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class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C10H16/c1-5-10(6-8(2)3)7-9(10)4/h5,9H,1-2,6-7H2,3-4H3 | PPWURLSTPBYHDA-UHFFFAOYSA-N | [C][C][C][C][Ring1][Ring1][Branch1][#Branch1][C][C][Branch1][C][C][=C][C][=C] | CC1CC1(CC(C)=C)C=C | C1CC1 | C10H16 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAoAAAAAAAAAAAAEAACAAAEAAAAAAAAAEAAAAAEoAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAQAAA== | 10 | 26 | 10 | 26 | 1 | 0 | 136.130005 | 3.1648 | 0 | 0.522674 | 0 | 0 | 3 | 0.6 | 5 | 0.015003 | 166.877121 | 0.000742 | 56.339851 | 0.002687 | 4.407198 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H22N4/c1-3-12-10(13)8(5-15-11(12)14)4-9-7(2)6-16(9)12/h7-10H,3-6,13H2,1-2H3,(H2,14,15) | RXWJKXTVDUEMBK-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][N][C][Branch1][#Branch1][C][N][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][C][C][N][Ring1][=C][Ring1][Branch1] | CCC12C(N)C(CN=C1N)CC1C(C)CN21 | C1=NCC2CC1N1CCC1C2 | C12H22N4 | AAAAAAAAAAAAAAEAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAAAAQEAAAAAAAAIAAAAQAAAAAAAAAAAAAAAAAAAIAAAAAIAAEAAAAAAAAAAAAIACAAAAAECAAAAAAAAAAAAAAAgAAAAAEgAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAQACAAAAAAgAAAAhAAQAAAAAAAAAACAAAAAAAAQAAAIAAAEAAAAAAAAAAAAAAQAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 16 | 38 | 18 | 40 | 3 | 0 | 222.179993 | 0.1735 | 67.639999 | 0.664533 | 4 | 2 | 1 | 0.916667 | 8 | 1.536639 | 328.980438 | 0.001082 | 208.546097 | 0.006306 | 5.900413 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H16N2/c1-7-2-3-10(5-7)6-8-4-9-8/h7-9H,2-6H2,1H3 | WFXLILNXEJXLED-UHFFFAOYSA-N | [C][C][C][C][N][Branch1][#Branch1][C][C][C][N][Ring1][Ring1][C][Ring1][=Branch2] | CC1CCN(CC2CN2)C1 | C1CCN(CC2CN2)C1 | C8H16N2 | AAgAAAAAAAAAAIEAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAQAECAAAIAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAQAAAAAAAAAABAAAAAACAAAAAAACAAIAAAAAAAAAAAAAAAAAAAAAAAAABBAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 26 | 11 | 27 | 2 | 0 | 140.130005 | 0.3 | 25.18 | 0.558046 | 2 | 1 | 2 | 1 | 6 | 0.011405 | 120.426003 | 0.000684 | 124.993721 | 0.002804 | 3.222167 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H5N3O/c1-3-4(1)10-9-6-5(3)7-2-8-6/h2-4H,1H2 | INHGGZCDWWFTIQ-UHFFFAOYSA-N | [C][C][O][N][=C][N][=C][N][=C][Ring1][Branch1][C][Ring1][#Branch2][Ring1][=Branch2] | C1C2ON=C3N=CN=C3C12 | C1=NC2=NOC3CC3C2=N1 | C6H5N3O | AIAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAEAACAAAAAAABAABAAAAAAEQAAAQAAAAAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAIAAAAAEAAAAAAQAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAEAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAAAAAABAgAAAAA== | 10 | 15 | 12 | 17 | 3 | 0 | 135.039993 | 0.2015 | 46.310001 | 0.467687 | 4 | 0 | 0 | 0.5 | 9 | 0.527061 | 278.717529 | 0.000875 | 176.81076 | 0.002972 | 5.053828 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H8O2/c1-4(8)6-2-5(6)3-7/h3,5-6H,2H2,1H3 | ZFEDDULOQJIZJU-UHFFFAOYSA-N | [C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=O] | CC(=O)C1CC1C=O | C1CC1 | C6H8O2 | AAAEAAAAAAAAgAAAAAAAQAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAoAAAAAQgAAAAAAAAAAAAEAAAAAIAAACAAAAAAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 8 | 16 | 8 | 16 | 1 | 0 | 112.050003 | 0.4104 | 34.139999 | 0.484695 | 2 | 0 | 2 | 0.666667 | 5 | 0.761989 | 128.490219 | 0.000865 | 78.604515 | 0.001959 | 3.898129 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H12N2O/c1-4-6(10)9-7(4,2)5-3-8-5/h4-5,8H,3H2,1-2H3,(H,9,10) | PPOYIDGTARANAJ-UHFFFAOYSA-N | [C][C][C][=Branch1][C][=O][N][C][Ring1][Branch1][Branch1][C][C][C][C][N][Ring1][Ring1] | CC1C(=O)NC1(C)C1CN1 | O=C1CC(C2CN2)N1 | C7H12N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAQAAAAAEAAAAAAAAAAAAAAAAgABAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABAAAACAAAAAAAAAAABAAAABAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 11 | 23 | 2 | 0 | 140.089996 | -0.5172 | 51.040001 | 0.380252 | 2 | 2 | 1 | 0.857143 | 7 | 0.010217 | 197.782791 | 0.000764 | 150.349869 | 0.002831 | 4.718113 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H15N/c1-7(2)5-8(3)6-9-4/h5,9H,3,6H2,1-2,4H3 | AEJBTMWZQZPMDI-UHFFFAOYSA-N | [C][N][C][C][=Branch1][C][=C][C][=C][Branch1][C][C][C] | CNCC(=C)C=C(C)C | C8H15N | AAAAAAAAAIAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABBEIAAAAAAgAAAAAAAAABAAAAAQAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAAAAAAAAAAEAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAA== | 9 | 24 | 8 | 23 | 0 | 0 | 125.120003 | 1.7282 | 12.03 | 0.5663 | 1 | 1 | 3 | 0.5 | 5 | 0.005249 | 118.529327 | 0.000614 | 61.457638 | 0.002094 | 3.361009 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3 | ROSXARVHJNYYDO-UHFFFAOYSA-N | [C][C][C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][I][C][=Branch1][C][=O][C][Branch1][C][I][=C][Ring1][=Branch2] | CCCOC(=O)Cn1cc(I)c(=O)c(I)c1 | O=c1cc[nH]cc1 | C10H11I2NO3 | ACAAAAAAAAAAAAEAAAAAAAAACCCAAAAAAAAAAAAAAAAAAQAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAgAAAAAAAAQAAAAAAAAAAABCAAAACAAAAAAAAAAAAAAAAABIAAAAAAAAACQAAAAAAAAACAAAgAAAAAAAAAAAAABAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAIBAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAQAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 16 | 27 | 16 | 27 | 1 | 1 | 446.880005 | 2.0107 | 48.299999 | 0.524801 | 4 | 0 | 4 | 0.4 | ##TITLE=Propyliodone
##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=587-61-1
##$NIST MASS SPEC NO=119134
##MOLFORM=C10 H11 I2 N O3
##MW=447
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=51
##LASTX=448
##FIRSTY=3371
##MAXX=448
##MINX=51
##MAXY=9999
##MINY=114
##NPOINTS=38
##PEAK TABLE=(XY..XY)
51,3371 53,5547 64,1240 78,3000
79,2012 91,872 94,664 105,452
106,2159 127,9999 128,1950 135,2351
151,943 152,483 164,235 165,378
178,1493 180,565 191,431 197,587
205,1578 207,1311 208,1200 219,614
220,271 232,943 233,1414 252,682
253,1426 269,776 278,6609 279,352
320,114 332,122 360,4261 361,428
447,3580 448,258
##END= | 11 | 0.289774 | 415.930542 | 0.001108 | 161.54953 | 0.005408 | 2.964656 | 587-61-1 | propyl 2-(3,5-diiodo-4-oxopyridin-1-yl)acetate;propyl 2-(3,5-diiodo-4-oxo-1-pyridyl)acetate;2-(3,5-diiodo-4-oxo-1-pyridyl)acetic acid propyl ester;2-(3,5-diiodo-4-keto-1-pyridyl)acetic acid propyl ester;propyl 2-(3,5-diiodo-4-oxo-pyridin-1-yl)ethanoate;587-61-1;propyl (3,5-diiodo-4-oxopyridin-1(4H)-yl)acetate;1(4H)-Pyridineacetic acid, 3,5-diiodo-4-oxo-, propyl ester;3,5-Diiodo-4-oxo-1(4H)-pyridineacetic acid propyl ester;3,5-Diiodo-4-pyridone-N-acetic acid propyl ester;5-21-07-00164 (Beilstein Handbook Reference);A. G. 33-107;A.G. 33-107;BRN 0206829;Bronchodiagnostin;Bronkhodiagnostin;Brosombra;Dionosil;Diostril;EINECS 209-603-5;NSC 97103;PROPYLIODONE;Propiliodona [INN-Spanish];Propiodone;Propyl 3,5-diiodo-4-oxo-1(4H)-pyridineacetate;Propyl 3,5-diiodo-4-pyridone-N-acetate;Propyliodone [USAN:BAN:INN:JAN];Propyliodonum [INN-Latin];D01755;Dionosil oily;Dionosil oily (TN);Propyliodone (JAN/USP);NSC97103;Propyl-3,5-diiodo-4-oxo-1(4H)pyridineacetate;Propyliodon;WLN: T6N DVJ A1VO3 CI EI | propyl 2-(3,5-diiodo-4-oxopyridin-1-yl)acetate | NIST_Full | 0train
|
||
InChI=1S/C14H23NO2/c1-10(16)3-4-12-7-11-5-6-15-14(2,8-11)9-13(12)17/h11-12,15H,3-9H2,1-2H3 | BTHQKJVVCLDHPA-UHFFFAOYSA-N | [C][C][=Branch1][C][=O][C][C][C][C][C][C][C][N][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Ring1][O][=O] | CC(=O)CCC1CC2CCNC(C)(C2)CC1=O | O=C1CCC2CCNC(C1)C2 | C14H23NO2 | AAAAAAAAAAAAAIEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAACBAAAAAAAAAQABAAAAIAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAAAAAQAAAIAAAAABAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAoAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABCAQAAAAIAAAAAAAABAAAAAABAAAQgAAABAAAAAAAAAAAEAAEAAAAAAACAAAAAAAAAAACAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAABAAAAAAIAAAAAAA== | 17 | 40 | 18 | 41 | 2 | 0 | 237.169998 | 2.093 | 46.169998 | 0.817272 | 3 | 1 | 3 | 0.857143 | 8 | 0.794628 | 326.183899 | 0.001058 | 181.137344 | 0.006737 | 5.126295 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H5N3O/c9-5-7-6-4-2-1-3-8(4)5/h1-3,6H,(H,7,9) | QRNFYVBUIWORLO-UHFFFAOYSA-N | [O][=C][N][N][C][=C][C][=C][N][Ring1][Branch2][Ring1][Branch1] | O=C1NNC2=CC=CN12 | O=c1[nH][nH]c2cccn12 | C5H5N3O | AAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAABAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAAQAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAgABAAAAAggAAAAAAAAAAA== | 9 | 14 | 10 | 15 | 2 | 2 | 123.040001 | -0.0443 | 53.060001 | 0.506878 | 2 | 2 | 0 | 0 | 8 | 0.005584 | 321.399139 | 0.000748 | 137.866394 | 0.002601 | 3.539843 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 | JGEGJYXHCFUMJF-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][C][C][=O] | CC(C)CCC=O | C6H12O | AgAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAACAABAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAA== | 7 | 19 | 6 | 18 | 0 | 0 | 100.089996 | 1.6215 | 17.07 | 0.492399 | 1 | 0 | 3 | 0.833333 | 4 | 0.234983 | 48.141708 | 0.000726 | 42.679699 | 0.001515 | 2.423285 | 1119-16-0 | 4-METHYLPENTANAL;4-Methylvaleraldehyde;1119-16-0;AI3-30050;Pentanal, 4-methyl-;CHEBI:17998;3-01-00-02836 (Beilstein Handbook Reference);4-METHYLPENTALDEHYDE;4-METHYLPENTANAL;isocaproaldehyde;isohexanal;BRN 0506059;EINECS 214-273-0;4-Methyl valeraldehyde;Valeraldehyde, 4-methyl-;C02373;4-Methylvaleraldehyde | 4-METHYLPENTANAL | NIST_Full | 0train
|
||||
