.000986
| 256.83609
| 0.006787
| 3.368184
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H6N2O/c1-2-4-5(8)7-3-6-4/h3H,2H2,1H3
|
GBYHAGHJZGCUKZ-UHFFFAOYSA-N
|
[C][C][C][=N][C][=N][C][Ring1][Branch1][=O]
|
CCC1=NC=NC1=O
|
O=C1C=NC=N1
|
C5H6N2O
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAQAAABAAIAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAABAAAAAAAAAAAABAEAAAAAAAAgAAAAIBAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 8
| 14
| 8
| 14
| 1
| 0
| 110.050003
| 0.4059
| 41.790001
| 0.48152
| 2
| 0
| 1
| 0.4
| 7
| 0.00421
| 169.267487
| 0.000615
| 120.7649
| 0.001992
| 3.565487
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H8N2O/c1-4-5(2)7-6(3)10-9-8-7/h4H,1-2H2,3H3
|
AJHDARNLLGVCEY-UHFFFAOYSA-N
|
[C][C][=C][Branch1][=Branch1][N][=N][O][Ring1][Branch1][C][=Branch1][C][=C][C][=C]
|
CC1=C(N=NO1)C(=C)C=C
|
c1conn1
|
C7H8N2O
|
AAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAQAAAAAABAAAAAAIEAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAAEAAABCAAAAAAAAAAAAAAAAAIAAAIAIAAAAAAAAAAgAAAAAAACQAAAAAAAAAEAAAAAAAgAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 18
| 10
| 18
| 1
| 1
| 136.059998
| 1.57722
| 38.919998
| 0.579152
| 3
| 0
| 2
| 0.142857
| 7
| 0.005301
| 262.324738
| 0.000675
| 101.745346
| 0.002739
| 4.053444
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H6N2O2/c1-5-6(2-7,3-9)8(5)4-10/h3-5H,1H3
|
OMEMSUXAXTTWAH-UHFFFAOYSA-N
|
[C][C][N][Branch1][Ring1][C][=O][C][Ring1][Branch1][Branch1][Ring1][C][=O][C][#N]
|
CC1N(C=O)C1(C=O)C#N
|
C1CN1
|
C6H6N2O2
|
AAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAABAAgBABAAAAAABAAAAAAAABQAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAQABgAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAgAAAAAEBAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAA==
| 10
| 16
| 10
| 16
| 1
| 0
| 138.039993
| -0.69182
| 60.939999
| 0.374468
| 3
| 0
| 2
| 0.5
| 7
| 0.547889
| 220.277924
| 0.000862
| 152.954376
| 0.002741
| 5.115843
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H26/c1-9(11(3,4)5)10(2)12(6,7)8/h9-10H,1-8H3
|
NXZMBOYMQLHOPD-UHFFFAOYSA-N
|
[C][C][Branch1][=N][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
|
CC(C(C)C(C)(C)C)C(C)(C)C
|
C12H26
|
AgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAACAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 12
| 38
| 11
| 37
| 0
| 0
| 170.199997
| 4.3508
| 0
| 0.548567
| 0
| 0
| 1
| 1
| 5
| 0.322227
| 113.097748
| 0.000837
| 26.754887
| 0.002061
| 3.153549
|
2,2,3,4,5,5-hexamethylhexane;Hexane, 2,2,3,4,5,5-hexamethyl-, (meso)-
|
2,2,3,4,5,5-hexamethylhexane
|
NIST_Full
| 0train
|
|||||
InChI=1S/C9H14O/c1-3-5-9-8(2)6-4-7-10-9/h3,9H,1-2,4-7H2
|
BDQZBVTZSPERQF-UHFFFAOYSA-N
|
[C][=C][C][C][O][C][C][C][C][Ring1][=Branch1][=C]
|
C=CCC1OCCCC1=C
|
C=C1CCCOC1
|
C9H14O
|
AAAAAAgAAAAAAAEAAAAAAEAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAgAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAEEAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAkACAAAAAAAAABAABAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 24
| 10
| 24
| 1
| 0
| 138.100006
| 2.2977
| 9.23
| 0.531878
| 1
| 0
| 2
| 0.555556
| 6
| 0.007122
| 137.663696
| 0.000702
| 91.019547
| 0.002718
| 3.755004
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H19N3O2S/c1-6-2-8-10(6)11-7(5-17(12,15)16)3-13-4-9(11)14-8/h6-9,13-14H,2-5H2,1H3,(H2,12,15,16)
|
GKQPHYULQCRSSX-UHFFFAOYSA-N
|
[C][C][C][C][N][C][C][N][C][C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][O][=C][Ring1][S][Ring1][=C]
|
CC1CC2NC3CNCC(CS(N)(=O)=O)C3=C12
|
C1CC2=C3CCC3NC2CN1
|
C11H19N3O2S
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAEAAAAAAAAAAIAAAAAAAAAAAgAAAAAAABAAABAAAAAAAAAABAAAAAAAAAAAAAEAAAQAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAABAAgAAAAAAAAQAAAAAACAYAAAAAAAIAAAAAAIAAAAQADAAAAAAgAAAABAAAAAAAAAAAEQAABAAAAAAAAgAAAAAAAAAAACACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAA==
| 17
| 36
| 19
| 38
| 3
| 0
| 257.119995
| -0.8289
| 84.220001
| 0.563881
| 4
| 3
| 2
| 0.818182
| 12
| 1.616314
| 471.108215
| 0.001206
| 232.957626
| 0.006842
| 4.952072
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C11H9N3OS2/c1-5-3-4-7(16-5)9-13-8-10(14-9)12-6(2)17-11(8)15/h3-4H,1-2H3,(H,13,14)
|
XJINQUJNWQVATR-UHFFFAOYSA-N
|
[C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=N][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=Branch1][C][=O][S][C][Branch1][C][C][=N][Ring1][=Branch2]
|
CC1=CC=C(S1)C1=NC2=C(N1)C(=O)SC(C)=N2
|
O=c1scnc2nc(-c3cccs3)[nH]c12
|
C11H9N3OS2
|
AAAAAAAAAEAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAABAACCAAAAAAAggAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAACAEAAAAAAAAAAAAAAAggAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAEAAAAAAAAAgAAgAAAAAAAAAEAAAAAAAAAAQAAgAAAAAAAAACAAAAAAAEIABCAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAABAAAAAAAAA==
| 17
| 26
| 19
| 28
| 3
| 3
| 263.019989
| 2.72494
| 58.639999
| 0.734066
| 5
| 1
| 1
| 0.181818
| 12
| 0.186116
| 753.500977
| 0.001291
| 255.28981
| 0.007334
| 3.105012
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H9N3O2/c1-4-2-3-7-10-5(6)8(4)9/h3-4,6,9H,2H2,1H3
|
KPZAHUIWUQNTLP-UHFFFAOYSA-N
|
[C][C][C][C][=N][O][C][=Branch1][C][=N][N][Ring1][Branch2][O]
|
CC1CC=NOC(=N)N1O
|
N=C1NCCC=NO1
|
C5H9N3O2
|
AAAAAAAAAAAAAAAAAAAAAAAAAACAAAgAAAAgAAAEAAAAAAAEAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAACAAAIAAAAAAAABAAACAAAAAAAEAABAAAAAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAACAEAECAAAAAAAAAAAAAAAggAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAABAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 19
| 10
| 19
| 1
| 0
| 143.070007
| 0.40697
| 68.910004
| 0.515543
| 4
| 2
| 0
| 0.6
| 9
| 0.004396
| 168.276001
| 0.000654
| 171.776535
| 0.002689
| 4.94646
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H10O2/c1-3-5-7-10-8(9)6-4-2/h3-7H,1H2,2H3
|
FURVVHOSMCENJI-UHFFFAOYSA-N
|
[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C]
|
CC=CC(=O)OC=CC=C
|
C8H10O2
|
AAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAQABAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAQAAAAAAAAAAAAAAgAAAAAAAAAAAAAAACAAABAAAAADAAAAAAAAAAAAAAAABAIAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAgAAAAAIAAA==
| 10
| 20
| 9
| 19
| 0
| 0
| 138.070007
| 1.8054
| 26.299999
| 0.257106
| 2
| 0
| 3
| 0.125
| 7
| 0.005022
| 166.096405
| 0.00069
| 93.529327
| 0.002723
| 3.599592
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C7H6O3/c8-3-1-2-6-4-7(6)10-5-9/h3,5-7H,4H2
|
RKDAQOVPZCQSBL-UHFFFAOYSA-N
|
[O][=C][O][C][C][C][Ring1][Ring1][C][#C][C][=O]
|
O=COC1CC1C#CC=O
|
C1CC1
|
C7H6O3
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIBAAABADAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAEAAAAAAIEAAAAAAAAAAAAAQAAgAAAAAgAAAAAAAAAAAAAAAAIAEAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAIAAAAAAAg==
| 10
| 16
| 10
| 16
| 1
| 0
| 138.029999
| -0.2498
| 43.369999
| 0.390095
| 3
| 0
| 2
| 0.428571
| 8
| 0.005278
| 198.632095
| 0.000679
| 111.624062
| 0.002806
| 5.040192
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H12N2/c1-5-3-8(4-10-8)6(2)7(5)9/h7,10H,1-4,9H2
|
YJTNEOSZYGREOQ-UHFFFAOYSA-N
|
[N][C][C][=Branch1][C][=C][C][C][Branch1][Branch1][C][N][Ring1][Ring1][C][Ring1][Branch2][=C]
|
NC1C(=C)CC2(CN2)C1=C
|
C=C1CC(=C)C2(CN2)C1
|
C8H12N2
|
AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAEAAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAABAAAAAAAAAABAABAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAACAAAAgAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 22
| 11
| 23
| 2
| 0
| 136.100006
| 0.1718
| 47.959999
| 0.368223
| 2
| 2
| 0
| 0.5
| 5
| 0.53826
| 213.297485
| 0.00086
| 119.441345
| 0.002711
| 5.43318
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H14O2/c1-4-7-6(3)9-8(5-2)10-7/h4,6,8H,5H2,1-3H3
|
DEQVSCBXUYPVBZ-UHFFFAOYSA-N
|
[C][C][C][O][C][Branch1][C][C][C][Branch1][Ring2][O][Ring1][=Branch1][=C][C]
|
CCC1OC(C)C(O1)=CC
|
C=C1COCO1
|
C8H14O2
|
AAAAAAAAAAAAABEAAAAAAAAAEAAIAAAABAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAQAAAAAAAAAAAAAAAAAAAAAUAAABAAAAAAAAARAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAACAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAIAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAA==
| 10
| 24
| 10
| 24
| 1
| 0
| 142.100006
| 2.0616
| 18.459999
| 0.557591
| 2
| 0
| 1
| 0.75
| 6
