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values | split
class label 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C11H24N4O/c1-4-13-10(8-14-16)11(9-15(11)3)6-5-7-12-2/h8,10,12-13,16H,4-7,9H2,1-3H3
|
CINFGBOFVCKGJO-UHFFFAOYSA-N
|
[C][C][N][C][Branch1][Ring2][C][=N][O][C][Branch1][=Branch1][C][C][C][N][C][C][N][Ring1][Branch2][C]
|
CCNC(C=NO)C1(CCCNC)CN1C
|
C1CN1
|
C11H24N4O
|
AgAAAAAAAAAAAAEAAAAAAAAEAAAIAAAAAAAAAAAAAAAAAAAAQAIAAAAAgCAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAIAABAAAAAKAAAAAAAAEAACIAAAAAAgAAAAAAAEAAAAECAAAAAAAAAAAAAAAAAAAAAEgEAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAEAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAACAAAAAAABIAEAAAAAAAAAAAAAAAAAAAAAAAEAAAIAAAAAAAAAAAAAACAAAAAAAAA==
| 16
| 40
| 16
| 40
| 1
| 0
| 228.199997
| 0.1083
| 59.66
| 0.181372
| 5
| 3
| 8
| 0.909091
| 9
| 0.072411
| 234.02446
| 0.001045
| 196.663879
| 0.005875
| 4.740711
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H8N2OS/c7-3-1-8-5-4(9)2-10-6(3)5/h2-3,8-9H,1,7H2
|
MJXVOAQVOFMOGS-UHFFFAOYSA-N
|
[N][C][C][N][C][=C][Ring1][Branch1][S][C][=C][Ring1][Branch1][O]
|
NC1CNC2=C1SC=C2O
|
c1cc2c(s1)CCN2
|
C6H8N2OS
|
AAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAEIEAAAAAAAAAAAAAAARAAAAgAAAAAAAgAAAAACAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAgAAEAAAAAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAACEAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 18
| 11
| 19
| 2
| 1
| 156.039993
| 0.879
| 58.279999
| 0.522285
| 4
| 3
| 0
| 0.333333
| 7
| 0.006523
| 258.250549
| 0.000696
| 142.951126
| 0.002793
| 4.257996
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H16O4/c1-8-5-10-7-13-4-3-11(8,15-10)14-9(2)6-12/h5-6,9-10H,3-4,7H2,1-2H3
|
OCIKNGRCBJSVKD-UHFFFAOYSA-N
|
[C][C][Branch2][Ring1][C][O][C][C][C][O][C][C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][Ring1][=Branch2][C][C][=O]
|
CC(OC12CCOCC(O1)C=C2C)C=O
|
C1=CC2COCCC1O2
|
C11H16O4
|
AgAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAIIAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAEAAIAAAAAAABAAAAAAAAAAAABAEAAADAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAAAAAAAQEAAAEAAAAAAAAAQAAgAAAAAEkAAAAAAAAAEAQAAABQAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAQAAAAACAgAIAAAACAAAAAAAAAAAAAAgAAAAAA==
| 15
| 31
| 16
| 32
| 2
| 0
| 212.100006
| 1.0521
| 44.759998
| 0.517916
| 4
| 0
| 3
| 0.727273
| 8
| 0.106234
| 286.3125
| 0.000977
| 192.718796
| 0.005744
| 5.636158
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H10N2O/c1-3-6(4-9)8-5(2)7/h1,6,9H,4H2,2H3,(H2,7,8)
|
PLGIINONDXEXGB-UHFFFAOYSA-N
|
[C][C][=Branch1][C][=N][N][C][Branch1][Ring1][C][O][C][#C]
|
CC(=N)NC(CO)C#C
|
C6H10N2O
|
AgAAAAAQAAAAAAEAAAAgAAAAAAAAAQAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAKAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAABAACAAgAAAAAEAAAAAAAAIAAAAAAgAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 9
| 19
| 8
| 18
| 0
| 0
| 126.080002
| -0.43273
| 56.110001
| 0.266915
| 2
| 3
| 2
| 0.5
| 7
| 0.004361
| 136.483505
| 0.000671
| 96.196228
| 0.00221
| 4.512948
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C13H24N4/c1-3-12-6-13(11(9(12)2)16-7-12)10(14)4-5-15-8-17-13/h8-11,16H,3-7,14H2,1-2H3,(H,15,17)
|
FSVRHSSPICTIKL-UHFFFAOYSA-N
|
[C][C][C][C][N][C][Branch1][Branch1][C][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][N][=C][N][C][C][C][Ring1][Branch2][N]
|
CCC12CNC(C1C)C1(C2)N=CNCCC1N
|
C1=NC2(CCCN1)CC1CNC2C1
|
C13H24N4
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAYAADAAAAAAAAAAAEAAAAAAAAAIAAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAEAAAABAAAAAAEEAgAAAAAEgAAAAAAAAQAgAAAAAgIAAAAAAAAAAACAAAAAAAAACAAIAAAgAAAAAAAAAAAIAAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAgAAAEAAAAAAgAAAAAABAAAQAAAAAQAACAAAABAAA==
| 17
| 41
| 19
| 43
| 3
| 0
| 236.199997
| 0.4821
| 62.439999
| 0.620463
| 4
| 3
| 1
| 0.923077
| 9
| 3.440043
| 342.311157
| 0.001139
| 208.961136
| 0.007016
| 6.80683
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H13NO/c1-7-4-2-3-5-8(6-9)10-7/h4-5H,2-3,6,9H2,1H3
|
QSEPPAQWVMHRPH-UHFFFAOYSA-N
|
[C][C][=C][C][C][C][=C][Branch1][Ring1][C][N][O][Ring1][=Branch2]
|
CC1=CCCC=C(CN)O1
|
C1=COC=CCC1
|
C8H13NO
|
QAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAACAAAEAAAAAAAAAgAAAIAAAAAAAAAgAAAQAAAAAAAAAIAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAEAAAQAAAAIAAAAAQAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAAA==
| 10
| 23
| 10
| 23
| 1
| 0
| 139.100006
| 1.5432
| 35.25
| 0.597747
| 2
| 1
| 1
| 0.5
| 6
| 0.007079
| 170.096405
| 0.000822
| 107.323555
| 0.002736
| 3.743965
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C14H26N2O/c1-8(2)10-7-6-9(3)11(10)12-13(16-17)14(4,5)15-12/h8-12,15,17H,6-7H2,1-5H3
|
DUFIXEQVYYOVEW-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][Ring1][=Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][=N][O]
|
CC(C)C1CCC(C)C1C1NC(C)(C)C1=NO
|
N=C1CNC1C1CCCC1
|
C14H26N2O
|
AgAAAAAAACAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAIAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAABAAAAIABAAEAAAAAAAIAAAAAAAEAAAAAAAAACAEAAACAAAAAAAAASAAgAAAAAEgAAAAAAAAQAAgAACAAAAAAAAAAAAAAAACAABAAAACAAIAAAAAAAEBAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 17
| 43
| 18
| 44
| 2
| 0
| 238.199997
| 2.8853
| 44.619999
| 0.573699
| 3
| 2
| 2
| 0.928571
| 9
| 3.575547
| 322.183899
| 0.00104
| 168.843338
| 0.006118
| 4.561188
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C11H15NO4S/c1-11(16)5(13)2-4-6(10(11)15)9-7(8(4)14)12-3-17-9/h3-6,8,10,13-16H,2H2,1H3
|
WMYOSKGQDLSWTI-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][C][Branch1][C][O][C][C][C][Branch1][C][O][C][=C][Branch1][=Branch1][S][C][=N][Ring1][Branch1][C][Ring1][=Branch2][C][Ring1][#C][O]
|
CC1(O)C(O)CC2C(O)C3=C(SC=N3)C2C1O
|
c1nc2c(s1)C1CCCCC1C2
|
C11H15NO4S
|
AAAAAAAABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAABBAQAAAAAAACAAAAAAAAAAAAAABAAAAAIAAQAAAAAAAAAAAAAAAEEAAAAAAAAAAAAAAAAgAAAAAEgAAEAgAAAAAAgAABAAAAAAAAQAAAAAAAAIABAAQAAAAAAAAAAAAABAAAAAABAAACBACAAAAAAAAAAAAAAAAgAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAQAAAAAAAAAAA==
| 17
| 32
| 19
| 34
| 3
| 1
| 257.070007
| -0.2336
| 93.809998
| 0.514786
| 6
| 4
| 0
| 0.727273
| 11
| 2.198771
| 446.434753
| 0.001124
| 229.516281
| 0.006856
| 5.037359
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C9H14O/c1-6-3-4-8-5-7(2)9(6)10-8/h6,8-9H,2-5H2,1H3
|
AXGDUHHKGAHDDD-UHFFFAOYSA-N
|
[C][C][C][C][C][C][C][=Branch1][C][=C][C][Ring1][Branch2][O][Ring1][=Branch1]
|
CC1CCC2CC(=C)C1O2
|
C=C1CC2CCCC1O2
|
C9H14O
|
AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIABAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAABAAAAAAAQAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAEAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAIAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAggAAAAAAAAAgAAAAAAAAAAAAAAAAAAAQ==
| 10
| 24
| 11
| 25
| 2
| 0
| 138.100006
| 2.13
| 9.23
| 0.465833
| 1
| 0
| 0
| 0.777778
| 6
| 0.360965
| 162.111206
| 0.000804
| 103.114288
| 0.002789
| 4.90979
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H10O2/c1-5-3-8(2)4-6(5)7(9)10-8/h6H,1,3-4H2,2H3
|
JKXBILYSAJCDBP-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][Branch2][C][=Branch1][C][=C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][=Branch2]
|
CC12CC(C(=C)C1)C(=O)O2
|
C=C1CC2CC1C(=O)O2
|
C8H10O2
|
AAAAAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABBAAAAAAAAAAAARAEAiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAMAAAAAAgAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAABAQAAAAAAAAAAABAABAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAIAA==
| 10
| 20
| 11
| 21
| 2
| 0
| 138.070007
| 1.2681
| 26.299999
| 0.371927
| 2
| 0
| 0
| 0.625
| 7
| 0.836918
| 199.297485
| 0.00084
| 113.679703
| 0.002835
| 5.265174
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H15NO2/c1-7(5-8)3-2-6(9)4-10-7/h6,9H,2-5,8H2,1H3
|
VKDSJVLTVCFQMW-UHFFFAOYSA-N
|
[C][C][Branch1][Ring1][C][N][C][C][C][Branch1][C][O][C][O][Ring1][=Branch2]
|
CC1(CN)CCC(O)CO1
|
C1CCOCC1
|
C7H15NO2
|
AAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAQAIAAAAAAAAAAAAAAAAAAAEAAAAAABAAgAAAAAAoQAAAAEgAAAAAAAAAAAAAAAAQIAAAAAAAAAAAAAAIABAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA==
| 10
| 25
| 10
| 25
| 1
| 0
| 145.110001
| -0.1249
| 55.48
| 0.540355
| 3
| 2
| 1
| 1
| 6
| 0.008471
| 108.173737
| 0.000635
| 115.663406
| 0.002711
| 4.058273
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H17N3O2/c1-4-7-12(5-2)10(16)9(14-6-3)11(17)15(12)8-13/h2,8-9,13-14H,4,6-7H2,1,3H3
|
BCICBFLKWBXMNO-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][Ring1][C][#C][N][Branch1][Ring1][C][=N][C][=Branch1][C][=O][C][Branch1][Ring2][N][C][C][C][Ring1][=N][=O]
|
CCCC1(C#C)N(C=N)C(=O)C(NCC)C1=O
|
O=C1CNC(=O)C1
|
C12H17N3O2
|
IAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAQAAABAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAQACAAAAABAAABABAAAAAAAAAAAAAAAAADCAAAAAAAAAAAAAAAAAgCACAAAAAAEAABAAAAAgAAAAAEgAgABAAAAAAABAAAQAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAEAAAAAAAgAAAAAAA==
| 17
| 34
| 17
| 34
| 1
| 0
| 235.130005
| 0.15497
| 73.260002
| 0.308305
| 4
| 2
| 5
| 0.583333
| 10
| 0.103369
| 385.702209
| 0.001057
| 225.147354
| 0.006412
| 4.810201
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H13N3O/c1-6(10)2-4(3-6)5(7)9-8/h4,10H,2-3,8H2,1H3,(H2,7,9)
|
OFVWEJKOVVCDQG-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][C][C][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=N][N][N]
|
CC1(O)CC(C1)C(=N)NN
|
C1CCC1
|
C6H13N3O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAQAACAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIAAACAAAAAAAAAAAAAAAEAAAAAAAEAAAAAAAAgAAAAAEgAAAAAAAQAAAAAABQAIAAAAAAAAAAAAAAAABAAAAAAAAAAAABAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 23
| 10
| 23
| 1
| 0
| 143.110001
| -0.41203
| 82.129997
| 0.174166
| 3
| 4
| 1
| 0.833333
| 7
| 0.007193
| 147.071915
| 0.000761
| 90.593346
| 0.002542
| 3.817522
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H17NO/c1-7(10)8(6-9-2)4-3-5-8/h7,9-10H,3-6H2,1-2H3
|
DIGODFJVZAVNGJ-UHFFFAOYSA-N
|
[C][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Branch1][C][C][O]