InChI=1S/C7H14N2O/c1-8-4-7(10)5-2-3-9-6(5)7/h5-6,8-10H,2-4H2,1H3 | NWAOCCDIPFNLAE-UHFFFAOYSA-N | [C][N][C][C][Branch1][C][O][C][C][C][N][C][Ring1][#Branch1][Ring1][Branch1] | CNCC1(O)C2CCNC12 | C1CC2CC2N1 | C7H14N2O | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAACAAAAAAAAAAIAAAAAAAAAAAAAAEAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAgAAAAAMgAAAAAAAAQAAAAQBQAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAACAAAAAEAACEAAAAAAAAAIAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAA== | 10 | 24 | 11 | 25 | 2 | 0 | 142.110001 | -1.0714 | 44.290001 | 0.459751 | 3 | 3 | 2 | 1 | 6 | 0.647362 | 138.541534 | 0.000817 | 122.01001 | 0.002858 | 4.739146 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H11N3O2/c1-8(4-7-10-2)5(9)3-6/h4H,3,6H2,1-2H3 | RMEMGAOEJVTKIG-UHFFFAOYSA-N | [C][O][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][N] | CON=CN(C)C(=O)CN | C5H11N3O2 | ABAACAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAIAAAAAAAAAAAAIAAAAAAAgAAAAACAAAAAAAAAAAAAAAgIAAAAAAAAAAAAgAAAAAAAAAAAAAAAAgIAAAAAAAAAEAAAAAAAAAAABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAABAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 9 | 20 | 0 | 0 | 145.089996 | -1.0068 | 67.919998 | 0.314211 | 4 | 1 | 3 | 0.6 | 8 | 0.004253 | 134.854752 | 0.000661 | 150.546097 | 0.002717 | 3.660295 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C11H12O3/c1-10-2-5-8(13)6-3-11(6,9(5)10)14-7(10)4-12/h4-7,9H,2-3H2,1H3 | AXCMCQJZIYXQQZ-UHFFFAOYSA-N | [C][C][C][C][C][Ring1][Ring2][C][Branch1][=Branch2][C][C][Ring1][Ring1][C][Ring1][=Branch1][=O][O][C][Ring1][O][C][=O] | CC12CC3C1C1(CC1C3=O)OC2C=O | O=C1C2CC3COC4(CC14)C32 | C11H12O3 | AAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgAEAAABAEAgABAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAEkAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAFAAAAAAAAAAAAAAAABCAAAAAAAAAAIAAgCAAAAAAIAgAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAIAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAA== | 14 | 26 | 17 | 29 | 4 | 0 | 192.080002 | 0.5679 | 43.369999 | 0.570283 | 3 | 0 | 1 | 0.818182 | 8 | 3.91801 | 374.728943 | 0.001015 | 179.20903 | 0.005235 | 5.886745 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C12H21N3O2/c1-4-10(3,16)12-5-11(14,8-17-12)7-15-9(12,2)6-13/h15-16H,4-5,7-8,14H2,1-3H3 | JZKDPVHFDSVDNH-UHFFFAOYSA-N | [C][C][C][Branch1][C][C][Branch1][C][O][C][C][C][Branch1][C][N][Branch1][Branch1][C][O][Ring1][=Branch1][C][N][C][Ring1][=Branch2][Branch1][C][C][C][#N] | CCC(C)(O)C12CC(N)(CO1)CNC2(C)C#N | C1NCC2CC1CO2 | C12H21N3O2 | AAAAAAAAAAAAAAEAAAAEAAAAAAAAEAAAAAAAAAAAAAAAABAAwAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAABAAAAAAAAAAAAAAABAAAAAAIAAAAAkABAAAQAAAAAAAAAAAAABAAIAAAAAAAEgAAAAAAAEAAEAAAAAAAAAAAAAAAAIAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAQAAAAAgBAAAACAAAAAAAAAAAAABAAAABAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAACEAAAAAAAAAAACAA== | 17 | 38 | 18 | 39 | 2 | 0 | 239.160004 | -0.11052 | 91.300003 | 0.625151 | 5 | 3 | 2 | 0.916667 | 9 | 0.73764 | 378.437256 | 0.001118 | 231.255127 | 0.006398 | 6.129525 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H8N2O2/c7-6-2-5(9)3-1-4(3)8(6)10/h3-4,7,10H,1-2H2 | XKVUWSQSVMQLRE-UHFFFAOYSA-N | [O][N][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][Ring1][Branch2][=N] | ON1C2CC2C(=O)CC1=N | N=C1CC(=O)C2CC2N1 | C6H8N2O2 | AAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAAQAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAACAAAAAAAAAAAAAAAAECAAAAAAAAAAAAABAggAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAoAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAACAAAAAAAAAACAAAAAAAAAA== | 10 | 18 | 11 | 19 | 2 | 0 | 140.059998 | 0.01617 | 64.389999 | 0.498046 | 3 | 2 | 0 | 0.666667 | 7 | 0.477819 | 213.79335 | 0.000853 | 146.410385 | 0.00286 | 4.777812 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H14N2O/c1-5(3-8)7(4-10)2-6(7)9/h6,10H,1-4,8-9H2 | YWVSQPSDGCVUTA-UHFFFAOYSA-N | [N][C][C][=Branch1][C][=C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][N] | NCC(=C)C1(CO)CC1N | C1CC1 | C7H14N2O | AAAACAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAEgAgAAAEAAAAAAAAAAAAAAAAAgKAAAAAAAAAAAAAAAAAAAAAEAAAAAAAABAAAAABAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAABAAAAAAAAACAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 142.110001 | -0.789 | 72.269997 | 0.45214 | 3 | 3 | 3 | 0.714286 | 6 | 0.00703 | 153.685089 | 0.00064 | 96.967415 | 0.002604 | 4.691963 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C30H28/c1-21-5-13-25(14-6-21)29(26-15-7-22(2)8-16-26)30(27-17-9-23(3)10-18-27)28-19-11-24(4)12-20-28/h5-20H,1-4H3 | KNBCWMJBIJTDTC-UHFFFAOYSA-N | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring1][#Branch2][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] | Cc1ccc(C(=C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1 | c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 | C30H28 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAEAABAAAAAAAAAAACAAAAAAAAAAgAAAAAAAQAAAAAAAAAAAAAAAAAAAA== | 30 | 58 | 33 | 61 | 4 | 4 | 388.220001 | 7.92768 | 0 | 0.311369 | 0 | 0 | 4 | 0.133333 | 7 | 863.375244 | 963.003418 | 0.002235 | 101.359398 | 0.011465 | 1.407865 | 5831-43-6 | 1-methyl-4-[1,2,2-tris(4-methylphenyl)ethenyl]benzene;1-methyl-4-[1,2,2-tris(4-methylphenyl)vinyl]benzene;5831-43-6;Tetra-p-tolylethene | 1-methyl-4-[1,2,2-tris(4-methylphenyl)ethenyl]benzene | NIST_Full | 0train
|
|||
InChI=1S/C8H9NO/c1-4-8(10-3)7(2)5-6-9/h1H,5H2,2-3H3 | OBEVCNGAXUPBDT-UHFFFAOYSA-N | [C][O][C][Branch1][Ring1][C][#C][=C][Branch1][C][C][C][C][#N] | COC(C#C)=C(C)CC#N | C8H9NO | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAgAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAABAAIAAAAAAAgAAAAAAAAAACAAAAAAAAEAAAAAAAAIAAAAgBgAAAAIAAIAAAAAAAQAAAAAABAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 9 | 18 | 0 | 0 | 135.070007 | 1.45368 | 33.02 | 0.423836 | 2 | 0 | 2 | 0.375 | 8 | 0.423772 | 214.392548 | 0.00078 | 97.738594 | 0.002591 | 4.039312 | GDB10_2.2M_Full | 0train
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InChI=1S/C7H12O3/c1-5(4-10-3)7(9)6(2)8/h6,8H,1,4H2,2-3H3 | GNBWTTKGEXOONO-UHFFFAOYSA-N | [C][O][C][C][=Branch1][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][O] | COCC(=C)C(=O)C(C)O | C7H12O3 | AgAAAAAAAAAAAAEAAAAAAAAAAAAAABAAAAAAAAgAAAAAAAAIAAgAAAAAAAAAAAAAABCAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAAAAAAAAAACAAAAAAgAEAAAAAAAgAAACAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAABAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 144.080002 | 0.1389 | 46.529999 | 0.570698 | 3 | 1 | 4 | 0.571429 | 7 | 0.004601 | 137.786652 | 0.000614 | 105.189476 | 0.002562 | 3.507337 | GDB10_2.2M_Full | 0train
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InChI=1S/C8H14O2/c1-3-8(4-5-9)7(2)6-10/h3,8-10H,1-2,4-6H2 | RSRGKIJRURKIBH-UHFFFAOYSA-N | [O][C][C][C][Branch1][Ring1][C][=C][C][=Branch1][C][=C][C][O] | OCCC(C=C)C(=C)CO | C8H14O2 | AgAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAQAAAAAAAIAAAAAAAAAAAAAAAAAAAABBAAAAAAAIAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 9 | 23 | 0 | 0 | 142.100006 | 0.7195 | 40.459999 | 0.555163 | 2 | 2 | 5 | 0.5 | 6 | 0.675312 | 118.426003 | 0.000806 | 76.264664 | 0.002573 | 4.079742 | GDB10_2.2M_Full | 0train
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InChI=1S/C6H11NO2/c8-1-2-9-5-6-3-7-4-6/h1,6-7H,2-5H2 | QBVLLWDGPPMPOP-UHFFFAOYSA-N | [O][=C][C][O][C][C][C][N][C][Ring1][Ring2] | O=CCOCC1CNC1 | C1CNC1 | C6H11NO2 | AAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAAAAAAAAAAAQAAgEAAAAAAAAAAAAAAAAAAAEAAAAAABEAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAQAAAAAAAA== | 9 | 20 | 9 | 20 | 1 | 0 | 129.080002 | -0.5787 | 38.330002 | 0.4075 | 3 | 1 | 4 | 0.833333 | 6 | 0.00479 | 91.058647 | 0.000609 | 85.663406 | 0.002229 | 3.147126 | GDB10_2.2M_Full | 0train
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InChI=1S/C7H12N2O/c1-7(8)9-3-2-5-10-6-4-9/h4,6,8H,2-3,5H2,1H3 | VZYFSZXCNHFORO-UHFFFAOYSA-N | [C][C][=Branch1][C][=N][N][C][C][C][O][C][=C][Ring1][#Branch1] | CC(=N)N1CCCOC=C1 | C1=COCCCN1 | C7H12N2O | AAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAgAAgAAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAACAAAAAAAEAAAAAAAABAAAAAAQAAAAAAIAAAAAAAAAAAAAAAAAAAECAAEAAAAAAAAAAAAIQAAAAAgAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAAAgAAAAAAEAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 140.089996 | 1.17707 | 36.32 | 0.404856 | 2 | 1 | 0 | 0.571429 | 8 | 0.00505 | 153.685089 | 0.000647 | 129.104752 | 0.002676 | 3.916903 | GDB10_2.2M_Full | 0train
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InChI=1S/C21H41ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23)18-19-22/h2-20H2,1H3 | IWNDNJGFFCNPKN-UHFFFAOYSA-N | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][Cl] | CCCCCCCCCCCCCCCCCCOC(=O)CCCl | C21H41ClO2 | ACAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAAABAAAIACAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAgAAAAAAIAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAEAABAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAA== | 24 | 65 | 23 | 64 | 0 | 0 | 360.279999 | 7.42 | 26.299999 | 0.135941 | 2 | 0 | 19 | 0.952381 | 10 | 44.430019 | 256.223297 | 0.00124 | 179.124481 | 0.014439 | 2.073815 | 3-chloropropanoic acid octadecyl ester;3-chloropropionic acid stearyl ester;3-Chloropropionic acid, octadecyl ester;Octadecyl 3-chloropropanoate | NIST_Full | 0train
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InChI=1S/C8H8N6O3/c1-8(5(3-10)13-15)6(14-16)4(2-9)12-7(11)17-8/h4,15-16H,1H3,(H2,11,12) | PNYXGEVTYKSHOZ-UHFFFAOYSA-N | [C][C][Branch1][P][O][C][Branch1][C][N][=N][C][Branch1][Ring1][C][#N][C][Ring1][=Branch2][=N][O][C][=Branch1][Ring1][=N][O][C][#N] | CC1(OC(N)=NC(C#N)C1=NO)C(=NO)C#N | N=C1CN=COC1 | C8H8N6O3 | AAAAAAAAAGAAAAAIAAQAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAEAAAAAAAAAAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAEABAAAAAAAIAAAAAAAAAFAAIgAAAABAAAAAAIAAAACAAAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAABAAAAAAIAAgAAAAIAAAAAAAABAQAAAAAAAAAAAAAABABAAAAAAAAAAAiAAAAAAAAAAAAACAAAAAAAAAACAAgAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 25 | 17 | 25 | 1 | 0 | 236.070007 | -0.83384 | 160.369995 | 0.305435 | 9 | 3 | 1 | 0.375 | 12 | 0.038017 | 484.469421 | 0.00111 | 278.631287 | 0.006418 | 5.278878 | GDB17_50M_Random_Sample_100k | 0train
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InChI=1S/C5H7NO3S/c7-10(8)4-2-5(10)1-3-6-9-5/h3H,1-2,4H2 | PUBCIRBCMFQUMH-UHFFFAOYSA-N | [O][=S][=Branch1][C][=O][C][C][C][Ring1][Branch1][C][C][=N][O][Ring1][Branch1] | O=S1(=O)CCC11CC=NO1 | O=S1(=O)CCC12CC=NO2 | C5H7NO3S | AAAAQAAAACAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAUAAAAAAAAAAAABCAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAQAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAABAAAgAIAAAAAAAgAAAAAAAAAAAAAAAAAA== | 10 | 17 | 11 | 18 | 2 | 0 | 161.009995 | -0.0927 | 55.73 | 0.498481 | 4 | 0 | 0 | 0.8 | 7 | 0.008122 | 271.268188 | 0.000705 | 172.990219 | 0.002661 | 5.522369 | GDB10_2.2M_Full | 0train
