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values | meta_origin
stringclasses 42
values | meta_reference
stringclasses 21
values | split
class label 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C5H9N3O/c6-5-1-3-9-4-2-7-8-5/h2H,1,3-4H2,(H2,6,8) | ZZMHJPLHYPEQLU-UHFFFAOYSA-N | [N][=C][C][C][O][C][C][=N][N][Ring1][Branch2] | N=C1CCOCC=NN1 | N=C1CCOCC=NN1 | C5H9N3O | AAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAACAAAAAAAEABAAAAAAAAAAAAAEQAAAAAAAAAgAAAAAAAAAAAIAAAEAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAQAAAAAAAgAAAAAAAAAAAAAAgAAAEAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 18 | 9 | 18 | 1 | 0 | 127.07 | -0.04063 | 57.470001 | 0.479358 | 3 | 2 | 0 | 0.6 | 7 | 0.005112 | 132.164795 | 0.000718 | 118.238831 | 0.002411 | 4.541389 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H17N3O3/c1-7(12)14-11(6-15)8-3-4-10(2,5-13-8)17-9(11)16/h6,8,13H,3-5H2,1-2H3,(H2,12,14) | BVPIJCBACSXPND-UHFFFAOYSA-N | [C][C][=Branch1][C][=N][N][C][Branch1][Ring1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch1][C][N][Ring1][#Branch1][O][C][Ring1][N][=O] | CC(=N)NC1(C=O)C2CCC(C)(CN2)OC1=O | O=C1CC2CCC(CN2)O1 | C11H17N3O3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAgAAAAAAAAQAAAAAABAAAAAEAAAAAAAAAAAAAAIAAAAAABACAAAAAAAAAAAAAEAAAAACAAAAABAEACABAAAAAAAAAAAAAAAAAAIAAAAAIAAAAAAAAAAAIAEAAAAAAAAAAAAAQAApAAAAAEgAAAAAAAQQAhAAAAQQAAAAAAAAAAAACAAAABAQAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAgAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 34 | 18 | 35 | 3 | 0 | 239.130005 | -0.42163 | 91.279999 | 0.200033 | 5 | 3 | 2 | 0.727273 | 11 | 0.333456 | 374.157959 | 0.001152 | 237.748611 | 0.006667 | 5.920516 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H11NO/c9-5-3-4(5)8(1-2-8)7-6(3)10-7/h3-7H,1-2,9H2 | HSCDOWVYWGYIEL-UHFFFAOYSA-N | [N][C][C][C][O][C][Ring1][Ring1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2][Ring1][Branch2] | NC1C2C3OC3C3(CC3)C12 | C1C2C3OC3C3(CC3)C12 | C8H11NO | AAAgAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAACAAAAIAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAggAAAAAEAAAAAAAAAAAAAAAAAQIAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 13 | 24 | 4 | 0 | 137.080002 | 0.1209 | 38.549999 | 0.481538 | 2 | 1 | 0 | 1 | 7 | 0.124038 | 223.297485 | 0.000831 | 123.022804 | 0.002758 | 5.616463 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C19H37ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19(21)16-17-20/h2-18H2,1H3 | HKMCSNOMIKTPRU-UHFFFAOYSA-N | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][Cl] | CCCCCCCCCCCCCCCCOC(=O)CCCl | C19H37ClO2 | ACAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAAABAAAIACAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAgAAAAAAIAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAEAABAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAA== | 22 | 59 | 21 | 58 | 0 | 0 | 332.25 | 6.6398 | 26.299999 | 0.169399 | 2 | 0 | 17 | 0.947368 | 10 | 7.001087 | 231.475067 | 0.001211 | 167.124481 | 0.0122 | 2.035677 | 3-chloropropanoic acid hexadecyl ester;3-chloropropionic acid cetyl ester;3-Chloropropionic acid, hexadecyl ester;Hexadecyl 3-chloropropanoate | NIST_Full | 0train
|
||||||
InChI=1S/C8H14N2/c1-5(2)7(8(9)10)6-3-4-6/h6-7H,1,3-4H2,2H3,(H3,9,10) | JJCMIAWLTNZHJJ-UHFFFAOYSA-N | [C][C][=Branch1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][N][=N] | CC(=C)C(C1CC1)C(N)=N | C1CC1 | C8H14N2 | AgAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAEAAAAAAAAAAAAAAAEoAAAAAAgAAAAAAAQAAAAAAAAAICAAAAAAAgAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAQAAAAAAAAAgA== | 10 | 24 | 10 | 24 | 1 | 0 | 138.119995 | 1.52467 | 49.869999 | 0.346565 | 1 | 2 | 3 | 0.625 | 7 | 0.00694 | 154.096405 | 0.000781 | 60.627563 | 0.002659 | 3.838881 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H16/c1-4-8-7-9(8,5-2)6-3/h4,8H,1,5-7H2,2-3H3 | LIPPRNGOUBTUPH-UHFFFAOYSA-N | [C][C][C][Branch1][Ring1][C][C][C][C][Ring1][Branch1][C][=C] | CCC1(CC)CC1C=C | C1CC1 | C9H16 | AAAAAAAAABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgABAIAEgAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 25 | 9 | 25 | 1 | 0 | 124.129997 | 2.9987 | 0 | 0.507248 | 0 | 0 | 3 | 0.777778 | 4 | 0.381323 | 109.206718 | 0.000839 | 46.924812 | 0.001941 | 3.875698 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H12O2/c1-7-2-5(7)8(9)3-6(8)10-4-7/h5-6,9H,2-4H2,1H3 | XNUVKRABITXPNK-UHFFFAOYSA-N | [C][C][C][C][Ring1][Ring1][C][Branch1][C][O][C][C][Ring1][Ring2][O][C][Ring1][=Branch2] | CC12CC1C1(O)CC1OC2 | C1OC2CC2C2CC12 | C8H12O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEBAAAAAAAgAAAAAAAAAAAAAAAAAAAAACAEAgAAAAAQAAAEAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAQAAEgAAAAAAAAAAAAAABAAQAAAAAAAAIQAAAAAABAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 12 | 24 | 3 | 0 | 140.080002 | 0.5462 | 29.459999 | 0.53203 | 2 | 1 | 0 | 1 | 6 | 0.060102 | 203.434265 | 0.0008 | 121.774437 | 0.002825 | 5.019614 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H9NO2/c9-5-1-2-6-7(10,3-5)4-8-6/h1-2,6,8,10H,3-4H2 | BJPMCOAGYKPGAW-UHFFFAOYSA-N | [O][C][C][N][C][Ring1][Ring2][C][=C][C][=Branch1][C][=O][C][Ring1][=Branch2] | OC12CNC1C=CC(=O)C2 | O=C1C=CC2NCC2C1 | C7H9NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAACAAACAAIAQAAAAAAAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAEAAACAAAAIQAAAAABAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAEAIAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 11 | 20 | 2 | 0 | 139.059998 | -0.7817 | 49.330002 | 0.462519 | 3 | 2 | 0 | 0.571429 | 8 | 0.007492 | 211.651642 | 0.000734 | 135.477188 | 0.002874 | 4.784083 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H9NO2/c9-7-4-3-6(7)2-1-5-8-10/h1-2,5-6,10H,3-4H2 | WQLNWECTWPJALF-UHFFFAOYSA-N | [O][N][=C][C][=C][C][C][C][C][Ring1][Ring2][=O] | ON=CC=CC1CCC1=O | O=C1CCC1 | C7H9NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAEAAAAABAAAAAAAAAAABAAAAAAAABAAAgAAAAAQAAEACAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAAAgAAAAAQAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAgAAAAAAAA== | 10 | 19 | 10 | 19 | 1 | 0 | 139.059998 | 0.9817 | 49.66 | 0.351964 | 3 | 1 | 2 | 0.428571 | 8 | 0.005272 | 184.045135 | 0.000648 | 111.215782 | 0.002865 | 4.46591 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H22N4O/c1-6-10(2)7(4-15-10)9(13)14-5-8(12)11(6,3)16/h6-8,15-16H,4-5,12H2,1-3H3,(H2,13,14) | CSPZEDBOXIQYJP-UHFFFAOYSA-N | [C][C][C][Branch1][C][C][N][C][C][Ring1][Branch1][C][=Branch1][C][=N][N][C][C][Branch1][C][N][C][Ring1][=N][Branch1][C][C][O] | CC1C2(C)NCC2C(=N)NCC(N)C1(C)O | N=C1NCCCCC2NCC12 | C11H22N4O | AAAAAQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAEAAAAAEAAAAAAAAAAAAAAACABCAAAAAACAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAAAAAQgAAAAAMgAAAAAAAAQAAAAABAgIAAAAAAAAAAABAAAABAAAACAAAAAAAAIAABAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAQAAAAAAAAAAAAAAAAA== | 16 | 38 | 17 | 39 | 2 | 0 | 226.179993 | -0.74063 | 94.160004 | 0.375891 | 4 | 5 | 0 | 0.909091 | 9 | 0.420459 | 317.106415 | 0.001181 | 204.052612 | 0.006598 | 5.590688 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3 | WJBMRZAHTUFBGE-UHFFFAOYSA-N | [C][O][C][=C][C][=C][C][Branch1][Ring2][C][C][N][=C][Ring1][=Branch2] | COc1cccc(CCN)c1 | c1ccccc1 | C9H13NO | AAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAQAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAACAAAAAAAAAAAgAAAAgAAAAAAAAAAgAAAAAgAAAAAAAAgAAAAgQAAAEAAAAAAAAAAAAJAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAABAAAAAgAAAAAAAAAAAAAAEAAAAAAAAAAAAA== | 11 | 24 | 11 | 24 | 1 | 1 | 151.100006 | 1.1964 | 35.25 | 0.704041 | 2 | 1 | 3 | 0.333333 | 8 | 0.255846 | 222.557648 | 0.000818 | 105.663406 | 0.003336 | 1.515595 | 2-(3-methoxyphenyl)ethanamine;EINECS 218-017-9;NSC 124706;Phenethylamine, m-methoxy-;m-Methoxyphenethylamine;m-Methoxyphenylethylamine;InChI=1/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H;270229_ALDRICH;3-Methoxy-.beta.-phenethylamine;3-Methoxyphenethylamine;Benzeneethanamine, 3-methoxy-;NSC124706;WLN: Z2R CO1;65164_FLUKA;2-(3-Methoxyphenyl)ethylamine;3-Methoxy-4-hydroxyphenylethylamine;3-Methoxy-beta-phenethylamine;3-Methoxyphenylethylamine;4-13-00-01781 (Beilstein Handbook Reference);BRN 0775202;Benzeneethanamine, 3-methoxy- (9CI) | 2-(3-methoxyphenyl)ethanamine | NIST_Full | 0train
|
||||