|
CNCC1(CCC1)C(C)O
|
C1CCC1
|
C8H17NO
|
AgAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAQAAAAAAAQAAAAEgAAAAAAAAAAAAAAAQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAACAAAABAAAA==
| 10
| 27
| 10
| 27
| 1
| 0
| 143.130005
| 0.7569
| 32.259998
| 0.610967
| 2
| 2
| 3
| 1
| 7
| 0.008994
| 107.825218
| 0.000607
| 78.967415
| 0.002401
| 3.581739
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H16N2/c1-4-7(9)6-8(3,10)5-2/h4-5,7H,1-2,6,9-10H2,3H3
|
YNPMSUBRURFNSG-UHFFFAOYSA-N
|
[C][C][Branch1][C][N][Branch1][Branch2][C][C][Branch1][C][N][C][=C][C][=C]
|
CC(N)(CC(N)C=C)C=C
|
C8H16N2
|
AgAAAAAAAAIAAgEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACABAAAACAAAAAAAAAAAEAAAAAAIAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAACAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAA==
| 10
| 26
| 9
| 25
| 0
| 0
| 140.130005
| 0.7932
| 52.040001
| 0.567227
| 2
| 2
| 4
| 0.5
| 5
| 0.00653
| 127.219284
| 0.000651
| 91.137337
| 0.002518
| 4.781221
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C7H10O3/c1-8-6-2-5(6)7-3-9-4-10-7/h3,5-6H,2,4H2,1H3
|
CCRSFKKXMQKRNZ-UHFFFAOYSA-N
|
[C][O][C][C][C][Ring1][Ring1][C][=C][O][C][O][Ring1][Branch1]
|
COC1CC1C1=COCO1
|
C1=C(C2CC2)OCO1
|
C7H10O3
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgKAAAAAAEAAAAAAAAAAAAAAAABAAAAAAAAAAAEAAACAACABAAAAAAAAAAAAQAAAAAAAAgAAAAAAAAAAAEAAAgAAAAAAAAAAAAgAAACAAgAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAQAAAAQAAAAAAAAIAAAABAAAQAAgAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 20
| 11
| 21
| 2
| 0
| 142.059998
| 0.867
| 27.690001
| 0.572123
| 3
| 0
| 2
| 0.714286
| 6
| 0.008456
| 164.234161
| 0.00065
| 135.624069
| 0.002858
| 4.424335
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H10N2/c1-4-5-7-8(2,6-9)10(7)3/h1,7H,5H2,2-3H3
|
LRWGSJQWHWEFEZ-UHFFFAOYSA-N
|
[C][N][C][Branch1][Ring2][C][C][#C][C][Ring1][=Branch1][Branch1][C][C][C][#N]
|
CN1C(CC#C)C1(C)C#N
|
C1CN1
|
C8H10N2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAgAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAACACAAAAAAEAAAAAAEAgAAAAAEgAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAABEAAAACAAAQAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAA==
| 10
| 20
| 10
| 20
| 1
| 0
| 134.080002
| 0.60598
| 26.799999
| 0.387732
| 2
| 0
| 1
| 0.625
| 7
| 0.006788
| 220.392548
| 0.000642
| 124.349861
| 0.0026
| 5.195533
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H11NO2S/c1-6(2)5-3-4-9(5,7)8/h5H,3-4H2,1-2H3
|
ICTPOWSCUURMQA-UHFFFAOYSA-N
|
[C][N][Branch1][C][C][C][C][C][S][Ring1][Ring2][=Branch1][C][=O][=O]
|
CN(C)C1CCS1(=O)=O
|
O=S1(=O)CCC1
|
C5H11NO2S
|
AAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAEAAAAACAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAgAAAAAAAAAIAAgAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAA==
| 9
| 20
| 9
| 20
| 1
| 0
| 149.050003
| -0.3074
| 37.380001
| 0.513101
| 3
| 0
| 1
| 1
| 6
| 0.005485
| 195.00354
| 0.000645
| 123.591476
| 0.001992
| 4.222841
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H14N2/c1-9-8-2-6(3-8)4-10-5-7(8)10/h6-7,9H,2-5H2,1H3
|
MOIRHKKVYIRSFL-UHFFFAOYSA-N
|
[C][N][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][N][C][C][Ring1][Branch2][Ring1][Ring1]
|
CNC12CC(C1)CN1CC21
|
C1C2CC1C1CN1C2
|
C8H14N2
|
AAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAgAAAAAAAAAEAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAQ==
| 10
| 24
| 12
| 26
| 4
| 0
| 138.119995
| 0.0524
| 15.04
| 0.515032
| 2
| 1
| 1
| 1
| 6
| 0.042096
| 172.096405
| 0.000802
| 123.408752
| 0.002758
| 5.123946
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H13N/c1-6-3-7(2)8-4-9(8)10-5-6/h3,8-10H,1,4-5H2,2H3
|
JUITUORONTWGCP-UHFFFAOYSA-N
|
[C][C][=C][C][=Branch1][C][=C][C][N][C][C][C][Ring1][=Branch2][Ring1][Ring1]
|
CC1=CC(=C)CNC2CC12
|
C=C1C=CC2CC2NC1
|
C9H13N
|
AAAAAggAAAAAABAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAACAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAEAAAAAgAAAAAAAAAAgAAAAAAkAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAQAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAACAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 23
| 11
| 24
| 2
| 0
| 135.100006
| 1.4806
| 12.03
| 0.530232
| 1
| 1
| 0
| 0.555556
| 7
| 0.011115
| 202.773804
| 0.000713
| 99.722298
| 0.002772
| 4.672804
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H19NO4/c1-8-3-4-10(13-6-14)9-5-16-7-17-12(8,2)11(9)15/h6,8-10H,3-5,7H2,1-2H3,(H,13,14)
|
HRBACHNJBBFOCP-UHFFFAOYSA-N
|
[C][C][C][C][C][Branch1][Ring2][N][C][=O][C][C][O][C][O][C][Ring1][=N][Branch1][C][C][C][Ring1][Branch2][=O]
|
CC1CCC(NC=O)C2COCOC1(C)C2=O
|
O=C1C2CCCCC1OCOC2
|
C12H19NO4
|
AAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAEAAAAAAAAAAQAAAAAAAABAAAAAAAAAAAAAAAAAAAAACAACAAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAEQAABIAAAAAAAAAAIAIAAAAAgAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAoAAAAAEgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAABAAABCAAIAAAIAAAABAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAACAAAAAAAAAAAAAAAABAAAAAAIBAAAAAAAAAACAAAAAAAAAAAAAAAAAQAAg==
| 17
| 36
| 18
| 37
| 2
| 0
| 241.130005
| 0.4792
| 64.629997
| 0.714113
| 4
| 1
| 2
| 0.833333
| 10
| 0.397437
| 330.467316
| 0.001148
| 217.176437
| 0.00686
| 5.353298
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H12O2/c1-3-8-5-4-7(2,10-8)6-9-8/h4-5H,3,6H2,1-2H3
|
DIXLHZIRNFUDFL-UHFFFAOYSA-N
|
[C][C][C][O][C][C][Branch1][C][C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][Ring1][Branch2]
|
CCC12OCC(C)(O1)C=C2
|
C1=CC2OCC1O2
|
C8H12O2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAIQAAAAAAAAAIAAAAAAAAAAEAAAAAAAAAAAAAAAAIAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAABAAAAAAAAAAAgAAAAAAAAAEAAAAAAAAACAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAABAAAAAAAAIAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 22
| 11
| 23
| 2
| 0
| 140.080002
| 1.468
| 18.459999
| 0.51333
| 2
| 0
| 1
| 0.75
| 5
| 0.017446
| 187.696609
| 0.00074
| 121.019547
| 0.00283
| 5.839451
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)
|
PHPUXYRXPHEJDF-UHFFFAOYSA-N
|
[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2]
|
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(O)=Nc3ccccc32)cc1
|
C1=Nc2ccccc2C1(c1ccccc1)c1ccccc1
|
C24H19NO5
|
AAAAAAABAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAEAAAAAAAAAAGAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAABAAAAQCAAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAIAAAAEAAAAAAAAAAAIACAAAEgAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAABAAAAAAAIAAAABAAAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAgBAAACAAAAAAIAAAAAAAAAAAgAAAAAgAAAAAAAAABAAAEAACAAAAA==
| 30
| 49
| 33
| 52
| 4
| 3
| 401.130005
| 4.4732
| 85.190002
| 0.514867
| 5
| 1
| 4
| 0.125
|
##TITLE=Oxyphenisatin Acetate
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Finnigan MAT: Toxicological Library (LIBR-TX)
##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=115-33-3
##$NIST MASS SPEC NO=120882
##MOLFORM=C24 H19 N O5
##MW=401
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=42
##LASTX=402
##FIRSTY=297
##MAXX=402
##MINX=42
##MAXY=9999
##MINY=92
##NPOINTS=47
##PEAK TABLE=(XY..XY)
42,297 43,2399 55,173 139,101
166,300 167,298 168,104 195,210
196,1713 197,479 199,206 211,101
215,99 222,96 223,482 224,611
225,95 228,94 230,93 233,92
241,107 242,106 257,206 258,302
259,204 260,204 270,196 271,195
272,711 273,194 280,100 288,6907
289,1895 290,296 299,188 300,300
317,9999 318,1923 319,295 330,399
331,99 359,4498 360,910 361,98
400,499 401,2486 402,700
##END=
| 13
| 27,860.875
| 1,087.473633
| 0.00237
| 233.666656
| 0.014734
| 2.654558
|
115-33-3;8055-09-2
|
[4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate;[4-[3-(4-acetoxyphenyl)-2-oxo-indolin-3-yl]phenyl] acetate;acetic acid [4-[3-(4-acetoxyphenyl)-2-oxo-3-indolinyl]phenyl] ester;acetic acid [4-[3-(4-acetoxyphenyl)-2-keto-indolin-3-yl]phenyl] ester;[4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] ethanoate;115-33-3;8055-09-2;NSC117186;2-Indolinone, 3,3-bis(p-hydroxyphenyl)-, diacetate (ester) (8CI);2H-Indol-2-one, 3,3-bis(4-(acetyloxy)phenyl)-1,3-dihydro-;Bisatinum;Diphesatinum;EINECS 204-083-6;Endophenolphthalein;NSC 117186;NSC 59687;Oxyphenisatin Acetate [USAN];Oxyphenisatine di(acetate);Phenlaxinum;Purgophen (VAN);2-Indolinone, 3,3-bis(p-hydroxyphenyl)-, diacetate (ester);2H-Indol-2-one, 3,3-bis[4-(acetyloxy)phenyl]-1,3-dihydro-;3,3-Bis(p-acetoxyphenyl)-2-indolinone;3,3-Bis(p-acetoxyphenyl)oxindole;3,3-Bis(p-hydroxyphenyl)-2-indolinone diacetate;3,3-Bis(p-hydroxyphenyl)-2-indolinone diacetate (ester);4,4'-Diacetoxydiphenylisatin;Acelax;Acetalax;Acetophenolisatin;Bisatin;Brocatine;Cirotyl;Contax;Darmoletten;Diacetoxydiphenylisatin;Diacetyl bis(hydroxyphenyl)isatin;Diacetyl bis(p-hydroxyphenyl)isatin;Diacetyldihydroxydiphenylisatin;Diacetyldioxyphenylisatin;Diacetyldiphenolisatin;Diphesatin;Diphesatine;Eulaxin;Isacen;Isalax;Isaphen;Isaphenin;Isatin, O,O'-diacetyldiphenol-;Isocrin;Izafenin;LA 96;Laxo-Isatin;Laxocol;Lenavac;Lisagal;NSC59687;Oxindole, 3,3'-bis(p-hydroxyphenyl)-, diacetate;Oxyphenisatin Acetate;Oxyphenisatinacetate;Promassolax;Prulet;Prulet Liquitab;Puragaceen;Purgaceen;Sanapert;Tete-Lax;NCGC00159420-02;AIDS159920;D05320;2-Indolinone, 3, 3-bis(p-hydroxyphenyl)-, diacetate (ester);2H-Indol-2-one, {3,3-bis[4-(acetyloxy)phenyl]-1,3-dihydro-};NCGC00159420-03;3, 3-Bis(p-acetoxyphenyl)oxindole;3, 3-Bis(p-hydroxyphenyl)-2-indolinone diacetate;3, 3-Bis(p-hydroxyphenyl)-2-indolinone diacetate (ester);4, 4'-Diacetoxydiphenylisatin;4-(3-(4-(Acetyloxy)phenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl)phenyl acetate;Isocrin (TN);(2-oxo-2,3-dihydro-1H-indole-3,3-diyl)dibenzene-4,1-diyl diacetate;CBDivE_014318;3, 3-Bis(p-acetoxyphenyl)-2-indolinone;ZINC03831258;AIDS-159920;3,3-Bis(4-acetoxyphenyl)oxindole;Oxyphenisatin acetate (USAN)
|
[4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate
|
NIST_Full
| 0train
|
||
InChI=1S/C6H7N3O/c7-6-8-4-2-1-3-5(4)9(6)10/h1,3,10H,2H2,(H2,7,8)
|
MUDXDNWCVWQURH-UHFFFAOYSA-N
|
[N][C][=N][C][=C][Branch1][=Branch1][C][=C][C][Ring1][Branch1][N][Ring1][Branch2][O]