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InChI=1S/C7H11NO2/c1-5(8-1)7-6(10-7)4-2-9-3-4/h4-8H,1-3H2 | RYIRHEIUTSEZFY-UHFFFAOYSA-N | [C][N][C][Ring1][Ring1][C][O][C][Ring1][Ring1][C][C][O][C][Ring1][Ring2] | C1NC1C1OC1C1COC1 | C1OCC1C1OC1C1CN1 | C7H11NO2 | AAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAIAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAACAEAAAAAAAAAIAAAAAAAAAAIAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAACAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 12 | 23 | 3 | 0 | 141.080002 | -0.628 | 43.700001 | 0.520707 | 3 | 1 | 2 | 1 | 7 | 0.53694 | 153.685089 | 0.000813 | 130.496735 | 0.002831 | 4.289023 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C9H14O/c1-2-8-7-3-5-9(8,10)6-4-7/h2,7,10H,3-6H2,1H3 | CCAINULGLWXIBN-UHFFFAOYSA-N | [C][C][=C][C][C][C][C][Ring1][Branch1][Branch1][C][O][C][C][Ring1][#Branch1] | CC=C1C2CCC1(O)CC2 | C=C1C2CCC1CC2 | C9H14O | AAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAABAAAAAAAAIAAAAAAEAAAAAAAAAAAAEAAAQAAAAAAAAAAAEgAAAAAEgAAAAQAAAAAAAAAFAQAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAA== | 10 | 24 | 11 | 25 | 2 | 0 | 138.100006 | 1.8676 | 20.23 | 0.506517 | 1 | 1 | 0 | 0.777778 | 6 | 0.017888 | 173.167282 | 0.000694 | 69.509773 | 0.002386 | 4.182982 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C7H11NO2/c9-2-1-7-3-6(5-10)4-8-7/h3-4,8-10H,1-2,5H2 | IHMBHZXLIOKRSR-UHFFFAOYSA-N | [O][C][C][C][=C][C][Branch1][Ring1][C][O][=C][N][Ring1][#Branch1] | OCCC1=CC(CO)=CN1 | c1cc[nH]c1 | C7H11NO2 | AAAAAAAAAAQAAAEAAAAAAAAAEAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAMAAAAAgAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAABAAAAAAAAAAAAAAAACAAggAIAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 1 | 141.080002 | 0.0418 | 56.25 | 0.556405 | 2 | 3 | 3 | 0.428571 | 6 | 0.006857 | 195.241104 | 0.000656 | 111.137337 | 0.002805 | 2.988019 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C7H13NO2/c1-8-2-3-10-6-4-7(6,8)5-9/h6,9H,2-5H2,1H3 | JDIQOGFBVLFTNX-UHFFFAOYSA-N | [C][N][C][C][O][C][C][C][Ring1][#Branch1][Ring1][Ring1][C][O] | CN1CCOC2CC12CO | C1COC2CC2N1 | C7H13NO2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAgAAAAAQAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAECAAEAAAACAAAAAAAgAAAAAEgAAAAAAAAAAAAACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAABAAAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAQEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 11 | 24 | 2 | 0 | 143.089996 | -0.5482 | 32.700001 | 0.534429 | 3 | 1 | 1 | 1 | 7 | 0.00927 | 150.541534 | 0.000692 | 142.460892 | 0.002762 | 4.479398 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C6H10N2O2/c1-7-8-4-6-5-9-2-3-10-6/h4-5,7H,2-3H2,1H3 | JOHFYDLEXZOMPS-UHFFFAOYSA-N | [C][N][N][=C][C][=C][O][C][C][O][Ring1][=Branch1] | CNN=CC1=COCCO1 | C1=COCCO1 | C6H10N2O2 | AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAABAAAABIAAAAAAAAAAgAABAAAAAAAAAAQAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAAgAAEAABAAAAAAAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAQABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABQIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 142.070007 | 0.0798 | 42.849998 | 0.438301 | 4 | 1 | 2 | 0.5 | 7 | 0.005543 | 153.826813 | 0.000691 | 138.274673 | 0.002839 | 3.713583 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C7H12N2O/c1-5-2-3-6(7(5)8)9-4-10/h2,4,6-7H,3,8H2,1H3,(H,9,10) | ZCRDZBRSLLWWKN-UHFFFAOYSA-N | [C][C][=C][C][C][Branch1][Ring2][N][C][=O][C][Ring1][Branch2][N] | CC1=CCC(NC=O)C1N | C1=CCCC1 | C7H12N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAABGAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAABAAQAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAIAAAAAEAAAAAAAAAAAAAQAAgAAAAAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAABAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAAIAAAACAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 140.089996 | -0.2217 | 55.119999 | 0.411257 | 2 | 2 | 2 | 0.571429 | 7 | 0.005671 | 174.444916 | 0.000705 | 117.140594 | 0.002746 | 4.375083 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C12H15N3O/c1-8-7-9-11(16-12(8)4-5-12)10(3-6-13)15(2)14-9/h8H,3-5,7H2,1-2H3 | MFCZAWZMDLSAEF-UHFFFAOYSA-N | [C][C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][O][C][Ring1][=N][C][C][Ring1][Ring1] | CC1CC2=NN(C)C(CC#N)=C2OC11CC1 | c1[nH]nc2c1OC1(CC2)CC1 | C12H15N3O | AAAAAAAAAAAAACEAAAAAAAAAAAAAAAAAAAEAAIAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAEABAAAACAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAECAAAAAAACAAQAAAAgAAAAAEgAAAAIAAgAAAAACAAQAAAAAAAAAAAAAAAAAAARAACAAAAAAAAAAABABABAAAAAAAAAAAABAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAEBAAAQAAAAAACAQAAA== | 16 | 31 | 18 | 33 | 3 | 1 | 217.119995 | 1.58978 | 50.84 | 0.717407 | 4 | 0 | 1 | 0.666667 | 12 | 0.333134 | 479.18869 | 0.001076 | 205.637573 | 0.006126 | 4.54667 | GDB17_50M_Random_Sample_100k | 0train
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InChI=1S/C8H12O/c1-3-5-7(4-2)8-6-9-8/h3-5,8H,6H2,1-2H3 | NXWVMRACRPSMSM-UHFFFAOYSA-N | [C][C][=C][C][=Branch1][Ring1][=C][C][C][C][O][Ring1][Ring1] | CC=CC(=CC)C1CO1 | C1CO1 | C8H12O | AAAAgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAgAAAAAAAIQAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAACAAAAAAAAAAAAAAAAAIAAA== | 9 | 21 | 9 | 21 | 1 | 0 | 124.089996 | 1.9076 | 12.53 | 0.404386 | 1 | 0 | 2 | 0.5 | 6 | 0.005955 | 140.646622 | 0.000638 | 85.359398 | 0.002288 | 4.391456 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C7H11NO2/c1-5-2-7(4-9,8-5)6-3-10-6/h4-6,8H,2-3H2,1H3 | UMOOJLWTDBOMGL-UHFFFAOYSA-N | [C][C][C][C][Branch1][Ring2][N][Ring1][Ring2][Branch1][Ring1][C][=O][C][C][O][Ring1][Ring1] | CC1CC(N1)(C=O)C1CO1 | C1CC(C2CO2)N1 | C7H11NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAQAAAAAAAAAAIAAAAAAAABAEAgABAAAQAAAAAAAAAAAAAAAQAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAQAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAEAAAAAAAAACAAAAAAACAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 141.080002 | -0.2953 | 41.630001 | 0.423971 | 3 | 1 | 2 | 0.857143 | 7 | 0.00936 | 158.989044 | 0.000691 | 144.156891 | 0.002861 | 4.943789 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H11/c1-5-3-4-6(5)2/h3,5-6H,4H2,1-2H3 | ZRJFNAQRVUKECP-UHFFFAOYSA-N | [C][C][CH1][C][C][Ring1][Ring2][C] | CC1[CH]CC1C | [CH]1CCC1 | C6H11 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAoAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 6 | 17 | 6 | 17 | 1 | 0 | 83.089996 | 1.86659 | 0 | 0.419102 | 0 | 0 | 0 | 0.833333 | 3 | 0.005607 | 40 | 0.00058 | 37.509773 | 0.001436 | 4.248803 | RAD-6 | 0train
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||||||
InChI=1S/C11H13BrN2O2S/c1-11-7-5(4-6(12)17-10(7)14)8(9(11)13)15-2-3-16-11/h4,8-9,14H,2-3,13H2,1H3 | SUPWUBWZWOJNOV-UHFFFAOYSA-N | [C][C][O][C][C][O][C][Branch1][Branch1][C][Ring1][#Branch1][N][C][=C][Ring1][#Branch2][C][=Branch1][C][=N][S][C][Branch1][C][Br][=C][Ring1][Branch2] | CC12OCCOC(C1N)C1=C2C(=N)SC(Br)=C1 | N=c1sccc2c1C1CC2OCCO1 | C11H13BrN2O2S | AAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAACAAAAQAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACRAAAAAAEACAAAAAAAAAEAAAAAAAAAAAQAAAAAAAAAAAgAAAAAAEAAAEAAAAAAAAAAAAoIgAAAEgQAAAEAAAACAAAAAAAIAAAAAAAAAAAAAAEABAAAAAAAAAAAAAAAABAAAAAAAAEAAAACAAAAAAAAAAAAAAAAAAAAAAAAAoCAAAAAAgAAAAgAAAAAAAAAAABAAAAQABAAAAEAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 30 | 19 | 32 | 3 | 1 | 315.98999 | 1.63407 | 68.330002 | 0.764151 | 5 | 2 | 0 | 0.545455 | 14 | 0.280323 | 532.692993 | 0.001135 | 252.668945 | 0.006947 | 5.490293 | GDB17_50M_Random_Sample_100k | 0train
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||||||
InChI=1S/C10H16N6O/c1-6(15-3-2-11)9(16-10(12)13)7-4-14-5-8(7)17/h4-6,9,14-15,17H,3H2,1H3,(H4,12,13,16) | DUBRDFWCKBGVCK-UHFFFAOYSA-N | [C][C][Branch1][Branch1][N][C][C][#N][C][Branch1][#Branch1][N][=C][Branch1][C][N][N][C][=C][N][C][=C][Ring1][Branch1][O] | CC(NCC#N)C(N=C(N)N)C1=CNC=C1O | c1cc[nH]c1 | C10H16N6O | AgAAAAAAAAAAAAEAAAEAAAAQAAAAAAIAQAAAAAAgAAAAAAAIAAAAAAAAAJAAAAAAAAAAACAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAEBAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAEAAAAAAAAAAAgAAAAIAAQQAAAACAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAABABAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAASggAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 17 | 33 | 17 | 33 | 1 | 1 | 236.139999 | -0.46352 | 136.240005 | 0.267433 | 4 | 5 | 5 | 0.4 | 12 | 0.031722 | 420.675781 | 0.001068 | 217.833801 | 0.006662 | 4.599964 | GDB17_50M_Random_Sample_100k | 0train
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||||||
InChI=1S/C9H11N/c1-7-8(6-10)4-5-9(7,2)3/h4H,1,5H2,2-3H3 | FOIGGUJXHJXLCY-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][C][=C][Branch1][Ring1][C][#N][C][Ring1][Branch2][=C] | CC1(C)CC=C(C#N)C1=C | C=C1C=CCC1 | C9H11N | AAAAAAgAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAACAAAAAAAAABAAAAAAABEAAAAAAAAAAAAAEAAAAACAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAEAAEAAAEAAAAAAAAAAAAAABAAAAAAAAAAAAABAABABAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 133.089996 | 2.42248 | 23.790001 | 0.497512 | 1 | 0 | 0 | 0.444444 | 6 | 0.013957 | 237.944107 | 0.00069 | 77.983704 | 0.002534 | 3.701632 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C9H15N/c1-3-8-7-4-6(2)9(8,10)5-7/h4,7-8H,3,5,10H2,1-2H3 | ANJPDWDIVMHLKT-UHFFFAOYSA-N | [C][C][C][C][C][C][Ring1][Ring2][Branch1][C][N][C][Branch1][C][C][=C][Ring1][#Branch1] | CCC1C2CC1(N)C(C)=C2 | C1=CC2CC1C2 | C9H15N | AAAAAAAABAAAAAEAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAQEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABAAAAAAAAAAAEAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAABAAAAAAAAAAAAABAAgAAAAAAAAACgAAAAAAAAAAAAAACAA== | 10 | 25 | 11 | 26 | 3 | 0 | 137.119995 | 1.6899 | 26.02 | 0.54673 | 1 | 1 | 1 | 0.777778 | 6 | 0.020038 | 194.904953 | 0.00076 | 93.323555 | 0.002762 | 5.479362 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H8N2O/c8-2-5-4-1-6(7(5)10)9-3-4/h4-6,9H,1,3H2 | NGTWDWPXEDNOSF-UHFFFAOYSA-N | [O][=C][C][C][C][Branch1][Branch1][C][N][Ring1][Branch1][C][Ring1][#Branch1][C][#N] | O=C1C2CC(CN2)C1C#N | O=C1CC2CNC1C2 | C7H8N2O | AAAAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAEAJAAAAQAAAAAAAAAAAAAIAAAgAAAAABAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAQAAABAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAABAQAAAAACCAAAAAABABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAA== | 10 | 18 | 11 | 19 | 2 | 0 | 136.059998 | -0.31302 | 52.889999 | 0.496534 | 3 | 1 | 0 | 0.714286 | 7 | 0.012675 | 218.136215 | 0.000731 | 129.29097 | 0.002802 | 5.317762 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C8H11NO/c1-3-4-8(2)7(10-8)6-5-9-6/h1,6-7,9H,4-5H2,2H3 | SZODMLKPKATMDE-UHFFFAOYSA-N | [C][C][Branch1][Ring2][C][C][#C][O][C][Ring1][=Branch1][C][C][N][Ring1][Ring1] | CC1(CC#C)OC1C1CN1 | C1NC1C1CO1 | C8H11NO | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAgAAAAAAAAAAAAAAAAAAAACAAAAIAEAAAAACAAAAAABAAAAAAAAAAAAAAAAgAAEABAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAACEAAAAAAAEAAgAAAAAgAAAAAEkAAAAAAAAQAAAAAAAAAAAAAACAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 137.080002 | 0.139 | 34.470001 | 0.433676 | 2 | 1 | 2 | 0.75 | 7 | 0.009325 | 191.9245 | 0.000725 | 134.232071 | 0.002874 | 4.973506 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H9N3O/c1-6-2-3(6)4(7)8-5(10)9-6/h3H,2H2,1H3,(H3,7,8,9,10) | ZSUJRXKTQVCAIZ-UHFFFAOYSA-N | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch2] | CC12CC1C(=N)NC(=O)N2 | N=C1NC(=O)NC2CC12 | C6H9N3O | AAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAgAAAAAMgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAIAAAAAAAAAAAAAAAAAAAgAAQAAAAABAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAQAAAQAAAAAAQAAAAAA== | 10 | 19 | 11 | 20 | 2 | 0 | 139.070007 | 0.05507 | 64.980003 | 0.436081 | 2 | 3 | 0 | 0.666667 | 8 | 0.009372 | 235.14743 | 0.000769 | 143.483948 | 0.002828 | 4.869832 | GDB10_2.2M_Full | 0train