InChI=1S/C6H9N3O/c7-6-2-8-9-4(6)1-3-5(6)10-3/h3,5,8H,1-2,7H2 | GPUANFJYOQRYQV-UHFFFAOYSA-N | [N][C][C][N][N][=C][Ring1][Branch1][C][C][O][C][Ring1][=Branch2][Ring1][Ring1] | NC12CNN=C1CC1OC21 | C1C2=NNCC2C2OC12 | C6H9N3O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABEIAAAAAAAAgAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAEIAAAAAAAAQAIAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAEAAAAABAAAAQAAAgAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAACAA== | 10 | 19 | 12 | 21 | 3 | 0 | 139.070007 | -1.1858 | 62.939999 | 0.414882 | 4 | 2 | 0 | 0.833333 | 8 | 0.0137 | 227.032822 | 0.000749 | 164.918533 | 0.002907 | 5.549532 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C14H21NO2/c1-3-8-14-9-7-10(2)5-4-6-11(12(14)16)13(17)15-14/h1,10-12,16H,4-9H2,2H3,(H,15,17) | SDDNEJBCIBAALD-UHFFFAOYSA-N | [C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][Ring2][C][C][#C][Branch1][Branch1][C][C][Ring1][=N][N][C][Ring1][O][=O] | CC1CCCC2C(O)C(CC#C)(CC1)NC2=O | O=C1NC2CCCCCCC1C2 | C14H21NO2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAACAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAABAAIBAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAQAAAACGQAAAAAAGAAAAAAAAgQBAAAkgAAAAAAAAQAACAQAAQAAAAAAAAAAAAAAAIAgAAAACAAIAAAAAAAABAAAAAAAAAAgAAAIAAAAIAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 38 | 18 | 39 | 2 | 0 | 235.160004 | 1.4556 | 49.330002 | 0.675928 | 2 | 2 | 1 | 0.785714 | 9 | 1.275226 | 357.723938 | 0.001157 | 186.57193 | 0.006651 | 5.563017 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C13H25N3O/c1-4-13(11(16)7-17)9(2)12(3,8-15)5-10(13)6-14/h9-11,17H,4-7,14,16H2,1-3H3 | SYRCJRFJWJBQTA-UHFFFAOYSA-N | [C][C][C][Branch1][#Branch1][C][Branch1][C][N][C][O][C][Branch1][C][C][C][Branch1][C][C][Branch1][#Branch1][C][C][Ring1][O][C][N][C][#N] | CCC1(C(N)CO)C(C)C(C)(CC1CN)C#N | C1CCCC1 | C13H25N3O | AgAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAkAAAAICAAAAAAAAAAABAAAAIAAAAAAAEAAAAAAAAAgAAAAQAAAhAAAAAAAAgAAAAAAAABEAIAAAAAAAAAAAAAQgAAAAEAAAAAAAAAgQAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAACAAAAAAgAIAAAABAAAAAAAAAQAAAAAAAAAAAAACAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 42 | 17 | 42 | 1 | 0 | 239.199997 | 0.84698 | 96.059998 | 0.677246 | 4 | 3 | 4 | 0.923077 | 8 | 0.602704 | 314.276672 | 0.001035 | 155.29097 | 0.006385 | 5.196415 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H12N2O2/c1-4(10)5(3-9)2-6(7)8/h5,9H,2-3H2,1H3,(H3,7,8) | FJIYPLRFGWFKBU-UHFFFAOYSA-N | [C][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][C][Branch1][C][N][=N] | CC(=O)C(CO)CC(N)=N | C6H12N2O2 | AgAAAAAAAAAAAAEAAAAAAAAQAAAAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAAAAAAAAAgAAAAAACAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAQAAAAAAAAAIAQAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAACAIAAAAAAgAAQAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 144.089996 | -0.49003 | 87.169998 | 0.36726 | 3 | 3 | 4 | 0.666667 | 7 | 0.005051 | 144.683243 | 0.000704 | 94.382446 | 0.002573 | 3.506329 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H10O3/c8-5-2-1-3-7(5,9)6-4-10-6/h1-2,5-6,8-9H,3-4H2 | JYRJCOUKAQRJGZ-UHFFFAOYSA-N | [O][C][C][=C][C][C][Ring1][Branch1][Branch1][C][O][C][C][O][Ring1][Ring1] | OC1C=CCC1(O)C1CO1 | C1=CCC(C2CO2)C1 | C7H10O3 | AAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAgAAAAAAAAAAAAIAAAAAAAAAAEAAAAAAAQAAAQAAAAAAAAAAIQAAAAAAAAAAAAAAAAEAEAAAAAAAAAAAAAAAAgAAAAAEAQACAAAAAAAAQAABgAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAIBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 11 | 21 | 2 | 0 | 142.059998 | -0.5629 | 52.990002 | 0.38082 | 3 | 2 | 1 | 0.714286 | 6 | 0.010643 | 173.690033 | 0.000687 | 124.039101 | 0.002686 | 4.718071 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H3NO3/c1-3-4(8)5-6(10-3)7-2-9-5/h2H,1H2 | DRTKFHUUUJZIMO-UHFFFAOYSA-N | [C][=C][O][C][=C][Branch1][=Branch1][O][C][=N][Ring1][Branch1][C][Ring1][Branch2][=O] | C=C1OC2=C(OC=N2)C1=O | C=C1Oc2ncoc2C1=O | C6H3NO3 | AAgAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACBAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAABAABAAAAACAAAAADAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAQAAAAIAAAAAgAgAAAAAAAAAAAAAAAAAAAAABAAAA== | 10 | 13 | 11 | 14 | 2 | 1 | 137.009995 | 0.7634 | 52.330002 | 0.495188 | 4 | 0 | 0 | 0 | 7 | 0.008506 | 312.54776 | 0.000681 | 167.307266 | 0.002821 | 3.935502 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C14H29NO2/c1-9-6-10(2)11(3)14(15)12(8-16)4-5-13(17)7-9/h9-14,16-17H,4-8,15H2,1-3H3 | SAMNBFWFLPNHSM-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][N][C][Branch1][Ring1][C][O][C][C][C][Branch1][C][O][C][Ring1][S] | CC1CC(C)C(C)C(N)C(CO)CCC(O)C1 | C1CCCCCCCCC1 | C14H29NO2 | AAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAQAQAAACAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIQAAAEAAAAAAAAAgAAAAEAAAAAAAAAAAAAAAAgAAAAEAgAAAAAAAAAQAgAQAAAIAAAAAAAAAAAAAAIAAgAQACAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAgAACAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 46 | 17 | 46 | 1 | 0 | 243.220001 | 1.7654 | 66.480003 | 0.657285 | 3 | 3 | 1 | 1 | 8 | 0.400983 | 220.267746 | 0.001005 | 143.022812 | 0.00655 | 4.670788 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C10H18N4O2/c1-14-7-3-2-6(7)8(13-16)10(14,4-5-15)9(11)12/h6-7,15-16H,2-5H2,1H3,(H3,11,12) | JNAXQDGTTSIYNW-UHFFFAOYSA-N | [C][N][C][C][C][C][Ring1][Ring2][C][=Branch1][Ring1][=N][O][C][Ring1][=Branch2][Branch1][Ring2][C][C][O][C][Branch1][C][N][=N] | CN1C2CCC2C(=NO)C1(CCO)C(N)=N | N=C1CNC2CCC12 | C10H18N4O2 | BAAAAAAAACAAAAEAAAAAAAAQAAIAQCAAAAAAQAAAAAAAAAAABAAAAAAAgAAAAAAAAAAAAAAAAACAAAACAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAIAAAAAAAAAAACIAAAAAAAAAAAAAAAACCAECAAAgAAAAAAAAAAAgAAAAAGgAAAAAAAQAAAAACAAAIAAAAAAAEAAABAABAAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 16 | 34 | 17 | 35 | 2 | 0 | 226.139999 | -0.40223 | 105.93 | 0.227192 | 5 | 4 | 3 | 0.8 | 10 | 0.135767 | 343.710724 | 0.001115 | 206.774918 | 0.005959 | 4.885732 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C14H19N3/c1-5-11-10-7-6-9-8-14(4,15)13(2,3)17(16-11)12(9)10/h1,9H,6-8,15H2,2-4H3 | QZWXSQIDGRCAAI-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][C][C][C][C][=C][Ring1][Branch1][N][Branch1][#Branch1][N][=C][Ring1][Branch1][C][#C][C][Ring1][=C][Branch1][C][C][C] | CC1(N)CC2CCC3=C2N(N=C3C#C)C1(C)C | c1nn2c3c1CCC3CCC2 | C14H19N3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgCEAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAAAAAAAAAhEAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAACECAAAAAIEAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAAAgAIAAAAABAABAAAAAAAAAAAAIAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAAAAACAAAAAAAAAAAEAEAAAAAAAAAAAgAABgAAAAAAAEAAAACAA== | 17 | 36 | 19 | 38 | 3 | 1 | 229.160004 | 1.7504 | 43.84 | 0.688765 | 3 | 1 | 0 | 0.642857 | 11 | 3.803478 | 528.397583 | 0.001092 | 201.712769 | 0.006557 | 4.784987 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C10H9BrN4OS/c1-6(14-7(5-13)2-3-12)9-4-8(11)10(16)17-15-9/h4,6-7,14H,2H2,1H3 | MTILOKXINJSAEX-UHFFFAOYSA-N | [C][C][Branch1][#Branch2][N][C][Branch1][Ring2][C][C][#N][C][#N][C][=N][S][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2] | CC(NC(CC#N)C#N)C1=NSC(=O)C(Br)=C1 | O=c1cccns1 | C10H9BrN4OS | AgQAAAAAAAAAAAEAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAIAEAABACAAAAAAAAEACAABAAAAAAAAAAAAAAgEAQAAAACAAAAAQAAAAIAAAAABAAADAAAAAAAAAEAAAAAAABAAAAAAAACAAAAAAgAAAAAAAAAAAAAAEAIAAAAAAAAEAAAAgAAAAIAQAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAABAAAAAAAAAAAAAAAAAAAAA== | 17 | 26 | 17 | 26 | 1 | 1 | 311.970001 | 1.72226 | 89.57 | 0.913923 | 6 | 1 | 4 | 0.4 | 13 | 0.014176 | 530.333069 | 0.000905 | 238.718307 | 0.006835 | 4.59411 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H5.Ni/c1-2-4-5-3-1;/h1-5H;/q-1; | TWKFYCJMKMVFCV-UHFFFAOYSA-N | [Ni].[C][C][=C][CH1-1][C][=Ring1][Branch1] | [Ni].c1cc[cH-]c1 | c1cc[cH-]c1 | C5H5Ni- | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 6 | 11 | 5 | 10 | 1 | 1 | 122.980003 | 1.403 | 0 | 0.361714 | 0 | 0 | 0 | 0 | 3 | 0.004561 | 60.415314 | 0.000655 | 8.962406 | 0.001085 | 4.452492 | 61332-95-4 | cyclopenta-1,3-diene; nickel;61332-95-4;Cyclopentadienylnickel | cyclopenta-1,3-diene; nickel | NIST_Full | 0train
|
|||
InChI=1S/C10H13N3O3S/c1-6-8(17-10(16)13-6)4-2-3-7(14)9(15)12-5-11/h5H,2-4H2,1H3,(H,13,16)(H2,11,12,15) | ZUCFYKCDPRVEIV-UHFFFAOYSA-N | [C][C][=C][Branch1][#C][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][S][C][=Branch1][C][=O][N][Ring1][S] | CC1=C(CCCC(=O)C(=O)NC=N)SC(=O)N1 | O=c1[nH]ccs1 | C10H13N3O3S | AAAAAAAAAAAAAAEAAAEAAAAAgAAEAAEAAgAAAAAgAAAAAAAACAAABAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAACABQAAAIAAAAAAQAAEAAAIAAAAAAAAAAAAACAIAAAAAAAAAAAAAEAAAAAAAAAAAAAgAAAAAAAAQAAAAAAQAAAAAAAQQAAAAIAAAAAAAAAAAAAAAAAAAAAJAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAACEACACAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAA== | 17 | 30 | 17 | 30 | 1 | 1 | 255.070007 | 0.35989 | 102.879997 | 0.388205 | 5 | 3 | 6 | 0.4 | 14 | 0.010639 | 442.004578 | 0.001067 | 243.068909 | 0.00736 | 3.558911 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C12H11IN2OS/c1-15-5-4-12(6-15)7-2-3-8(13)10-9(7)11(16-12)14-17-10/h2-3H,4-6H2,1H3 | VPHKUNCHPOANBS-UHFFFAOYSA-N | [C][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][=N][S][C][=C][Ring1][Branch1][C][Ring1][=Branch2][=C][C][=C][Ring1][=Branch1][I] | CN1CCC2(C1)OC1=NSC3=C1C2=CC=C3I | c1cc2c3c(nsc3c1)OC21CCNC1 | C12H11IN2OS | AAAAAAAAAAAIABAAAAAABAgAAAAAAAAAAIAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAQAAQAAAAAAQAAABAAAAAAAACEACAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAkCAAAgAEAAAAAAAAAAAAAAAEkgAAAAAAABAAAACAAQAAAAAAAAAAAAAAAAAAAQAgAAAAAAAAQAAABAAAAAAAAAAACAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAABAAAAAAAAAAAAAAAAAAhAAAgAAAAAAAAAAAAAAABABAAAAAAAAAA== | 17 | 28 | 20 | 31 | 4 | 2 | 357.959991 | 2.8241 | 25.360001 | 0.677617 | 4 | 0 | 0 | 0.416667 | 15 | 0.710827 | 626.238281 | 0.001199 | 247.931992 | 0.007425 | 4.654439 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C9H17N/c1-3-8-4-5-9(6-10)7(8)2/h4-5,7-9H,3,6,10H2,1-2H3 | FLYFIOGESPDMCB-UHFFFAOYSA-N | [C][C][C][C][=C][C][Branch1][Ring1][C][N][C][Ring1][#Branch1][C] | CCC1C=CC(CN)C1C | C1=CCCC1 | C9H17N | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAABAAAAAAgAAAAAAgAAAAAAgAACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAACAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAiAAAAAAAEAAAgAAAAAAAAAAAAAAAA== | 10 | 27 | 10 | 27 | 1 | 0 | 139.139999 | 1.7934 | 26.02 | 0.579876 | 1 | 1 | 2 | 0.777778 | 5 | 0.693285 | 114.689957 | 0.000792 | 69.663406 | 0.002704 | 4.339219 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C10H12BrN3O3/c1-5(16)10-13-6(4-15)8(17-10)9-12-3-2-7(11)14-9/h2-3,5-6,8,15-16H,4H2,1H3 | YVMKOIREEJDMLG-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][=N][C][Branch1][Ring1][C][O][C][Branch1][Ring2][O][Ring1][#Branch1][C][=N][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1] | CC(O)C1=NC(CO)C(O1)C1=NC=CC(Br)=N1 | C1=NCC(c2ncccn2)O1 | C10H12BrN3O3 | AgAAAAAAAAAAAAEAAAQIAAAAAAAAAAAAAAAAQAgAAIABAAAIAAAAAAAAAEQAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABAAAAAAAAAAAEAAAAAAAAAAAEAQAAAAAAIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACBAAAgAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAABAAAAAABAAAEAAAAAAAAAAAAAAAAACAAAAAAAAAAAAIAAAAAABAAAAAAAAQAAAAAAAAgAIEAgBAAAAAAAAAAAAAAAAAAAAAQAAAAA== | 17 | 29 | 18 | 30 | 2 | 1 | 301.01001 | 0.4506 | 87.830002 | 0.791611 | 6 | 2 | 3 | 0.5 | 10 | 0.113317 | 438.559235 | 0.001109 | 268.536499 | 0.006735 | 4.598203 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H15NO2/c1-2-10-6-4-7(8)3-5-9/h4,6-7,9H,2-3,5,8H2,1H3 | QQMQCIRTXFENDU-UHFFFAOYSA-N | [C][C][O][C][=C][C][Branch1][C][N][C][C][O] | CCOC=CC(N)CCO | C7H15NO2 | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAABAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAAAAIAAAAAAAAAACAAAAAAAAADAAAAAAAAIAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAACAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAA== | 10 | 25 | 9 | 24 | 0 | 0 | 145.110001 | 0.2463 | 55.48 | 0.544988 | 3 | 2 | 5 | 0.714286 | 7 | 0.004871 | 93.606895 | 0.000626 | 99.17318 | 0.002695 | 3.805054 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C6H12N2O2/c7-3-4-8(10)6(9)5-1-2-5/h5,10H,1-4,7H2 | DWSYAQCVDPWKCH-UHFFFAOYSA-N | [N][C][C][N][Branch1][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | NCCN(O)C(=O)C1CC1 | C1CC1 | C6H12N2O2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAQCAAQAAEEAAAAAAEAgAAAAAAgAAAAAAAAAAAAAAAAAAAgAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAEEAAAAAAIAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 144.089996 | -0.4271 | 66.559998 | 0.417076 | 3 | 2 | 3 | 0.833333 | 8 | 0.00519 | 133.709503 | 0.000652 | 125.315643 | 0.002475 | 2.903827 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H10O3/c1-3-7(8)5-10-6-9-4-2/h3-4H,1-2,5-6H2 | NHUPUAOSRCDYHP-UHFFFAOYSA-N | [C][=C][O][C][O][C][C][=Branch1][C][=O][C][=C] | C=COCOCC(=O)C=C | C7H10O3 | AAAAAAAAIAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAACAAAAAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAIABAEAAAAARAAAAAAAA== | 10 | 20 | 9 | 19 | 0 | 0 | 142.059998 | 0.8757 | 35.529999 | 0.238804 | 3 | 0 | 6 | 0.285714 | 7 | 0.431785 | 128.812912 | 0.000762 | 111.359398 | 0.002814 | 3.541716 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H9NO2/c1-2-5-3-6(9)7(4-8)10-5/h2-3,9H,1,4,8H2 | ZCTWYUSVBZDEBT-UHFFFAOYSA-N | [N][C][C][=C][Branch1][C][O][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C] | NCC1=C(O)C=C(O1)C=C | c1ccoc1 | C7H9NO2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAABAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAggAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAAAAAAAAAAAAAQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACUAAAAACAAAgAAAAAAAAAAAAAQAAAAAAAEAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAACAA== | 10 | 19 | 10 | 19 | 1 | 1 | 139.059998 | 1.0869 | 59.389999 | 0.644255 | 3 | 2 | 2 | 0.142857 | 6 | 0.468995 | 239.754181 | 0.000819 | 111.153633 | 0.002756 | 3.6579 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H11NO2/c1-5(2)7-6(3)10-8-4-9-7/h4,6-7H,1H2,2-3H3 | GGOALVWPWXJVMY-UHFFFAOYSA-N | [C][C][O][N][=C][O][C][Ring1][=Branch1][C][Branch1][C][C][=C] | CC1ON=COC1C(C)=C | C1=NOCCO1 | C7H11NO2 | AAAAAAgAAAAAAAACAAAAAAAAAgAAAAAACAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAABAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAEoAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAggIAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 141.080002 | 1.3097 | 30.82 | 0.515311 | 3 | 0 | 1 | 0.571429 | 8 | 0.004929 | 164.989044 | 0.000684 | 138.820297 | 0.002691 | 5.038924 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,7-8H2,1H3 | IBVAXEZWXJUASA-UHFFFAOYSA-N | [C][C][C][=C][C][#C][C][C][C][=O] | CCC=CC#CCCC=O | C9H12O | AAAAAAAAAAAAAAEAAABAAAAAgAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAACAAAAAAAAACIAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAQAABAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAgACAAAAAAAAQBAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 136.089996 | 1.9351 | 17.07 | 0.328968 | 1 | 0 | 3 | 0.444444 | 7 | 0.004679 | 157.302414 | 0.000604 | 71.849625 | 0.002715 | 3.543923 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C6H13N3O/c1-6(4-9-10)3-8-5-7-2/h4-6,10H,3H2,1-2H3,(H,7,8) | YJAUSIRJNSNPPM-UHFFFAOYSA-N | [C][N][=C][N][C][C][Branch1][C][C][C][=N][O] | CN=CNCC(C)C=NO | C6H13N3O | AgAAAAAAAAAAAAEAAABAgAAAAAAAAAAAAAAAAgAAAAAAAAAIAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABAAAAIIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAgEAAAAAAAAAABAAQQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 9 | 22 | 0 | 0 | 143.110001 | 0.3302 | 56.98 | 0.257727 | 3 | 2 | 4 | 0.666667 | 8 | 0.374371 | 122.161339 | 0.000848 | 114.961128 | 0.002764 | 4.863644 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H9NO2/c1-3-5-7(10)6(8-5)4(2)9/h3,5-6,8H,1H2,2H3 | HRAKPIRCLNWISS-UHFFFAOYSA-N | [C][C][=Branch1][C][=O][C][N][C][Branch1][Ring1][C][=C][C][Ring1][=Branch1][=O] | CC(=O)C1NC(C=C)C1=O | O=C1CNC1 | C7H9NO2 | ACAAABAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAABAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAgAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAEAAAAAACAAAAAAAAAAEAAAAAAAAAAAAAoAAAAAAgAAAAAAAAQAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 10 | 19 | 1 | 0 | 139.059998 | -0.3291 | 46.169998 | 0.420673 | 3 | 1 | 2 | 0.428571 | 6 | 0.007418 | 197.782791 | 0.00068 | 130.817032 | 0.002692 | 4.623841 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H12N2/c1-8-4-2-6-10(8)7-3-5-9/h2,4,8H,3,6-7H2,1H3 | YFWCNVBRATUVRV-UHFFFAOYSA-N | [C][C][C][=C][C][N][Ring1][Branch1][C][C][C][#N] | CC1C=CCN1CCC#N | C1=CCNC1 | C8H12N2 | AAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAABEAAAAAAAAAAAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAgAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAIAAAgAACAIAAAAAAQACAAAAAAAAAAAAAAAAAAAAAAAAACAAACAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAQAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 136.100006 | 1.16038 | 27.030001 | 0.532519 | 2 | 0 | 2 | 0.625 | 7 | 0.457046 | 166.586624 | 0.000813 | 115.104752 | 0.002762 | 3.782271 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H9NO3S/c7-5-10(8,9)4-6-2-1-3-6/h5H,1-4H2 | ITCNXPKZYSDHKB-UHFFFAOYSA-N | [O][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][N][C][C][C][Ring1][Ring2] | O=CS(=O)(=O)CN1CCC1 | C1CNC1 | C5H9NO3S | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAQAAAQAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAQAAAAEAAABABAAAAAAAAAAAAAAAAAAAABAAAAAAAAgAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAgAAAEAAAAAAAAAAAAAAAAA== | 10 | 19 | 10 | 19 | 1 | 0 | 163.029999 | -0.7454 | 54.450001 | 0.513845 | 4 | 0 | 3 | 0.8 | 7 | 0.00508 | 217.047562 | 0.000632 | 131.006516 | 0.002384 | 3.341711 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H15N/c1-3-8(10)9(4-2)6-5-7-9/h2,8H,3,5-7,10H2,1H3 | ZSBQFBQILKDDSN-UHFFFAOYSA-N | [C][C][C][Branch1][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][#C] | CCC(N)C1(CCC1)C#C | C1CCC1 | C9H15N | AgAAAAAAAAAAAAEAQAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAABAAAAAAAAIAAAAAAAAEEAAAAAAAAAAAAAAAAAAAgCEAAAAAAAEAAAAAAAAAQAAAAEgAAAAAAAAAAAAAAAAQIAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAA== | 10 | 25 | 10 | 25 | 1 | 0 | 137.119995 | 1.5272 | 26.02 | 0.573753 | 1 | 1 | 2 | 0.777778 | 5 | 0.010972 | 150.601425 | 0.000672 | 62.738594 | 0.002451 | 4.042022 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H27N5/c1-10(15)5-6(13)4-7-11(2,16)8(10)9(14)12(7,3)17/h6-9H,4-5,13-17H2,1-3H3 | PAEWOLCGCUVOGL-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][Branch1][C][N][C][C][Branch1][C][C][Branch1][C][N][C][Ring1][=Branch2][C][C][Branch1][C][N][C][C][Ring1][#Branch2][Branch1][C][C][N] | CC1(N)C(N)C2C(C)(N)C1CC(N)CC2(C)N | C1CCC2CCC(C1)C2 | C12H27N5 | AAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAgAAAAAAAACAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAEAAgAAAAgEiAAAAAIAAAAAAAAAAAIAAAAAAIAAAAAAAAABgAQAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAACAA== | 17 | 44 | 18 | 45 | 2 | 0 | 241.229996 | -1.167 | 130.100006 | 0.364779 | 5 | 5 | 0 | 1 | 6 | 2.047929 | 322.857666 | 0.001101 | 193.748611 | 0.006392 | 6.132033 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H8O3/c8-4-7-1-2-10-6(9)5(7)3-7/h4-5H,1-3H2 | LDXFDFOAXMBKHL-UHFFFAOYSA-N | [O][=C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][Ring1][Branch2] | O=CC12CC1C(=O)OCC2 | O=C1OCCC2CC12 | C7H8O3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAACAAAAAAAAAAAAAAQAAAAAAAAAABAEAggBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAIEAAAAAAAAAQAAkAAAAAEAIAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAA== | 10 | 18 | 11 | 19 | 2 | 0 | 140.050003 | 0.1385 | 43.369999 | 0.384045 | 3 | 0 | 1 | 0.714286 | 7 | 0.016317 | 199.027893 | 0.000664 | 117.774437 | 0.002792 | 4.401261 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H11NO2/c1-5-3-8-10-6(2)7(5)4-9/h3,6,9H,4H2,1-2H3 | OJLOSOINEMILPH-UHFFFAOYSA-N | [C][C][O][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][O] | CC1ON=CC(C)=C1CO | C1=CCON=C1 | C7H11NO2 | AAAABAgAAAAAAAEAAAAAAAAAFAAAAAAAAAAgQAAIAAAAAAAAAAAABEAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAQAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAIABAAAAACAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 141.080002 | 0.6997 | 41.82 | 0.583654 | 3 | 1 | 1 | 0.571429 | 8 | 