|
NC1=NC2=C(C=CC2)N1O
|
C1=Cc2[nH]cnc2C1
|
C6H7N3O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAABCAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAECAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAEACAAAAAAAAAAAAAAAAAACAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAEAAgAAAAAABAAAEAAAAAAAAAAAAAAAAA==
| 10
| 17
| 11
| 18
| 2
| 1
| 137.059998
| 0.2719
| 64.07
| 0.504347
| 4
| 2
| 0
| 0.166667
| 8
| 0.006447
| 344.365173
| 0.000794
| 154.534927
| 0.002836
| 3.821271
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H17N3O3/c1-6-2-8(15)16-11-5-14-3-7(11)9(13)17-10(6,11)4-12/h6-7,13-14H,2-5,12H2,1H3
|
JQXYFFHWERFQKR-UHFFFAOYSA-N
|
[C][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][Ring1][Branch1][C][=Branch1][C][=N][O][C][Ring1][=C][Ring1][=Branch2][C][N]
|
CC1CC(=O)OC23CNCC2C(=N)OC13CN
|
N=C1OC2CCC(=O)OC23CNCC13
|
C11H17N3O3
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAACgJAAAAQAAAAABAAABAAAAAAAAAAAAQAAAAAAAIAAAEAAAAAAAAAAAAAAAAAIAAAAABCAAQAABAEAAAEAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAQgAAAAAAgAAAAAEgAAAgAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAQAADAAAAAAAABAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAQAAA==
| 17
| 34
| 19
| 36
| 3
| 0
| 239.130005
| -0.76743
| 97.43
| 0.522116
| 6
| 3
| 1
| 0.818182
| 9
| 0.840772
| 399.422882
| 0.001093
| 249.93483
| 0.006716
| 5.665759
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C11H21N3O3/c1-3-17-6-8(16-2)4-9-10(14-7-15)5-13-11(9)12/h7-10H,3-6H2,1-2H3,(H2,12,13)(H,14,15)
|
HCRRWGUETQOIJQ-UHFFFAOYSA-N
|
[C][C][O][C][C][Branch1][#C][C][C][C][Branch1][#Branch1][C][N][=C][Ring1][Branch1][N][N][C][=O][O][C]
|
CCOCC(CC1C(CN=C1N)NC=O)OC
|
C1=NCCC1
|
C11H21N3O3
|
AgAAAAAAAAAAAAEAAABAIABAAAAAAAAAAAAAAAAAAAAQAAAAQAAAAQAAAAAAAAAEAAAAAAAQAAAAAAAAACAAAAAAAEAAAAAAAIAAAAAAAAAABAAQAADAAAAAAAAAAAIAAAAAAAAACAAAAgAAAAACEAAAAEAAAAAAAAAAAAAQAAgAAAAQAgAAAAAAAAAAAAAAIQAIAAAAAAAAAEAAAAAAAAAABAAAAAAAgAAAABAIAAgAAAAAAAACAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAgAQAAA==
| 17
| 38
| 17
| 38
| 1
| 0
| 243.160004
| -0.4704
| 85.940002
| 0.564275
| 5
| 2
| 8
| 0.818182
| 12
| 0.039638
| 270.687256
| 0.001061
| 216.692963
| 0.006741
| 4.574111
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H4ClNOS/c9-7-3-1-6(2-4-7)8(11)10-5-12/h1-4H
|
OTZBZZNWOAIAEN-UHFFFAOYSA-N
|
[O][=C][Branch1][Ring2][N][=C][=S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
O=C(N=C=S)c1ccc(Cl)cc1
|
c1ccccc1
|
C8H4ClNOS
|
AAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAAABAAAAAAAIBAAAAAAAAAAAIAAAQAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAEAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAACAACgAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAEAAAAAAAAAAAAAAAAAA==
| 12
| 16
| 12
| 16
| 1
| 1
| 196.970001
| 2.583
| 29.43
| 0.511703
| 2
| 0
| 1
| 0
|
##TITLE=4-Chlorobenzoyl isothiocyanate
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=NIST Mass Spectrometry Data Center
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=16794-67-5
##$NIST MASS SPEC NO=343302
##MOLFORM=C8 H4 Cl N O S
##MW=197
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=12
##LASTX=199
##FIRSTY=20
##MAXX=199
##MINX=12
##MAXY=9999
##MINY=10
##NPOINTS=71
##PEAK TABLE=(XY..XY)
12,20 25,30 26,80 27,90
32,260 33,10 34,10 35,40
36,70 37,370 38,420 39,100
44,110 46,10 47,30 48,30
49,280 50,2182 51,681 52,50
53,80 54,20 55,70 56,20
58,611 59,40 60,110 61,250
62,120 63,130 64,30 68,10
70,40 71,10 72,70 73,360
74,1201 75,3653 76,811 77,70
81,10 83,10 84,130 85,420
86,160 87,160 88,20 90,10
98,10 99,20 100,10 101,10
102,50 104,70 105,10 108,20
109,30 111,4904 112,380 113,1611
114,100 133,10 134,10 137,70
139,9999 140,841 141,3183 142,230
143,10 197,70 199,20
##END=
| 9
| 0.257579
| 340.580414
| 0.000945
| 133.921967
| 0.00342
| 2.333516
|
16794-67-5
|
4-chlorobenzoyl isothiocyanate;(4-chlorophenyl)-isothiocyanatomethanone;(4-chlorophenyl)-isothiocyanato-methanone;16794-67-5;NSC29260;ZINC01652070;T5225160
|
4-chlorobenzoyl isothiocyanate
|
NIST_Full
| 0train
|
||
InChI=1S/C6H10N2O2/c1-6(10)3-4(6)5(9)8-7-2/h4,10H,2-3H2,1H3,(H,8,9)
|
TVJNSRGIAJEDRT-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][N][=C]
|
CC1(O)CC1C(=O)NN=C
|
C1CC1
|
C6H10N2O2
|
AAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAgAACAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAACAAAEAAAAAAgAAAAAAAAAgABAAAEgAAAAAAAAAAAAAABQAAAAAAAAAAAAAAAAAABEAAgAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAgAAAAAAAAAAAA==
| 10
| 20
| 10
| 20
| 1
| 0
| 142.070007
| -0.5109
| 61.689999
| 0.402639
| 3
| 2
| 2
| 0.666667
| 7
| 0.005952
| 186.186844
| 0.000723
| 126.349861
| 0.002725
| 4.302609
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H16N2O/c1-2-7(6-9)10-5-3-4-8/h3,5,7H,2,4,6,8-9H2,1H3
|
LXHDASLXBXQGGL-UHFFFAOYSA-N
|
[C][C][C][Branch1][Ring1][C][N][O][C][=C][C][N]
|
CCC(CN)OC=CCN
|
C7H16N2O
|
AgAAAAAAAAAAAAEAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAACAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAADAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAIAQAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAAQAAAAAAA==
| 10
| 26
| 9
| 25
| 0
| 0
| 144.130005
| 0.2127
| 61.27
| 0.542234
| 3
| 2
| 5
| 0.714286
| 8
| 0.004219
| 89.606895
| 0.000662
| 98.64711
| 0.002671
| 3.991742
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C11H20N4O/c1-7-3-8-4-14-9(8)10(12)15-5-11(2,13)6-16-7/h3,7,9,14H,4-6,13H2,1-2H3,(H2,12,15)
|
UDNPJYZWANIWEH-UHFFFAOYSA-N
|
[C][C][O][C][C][Branch1][C][C][Branch1][C][N][C][N][=C][Branch1][C][N][C][N][C][C][Ring1][Ring2][=C][Ring1][#C]
|
CC1OCC(C)(N)CN=C(N)C2NCC2=C1
|
C1=NCCCOCC=C2CNC12
|
C11H20N4O
|
AAIAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAgAAAIEAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAACAAAAQEAAAAAQAAAAAAAAAAgAAAAAEhAAAAAAAAQAAAAAIAAIQAAAAAAAAQAAAAAABAAAACAAAAAAAAAAABAAAAAAAAAAAAACAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAgAAAACAAAAAIAAAAAAAIACAAEACAA==
| 16
| 36
| 17
| 37
| 2
| 0
| 224.160004
| -0.6221
| 85.660004
| 0.478582
| 5
| 3
| 0
| 0.727273
| 10
| 0.184428
| 323.946259
| 0.001142
| 210.392456
| 0.006208
| 5.664713
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H6N2O2S/c1-2-4-5(7(8)9)3-10-6-4/h3H,2H2,1H3
|
DIFSAHLQSMUXPF-UHFFFAOYSA-N
|
[C][C][C][=N][S][C][=C][Ring1][Branch1][N+1][Branch1][C][O-1][=O]
|
CCC1=NSC=C1[N+]([O-])=O
|
c1cnsc1
|
C5H6N2O2S
|
AAAAAAAAAAAAAAEAAAAABAAAAAAAAAAAAAAAAAAQAAAAAAAAQAAAAAAAAAAEAAAEAIQAAAAAAAAAAAAAAAAAAABAAAAAAQAAAAAAAAAAAAAEBAAACAAAAAAYAAAAAAIAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAgAAAgAAAAAAAAAIAAAAAAAAAAAAAA==
| 10
| 16
| 10
| 16
| 1
| 1
| 158.009995
| 1.6137
| 56.029999
| 0.485002
| 4
| 0
| 2
| 0.4
| 9
| 0.004547
| 245.550919
| 0.000697
| 128.542831
| 0.002675
| 3.189798
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H12O3/c1-5-3-9-7(6(2)8)10-4-5/h3,6-8H,4H2,1-2H3
|
XIPZZMGOKFMRDH-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][C][O][C][C][Branch1][C][C][=C][O][Ring1][#Branch1]
|
CC(O)C1OCC(C)=CO1
|
C1=COCOC1
|
C7H12O3
|
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAIAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAEAAAAAEAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAgIAEEAAAAAAAAAAAAAAAAAAAAABAAAABAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAA==
| 10
| 22
| 10
| 22
| 1
| 0
| 144.080002
| 0.6439
| 38.689999
| 0.586708
| 3
| 1
| 1
| 0.714286
| 6
| 0.006445
| 139.786652
| 0.000679
| 108.039101
| 0.00271
| 4.572412
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H12O2/c1-4-8(3)5(2)6(9)7(8)10/h4-6,9H,1H2,2-3H3
|
QYKLBJQNDJCEFX-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][Branch1][C][C][C][=C]
|
CC1C(O)C(=O)C1(C)C=C
|
O=C1CCC1
|
C8H12O2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAEAAAEAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAgAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIABAAAACAAAAAAAABAABAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABGAA==
| 10
| 22
| 10
| 22
| 1
| 0
| 140.080002
| 0.7584
| 37.299999
| 0.545796
| 2
| 1
| 1
| 0.625
| 7
| 0.010704
| 185.696609
| 0.000681
| 98.774437
| 0.00265
| 4.620615
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H12O2/c1-10-5-4-7-2-3-8(9)6-7/h2H,3-6H2,1H3
|
BOUMLUYJLZSFGF-UHFFFAOYSA-N
|
[C][O][C][C][C][=C][C][C][=Branch1][C][=O][C][Ring1][=Branch1]
|
COCCC1=CCC(=O)C1
|
O=C1CC=CC1
|
C8H12O2
|
ACAAAAAAAAAAAAEAAGAAAAAAAAAAAAAAAAAAAAIgAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAgAAAAAAAAIAAAAAAAAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAgAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAEAAAAQAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 22
| 10
| 22
| 1
| 0
| 140.080002
| 1.3122
| 26.299999
| 0.55237
| 2
| 0
| 3
| 0.625
| 7
| 0.005903
| 158.640533
| 0.000668
| 98.679703
| 0.002758
| 3.073495
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H11N3/c1-6-3-4-10(5-9-2)7(6)8/h3,5,8H,4H2,1-2H3
|
HHKUVFWKBBJCAK-UHFFFAOYSA-N
|
[C][N][=C][N][C][C][=C][Branch1][C][C][C][Ring1][=Branch1][=N]
|
CN=CN1CC=C(C)C1=N
|
N=C1C=CCN1
|
C7H11N3
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgACAAAAAAAAAAABAAAAAIAAAAAABAAAAAAAAAAAAAQAAAAAAAAAAAECAgAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAACAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAgAAAAEAAAAIAABIAAAAAAAAAAAAAAAAgAAAAAAAAAAQAAAAAEAAAAABAAAAA==
| 10
| 21
| 10
| 21
| 1
| 0
| 137.100006
| 0.88367
| 39.450001
| 0.422721
| 2
| 1
| 1
| 0.428571
| 8
| 0.00549
| 202.896759
| 0.000708
| 121.222534
| 0.002745
| 4.481182
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H9N3O/c10-6-5-2-1-4(8-5)3-7-9-6/h3-5,8H,1-2H2,(H,9,10)
|
IYCIDCWMKANVTO-UHFFFAOYSA-N
|
[O][=C][N][N][=C][C][C][C][C][Ring1][Branch2][N][Ring1][Branch1]
|
O=C1NN=CC2CCC1N2
|
O=C1NN=CC2CCC1N2
|
C6H9N3O
|
AAAAAAAAAAABAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAIAAAAAAAAADAAAAAAAAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAIAAAEAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAIAAAABAAAAgAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 19
| 11
| 20
| 2
| 0
| 139.070007
| -0.7774
| 53.490002
| 0.462414
| 3
| 2
| 0
| 0.666667
| 7
| 0.007991
| 199.169617