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InChI=1S/C9H12O/c1-2-5-8-6-3-7(4(1)6)10-9(5)8/h4-9H,1-3H2 | NETNVJLPYYOAPX-UHFFFAOYSA-N | [C][C][O][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=Branch2][C][Ring1][#Branch1][Ring1][=Branch1] | C1C2OC3C4CCC2C1C34 | C1CC2C3OC4CC(C14)C23 | C9H12O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAIAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAgAAAAAAAAAAAAIAAAAAAIAAAAgAAAAAEAAAAAAgAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 13 | 25 | 4 | 0 | 136.089996 | 1.4297 | 9.23 | 0.489216 | 1 | 0 | 0 | 1 | 6 | 0.252374 | 188.150055 | 0.000825 | 107.624062 | 0.003057 | 5.323018 | GDB10_2.2M_Full | 0train
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InChI=1S/C7H10N2O/c1-2-3-4-7-10-9-6-5-8/h2,6H,1,5,7-8H2 | HKTDYGSCUFZKSN-UHFFFAOYSA-N | [N][C][C][=N][O][C][C][#C][C][=C] | NCC=NOCC#CC=C | C7H10N2O | AAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABADAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAgAAAAABAAIAAAAABAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAIAAACAAAAAAAAAAAQAAAAACAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAABA== | 10 | 20 | 9 | 19 | 0 | 0 | 138.080002 | 0.1369 | 47.610001 | 0.260765 | 3 | 1 | 3 | 0.285714 | 8 | 0.003765 | 164.180252 | 0.000633 | 114.104752 | 0.002789 | 4.385897 | GDB10_2.2M_Full | 0train
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InChI=1S/C8H14N2/c1-5-4-10(3)8(2)6(5)7(8)9/h6-7H,1,4,9H2,2-3H3 | ZHRFTVMMBBAVCD-UHFFFAOYSA-N | [C][N][C][C][=Branch1][C][=C][C][C][Branch1][C][N][C][Ring1][Branch2][Ring1][Ring2][C] | CN1CC(=C)C2C(N)C12C | C=C1CNC2CC12 | C8H14N2 | AAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAQABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAECAAAAAAAAAAAAAEAgAAAAAEgAAAAAAAAAAAAACAAAIIAAAAAAAAAAAAAAABAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAABAAAAAAAAAAAAgAAAA== | 10 | 24 | 11 | 25 | 2 | 0 | 138.119995 | 0.2038 | 29.26 | 0.484585 | 2 | 1 | 0 | 0.75 | 6 | 0.013807 | 199.434265 | 0.000665 | 125.349861 | 0.002711 | 5.061695 | GDB10_2.2M_Full | 0train
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InChI=1S/C11H16FN5/c1-4-17(3)11-7(12)8(13)6-5-15-10(14-2)9(6)16-11/h5,14-15H,4,13H2,1-3H3 | SDGPVBHPYURGDF-UHFFFAOYSA-N | [C][C][N][Branch1][C][C][C][=N][C][=C][Branch1][Ring1][N][C][N][C][=C][Ring1][#Branch1][C][Branch1][C][N][=C][Ring1][N][F] | CCN(C)C1=NC2=C(NC)NC=C2C(N)=C1F | c1cnc2c[nH]cc2c1 | C11H16FN5 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAkAQAAAAAAAEAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAEAAAAAAAAAAAAACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAQAAAAAAQgIAAAAAAAAAAIAAABAIAAAAgQAEAAAACAAABAAAAAAAEAAIAACAAAAAAQAAAAAAAAAEAAAAAAAACAAAAAAAAAAAAAAAAAQAAAAAAAAAACAAAAAAAAAgAIAggAAAAAAAAEAAAAAAAAAAAAAAAAAAA== | 17 | 33 | 18 | 34 | 2 | 2 | 237.139999 | 1.782 | 69.970001 | 0.760726 | 4 | 3 | 3 | 0.363636 | 12 | 0.262108 | 548.275635 | 0.00111 | 230.167557 | 0.006769 | 3.530683 | GDB17_50M_Random_Sample_100k | 0train
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InChI=1S/C13H25N3O/c1-11(14)6-16(3)9-12(2)4-5-13(7-12)8-15-10-17-13/h10-11H,4-9,14H2,1-3H3 | FQKOTJBCCWARPK-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][N][Branch1][C][C][C][C][Branch1][C][C][C][C][C][Branch1][#Branch1][C][N][=C][O][Ring1][Branch1][C][Ring1][#Branch2] | CC(N)CN(C)CC1(C)CCC2(CN=CO2)C1 | C1=NCC2(CCCC2)O1 | C13H25N3O | AgAAAAAAAAAAAAEAAAAAAAgAAgAAAAAAEAAAAABAAAAAAAAIAAAAABAAAAADgAAEAAAAAAAAAAAAAAEAABAAAAAAAAAAAIgAgAAAAAgAAEAAAAEAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAACAAAAAEAAAAAIAAAAAAAAAAAAACAAEgAAAAAAAAAAAAAAAAwIAAAAAAAAABAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAAAAAAAEAAAAIAAIA== | 17 | 42 | 18 | 43 | 2 | 0 | 239.199997 | 1.2529 | 50.849998 | 0.803116 | 4 | 1 | 4 | 0.923077 | 10 | 0.456623 | 295.039703 | 0.001157 | 211.072159 | 0.007271 | 5.426268 | GDB17_50M_Random_Sample_100k | 0train
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InChI=1S/C8H12O2/c1-3-6-10-7(9)8(2)4-5-8/h3H,1,4-6H2,2H3 | QKFPOUOIYNZUIM-UHFFFAOYSA-N | [C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=C] | CC1(CC1)C(=O)OCC=C | C1CC1 | C8H12O2 | AAAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAAAAAAAAAAAAAAIAAAAACAAAAAAAAAAAAAEAIEAAAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAQAAAQAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAgAAAAAAgAAAQAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 140.080002 | 1.5157 | 26.299999 | 0.438521 | 2 | 0 | 3 | 0.625 | 7 | 0.005793 | 156.640533 | 0.000656 | 83.679703 | 0.002513 | 2.666621 | prop-2-enyl 1-methylcyclopropane-1-carboxylate;allyl 1-methylcyclopropane-1-carboxylate;1-methyl-1-cyclopropanecarboxylic acid allyl ester;1-methylcyclopropane-1-carboxylic acid allyl ester | prop-2-enyl 1-methylcyclopropane-1-carboxylate | GDB10_2.2M_Full | 0train
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InChI=1S/C8H10O2/c1-3-6-4-7(6)5(2)8(9)10/h3,6-7H,1-2,4H2,(H,9,10) | WVCHZPTWPBOCMS-UHFFFAOYSA-N | [O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][C][C][Ring1][Ring1][C][=C] | OC(=O)C(=C)C1CC1C=C | C1CC1 | C8H10O2 | AAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAABAAAAAAAgAAAIAAAAAAIAAAAAAAAAAAAAAAEAAAEAAEAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAgAAAAAAQAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 138.070007 | 1.4493 | 37.299999 | 0.473077 | 1 | 1 | 3 | 0.375 | 7 | 0.379612 | 193.434265 | 0.000859 | 81.019547 | 0.00279 | 4.215039 | GDB10_2.2M_Full | 0train
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InChI=1S/C7H10O3/c1-2-6-3-5(4-8)7(9)10-6/h3,5,8H,2,4H2,1H3 | UEWOFAYYGWYISF-UHFFFAOYSA-N | [C][C][C][=C][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][Ring1][Branch2] | CCC1=CC(CO)C(=O)O1 | O=C1CC=CO1 | C7H10O3 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAEAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAEAAAAAQAAAIAAAAAAAQAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAQAAAAAAIAAAgAAAAAAAAAAAAAAAAAAAAABAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 142.059998 | 0.4456 | 46.529999 | 0.569077 | 3 | 1 | 2 | 0.571429 | 6 | 0.006464 | 171.690033 | 0.000662 | 112.604515 | 0.002664 | 4.177362 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C12H25N5/c1-10(2)6-4-5-7(13)12(10,9(15)16)11(3,17)8(6)14/h6-8H,4-5,13-14,17H2,1-3H3,(H3,15,16) | FQUULMIHLOEXPR-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][C][C][C][Branch1][C][N][C][Ring1][Branch2][Branch1][=Branch1][C][Branch1][C][N][=N][C][Branch1][C][C][Branch1][C][N][C][Ring1][=N][N] | CC1(C)C2CCC(N)C1(C(N)=N)C(C)(N)C2N | C1CC2CCC(C1)C2 | C12H25N5 | AAAAAAAAAAAAAAACAAAAAEAQAAAAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAQAAAAAAACQAAAAAAAAAAAAAACAAAAAAAAQAAAAAIAAAAAAAAAAAAAAAABAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAwAAAAAAAAgIAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAQAAAEAAAAAAAACAA== | 17 | 42 | 18 | 43 | 2 | 0 | 239.210007 | -0.26943 | 127.93 | 0.318536 | 4 | 5 | 1 | 0.916667 | 8 | 3.401532 | 351.907501 | 0.001143 | 170.993713 | 0.00612 | 5.77291 | GDB17_50M_Random_Sample_100k | 0train
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||||||
InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h1,8-9H,4-7H2,2H3 | RONVGEBDNDIWDJ-UHFFFAOYSA-N | [C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][#C] | CCC1=CCCCC1C#C | C1=CCCCC1 | C10H14 | AAAAAAAAAAAAAAEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAEAAAAAAAAgQACAAAgAAAAAAAAABAAAIAAAAAQAAAABAACBAAAAEAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAgAA== | 10 | 24 | 10 | 24 | 1 | 0 | 134.110001 | 2.7561 | 0 | 0.381883 | 0 | 0 | 1 | 0.6 | 5 | 0.0073 | 168.96756 | 0.000666 | 67.509773 | 0.002732 | 4.029786 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C7H13N/c1-4-5-7(8)6(2)3/h4,7H,1-2,5,8H2,3H3 | RRLNHUVKSSQSRH-UHFFFAOYSA-N | [C][C][=Branch1][C][=C][C][Branch1][C][N][C][C][=C] | CC(=C)C(N)CC=C | C7H13N | AhAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAEIAAAAAAgAAAAAAAAAAAAAAIAAIAAAAAAAAgAAAAAAIAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 8 | 21 | 7 | 20 | 0 | 0 | 111.099998 | 1.4659 | 26.02 | 0.548165 | 1 | 1 | 3 | 0.428571 | 5 | 0.004622 | 94.559952 | 0.000608 | 48.153629 | 0.00186 | 3.839097 | GDB10_2.2M_Full | 0train
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|||||||