| 0.006233
| 140.193024
| 0.000656
| 114.869179
| 0.002681
| 4.650227
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/Au.Nd
|
OPEASGVYIYKOHS-UHFFFAOYSA-N
|
[Au].[Nd]
|
[Au].[Nd]
|
AuNd
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 2
| 2
| 0
| 0
| 0
| 0
| 338.869995
| -0.0025
| 0
| 0.544381
| 0
| 0
| 0
| 0
| -1
| 0.306245
| 2
| 0.000594
| 0
| 0.000602
| 7.601245
|
NIST_Full
| 0train
|
|||||||
InChI=1S/C19H22ClFN2O/c1-3-23(13-16-7-5-9-18(21)11-16)19(24)14-22(2)12-15-6-4-8-17(20)10-15/h4-11H,3,12-14H2,1-2H3
|
AQRGQURTHHSTEV-UHFFFAOYSA-N
|
[C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
|
CCN(Cc1cccc(F)c1)C(=O)CN(C)Cc1cccc(Cl)c1
|
O=C(CNCc1ccccc1)NCc1ccccc1
|
C19H22ClFN2O
|
AEAAAAAAAAAAAAEABAAAAAAAAAAgAAAAAAAAAUAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAIAAAgBAAAAAABABAAAAAAACAAAIQAAAAAAAAAAAIAAAAAAAAAAAAkCAAAAAAAQAAAAAAAEAAQAAQAAgAAAAgQCAAEAAAAAAAAAAAgAAEAAAAAAAFAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAACAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAgAAAAAgAAEAAAAAAAAAAAAAAAAAAA==
| 24
| 46
| 25
| 47
| 2
| 2
| 348.140015
| 3.9596
| 23.549999
| 0.755791
| 2
| 0
| 7
| 0.315789
| 11
| 39.44072
| 692.57196
| 0.001995
| 284.641418
| 0.022672
| 1.981643
|
PubChem_0-1000Da_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H6N4O/c1-5(7)9(4-10)8-3-2-6/h3-4,7H,1H3
|
YSTBMZWXNNREDC-UHFFFAOYSA-N
|
[C][C][=Branch1][C][=N][N][Branch1][Ring1][C][=O][N][=C][C][#N]
|
CC(=N)N(C=O)N=CC#N
|
C5H6N4O
|
AAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAACAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAABABAAAAQIAAAAAAAAABAAIAAAAAAAAAAAAICAAAAAAAAAAAAAAAAAAAQAAIAAAAAAgAAAAAABQAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAQAAAAAAAAA==
| 10
| 16
| 9
| 15
| 0
| 0
| 138.050003
| -0.04865
| 80.309998
| 0.251048
| 4
| 1
| 2
| 0.2
| 7
| 0.004536
| 202.183716
| 0.00063
| 138.546097
| 0.002655
| 4.731471
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C7H13N3/c1-2-8-7-3-6(4-7)10-9-5-7/h5-6,8,10H,2-4H2,1H3
|
PEPNTUATGLWYNN-UHFFFAOYSA-N
|
[C][C][N][C][C][C][Branch1][Ring2][C][Ring1][Ring2][N][N][=C][Ring1][#Branch1]
|
CCNC12CC(C1)NN=C2
|
C1=NNC2CC1C2
|
C7H13N3
|
AAAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAQAAAAAAAAAAAgAAEAAEgAAAAAAAEQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAkAAAAABAAAAAAAAgAAAAAAAAAIAAAAAAAAAQAAAQAAAA==
| 10
| 23
| 11
| 24
| 3
| 0
| 139.110001
| 0.0861
| 36.419998
| 0.568401
| 3
| 2
| 2
| 0.857143
| 7
| 0.009526
| 158.234161
| 0.000712
| 114.88269
| 0.002649
| 5.186333
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H12N2O5S/c1-5-2-8(14)7(17(15,16)4-12)9(8,11-5)6(13)3-10/h4-7,11,13-14H,2H2,1H3
|
MZFUMQYMGKYXJK-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][C][O][C][Branch1][#C][C][Ring1][Ring2][Branch1][Ring2][N][Ring1][#Branch1][C][Branch1][C][O][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=O]
|
CC1CC2(O)C(C2(N1)C(O)C#N)S(=O)(=O)C=O
|
C1CC2CC2N1
|
C9H12N2O5S
|
AgAAAAAAAEAAAAAEAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAEIAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAAAAABAAAhARAAAAAAAAAAAAAAABAQIAAAAAAAAAAIAAAgAAAAEAAAAAAAAAAAAQQAAgAAAAAEgAAAAAAAAQAAAAABAAAAAAAAAAAAAAAACAAAAAAACAAACAAAAAAAgABAAAAAAAAAEAAABAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAA==
| 17
| 29
| 18
| 30
| 2
| 0
| 260.049988
| -2.29022
| 127.489998
| 0.38467
| 7
| 3
| 3
| 0.777778
| 11
| 0.238138
| 511.969482
| 0.001063
| 266.349609
| 0.006239
| 5.738555
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H11N/c1-6-3-4-7-8(6,2)5-9-7/h3-4,7,9H,1,5H2,2H3
|
DCUOCWMNDYZRKK-UHFFFAOYSA-N
|
[C][C][C][N][C][Ring1][Ring2][C][=C][C][Ring1][#Branch1][=C]
|
CC12CNC1C=CC2=C
|
C=C1C=CC2NCC12
|
C8H11N
|
AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAIAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAQAgQAAAAEgAQCAAACAQAAAAAAAAAAAAAAIAAAAAEAAAABAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhAAAAAAAAAAAAAAAAAIAAAAAAAAAA==
| 9
| 20
| 10
| 21
| 2
| 0
| 121.089996
| 1.0905
| 12.03
| 0.505587
| 1
| 1
| 0
| 0.5
| 6
| 0.010738
| 192.744324
| 0.000725
| 94.137337
| 0.002374
| 5.107827
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H16O/c1-5-9(3,4)6-8-7(2)10-8/h5,7-8H,1,6H2,2-4H3
|
PHBIGDGUTZDJNT-UHFFFAOYSA-N
|
[C][C][O][C][Ring1][Ring1][C][C][Branch1][C][C][Branch1][C][C][C][=C]
|
CC1OC1CC(C)(C)C=C
|
C1CO1
|
C9H16O
|
AAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAQAEAAAAAEAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAAAAAAAgAAgAAAAAAAIAAAAABAAAAAAAACAAAAAAAAAAACAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAA==
| 10
| 26
| 10
| 26
| 1
| 0
| 140.119995
| 2.376
| 12.53
| 0.432867
| 1
| 0
| 3
| 0.777778
| 7
| 0.009901
| 137.663696
| 0.00071
| 89.529327
| 0.002567
| 4.055101
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H8O3/c8-5-4-6-7(5,9)2-1-3-10-6/h1,3,6,9H,2,4H2
|
CYCKCSDOADMWDC-UHFFFAOYSA-N
|
[O][C][C][C][=C][O][C][Ring1][=Branch1][C][C][Ring1][Branch2][=O]
|
OC12CC=COC1CC2=O
|
O=C1CC2OC=CCC12
|
C7H8O3
|
AAAAAAAAACAAAAAAAAAAAAAIAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAEAYAAAAAQAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAAACQAABAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 18
| 11
| 19
| 2
| 0
| 140.050003
| -0.0071
| 46.529999
| 0.514535
| 3
| 1
| 0
| 0.571429
| 7
| 0.011518
| 208.896759
| 0.000692
| 137.699249
| 0.002795
| 4.655724
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H22N4O2/c1-6(13)11(16)8-2-7-3-10(17-5-12)9(15-7)4-14-8/h5-12,14-16H,2-4,13H2,1H3
|
WMIYQACVHFKVAD-UHFFFAOYSA-N
|
[C][C][Branch1][C][N][C][Branch1][C][O][C][C][C][C][C][Branch1][Ring2][O][C][=N][C][Branch1][Branch1][C][N][Ring1][O][N][Ring1][#Branch2]
|
CC(N)C(O)C1CC2CC(OC=N)C(CN1)N2
|
C1CC2CCC(CN1)N2
|
C11H22N4O2
|
AgAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAgAAAAgAAAAAAAAIAAAAEQAAAAAAAAAAAAAAAACAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAACAAAAAAAAAAADAAAAAAEAAAAAAQAAEQIAAAAAAAAAAAAAAAAAAAEAAAAABAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAYAAAAAAAAAAAAAAAMAAAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIIAAAAAAAAAAAAIAABAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAEAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAA==
| 17
| 39
| 18
| 40
| 2
| 0
| 242.169998
| -1.22083
| 103.389999
| 0.313938
| 6
| 5
| 4
| 0.909091
| 10
| 0.441188
| 274.197052
| 0.001081
| 230.94133
| 0.00689
| 6.156505
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H9N3/c1-4-2-5(4)6-3-7-9-8-6/h3-5H,2H2,1H3,(H,7,8,9)
|
CKNZOKBVWHPTCI-UHFFFAOYSA-N
|
[C][C][C][C][Ring1][Ring1][C][=C][N][=N][N][Ring1][Branch1]
|
CC1CC1C1=CN=NN1
|
c1nn[nH]c1C1CC1
|
C6H9N3
|
AAAAAAAAAAAABAAQAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAACAAAAAAAAAAAAAAEkAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAABAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAgAAAAAAAAAABAAAABQAAAAAAAAAAA==
| 9
| 18
| 10
| 19
| 2
| 1
| 123.080002
| 0.9281
| 41.57
| 0.603115
| 2
| 1
| 1
| 0.666667
| 8
| 0.347292
| 192.077713
| 0.000843
| 97.48394
| 0.002551
| 4.532857
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H13N3O2/c1-7(3-12)11-5-13-9(2-8(11)4-15)10(11)14-6-16/h2,4,6-7,9-10,13H,5H2,1H3,(H,14,16)
|
DUWJSOZWBZJEBZ-UHFFFAOYSA-N
|
[C][C][Branch1][Ring1][C][#N][C][C][N][C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][=O][C][Ring1][=Branch2][N][C][=O]
|
CC(C#N)C12CNC(C=C1C=O)C2NC=O
|
C1=CC2CC1CN2
|
C11H13N3O2
|
BgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAIBgAAAAAAAAAAAABAAAAAAAAAAIBAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAABAAQBABAAAAAAAAAAAIAAABAAAAAAAAAAAAAAAAAAAAAQEAAAAAAAAAAAAAQAAgAAAAAkgAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhABAAAAAQAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAkAAAQAAAAAAAAAAAAAQACAAAAAgAAAAAAAABAAAAAAAAAAAIAAAAAAA==
| 16
| 29
| 17
| 30
| 2
| 0
| 219.100006
| -0.64222
| 81.989998
| 0.615966
| 4
| 2
| 4
| 0.545455
| 12
| 0.10524
| 409.942963
| 0.001126
| 203.8629
| 0.00599
| 6.247323
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H11NO2/c1-3-5(4-9-2)6(7)8/h4H,3H2,1-2H3,(H2,7,8)
|
JCQMYMNBUDJCFY-UHFFFAOYSA-N
|
[C][C][C][=Branch1][Ring2][=C][O][C][C][Branch1][C][N][=O]
|
CCC(=COC)C(N)=O
|
C6H11NO2
|
AAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABQAAAADAAAIAAAAAAAAAAAAAAIAAAAAAAgAAAACAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAgAAAAAAAAAAAAAAAAEAAAAA==
| 9
| 20