| 0.000726
| 155.072159
| 0.002849
| 5.413405
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C15H30N2/c1-6-9(2)13-8-17(5)15-10(3)7-12(13)14(15)11(4)16/h9-15H,6-8,16H2,1-5H3
|
BIEBOGWJVHRFMA-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][=Branch2][C][Ring1][=Branch1][C][Branch1][C][C][N]
|
CCC(C)C1CN(C)C2C(C)CC1C2C(C)N
|
C1CC2CCC(C2)N1
|
C15H30N2
|
AgAAAAAEAAACAAMAAAAAAAAAAAAAAAAAAAAAAAAAAACAABAIQAAAAAAAAAAEAAAAAAAgAAAAABAAAAAAQAAAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAECAAAIAAAAEAAAAAAAAAAAAAAQACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAACECAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAA==
| 17
| 47
| 18
| 48
| 2
| 0
| 238.240005
| 2.5821
| 29.26
| 0.81865
| 2
| 1
| 3
| 1
| 8
| 2.270811
| 263.64743
| 0.001288
| 160.879181
| 0.006783
| 5.496273
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C14H30N2O/c1-4-13-11-15-10-12(8-7-9-17)14(5-2,6-3)16-13/h12-13,15-17H,4-11H2,1-3H3
|
VIBRMCMXFNFGSL-UHFFFAOYSA-N
|
[C][C][C][C][N][C][C][Branch1][Branch1][C][C][C][O][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][N][Ring1][#C]
|
CCC1CNCC(CCCO)C(CC)(CC)N1
|
C1CNCCNC1
|
C14H30N2O
|
AAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAoAAAQAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAEACAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAAAAAEAAAAAQAAAAAAEAQAgAAAAAEgAAAAAAAAQABAAAAAAAAAAEAAAAAAAAACAAAAAAABAAAAAAgAAAAAAAAAAAAAACAEIAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
| 17
| 47
| 17
| 47
| 1
| 0
| 242.240005
| 1.9053
| 44.290001
| 0.666454
| 3
| 3
| 6
| 1
| 9
| 0.464915
| 204.398895
| 0.001058
| 152.01001
| 0.005879
| 4.295997
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H8N2/c1-2-4-8(7-10)5-3-6-9/h2,5H,1,3-4H2
|
VOKLYZDMQQMSPM-UHFFFAOYSA-N
|
[C][=C][C][C][=Branch1][Branch1][=C][C][C][#N][C][#N]
|
C=CCC(=CCC#N)C#N
|
C8H8N2
|
AAAAAAAEAAAAAAFAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAABAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAAABAAIgAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAABAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAACAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 18
| 9
| 17
| 0
| 0
| 132.070007
| 1.92616
| 47.580002
| 0.434761
| 2
| 0
| 3
| 0.25
| 6
| 0.005973
| 212.392548
| 0.000789
| 88.967415
| 0.002708
| 4.024838
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C11H16N4O/c1-4-11(6-12)7-15(11)5-10(8(2)13)14-9(3)16/h1,8,10H,5,7,13H2,2-3H3,(H,14,16)
|
DNQXNEGUVCUUEW-UHFFFAOYSA-N
|
[C][C][Branch1][C][N][C][Branch1][=N][C][N][C][C][Ring1][Ring1][Branch1][Ring1][C][#C][C][#N][N][C][Branch1][C][C][=O]
|
CC(N)C(CN1CC1(C#C)C#N)NC(C)=O
|
C1CN1
|
C11H16N4O
|
EgAAAAAAAAAAAAEAAAAgAAQAAAAAAAAAAAAAAIAAIAAAAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAABAAABAAAAAAAAAAAAAAAAgBEAIAAAAAAAAAAAAAAAAAgCECAAAAAAEAAAAAAAAIAAAAAEgAAAQAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgQBAAAAAAQAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEABAAAAAAAgBAAAAAAAAAAAAAAAAAAAAA==
| 16
| 32
| 16
| 32
| 1
| 0
| 220.130005
| -0.95052
| 81.919998
| 0.472522
| 4
| 2
| 4
| 0.636364
| 11
| 0.08184
| 356.426239
| 0.001036
| 223.30098
| 0.005878
| 4.879447
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-11,14-17H2,1H3,(H,19,20)
|
GVZXZHWIIXHZOB-UHFFFAOYSA-N
|
[C][C][C][C][C][C][C][C][C][C][C][C][#C][C][C][C][C][C][=Branch1][C][=O][O]
|
CCCCCCCCCCCC#CCCCCC(=O)O
|
C18H32O2
|
AAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAIAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAABIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAACIAIAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAIAggAAAAAAAAAAAAAAAAAAAAA==
| 20
| 52
| 19
| 51
| 0
| 0
| 280.23999
| 5.5557
| 37.299999
| 0.354257
| 1
| 1
| 13
| 0.833333
| 9
| 0.624418
| 272.878143
| 0.001184
| 130.339844
| 0.010052
| 2.208224
|
544-74-1
|
octadec-6-ynoic acid;544-74-1;6-Octadecynoic acid;NSC37392;TARIRIC ACID;6,7-Stearolic acid;6-Stearolic acid;LMFA01030453;CHEBI:38362;Delta(6)-octadecynoic acid;octadec-6-ynoic acid
|
octadec-6-ynoic acid
|
NIST_Full
| 0train
|
||||
InChI=1S/C5H9N3O2/c1-7-5(8-3-9)2-4(6)10/h3H,2H2,1H3,(H2,6,10)(H,7,8,9)
|
BHKSQIQNZJRUAO-UHFFFAOYSA-N
|
[C][N][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=O]
|
CN=C(CC(N)=O)NC=O
|
C5H9N3O2
|
AAAAAAAAAAAAAAEAAAAAQAAQAAAAAAAEAAAAAAAAAAAQAAAAAAAAAAAAAAAAEQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAgAAAAAAEAAAQAAAAAAAAAgAABAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAgAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 19
| 9
| 18
| 0
| 0
| 143.070007
| -1.3639
| 84.550003
| 0.290165
| 3
| 2
| 3
| 0.4
| 7
| 0.504315
| 173.731873
| 0.000887
| 139.748611
| 0.0027
| 3.755674
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C9H14O/c1-3-4-5-6-7-8-9(2)10/h3-7,9-10H,1,8H2,2H3
|
NGZNPYNYMILHMI-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][C][C][=C][C][=C][C][=C]
|
CC(O)CC=CC=CC=C
|
C9H14O
|
AgAAEAAAAAAAAAEAAAAAAAAIAAAAAAAAAQAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAKAAgAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 24
| 9
| 23
| 0
| 0
| 138.100006
| 2.0557
| 20.23
| 0.589392
| 1
| 1
| 4
| 0.333333
| 6
| 0.00583
| 131.663696
| 0.000638
| 73.529327
| 0.002688
| 3.807624
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C7H6BrF/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
|
SFGFOJPGCOYQJK-UHFFFAOYSA-N
|
[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br]
|
Cc1ccc(F)cc1Br
|
c1ccccc1
|
C7H6BrF
|
AAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAAAACAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCAAAAEAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAACAAACAAEAAAAgAAAAEAABAAAAAACAAAAAAAAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAA==
| 9
| 15
| 9
| 15
| 1
| 1
| 187.960007
| 2.89662
| 0
| 0.588052
| 0
| 0
| 0
| 0.142857
| 6
| 0.006507
| 220.156174
| 0.000681
| 94.739197
| 0.002393
| 1.620747
|
1422-53-3
|
2-bromo-4-fluoro-1-methylbenzene;2-bromo-4-fluoro-1-methyl-benzene;1422-53-3;363847_ALDRICH;ST5405150;2-Bromo-4-fluorotoluene;EINECS 215-830-0;B136;Benzene, 2-bromo-4-fluoro-1-methyl-
|
2-bromo-4-fluoro-1-methylbenzene
|
NIST_Full
| 0train
|
|||
InChI=1S/C8H15NO/c1-2-3-4-9-8-5-7(8)6-10/h2-3,7-10H,4-6H2,1H3
|
MNGVARVVWPQBER-UHFFFAOYSA-N
|
[C][C][=C][C][N][C][C][C][Ring1][Ring1][C][O]
|
CC=CCNC1CC1CO
|
C1CC1
|
C8H15NO
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAABQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAgAAAAAAAQAAAAAQAAAAAAAAAAAAAAAgAAAAAQAAAAAAAAABAAAAAAAAgAAAAAAAAACAAAQAAAEAAAAAAAEAIAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 25
| 10
| 25
| 1
| 0
| 141.119995
| 0.5329
| 32.259998
| 0.559766
| 2
| 2
| 4
| 0.75
| 8
| 0.004887
| 122.426003
| 0.000629
| 97.062149
| 0.002811
| 3.985397
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H10O/c1-3-5-8-7(4-2)9(8)6-10/h2-3,6-9H,1,5H2
|
NTDBNXNDUOPFOT-UHFFFAOYSA-N
|
[C][=C][C][C][C][Branch1][Ring1][C][=O][C][Ring1][Branch1][C][#C]
|
C=CCC1C(C=O)C1C#C
|
C1CC1
|
C9H10O
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAABAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAYCAAAEAAAAEAAAAAQAAgAAAAAAAAAAAAAAAgAAAEAAAAAAAAAEAAAAAAAAAAAAAEAAAAAAAAAAABAAAAAAAAAABAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAA==
| 10
| 20
| 10
| 20
| 1
| 0
| 134.070007
| 1.2568
| 17.07
| 0.322398
| 1
| 0
| 3
| 0.444444
| 7
| 0.457846
| 187.395172
| 0.000871
| 77.944359
| 0.003011
| 5.000557
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H11NO2/c1-5-3-7(4-9)6(2)8(5)10/h3,9-10H,4H2,1-2H3
|
DQVJAMXYSBYTNU-UHFFFAOYSA-N
|
[C][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][C][C][N][Ring1][Branch2][O]
|
CC1=CC(CO)=C(C)N1O
|
c1cc[nH]c1
|
C7H11NO2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAgAAAAAAoIAAAAAACAAAgAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAEAAAAAAAAAAAAAAAAAAAgAAAAAABAAAAAAAAAAAAAAAAAAAAA==
| 10
| 21
| 10
| 21
| 1
| 1
| 141.080002
| 0.83454
| 45.389999
| 0.568948
| 3
| 2
| 1
| 0.428571
| 6
| 0.008024
| 239.999298
| 0.000698
| 128.671783
| 0.002673
| 2.93153
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H13N3O/c1-5-7-6(14-10(5)13)3-11(2,4-12)9-8(7)15-9/h8-9,14H,3,13H2,1-2H3
|
ANUGWPZGDPTOOD-UHFFFAOYSA-N
|
[C][C][=C][Branch1][C][N][N][C][=C][Ring1][=Branch1][C][O][C][Ring1][Ring1][C][Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][C][#N]
|
CC1=C(N)NC2=C1C1OC1C(C)(C2)C#N
|
c1cc2c([nH]1)CCC1OC21
|
C11H13N3O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAgAAAAAAAAICAAAAAAQAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAEAFAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAgAAAAAAAEEAAEAAAAAAAAAAACAgAAAAAEgAAAAEAAAQAAAAAAAAIAAIAABAAAAAAAAAABAAAAAAAAAAAAAAAABABAAAAAABAAQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAgAAAAAEAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAA==
| 15
| 28
| 17
| 30
| 3
| 1
| 203.110001
| 1.4312
| 78.129997
| 0.625937
| 3
| 2
| 0
| 0.545455
| 11
| 0.292043
| 484.757843
| 0.001019
| 197.104752
| 0.005642
| 4.912851
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H14O2/c1-2-7(9)6-8-4-3-5-10-8/h6-7,9H,2-5H2,1H3
|
VOBRKANAVOQVNV-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][O][C][=C][C][C][C][O][Ring1][Branch1]
|
CCC(O)C=C1CCCO1
|
C=C1CCCO1
|
C8H14O2
|
AgAAAAAAAAIAQAEAAEAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAQAAAAAAAAAAAAAAAAAAAQAAAAAIAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAIBAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAQAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAEAIAAAAAAAQAAAAAAAAAAAAAAAAAAAA==
| 10
| 24
| 10
| 24
| 1
| 0
| 142.100006
| 1.4516
| 29.459999
| 0.631988
| 2
| 1
| 2
| 0.75
| 6
| 0.00639
| 121.219284
| 0.000634
| 104.189476
| 0.002709
| 3.978763
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H10N2/c1-4-5(3-8)7-2-6(4)9-7/h4-7,9H,2H2,1H3
|
GSZUMSKBTSOHRF-UHFFFAOYSA-N
|
[C][C][C][C][C][Branch1][Ring2][N][Ring1][Ring2][C][Ring1][=Branch1][C][#N]
|
CC1C2CC(N2)C1C#N
|
C1CC2CC1N2
|
C7H10N2
|
AgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAMAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAQAAAAAAIAAAAAAAAAAAAQACAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 9
| 19
| 10
| 20
| 3
| 0
| 122.080002