InChI=1S/C7H9NO2/c9-3-7-2-1-4-5(8-4)6(7)10-7/h1-2,4-6,8-9H,3H2 | VTBNGZZOISNEFN-UHFFFAOYSA-N | [O][C][C][O][C][Ring1][Ring1][C][N][C][Ring1][Ring1][C][=C][Ring1][Branch2] | OCC12OC1C1NC1C=C2 | C1=CC2OC2C2NC12 | C7H9NO2 | AAAAABAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAEAAAACAAAAAAAAAAAAAAAAAAAAAAACAAEAAAAAAAQAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAgAAAAAEEAACAAAAAQAAAAAAAAQEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAgAAABAAAAAAAAAAAAAAAAAAABAAAA== | 10 | 19 | 12 | 21 | 3 | 0 | 139.059998 | -0.9735 | 54.700001 | 0.362676 | 3 | 2 | 1 | 0.714286 | 8 | 0.015327 | 215.651642 | 0.000803 | 155.666656 | 0.002932 | 5.463003 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C5H7N3O/c1-3(6)4-5(9)8-2-7-4/h2-3H,6H2,1H3 | XVUXEWRIWZUPDN-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][=N][C][=N][C][Ring1][Branch1][=O] | CC(N)C1=NC=NC1=O | O=C1C=NC=N1 | C5H7N3O | BgAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAQAAAAAAAAAAAAAAIAAAABAAIAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAACABAAAAAAAAAAAAAAEAAAAAAAEgAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 16 | 9 | 16 | 1 | 0 | 125.059998 | -0.6569 | 67.809998 | 0.50527 | 3 | 1 | 1 | 0.4 | 7 | 0.005007 | 192.379791 | 0.000754 | 140.918533 | 0.002268 | 4.250727 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C8H10N2/c1-2-7-5-3-8(10-7)6(5)4-9/h2,5-8,10H,1,3H2 | GUFIBSSUAIBZHG-UHFFFAOYSA-N | [C][=C][C][N][C][C][C][Ring1][Branch1][C][Ring1][Ring2][C][#N] | C=CC1NC2CC1C2C#N | C1NC2CC1C2 | C8H10N2 | AAABAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAABABAAAAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAEAAEAAAAAAAIAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAQAAAAAAIAAAAAAAAAAAAQAAAAAAAAAABAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAACAAAAAAAAAAAAAAAIAAA== | 10 | 20 | 11 | 21 | 3 | 0 | 134.080002 | 0.67248 | 35.82 | 0.534968 | 2 | 1 | 1 | 0.625 | 7 | 0.01196 | 203.79335 | 0.000722 | 117.800743 | 0.00283 | 6.113608 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C7H16N2/c1-4-7(6(3)8)9-5-2/h4,6-7,9H,1,5,8H2,2-3H3 | PBLJVZOUKXVAMF-UHFFFAOYSA-N | [C][C][N][C][Branch1][Ring1][C][=C][C][Branch1][C][C][N] | CCNC(C=C)C(C)N | C7H16N2 | AgAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAgAAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAEAEAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAA== | 9 | 25 | 8 | 24 | 0 | 0 | 128.130005 | 0.4977 | 38.049999 | 0.540934 | 2 | 2 | 4 | 0.714286 | 5 | 0.00484 | 78.985336 | 0.000576 | 87.12104 | 0.002175 | 4.092982 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C6H11N3/c1-3-5(7)6(8)9-4-2/h3-5H,1-2,7H2,(H2,8,9) | SWEYORCUGJCSRP-UHFFFAOYSA-N | [N][C][Branch1][Ring1][C][=C][C][=Branch1][C][=N][N][C][=C] | NC(C=C)C(=N)NC=C | C6H11N3 | AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAACABAAAAAAAEABAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAABAQAAAAAAAQAIAAAAAAAAAAAAAAAAAAAIAAAAAAABAABAAAAAAAAAAAAAAACAAAAAAQAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 20 | 8 | 19 | 0 | 0 | 125.099998 | 0.21007 | 61.900002 | 0.286664 | 2 | 3 | 3 | 0.166667 | 7 | 0.004194 | 128.264664 | 0.000695 | 97.594978 | 0.002617 | 5.008767 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H5NO2/c8-3-5-4-10-6-1-2-9-7(5)6/h1,4,7H,2H2 | QDOJSOFAMMYOIQ-UHFFFAOYSA-N | [N][#C][C][=C][O][C][=C][C][O][C][Ring1][Branch2][Ring1][Branch1] | N#CC1=COC2=CCOC12 | C1=CC2OCC=C2O1 | C7H5NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAEABAAAAAACAAAAAAAAAABAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAgAEAAAAAAAAIAQAAAAAAAQQAAAAAAAAAAAgAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAIAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAIAAAAAAIAAIAAAAAAgAAAAAAAAAAAAAIAAAAAAAAAAAAAA== | 10 | 15 | 11 | 16 | 2 | 0 | 135.029999 | 0.70678 | 42.25 | 0.490788 | 3 | 0 | 0 | 0.285714 | 7 | 0.013473 | 259.269897 | 0.000694 | 143.513031 | 0.002827 | 4.876993 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C12H20N2/c1-9-7-11(13(3)4)12(14(5)6)8-10(9)2/h7-8H,1-6H3 | PNBDXTNXNNCSLO-UHFFFAOYSA-N | [C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][N][C] | Cc1cc(N(C)C)c(N(C)C)cc1C | c1ccccc1 | C12H20N2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAgAAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAABCAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAABAAAAA== | 14 | 34 | 14 | 34 | 1 | 1 | 192.160004 | 2.43544 | 6.48 | 0.709832 | 2 | 0 | 2 | 0.5 | 8 | 0.296814 | 294.338776 | 0.001055 | 68.797485 | 0.002817 | 2.275481 | 54929-05-4 | N,N,N',N',4,5-hexamethylbenzene-1,2-diamine;(2-dimethylamino-4,5-dimethyl-phenyl)-dimethyl-amine;54929-05-4;N,N,N',N',4,5-Hexamethylbenzenediamine | N,N,N',N',4,5-hexamethylbenzene-1,2-diamine | NIST_Full | 0train
|
|||
InChI=1S/C7H10O3/c1-4-2-5(8)7(10-4)6-3-9-6/h5-8H,1-3H2 | OGGBRSYBHPQFEZ-UHFFFAOYSA-N | [O][C][C][C][=Branch1][C][=C][O][C][Ring1][=Branch1][C][C][O][Ring1][Ring1] | OC1CC(=C)OC1C1CO1 | C=C1CCC(C2CO2)O1 | C7H10O3 | AAAAAAgEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIIAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQACAAAAAAIQAAAAAAAIAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAABAAAAAEAAAAAAABAAAAAAAAAAAgAAAAAAACAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 11 | 21 | 2 | 0 | 142.059998 | 0.0487 | 41.990002 | 0.525802 | 3 | 1 | 1 | 0.714286 | 6 | 0.011317 | 162.234161 | 0.000665 | 136.20903 | 0.003017 | 4.586788 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H15N3O/c1-5-6-4-7(16)11-8(6)12(11)10(5,2-3-14-12)15-9(11)13/h4-5,7-8,14,16H,2-3H2,1H3,(H2,13,15) | SNQLQQVMIYWUEB-UHFFFAOYSA-N | [C][C][C][=C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][Ring1][Ring1][N][C][C][C][Ring1][N][Ring1][Branch1][N][=C][Ring1][=Branch2][N] | CC1C2=CC(O)C34C2C32NCCC12N=C4N | C1=NC23CCNC24C2C(=CCC124)C3 | C12H15N3O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAABAACAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABQAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAQEAAAAAAAAAAAEAAAAgAAAAAEgQAAAAAAAQAAAAAAAQKAAAAAAAAAAAAAAJAAAAAACUAAAAAAAAAABAAAAAABAQBAAACAAAAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAACAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACAAgAAAAAAAAAAAAgAAAAAAAAAgAAACA== | 16 | 31 | 20 | 35 | 5 | 0 | 217.119995 | -0.6051 | 70.639999 | 0.474257 | 4 | 3 | 0 | 0.75 | 9 | 15.760974 | 500.49234 | 0.001178 | 224.578674 | 0.00642 | 6.650335 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C12H22N4O/c1-8-10(17)3-11(15-8)4-12(6-13-5-11)7-14-9(2)16-12/h8,10,13,15,17H,3-7H2,1-2H3,(H,14,16) | GCBCCBJZHWKXJK-UHFFFAOYSA-N | [C][C][N][C][Branch1][=Branch1][C][C][Ring1][Branch1][O][C][N][C][C][Branch1][#Branch2][C][N][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][=C] | CC1NC2(CC1O)CNCC1(CNC(C)=N1)C2 | C1=NC2(CN1)CNCC1(CCCN1)C2 | C12H22N4O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAIAABAAAAAAAAAAAUAAAAAAAAAIGAAAAAABAAEAAAAAIAAAAAAAAAAAAAAAAAAAAIgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAEAAAAAAIAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAACCIAAAAAADAAAAAAAAAAIBAgAAAAAAAAQEAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAACgAAAAAAAAAAAAAAAAAAAA== | 17 | 39 | 19 | 41 | 3 | 0 | 238.179993 | -0.7784 | 68.68 | 0.446902 | 5 | 4 | 0 | 0.916667 | 9 | 1.646631 | 346.414795 | 0.001269 | 243.680176 | 0.007192 | 6.213845 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H12N2O/c1-7(4-3-5-10)6-9-8-2/h3-8H,1-2H3 | RMTCRCLGJKAGDO-UHFFFAOYSA-N | [C][N][N][=C][C][Branch1][C][C][C][=C][C][=O] | CNN=CC(C)C=CC=O | C7H12N2O | AgAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAAEAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAiAAEAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAQAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACAAAAAAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 140.089996 | 0.5828 | 41.459999 | 0.268475 | 3 | 1 | 4 | 0.428571 | 8 | 0.003817 | 140.541534 | 0.000639 | 95.859634 | 0.002669 | 4.553516 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C8H16N2/c1-7-5-10-6-8(7)3-4-9-2/h8-10H,1,3-6H2,2H3 | RVWVRBHXNKGCHO-UHFFFAOYSA-N | [C][N][C][C][C][C][N][C][C][Ring1][Branch1][=C] | CNCCC1CNCC1=C | C=C1CCNC1 | C8H16N2 | AAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAQAAABAAAAAAAAAAAAAEAAAAAAAAAAAAAEAAgAAAAAAgAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAABAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAACAAAAAAAAAAAACCAAAAAABAA== | 10 | 26 | 10 | 26 | 1 | 0 | 140.130005 | 0.3715 | 24.059999 | 0.553468 | 2 | 2 | 3 | 0.75 | 6 | 0.006834 | 120.426003 | 0.000625 | 98.330315 | 0.00268 | 3.98395 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H18N4O2/c1-7-10(12)14-4-9(3-13-7)11(5-16)8(2)17-6-15-11/h5-9,13H,3-4H2,1-2H3,(H2,12,14) | BPSBDWZENUXEQV-UHFFFAOYSA-N | [C][C][O][C][=N][C][Ring1][Branch1][Branch1][Ring1][C][=O][C][C][N][C][Branch1][C][C][C][Branch1][C][N][=N][C][Ring1][=Branch2] | CC1OC=NC1(C=O)C1CNC(C)C(N)=NC1 | C1=NCC(C2COC=N2)CNC1 | C11H18N4O2 | AAAAAAAAAAAAAAAAAAAgAIAAAggAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAEEAAAAAAAAAAEAAEAAAACAAgAAAUAAAAAAAAAAAAAAAAAABAEAAABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAQAAgAAAAAEgAAAAAAAAUAAAAAIAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAIAAAAAAAAAiABAAAAEIAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAgAAAAAAAAAAAAAAAAAACAAAgAAAAA== | 17 | 35 | 18 | 36 | 2 | 0 | 238.139999 | -0.6638 | 89.07 | 0.62474 | 6 | 2 | 2 | 0.727273 | 11 | 0.234978 | 357.380585 | 0.001105 | 243.980682 | 0.006718 | 5.626765 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H9N3OS/c1-2-4-3-9-7-5(10)8(4)6/h2H,3,6H2,1H3,(H,7,10) | GRJMRMUCJOZPTG-UHFFFAOYSA-N | [C][C][=C][C][O][N][C][=Branch1][C][=S][N][Ring1][#Branch1][N] | CC=C1CONC(=S)N1N | C=C1CONC(=S)N1 | C5H9N3OS | AAAAAAAAAAAAAAAAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAAEAAABAAAAAAAAABAAEAAAAAAAAAAEAEAAAAAAAAAAAAECAAAAAAAgAAAAAAAAAEAAAAgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAACAAABAAAAAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 10 | 19 | 1 | 0 | 159.050003 | -0.1144 | 50.52 | 0.3812 | 3 | 2 | 0 | 0.4 | 9 | 0.004377 | 189.332092 | 0.000686 | 157.054245 | 0.002773 | 4.639249 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C25H26O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-22H,7,9,11-14H2,1H3/t20-,21-,22+,25+/m1/s1 | HKUKRSLIEVXDMS-APDHKMKFSA-N | [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][C@H1][Ring2][Ring1][Ring1][C@@H1][Ring2][Ring1][#Branch1][C][C][C][Ring2][Ring1][#Branch2][=O] | C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O | O=C(Oc1ccc2c(c1)CCC1C2CCC2C(=O)CCC21)c1ccccc1 | C25H26O3 | AAAAAAAAAAAAAAAABAQAQAAAAgAAAAAQAAAQAACAAAAAAAAAAAAABAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAQAAAAAAABAAAAACAAABCAAAAAIAAAAAAAIAAAAAAAAAABAgAAAAAAEAAAAAAAEAAAAAAAAgIgAAAEggCAAEAAAAAAAAAAAQAAACAEAAAABAAAAAABAAAAAAAKAAAAAAAABACAAAAAAAAAAAAgBAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAgRAAAAAAAAAAAAAAAAAgAAAAgAAAAAgAAAAAAAAAAICAQAAAAAAAA== | 28 | 54 | 32 | 58 | 5 | 2 | 374.190002 | 5.331 | 43.369999 | 0.526941 | 3 | 0 | 2 | 0.44 | 14 | 712,054.375 | 932.064087 | 0.002473 | 306.643616 | 0.018405 | 3.344566 | [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate;benzoic acid [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester;benzoic acid [(8R,9S,13S,14S)-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester | [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate | NIST_Full | 0train
|
||||
InChI=1S/C9H10O/c1-7-9(10-7)8-5-3-2-4-6-8/h2-7,9H,1H3 | YVCOJTATJWDGEU-UHFFFAOYSA-N | [C][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1OC1c1ccccc1 | c1ccc(C2CO2)cc1 | C9H10O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAEgAAAAAAAAAAAAAACAAAAAAAAAAAAAgAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAgAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAgAAAAAAAAAAAIAAAAAAAA== | 10 | 20 | 11 | 21 | 2 | 1 | 134.070007 | 2.1464 | 12.53 | 0.535959 | 1 | 0 | 1 | 0.333333 | ##TITLE=(1R,2R)-(+)-1-Phenylpropylene oxide
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Chuck Anderson, Aldrich Chemical Co.