| 8
| 19
| 0
| 0
| 129.080002
| 0.412
| 52.32
| 0.442982
| 2
| 1
| 3
| 0.5
| 7
| 0.463347
| 129.019547
| 0.000835
| 100.493484
| 0.00225
| 3.081292
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C9H10O/c1-8-5-3-2-4-6-9(10)7-8/h3-7H,2H2,1H3
|
CBHXVFLWCXDIRE-UHFFFAOYSA-N
|
[C][C][=C][C][=Branch1][C][=O][C][=C][C][C][=C][Ring1][=Branch2]
|
CC1=CC(=O)C=CCC=C1
|
O=C1C=CC=CCC=C1
|
C9H10O
|
AAAAAAAAAAABABAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAACAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAA==
| 10
| 20
| 10
| 20
| 1
| 0
| 134.070007
| 2.0179
| 17.07
| 0.495011
| 1
| 0
| 0
| 0.222222
| 5
| 0.012216
| 218.882767
| 0.000669
| 87.019547
| 0.002683
| 3.264136
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H8N2S/c1-3-5-6-8-7(4-2)10-9-6/h3-4H,1-2,5H2
|
MVVIGCAVFCUYSJ-UHFFFAOYSA-N
|
[C][=C][C][C][=N][S][C][Branch1][Ring1][C][=C][=N][Ring1][#Branch1]
|
C=CCC1=NSC(C=C)=N1
|
c1ncsn1
|
C7H8N2S
|
AAAAAAAAAAAAAAEAAAAABQAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAQAAAEAAAAAAAAAAACAAAAAAAAACABAAAAAIAAAAAAAAAAAgAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 18
| 10
| 18
| 1
| 1
| 152.039993
| 1.9096
| 25.780001
| 0.618166
| 3
| 0
| 3
| 0.142857
| 8
| 0.005202
| 239.509079
| 0.000769
| 119.559128
| 0.00278
| 3.976234
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H9NO/c1-3-4-7(5-8)6(2)9/h1,6-7,9H,4H2,2H3
|
RXQXXXOSOFMMDL-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][C][Branch1][Ring2][C][C][#C][C][#N]
|
CC(O)C(CC#C)C#N
|
C7H9NO
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAQAAAAAAAABAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAACAAAAAAABEAAAAAAAAAAAAAAAgAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAA==
| 9
| 18
| 8
| 17
| 0
| 0
| 123.07
| 0.53028
| 44.02
| 0.544167
| 2
| 1
| 2
| 0.571429
| 6
| 0.004996
| 149.279541
| 0.000586
| 80.833328
| 0.002186
| 4.477405
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C8H8N2/c9-5-8(6-10)7-3-1-2-4-7/h1,3-5H,2,9H2
|
NGYARZYJZCKJSA-UHFFFAOYSA-N
|
[N][C][=C][Branch1][Ring1][C][#N][C][=C][C][C][=C][Ring1][Branch1]
|
NC=C(C#N)C1=CCC=C1
|
C1=CCC=C1
|
C8H8N2
|
AAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAACAAAAAAAAAAAAgAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAFAAAAAAAAAAAAAAABAAIgAAAAAAAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAIAAAQAAAAAIAAAAIAAAAAAACAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAACAAA==
| 10
| 18
| 10
| 18
| 1
| 0
| 132.070007
| 1.23888
| 49.810001
| 0.545479
| 2
| 1
| 1
| 0.125
| 6
| 0.008665
| 250.921387
| 0.000726
| 86.307259
| 0.002699
| 4.05939
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H12N2O/c1-2-3-8-4-7-5-10-6-9-7/h5-6,8H,2-4H2,1H3
|
SELVBKDRNUFLLA-UHFFFAOYSA-N
|
[C][C][C][N][C][C][=C][O][C][=N][Ring1][Branch1]
|
CCCNCC1=COC=N1
|
c1cocn1
|
C7H12N2O
|
AAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAgAIAAAAAAQAAAAAAAAAAAAAAEAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAEIAAAAAAAAEAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAQAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgBAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAgAAAAAAAAAAAIAAAABAAAAAAAAAAA==
| 10
| 22
| 10
| 22
| 1
| 1
| 140.089996
| 1.1742
| 38.060001
| 0.6379
| 3
| 1
| 4
| 0.571429
| 8
| 0.503368
| 160.123856
| 0.00081
| 118.425049
| 0.002843
| 2.814137
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H7NO2/c1-2-8-4-3-7(10)6(8)5-9/h2-5,9H,1H2
|
OMAVQJCDWLLWCI-UHFFFAOYSA-N
|
[O][C][=C][N][Branch1][Ring1][C][=C][C][=C][C][Ring1][#Branch1][=O]
|
OC=C1N(C=C)C=CC1=O
|
C=C1NC=CC1=O
|
C7H7NO2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAgAAABAAAAAAAAACAAAAAAAAIAAAAAAAAAAAAAAAIAAAACAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAgAAAAAQAAAAAAEAAAAAAQAAAAAAAAAAAAABAgBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABAAAAAgAAAAAAAAAQAAAAAAAAAAAAAAAAAA==
| 10
| 17
| 10
| 17
| 1
| 0
| 137.050003
| 0.9277
| 40.540001
| 0.431376
| 3
| 1
| 1
| 0
| 7
| 0.006168
| 227.760605
| 0.000684
| 129.156891
| 0.002616
| 4.454936
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H11NO2/c9-6-4-2-10-7(6)1-5(4)8-3-7/h4-6,8-9H,1-3H2
|
WYSAANHLXPIERT-UHFFFAOYSA-N
|
[O][C][C][C][O][C][Ring1][Branch1][C][N][C][Ring1][#Branch1][C][Ring1][Branch1]
|
OC1C2COC11CNC2C1
|
C1OC23CNC(C2)C1C3
|
C7H11NO2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAIAAAAAAAAAAAAAAAAAABAAAAAAAAABAAAAAAAEAgAAAAAAAAAAAAAAAAAACAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAoAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAQAgAAAAAAQAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA==
| 10
| 21
| 12
| 23
| 3
| 0
| 141.080002
| -0.892
| 41.490002
| 0.459511
| 3
| 2
| 0
| 1
| 6
| 0.027969
| 180.444916
| 0.000732
| 148.57193
| 0.002895
| 6.46905
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H9NO2/c9-4-2-1-3-6-5-7(10)8-6/h1-2,4,6H,3,5H2,(H,8,10)
|
UHZDCUGFOWZFJG-UHFFFAOYSA-N
|
[O][=C][C][=C][C][C][C][C][=Branch1][C][=O][N][Ring1][Branch1]
|
O=CC=CCC1CC(=O)N1
|
O=C1CCN1
|
C7H9NO2
|
AAAAAAAAAAAAAAkQAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAACAABAAAAAAAAAAAAAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAQAAAAAAAAAAAIAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABAAABAAAAAAAAACAAAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQA==
| 10
| 19
| 10
| 19
| 1
| 0
| 139.059998
| 0.0201
| 46.169998
| 0.340151
| 2
| 1
| 3
| 0.428571
| 8
| 0.004897
| 184.045135
| 0.000704
| 126.156891
| 0.003003
| 3.83108
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H10N2OS/c1-3-5-4(9-5)2-8(3)6(7)10/h3-5H,2H2,1H3,(H2,7,10)
|
JFKYIBRYPZBQIG-UHFFFAOYSA-N
|
[C][C][C][O][C][Ring1][Ring1][C][N][Ring1][=Branch1][C][Branch1][C][N][=S]
|
CC1C2OC2CN1C(N)=S
|
C1NCC2OC12
|
C6H10N2OS
|
AAAAAAAAAAAAAAAAAkAAAAAQAAAAAAAgAAAAIIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAAQAAEAAAAAAECAAAAAAAABAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAIAAACAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAA==
| 10
| 20
| 11
| 21
| 2
| 0
| 158.050003
| -0.2985
| 41.790001
| 0.388101
| 2
| 1
| 0
| 0.833333
| 8
| 0.007046
| 184.586624
| 0.000721
| 164.124298
| 0.002837
| 4.428393
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C10H18N6O/c1-6(12)2-9-14-3-7(10(13)16-9)8(4-17)15-5-11/h3,5-6,8,17H,2,4,12H2,1H3,(H2,11,15)(H2,13,14,16)
|
BFALLKXUMKLGEU-UHFFFAOYSA-N
|
[C][C][Branch1][C][N][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][Ring1][C][O][N][=C][N][C][Branch1][C][N][=N][Ring1][=N]
|
CC(N)CC1=NC=C(C(CO)N=CN)C(N)=N1
|
c1cncnc1
|
C10H18N6O
|
AgAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAQAAgEAAAAAAIAAAAAAAAAAAAAACEAAAAAAAAAAAAAAAABAAAEAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAAAAAoAAAAAAAAAAEAIAAAAAAAAAAEAQoAAAgAAAgAAAAAAAAAAgAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABIAAAgAAAAAABAKAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAACAgAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 17
| 35
| 17
| 35
| 1
| 1
| 238.149994
| -1.0311
| 136.429993
| 0.382158
| 6
| 4
| 5
| 0.5
| 10
| 0.086796
| 427.049469
| 0.001116
| 216.595444
| 0.006746
| 4.290533
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H8N2O2/c7-3-5-4-10-2-1-6(5)8-9/h5,9H,1-2,4H2
|
XVJXPJNHPXQDOX-UHFFFAOYSA-N
|
[O][N][=C][C][C][O][C][C][Ring1][=Branch1][C][#N]
|
ON=C1CCOCC1C#N
|
N=C1CCOCC1
|
C6H8N2O2
|
AAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAgAAAAAAACAAAAEAAACAAAAABAAAAAAAIAEAAAAAAAAAAAAAAAAAAAAEABAAAAAAAIAAAAAEAAABAAIAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAgAACAAAAAAAAAAAAAAAAAAIAA==
| 10
| 18
| 10
| 18
| 1
| 0
| 140.059998
| 0.37668
| 65.610001
| 0.390356
| 4
| 1
| 0
| 0.666667
| 7
| 0.005533
| 182.677063
| 0.000655
| 131.519791
| 0.002743
| 4.238774
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C3F3N/c4-2(1-7)3(5)6
|
KDUAIKFAYXQCMF-UHFFFAOYSA-N
|
[N][#C][C][Branch1][C][F][=C][Branch1][C][F][F]
|
N#CC(F)=C(F)F
|
C3F3N
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAIgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAIAAAAAAAAAAAEA==
| 7
| 7
| 6
| 6
| 0
| 0
| 107
| 1.58758
| 23.790001
| 0.430943
| 1
| 0
| 0
| 0
|
##TITLE=2-Propenenitrile, 2,3,3-trifluoro-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=THE M.W. KELLOGG CO., JERSEY CITY, N.J., USA
##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=433-43-2
##$NIST MASS SPEC NO=25902
##MOLFORM=C3 F3 N
##MW=107