| 0.50638
| 35.82
| 0.507735
| 2
| 1
| 0
| 0.857143
| 6
| 0.011309
| 164.245193
| 0.000687
| 109.630821
| 0.002428
| 5.531143
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H14O/c1-5-6-10-7-9(4)8(2)3/h1,9H,2,6-7H2,3-4H3
|
RIAPBRSKZPNOTA-UHFFFAOYSA-N
|
[C][C][Branch1][=Branch1][C][O][C][C][#C][C][Branch1][C][C][=C]
|
CC(COCC#C)C(C)=C
|
C9H14O
|
AgAAAAAAAAAAAAEAAABAAAAAAAAAAAEAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAgAAABACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAEIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==
| 10
| 24
| 9
| 23
| 0
| 0
| 138.100006
| 1.8484
| 9.23
| 0.32707
| 1
| 0
| 4
| 0.555556
| 7
| 0.004337
| 141.297485
| 0.000681
| 75.679703
| 0.002622
| 3.736688
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C10H8N2O3/c1-4-8(14)6-7-10(15-9(4)6)5(13)2-3-11-12-7/h2-4,6,9H,1H3
|
SQRGMJREVBZPFP-UHFFFAOYSA-N
|
[C][C][C][O][C][=C][Branch1][=Branch2][N][=N][C][=C][C][Ring1][#Branch1][=O][C][Ring1][O][C][Ring1][=N][=O]
|
CC1C2OC3=C(N=NC=CC3=O)C2C1=O
|
O=C1CC2Oc3c(nnccc3=O)C12
|
C10H8N2O3
|
AAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAACAAAABAAAAAACAAAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAEAAAAAAAAAAAAAQAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAEAAAAgAAABAAAAAAAAAAAAAAAAAAAABAACAAAAAAAAAAABAAAAAAAAAAACCAEAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAAAAAEAgAAAAAAAAAAQQAAAAAAAAAAAAAAAA==
| 15
| 23
| 17
| 25
| 3
| 1
| 204.050003
| -0.0998
| 69.150002
| 0.589865
| 5
| 0
| 0
| 0.4
| 11
| 0.115811
| 514.281433
| 0.001071
| 216.131058
| 0.005658
| 4.557272
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C11H18N2O3/c1-6(14)2-9-10-3-8(12-15)11(16-10)7-4-13(9)5-7/h6-7,9-11,14-15H,2-5H2,1H3
|
RJQASYQBVFSYPS-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][C][C][C][C][C][=Branch1][Ring1][=N][O][C][Branch1][Ring2][O][Ring1][#Branch1][C][C][N][Ring1][O][C][Ring1][Ring2]
|
CC(O)CC1C2CC(=NO)C(O2)C2CN1C2
|
N=C1CC2CN3CC(C3)C1O2
|
C11H18N2O3
|
AggAAAAAAAAAAAEAAAAAAAAAAAAAgAAAAAAAAIgAAAAAAAAIAAAAAAAAgAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAEAAAAAACAIAAIAAAAAAAAEAAAAAAAAAIAAIAAAAAAAAAIAAAAAAAAAAAAAAAAAAAkCEAAAAAAAAAAAAAAgAAAAAAgEAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAEAAAAAQAAAAAAAAAAAIAACAQgAAAAAAAAIAAgAAAAAAAAAAAAAAAAAAAA==
| 16
| 34
| 18
| 36
| 4
| 0
| 226.130005
| 0.059
| 65.290001
| 0.515953
| 5
| 2
| 2
| 0.909091
| 10
| 0.332979
| 312.351532
| 0.000993
| 206.957626
| 0.006014
| 5.872018
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H7NO3/c1-4-2-7-10-6(4)3-9-5(6)8/h2,4H,3H2,1H3
|
XRJFVFHOWZVEHG-UHFFFAOYSA-N
|
[C][C][C][=N][O][C][Ring1][Branch1][C][O][C][Ring1][Ring2][=O]
|
CC1C=NOC11COC1=O
|
O=C1OCC12CC=NO2
|
C6H7NO3
|
AAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAIABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAgAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAQAAAAAAgCAAAAAAAAAAAAAAAQAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAgAAAIAAAAAAAAAAAAAAAAAAgAAAAA==
| 10
| 17
| 11
| 18
| 2
| 0
| 141.039993
| -0.0659
| 47.889999
| 0.443633
| 4
| 0
| 0
| 0.666667
| 8
| 0.00769
| 213.038467
| 0.000661
| 161.555634
| 0.002716
| 5.501612
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H26N4O/c1-3-9(6-13)12(8(2)14)11(16)5-4-10(15)7-17/h1,8-12,17H,4-7,13-16H2,2H3
|
WWKWYSCFWWXITL-UHFFFAOYSA-N
|
[C][C][Branch1][C][N][C][Branch1][=N][C][Branch1][C][N][C][C][C][Branch1][C][N][C][O][C][Branch1][Ring1][C][N][C][#C]
|
CC(N)C(C(N)CCC(N)CO)C(CN)C#C
|
C12H26N4O
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAgAAgAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAQAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAAAMAAAAAAAEAIAAAAAAAAAAAAAAABAACAAAAAAAAEAgAAAAAAAAAAAAAgAAAAAAAAAAAAABAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAgAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAQAAAAABAIAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAACAAgAAAAAAAAAAAAAAAAAAEAA==
| 17
| 43
| 16
| 42
| 0
| 0
| 242.210007
| -1.415
| 124.309998
| 0.334296
| 5
| 5
| 8
| 0.833333
| 9
| 0.077279
| 239.15036
| 0.000981
| 159.369415
| 0.006471
| 5.028518
|
GDB17_50M_Random_Sample_100k
| 0train
|
|||||||
InChI=1S/C7H13N3/c8-2-1-4-3-10-7-5(4)6(7)9/h1,5-7,10H,2-3,8-9H2
|
TWDKAVUOSUCOGV-UHFFFAOYSA-N
|
[N][C][C][=C][C][N][C][C][Branch1][C][N][C][Ring1][#Branch1][Ring1][Ring2]
|
NCC=C1CNC2C(N)C12
|
C=C1CNC2CC12
|
C7H13N3
|
AAAAAAAAAAAAAAEAAAAAAAEAAAAAAAAAAAAAABAAAAAAKAAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAABAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAACAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAACEAAAAAAIAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 23
| 11
| 24
| 2
| 0
| 139.110001
| -1.1996
| 64.07
| 0.3998
| 3
| 3
| 1
| 0.714286
| 6
| 0.010733
| 175.690033
| 0.000707
| 115.934822
| 0.002825
| 5.29321
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H15NO/c1-2-8-4-3-7(6-10)5-9-8/h3-4,7-10H,2,5-6H2,1H3
|
OVASABRMIURIKN-UHFFFAOYSA-N
|
[C][C][C][N][C][C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2]
|
CCC1NCC(CO)C=C1
|
C1=CCNCC1
|
C8H15NO
|
AABAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAEAAAAEABAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAACAAAAAQAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAEAEAAAAAAAAAIEAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 25
| 10
| 25
| 1
| 0
| 141.119995
| 0.5329
| 32.259998
| 0.549827
| 2
| 2
| 2
| 0.75
| 7
| 0.006254
| 108.426003
| 0.000664
| 97.062149
| 0.002792
| 4.622923
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H8O3/c1-6-5-3(10-6)2-4(9-5)7(2,6)8/h2-5,8H,1H3
|
VSYZBEWFFHWTSB-UHFFFAOYSA-N
|
[C][C][O][C][C][C][Branch1][#Branch1][O][C][Ring1][#Branch1][Ring1][Branch1][C][Ring1][Branch2][Ring1][Branch1][O]
|
CC12OC3C4C(OC13)C24O
|
O1C2C3OC4C2C4C13
|
C7H8O3
|
AAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAABAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAAAAAAAAAgAAAQAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAgoAAAAAEkCAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAA==
| 10
| 18
| 13
| 21
| 5
| 0
| 140.050003
| -0.7142
| 38.689999
| 0.482588
| 3
| 1
| 0
| 1
| 5
| 0.195361
| 237.725998
| 0.000839
| 175.133835
| 0.002973
| 6.724052
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H12O3/c1-3-7(4-8,5-9)6(2)10/h4,9H,3,5H2,1-2H3
|
FUELEBGHGKANIB-UHFFFAOYSA-N
|
[C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][=O][C][Branch1][C][C][=O]
|
CCC(CO)(C=O)C(C)=O
|
C7H12O3
|
AAAAAAAAAAAAAAEAAAAMAAAAAAAAAAAAAAAAQAAAAAAAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAQAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAACAAAIAAAAAAAQAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 22
| 9
| 21
| 0
| 0
| 144.080002
| 0.163
| 54.369999
| 0.451497
| 3
| 1
| 4
| 0.714286
| 6
| 0.00681
| 135.786652
| 0.000724
| 91.849625
| 0.002487
| 4.004215
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C7H16N2O/c1-4-6(5-9-8)7(2,3)10/h5-6,10H,4,8H2,1-3H3
|
LELCTWPGRVBXKH-UHFFFAOYSA-N
|
[C][C][C][Branch1][Ring2][C][=N][N][C][Branch1][C][C][Branch1][C][C][O]
|
CCC(C=NN)C(C)(C)O
|
C7H16N2O
|
AgAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAEAAAAAAAAEAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAEAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAEAEAQAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 26
| 9
| 25
| 0
| 0
| 144.130005
| 0.728
| 58.610001
| 0.348278
| 3
| 2
| 3
| 0.857143
| 6
| 0.632053
| 115.26474
| 0.00078
| 82.214149
| 0.002472
| 4.365007
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C5H4O/c1-5-3-2-4-6-5/h2,4H,3H2
|
MTYFQSFGMOGBFK-UHFFFAOYSA-N
|
[CH0][=C][C][C][=C][O][Ring1][Branch1]
|
[C]=C1CC=CO1
|
[C]=C1CC=CO1
|
C5H4O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAACAAQAAAAAACAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 6
| 10
| 6
| 10
| 1
| 0
| 80.029999
| 1.11429
| 9.23
| 0.42327
| 1
| 0
| 0
| 0.2
| 4
| 0.004457
| 82.111565
| 0.000616
| 68.849625
| 0.001369
| 5.268597
|
RAD-6
| 0train
|
||||||
InChI=1S/C7H7NO2/c1-6-2-3-7(4-8-6)10-5-9/h2-5H,1H3
|
RSHJYDXQYYEJBO-UHFFFAOYSA-N
|
[C][C][=C][C][=C][Branch1][Ring2][O][C][=O][C][=N][Ring1][=Branch2]
|
CC1=CC=C(OC=O)C=N1
|
c1ccncc1
|
C7H7NO2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAqAAAAAAASAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAABAAAAADCAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAAAAAgAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 17
| 10
| 17
| 1
| 1
| 137.050003
| 0.92522
| 39.189999
| 0.56889
| 3
| 0
| 2
| 0.142857
| 8
| 0.004745
| 217.552643
| 0.000661
| 127.817039
| 0.002879
| 2.521523
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C10H14N4O2S/c1-6-4-17-10(15)8(3-13-5-16-6)14-7(2)9(11)12/h3-5,7,14H,1-2H3,(H3,11,12)
|
UEFQMOGGYXQIMD-UHFFFAOYSA-N
|
[C][C][Branch1][P][N][C][=C][N][=C][O][C][Branch1][C][C][=C][S][C][Ring1][#Branch2][=O][C][Branch1][C][N][=N]
|
CC(NC1=CN=COC(C)=CSC1=O)C(N)=N
|
O=c1ccncoccs1
|
C10H14N4O2S
|
AwgAAAAAAIAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAACAAAAEBAEACAAEAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAABAAAAAAAAAEAAIAAAAAAAAAAAAgAAAAAAAQAABAAABQCICAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAAAAAAAAAAAAAAACAAAAAgAAAAABIQAAAAAAAAAAAAAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAIAAAAAA==
| 17
| 31
| 17
| 31
| 1
| 1
| 254.080002
| 1.26549
| 105
| 0.556106
| 6
| 3
| 3
| 0.3
| 14
| 0.011983
| 507.22052
| 0.00106
| 223.629669
| 0.00674
| 4.45662
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H12N2/c1-6(2)7-4-5-8(9-3)10-7/h4-5,7H,1H2,2-3H3,(H,9,10)
|
UKKKKIYZNPXLND-UHFFFAOYSA-N
|
[C][N][=C][N][C][Branch1][Branch1][C][=C][Ring1][Branch1][C][Branch1][C][C][=C]
|
CN=C1NC(C=C1)C(C)=C
|
N=C1C=CCN1
|
C8H12N2
|
AAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAACQAAAAAEAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAEAAAAAAAAAIAAQAAAAAAAAAAAAAAAQAAAgAAAAAAAAAAAAEoAAAAAAgAACAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 22
| 10
| 22
| 1
| 0
| 136.100006
| 1.1188
| 24.389999
| 0.536581
| 1
| 1
| 1
| 0.375
| 7
| 0.006194
| 201.303131
| 0.000778
| 105.7649
| 0.003232
| 4.955573
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H12N2O/c1-9-4-2-3-7(5-8)6-10/h2-3,7,9-10H,4,6H2,1H3