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=14212-54-5
##$NIST MASS SPEC NO=108210
##MOLFORM=C9 H10 O
##MW=134
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=136
##FIRSTY=48
##MAXX=136
##MINX=14
##MAXY=9999
##MINY=2
##NPOINTS=66
##PEAK TABLE=(XY..XY)
14,48 15,269 18,2 25,19
26,277 27,856 28,231 29,289
31,19 37,178 38,640 39,2388
40,337 41,214 42,57 43,4435
44,147 45,32 46,76 49,69
50,1038 51,2288 52,466 53,152
55,110 56,45 57,46 58,73
61,178 62,745 63,2257 64,866
65,1169 66,132 73,44 74,284
75,204 77,2479 78,645 79,846
80,56 85,49 86,109 87,110
89,8708 90,9999 91,5362 92,1743
93,130 102,127 103,526 105,5886
106,755 107,141 115,365 116,178
117,297 118,194 119,544 120,49
131,20 132,163 133,3709 134,3306
135,317 136,24
##END= | 7 | 0.287052 | 217.429688 | 0.000836 | 85.28421 | 0.002582 | 2.486818 | 14212-54-5 | 2-Methyl-3-phenyloxirane;2-methyl-3-phenyl-oxirane;14212-54-5;BBV-024391;Benzene, (1,2-epoxypropyl)-;Oxirane, 2-methyl-3-phenyl-;Benzene, (1,2-epoxypropyl)-, (1R,2R)-;(1,2-Epoxypropyl)benzene (1R,2R)-;(1R,2R)-(+)-1-Phenyl-1,2-epoxypropane;(1R,2R)-(+)-1-Phenylpropylene oxide;(R,R)-Phenylpropylene oxide;2-Methyl-3-phenyloxirane;Oxirane, 2-methyl-3-phenyl-, (2R-trans)- (9CI) | 2-Methyl-3-phenyloxirane | NIST_Full | 0train
|
||
InChI=1S/C15H14O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3 | RFVHVYKVRGKLNK-UHFFFAOYSA-N | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][S] | COc1ccc(C(=O)c2ccc(OC)cc2)cc1 | O=C(c1ccccc1)c1ccccc1 | C15H14O3 | AAIAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAABAAAAAAAAAACAAAIAAAIAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAABAAACAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 18 | 32 | 19 | 33 | 2 | 2 | 242.089996 | 2.9348 | 35.529999 | 0.773168 | 3 | 0 | 4 | 0.133333 | ##TITLE=4,4'-Dimethoxybenzophenone
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-2667
##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=90-96-0
##$NIST MASS SPEC NO=231600
##MOLFORM=C15 H14 O3
##MW=242
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=15
##LASTX=244
##FIRSTY=70
##MAXX=244
##MINX=15
##MAXY=9999
##MINY=10
##NPOINTS=79
##PEAK TABLE=(XY..XY)
15,70 18,20 27,20 28,80
29,10 38,60 39,60 43,10
50,90 51,80 53,30 62,40
63,209 64,359 65,40 66,10
74,30 75,50 76,109 77,1289
78,99 79,80 89,10 91,10
92,849 93,60 101,10 102,20
104,30 105,10 106,30 107,899
108,60 113,10 115,10 119,20
120,10 121,20 126,10 127,40
128,109 129,10 133,10 134,20
135,9999 136,889 137,80 138,10
139,50 140,20 141,10 152,10
155,30 156,60 157,10 168,40
169,20 171,129 172,20 183,20
184,10 196,30 197,10 198,30
199,189 200,30 210,20 211,1149
212,179 213,20 214,40 225,50
226,30 227,129 228,40 241,229
242,2849 243,479 244,60
##END= | 8 | 0.959715 | 477.170105 | 0.001159 | 94.189476 | 0.004927 | 1.34577 | 90-96-0 | bis(4-methoxyphenyl)methanone;90-96-0;CBMicro_013731;141984_ALDRICH;4,4′-Dimethoxybenzophenone;AI3-52342;EINECS 202-028-0;ZINC00056447;Oprea1_684330;ST5308535;4,4'-Dimethoxybenzophenone;BIM-0013460.P001;Bis(p-methoxy)benzophenone;Methanone, bis(4-methoxyphenyl)-;NSC4191;p,p'-Dimethoxybenzophenone;Benzophenone, 4,4'-dimethoxy- | bis(4-methoxyphenyl)methanone | NIST_Full | 0train
|
||
InChI=1S/C11H24N4O2/c1-2-3-10-8(6-12)15-7-9(11(13)16)14-4-5-17-10/h8-10,14-15H,2-7,12H2,1H3,(H2,13,16) | VXVYAVQYRYNTOL-UHFFFAOYSA-N | [C][C][C][C][O][C][C][N][C][Branch1][Branch2][C][N][C][Ring1][=Branch2][C][N][C][Branch1][C][N][=O] | CCCC1OCCNC(CNC1CN)C(N)=O | C1CNCCOCCN1 | C11H24N4O2 | AAAAAAAAgAAAAAEAAAAQAAAQAAABAAAAAAAAAAAAAAAAAAAAQAQCAAAAAAAgBAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAQAAAAABAEAAAAAAAAAAAAAAAAAAAAABKQAAAABAAAAAIAAwAAAAEAAAEAAAAAgAAAAgAgAAAAAAgAAAAAAAAQAAAAAAAAIAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAIAAAAAAAAAAAAAAAAAAABAAAAAAAAAAQAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAAA== | 17 | 41 | 17 | 41 | 1 | 0 | 244.190002 | -1.4543 | 102.400002 | 0.484204 | 5 | 4 | 4 | 0.909091 | 9 | 0.08258 | 237.511322 | 0.001024 | 219.902237 | 0.006524 | 4.562156 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H19N3O3/c1-10(2,16)11(8-14,4-6-13)17-7-9(15)3-5-12/h9,15-16H,3-4,6-7,13H2,1-2H3 | DYOASELEGIVKGM-UHFFFAOYSA-N | [C][C][Branch1][C][C][Branch1][C][O][C][Branch1][Ring2][C][C][N][Branch1][#Branch2][O][C][C][Branch1][C][O][C][C][#N][C][#N] | CC(C)(O)C(CCN)(OCC(O)CC#N)C#N | C11H19N3O3 | AgAAAAAAAAAAAAEAAABEAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAACAAAAAAAAAAAEAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAABACAAAAAAAAAAAAAAABBAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAgAAAAIAAAAAAAAAAQIIAAAAAAAAAAAAAAAAAAAAABAAAAAAAABAAABBAAAAAAAAAIAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQBAEAAAAAAAAAACAAAAAAABAAA== | 17 | 36 | 16 | 35 | 0 | 0 | 241.139999 | -0.34034 | 123.290001 | 0.559907 | 6 | 3 | 7 | 0.818182 | 9 | 0.512937 | 313.394012 | 0.001013 | 192.460892 | 0.006081 | 4.46406 | GDB17_50M_Random_Sample_100k | 0train
|
|||||||
InChI=1S/C7H12N2O/c1-6(5-10)9-4-3-8-7(9)2/h10H,1,3-5H2,2H3 | PGSHHUDAKJNSPY-UHFFFAOYSA-N | [C][C][=N][C][C][N][Ring1][Branch1][C][=Branch1][C][=C][C][O] | CC1=NCCN1C(=C)CO | C1=NCCN1 | C7H12N2O | AABAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAECAAAAAAAAAAAAAAEAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAABAABAIAAAAAAAAAAAAAAABAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAEAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAQAAAQA== | 10 | 22 | 10 | 22 | 1 | 0 | 140.089996 | 0.2264 | 35.830002 | 0.595523 | 3 | 1 | 2 | 0.571429 | 7 | 0.005804 | 174.444916 | 0.000671 | 133.238831 | 0.002739 | 3.6963 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H11NO3/c1-3-9(2)4-5-10(6-13)11(9,7-14)15-8-12-10/h1,4-5,7-8,13H,6H2,2H3 | VXNDSVJLNWGZEJ-UHFFFAOYSA-N | [C][C][Branch2][Ring1][C][C][=C][C][Branch1][Ring1][C][O][N][=C][O][C][Ring1][#Branch2][Ring1][#Branch1][C][=O][C][#C] | CC1(C=CC2(CO)N=COC12C=O)C#C | C1=CC2N=COC2C1 | C11H11NO3 | AAKAAABAAAAAAAEAAAAAAAAAAgBAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAACABAEABABAAAAAIQAAAAAAAAAIAIAAAAAAAAAAAAAAAAAgCAAAAAAAAEAAAAAQAAAAAAAAEgAAAAAAAEAAAAEAAAAgAAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAEAAAAAAAIAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAIA== | 15 | 26 | 16 | 27 | 2 | 0 | 205.070007 | -0.077 | 58.889999 | 0.38957 | 4 | 1 | 2 | 0.454545 | 11 | 0.047727 | 408.546326 | 0.000998 | 194.081696 | 0.005233 | 5.841496 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C10H16N2O4S/c1-2-10(14)6-9(10)3-7(4-13)17(15,16)5-8(11)12-9/h3,13-14H,2,4-6H2,1H3,(H2,11,12) | QEWMVAXVXFJEDG-UHFFFAOYSA-N | [C][C][C][Branch1][C][O][C][C][Ring1][Ring2][N][C][=Branch1][C][=N][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][Ring1][C][O][=C][Ring1][N] | CCC1(O)CC11NC(=N)CS(=O)(=O)C(CO)=C1 | N=C1CS(=O)(=O)C=CC2(CC2)N1 | C10H16N2O4S | AAgAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAIAAQAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAABAAACAAAAEAAAAAAAAAIACAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAgAAAAAAAQAAAAAEAAAAAAAAAABAAACAAAAAAAEgAAAAAIAAQCQAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABAAAAAAABAAAAAAAAAAAAAAAACAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAACgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 33 | 18 | 34 | 2 | 0 | 260.079987 | -0.85853 | 110.480003 | 0.516258 | 5 | 4 | 2 | 0.7 | 13 | 0.124003 | 498.435272 | 0.001212 | 241.140594 | 0.006358 | 5.647784 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H11NO/c1-5-4-6(2)9-8(10)7(5)3/h5H,2-4H2,1H3,(H,9,10) | NUKQKWJUXVCVKJ-UHFFFAOYSA-N | [C][C][C][C][=Branch1][C][=C][N][C][=Branch1][C][=O][C][Ring1][Branch2][=C] | CC1CC(=C)NC(=O)C1=C | C=C1CCC(=C)C(=O)N1 | C8H11NO | AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAACAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAgAAEAAAAAAEAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAgBAAAAAAAAAAAAQAAAAAAAEAAAAAAAAAAAAAAAAAIAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 137.080002 | 1.2123 | 29.1 | 0.499465 | 1 | 1 | 0 | 0.375 | 7 | 0.006171 | 215.297485 | 0.000748 | 117.552376 | 0.002685 | 4.250135 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H16N2O2/c1-4-5-8-6-15-11(13)10-9(8)7(2)12(14-3)16-10/h6,13-14H,4-5H2,1-3H3 | RIDDONTUCUJCPL-UHFFFAOYSA-N | [C][C][C][C][=C][O][C][=Branch1][C][=N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Branch1][Ring1][N][C][O][Ring1][Branch2] | CCCC1=COC(=N)C2=C1C(C)=C(NC)O2 | N=c1occc2ccoc12 | C12H16N2O2 | AAAAAAAAAAAAAgEAAAAAACAAAAAAAAAAAAAQAAAAABAAAAAAQAAAAAAEACAAAACAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAIIAAAEAAAAAAAAAAAAIAAAABAAAAAAAEBAAAAAAAAAAAQAAAAAAAAAAAAQAAAQAAAAAAAAAAAAAQgAAABEAAAAAAAAAAAAAAAAAAAAAAIAAgAAAIAAAAAAAAAAAAABQAAAAAAAIA== | 16 | 32 | 17 | 33 | 2 | 2 | 220.119995 | 2.80789 | 62.16 | 0.835607 | 4 | 2 | 3 | 0.416667 | 11 | 0.097698 | 566.137817 | 0.001174 | 185.433441 | 0.006627 | 3.448879 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H3F7N2O/c8-5(9,6(10,11)7(12,13)14)4(17)16-2-1-15-3-16/h1-3H | MSYHGYDAVLDKCE-UHFFFAOYSA-N | [O][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] | O=C(n1ccnc1)C(F)(F)C(F)(F)C(F)(F)F | c1c[nH]cn1 | C7H3F7N2O | AAAAAAAAAAgAAAAAAAAEAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAABAAAAAAAAAAAAAAgAAAAAAAAAIAAAAAACAAQAABAAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAgAEAgAAAAAgAAEAAAAAAAAAAAAAAAAgAA== | 17 | 20 | 17 | 20 | 1 | 1 | 264.01001 | 2.3562 | 34.889999 | 0.768363 | 3 | 0 | 2 | 0.428571 | ##TITLE=n-Heptafluorobutyrylimidazole
