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