|
PWOLICWTDDMIDW-UHFFFAOYSA-N
|
[C][N][C][C][=C][C][Branch1][Ring1][C][O][C][#N]
|
CNCC=CC(CO)C#N
|
C7H12N2O
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAQAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABACAAAAAAAAAAAAABAAIAAAAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAEAAgAgAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAgABAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAA==
| 10
| 22
| 9
| 21
| 0
| 0
| 140.089996
| -0.10592
| 56.049999
| 0.53577
| 3
| 2
| 4
| 0.571429
| 8
| 0.003753
| 137.031754
| 0.000619
| 95.366158
| 0.00259
| 4.345265
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C12H20N4S/c1-11(13)4-2-3-5-12(8-14-6-9(11)12)10-7-15-17-16-10/h7,9,14H,2-6,8,13H2,1H3
|
BZDGLIHTIRXDMV-UHFFFAOYSA-N
|
[C][C][Branch1][C][N][C][C][C][C][C][Branch1][=Branch2][C][N][C][C][Ring1][O][Ring1][Branch1][C][=N][S][N][=C][Ring1][Branch1]
|
CC1(N)CCCCC2(CNCC12)C1=NSN=C1
|
c1nsnc1C12CCCCCC1CNC2
|
C12H20N4S
|
AAAAAAAAAAAAAAAAAAACBAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAEAACAAAAAAIAAAEBAAAAAAAAgAAAAAAQAAAAAAAAAQAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAACAAAoQAAAAEgAAAgAIAAQAAAAAAAQIAAAAAgAAAAAAAAAABAAAARAAAAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAEAAAAAAIAAAAAAACAA==
| 17
| 37
| 19
| 39
| 3
| 1
| 252.139999
| 1.2867
| 63.830002
| 0.790253
| 5
| 2
| 1
| 0.833333
| 9
| 1.401716
| 389.219696
| 0.001237
| 204.88945
| 0.006814
| 4.747567
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H16O2/c1-4-5-8(6-9)7(2)10-3/h4-5,7-9H,6H2,1-3H3
|
FIXYUPDAFGNJBB-UHFFFAOYSA-N
|
[C][O][C][Branch1][C][C][C][Branch1][Ring1][C][O][C][=C][C]
|
COC(C)C(CO)C=CC
|
C8H16O2
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAFQAAAAAAAAAAIAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAIAAAAAAEgAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAgAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAQAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 26
| 9
| 25
| 0
| 0
| 144.119995
| 1.2059
| 29.459999
| 0.600769
| 2
| 1
| 4
| 0.75
| 7
| 0.005209
| 99.43071
| 0.000677
| 86.114288
| 0.002601
| 4.050749
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C12H19N3/c1-3-4-6-9(2)13-12-14-10-7-5-8-11(10)15-12/h1,9-11H,4-8H2,2H3,(H2,13,14,15)
|
DRYCNFZVKOGYLW-UHFFFAOYSA-N
|
[C][C][Branch1][Branch1][C][C][C][#C][N][C][=N][C][C][C][C][C][Ring1][Branch1][N][Ring1][Branch2]
|
CC(CCC#C)NC1=NC2CCCC2N1
|
C1=NC2CCCC2N1
|
C12H19N3
|
AgAAAAAAAAAAAAEAAARAAAAAAAAAAAgAAAAAAAAAAAAAAAAIACAAAAAAAAAAAAAEAAIAIACAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAABIAEAAAAAAQIAAAAAAAAAAAAAAAAAAAAAIAAAAAACEAAAAAAAEAAAAAAAAgQAAAAggCAAAAAAAQAAAAAAQAAEAAAAAAAAAAAAAAAAAEAAAAAIAAABAAAABAAAAgAAAAAAAAAAAAAAAAAAAAAAAAACACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAAAA==
| 15
| 34
| 16
| 35
| 2
| 0
| 205.160004
| 1.2582
| 36.419998
| 0.680492
| 3
| 2
| 3
| 0.75
| 10
| 0.101791
| 275.732574
| 0.001065
| 122.519791
| 0.004791
| 4.397382
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H11N3O/c1-5(2)3-6(7)9-8-4-10/h4H,1,3H2,2H3,(H2,7,9)(H,8,10)
|
VUSHUBYHAJHYOH-UHFFFAOYSA-N
|
[C][C][=Branch1][C][=C][C][C][=Branch1][C][=N][N][N][C][=O]
|
CC(=C)CC(=N)NNC=O
|
C6H11N3O
|
AAAAAAAAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAABIAAAAAAAAAgAAAAAAAIAABAAAAAAAAAAABAAAAAAAAAAAAAAEAAAQAEIAAAAAAgAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAQAAAAAAAAAAAAAAAAAAA==
| 10
| 21
| 9
| 20
| 0
| 0
| 141.089996
| 0.18047
| 64.980003
| 0.171804
| 2
| 3
| 4
| 0.333333
| 8
| 0.00423
| 162.37587
| 0.000726
| 105.238831
| 0.002716
| 3.986255
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C8H9NO/c1-4-6(2)7(3)8(10)5-9/h1,6,8,10H,3H2,2H3
|
FICTXKOWWIYMGS-UHFFFAOYSA-N
|
[C][C][Branch1][Ring1][C][#C][C][=Branch1][C][=C][C][Branch1][C][O][C][#N]
|
CC(C#C)C(=C)C(O)C#N
|
C8H9NO
|
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAoAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAgABQAIAAAAAAAAAAAAAAABAACAAAAAAAAEAAAAAAAEAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAQAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 19
| 9
| 18
| 0
| 0
| 135.070007
| 0.69638
| 44.02
| 0.343814
| 2
| 1
| 2
| 0.375
| 7
| 0.004982
| 184.277924
| 0.000648
| 89.833328
| 0.002657
| 4.938746
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3/b8-7-,11-10-,14-13-,17-16-
|
OFIDNKMQBYGNIW-ZKWNWVNESA-N
|
[C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C]
|
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC
|
C21H34O2
|
AEAAAAAAAAAAAAEAAAAAAAAAACAAABAACAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAACAABAAAAADAAAAAAAAAAAAAAAAABIAAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAEAAAAAAAAAAAAAEgAAAAAAAEQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAIAgAAAAAAAAAAAAAAAAAAAAAA==
| 23
| 57
| 22
| 56
| 0
| 0
| 318.26001
| 6.3051
| 26.299999
| 0.213141
| 2
| 0
| 14
| 0.571429
|
##TITLE=5,8,11,14-Eicosatetraenoic acid, methyl ester, (all-Z)-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=NIST Mass Spectrometry Data Center
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=2566-89-4
##$NIST MASS SPEC NO=333227
##MOLFORM=C21 H34 O2
##MW=318
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=15
##LASTX=319
##FIRSTY=90
##MAXX=319
##MINX=15
##MAXY=9999
##MINY=10
##NPOINTS=234
##PEAK TABLE=(XY..XY)
15,90 26,20 27,390 28,80
29,851 30,20 31,40 33,10
39,871 40,160 41,3703 42,360
43,1521 44,70 45,130 50,40
51,220 52,180 53,1071 54,841
55,3423 56,290 57,641 58,50
59,1091 60,50 61,30 62,10
63,70 64,30 65,1281 66,1351
67,6306 68,771 69,1291 70,150
71,420 72,40 73,170 74,1531
75,110 77,3663 78,2372 79,9999
80,6736 81,3683 82,701 83,550
84,220 85,621 86,40 87,741
88,310 89,80 91,8488 92,2492
93,6055 94,2272 95,2002 96,821
97,490 98,120 99,210 100,30
101,170 102,100 103,450 104,881
105,4654 106,4364 107,2512 108,571
109,791 110,280 111,130 112,30
113,50 114,30 115,571 116,250
117,1712 118,550 119,3293 120,1922
121,1782 122,440 123,430 124,190
125,90 126,30 127,130 128,220
129,500 130,440 131,1391 132,510
133,2412 134,751 135,1081 136,410
137,220 138,50 139,30 140,100
141,260 142,90 143,190 144,190
145,591 146,470 147,1381 148,540
149,591 150,2672 151,400 152,70
153,40 154,100 155,100 156,30
157,330 158,70 159,390 160,290
161,791 162,340 163,310 164,741
165,150 166,90 167,70 168,30
169,120 170,40 171,130 172,30
173,330 174,150 175,941 176,340
177,681 178,150 179,80 180,921
181,190 182,30 183,290 184,50
185,60 186,20 187,320 188,120
189,300 190,230 191,130 192,40
193,90 194,200 195,50 196,10
197,90 198,20 199,30 200,10
201,250 202,70 203,891 204,180
205,80 206,80 207,320 208,100
209,20 210,10 211,30 212,10
213,20 214,10 215,130 216,30
217,350 218,90 219,90 220,370
221,110 222,20 224,10 225,10
227,20 228,10 229,40 230,20
231,80 232,20 233,140 234,70
235,30 236,10 237,10 238,80
239,20 241,10 242,10 243,20
244,50 245,40 246,10 247,170
248,70 249,20 250,100 251,20
252,10 257,20 258,20 259,10
261,80 262,30 263,10 264,100
265,20 268,10 269,60 270,10
275,40 276,10 277,30 278,10
286,30 287,20 289,20 290,20
318,100 319,20
##END=
| 10
| 1.567283
| 375.302795
| 0.001435
| 168.869171
| 0.013624
| 2.771993
|
2566-89-4
|
Methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid methyl ester;2566-89-4;5,8,11,14-Eicosatetraenoic acid, methyl ester, (all-Z)-;EINECS 219-900-1;Methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;Methyl arachidonate;A9298_SIGMA;Arachidonic acid methyl ester
|
Methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
|
NIST_Full
| 0train
|
|||
InChI=1S/C6H6/c1-3-6-4-5(6)2/h3H,2H2,1H3
|
NRXCCLSOYLVMOU-UHFFFAOYSA-N
|
[CH2+1][C][=C-1][C][Ring1][Ring1][=C][C]
|
[CH2+]C1=[C-]C1=CC
|
C=C1[C-]=C1
|
C6H6
|
AAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAAABAAAAAACAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAA==
| 6
| 12
| 6
| 12
| 1
| 0
| 78.050003
| 1.50998
| 0
| 0.385126
| 0
| 0
| 0
| 0.166667
| 3
| 0.005352
| 113.24511
| 0.000603
| 34.339851
| 0.001377
| 6.239758
|
RAD-6
| 0train
|
||||||
InChI=1S/C3H3Br2N/c4-1-3(5)2-6/h3H,1H2
|
ARRIEYYNOLTVTE-UHFFFAOYSA-N
|
[N][#C][C][Branch1][C][Br][C][Br]
|
N#CC(Br)CBr
|
C3H3Br2N
|
AgAAAAAAAAAEAAEAAAAAAAAAAAAAAABAAAAAAAAAAAgAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABAAAAAAAAAEAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 6
| 9
| 5
| 8
| 0
| 0
| 210.860001
| 1.66838
| 23.790001
| 0.607242
| 1
| 0
| 1
| 0.666667
|
##TITLE=Propanenitrile, 2,3-dibromo-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-9738
##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=4554-16-9
##$NIST MASS SPEC NO=239168
##MOLFORM=C3 H3 Br2 N
##MW=211
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=12
##LASTX=216
##FIRSTY=20
##MAXX=216
##MINX=12
##MAXY=9999
##MINY=10
##NPOINTS=78
##PEAK TABLE=(XY..XY)
12,20 14,20 24,60 25,199
26,1039 27,259 28,259 29,10
36,70 37,139 38,169 39,70
40,20 41,10 43,40 44,159
45,10 50,229 51,1659 52,9999
53,1309 54,99 55,10 66,60
70,60 71,10 77,10 78,30
79,469 80,329 81,479 82,329
83,10 87,10 88,20 91,60
92,20 93,669 94,40 95,589
96,10 103,20 104,60 105,519
106,449 107,509 108,379 109,10
117,10 118,30 119,20 120,30
121,10 129,20 130,90 131,4689
132,9099 133,4919 134,8759 135,359
149,30 150,50 151,30 152,50
158,70 160,129 162,70 184,10
185,10 186,10 187,10 199,10
211,169 212,20 213,319 214,30
215,159 216,10
##END=
| 4
| 0.003767
| 65.683678
| 0.000582
| 68.552979
| 0.001376
| 4.573951
|
159789-09-0;4554-16-9
|
2,3-dibromopropanenitrile;2,3-Dibromopropionitrile;159789-09-0;4554-16-9;2,3-Dibromopropionitrile;2,3-Dibromopropiononitrile;Caswell No. 287B;EINECS 224-925-6;EPA Pesticide Chemical Code 287400;Propanenitrile, 2,3-dibromo-;258172_ALDRICH
|
2,3-dibromopropanenitrile
|
NIST_Full
| 0train
|
|||
InChI=1S/C6H13NO2/c1-6(4-9)5(3-8)2-7-6/h5,7-9H,2-4H2,1H3
|
IYDBBODFTGMLBU-UHFFFAOYSA-N
|
[C][C][Branch1][Ring1][C][O][N][C][C][Ring1][=Branch1][C][O]
|
CC1(CO)NCC1CO
|
C1CNC1
|
C6H13NO2
|
AAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAQEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAIAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAgAAAAAAAAAAAAAAAAgAAAAABAAAAAAAAAAAAAAAAAAAAAAgBAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAA==