##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=32477-35-3
##$NIST MASS SPEC NO=342991
##MOLFORM=C7 H3 F7 N2 O
##MW=264
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=11
##LASTX=266
##FIRSTY=10
##MAXX=266
##MINX=11
##MAXY=9999
##MINY=10
##NPOINTS=74
##PEAK TABLE=(XY..XY)
11,10 12,40 14,120 15,50
16,40 24,20 26,520 28,1872
29,30 31,951 32,100 33,20
37,30 38,450 39,1111 40,8428
41,470 42,60 43,60 44,90
45,70 46,60 50,500 51,210
52,270 53,40 54,30 55,50
62,90 63,40 66,320 67,611
68,4764 69,9779 70,320 71,100
72,30 74,40 75,70 76,50
77,20 78,120 79,90 81,270
90,2232 91,110 93,190 95,5285
96,280 97,60 100,1551 101,60
109,540 113,50 117,731 119,1111
120,40 121,60 131,140 140,110
147,40 150,70 158,30 167,240
169,2692 170,120 190,310 191,30
197,100 218,1311 219,90 264,9999
265,901 266,40
##END= | 12 | 0.335114 | 408.35675 | 0.001065 | 206.570023 | 0.005679 | 2.933424 | 32477-35-3 | 2,2,3,3,4,4,4-heptafluoro-1-imidazol-1-ylbutan-1-one;2,2,3,3,4,4,4-heptafluoro-1-imidazol-1-yl-butan-1-one;2,2,3,3,4,4,4-heptafluoro-1-(1-imidazolyl)butan-1-one;32477-35-3;n-Heptafluorobutyrylimidazole;1-(Perfluorobutyryl)imidazole;H9903_SIGMA;NSC151966;1-(2,2,3,3,4,4,4-Heptafluoro-1-oxobutyl)-1H-imidazole;1-(Heptafluorobutyryl)imidazole;1H-Imidazole, 1-(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)-;AI3-52909;EINECS 251-063-8;NSC 151966;Heptafluorobutyrylimidazole;556645_ALDRICH;ZINC01555721 | 2,2,3,3,4,4,4-heptafluoro-1-imidazol-1-ylbutan-1-one | NIST_Full | 0train
|
||
InChI=1S/C8H9NO/c1-2-8-3-6-7(10-6)4-9(8)5-8/h1,6-7H,3-5H2 | DRUWVMJVHNDECU-UHFFFAOYSA-N | [C][#C][C][C][N][Ring1][Ring1][C][C][O][C][Ring1][Ring1][C][Ring1][Branch2] | C#CC12CN1CC1OC1C2 | C1C2OC2CN2CC12 | C8H9NO | AAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAEAhAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAgCECAAAAAAEAAAAAAAAgABAAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAhAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAABAAQAAAAAAAAAAAAAAAAIAAAAAAAAgAAAAAAAAgAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 12 | 21 | 3 | 0 | 135.070007 | -0.1549 | 15.54 | 0.338745 | 2 | 0 | 0 | 0.75 | 7 | 0.012919 | 231.902313 | 0.000709 | 154.385712 | 0.002915 | 5.366552 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H7NO3/c1-3-2-9-5-4(3)10-6(8)7-5/h3H,2H2,1H3,(H,7,8) | SKYBLWBKIQBXKK-UHFFFAOYSA-N | [C][C][C][O][C][=C][Ring1][Branch1][O][C][=Branch1][C][=O][N][Ring1][=Branch1] | CC1COC2=C1OC(=O)N2 | O=c1[nH]c2c(o1)CCO2 | C6H7NO3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAQAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAgAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAABAAAAAAAAAAAAQCAAAAIAAAAAAAAAAAAAAAAAAQAAAAACAAAACAAAAAAAAAAAACAAAAAAAAAAAAAAAgAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 11 | 18 | 2 | 1 | 141.039993 | 0.4638 | 55.23 | 0.57074 | 3 | 1 | 0 | 0.5 | 8 | 0.005974 | 255.495651 | 0.00072 | 153.552368 | 0.002889 | 4.311595 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H7N3O2/c1-3-7-4(9)2-5(10)8(3)6/h2,6H2,1H3 | KFXYQAFRLFJHSP-UHFFFAOYSA-N | [C][C][=N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Ring1][Branch2][N] | CC1=NC(=O)CC(=O)N1N | O=C1CC(=O)NC=N1 | C5H7N3O2 | AAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAQAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAMCAAAAAAAAAAAAAAAAAEAAAAgAAAAAAAAAAAAAACAAIAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 0 | 141.050003 | -0.9626 | 75.760002 | 0.267891 | 3 | 1 | 0 | 0.4 | 6 | 0.005367 | 220.932953 | 0.000679 | 159.730682 | 0.00276 | 3.532112 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H11N3O3/c1-9(11)4-14-8(9)7-5(2-10)6(3-13)15-12-7/h8,13H,3-4,11H2,1H3 | AUWRUGZKPNRYBQ-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][O][C][Ring1][Branch1][C][=N][O][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][#N] | CC1(N)COC1C1=NOC(CO)=C1C#N | c1cc(C2CCO2)no1 | C9H11N3O3 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAEAAgQAAAIAEAAAAAAABAAAAAAABAAAAEAACAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAQAAAAAEABAAACAAAAAAAAAAAAABAAIQAAAAgAAAAAAAAgAAAAEAAAAAAAACAAAAAAAgAAAAAEgAAAAAAAAAAAgEAAAAIAAAAAAAAAQAAAIAABAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAQAAAAAQAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAACAA== | 15 | 26 | 16 | 27 | 2 | 1 | 209.080002 | -0.17272 | 105.300003 | 0.699919 | 6 | 2 | 2 | 0.555556 | 12 | 0.022073 | 418.727325 | 0.000962 | 207.408752 | 0.005481 | 4.503576 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H13N/c1-7-5-3-4-6-8(7)9-2/h3-4,8-9H,1,5-6H2,2H3 | RDPJHIARBGMUIE-UHFFFAOYSA-N | [C][N][C][C][C][=C][C][C][Ring1][=Branch1][=C] | CNC1CC=CCC1=C | C=C1CC=CCC1 | C8H13N | AAAABAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAQAAAQAAAAAAAAAAAAAAAAAAAACAAAAACAAAAABAABAAAAAAAEgAAAAAAAAAAAAAABAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAACAAAAEAAAAAAA== | 9 | 22 | 9 | 22 | 1 | 0 | 123.099998 | 1.4806 | 12.03 | 0.520671 | 1 | 1 | 1 | 0.5 | 6 | 0.006326 | 135.503067 | 0.000605 | 80.137337 | 0.002362 | 3.944225 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H15N/c1-6-3-4-8-5-10-7(2)9(6)8/h7-8,10H,3-5H2,1-2H3 | FEGXUBCMGZLNII-UHFFFAOYSA-N | [C][C][N][C][C][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | CC1NCC2CCC(C)=C12 | C1=C2CNCC2CC1 | C9H15N | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAgACAAAAAAAAEAAAAAQAAAAAAAACAAIAAAAAAAABAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAA== | 10 | 25 | 11 | 26 | 2 | 0 | 137.119995 | 1.7046 | 12.03 | 0.501049 | 1 | 1 | 0 | 0.777778 | 6 | 0.010837 | 181.167282 | 0.000686 | 93.552376 | 0.002712 | 4.163424 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H12N2O2/c1-8-3-5-10-7-6(8)2-4-9/h9H,2-5H2,1H3 | ALEILDJAMGAFPU-UHFFFAOYSA-N | [C][N][C][C][O][N][=C][Ring1][=Branch1][C][C][O] | CN1CCON=C1CCO | C1=NOCCN1 | C6H12N2O2 | AAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAAEAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAACCAAAAAAAAAAAAAAAIAAABAAAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAEAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 144.089996 | -0.3557 | 45.060001 | 0.575545 | 4 | 1 | 2 | 0.833333 | 8 | 0.00464 | 135.709503 | 0.000695 | 143.562393 | 0.002716 | 3.643749 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C13H10O2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,14,15) | ILYSAKHOYBPSPC-UHFFFAOYSA-N | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C(O)c1ccccc1-c1ccccc1 | c1ccc(-c2ccccc2)cc1 | C13H10O2 | AAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAABAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAABAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAQAAAAAAAIAAAAAAAAEAAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAACAAAAAAAAAAA== | 15 | 25 | 16 | 26 | 2 | 2 | 198.070007 | 3.0518 | 37.299999 | 0.804747 | 1 | 1 | 2 | 0 | ##TITLE=2-Biphenylcarboxylic acid
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-6274
##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=947-84-2
##$NIST MASS SPEC NO=234901
##MOLFORM=C13 H10 O2
##MW=198
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=201
##FIRSTY=50
##MAXX=201
##MINX=14
##MAXY=9999
##MINY=10
##NPOINTS=159
##PEAK TABLE=(XY..XY)
14,50 15,10 16,30 26,50
27,149 28,20 29,50 30,10
37,40 38,119 39,479 40,70
41,90 42,20 43,40 44,209
45,109 46,10 47,10 49,30
50,429 51,719 52,169 53,60
54,30 55,50 56,20 57,70
58,50 59,10 60,20 61,119
62,249 63,669 64,139 65,269
66,90 67,60 68,40 69,80
70,149 71,119 72,40 73,60
74,449 75,509 76,1469 77,809
78,159 79,80 80,30 81,10
82,20 83,20 84,189 85,90
86,159 87,209 88,80 89,179
90,299 91,169 92,189 93,129
94,669 95,70 96,10 97,30
98,189 99,399 100,80 101,199
102,249 103,50 104,189 105,199
106,169 107,40 108,10 109,20
110,40 111,40 112,10 113,99
114,80 115,609 116,80 117,10
118,10 119,20 120,50 121,80
122,209 123,809 124,90 125,99
126,499 127,449 128,119 129,70
130,20 131,20 132,10 133,10
134,10 135,10 136,10 137,20
138,20 139,259 140,80 141,609
142,229 143,40 144,20 146,10
147,10 148,10 149,50 150,429
151,1299 152,4249 153,3259 154,759
155,109 156,10 157,10 163,20
164,20 165,60 166,30 167,30
168,109 169,299 170,149 171,30
172,10 173,10 174,30 175,60
176,10 177,40 178,10 179,60
180,679 181,7849 182,1169 183,119
184,20 192,10 193,10 194,10
195,50 196,60 197,4289 198,9999
199,1449 200,159 201,20
##END= | 7 | 0.730874 | 474.904449 | 0.001143 | 106.944359 | 0.005043 | 1.279184 | 51317-27-2;947-84-2 | 2-Phenylbenzoic acid;51317-27-2;947-84-2;14418_FLUKA;Biphenyl-2-carboxylic acid;2-Biphenylcarboxylic acid;2-Phenylbenzoic acid;Diphenyl-2-carboxylic acid;NSC76051;[1,1'-Biphenyl]-2-carboxylic acid;o-Phenylbenzoic acid;EINECS 213-432-1;FR-0339;B34702_ALDRICH;(1,1'-Biphenyl)carboxylic acid;Biphenylcarboxylic acid;SBB007790 | 2-Phenylbenzoic acid | NIST_Full | 0train