0.005145 | 184.045135 | 0.000647 | 125.970665 | 0.002672 | 4.501157 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H8O3/c1-6-3-9-4(6)2-8-5(6)7/h4H,2-3H2,1H3 | YAQTWVCLRLPGGO-UHFFFAOYSA-N | [C][C][C][O][C][Ring1][Ring2][C][O][C][Ring1][#Branch1][=O] | CC12COC1COC2=O | O=C1OCC2OCC12 | C6H8O3 | AAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAQAAAAAAAAAAAAAAAQAAAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAgAAAAAAAAAAAAAAAAQAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAABgAAAAACAAAAAAAAAAAAAAAAAABAA== | 9 | 17 | 10 | 18 | 2 | 0 | 128.050003 | -0.0517 | 35.529999 | 0.428876 | 3 | 0 | 0 | 0.833333 | 6 | 0.011269 | 165.685913 | 0.000741 | 123.359398 | 0.002368 | 4.165518 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/Au | PCHJSUWPFVWCPO-UHFFFAOYSA-N | [Au] | [Au] | Au | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 1 | 1 | 0 | 0 | 0 | 0 | 196.970001 | -0.0025 | 0 | 0.47912 | 0 | 0 | 0 | 0 | -1 | 0.244617 | 0 | 0.000278 | 0 | 0.000438 | 7.438077 | 15456-07-2;33019-35-1;7440-57-5;59597-42-1 | GOLD;15456-07-2;33019-35-1;7440-57-5;59597-42-1;636347_ALDRICH;310980_ALDRICH;aurum;326534_ALDRICH;265829_ALDRICH;08228_FLUKA;Gold standard for ICP;255734_ALDRICH;CHEBI:30030;207160_ALDRICH;Gold atomic absorption standard solution;G1527_SIGMA;G1402_SIGMA;326593_ALDRICH;373184_ALDRICH;Gold coated glass cover slip;326542_ALDRICH;G1652_SIGMA;349313_ALDRICH;326585_ALDRICH;Gold colloid;Aun;265772_ALDRICH;02681_FLUKA;Gold atomic spectroscopy standard concentrate 1.00 g Au;Gold(III) chloride solution;349305_ALDRICH;auride;643254_ALDRICH;265780_ALDRICH;Au(0);265799_ALDRICH;CHEBI:30050;gold(0);268461_ALDRICH;349291_ALDRICH;289779_ALDRICH;326518_ALDRICH;643270_ALDRICH;Gold coated mica;50755_FLUKA;Gold solution;auride(1-);349240_ALDRICH;326496_ALDRICH;265837_ALDRICH;50766_FLUKA;Gold standard for AAS;349259_ALDRICH;349267_ALDRICH;373168_ALDRICH;Au2;Gold, ion(2 );373176_ALDRICH;Au(-);265802_ALDRICH;349275_ALDRICH;349283_ALDRICH;AU;CHEBI:29287;79Au;Burnish gold;C.I. 77480;C.I. Pigment Metal 3;CI 77480;CI Pigment metal 3;Colloidal gold;EINECS 231-165-9;GOLD;Gold flake;Gold leaf;Gold powder;Gold, colloidal;Gold, elemental;Gold-197;HSDB 2125;Magnesium gold purple;Pigment metal 3;Shell Gold;326526_ALDRICH;265810_ALDRICH;AU3 | GOLD | NIST_Full | 0train
|
||||
InChI=1S/C6H8OS/c1-4-3-6(7)8-5(4)2/h3,7H,1-2H3 | UXIRIXHYUJMTKZ-UHFFFAOYSA-N | [C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][S][Ring1][#Branch1] | CC1=C(C)C=C(O)S1 | c1ccsc1 | C6H8OS | AAAAAIAACAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAACAAAAACAAEAAAAAAAAAAAAAAAACAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 8 | 16 | 8 | 16 | 1 | 1 | 128.029999 | 2.07054 | 20.23 | 0.566756 | 2 | 1 | 0 | 0.333333 | 5 | 0.005137 | 170.908646 | 0.000614 | 88.339851 | 0.001983 | 2.953785 | 4,5-dimethylthiophen-2-ol;4,5-dimethyl-2-thiophenol | 4,5-dimethylthiophen-2-ol | GDB10_2.2M_Full | 0train
|
||||
InChI=1S/C7H8N2S/c1-9-3-2-6-7(9)5(8)4-10-6/h2-4H,8H2,1H3 | FRGOSEHFIMDTRM-UHFFFAOYSA-N | [C][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][C][N][=C][S][Ring1][=Branch1] | CN1C=CC2=C1C(N)=CS2 | c1cc2sccc2[nH]1 | C7H8N2S | AAAAAAAAAAAAQAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAACAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAABAAACAAAAAAAAAAAAAAAAgAAAAAgAAAIAgAAAAAAACAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAQACAAAAAAAAAAAAAAAAgAAQAAAAAAIAAAIAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 18 | 11 | 19 | 2 | 2 | 152.039993 | 1.822 | 30.950001 | 0.613012 | 3 | 1 | 0 | 0.142857 | 7 | 0.008122 | 326.945465 | 0.000816 | 134.954376 | 0.002824 | 3.13381 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C4H6O/c1-2-3-4-5/h2-3,5H,1H3 | WJXRVSCQEDPIIN-UHFFFAOYSA-N | [C][CH1+1][C][=C-1][O] | C[CH+]C=[C-]O | C4H6O | EAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACAAAAAAAIAAAAAAAAAAAAAAAAAAABAAAAEAAAAAAAAAABAAAAAAAAAAIAAAAAAAIAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 5 | 11 | 4 | 10 | 0 | 0 | 70.040001 | 1.08548 | 20.23 | 0.36135 | 1 | 1 | 1 | 0.25 | 3 | 0.003243 | 30.62919 | 0.000547 | 34.679699 | 0.001157 | 7.476631 | RAD-6 | 0train
|
|||||||
InChI=1S/C7H12N2O/c10-4-7-6-3-8(7)1-5-2-9(5)6/h5-7,10H,1-4H2 | ANXIGFGFSITKAW-UHFFFAOYSA-N | [O][C][C][C][C][N][Ring1][Ring2][C][C][C][N][Ring1][#Branch1][Ring1][Ring1] | OCC1C2CN1CC1CN21 | C1C2CN1CC1CN21 | C7H12N2O | IAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEIAAAAAAQAAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAoAAAAAAAAQAAAAAAAAAAAAQACAQAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 12 | 24 | 4 | 0 | 140.089996 | -1.2707 | 26.48 | 0.459944 | 3 | 1 | 1 | 1 | 6 | 0.044932 | 172.989044 | 0.000822 | 164.58194 | 0.002967 | 5.434321 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H9N3O/c1-4-2-5(9-10)3-6(4)8-7/h10H,1-3,7H2 | KDEPVZGOQZFLQU-UHFFFAOYSA-N | [N][N][=C][C][C][Branch1][=Branch1][C][C][Ring1][Branch1][=C][=N][O] | NN=C1CC(CC1=C)=NO | C=C1CC(=N)CC1=N | C6H9N3O | AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAgEAAAAAAAEAAAAAQAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAACAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAIAAAAAEIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAA== | 10 | 19 | 10 | 19 | 1 | 0 | 139.070007 | 0.4813 | 70.970001 | 0.290895 | 4 | 2 | 0 | 0.333333 | 7 | 0.006705 | 217.032822 | 0.000658 | 121.56076 | 0.002683 | 4.366003 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) | HRPVXLWXLXDGHG-UHFFFAOYSA-N | [C][=C][C][=Branch1][C][=N][O] | C=CC(=N)O | C3H5NO | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAACAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 5 | 10 | 4 | 9 | 0 | 0 | 71.040001 | 0.70767 | 44.080002 | 0.346709 | 1 | 2 | 1 | 0 | ##TITLE=2-Propenamide
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-1539
##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=79-06-1
##$NIST MASS SPEC NO=228445
##MOLFORM=C3 H5 N O
##MW=71
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=12
##LASTX=73
##FIRSTY=40
##MAXX=73
##MINX=12
##MAXY=9999
##MINY=10
##NPOINTS=39
##PEAK TABLE=(XY..XY)
12,40 13,70 14,119 15,159
16,499 17,679 18,40 24,99
25,529 26,2749 27,9379 28,1839
29,239 30,1289 31,20 32,20
36,40 37,80 38,169 39,139
40,199 41,209 42,269 43,2719
44,9999 45,489 46,20 50,80
51,299 52,519 53,619 54,349
55,7269 56,249 57,10 70,409
71,9989 72,489 73,30
##END= | 3 | 0.003475 | 57.913403 | 0.000661 | 57.983707 | 0.001217 | 3.594483 | 79-06-1;9003-05-8 | prop-2-enamide;Acrylamide;79-06-1;9003-05-8;Superfloc 84;Acrylic amide;Akrylamid;Ethylenecarboxamide;NSC7785;Propenamide;WLN: ZV1U1;Superfloc 900;Sursolan P 5;Taloflote;Acrylamide polymers;Acrylamide, polymer;Versicol W 11;NSC116574;A3553_SIGMA;2-Propenamide;Acrylamide;C01659;NSC116575;434930_ALDRICH;A9099_SIGMA;Polyacrylamide solution;4-02-00-01471 (Beilstein Handbook Reference);AI3-04119;Acrylagel;Acrylamide [UN2074] [Poison];Acrylamide solution;Acrylamide solution (50% or less);Acrylic acid amide;Akrylamid [Czech];Amid kyseliny akrylove [Czech];Amresco Acryl-40;BRN 0605349;CCRIS 7;EINECS 201-173-7;HSDB 191;NSC 7785;Optimum;Propeneamide;Propenoic acid amide;RCRA waste no. U007;RCRA waste number U007;UN2074;Vinyl amide;A5934_SIGMA;AIDS-018361;NSC116573;AIDS018361;01696_FLUKA;01697_FLUKA;2-Propeneamide;Acrylamide Monome;Amide propenoic acid;Ethylene Carboxamide;c0149;434949_ALDRICH;01698_FLUKA;A8887_SIGMA;PAA-25;NCGC00090736-02;CHEBI:28619;prop-2-enamide;23701_FLUKA;NCGC00090736-03;NCGC00090736-01;A4058_SIGMA;InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5;ZINC00901075;NSC118185;2-Propenamide, homopolymer;AP 273;Acrylamide homopolymer;Acrylamide polymer;Acrylamide, polymers;Aerofloc 3453;American Cyanamid KPAM;American Cyanamid P-250;Aminogen PA;Bio-Gel P 2;BioGel P-100;Cyanamer P 250;Cyanamer P 35;Cytame 5;Dow ET 597;Dow J 100;ET 597;Flokonit E;Flygtol GB;Gelamide 250;Himoloc OK 507;Himoloc SS 200;J 100;J 100 (polymer);K 4 (acrylic polymer);K-PAM;Magnafloc R 292;Nacolyte 673;P 250;P 250 (polymer);P 300;PAA 1 (homopolymer);PAA 70L;PAA-1;PAARK 123sh;PAM (polymer);PAM-50;POLYACRYLAMIDE;Pamid;Percol 720;Polyacrylamide resin;Polyhall 27;Polyhall 402;Polystolon;Polystoron;Porisutoron;Praestol 2800;Q 41F;Reten 420;Sanpoly A 520;Solvitose 433;Stipix AD;Stokopol D 2624;Sumirez A 17;Sumirez A 27;Sumitex A 1 | prop-2-enamide | NIST_Full | 0train
|
|||