| 9
| 22
| 9
| 22
| 1
| 0
| 131.089996
| -1.0509
| 52.490002
| 0.447955
| 3
| 3
| 2
| 1
| 6
| 0.451233
| 101.23098
| 0.000743
| 104.382446
| 0.002298
| 4.515257
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H11N3/c1-5-7(4-8)6(2-9-5)3-10-7/h5-6,9-10H,2-3H2,1H3
|
PRMBVHBYVGWKDJ-UHFFFAOYSA-N
|
[C][C][N][C][C][C][N][C][Ring1][#Branch1][Ring1][Ring2][C][#N]
|
CC1NCC2CNC12C#N
|
C1NCC2NCC12
|
C7H11N3
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAAAAAABAAAQAIAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAgACAAAAAiAAAAAAABAAAABAAAAQAAAAAAAAAIAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 21
| 11
| 22
| 2
| 0
| 137.100006
| -0.54012
| 47.849998
| 0.471157
| 3
| 2
| 0
| 0.857143
| 6
| 0.021029
| 187.518127
| 0.000711
| 137.068909
| 0.002742
| 5.442447
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H11N/c1-2-9-5-7(9)6-3-4-8(6)10-9/h1,6-8,10H,3-5H2
|
VDDYBELJHXVFAI-UHFFFAOYSA-N
|
[C][#C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring2][N][Ring1][Branch2]
|
C#CC12CC1C1CCC1N2
|
C1CC2C1NC1CC12
|
C9H11N
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAIAEAAACAAAAAAAAAAJAAAAAAAAAhAAAABAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAgCEAAAAAAAEAAAAAAAAgAAAAAEAAAAAAAAAQAAAAAAAAAIAAAAAAAAAAAACAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAQA==
| 10
| 21
| 12
| 23
| 3
| 0
| 133.089996
| 0.7601
| 12.03
| 0.480977
| 1
| 1
| 0
| 0.777778
| 6
| 0.042208
| 227.372986
| 0.000801
| 117.892227
| 0.002944
| 5.299117
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H10O3/c1-3-5(2)6(4-8)7(9)10/h1,5-6,8H,4H2,2H3,(H,9,10)
|
ZTLYBIYCCIOKJR-UHFFFAOYSA-N
|
[C][C][Branch1][Ring1][C][#C][C][Branch1][Ring1][C][O][C][Branch1][C][O][=O]
|
CC(C#C)C(CO)C(O)=O
|
C7H10O3
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAIAAAAACAAAAAAAAAAIAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAABAACAAAAAAAAEAQAAAAAAAAAAAAAgAAAAAEAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 20
| 9
| 19
| 0
| 0
| 142.059998
| -0.0512
| 57.529999
| 0.54297
| 2
| 2
| 3
| 0.571429
| 7
| 0.004967
| 156.72438
| 0.000684
| 80.604515
| 0.002594
| 3.96488
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C15H28O2/c1-4-13(3)17-9-7-5-6-8-14-10-12(2)11-15(14)16/h12-14H,4-11H2,1-3H3
|
CKKAIARBADPVOW-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][C][O][C][C][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][=Branch1][=O]
|
CCC(C)OCCCCCC1CC(C)CC1=O
|
O=C1CCCC1
|
C15H28O2
|
AiAAAAAAAAAAAAEAAAAAAAAAAAAAAEAAAAAAAIAAAAAAAAAIQAAAFABAAgAAAAQABAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAwAAAAAAAAAAAIAQAAAAAAAAAAAAIAAAAgAAAAAUACAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAACAAAAAAEAAAAAAACAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
| 17
| 45
| 17
| 45
| 1
| 0
| 240.210007
| 3.9771
| 26.299999
| 0.59988
| 2
| 0
| 8
| 0.933333
| 9
| 0.767159
| 224.961716
| 0.001052
| 148.529327
| 0.006979
| 3.500754
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C11H17N3/c1-9(13-8-12)3-6-11(7-14(11)2)10(9)4-5-10/h3,6,8H,4-5,7H2,1-2H3,(H2,12,13)
|
JTJLWXNQGZTUFG-UHFFFAOYSA-N
|
[C][N][C][C][Ring1][Ring1][C][=C][C][Branch1][C][C][Branch1][Ring2][N][C][=N][C][Ring1][=Branch2][C][C][Ring1][Ring1]
|
CN1CC11C=CC(C)(NC=N)C11CC1
|
C1=CC2(CN2)C2(C1)CC2
|
C11H17N3
|
AAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAgAAAAAAAAAAAAAACAIAAAAAACAAAABEAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAABACCAAAAAAAAAAFAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAACAQQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAg==
| 14
| 31
| 16
| 33
| 3
| 0
| 191.139999
| 0.97597
| 38.889999
| 0.295402
| 2
| 2
| 2
| 0.727273
| 9
| 0.291979
| 331.424347
| 0.001034
| 164.238831
| 0.004683
| 6.128356
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C4H4O2/c1-5-3-4-6-2/h3-4H,1H2
|
WJOPYATTXGWADJ-UHFFFAOYSA-N
|
[CH0][=O+1][C][=C][O][CH2-1]
|
[C]=[O+]C=CO[CH2-]
|
C4H4O2
|
AAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACAAAAABAAADAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAIAAAAAAAACAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAQAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 6
| 10
| 5
| 9
| 0
| 0
| 84.019997
| 0.41799
| 20.530001
| 0.269539
| 1
| 0
| 2
| 0
| 4
| 0.00348
| 56.568424
| 0.000631
| 69.699249
| 0.001549
| 6.986399
|
RAD-6
| 0train
|
|||||||
InChI=1S/C12H21N5/c1-3-17-5-4-9(6-10(17)13)7-11-15-8(2)12(14)16-11/h9,13H,3-7,14H2,1-2H3,(H,15,16)
|
BWUZNDOXONVBCF-UHFFFAOYSA-N
|
[C][C][N][C][C][C][Branch1][#C][C][C][=N][C][Branch1][C][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][Ring1][=C][=N]
|
CCN1CCC(CC2=NC(N)=C(C)N2)CC1=N
|
N=C1CC(Cc2ncc[nH]2)CCN1
|
C12H21N5
|
AAAAIAQAAAAAAAkAAACAAAAAAAAAAAAAAAIAAIAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAQAAAAAAQIAAAAAAAAAAAAAAAAAEACAAAAAAAABAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAgAAAAIAAAQAAAAABAAIAAAAAAAAAAAEAAAAAAAAABAAIAAAAAAAABAAAAAAQAAAAAAKAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAAACAAEAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAg==
| 17
| 38
| 18
| 39
| 2
| 1
| 235.179993
| 1.55199
| 81.790001
| 0.743128
| 3
| 3
| 3
| 0.666667
| 10
| 0.150929
| 389.528534
| 0.001121
| 214.059372
| 0.00729
| 3.850502
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H12N2O/c8-5-9-2-1-7(9)6-3-10-4-6/h5-8H,1-4H2
|
DAZDXKUTPPIZEY-UHFFFAOYSA-N
|
[N][=C][N][C][C][C][Ring1][Ring2][C][C][O][C][Ring1][Ring2]
|
N=CN1CCC1C1COC1
|
C1CC(C2COC2)N1
|
C7H12N2O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAgAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAIAAAAAAAAAAIAAAiAAAAAAAEAAABAAAAAAAAAAACAAIAAAIAAAAAQAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIgAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA==
| 10
| 22
| 11
| 23
| 2
| 0
| 140.089996
| 0.31417
| 36.32
| 0.442533
| 2
| 1
| 2
| 0.857143
| 8
| 0.007073
| 144.541534
| 0.00069
| 110.274673
| 0.002683
| 4.260879
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H17NO2/c1-8-3-4-9-11(8,13)5-6-12(9)10(2,14)7-15-12/h4-6,8,14H,3,7,13H2,1-2H3
|
NYKDWLYARSEHTD-UHFFFAOYSA-N
|
[C][C][C][C][=C][C][Branch1][#Branch2][O][C][C][Ring1][Ring2][Branch1][C][C][O][C][=C][C][Ring1][=N][Ring1][#Branch2][N]
|
CC1CC=C2C3(OCC3(C)O)C=CC12N
|
C1=CC2(CCO2)C2=CCCC12
|
C12H17NO2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAACAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAAAAAAAAEAAAAAAAABAACAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAMAAAAAAACAAAAAAAAoAAAQAEgAAAAAAAAAAAAAABAAIAAAAAAAAAQAAAAAABAAAACAAAAAAAAAQABAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAEAAAAAIAAAAAgAAAAAAAAAAAABAAAAAAAAAAAQCAA==
| 15
| 32
| 17
| 34
| 3
| 0
| 207.130005
| 0.7399
| 55.48
| 0.575987
| 3
| 2
| 0
| 0.666667
| 9
| 0.893389
| 385.083344
| 0.001
| 186.418289
| 0.005607
| 5.783883
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H9NO3/c1-7(4-8)6(2-3-6)5(9)10/h4H,2-3H2,1H3,(H,9,10)
|
BYZPXKMMMBMWOB-UHFFFAOYSA-N
|
[C][N][Branch1][Ring1][C][=O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Branch1][C][O][=O]
|
CN(C=O)C1(CC1)C(O)=O
|
C1CC1
|
C6H9NO3
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAEAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAQAAAAAAAAGgAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAACAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 19
| 10
| 19
| 1
| 0
| 143.059998
| -0.3082
| 57.610001
| 0.551235
| 2
| 1
| 3
| 0.666667
| 8
| 0.004972
| 173.831741
| 0.000755
| 114.460892
| 0.00259
| 3.269463
|
1-(formyl-methylamino)cyclopropane-1-carboxylic acid;1-(formyl-methyl-amino)cyclopropane-1-carboxylic acid;1-(formyl-methylamino)-1-cyclopropanecarboxylic acid;1-(methanoyl-methyl-amino)cyclopropane-1-carboxylic acid
|
1-(formyl-methylamino)cyclopropane-1-carboxylic acid
|
GDB10_2.2M_Full
| 0train
|
||||
InChI=1S/C8H12N2/c1-2-8-9-6-4-3-5-7-10-8/h3-6H,2,7H2,1H3,(H,9,10)
|
BZTWILAMGQJGFQ-UHFFFAOYSA-N
|
[C][C][C][=N][C][=C][C][=C][C][N][Ring1][Branch2]
|
CCC1=NC=CC=CCN1
|
C1=CCNC=NC=C1
|
C8H12N2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAACAAgAAAAgAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAQAAAAAAAIAQAACAAAAEAAAAAAAEAgAAAQAAAAAAAAABAAAAAAAABAAAAA==
| 10
| 22
| 10
| 22
| 1
| 0
| 136.100006
| 1.468
| 24.389999
| 0.579623
| 2
| 1
| 1
| 0.375
| 8
| 0.374434
| 177.696609
| 0.000843
| 97.179939
| 0.002829
| 3.81995
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H12IN3O2/c1-7(2)10-11(12)14-6-8(15-10)5-9(16)17-4-3-13/h6-7H,4-5H2,1-2H3
|
PYJJMLXBUUNTCM-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][C][=N][C][Branch1][#Branch2][C][C][=Branch1][C][=O][O][C][C][#N][=C][N][=C][Ring1][=N][I]
|
CC(C)C1=NC(CC(=O)OCC#N)=CN=C1I
|
c1cnccn1
|
C11H12IN3O2
|
AgAAAAAAAAAAAAEAAAAAAAAACAEAAAAAAAAAAAAAAAAAAAAIAAAAAKAAAAAAACAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAABCAABACAAAAAEAAAAIAAAABAAIAAAAAAAAAAgAAAAAAAAAAAAAgAAAABAAAAAAAAAAAAAgAAAAIAAACAAAAAAAAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAAAAABAFAAAAAAAAABAgAAAAAAAAAASAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAgQAAAAAAAAAAAAAAAAAAIAA==
| 17
| 29
| 17
| 29
| 1
| 1
| 345
| 1.81388
| 75.870003
| 0.614596
| 5
| 0
| 4
| 0.454545
| 13
| 0.017598
| 454.52002
| 0.000987
| 227.023468
| 0.006538
| 3.158432
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H9N3O/c7-4-5-6(8)9-2-1-3-10-5/h5H,1-3H2,(H2,8,9)
|
XPLRBUXLFMHVHZ-UHFFFAOYSA-N
|
[N][=C][N][C][C][C][O][C][Ring1][#Branch1][C][#N]
|
N=C1NCCCOC1C#N
|
N=C1COCCCN1
|
C6H9N3O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAgAAAAAAgAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEABAAAAAAAAAAAAAAAAABAAAQAAAAAAEAAACAAAAAAAEAAAEAAAAAAAAAAAAgQAAAAIAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAABAAAAQAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 19
| 10
| 19
| 1
| 0
| 139.070007
| -0.13425
| 68.900002
| 0.490677
| 3
| 2
| 0
| 0.666667
| 7
| 0.00576
| 172.32196
| 0.000697
| 133.594971
| 0.002759
| 4.39662
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C10H18N2O4S/c1-3-15-5-8(14)7(13)4-12-9-6(2)16-10(11)17-9/h7-8,11-14H,3-5H2,1-2H3
|
JVGDAXUIOVZDFK-UHFFFAOYSA-N
|
[C][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][N][C][=C][Branch1][C][C][O][C][=Branch1][C][=N][S][Ring1][#Branch1]
|