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=19
##LASTX=109
##FIRSTY=160
##MAXX=109
##MINX=19
##MAXY=9999
##MINY=2
##NPOINTS=38
##PEAK TABLE=(XY..XY)
19,160 20,570 24,363 25,10
26,405 27,13 31,9999 32,105
36,94 37,5 38,931 39,24
43,214 44,19 45,7 50,785
51,13 55,91 56,3 57,2387
58,64 62,157 63,4 69,522
70,12 74,77 75,3 76,358
77,22 81,165 82,6 83,2
88,2548 89,92 93,10 107,8670
108,316 109,3
##END=
| 5
| 0.272518
| 127.605675
| 0.000746
| 75.043198
| 0.001477
| 4.138121
|
433-43-2
|
2,3,3-trifluoroprop-2-enenitrile;2,3,3-trifluoroacrylonitrile;433-43-2;2-Propenenitrile, 2,3,3-trifluoro-;Acrylonitrile, trifluoro-
|
2,3,3-trifluoroprop-2-enenitrile
|
NIST_Full
| 0train
|
|||
InChI=1S/C13H25N3O/c1-7-4-3-5-16-8(2)10(7)13(15)6-9(17)11(14)12(13)16/h7-12,17H,3-6,14-15H2,1-2H3
|
IKPMFCGJWJNESA-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][C][C][C][C][C][N][Ring1][Branch2][C][C][Branch1][C][N][C][Branch1][C][O][C][C][Ring1][=C][Ring1][#Branch1][N]
|
CC1C2C(C)CCCN1C1C(N)C(O)CC21N
|
C1CCN2CC(C1)C1CCCC12
|
C13H25N3O
|
IAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAEAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIgAAAAAAAIIAAAAAAAAAECAAAAAAAAAAAAAIggQAAAAEgAAAAAAgAAAAAAAIAAIAAAAAAAAAAAAAAIAAAAAACAAIAAAIAAAAAAAAAAAEAAAAAAAAIABAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAgQAAAAAAAAAAAAAAAAAAAAAIAAAAACAA==
| 17
| 42
| 19
| 44
| 3
| 0
| 239.199997
| -0.1054
| 75.510002
| 0.551413
| 4
| 3
| 0
| 1
| 9
| 4.957849
| 319.786438
| 0.001053
| 211.447861
| 0.006759
| 5.76806
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C13H26N2O2/c1-3-8-15-13-10(9-12(16)17)6-5-7-11(13)14-4-2/h10-11,13-15H,3-9H2,1-2H3,(H,16,17)
|
QFFGTIJVXHCQED-UHFFFAOYSA-N
|
[C][C][C][N][C][C][Branch1][#Branch1][C][C][Branch1][C][O][=O][C][C][C][C][Ring1][#Branch2][N][C][C]
|
CCCNC1C(CC(O)=O)CCCC1NCC
|
C1CCCCC1
|
C13H26N2O2
|
AAAAAAQAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAQAAAAAAAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAIAAAAAAAAAAAAAACAAIAABKBAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAgQAAAAggAAAAAAAAAAAAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAYAAAAAQAAAAAAAAAAAAAAAAABAAAIEAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAQAA==
| 17
| 43
| 17
| 43
| 1
| 0
| 242.199997
| 1.6075
| 61.360001
| 0.634512
| 3
| 3
| 7
| 0.923077
| 10
| 0.327955
| 231.459351
| 0.001071
| 166.689713
| 0.006615
| 3.590439
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H13N3O/c1-8-6-5(3-7)4-10-9(6)2/h5H,3-4,7H2,1-2H3
|
ZGLOXZLOAXQCGY-UHFFFAOYSA-N
|
[C][N][=C][C][Branch1][Ring1][C][N][C][O][N][Ring1][#Branch1][C]
|
CN=C1C(CN)CON1C
|
N=C1CCON1
|
C6H13N3O
|
AAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAACABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAECAgAAAAAAgAAAAAAgAAACAAgAAAAAAAAAAAAACAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAACAAAAAAACAAAAAAAAAAAAAAAAAAAAA==
| 10
| 23
| 10
| 23
| 1
| 0
| 143.110001
| -0.5334
| 50.849998
| 0.536389
| 3
| 1
| 1
| 0.833333
| 8
| 0.004704
| 145.92836
| 0.000636
| 143.69809
| 0.002682
| 4.698593
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H10N2/c1-5-6(2)8-4-3-7-5/h3-4H2,1-2H3
|
APYDCJBHJXFOTJ-UHFFFAOYSA-N
|
[C][C][=N][C][C][N][=C][Ring1][=Branch1][C]
|
CC1=NCCN=C1C
|
C1=NCCN=C1
|
C6H10N2
|
AAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAA==
| 8
| 18
| 8
| 18
| 1
| 0
| 110.080002
| 0.9218
| 24.719999
| 0.442767
| 2
| 0
| 0
| 0.666667
| 5
| 0.006088
| 126.607529
| 0.000675
| 53.627563
| 0.001343
| 3.392851
|
15986-92-2
|
2,3-dimethyl-5,6-dihydropyrazine;15986-92-2;2,3-Dihydro-5,6-dimethylpyrazine;EINECS 240-122-3;Pyrazine, 2,3-dihydro-5,6-dimethyl-
|
2,3-dimethyl-5,6-dihydropyrazine
|
NIST_Full
| 0train
|
|||
InChI=1S/C11H17N5O/c1-7(2)13-11(17)8(3)6-16-10(5-12)14-9(4)15-16/h7-8H,6H2,1-4H3,(H,13,17)
|
QFRXUNIERVGXBE-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][#N]
|
CC(C)NC(=O)C(C)CN1N=C(C)N=C1C#N
|
c1nc[nH]n1
|
C11H17N5O
|
AgAAAAAAAAAAAAECAAAhAAAAAEAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAQAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAACBBAAAAAAAAAAAAAAQACAAAgAAAAAAAABAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAFAAAAAQCAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAEAAAAAIAAAAAAAgAAAAAAAAAAgBAAAABAAAAAAAAAAAAAAAA==
| 17
| 34
| 17
| 34
| 1
| 1
| 235.139999
| 0.6189
| 83.599998
| 0.828732
| 5
| 1
| 4
| 0.636364
| 12
| 0.042231
| 454.917114
| 0.001167
| 221.722778
| 0.006402
| 3.368886
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C11H24N4O2/c1-3-16-9-4-14-5-10(9)17-8-15-7-11(2,13)6-12/h8-10,14H,3-7,12-13H2,1-2H3
|
RJNHBBHFNBVXHQ-UHFFFAOYSA-N
|
[C][C][O][C][C][N][C][C][Ring1][Branch1][O][C][=N][C][C][Branch1][C][C][Branch1][C][N][C][N]
|
CCOC1CNCC1OC=NCC(C)(N)CN
|
C1CCNC1
|
C11H24N4O2
|
AAEAAAAAAAAAAAEAQAAEAAAAAAAAAAAAIAAAAAAAAAABAAAAQAAACACAAAAAAAAABAEAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAACADAAAAAIAAAAAAAAAAAQAAAgAAAAAAEQAAAAAAAAEAAAAAAAAAgAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAIAAAAAAIAAEAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAQAAA==
| 17
| 41
| 17
| 41
| 1
| 0
| 244.190002
| -0.9157
| 94.889999
| 0.39773
| 6
| 3
| 7
| 0.909091
| 10
| 0.244591
| 245.625931
| 0.001031
| 227.412018
| 0.006912
| 4.860735
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3
|
OTKQNSSMCDLVQV-UHFFFAOYSA-N
|
[C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C]
|
CCCCOC(=O)C(C)CC
|
C9H18O2
|
AiAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAQAAAAABAAAAACAAABAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAA==
| 11
| 29
| 10
| 28
| 0
| 0
| 158.130005
| 2.3758
| 26.299999
| 0.453307
| 2
| 0
| 5
| 0.888889
|
##TITLE=Butyl 2-methylbutanoate
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=MASS SPECTRA OF ORGANIC COMPOUNDS, CSIRO, B.H. KENNETT ET AL
##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=15706-73-7
##$NIST MASS SPEC NO=69696
##MOLFORM=C9 H18 O2
##MW=158
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=26
##LASTX=131
##FIRSTY=180
##MAXX=131
##MINX=26
##MAXY=9999
##MINY=40
##NPOINTS=34
##PEAK TABLE=(XY..XY)
26,180 27,1660 28,1030 29,5370
30,150 31,180 39,730 40,130
41,4350 42,260 43,700 45,180
53,110 55,850 56,4430 57,9999
58,460 59,60 69,70 71,120
73,290 74,1840 75,200 84,60
85,4770 86,270 87,690 101,120
102,360 103,6300 104,360 115,140
130,420 131,40
##END=
| 6
| 0.006681
| 110.130363
| 0.000736
| 92.264664
| 0.0035
| 2.338464
|
144831-53-8;15706-73-7
|
Butyl 2-methylbutanoate;2-methylbutanoic acid butyl ester;2-methylbutyric acid butyl ester;144831-53-8;15706-73-7;W339318_ALDRICH;66137_FLUKA;AI3-33622;Butanoic acid, 2-methyl-, butyl ester;Butyl 2-methylbutanoate;Butyl 2-methylbutyrate;Butyric acid, 2-methyl-, butyl ester;EINECS 239-798-2;FEMA No. 3393;alpha-Butyl 2-methylbutylate;n-Butyl-2-methylbutyrate;n-Butyl-2-methylbutyrate (natural)
|
Butyl 2-methylbutanoate
|
NIST_Full
| 0train
|
|||
InChI=1S/C9H17N/c1-4-5-10-7-8-6-9(8,2)3/h4,8,10H,1,5-7H2,2-3H3
|
QMJIJNGOCVFZDC-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][C][C][Ring1][Ring2][C][N][C][C][=C]
|
CC1(C)CC1CNCC=C
|
C1CC1
|
C9H17N
|
AAAAAAAAAAIAAAEAAAAAAAAIAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAQAAgAAAAAEgAgAAAAAAAAAAAAAQAAAAAAAAAAAAEAAAAABAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACEAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAggAAAAAAAAAAAAAAAA==
| 10
| 27
| 10
| 27
| 1
| 0
| 139.139999
| 1.8081
| 12.03
| 0.462433
| 1
| 1
| 4
| 0.777778
| 7
| 0.428828
| 126.689957
| 0.000832
| 74.212524
| 0.002601
| 3.497554
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H13NO/c1-2-3-8(10)6-7-4-5-9-7/h2,7,9H,1,3-6H2
|
PISKTDMQYGUJKW-UHFFFAOYSA-N
|
[C][=C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Ring2]
|
C=CCC(=O)CC1CCN1
|
C1CNC1
|
C8H13NO
|
AAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAEAAQAAAAAAAQAAgAAAAAIAAAgAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAFAAAAAAAAQAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 23
| 10
| 23
| 1
| 0
| 139.100006
| 0.8836
| 29.1
| 0.585777
| 2
| 1
| 4
| 0.625
| 6
| 0.005713
| 138.193024
| 0.000656
| 106.137337
| 0.002776
| 3.641275
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H10N2O2/c1-5(9)3(6)2-7-4(5)8/h3,9H,2,6H2,1H3,(H,7,8)
|
ZYGSHPVHIHXXSD-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][C][Branch1][C][N][C][N][C][Ring1][#Branch1][=O]
|