InChI=1S/C9H12O/c10-6-8-5-4-7-2-1-3-9(7)8/h1,3,8,10H,2,4-6H2 | MVIMOVOIEASGGY-UHFFFAOYSA-N | [O][C][C][C][C][C][=C][Ring1][Branch1][C][=C][C][Ring1][Branch1] | OCC1CCC2=C1C=CC2 | C1=CC2=C(C1)CCC2 | C9H12O | AAAAAAAAAAgAAAEAAAAAAAAAAAABAAAAAAAAQABgAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAgAAAAAAAAAAAAAEAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 11 | 23 | 2 | 0 | 136.089996 | 1.6452 | 20.23 | 0.580728 | 1 | 1 | 1 | 0.555556 | 6 | 0.020933 | 200.773804 | 0.000854 | 80.264664 | 0.002761 | 4.020298 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H25N3O2/c1-9-6-17-4-3-10-11(5-13)14-7-12(10,16)8-15(9)2/h9-11,14,16H,3-8,13H2,1-2H3 | WEGKPVVMVDVXSZ-UHFFFAOYSA-N | [C][C][C][O][C][C][C][C][Branch1][Ring1][C][N][N][C][C][Ring1][#Branch1][Branch1][C][O][C][N][Ring1][#C][C] | CC1COCCC2C(CN)NCC2(O)CN1C | C1COCCC2CNCC2CN1 | C12H25N3O2 | AAAAAAAAAAAAAAEAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAIAABAAAQAAACIAIAAAAAAAAAAAARAAAAAAAAEEAAAAAAAAQAEAAAAAAAAAEAIAAAAAAAAAAAAAAgAAAAECAAEAAAAAgAAAAAAgAAAIAEgAAAAAAAAQAAAACBAAIAAAAAAAAAAAAAAAAAAAAACAAIAAAAAABAAAAAAAAAAAAAAAAAEAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAACAABAAAAAAQAAA== | 17 | 42 | 18 | 43 | 2 | 0 | 243.190002 | -0.9952 | 70.75 | 0.551231 | 5 | 3 | 1 | 1 | 10 | 0.660159 | 264.135284 | 0.001074 | 218.65712 | 0.006889 | 5.081716 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H19N3O3/c1-6-13-9(16)4-11(5-15,14-6)7-2-3-8(12)10(7)17/h7-8,10,15,17H,2-5,12H2,1H3,(H,13,14,16) | MJVMJBATAUOWBF-UHFFFAOYSA-N | [C][C][=N][C][Branch1][Ring1][C][O][Branch1][=Branch2][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][C][C][Branch1][C][N][C][Ring1][=Branch1][O] | CC1=NC(CO)(CC(=O)N1)C1CCC(N)C1O | O=C1CC(C2CCCC2)N=CN1 | C11H19N3O3 | AAAAAAAAAAAAAAEAAAAAQAAAAAAIAAAAAAAAQAAAAAAAAAAAAAAABAAAgAAAAAAEAAAAAAAAAAAAAAAAAAAEAIAAAAIAAAQAAAAAAAAAAAAABAAEAAAAAAAAAAAAAAAAAAAAAICAAAAAAAAAAAAAAAAAAEAAEAAAQAAAAAAAAAgAAAAAEgABAAAAAAQAAAAAAAAIAAAAAAAAAAAABAIAgAAAAAAAIAAAAAAAABAAAAAgAAAAAAAAAACAAAAAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAEAAACAAAQAAgAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 36 | 18 | 37 | 2 | 0 | 241.139999 | -1.246 | 107.940002 | 0.484376 | 5 | 4 | 2 | 0.818182 | 10 | 0.372059 | 357.870819 | 0.001134 | 228.843338 | 0.006737 | 4.795443 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C9H18O/c1-9(2)5-3-4-7-10-8-6-9/h3-8H2,1-2H3 | PEYLKQOFZHGCCJ-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch2] | CC1(C)CCCCOCC1 | C1CCCOCCC1 | C9H18O | AAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAEAAAEAAAAAAAAAAAAAQAAAAEgAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAACAAAAAAAAAAAAAEAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 28 | 10 | 28 | 1 | 0 | 142.139999 | 2.6032 | 9.23 | 0.504888 | 1 | 0 | 0 | 1 | 5 | 0.860692 | 86.90139 | 0.000803 | 76.339851 | 0.002583 | 2.318291 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H9NO2/c1-4-5-3-8-10-7(4)2-6(5)9/h3,5-7,9H,1-2H2 | KNJJSFXRZNKCGZ-UHFFFAOYSA-N | [O][C][C][C][O][N][=C][C][Ring1][#Branch1][C][Ring1][=Branch1][=C] | OC1CC2ON=CC1C2=C | C=C1C2C=NOC1CC2 | C7H9NO2 | AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAGAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAEAAAAAAAAAAAQAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAQAAAAAQAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAgAAQAAAAAAAAAAABAAAAAAAAAAIAA== | 10 | 19 | 11 | 20 | 2 | 0 | 139.059998 | 0.308 | 41.82 | 0.490533 | 3 | 1 | 0 | 0.571429 | 7 | 0.629558 | 199.782791 | 0.000834 | 139.235336 | 0.002867 | 5.832562 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H7NO2/c1-2-4-9-7-6(3-1)5-8-10-7/h2-5,7H,1H2 | BSEABOJLOMQELU-UHFFFAOYSA-N | [C][C][=C][O][C][O][N][=C][C][Ring1][Branch1][=C][Ring1][#Branch2] | C1C=COC2ON=CC2=C1 | C1=COC2ON=CC2=CC1 | C7H7NO2 | AAAAAAgAAAAAAAAAAAAAAAAIAAAAAAAAAAAgAAAAAAAAAAAAAAAAEAAAAAACAgAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAEAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAEAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAEAAAAABAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAgAAAAAAAAA== | 10 | 17 | 11 | 18 | 2 | 0 | 137.050003 | 1.1889 | 30.82 | 0.501721 | 3 | 0 | 0 | 0.285714 | 9 | 0.005652 | 217.645996 | 0.000699 | 141.820297 | 0.002833 | 4.889593 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H11N3O/c1-7-10-5-6-3-4-8-9(6)2/h4,6H,1,3,5H2,2H3 | MFMQIEXZLSHAIJ-UHFFFAOYSA-N | [C][N][N][=C][C][C][Ring1][Branch1][C][O][N][=C] | CN1N=CCC1CON=C | C1=NNCC1 | C6H11N3O | CAAAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAAIAAAAAAIACAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAACAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAABgAAAAAAgAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAQAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAgAAAAAAAABAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 141.089996 | 0.3085 | 37.189999 | 0.418692 | 4 | 0 | 3 | 0.666667 | 9 | 0.004281 | 145.92836 | 0.000643 | 147.869644 | 0.002854 | 4.72421 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H13N3/c1-6-4-3-5-9-10(6)7(2)8/h8-9H,1,3-5H2,2H3 | UGGFXWQGPWAHJL-UHFFFAOYSA-N | [C][C][=Branch1][C][=N][N][N][C][C][C][C][Ring1][=Branch1][=C] | CC(=N)N1NCCCC1=C | C=C1CCCNN1 | C7H13N3 | AAAAAAgAAAAAAAQEAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAIQIAAAAgAAAAAAAQQAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAYABAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 139.110001 | 1.09767 | 39.119999 | 0.38939 | 2 | 2 | 0 | 0.571429 | 7 | 0.005651 | 162.234161 | 0.000862 | 120.37291 | 0.002707 | 4.012013 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/Hf.2O | CJNBYAVZURUTKZ-UHFFFAOYSA-N | [Hf].[OH0].[OH0] | [Hf].[O].[O] | HfO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAA== | 3 | 3 | 0 | 0 | 0 | 0 | 211.940002 | -0.2401 | 57 | 0.49575 | 0 | 0 | 0 | 0 | -1 | 0.003408 | 2.754888 | 0.000536 | 0 | 0.000622 | 7.953332 | dioxohafnium;diketohafnium;202118_ALDRICH;51310_FLUKA;NSC158931;203394_ALDRICH;Hafnium oxide;Hafnium(IV) oxide | dioxohafnium | NIST_Full | 0train
|
|||||
InChI=1S/C10H12Br2N4O/c1-4-5-6(9(13)15-3-2-14-4)7(11)8(12)16-10(5)17/h4,14H,2-3H2,1H3,(H2,13,15)(H,16,17) | BNIMGUKPKJFLML-UHFFFAOYSA-N | [C][C][N][C][C][N][C][=Branch1][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][Br][=N][C][Branch1][C][O][=C][Ring1][S][Ring1][=Branch2] | CC1NCCNC(=N)C2=C(Br)C(Br)=NC(O)=C12 | N=C1NCCNCc2cnccc21 | C10H12Br2N4O | AAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAIAQAAAAAAAgCAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAACAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAIAAgAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgACAAAAgIAAAAAAAQAAAAQAAAAAAAAAgAAAAAAAAAAAAQAACAAAAAAAAAAABAAAAAAAAQAAAAEAAAAAAAIAACAAAAAAAAAAAAEAACEAAABAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAgAAEAAAAAAAAAAAAABAAAAAAAAAAAAAAAA== | 17 | 29 | 18 | 30 | 2 | 1 | 361.940002 | 1.89137 | 81.029999 | 0.53046 | 4 | 4 | 0 | 0.4 | 13 | 0.054533 | 477.863983 | 0.00114 | 254.416107 | 0.006887 | 4.388118 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H7NO3/c1-4-8-2-5-3-9-7-6(5)10-4/h3-4H,2H2,1H3 | HKXFPLOIMDZWRY-UHFFFAOYSA-N | [C][C][O][C][C][=C][O][N][=C][Ring1][Branch1][O][Ring1][=Branch2] | CC1OCC2=CON=C2O1 | c1onc2c1COCO2 | C6H7NO3 | AAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACIAAAAAAAEAAAAAAAAAAAAAQAAAAAAAQIQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAABAAAAAAEAAAACAAABAAAAAAABAAEAAAAAAAECAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAACAAAAAAAAAAAAEAAAAAAAAAAA== | 10 | 17 | 11 | 18 | 2 | 1 | 141.039993 | 0.9296 | 44.490002 | 0.538712 | 4 | 0 | 0 | 0.5 | 8 | 0.007139 | 232.651733 | 0.000773 | 146.460892 | 0.002812 | 4.528814 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H6ClN3S/c6-3-1-2-10-4(3)9-5(7)8/h1-2H,(H4,7,8,9) | PWHUSXAKJAIIHB-UHFFFAOYSA-N | [N][C][=Branch1][C][=N][N][C][=C][Branch1][C][Cl][C][=C][S][Ring1][=Branch1] | NC(=N)NC1=C(Cl)C=CS1 | c1ccsc1 | C5H6ClN3S | AEAAAAAARAAAAAAAAAAAAAAQAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAIAAAAAAACAAAAAAAAACAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQAAAAAAAAAAgAAAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAACAAAAAAAAABAQAAAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 16 | 10 | 16 | 1 | 1 | 175 | 1.70687 | 61.900002 | 0.449616 | 2 | 3 | 1 | 0 | 8 | 0.005077 | 244.796036 | 0.000769 | 127.699913 | 0.002763 | 3.01371 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C4H5F3O2S/c1-2-3-10(8,9)4(5,6)7/h2-3H,1H3 | HDIRCSFLBQCZLC-UHFFFAOYSA-N | [C][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] | CC=CS(=O)(=O)C(F)(F)F | C4H5F3O2S | AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABAAAQABAAAAAACAAAAAAAAAAAAAAAAAQEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAA== | 10 | 15 | 9 | 14 | 0 | 0 | 174 | 1.4546 | 34.139999 | 0.602554 | 2 | 0 | 1 | 0.5 | 7 | 0.269184 | 223.377487 | 0.000815 | 109.631088 | 0.002284 | 3.370871 | NIST_Full | 0train
|
|||||||
InChI=1S/C8H10N2/c1-2-7-4-3-5-8(6-7)10-9/h2-4,6H,1,5,9H2 | BEVYRVUMBKHYAS-UHFFFAOYSA-N | [N][N][=C][C][C][=C][C][Branch1][Ring1][C][=C][=C][Ring1][Branch2] | NN=C1CC=CC(C=C)=C1 | N=C1C=CC=CC1 | C8H10N2 | AAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAhgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAACAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAEgAAAAAAAAAAAAAAAAAAAAAAAAABAACAAAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAIAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 134.080002 | 1.3734 | 38.380001 | 0.42665 | 2 | 1 | 1 | 0.125 | 6 | 0.008024 | 221.412094 | 0.00068 | 91.629189 | 0.002778 | 4.280315 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C10H13N3O2S2/c1-2-12-9-13-10(15-6-5-14)16-7-3-4-8(11)17-9/h3-5,7H,2,6,11H2,1H3 | HJCWLCFTKLDCNH-UHFFFAOYSA-N | [C][C][N][=C][S][C][Branch1][C][N][=C][C][=C][S][C][Branch1][Branch1][O][C][C][=O][=N][Ring1][=C] | CCN=C1SC(N)=CC=CSC(OCC=O)=N1 | N=c1ncsccccs1 | C10H13N3O2S2 | AEAAAAAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAgAAAAAAQAAAAAAAAAAAAACEAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAIAAAABAAASADAAAQAIAAAEAAAAAAhAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAASAABAAAAAAhAAAAEAAAAAAAAAAAAIAAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAABAAAAAAAAAAABACAAAAAAAAAAAAAAAAggAAAAAAAAAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAQBAAgAEAEgAAAAAAAAAAAAgAAAAAAAAAAAAAAA== | 17 | 30 | 17 | 30 | 1 | 1 | 271.040009 | 1.4095 | 77.57 | 0.839866 | 7 | 1 | 4 | 0.3 | 12 | 0.013129 | 480.648315 | 0.00104 | 246.985809 | 0.006633 | 4.147868 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H14N2/c1-2-6-4-10-5-7(6)8(10)3-9/h2,7-8H,3-5,9H2,1H3 | DGBZASOYCFZJPW-UHFFFAOYSA-N | [C][C][=C][C][N][C][C][Ring1][Branch1][C][Ring1][Ring2][C][N] | CC=C1CN2CC1C2CN | C=C1CN2CC1C2 | C8H14N2 | AAAAAgAAAAAAAAEAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAACAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAABAAAAAAAAIBAAAAAAAAAAAAAAAEAAAAAAAgAAAAECAAAAAAAAgAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAQAAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAA== | 10 | 24 | 11 | 25 | 3 | 0 | 138.119995 | 0.2054 | 29.26 | 0.52461 | 2 | 1 | 1 | 0.75 | 7 | 0.01038 | 174.096405 | 0.00075 | 117.519791 | 0.002791 | 5.249545 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H14O/c1-8-5-4-6-9-7-11(2,3)12-10(8)9/h4-6H,7H2,1-3H3 | OWRJMGJBGSBJHE-UHFFFAOYSA-N | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] | Cc1cccc2c1OC(C)(C)C2 | c1ccc2c(c1)CCO2 | C11H14O | AAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAAAgAAAEgAAAAEAAAAAAAAAAAAAAAAAAAAAABAAAAAABARAAAAABAAAAAAAABCAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAEAABAAAAAAAAAAAAAAAAAAAAAQgAAAAAAAAAAAAAAAAAAgAAAAAAAAA== | 12 | 26 | 13 | 27 | 2 | 1 | 162.100006 | 2.70852 | 9.23 | 0.569606 | 1 | 0 | 0 | 0.454545 | 9 | 0.285005 | 312.780182 | 0.001032 | 109.849625 | 0.003841 | 2.219349 | 30590-60-4 | 2,2,7-trimethyl-3H-1-benzofuran;2,2,7-trimethyl-3H-benzofuran;30590-60-4;Benzofuran, 2,3-dihydro-2,2,7-trimethyl-;Benzofuran, 2,3-dihydro-2,2,7-trimethyl-,;ZINC04289163 | 2,2,7-trimethyl-3H-1-benzofuran | NIST_Full | 0train