|
||
InChI=1S/C8H12N2/c1-3-4-5-6-7-10-8-9-2/h3,8H,1,6-7H2,2H3,(H,9,10) | KEVNSLOWQNSQHN-UHFFFAOYSA-N | [C][N][=C][N][C][C][C][#C][C][=C] | CN=CNCCC#CC=C | C8H12N2 | AAAAAAAAAAAAAAEAAABAAAAAgAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIBABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAABAAAQAAAAAAAAAAAAAAAIAgAAACAAgAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAICAAAQAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 136.100006 | 0.8136 | 24.389999 | 0.263923 | 1 | 1 | 3 | 0.375 | 8 | 0.003708 | 159.831741 | 0.000657 | 91.425049 | 0.002786 | 4.36456 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H10N2O/c10-6-7-2-1-5-9(7)8-4-3-7/h4,6H,1-3,5H2 | XZRMYNUTWUBVKI-UHFFFAOYSA-N | [O][=C][C][C][C][C][N][Ring1][Branch1][N][=C][C][Ring1][Branch2] | O=CC12CCCN1N=CC2 | C1=NN2CCCC2C1 | C7H10N2O | AAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAEAAAAACAAAUAAIBAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAECAAAAgAAAAAAAQAAAQAAAAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAgAAAAAAEAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 11 | 21 | 2 | 0 | 138.080002 | 0.4094 | 32.669998 | 0.491477 | 3 | 0 | 1 | 0.714286 | 7 | 0.007378 | 190.045135 | 0.000668 | 128.918533 | 0.0027 | 4.820362 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C14H29N3/c1-4-6-10(3)14-8-16-7-11(5-2)12(13(14)15)17-9-14/h10-13,16-17H,4-9,15H2,1-3H3 | LACQQZGGCGYRGP-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][C][C][C][N][C][Branch1][Branch1][C][Ring1][Branch1][N][C][Branch1][Ring1][C][C][C][N][C][Ring1][N] | CCCC(C)C12CNC(C1N)C(CC)CNC2 | C1CC2CC(CN1)CN2 | C14H29N3 | AgAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAIQAAAAAAAAAAAAAAgAEAAAAAAAIAAAEAAAAAAAAAQAAAAAAAAAEAAgAAQAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAFgAAAAAAAAQAAAAAAAAIAAAAAAAAEAAgAAAAABAAABAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAoAAAAAAAABQFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 46 | 18 | 47 | 2 | 0 | 239.240005 | 1.3375 | 50.080002 | 0.693714 | 3 | 3 | 4 | 1 | 8 | 1.80348 | 255.851883 | 0.001098 | 171.748611 | 0.006786 | 5.618735 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H20N2O3S/c1-9(12)10-4-6-11(2,14)5-3-7-13-17(15,16)8-10/h9-10,13-14H,4,6-8,12H2,1-2H3 | NJTQSUBBHHQYLI-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][C][C][C][Branch1][C][C][Branch1][C][O][C][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=C] | CC(N)C1CCC(C)(O)C#CCNS(=O)(=O)C1 | O=S1(=O)CCCCCC#CCN1 | C11H20N2O3S | AgAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAIAAAAAAAAAAAgCIAQACAAAAAQAAAAAAAAAAAAAAAAAAACAAAAAAAAQAAAAAAAAAAQQAAAAAAAAABAIAAAEAAAAAAAAAAAAEAAAEAIAAAAAAAAIAAAAAAAAACEAAAAAAAAACAAAAAAgAAAAAEgAAAAAAAAQAAAAABAQIAAAAUAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAQAEAAAAAAAAA== | 17 | 37 | 17 | 37 | 1 | 0 | 260.119995 | -0.5826 | 92.419998 | 0.549859 | 4 | 3 | 1 | 0.818182 | 12 | 0.049764 | 417.732849 | 0.001038 | 219.21904 | 0.006262 | 5.863788 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H19N5O/c1-6-9(17)16-7(2)11(3,10(14)15-6)8(13)4-5-12/h6-8H,4,13H2,1-3H3,(H2,14,15)(H,16,17) | OQFOXMRIXVPIBF-UHFFFAOYSA-N | [C][C][N][C][=Branch1][C][=N][C][Branch1][C][C][Branch1][Branch2][C][Branch1][C][N][C][C][#N][C][Branch1][C][C][N][C][Ring1][#C][=O] | CC1NC(=N)C(C)(C(N)CC#N)C(C)NC1=O | N=C1CCNC(=O)CN1 | C11H19N5O | AgAAAACEAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAABAQAAAAAACAABECAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAACAAAAABAAABAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAggBAAAEgAAAAIAAAQAAAABAAIIAAAAAAAAAAAAAAEABAAAACAAAAAAAAAAABABAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 36 | 17 | 36 | 1 | 0 | 237.160004 | -0.29265 | 114.790001 | 0.527802 | 4 | 4 | 2 | 0.727273 | 10 | 0.460398 | 385.813263 | 0.001106 | 221.716019 | 0.006403 | 4.985555 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H10O/c1-4-6-7(5-2)8-3/h2,4,7H,1,6H2,3H3 | CAPDPUNQCAQZAA-UHFFFAOYSA-N | [C][O][C][Branch1][Ring2][C][C][=C][C][#C] | COC(CC=C)C#C | C7H10O | AgAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABADAAAAAAAAAAAAAAAAAAACAAAAAAgAAAAAAABAACACAEAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAIAAAAAAACAAAAAAAAAAIAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAA== | 8 | 18 | 7 | 17 | 0 | 0 | 110.07 | 1.2107 | 9.23 | 0.391705 | 1 | 0 | 3 | 0.428571 | 6 | 0.003765 | 99.444679 | 0.00055 | 67.604515 | 0.001856 | 4.25708 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C10H13N3O4/c1-9(16)6-3-13-8(15)10(9,17-4-12)5(2-11)7(6)14/h4-7,12,14,16H,3H2,1H3,(H,13,15) | OYNNIDBYRNGKAB-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring2][O][C][=N][C][Branch1][Ring1][C][#N][C][Ring1][=N][O] | CC1(O)C2CNC(=O)C1(OC=N)C(C#N)C2O | O=C1NCC2CCC1C2 | C10H13N3O4 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAACAAAAAFAAAAAAAAAAAAAAAAAAAAAAAAECBAAAAAIAAAAAAAAAAAAAAAACAAQAABEgABADAAAACAIAAAAAAAABAAIAAAAAAAAAACAIAAAAAAEAAAAAAAAAAAAQAAAgAAAAAEgAAAAAAAAQAAABABAAAAAAAAAAEACAAAAIABAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAACAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAgAAAIAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 30 | 18 | 31 | 2 | 0 | 239.089996 | -1.63985 | 126.43 | 0.339369 | 6 | 4 | 2 | 0.7 | 11 | 0.63043 | 427.757172 | 0.001138 | 254.464157 | 0.006562 | 6.166004 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H7O/c1-2-5-3-6-4-5/h2-3,5H,1,4H2 | RSOCTJCEPJRRGD-UHFFFAOYSA-N | [C][=C][C][CH1][O][C][Ring1][Ring2] | C=CC1[CH]OC1 | [CH]1CCO1 | C5H7O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAABAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACgAAAAAAAAAAAAAAAAAAAA== | 6 | 13 | 6 | 13 | 1 | 0 | 83.050003 | 0.98059 | 9.23 | 0.429251 | 1 | 0 | 1 | 0.4 | 5 | 0.003917 | 54.958786 | 0.000665 | 48.509773 | 0.001429 | 5.0751 | RAD-6 | 0train
|
||||||
InChI=1S/C11H24/c1-5-9-11(7-3,8-4)10-6-2/h5-10H2,1-4H3 | WDTMGYSKSAMSPF-UHFFFAOYSA-N | [C][C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C] | CCCC(CC)(CC)CCC | C11H24 | AAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 11 | 35 | 10 | 34 | 0 | 0 | 156.190002 | 4.393 | 0 | 0.534666 | 0 | 0 | 6 | 1 | 4 | 0.401265 | 72.039101 | 0.00079 | 30 | 0.001919 | 2.496244 | 4,4-diethylheptane;3,3-diethylheptane | 4,4-diethylheptane | NIST_Full | 0train
|
|||||
InChI=1S/C7H15NO/c1-5-3-7(4-8)6(2)9-5/h5-7H,3-4,8H2,1-2H3 | ZNIUMSIJAZPAOJ-UHFFFAOYSA-N | [C][C][C][C][Branch1][Ring1][C][N][C][Branch1][C][C][O][Ring1][Branch2] | CC1CC(CN)C(C)O1 | C1CCOC1 | C7H15NO | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAEAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAABAAAAAAAAAAAAQAAAAAAAAAAAABAgAAAAEAAAAAAAAAgAAIAAAgAAAAAAgAAAgAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAA== | 9 | 24 | 9 | 24 | 1 | 0 | 129.119995 | 0.7586 | 35.25 | 0.566953 | 2 | 1 | 1 | 1 | 5 | 0.005644 | 94.916939 | 0.000592 | 94.758141 | 0.002284 | 3.948703 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H14O3/c1-8-5-4-6(9-2)7(5)10-3/h5-7H,4H2,1-3H3 | MQUYRHBNTTUPKU-UHFFFAOYSA-N | [C][O][C][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch1][O][C] | COC1CC(OC)C1OC | C1CCC1 | C7H14O3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAgAAAAAAAAAQAAAAAAAAgAAAAAAAAAAAEAAAgAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAQAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABQAAAAAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 146.089996 | 0.4351 | 27.690001 | 0.57775 | 3 | 0 | 3 | 1 | 5 | 0.009931 | 95.024345 | 0.000674 | 75.529327 | 0.002069 | 3.35635 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H12O2/c1-4(2)6(7)5-3-8-5/h4-7H,3H2,1-2H3 | CSMBEGZOYNHYDS-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][Branch1][C][O][C][C][O][Ring1][Ring1] | CC(C)C(O)C1CO1 | C1CO1 | C6H12O2 | AgAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIQQAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAgAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAgAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 8 | 20 | 8 | 20 | 1 | 0 | 116.080002 | 0.4021 | 32.759998 | 0.529638 | 2 | 1 | 2 | 1 | 5 | 0.005356 | 74.597717 | 0.000584 | 83.699249 | 0.00173 | 3.517079 | 2-methyl-1-(oxiran-2-yl)propan-1-ol;2-methyl-1-(2-oxiranyl)propan-1-ol | 2-methyl-1-(oxiran-2-yl)propan-1-ol | GDB10_2.2M_Full | 0train
|
||||
InChI=1S/C8H8O/c1-3-5-6-8-9-7-4-2/h1-2,5-6H,7-8H2 | IGMZWMMZLVDJQE-UHFFFAOYSA-N | [C][#C][C][O][C][C][=C][C][#C] | C#CCOCC=CC#C | C8H8O | AAAAAACAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAARADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAABAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAABAAABAACAAAACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAQAAAAAAAA== | 9 | 17 | 8 | 16 | 0 | 0 | 120.059998 | 0.8256 | 9.23 | 0.395627 | 1 | 0 | 3 | 0.25 | 7 | 0.003967 | 154.386902 | 0.000609 | 75.849625 | 0.002318 | 3.895882 | GDB10_2.2M_Full | 0train
|
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