CC1(O)C(N)CNC1=O
|
O=C1CCCN1
|
C5H10N2O2
|
AAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAACAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAQAgAAAAAEgAAAAAAAAQAAAAABAgIAAAAAAAAACAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 9
| 19
| 9
| 19
| 1
| 0
| 130.070007
| -1.8055
| 75.349998
| 0.361713
| 3
| 3
| 0
| 0.8
| 6
| 0.005307
| 153.036987
| 0.000687
| 134.121048
| 0.002324
| 4.278141
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H5N3OS/c1-3-4(9)8-5(7-3)6-2-10-8/h2-3H,1H3
|
QISSQDOZPRWHBF-UHFFFAOYSA-N
|
[C][C][N][=C][N][=C][S][N][Ring1][Branch1][C][Ring1][Branch2][=O]
|
CC1N=C2N=CSN2C1=O
|
O=C1CN=C2N=CSN12
|
C5H5N3OS
|
IAABAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAQAEAAAAAAAQAAAAAAAAAAAAAABAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAACAAAAAAAAAAAAAAAgABAAAAgAAAAAAAQAAAAAAAAAAAAAABAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAQAAAA==
| 10
| 15
| 11
| 16
| 2
| 0
| 155.020004
| 0.2632
| 45.029999
| 0.470984
| 4
| 0
| 0
| 0.4
| 9
| 0.006315
| 247.277618
| 0.000674
| 200.116394
| 0.002799
| 4.925464
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H14N2O/c1-6(5-9(6)2)7(10)3-8-4-7/h8,10H,3-5H2,1-2H3
|
QXGVFSFMUAGOJT-UHFFFAOYSA-N
|
[C][N][C][C][Ring1][Ring1][Branch1][C][C][C][Branch1][C][O][C][N][C][Ring1][Branch1]
|
CN1CC1(C)C1(O)CNC1
|
C1NCC1C1CN1
|
C7H14N2O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACIAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAKAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAQAAAACBAAAAAAAAAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 24
| 11
| 25
| 2
| 0
| 142.110001
| -0.9752
| 35.27
| 0.462104
| 3
| 2
| 1
| 1
| 7
| 0.017646
| 159.479263
| 0.000651
| 105.441345
| 0.002561
| 4.423797
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)
|
VZFUCHSFHOYXIS-UHFFFAOYSA-N
|
[O][=C][Branch1][C][O][C][C][C][C][C][C][C][Ring1][#Branch1]
|
O=C(O)C1CCCCCC1
|
C1CCCCCC1
|
C8H14O2
|
BAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAEAAAAAAAEAAAAAAAAgQAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 24
| 10
| 24
| 1
| 0
| 142.100006
| 2.0414
| 37.299999
| 0.568693
| 1
| 1
| 1
| 0.875
|
##TITLE=Cycloheptanecarboxylic acid
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-6393
##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=1460-16-8
##$NIST MASS SPEC NO=235891
##MOLFORM=C8 H14 O2
##MW=142
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=144
##FIRSTY=10
##MAXX=144
##MINX=14
##MAXY=9999
##MINY=10
##NPOINTS=103
##PEAK TABLE=(XY..XY)
14,10 15,139 16,20 17,20
18,70 25,10 26,189 27,1899
28,659 29,1589 30,50 31,129
32,30 36,20 37,50 38,139
39,2219 40,479 41,3669 42,1209
43,1149 44,219 45,519 46,30
47,80 48,10 49,20 50,109
51,219 52,109 53,839 54,1239
55,9999 56,1149 57,529 58,179
59,149 60,1559 61,769 62,60
63,70 64,20 65,179 66,209
67,2089 68,1089 69,1119 70,1259
71,399 72,70 73,3389 74,469
75,40 76,10 77,149 78,219
79,219 80,439 81,1089 82,4029
83,2309 84,179 85,129 86,709
87,1049 88,279 89,20 90,10
91,90 92,30 93,119 94,50
95,619 96,2169 97,1969 98,169
99,4499 100,1079 101,249 102,20
105,20 106,149 107,20 108,10
109,139 110,10 111,10 112,10
113,559 114,129 115,10 122,20
123,40 124,1509 125,199 126,20
127,329 128,30 140,10 141,60
142,1669 143,179 144,20
##END=
| 5
| 0.009827
| 112.426003
| 0.000828
| 53.509773
| 0.002173
| 1.60828
|
1460-16-8
|
Cycloheptanecarboxylic acid;1460-16-8;SBB008467;C98500_ALDRICH;C12104;Cycloheptanecarboxylic acid;Cycloheptanoic acid;FR-2102;NSC18964;EINECS 215-954-5
|
Cycloheptanecarboxylic acid
|
NIST_Full
| 0train
|
||
InChI=1S/C6H7N3O/c1-4-5(2-7)6(3-10)9-8-4/h3-5,8H,1H3
|
MWOQHFRVWSZJSD-UHFFFAOYSA-N
|
[C][C][N][N][=C][Branch1][Ring1][C][=O][C][Ring1][#Branch1][C][#N]
|
CC1NN=C(C=O)C1C#N
|
C1=NNCC1
|
C6H7N3O
|
AAAAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAEAAAAAAAAgAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABABAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAgAAAAAggAAIAAAAAQAAAAAAAAAAAAAAAIEAAAAAAAAAAAAACAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 17
| 10
| 17
| 1
| 0
| 137.059998
| -0.32722
| 65.25
| 0.503205
| 4
| 1
| 1
| 0.5
| 8
| 0.005184
| 215.523041
| 0.000643
| 132.503494
| 0.002673
| 4.997909
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H6O3/c7-3-2-1-8-5(3)6-4(2)9-6/h2,4-6H,1H2
|
YJVVYACZYVCGNH-UHFFFAOYSA-N
|
[O][=C][C][C][O][C][Ring1][Branch1][C][O][C][Ring1][#Branch1][Ring1][Ring1]
|
O=C1C2COC1C1OC21
|
O=C1C2COC1C1OC21
|
C6H6O3
|
AAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAAAAAAQAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAEAAAAAAAAAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAEAAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAIA==
| 9
| 15
| 11
| 17
| 3
| 0
| 126.029999
| -0.6485
| 38.830002
| 0.404775
| 3
| 0
| 0
| 0.833333
| 6
| 0.021165
| 170.741989
| 0.000682
| 136.378952
| 0.002488
| 5.286225
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H12S2/c6-4-2-1-3-5-7/h6-7H,1-5H2
|
KMTUBAIXCBHPIZ-UHFFFAOYSA-N
|
[S][C][C][C][C][C][S]
|
SCCCCCS
|
C5H12S2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
| 7
| 19
| 6
| 18
| 0
| 0
| 136.039993
| 2.0163
| 0
| 0.428562
| 2
| 2
| 4
| 1
|
##TITLE=1,5-Pentanedithiol
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-9719
##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=928-98-3
##$NIST MASS SPEC NO=239145
##MOLFORM=C5 H12 S2
##MW=136
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=15
##LASTX=138
##FIRSTY=40
##MAXX=138
##MINX=15
##MAXY=9999
##MINY=10
##NPOINTS=80
##PEAK TABLE=(XY..XY)
15,40 26,80 27,1129 28,229
29,709 30,10 32,50 33,50
34,109 35,509 36,20 37,40
38,70 39,1209 40,239 41,5089
42,429 43,339 44,80 45,1349
46,659 47,4439 48,169 49,219
50,60 51,70 52,20 53,569
54,349 55,2959 56,1079 57,179
58,249 59,699 60,2199 61,2449
62,179 63,119 64,30 65,99
66,60 67,2409 68,4459 69,5079
70,289 71,109 72,40 73,669
74,1239 75,109 76,70 77,10
78,10 79,99 80,10 81,10
82,40 83,60 84,10 85,90
86,10 87,4049 88,229 89,469
90,20 91,20 93,10 97,10
99,30 100,10 101,269 102,9999
103,769 104,489 105,40 134,269
135,20 136,969 137,70 138,80
##END=
| 3
| 0.249739
| 25.261126
| 0.000805
| 26.169926
| 0.001352
| 3.056093
|
928-98-3
|
Pentane-1,5-dithiol;928-98-3;EINECS 213-194-9;Pentane-1,5-dithiol;242551_ALDRICH;Pentamethylene dimercaptan;ZINC03861696;W507970_ALDRICH;76920_FLUKA;1,5-Dimercaptopentane;1,5-Pentanedithiol;NSC51699
|
Pentane-1,5-dithiol
|
NIST_Full
| 0train
|
|||
InChI=1S/C10H16/c1-8(2)6-7-10(5)9(3)4/h6-7,10H,1,3H2,2,4-5H3
|
PSZBPDGPFVFTSW-UHFFFAOYSA-N
|
[C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][C][=Branch1][C][=C][C]
|
C=C(C)C=CC(C)C(=C)C
|
C10H16
|
AgAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAAgAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAEIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 26
| 9
| 25
| 0
| 0
| 136.130005
| 3.3309
| 0
| 0.41213
| 0
| 0
| 3
| 0.4
| 5
| 0.009223
| 160.877121
| 0.000757
| 53.094738
| 0.00265
| 4.09087
|
NIST_Full
| 0train
|
|||||||
InChI=1S/C8H14O2/c1-5-10-6-8(9-4)7(2)3/h6H,2,5H2,1,3-4H3
|
KELHCRWRMDBTKR-UHFFFAOYSA-N
|
[C][C][O][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C]
|
CCOC=C(OC)C(C)=C
|
C8H14O2
|
AAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAIAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAEIAAAAAAoAAAAAAAAAAAAAAAQAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAACAAAQAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAA==
| 10
| 24
| 9
| 23
| 0
| 0
| 142.100006
| 2.0868
| 18.459999
| 0.441717
| 2
| 0
| 4
| 0.5
| 6
| 0.005664
| 136.193024
| 0.000655
| 98.019547
| 0.002543
| 3.34193
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H
|
AIXAANGOTKPUOY-UHFFFAOYSA-N
|
[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=N][O-1].[Cl]
|
C[N+](C)(C)CCOC(=N)[O-].Cl
|
C6H15ClN2O2
|
ACAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAEAAAAAAAACCAAAAIAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAABAAAAgAAAAAAAQAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAgAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAA==
| 11
| 26
| 9
| 24
| 0
| 0
| 182.080002
| -0.57393
| 56.139999
| 0.361076
| 3
| 1
| 3
| 0.833333
| 7
| 0.28177
| 122.240913
| 0.001363
| 109.441345
| 0.004075
| 3.973824
|
51-83-2
|