|
|||
InChI=1S/C6H9NO2/c1-3-4-6(2)9-7-5-8/h5-6H,1-2H3,(H,7,8) | UVJGJDDBRWODJY-UHFFFAOYSA-N | [C][C][#C][C][Branch1][C][C][O][N][C][=O] | CC#CC(C)ONC=O | C6H9NO2 | AgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEQAAAIAACAAAAAAIAAAAAAAAABAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAABAAABADAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAQAAAIAAAAAAAAAAAAAQAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 18 | 8 | 17 | 0 | 0 | 127.059998 | 0.0758 | 38.330002 | 0.330914 | 2 | 1 | 3 | 0.5 | 7 | 0.003747 | 142.872192 | 0.000658 | 113.140594 | 0.002333 | 4.658571 | GDB10_2.2M_Full | 0train
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|||||||
InChI=1S/C7H11NO2/c8-7(10)5-2-3-1-4(5)6(3)9/h3-6,9H,1-2H2,(H2,8,10) | SJSODXAHPDHKES-UHFFFAOYSA-N | [N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Ring1][Ring2][O] | NC(=O)C1CC2CC1C2O | C1CC2CC1C2 | C7H11NO2 | AAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAIAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAEIAAAAAAAAAACAAAAAAAAEABAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAIAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAIAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 3 | 0 | 141.080002 | -0.5114 | 63.32 | 0.516208 | 2 | 2 | 1 | 0.857143 | 5 | 0.019946 | 180.444916 | 0.000745 | 118.758141 | 0.002841 | 4.723426 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H14N2/c1-7(2)4-3-5(7)6(8)9/h5H,3-4H2,1-2H3,(H3,8,9) | HDARKJZBPOQQAA-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=N] | CC1(C)CCC1C(N)=N | C1CCC1 | C7H14N2 | AAAAAAAAAAAAAAAAAAAAAQAQAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAQAAAAAAAAAAAgAAAAAEgAAAAAAAQAAAAAAAAQIACAAAAAAAAEAAAAABAAAAAAAIBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 23 | 9 | 23 | 1 | 0 | 126.120003 | 1.35857 | 49.869999 | 0.404225 | 1 | 2 | 1 | 0.857143 | 6 | 0.009983 | 137.851578 | 0.000732 | 64.042603 | 0.002203 | 3.7955 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H18N2/c1-4-5-6-7(9)8(2,3)10/h5-7H,4,9-10H2,1-3H3 | CXQORUILXDVFLK-UHFFFAOYSA-N | [C][C][C][=C][C][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][N] | CCC=CC(N)C(C)(C)N | C8H18N2 | AgAAAQAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAEAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACABAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAAAAAAAIAAAAAAAAgAAAAAAAgAAAAAAAAAAQAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAA== | 10 | 28 | 9 | 27 | 0 | 0 | 142.149994 | 1.0172 | 52.040001 | 0.577892 | 2 | 2 | 3 | 0.75 | 5 | 0.005497 | 110.916222 | 0.000645 | 79.137337 | 0.002357 | 3.958257 | GDB10_2.2M_Full | 0train
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|||||||
InChI=1S/C8H15NO/c1-5-7(10)6-3-8(5,4-6)9-2/h5-7,9-10H,3-4H2,1-2H3 | SZFPPGRSHGPSRA-UHFFFAOYSA-N | [C][N][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][Branch1][C][O][C][Ring1][#Branch1][C] | CNC12CC(C1)C(O)C2C | C1CC2CC1C2 | C8H15NO | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAIAAAAAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAABAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAIAAAAAACAAAAAAAAAAAEAAAAAAAEAAAAAAAACAAAAAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAA== | 10 | 25 | 11 | 26 | 3 | 0 | 141.119995 | 0.3652 | 32.259998 | 0.552544 | 2 | 2 | 1 | 1 | 6 | 0.020594 | 151.336578 | 0.000715 | 93.892227 | 0.002612 | 5.117998 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C13H23N3O/c1-4-16-10(3)13(15)9(2)8-11(16)12(13,17)6-5-7-14/h9-11,17H,4-6,8,15H2,1-3H3 | MTSYQLBAPWTQQP-UHFFFAOYSA-N | [C][C][N][C][Branch1][C][C][C][Branch1][C][N][C][Branch1][C][C][C][C][Ring1][=Branch2][C][Ring1][#Branch1][Branch1][C][O][C][C][C][#N] | CCN1C(C)C2(N)C(C)CC1C2(O)CCC#N | C1CC2CC1CN2 | C13H23N3O | AAAAAAQAAAAAAAEAAAAAAAAAAAAIAAAAAAAAIABAEAAAAAAAQAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABACIAAAIAAAAAgAAAAAAAAAECAAAAAAAAAAAAAAAgAAIAAEgAAgEIAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAQACAAAAAAAAABAAEBAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQCAA== | 17 | 40 | 18 | 41 | 2 | 0 | 237.179993 | 0.85118 | 73.279999 | 0.763001 | 4 | 2 | 3 | 0.923077 | 10 | 1.360779 | 353.063965 | 0.001041 | 210.843338 | 0.006693 | 5.711819 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H8O2/c1-3-6-5-8(9)10-7(6)4-2/h2H,3,5H2,1H3 | JOKBLIDYPWVABS-UHFFFAOYSA-N | [C][C][C][=C][Branch1][=Branch2][O][C][=Branch1][C][=O][C][Ring1][=Branch1][C][#C] | CCC1=C(OC(=O)C1)C#C | O=C1CC=CO1 | C8H8O2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABIAAIAABAEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAACEAAAAAAAEQAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAABAAAAAAAACAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAACAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAA== | 10 | 18 | 10 | 18 | 1 | 0 | 136.050003 | 1.2306 | 26.299999 | 0.400043 | 2 | 0 | 1 | 0.375 | 8 | 0.004622 | 230.13237 | 0.000588 | 107.094734 | 0.002652 | 4.008644 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H10N2O/c10-7-6-5(4-9-6)2-1-3-8-7/h1,3,5-6,9H,2,4H2,(H,8,10) | OCQTWJIPYUESPB-UHFFFAOYSA-N | [O][=C][N][C][=C][C][C][C][N][C][Ring1][=Branch2][Ring1][Ring2] | O=C1NC=CCC2CNC12 | O=C1NC=CCC2CNC12 | C7H10N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAJAAAgAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAgABACAAAAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAABEAgAAAAIAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAgAgAAAAAAAAAAAAAAAEAAAAAAAAAA== | 10 | 20 | 11 | 21 | 2 | 0 | 138.080002 | -0.392 | 41.130001 | 0.478303 | 2 | 2 | 0 | 0.571429 | 9 | 0.005575 | 197.782791 | 0.000726 | 141.859634 | 0.002837 | 4.336432 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C8H13NO/c9-7-2-1-6(5-7)8-3-4-10-8/h5,7-8H,1-4,9H2 | CIRWFQCDUJHLPP-UHFFFAOYSA-N | [N][C][C][C][C][=Branch1][Ring2][=C][Ring1][Branch1][C][C][C][O][Ring1][Ring2] | NC1CCC(=C1)C1CCO1 | C1=C(C2CCO2)CCC1 | C8H13NO | AAAAAAAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAQEAAAEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAIAAAAAAAAJAAAAAAAAAAAAAAAAAAAAEAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAEAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAIAA== | 10 | 23 | 11 | 24 | 2 | 0 | 139.100006 | 0.8228 | 35.25 | 0.545824 | 2 | 1 | 1 | 0.75 | 7 | 0.009435 | 160.640533 | 0.000689 | 111.17318 | 0.002871 | 4.076866 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C10H12/c1-4-8(2)10-7-5-6-9(10)3/h1,5-6,9-10H,2,7H2,3H3 | XNZZPWFFJRWYIT-UHFFFAOYSA-N | [C][C][C][=C][C][C][Ring1][Branch1][C][=Branch1][C][=C][C][#C] | CC1C=CCC1C(=C)C#C | C1=CCCC1 | C10H12 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACEAAAAAAAEAAAAAAAEgAAAAAAgAACAAAAAAAAQAAAAAAAAAAAAACAAAAAAAEAABAACAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAEAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAgAAAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 132.089996 | 2.388 | 0 | 0.379369 | 0 | 0 | 1 | 0.4 | 6 | 0.345673 | 202.56842 | 0.000733 | 70.434586 | 0.002671 | 4.640627 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H9NO2/c9-7-1-3-8-6(7)2-4-10-5(6)7/h2,4-5,8-9H,1,3H2 | KPXHFWZFIMGYMW-UHFFFAOYSA-N | [O][C][C][C][N][C][Ring1][Branch1][C][=C][O][C][Ring1][=Branch2][Ring1][Branch1] | OC12CCNC11C=COC21 | C1=CC23NCCC2C3O1 | C7H9NO2 | AAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAAEAAAQAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAkAAAAAEAAAAAAAAAQAAAAABAQAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAIAABAQAAAAACAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAgAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 12 | 21 | 3 | 0 | 139.059998 | -0.6243 | 41.490002 | 0.469507 | 3 | 2 | 0 | 0.714286 | 7 | 0.018006 | 227.645996 | 0.000757 | 157.817032 | 0.002836 | 5.995749 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C14H24N2/c1-3-6-13-8-4-7-12(2)14(15)11-16-10-5-9-13/h5,9,12-14,16H,4,7-8,10-11,15H2,1-2H3 | ZNSTVQIIOOYFKV-UHFFFAOYSA-N | [C][C][#C][C][C][C][C][C][Branch1][C][C][C][Branch1][C][N][C][N][C][C][=C][Ring1][=N] | CC#CC1CCCC(C)C(N)CNCC=C1 | C1=CCNCCCCCCC1 | C14H24N2 | AAAAAAAAAAAAAAAAAAABAAQAAAEAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAQAEAAAAAAAAQAAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAQAAAEAAAAAAAAAAAAAAAAgQAAAAggAACAAAAAQAAQAAAAAMAAAAAAAAAAAABAAAAAAAADAAIAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAAAQAAAAAAEAAAEAAAgAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 16 | 40 | 16 | 40 | 1 | 0 | 220.190002 | 1.919 | 38.049999 | 0.483339 | 2 | 2 | 0 | 0.714286 | 10 | 0.470284 | 272.195251 | 0.001069 | 137.29097 | 0.006448 | 5.123734 | GDB17_50M_Random_Sample_100k | 0train