CCOCC(O)C(O)CNC1=C(C)OC(=N)S1
|
N=c1occs1
|
C10H18N2O4S
|
AgAEAAAABAAAAAEAAABAAAAAAAAEAAAAAAQAAAgAAAAAAAAAQAAAAAAAACAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAQACAAAAQAAEACACAAAAAAQAAAAAAAAAAAIAAAAAMAAAAAAAAEQAAAAAAAAAAAAAEAAAAAAAAEAAQAgAAAAAAAAAAAAACAQAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==
| 17
| 35
| 17
| 35
| 1
| 1
| 262.100006
| 0.29919
| 98.709999
| 0.566247
| 7
| 4
| 7
| 0.7
| 12
| 0.495394
| 389.902771
| 0.001047
| 239.493958
| 0.006811
| 4.252239
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C21H30N2/c1-5-22(6-2)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)23(7-3)8-4/h9-16H,5-8,17H2,1-4H3
|
MIERBLCDXYWVTF-UHFFFAOYSA-N
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][C]
|
CCN(CC)c1ccc(Cc2ccc(N(CC)CC)cc2)cc1
|
c1ccc(Cc2ccccc2)cc1
|
C21H30N2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAQABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAQAAAAAQAAAAAAAAAAAAAAggAgAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAABABAAAAAAAAAAAAAAIAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAgA==
| 23
| 53
| 24
| 54
| 2
| 2
| 310.23999
| 4.9698
| 6.48
| 0.678982
| 2
| 0
| 8
| 0.428571
| 8
| 10.729896
| 510.295502
| 0.001318
| 99.307259
| 0.007341
| 1.84771
|
135-91-1
|
4-[(4-diethylaminophenyl)methyl]-N,N-diethylaniline;4-[(4-diethylaminophenyl)methyl]-N,N-diethyl-aniline;[4-(4-diethylaminobenzyl)phenyl]-diethyl-amine;135-91-1;Benzenamine, 4,4'-methylenebis[N,N-diethyl-;AIDS-019176;AIDS019176;4,4'-Methylenebis(N,N-diethylaniline);Benzenamine, 4,4'-methylenebis(N,N-diethyl-;EINECS 205-224-4;Oprea1_484825;EU-0034571;ZINC01847725
|
4-[(4-diethylaminophenyl)methyl]-N,N-diethylaniline
|
NIST_Full
| 0train
|
|||
InChI=1S/C4H6N2O2/c1-2-3(6-8)4(5)7/h2,8H,1H2,(H2,5,7)
|
UPHOROBREWQBLQ-UHFFFAOYSA-N
|
[N][C][=Branch1][C][=O][C][Branch1][Ring1][C][=C][=N][O]
|
NC(=O)C(C=C)=NO
|
C4H6N2O2
|
AAAAAEAAAAAAAAAIAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAABAAAACAAAAAAAAAAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAACAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 8
| 14
| 7
| 13
| 0
| 0
| 114.040001
| -0.5121
| 75.68
| 0.287899
| 3
| 2
| 2
| 0
| 6
| 0.004129
| 138.97374
| 0.000659
| 110.594978
| 0.001944
| 3.86807
|
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C6H6N2O2/c9-3-4-1-5-7-2-6(10)8(4)5/h2-4,10H,1H2
|
VYWUUUORBUFFBB-UHFFFAOYSA-N
|
[O][C][=C][N][=C][C][C][Branch1][Ring1][C][=O][N][Ring1][=Branch2][Ring1][=Branch1]
|
OC1=CN=C2CC(C=O)N12
|
c1cn2c(n1)CC2
|
C6H6N2O2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAAAAAAAAAEAAAAACAAACAAAAAAAAAAAAAAAAAAAAAAAAAAABAACAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAQAAgAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAgBABAAAAAAAAABAAAAAAAAAAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAEAAAAAAAAAAAAAAA==
| 10
| 16
| 11
| 17
| 2
| 1
| 138.039993
| -0.1152
| 55.119999
| 0.550446
| 4
| 1
| 1
| 0.333333
| 9
| 0.005843
| 265.775238
| 0.000685
| 165.258377
| 0.002892
| 4.340009
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H23N3O2/c1-7(16)10(2,3)8-5-12(15,6-13)11(4,14)9(8)17/h7-9,16-17H,5,14-15H2,1-4H3
|
OGZWNLOSAIUNOB-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][N][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][C][N][C][Ring1][#Branch2][O]
|
CC(O)C(C)(C)C1CC(N)(C#N)C(C)(N)C1O
|
C1CCCC1
|
C12H23N3O2
|
AgAAAAAAAAAAAAACAAAEAAAAAAAAAIAAAAAAAAgAAAAAAAAIAACAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAhAAAAAAAAAAAAAAAAARAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAYAAABAAAAAAAAAAIABAAAAAAAAAAAAAAAABEBAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAEAEAAAAAAAAAAAAAAAgACAA==
| 17
| 40
| 17
| 40
| 1
| 0
| 241.179993
| -0.28732
| 116.290001
| 0.52999
| 5
| 4
| 2
| 0.916667
| 8
| 0.351302
| 346.150116
| 0.001066
| 185.215775
| 0.006059
| 5.14162
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H11NO3S/c1-4-3-6-5(2)10(7,8)9-4/h4-6H,3H2,1-2H3
|
JULOKVPUFJOAGX-UHFFFAOYSA-N
|
[C][C][C][N][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][Ring1][=Branch2]
|
CC1CNC(C)S(=O)(=O)O1
|
O=S1(=O)CNCCO1
|
C5H11NO3S
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAGAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAIAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 21
| 10
| 21
| 1
| 0
| 165.050003
| -0.3295
| 55.400002
| 0.499319
| 4
| 1
| 0
| 1
| 8
| 0.004705
| 210.932953
| 0.000661
| 158.271179
| 0.002514
| 4.746795
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H9NO/c1-7(5-9)8-3-2-4-10-6-8/h6H,1-4H2
|
PZUQWXGBRCHXJX-UHFFFAOYSA-N
|
[C][=C][Branch1][Ring1][C][#N][C][=C][O][C][C][C][Ring1][=Branch1]
|
C=C(C#N)C1=COCCC1
|
C1=COCCC1
|
C8H9NO
|
AAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEABAAAAAABAAAAAAAAAABAAIgAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAEAQAAAAAAAAAAAAAAAAAAAAAAAAAAAIAQAAAAAAAAAAAAAAAAAAAAAAAABAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAEAAAAAAAAAAAAAAAQAAAAAAAAAIAAAAEAAAAAAAsAgAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 19
| 10
| 19
| 1
| 0
| 135.070007
| 1.76048
| 33.02
| 0.513074
| 2
| 0
| 1
| 0.375
| 8
| 0.0056
| 209.787704
| 0.000663
| 103.493484
| 0.002801
| 3.815189
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C13H23NO3/c1-5-6-10-7-11(17)13(4,14-9(2)16)12(10,3)8-15/h10,15H,5-8H2,1-4H3,(H,14,16)
|
QJSKTRDDJUMCLN-UHFFFAOYSA-N
|
[C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][O][Branch1][C][C][C][O]
|
CCCC1CC(=O)C(C)(NC(C)=O)C1(C)CO
|
O=C1CCCC1
|
C13H23NO3
|
AAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAwIAAIAAAAAAAQAQABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgBAAAAEAAAAAAAAAAAAAAAAAABIAAAAAhAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAoAAAAAEgAAAAAAAAAAAAAAAQAAAAAAAEAAAAAAAAAABAAAAAAAAAAAAAAgABABAAAgAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAABAAAAAAAAAAAAAAAAoAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 17
| 40
| 17
| 40
| 1
| 0
| 241.169998
| 1.2689
| 66.400002
| 0.778612
| 3
| 2
| 4
| 0.846154
| 10
| 0.581936
| 335.556274
| 0.001092
| 189.892227
| 0.006313
| 4.292101
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C14H30N2O/c1-5-14(9-16-7-6-11(3)17)12(4)10(2)8-13(14)15/h10-13,16-17H,5-9,15H2,1-4H3
|
ZMMMGTZHAUNBIJ-UHFFFAOYSA-N
|
[C][C][C][Branch1][#Branch2][C][N][C][C][C][Branch1][C][C][O][C][Branch1][C][N][C][C][Branch1][C][C][C][Ring1][=C][C]
|
CCC1(CNCCC(C)O)C(N)CC(C)C1C
|
C1CCCC1
|
C14H30N2O
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAABAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAgAAIAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAQAAgAAAAAEgAAAAAAAAAAAAAAAQgIAAAAAAAAAAABgAAAAAAQACgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAEAAgAAAAAACAAAAAAAAAAAAAAAAAAAEAAAgAAAAABAAAAAAAAAAEAAAAAAAAAABAAA==
| 17
| 47
| 17
| 47
| 1
| 0
| 242.240005
| 1.7465
| 58.279999
| 0.621944
| 3
| 3
| 6
| 1
| 8
| 0.345829
| 232.2621
| 0.001029
| 153.630814
| 0.006699
| 4.500571
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C12H21N3O2/c1-8-12(2)7-16-6-9(17-12)5-15-4-3-10(14-8)11(15)13/h8-10,13-14H,3-7H2,1-2H3
|
BGQFYZVUSYQMRT-UHFFFAOYSA-N
|
[C][C][N][C][C][C][N][Branch1][#C][C][C][C][O][C][C][Ring1][N][Branch1][C][C][O][Ring1][#Branch1][C][Ring1][=N][=N]
|
CC1NC2CCN(CC3COCC1(C)O3)C2=N
|
N=C1C2CCN1CC1COCC(CN2)O1
|
C12H21N3O2
|
AAAAAAIBAAAAAAAgAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAQAACAAAAAAAAAAACAAAAAAAAAAAAAAAABAIAIAAAAAAAAAAAAAACAAAAAAAEAAAAgEAQAAAAIAAAAAAAAAAAAAAAAAQAAAAAAAAAAAECABAAAAAAAAAAAAAgAAAAAEkAAAQAAAAQAAAAAAAAQAAAAAAAAAQAAAAAABAAAASAAIAAAAAABABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAABEAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA==
| 17
| 38
| 19
| 40
| 3
| 0
| 239.160004
| 0.20377
| 57.580002
| 0.634023
| 4
| 2
| 0
| 0.916667
| 10
| 1.487169
| 335.712433
| 0.001166
| 250.58194
| 0.006972
| 6.470053
|
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H7N3O2/c6-3-2(1-9)4(7)8-5(3)10/h1,8,10H,6-7H2
|
AOPKJFBVSXXYMF-UHFFFAOYSA-N
|
[N][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][N][=C][Branch1][C][O][N][Ring1][=Branch2]
|
NC1=C(C=O)C(N)=C(O)N1
|
c1cc[nH]c1
|
C5H7N3O2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAEgAAAAABAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAQBAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAgAAQAAAAAAAAgAAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAQAAAAAACAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 17
| 10
| 17
| 1
| 1
| 141.050003
| -0.3028
| 105.129997
| 0.402593
| 4
| 4
| 1
| 0
| 7
| 0.384997
| 266.101929
| 0.000813
| 145.255127
| 0.002684
| 3.640469
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H12N2O/c10-5-8-9-4-6-1-2-7(9)3-6/h5-7H,1-4H2,(H,8,10)
|
YJBJZKRJSFNBQS-UHFFFAOYSA-N
|
[O][=C][N][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1]
|
O=CNN1CC2CCC1C2
|
C1CC2CC1CN2
|
C7H12N2O
|
AAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAQBAgAAAAAAAAAAAAAAAAAIAAAAQAAAAAAAAAAAAAAAAAAAAAQABIAIAAAAAAAAAAAAAAAAAAAQAAAAAQAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAgBAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAA==
| 10
| 22
| 11
| 23
| 2
| 0
| 140.089996
| 0.1317
| 32.34
| 0.552911
| 2
| 1
| 2
| 0.857143
| 7
| 0.009067
| 157.685089
| 0.000763
| 117.258385
| 0.002971
| 4.878628
|
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H16N2O4/c1-7-3-2-4-11(9(7)15)10(17-6-14)16-5-8(12)13-11/h6-7,10H,2-5H2,1H3,(H2,12,13)
|
CNCPGRZZNJQXRZ-UHFFFAOYSA-N
|
[C][C][C][C][C][C][Branch1][=C][N][=C][Branch1][C][N][C][O][C][Ring1][#Branch1][O][C][=O][C][Ring1][#C][=O]
|
CC1CCCC2(N=C(N)COC2OC=O)C1=O
|
O=C1CCCCC12COCC=N2
|
C11H16N2O4
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAACAAAAgBAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAABAEAAADAAAAEAAAAAAAAAAAACAQAAAEAAAAAAAAAAAAAAEAAAAAAAEAAAAAQAAgQAAAAEgAACAAAAAAAACAAAAQIAAAAAAAJAAABAAAAAAAAACAAIAAAAAAAABAAAAAAAAAAAAQCAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAEAAAAAAAIAABAAAAAAAg==
| 17
| 33
| 18
| 34
| 2
| 0
| 240.110001
| 0.0008
| 90.980003
| 0.685919
| 6
| 1
| 2
| 0.727273
| 12
| 0.223736
| 357.380585
| 0.00108
| 221.555634
| 0.006855
| 5.107727
|
GDB17_50M_Random_Sample_100k
| 0train
|
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