2-carbamoyloxyethyl-trimethylazanium chloride;2-carbamoyloxyethyl-trimethyl-ammonium chloride;2-carbamoyloxyethyl-trimethylammonium chloride;2-aminocarbonyloxyethyl-trimethyl-azanium chloride;51-83-2;Carbacolo [DCIT];Carbamic acid, ester with choline chloride;Carbaminocholine chloride;Carbaminoylcholine chloride;Carbamiotin;Carbamoylcholine chloride;Carbamoylcholine-hydrochloride;Carbamylcholine chloride;Carbochol;Carbocholin;Carbocholine;Carbyl;Carcholin;Choline carbamate chloride;Choline chloride, carbamate;Choline chloride, carbamoyl-;Choline chlorine carbamate;Choline, chloride carbamate(ester);Choline, chloride, carbamate;Choline, chloride, carbamate, hydrochloride;Coletyl;Doryl;Doryl (VAN);Doryl (pharmaceutical);EINECS 200-127-3;Ethanaminium, 2-((aminocarbonyl)oxy)-N,N,N-trimethyl-, chloride;Ethanaminium, 2-(aminocarbonyl)oxy-N,N,N-trimethyl-, chloride;HSDB 6373;Isopto Carbachol;Jestryl;Karbachol [Czech];Karbamoylcholin chlorid [Czech];Lentin;Lentine [French];Miostat;Mistura C;Moryl;NSC 32865;P. V. Carbachol;Rilentol;TL 457;Vasoperif;gamma-Carbamoyl choline chloride;EU-0100243;.gamma.-Carbamoyl choline chloride;NCGC00093705-02;C4382_SIGMA;2-[(aminocarbonyl)oxy]-N,N,N-trimethylethanaminium chloride;CB;NCGC00093705-03;Choline chloride carbamate;Ethanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl-, chloride;C2409_ALDRICH;Lentine;SPECTRUM1500158;Carbachol (JAN/USP/INN);NSC32865;D00524;WLN: ZVO2K1&1&1 &Q &G;Miostat (TN);Prestwick_1036;(2-Carbamoyloxyethyl)trimethylammonium chloride;(2-Hydroxyethyl)trimethyl ammonium chloride carbamate;(2-Hydroxyethyl)trimethylammonium chloride carbamate;2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminium chloride;2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminum chloride;CARBACHOL CHLORIDE;Carbach;Carbachol;Carbachol [BAN:INN:JAN];Carbachol hydrochloride;Carbacholin;Carbacholine;Carbacholine chloride;Carbacholini chloridum;Carbacholinium chloratum;Carbacholinum;Carbacholum;Carbacholum [INN-Latin];Carbacholum chloratum;Carbacol [INN-Spanish];Carbacolina
|
2-carbamoyloxyethyl-trimethylazanium chloride
|
NIST_Full
| 0train
|
||||
InChI=1S/C12H19N3O2/c1-4-12(5-2)11(10(17)7-16)9(6-13)14-8(3)15-12/h9,11,16H,4-5,7H2,1-3H3,(H,14,15)
|
ZRXMCMJIQWMWNF-UHFFFAOYSA-N
|
[C][C][C][Branch1][Ring1][C][C][N][C][Branch1][C][C][=N][C][Branch1][Ring1][C][#N][C][Ring1][O][C][=Branch1][C][=O][C][O]
|
CCC1(CC)NC(C)=NC(C#N)C1C(=O)CO
|
C1=NCCCN1
|
C12H19N3O2
|
EAAAAAAAAAAAAAEAAAQAAAAAAAAAAAAAAAAAQAAAAAAAAAAgQAAAAAAAAEAAAAAEAAAAAAAAAAAAAAABAEAAAAAABAIAAAAAAAgAAAAAAAAABAAABAAAAEAAAAAAAAAAAABAAIAAAAAAEAAAAAAQAAAAAAAEAAAQAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAgAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAEAAAAABAAAAAAAAAIAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAACAAAA==
| 17
| 36
| 17
| 36
| 1
| 0
| 237.149994
| 0.63658
| 85.480003
| 0.75087
| 5
| 2
| 4
| 0.75
| 11
| 0.086508
| 366.437256
| 0.001212
| 191.333572
| 0.005888
| 4.82697
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C9H10O/c1-3-4-8-5-7(2)6-9(8)10/h1,8H,2,4-6H2
|
KHAULIORVIARQX-UHFFFAOYSA-N
|
[C][=C][C][C][Branch1][Ring2][C][C][#C][C][=Branch1][C][=O][C][Ring1][=Branch2]
|
C=C1CC(CC#C)C(=O)C1
|
C=C1CCC(=O)C1
|
C9H10O
|
AAAAAAgAAAAAAAEAAAAAAAACAAAAACAAAAAAAJAAAAAAAAAAAAAABAAAAAAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAACEAAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAACAAEAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAA==
| 10
| 20
| 10
| 20
| 1
| 0
| 134.070007
| 1.545
| 17.07
| 0.392504
| 1
| 0
| 1
| 0.444444
| 7
| 0.00692
| 207.258377
| 0.000668
| 82.924812
| 0.002699
| 4.385224
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H23N3O2/c1-8-5-11(2,3-4-13)7-12(15,10(8)14)9(17)6-16/h8-10,16-17H,3,5-7,14-15H2,1-2H3
|
RXRGSTFWYRPDOT-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][C][C][Branch1][Ring2][C][C][#N][C][C][Branch1][C][N][Branch1][#Branch1][C][Branch1][C][O][C][O][C][Ring1][#C][N]
|
CC1CC(C)(CC#N)CC(N)(C(O)CO)C1N
|
C1CCCCC1
|
C12H23N3O2
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAABBAAAAIAAAAAAAgAAAAAAAAQAAAAAAAAhAAAAAAAAAAAAAAAAABAAIAAAAIAAAAAAAEAAAAABEAAAAAAAAABIAAAAAgAAAAAEgAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAgAABAAAACAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAEAAAAAAAAAAEAAAgAAQAAAAAAAAAAAAAAAAAAAAAgAAACAA==
| 17
| 40
| 17
| 40
| 1
| 0
| 241.179993
| -0.28572
| 116.290001
| 0.541748
| 5
| 4
| 3
| 0.916667
| 9
| 0.354442
| 317.362823
| 0.001037
| 179.215775
| 0.006358
| 5.142592
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C11H21NO5/c1-3-8-10(15)9(17-7-14)4-16-6-11(8,5-13)12-2/h7-10,12-13,15H,3-6H2,1-2H3
|
QQYWIKSZBUXQIH-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][C][O][C][Branch1][=N][C][O][C][C][Ring1][Branch2][Branch1][Ring1][C][O][N][C][O][C][=O]
|
CCC1C(O)C(COCC1(CO)NC)OC=O
|
C1CCCOCC1
|
C11H21NO5
|
AAAAAAAAAAACAAEAAAAAAAAAAAAAAAAAAACAQAAAAAAAAACAQAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAEACADAIAAAAAAAAAAAAAAAQIAAAgAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAEgAAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAIAAAAAAAAACAAAAAAAAAAAAAAgAEAAAEAAAACAAAAAAAAAAAAABAAAAAAAAAAACAAAAAAAAAAAAABAAAAAAAAABAAAAAAAAAAAAADAgAAAAAAACAEAAAAAAAAAAAAAAAAAAg==
| 17
| 38
| 17
| 38
| 1
| 0
| 247.139999
| -1.1042
| 88.019997
| 0.534279
| 6
| 3
| 5
| 0.909091
| 11
| 0.161988
| 244.016296
| 0.000989
| 207.591476
| 0.006575
| 4.858365
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H11NO2/c9-4-1-3-6(4)8-5-2-7(3,5)10/h3-6,8-10H,1-2H2
|
CWZSBFSCXPLYFC-UHFFFAOYSA-N
|
[O][C][C][C][C][Ring1][Ring2][N][C][C][C][Ring1][=Branch1][Ring1][Ring1][O]
|
OC1CC2C1NC1CC21O
|
C1CC2C1NC1CC12
|
C7H11NO2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAAAAAEAAAAAAAAAAABAAAAAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAQAAAAABAAQAAAAAAAAAAAAAAIAAAAQAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 21
| 12
| 23
| 3
| 0
| 141.080002
| -1.1576
| 52.490002
| 0.39875
| 3
| 3
| 0
| 1
| 6
| 0.033914
| 196.045135
| 0.000824
| 142.911774
| 0.002913
| 5.280089
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H13NO2/c1-6(2,7)4-3-5(8)9/h3-4,7H2,1-2H3,(H,8,9)
|
FZNOWMWZNCOYIJ-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][Branch1][C][N][C][C][C][=Branch1][C][=O][O]
|
CC(C)(N)CCC(=O)O
|
C6H13NO2
|
AAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAIAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACQAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAIAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAMAAAQAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| null | null | null | null | 0
| 0
| 131.089996
| 0.5885
| 63.32
| 0.588784
| 2
| 2
| 3
| 0.833333
| 6
| 0.005013
| 104.115715
| 0.000684
| 70.983704
| 0.002293
| 2.243852
|
3235-46-9
|
4-amino-4-methylpentanoic acid;4-amino-4-methyl-pentanoic acid;4-amino-4-methyl-valeric acid;3235-46-9;NSC20667
|
4-amino-4-methylpentanoic acid
|
Meteorite
|
10.1016/B978-0-12-813325-5.00003-3
| 0train
|
|||
InChI=1S/C6H8N2O2/c7-2-5-1-6-8(3-5)10-4-9-6/h1,3H,2,4,7H2
|
BSHLPZFINCPFHZ-UHFFFAOYSA-N
|
[N][C][C][=C][N][O][C][O][C][Ring1][Branch1][=C][Ring1][Branch2]
|
NCC1=CN2OCOC2=C1
|
c1cc2n(c1)OCO2
|
C6H8N2O2
|
AAAAAAQAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAEAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAgCAAAAAECAAAAAAAAgAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQBAAAAAAAAAAAQCCAAIAACgAAIAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 18
| 11
| 19
| 2
| 1
| 140.059998
| -0.2747
| 49.41
| 0.583551
| 4
| 1
| 1
| 0.333333
| 8
| 0.006479
| 222.395905
| 0.000699
| 169.165268
| 0.002829
| 4.351881
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)
|
INWLQCZOYSRPNW-UHFFFAOYSA-N
|
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][C][C][C][C][N][Ring1][=Branch1][C]
|
Cc1cccc(C)c1N=C(O)C1CCCCN1C
|
C(=Nc1ccccc1)C1CCCCN1
|
C15H22N2O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAAAQAAAAAAACAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAACIAAAAAAAAAAAAAABAAAAECEAAAAAAAAAAAAAAgQkAAAAgAAAAEAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAIABCEAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAEAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAwAAAAAAAgA==
| 18
| 40
| 19
| 41
| 2
| 1
| 246.169998
| 3.37574
| 35.830002
| 0.64119
| 2
| 1
| 2
| 0.533333
|
##TITLE=Mepivacaine
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=NIST Mass Spectrometry Data Center, 1990.