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||||||
InChI=1S/C12H17N3O2/c1-3-12-8(2)6-9(11(12)14-7-15-12)17-10(16)4-5-13/h7-9,11H,3-4,6H2,1-2H3,(H,14,15) | ZGGXJRRNCBLXDJ-UHFFFAOYSA-N | [C][C][C][N][=C][N][C][Ring1][Branch1][C][Branch1][=Branch1][C][C][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][#N] | CCC12N=CNC1C(CC2C)OC(=O)CC#N | C1=NC2CCCC2N1 | C12H17N3O2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAEEgAEAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAIABAAABACAAACAAAAAAAAAAABAQIAAAAAAAIAAAAAAAAAIAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAIAAARAAAAAAAAAAAAAAAAAAAAAAAAAEAAQACAAAAAAgAAAAAAFAAAQAAAAAAAAAAAAAAEAAAAAAAAAQAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAhAAAAQAAAAAQAAAAAAAQAAA== | 17 | 34 | 18 | 35 | 2 | 0 | 235.130005 | 1.00058 | 74.480003 | 0.740449 | 5 | 1 | 3 | 0.75 | 12 | 0.743068 | 387.702209 | 0.001135 | 220.353119 | 0.006876 | 5.151774 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H14O2/c1-9-5-2-8-3-6-10-7-4-8/h2,5,8H,3-4,6-7H2,1H3 | KWJIPBIYEONJOL-UHFFFAOYSA-N | [C][O][C][=C][C][C][C][O][C][C][Ring1][=Branch1] | COC=CC1CCOCC1 | C1CCOCC1 | C8H14O2 | AAAAAAAAAAAAAAAAAAAgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACAAAAAEAAADAAAAQAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAEAAAQAAAAAAAAgAAAAAQgAAAAAAAAAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAgAAAIAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 142.100006 | 1.5731 | 18.459999 | 0.54477 | 2 | 0 | 2 | 0.75 | 7 | 0.0053 | 103.825218 | 0.000645 | 72.189476 | 0.00252 | 3.058221 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C10H18N2O/c1-9(2,3)7(12-11)8(13)10(4,5)6/h1-6H3 | ZDQDSQHLQXCQRB-UHFFFAOYSA-N | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][Ring1][=N+1][=N-1][C][Branch1][C][C][Branch1][C][C][C] | CC(C)(C)C(=O)C(=[N+]=[N-])C(C)(C)C | C10H18N2O | AAAAAAAAAAAABAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAgAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAIAAAAAAAAAAAAAAAAAAAAAAAABAACAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 13 | 31 | 12 | 30 | 0 | 0 | 182.139999 | 2.3185 | 53.470001 | 0.34857 | 1 | 0 | 1 | 0.8 | 7 | 0.028877 | 259.629791 | 0.00092 | 97.779564 | 0.003436 | 3.474046 | 51884-33-4 | (E)-4-diazonio-2,2,5,5-tetramethylhex-3-en-3-olate;(Z)-4-diazonio-2,2,5,5-tetramethylhex-3-en-3-olate;(E)-4-diazonio-2,2,5,5-tetramethyl-hex-3-en-3-olate;(Z)-4-diazonio-2,2,5,5-tetramethyl-hex-3-en-3-olate;51884-33-4;3-Hexanone, 4-diazo-2,2,5,5-tetramethyl- | (E)-4-diazonio-2,2,5,5-tetramethylhex-3-en-3-olate;(Z)-4-diazonio-2,2,5,5-tetramethylhex-3-en-3-olate | NIST_Full | 0train
|
||||
InChI=1S/C6H9NO3/c8-5-3-1-2-4-10-6(5)7-9/h1,3,5,8-9H,2,4H2 | VUGBLCMNOBVSOR-UHFFFAOYSA-N | [O][N][=C][O][C][C][C][=C][C][Ring1][#Branch1][O] | ON=C1OCCC=CC1O | N=C1CC=CCCO1 | C6H9NO3 | AAAAAAAAAAAAAAABAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABEgAAAAAAAAAAAAABAAAIAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAIAAAAAAgAAAAAIAAAAAAAAAAAEAAAAAAAEAAAEAAAAAAAAAAAAgAAAAAAAAACAAAAAAAAQAIAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAgAAAAAAAAAAAAAAAA== | 10 | 19 | 10 | 19 | 1 | 0 | 143.059998 | 0.1115 | 62.049999 | 0.287235 | 4 | 2 | 0 | 0.5 | 7 | 0.005012 | 164.37587 | 0.000658 | 137.970673 | 0.002646 | 4.346863 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C13H22N2O/c1-9-5-4-6-11(9)14-10(2)7-13(16)12-8-15(12)3/h5,10-12,14H,4,6-8H2,1-3H3 | QPMHTPKIVKCQSQ-UHFFFAOYSA-N | [C][C][Branch1][N][C][C][=Branch1][C][=O][C][C][N][Ring1][Ring1][C][N][C][C][C][C][=C][Ring1][Branch1][C] | CC(CC(=O)C1CN1C)NC1CCC=C1C | O=C(CCNC1C=CCC1)C1CN1 | C13H22N2O | AgAAAAAAAgAAAAEAAAAAAAAAACAACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQEABAAAACAAAAAAAAAAAEAAAAAAABAAAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAAAAAAIAAAAAECAAAAAAAAAAAAAAAgAAAAABgAAAAAAAAAAAAAKAQAAAAAAAAAAAAAABAAAAAAEAAAAIAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAIAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAgAAAgAgAAAAAAAAAAAAAAECBAAAAA== | 16 | 38 | 17 | 39 | 2 | 0 | 222.169998 | 1.3464 | 32.110001 | 0.562668 | 3 | 1 | 5 | 0.769231 | 10 | 0.175606 | 311.054443 | 0.000987 | 181.784454 | 0.00622 | 4.310058 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H12N2/c1-2-3-4-8-9-5-7-6-10(7)8/h2-3,7H,4-6H2,1H3 | JHCCXHAJESRTFL-UHFFFAOYSA-N | [C][C][=C][C][C][=N][C][C][C][N][Ring1][=Branch1][Ring1][Ring1] | CC=CCC1=NCC2CN12 | C1=NCC2CN12 | C8H12N2 | AAAAAAAAAAAAAAEAAUAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAABBAAAAAAAAIAAAAAIAACAAAAAAAEAAAAAICAAAAAECAAEAAAAAAAAAAAAgAAAAAAgAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 11 | 23 | 2 | 0 | 136.100006 | 1.0489 | 15.37 | 0.408925 | 2 | 0 | 2 | 0.625 | 8 | 0.006157 | 193.434265 | 0.000654 | 130.918533 | 0.002876 | 4.384017 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H10N2O/c1-7(8)3-2-5-4-9-10-6(5)7/h4H,2-3,8H2,1H3 | IVUOUIJZVPBKDE-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][C][C][=C][Ring1][=Branch1][O][N][=C][Ring1][Branch1] | CC1(N)CCC2=C1ON=C2 | c1noc2c1CCC2 | C7H10N2O | AAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAIAAAAAAEAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAIAABAAAAAAAAAAAAAAAAEkAAAAAAAAAAAAAAAAQIAAAAAAAAABAAAAAABAAAAAAAAAAQAAAAABAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAACAA== | 10 | 20 | 11 | 21 | 2 | 1 | 138.080002 | 0.7947 | 52.049999 | 0.576389 | 3 | 1 | 0 | 0.571429 | 8 | 0.516669 | 251.863708 | 0.00085 | 120.915276 | 0.002773 | 4.107518 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C13H26N2O2/c1-5-15(4)12(3)7-6-10(2)13(12,8-9-14)11(16)17/h10H,5-9,14H2,1-4H3,(H,16,17) | SMQSMULNWLIJGP-UHFFFAOYSA-N | [C][C][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][Branch1][Ring2][C][C][N][C][Branch1][C][O][=O] | CCN(C)C1(C)CCC(C)C1(CCN)C(O)=O | C1CCCC1 | C13H26N2O2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAAACAAAAAEAQAAAAAAAgAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAwIAAAAAAAAAAAAAAAABAAAACAAIAAAAAAAEgAAAAAAAAAAAAAAAAAgEAAAAAAAAAAAAAAAAAABAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAgAAABAAAAAAAAAAQgAAAAAAAAAAAAAAAAAAQAAA== | 17 | 43 | 17 | 43 | 1 | 0 | 242.199997 | 1.5465 | 66.559998 | 0.767309 | 3 | 2 | 5 | 0.923077 | 10 | 0.325482 | 295.144043 | 0.001101 | 167.179932 | 0.006332 | 4.395805 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H11NO2/c1-2-7-5(6(7)9)4(8)3-10-7/h2,4-6,9H,1,3,8H2 | AODPGAZFQZPGCZ-UHFFFAOYSA-N | [N][C][C][O][C][Branch1][Ring1][C][=C][C][Branch1][C][O][C][Ring1][=Branch2][Ring1][=Branch1] | NC1COC2(C=C)C(O)C12 | C1CC2CC2O1 | C7H11NO2 | AAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAQAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAgoAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAgAAAAAABAIAAAAAAAAAAAAAAABAABAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAABAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAACAAAAAAAACAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 141.080002 | -0.7406 | 55.48 | 0.472759 | 3 | 2 | 1 | 0.714286 | 6 | 0.012046 | 182.444916 | 0.000713 | 132.097992 | 0.002748 | 5.361028 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H12O2/c1-2-5-3-7(9)6-4-10-8(5)6/h5-6,8H,2-4H2,1H3 | UOAMLAMXLORKKA-UHFFFAOYSA-N | [C][C][C][C][C][=Branch1][C][=O][C][C][O][C][Ring1][Branch2][Ring1][Ring2] | CCC1CC(=O)C2COC12 | O=C1CCC2OCC12 | C8H12O2 | AAAAAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAIIQAAAAAAAAAQAAABAAAAAAAAAQAAAAAAAAAAACAAAAAABAAAAAAAAAAAAAAAAAAgIAEAAAABAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAgAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 11 | 23 | 2 | 0 | 140.080002 | 1.0004 | 26.299999 | 0.542817 | 2 | 0 | 1 | 0.875 | 5 | 0.015083 | 162.640533 | 0.000687 | 114.529327 | 0.00285 | 4.108276 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H10N2/c1-6-4-5-7(8-2)9(6)3/h4-5H,1H2,2-3H3 | ZFJAPNCZQGDEJO-UHFFFAOYSA-N | [C][N][=C][C][=C][C][=Branch1][C][=C][N][Ring1][=Branch1][C] | CN=C1C=CC(=C)N1C | C=C1C=CC(=N)N1 | C7H10N2 | BAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAIAAAAAAAAAAAAAAAAAAAAAAAAQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAgAAAAAAACAAAAAAAAAAAAgAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAAAAAAgAAAAABAABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAAAAAAAAAAAAAA== | 9 | 19 | 9 | 19 | 1 | 0 | 122.080002 | 1.03 | 15.6 | 0.468256 | 1 | 0 | 0 | 0.285714 | 7 | 0.005419 | 189.092834 | 0.000625 | 108.823792 | 0.002282 | 4.270105 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C14H18O2/c1-2-10-3-5-14(13-9-16-13)6-4-11(8-14)12(15)7-10/h4,6-7,11,13H,2-3,5,8-9H2,1H3 | CMSHFYHLSWUQJY-UHFFFAOYSA-N | [C][C][C][=C][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch2][Branch1][Branch1][C][=C][Ring1][#Branch1][C][C][O][Ring1][Ring1] | CCC1=CC(=O)C2CC(CC1)(C=C2)C1CO1 | O=C1C=CCCC2(C3CO3)C=CC1C2 | C14H18O2 | AAAAAAAAAACAABEAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAABAAIAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAEAgAAAAAQAAAAAAAAIAAAIAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAKAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAgIAAAAAAIAAAAAABAAAAAAAAAAAAAAAAAAAAAAABAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQQAAAAAACAAAAAAAAAAAEAggAAAAAACAAAAAAgAAAAAAAAAAEAAA== | 16 | 34 | 18 | 36 | 3 | 0 | 218.130005 | 2.647 | 29.6 | 0.526505 | 2 | 0 | 2 | 0.642857 | 9 | 1.041574 | 376.196594 | 0.001051 | 165.28421 | 0.006326 | 5.464446 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H6/c1-3-5-6-4-2/h5-6H,1-2H2 | ROAKNVNVSBKPLL-UHFFFAOYSA-N | [C][=C][=C][C][=C][=C] | C=C=CC=C=C | C6H6 | AAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 6 | 12 | 5 | 11 | 0 | 0 | 78.050003 | 1.6686 | 0 | 0.330335 | 0 | 0 | 1 | 0 | 4 | 0.003736 | 92 | 0.000584 | 18.169926 | 0.001058 | 5.327119 | 29776-96-3 | hexa-1,2,4,5-tetraene;29776-96-3;1,2,4,5-Hexatetraene | hexa-1,2,4,5-tetraene | RAD-6 | 0train