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=96-88-8
##$NIST MASS SPEC NO=113842
##MOLFORM=C15 H22 N2 O
##MW=246
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=148
##FIRSTY=25
##MAXX=148
##MINX=14
##MAXY=9999
##MINY=22
##NPOINTS=57
##PEAK TABLE=(XY..XY)
14,25 27,84 28,286 29,65
30,66 32,47 39,172 40,45
41,255 42,986 43,78 44,225
50,22 51,85 52,63 53,106
54,93 55,264 56,124 57,77
63,41 65,151 66,32 67,78
68,278 69,32 70,1650 71,87
77,352 78,99 79,129 80,66
81,55 82,107 83,41 84,72
89,28 91,238 92,65 93,53
94,83 95,28 96,413 97,28
98,9999 99,678 103,85 104,59
105,98 106,45 117,27 118,69
119,44 120,114 121,42 132,27
148,28
##END=
| 12
| 0.703101
| 433.556854
| 0.00122
| 176.503494
| 0.006856
| 2.987907
|
34811-66-0;96-88-8;22801-44-1
|
N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide;N-(2,6-dimethylphenyl)-1-methyl-piperidine-2-carboxamide;N-(2,6-dimethylphenyl)-1-methyl-2-piperidinecarboxamide;N-(2,6-dimethylphenyl)-1-methyl-pipecolinamide;34811-66-0;96-88-8;22801-44-1;Spectrum3_001629;SPBio_001811;SpecPlus_000874;BSPBio_003297;KBioSS_001960;Spectrum_001480;C07528;Mepivacaine;Spectrum4_000596;Spectrum5_001354;KBio2_001960;KBioGR_001092;KBio2_004528;KBio2_007096;2',6'-Pipecoloxylidide, 1-methyl-, D-(-)-;D(-)-Mepivacaine;KBio1_001914;Spectrum2_001656;DivK1c_006970;KBio3_002517;(+-)-1-Methyl-2',6'-pipecoloxylidide;1-METHYL-2',6'-PIPECOLOXYLIDIDE;2',6'-Pipecoloxylidide, 1-methyl-;2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-methyl-;5-22-01-00223 (Beilstein Handbook Reference);BRN 0211230;EINECS 202-543-0;Mepivacaina [INN-Spanish];Mepivacainum [INN-Latin];N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide;N-Methyl-2-pipecolic acid, 2,6-dimethylanilide;N-Methyl-2-pipecolic acid, 2,6-xylidide;N-Methylhexahydro-2-picolinic acid, 2,6-dimethylanilide
|
N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide
|
NIST_Full
| 0train
|
||
InChI=1S/C8H9NS/c1-2-4-7-8(5-3-1)10-6-9-7/h1-2,6H,3-5H2
|
UEUXZVDCVRRXRL-UHFFFAOYSA-N
|
[C][C][C][=C][Branch1][=Branch1][C][C][=C][Ring1][#Branch1][N][=C][S][Ring1][Branch2]
|
C1CC2=C(CC=C1)N=CS2
|
C1=CCc2ncsc2CC1
|
C8H9NS
|
AAAAAAAEBAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAACAAAAAAAAAAgAAAAAAAAAAAEAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAIAAAAAAAAAQAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAEAAAAAAABAAAAAAAAA==
| 10
| 19
| 11
| 20
| 2
| 1
| 151.050003
| 2.188
| 12.89
| 0.517843
| 2
| 0
| 0
| 0.375
| 8
| 0.007707
| 249.515198
| 0.000739
| 115.137337
| 0.002809
| 3.413556
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H12O2/c1-2-8(10)6-4-3-5-7-9/h9H,2,4,6-7H2,1H3
|
SLLRLYSAEHTRKR-UHFFFAOYSA-N
|
[C][C][C][=Branch1][C][=O][C][C][C][#C][C][O]
|
CCC(=O)CCC#CCO
|
C8H12O2
|
AAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAIAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAACAAAEAAAAAAAAAAAAAAAAAAgAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 22
| 9
| 21
| 0
| 0
| 140.080002
| 0.7414
| 37.299999
| 0.586966
| 2
| 1
| 3
| 0.625
| 7
| 0.004414
| 150.37587
| 0.000638
| 84.339851
| 0.002698
| 2.900746
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C8H14N2/c9-6-4-7(6)1-5-2-8(7,10)3-5/h5-6H,1-4,9-10H2
|
RXHUUQFUCPVGCR-UHFFFAOYSA-N
|
[N][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1][Branch1][C][N][C][Ring1][Branch1]
|
NC1CC11CC2CC1(N)C2
|
C1C2CC1C1(CC1)C2
|
C8H14N2
|
AAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAABAAAAQAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEQAAAAAAAACAAAABAAAAAAACAAAAAAAAACAA==
| 10
| 24
| 12
| 26
| 4
| 0
| 138.119995
| 0.215
| 52.040001
| 0.502673
| 2
| 2
| 0
| 1
| 5
| 0.068126
| 195.434265
| 0.000828
| 95.967415
| 0.002599
| 5.675821
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C10H12N2O2/c1-6(13)8-4-2-3-7-5-11-10(12-7)9(8)14/h2-3,7-8H,4-5H2,1H3,(H,11,12)
|
KDZMCFWOBVMAIJ-UHFFFAOYSA-N
|
[C][C][=Branch1][C][=O][C][C][C][=C][C][C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Ring1][#Branch2][=O]
|
CC(=O)C1CC=CC2CNC(=N2)C1=O
|
O=C1CCC=CC2CNC1=N2
|
C10H12N2O2
|
AAAAAAAABAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAABAACAAAAAAAEAAAAAAAAAAAAAEAAAAAAAAAAAAgAAAAAAABAAAAAAAAABAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAIAAACAEIAAAAAAAAAAAQAAAoBAAAAAgAACAAAAAQAAQAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAEAgAAgAAgAAAAAAAAAAAAAAAAAAAAAA==
| 14
| 26
| 15
| 27
| 2
| 0
| 192.089996
| 0.0909
| 58.529999
| 0.472925
| 4
| 1
| 1
| 0.5
| 10
| 0.023417
| 344.031158
| 0.00094
| 181.859634
| 0.004879
| 5.417754
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H9N3O2/c6-5(7)1-4-2-8-10-3-9-4/h2,4H,1,3H2,(H3,6,7)
|
XBFIGOBNEXTPME-UHFFFAOYSA-N
|
[N][C][=Branch1][C][=N][C][C][O][C][O][N][=C][Ring1][=Branch1]
|
NC(=N)CC1OCON=C1
|
C1=NOCOC1
|
C5H9N3O2
|
AAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAQAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAAAAAAAAgAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAQAAAAAgAAAAAAAABAIAAAAAAAAAAAAAAAACAAgCAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 19
| 10
| 19
| 1
| 0
| 143.070007
| -0.32883
| 80.690002
| 0.409983
| 4
| 2
| 2
| 0.6
| 8
| 0.527053
| 156.972046
| 0.000879
| 140.428299
| 0.002861
| 5.026759
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H16BrN3O2/c1-3-13-8-5-7(9(17)6-16)11(14-4-2)15-10(8)12/h5,13,16H,3-4,6H2,1-2H3,(H,14,15)
|
ZMKWKUXEQCJOBV-UHFFFAOYSA-N
|
[C][C][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][=C][Branch1][Ring2][N][C][C][N][=C][Ring1][=N][Br]
|
CCNC1=CC(C(=O)CO)=C(NCC)N=C1Br
|
c1ccncc1
|
C11H16BrN3O2
|
ACIAAAAAAAAAAAEAAAAAAIAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAABAAAAEAAAAAAAAAAIAAABAAAAAAAAgAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAEAAQAAAAAAAAAAAQAAAAAAAAAAAAAACAAAAEAAABAAAAAAAQQAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAACAAAAAAAEAACAAAABAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAgAAAAAQAAAACAAAAAAAAAAA==
| 17
| 33
| 17
| 33
| 1
| 1
| 301.040009
| 1.8827
| 74.25
| 0.552533
| 5
| 3
| 6
| 0.454545
| 12
| 0.023831
| 468.274628
| 0.001116
| 229.259033
| 0.00683
| 3.004373
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C11H14O4/c1-7(12)8-5-6-9(13-2)11(15-4)10(8)14-3/h5-6H,1-4H3
|
PKNAATJMQOUREZ-UHFFFAOYSA-N
|
[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C]
|
COc1ccc(C(C)=O)c(OC)c1OC
|
c1ccccc1
|
C11H14O4
|
AAAAAAAAAAAIAABAAAAAAAAAAAACAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAABAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAgAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAQAAAAAAAAAgAAAAAgAAAAAAAABASAAAAAAAAAAA==
| 15
| 29
| 15
| 29
| 1
| 1
| 210.089996
| 1.915
| 44.759998
| 0.711988
| 4
| 0
| 4
| 0.363636
|
##TITLE=2',3',4' Trimethoxyacetophenone
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-7523
##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=13909-73-4
##$NIST MASS SPEC NO=238539
##MOLFORM=C11 H14 O4
##MW=210
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=212
##FIRSTY=30
##MAXX=212
##MINX=14
##MAXY=9999