|
||||
InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 | XKGLSKVNOSHTAD-UHFFFAOYSA-N | [C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCCCC(=O)c1ccccc1 | c1ccccc1 | C11H14O | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAQAAgAAAAAAAAAAAAAAAAAEAAAAAAAAAQAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAIAgAAAAAAAAAAACAAAAAAAAAA== | 12 | 26 | 12 | 26 | 1 | 1 | 162.100006 | 3.0595 | 17.07 | 0.621707 | 1 | 0 | 4 | 0.363636 | ##TITLE=1-Pentanone, 1-phenyl-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=NIST Mass Spectrometry Data Center, 1994
##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=1009-14-9
##$NIST MASS SPEC NO=134076
##MOLFORM=C11 H14 O
##MW=162
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=13
##LASTX=163
##FIRSTY=9
##MAXX=163
##MINX=13
##MAXY=9999
##MINY=7
##NPOINTS=65
##PEAK TABLE=(XY..XY)
13,9 14,24 15,240 16,7
26,350 27,1921 28,284 29,1363
30,31 31,12 37,55 39,1027
40,169 41,805 42,301 43,132
50,996 51,2629 52,245 53,133
54,55 55,367 56,40 57,136
58,12 61,18 62,67 63,135
64,46 65,195 66,29 69,10
74,255 75,217 77,6228 78,954
79,91 85,19 86,11 87,14
89,51 91,245 92,74 101,9
102,40 103,80 104,9 105,9999
106,761 107,54 115,84 116,18
117,17 120,4364 121,371 122,28
127,17 128,26 129,11 131,18
133,258 134,36 144,31 162,512
163,93
##END= | 8 | 0.014855 | 238.440842 | 0.000834 | 77.094734 | 0.003428 | 1.353048 | 1009-14-9 | 1-phenylpentan-1-one;1009-14-9;ST5406237;NSC 58959;1-Pentanone, 1-phenyl-;1-Phenyl-1-pentanone;Butyl phenyl ketone;NSC58959;Valerophenone;ZINC01589684;EINECS 213-767-3;AI3-09309;CHEBI:36812;pentanophenone;V659_ALDRICH;1-phenylpentan-1-one | 1-phenylpentan-1-one | NIST_Full | 0train
|
||
InChI=1S/C14H25NO2/c1-5-15-7-6-11-8-13(15,3)9-14(4)12(11)16-10(2)17-14/h10-12H,5-9H2,1-4H3 | PRFAIHZUVLENQA-UHFFFAOYSA-N | [C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Ring1][N][Ring1][#Branch1] | CCN1CCC2CC1(C)CC1(C)OC(C)OC21 | C1CC2CC(CC3OCOC23)N1 | C14H25NO2 | IAAAAAQAgAAAAAEAAAAEAAAAAAAAAAGAAAAAAAAAAEAAAAAAQAAAAAASAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAIAAAAAAAAAAAEAgAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAQAAgAAAAAEkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAACAAIABAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAACCAAEAAAAEAAAAAA== | 17 | 42 | 19 | 44 | 3 | 0 | 239.190002 | 2.4008 | 21.700001 | 0.701128 | 3 | 0 | 1 | 1 | 11 | 6.23771 | 319.344086 | 0.001086 | 219.895477 | 0.006976 | 5.669871 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H13N3/c1-2-7-3-4-10(6-8)9-5-7/h3-4,6-9H,2,5H2,1H3 | UNJRGWATSZLVQE-UHFFFAOYSA-N | [C][C][C][C][N][N][Branch1][Ring1][C][=N][C][=C][Ring1][Branch2] | CCC1CNN(C=N)C=C1 | C1=CNNCC1 | C7H13N3 | AAAAAAAACAAAAAUAAIAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAEABAQAQAQAAAAAAAAAAAgAAAACAAAQAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgCAAAAAgAACAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAgBAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 139.110001 | 0.95357 | 39.119999 | 0.441444 | 2 | 2 | 2 | 0.571429 | 8 | 0.004575 | 141.786652 | 0.000652 | 109.977425 | 0.002764 | 5.170229 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H7N3O/c1-3-5-8-6(10)4(2)9(5)7/h1,10H,7H2,2H3 | WFXSQWZZIIMBTD-UHFFFAOYSA-N | [C][C][=C][Branch1][C][O][N][=C][Branch1][Ring1][C][#C][N][Ring1][Branch2][N] | CC1=C(O)N=C(C#C)N1N | c1c[nH]cn1 | C6H7N3O | AAAAAAAAAAYAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAgAAAAAAAAACACAAAAAAEAAAAAAAAAAEAAAIgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAgAAAAAAAAAAAAAAAEAAACAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 1 | 137.059998 | -0.40778 | 64.07 | 0.377221 | 4 | 2 | 0 | 0.166667 | 8 | 0.004939 | 294.676941 | 0.000632 | 141.805878 | 0.002667 | 3.937453 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H16O2/c1-3-8-4-7(5-9-2)6-10-8/h7-8H,3-6H2,1-2H3 | GQRZOEQWPCHBNA-UHFFFAOYSA-N | [C][C][C][C][C][Branch1][Ring2][C][O][C][C][O][Ring1][Branch2] | CCC1CC(COC)CO1 | C1CCOC1 | C8H16O2 | AAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAEAAACAAAAAAAAAEAAAAAAAAAQAAAAAAgAAAAAAAAAAAEAAAAAAAAAAgAAgAAgAAAAAAgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAACAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAIAAAAAAAAAAAA== | 10 | 26 | 10 | 26 | 1 | 0 | 144.119995 | 1.4479 | 18.459999 | 0.596523 | 2 | 0 | 3 | 1 | 5 | 0.009362 | 93.258385 | 0.000681 | 102.944359 | 0.002748 | 3.412958 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H12N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,12) | XUFXDODGXLVPNJ-UHFFFAOYSA-N | [C][C][N][=C][Branch1][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCN=C(O)Nc1ccccc1 | c1ccccc1 | C9H12N2O | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAQAAAACAAAAIAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAgAAEAAAAAAAAAAQAAAACAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAIAAAAAAABBAAAAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 12 | 24 | 12 | 24 | 1 | 1 | 164.089996 | 2.0324 | 44.619999 | 0.518574 | 1 | 2 | 2 | 0.222222 | ##TITLE=Urea, N-ethyl-N'-phenyl-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##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=621-04-5
##$NIST MASS SPEC NO=6097
##MOLFORM=C9 H12 N2 O
##MW=164
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=38
##LASTX=165
##FIRSTY=125
##MAXX=165
##MINX=38
##MAXY=9999
##MINY=50
##NPOINTS=45
##PEAK TABLE=(XY..XY)
38,125 39,500 40,375 41,700
42,500 43,2500 44,1250 50,125
51,475 52,125 55,250 56,200
57,125 63,250 64,375 65,450
66,75 67,125 68,75 69,200
70,75 71,100 72,9999 73,700
74,125 77,625 78,125 79,75
91,800 92,250 93,275 94,75
95,75 97,75 105,200 106,200
107,50 109,50 119,1875 120,250
121,75 161,125 163,200 164,3750
165,450
##END= | 9 | 0.343492 | 256.490875 | 0.000992 | 118.01001 | 0.003386 | 2.153413 | 621-04-5 | 3-ethyl-1-phenylurea;3-ethyl-1-phenyl-urea;621-04-5;BRN 2087534;NSC 46782;Urea, N-ethyl-N'-phenyl- (9CI);FR-1342;1-Ethyl-3-phenylurea;N-Phenyl-N'-ethylurea;NSC46782;Urea, 1-ethyl-3-phenyl-;Urea, N-ethyl-N'-phenyl-;ZINC00395091;SBB008390 | 3-ethyl-1-phenylurea | NIST_Full | 0train
|
||
InChI=1S/C7H11N3/c8-7-3-5-1-2-6(10-5)4-9-7/h1-2,5-6,10H,3-4H2,(H2,8,9) | YPQNRMPGKCHRKR-UHFFFAOYSA-N | [N][=C][C][C][N][C][Branch1][Branch1][C][N][Ring1][#Branch1][C][=C][Ring1][#Branch1] | N=C1CC2NC(CN1)C=C2 | N=C1CC2C=CC(CN1)N2 | C7H11N3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAIAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAACAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAEAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAACAAAAAQACAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAQAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 137.100006 | -0.14643 | 47.91 | 0.406685 | 2 | 3 | 0 | 0.571429 | 6 | 0.009657 | 185.290237 | 0.000749 | 132.578674 | 0.002882 | 6.126683 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H19NO5/c1-7(14)4-11(17,10(15)16)5-8-2-3-9(6-13)12-8/h6-9,12,14,17H,2-5H2,1H3,(H,15,16) | XLMSBCCDOHHCRA-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=N][C][C][C][C][C][Branch1][Ring2][N][Ring1][Branch1][C][=O][C][Branch1][C][O][=O] | CC(O)CC(O)(CC1CCC(N1)C=O)C(O)=O | C1CCNC1 | C11H19NO5 | AgAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAABAAAAABAAAAAAEAAAAAAAAAAAIAAAAJAAAAAAAAAAAAAAkAAAAAAAAAAAAAQAAgAAAAAAgAAAAAAAAQAAAMAAAIQAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAACAAAAAQAQAACAAAAAAAAAAAAAAAAAAAAAAAAIgAAAAAAAAAAAAEAAAAAAAAAAAAAEBAgAAAAAAAAAAIAAAAAAAAAAA== | 17 | 36 | 17 | 36 | 1 | 0 | 245.130005 | -0.7174 | 106.860001 | 0.460169 | 5 | 4 | 6 | 0.818182 | 10 | 0.544076 | 293.586365 | 0.001118 | 196.006516 | 0.006665 | 4.727006 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C10H24N2/c1-9(2)7-12(11(5)6)8-10(3)4/h9-10H,7-8H2,1-6H3 | YGIBVRYXHCPOIV-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C] | CC(C)CN(CC(C)C)N(C)C | C10H24N2 | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACACAAAAAAAAAAAAAAAAAAAAgAAAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAACAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 12 | 36 | 11 | 35 | 0 | 0 | 172.190002 | 2.077 | 6.48 | 0.585817 | 2 | 0 | 5 | 1 | 7 | 0.254279 | 98.406204 | 0.00079 | 58.425049 | 0.002348 | 2.868165 | 60678-74-2 | 2,2-dimethyl-1,1-bis(2-methylpropyl)hydrazine;1,1-diisobutyl-2,2-dimethyl-hydrazine;1,1-diisobutyl-2,2-dimethylhydrazine;60678-74-2;Hydrazine, 1,1-di-isobutyl 2,2-dimethyl- | 2,2-dimethyl-1,1-bis(2-methylpropyl)hydrazine | NIST_Full | 0train
|
||||
InChI=1S/C13H21NO3/c1-2-8-3-4-9(5-8)6-10(14-15)12-13-11(17-13)7-16-12/h8-9,11-13,15H,2-7H2,1H3 | KEONLSQTRFFFGU-UHFFFAOYSA-N | [C][C][C][C][C][C][Branch1][P][C][C][=Branch1][Ring1][=N][O][C][O][C][C][O][C][Ring1][=Branch1][Ring1][Ring1][C][Ring1][#C] | CCC1CCC(CC(=NO)C2OCC3OC23)C1 | N=C(CC1CCCC1)C1OCC2OC21 | C13H21NO3 | AAAAIAAAAAAAAAEIAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAAQAgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAEAAAAAAAQAAQAAQAAgAAAAAAgAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAABIAAAAAAAAAEAAAAAAAgAAAAFAAIAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAAA== | 17 | 38 | 19 | 40 | 3 | 0 | 239.149994 | 2.1992 | 54.349998 | 0.353973 | 4 | 1 | 4 | 0.923077 | 10 | 4.851035 | 317.786438 | 0.001204 | 207.745102 | 0.007721 | 4.552302 | GDB17_50M_Random_Sample_100k | 0train
|
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