##MINY=10
##NPOINTS=136
##PEAK TABLE=(XY..XY)
14,30 15,559 18,10 26,30
27,129 28,199 29,80 30,10
31,20 37,50 38,299 39,389
40,30 41,60 42,50 43,2499
44,60 45,60 49,40 50,259
51,329 52,149 53,339 54,30
55,80 56,10 57,10 59,40
61,50 62,99 63,189 64,109
65,259 66,339 67,70 68,20
69,50 73,10 74,50 75,109
76,139 77,529 78,239 79,249
80,90 81,199 82,40 83,40
85,10 89,30 90,50 91,149
92,249 93,179 94,349 95,369
96,70 97,179 98,30 101,10
103,30 104,60 105,119 106,309
107,299 108,90 109,469 110,80
111,20 117,20 118,20 119,90
120,199 121,319 122,349 123,229
124,189 125,99 126,10 131,30
132,30 133,60 134,369 135,429
136,99 137,819 138,119 139,209
140,20 145,20 146,10 147,30
148,40 149,289 150,199 151,969
152,1609 153,259 154,50 159,10
160,10 161,30 162,269 163,139
164,99 165,439 166,99 167,279
168,30 169,10 175,10 176,10
177,529 178,70 179,279 180,499
181,219 182,30 183,10 187,10
189,10 190,10 191,50 192,419
193,629 194,90 195,9999 196,1139
197,149 198,10 207,10 208,10
209,99 210,3869 211,489 212,60
##END=
| 9
| 0.362866
| 371.095825
| 0.001245
| 186.529327
| 0.005294
| 1.786392
|
13909-73-4
|
1-(2,3,4-trimethoxyphenyl)ethanone;13909-73-4;2′,3′,4′-Trimethoxyacetophenone;SBB008574;1-[2,3,4-tris(methyloxy)phenyl]ethanone;EINECS 237-678-4;ZINC00056494;NSC68811;Ethanone, 1-(2,3,4-trimethoxyphenyl)-;2',3',4'-Trimethoxyacetophenone;AI3-10562;InChI=1/C11H14O4/c1-7(12)8-5-6-9(13-2)11(15-4)10(8)14-3/h5-6H,1-4H;2',3',4' Trimethoxyacetophenone;FR-2279;NSC 68811;2,3,4-Trimethoxyacetophenone;189812_ALDRICH
|
1-(2,3,4-trimethoxyphenyl)ethanone
|
NIST_Full
| 0train
|
||
InChI=1S/C6H9N3O/c1-3-5-4-9(2)6(7-5)8-10/h3-4,10H,1H2,2H3,(H,7,8)
|
VGFPQOPKKRZAAR-UHFFFAOYSA-N
|
[C][N][C][=C][Branch1][#Branch1][N][C][Ring1][Branch1][=N][O][C][=C]
|
CN1C=C(NC1=NO)C=C
|
N=c1[nH]cc[nH]1
|
C6H9N3O
|
AAAAAAACAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAgAAAAAAAABAAAAAAAAAAAAEACAAAAAAAAEAAAAAAAAAAACAAAAAAAAAAAABAAAAAIACAAAAAAAAAIIAAAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAgAAAAAAAAQAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAABAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 19
| 10
| 19
| 1
| 1
| 139.070007
| 0.2861
| 53.310001
| 0.426029
| 3
| 2
| 1
| 0.166667
| 9
| 0.004704
| 241.141006
| 0.000802
| 138.340332
| 0.002825
| 4.318813
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H13N3/c1-7(9-5-8)4-6(7)10-2-3-10/h5-6H,2-4H2,1H3,(H2,8,9)
|
JGCVCROFUVZSGK-UHFFFAOYSA-N
|
[C][C][Branch1][#Branch2][C][C][Ring1][Ring1][N][C][C][Ring1][Ring1][N][C][=N]
|
CC1(CC1N1CC1)NC=N
|
C1CC1N1CC1
|
C7H13N3
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAACAAAAAAAAAgAFAAAAAAAIAAAAAAAAAIgAAAAAAAAAAAABAAAAAAECAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 23
| 11
| 24
| 2
| 0
| 139.110001
| 0.02967
| 38.889999
| 0.328761
| 2
| 2
| 3
| 0.857143
| 6
| 0.013108
| 164.234161
| 0.000736
| 115.408752
| 0.002728
| 4.87434
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H19N3O2/c1-4-10(13-5-2)12(3)11(8-16)14-9-17-7-6-15-12/h1,8-11,13,15H,5-7H2,2-3H3
|
QQAWQNMIILIBPI-UHFFFAOYSA-N
|
[C][C][N][C][Branch1][Ring1][C][#C][C][Branch1][C][C][N][C][C][O][C][=N][C][Ring1][=Branch2][C][=O]
|
CCNC(C#C)C1(C)NCCOC=NC1C=O
|
C1=NCCNCCO1
|
C12H19N3O2
|
AgAAAAAAAAAAAgEAAAAAAAAAAwAIAAAAAAAAAAAAAAAAAAAAQAACAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAABAEABABAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAAAABAACEAAAEAAAEAAAAAQAAgAAAAAEgAABAAAAAQAAAEAAQAAAAAAAAAAAAAAAAAABCAAEAAAAAAAAAAAAAAAAAAABAAAAIAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACABAAAAAAAAAAAAAAQAAAAAAAAAAAgAAAAAAAAAAAAAAABAACAAAAAAABg==
| 17
| 36
| 17
| 36
| 1
| 0
| 237.149994
| -0.428
| 62.720001
| 0.514414
| 5
| 2
| 4
| 0.666667
| 10
| 0.093579
| 324.202667
| 0.001124
| 226.166901
| 0.006478
| 5.459835
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C9H16N6OS/c1-3-4(14-7(10)11)5-6(9(3,13)2-16)17-8(12)15-5/h3-4,16H,2,13H2,1H3,(H2,12,15)(H4,10,11,14)
|
CZXOYWVTTMSIQX-UHFFFAOYSA-N
|
[C][C][C][Branch1][#Branch1][N][=C][Branch1][C][N][N][C][=C][Branch1][=Branch2][S][C][=Branch1][C][=N][N][Ring1][=Branch1][C][Ring1][=N][Branch1][C][N][C][O]
|
CC1C(N=C(N)N)C2=C(SC(=N)N2)C1(N)CO
|
N=c1[nH]c2c(s1)CCC2
|
C9H16N6OS
|
AAAAAAAAAAACAAEAAAAAAAAQAAAEAAAQAAAAQAEAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAABAEAQAACAAAAAAAIgAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAQAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAABAAAAAgAAAAAAAAAAAAAAAAAAAQAABAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAACAAAAAAABCAA==
| 17
| 33
| 18
| 34
| 2
| 1
| 256.109985
| -1.33383
| 150.289993
| 0.286661
| 5
| 6
| 2
| 0.555556
| 13
| 0.079782
| 507.829498
| 0.001167
| 235.482788
| 0.00669
| 5.26343
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H13NO2/c1-9-3-2-4-10-7-5-6(7)8/h2-3,6-7H,4-5,8H2,1H3
|
NYNHCURWRLDQQU-UHFFFAOYSA-N
|
[C][O][C][=C][C][O][C][C][C][Ring1][Ring1][N]
|
COC=CCOC1CC1N
|
C1CC1
|
C7H13NO2
|
AAAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAADAAAAAAAAAAAAAAAAAQAAAgAAAAgAAAAAAAAAAAEAAAAAAAAAAEAAAIAgAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAQAAAAABAAAAAAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAEAAAAABAAAAAAAAAAAAAgAAAAAAIAAAAAAAA==
| 10
| 23
| 10
| 23
| 1
| 0
| 143.089996
| 0.2627
| 44.48
| 0.574104
| 3
| 1
| 4
| 0.714286
| 8
| 0.337672
| 124.774513
| 0.000874
| 119.852882
| 0.002818
| 4.038135
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H10N2O/c1-2-7-3-5(9-7)4-8-6(7)10/h2,5,9H,1,3-4H2,(H,8,10)
|
RWARPHCBMRRJTP-UHFFFAOYSA-N
|
[C][=C][C][C][C][Branch1][#Branch1][C][N][C][Ring1][=Branch1][=O][N][Ring1][Branch2]
|
C=CC12CC(CNC1=O)N2
|
O=C1NCC2CC1N2
|
C7H10N2O
|
AAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgBAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAgAAAAAAAAAAAAABAAAgABAAAACAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAACAAACAAAAAAAAAAAAAgAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAQAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAAEAAAAAAAAAAAA==
| 10
| 20
| 11
| 21
| 3
| 0
| 138.080002
| -0.5971
| 41.130001
| 0.475106
| 2
| 2
| 1
| 0.571429
| 8
| 0.521185
| 203.651642
| 0.000881
| 151.764893
| 0.002974
| 5.621477
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H30N4/c1-3-9-16-12(4-2)10(5-7-13)11(15)6-8-14/h10-12,16H,3-9,13-15H2,1-2H3
|
VSYQXZIILFSTMY-UHFFFAOYSA-N
|
[C][C][C][N][C][Branch1][Ring1][C][C][C][Branch1][Ring2][C][C][N][C][Branch1][C][N][C][C][N]
|
CCCNC(CC)C(CCN)C(N)CCN
|
C12H30N4
|
AgAAEAAAAAAAABECAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAAAAAAAAACAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAIAAAAAEAEBABAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAABAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAQAAAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 16
| 46
| 15
| 45
| 0
| 0
| 230.25
| 0.4057
| 90.089996
| 0.437328
| 4
| 4
| 10
| 1
| 6
| 0.035052
| 151.954193
| 0.000934
| 144.993713
| 0.005673
| 4.008259
|
GDB17_50M_Random_Sample_100k
| 0train
|
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