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class label 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C9H10N6O2/c1-5(10)14-6-2-7(11)17-9(6)15-8-3-13-16-4-12-8/h2-4H,11H2,1H3,(H2,10,14) | WVHDUWSHEOKVLZ-UHFFFAOYSA-N | [C][C][Branch1][C][N][=N][C][=C][Branch1][=Branch2][O][C][Branch1][C][N][=C][Ring1][=Branch1][N][=C][C][=N][O][C][=N][Ring1][=Branch1] | CC(N)=NC1=C(OC(N)=C1)N=C1C=NOC=N1 | c1coc(N=c2cnocn2)c1 | C9H10N6O2 | AApEAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAFAAAAAAAAAAAEAAAIAAQAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAACAAAAAAEAAAAAAAAAIAAAAAABAAAAAIAAAAAAAAAAAAgAAAAAAAAAIAAAAgAAAAAAAAMAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAABAAAAAABAAAABACAAAAAAAAAACAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAABAAAAAAQAAAAAAAAAAgAAAAgAAACEQAAAIAAAAAAAAAAAAAAAAAA== | 17 | 27 | 18 | 28 | 2 | 2 | 234.089996 | 0.4858 | 128.820007 | 0.574044 | 7 | 2 | 2 | 0.111111 | 12 | 0.038176 | 582.033569 | 0.001124 | 264.373383 | 0.007073 | 4.347782 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C3H4N2O4/c6-4(7)3-1-2-9-5(3)8/h1-2H2 | HNCSVNVXGSWPPY-UHFFFAOYSA-N | [O][=N+1][Branch1][C][O-1][C][=N+1][Branch1][C][O-1][O][C][C][Ring1][=Branch1] | O=[N+]([O-])C1=[N+]([O-])OCC1 | C1=[NH+]OCC1 | C3H4N2O4 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAYAAAAAAIAAAAAAAQAAABAAAAAAAAAAAAAAEAAIEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEQAAAAAAAABAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAACAAAAAAAAAA== | 9 | 13 | 9 | 13 | 1 | 0 | 132.020004 | -0.4928 | 78.440002 | 0.252786 | 4 | 0 | 0 | 0.666667 | 8 | 0.289151 | 174.651566 | 0.0009 | 137.848465 | 0.00243 | 4.611095 | 4122-45-6 | 3-nitro-2-oxido-4,5-dihydro-1,2-oxazol-2-ium;3-nitro-2-oxido-4,5-dihydroisoxazol-2-ium;4122-45-6;4,5-Dihydro-3-nitroisoxazole-2-oxide;4,5-Dihydro-3-nitro-isoxazole-2-oxide | 3-nitro-2-oxido-4,5-dihydro-1,2-oxazol-2-ium | NIST_Full | 0train
|
|||
InChI=1S/C9H16O/c1-4-5-8(3)10-9-6-7(9)2/h4-5,7-9H,6H2,1-3H3 | PRQHLRMKOMGMDB-UHFFFAOYSA-N | [C][C][=C][C][Branch1][C][C][O][C][C][C][Ring1][Ring1][C] | CC=CC(C)OC1CC1C | C1CC1 | C9H16O | AgAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAACAAAAAQAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAQAiABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 26 | 10 | 26 | 1 | 0 | 140.119995 | 2.376 | 9.23 | 0.546766 | 1 | 0 | 3 | 0.777778 | 6 | 0.005984 | 128.689957 | 0.000648 | 90.869179 | 0.002743 | 4.277741 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H14O2/c1-7(6-9)10-5-4-8-2-3-8/h6-8H,2-5H2,1H3 | QPQUINPOVLLFPP-UHFFFAOYSA-N | [C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Ring1][C][=O] | CC(OCCC1CC1)C=O | C1CC1 | C8H14O2 | AiAAIAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAAAAAAACAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAAgAAAAAAAAAAAEAAABAAAAAAAAAACAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 142.100006 | 1.3905 | 26.299999 | 0.542094 | 2 | 0 | 5 | 0.875 | 7 | 0.007262 | 107.825218 | 0.000819 | 90.529327 | 0.002632 | 3.27146 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H9N3OS/c1-7(6)5(10)8-3-2-4-9-8/h2-3H,4,6H2,1H3 | FJAMVXIHOYGICI-UHFFFAOYSA-N | [C][N][Branch1][C][N][C][=Branch1][C][=S][N][O][C][C][=C][Ring1][Branch1] | CN(N)C(=S)N1OCC=C1 | C1=CNOC1 | C5H9N3OS | AAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAEAAAAAAABAAAAAAAAAAAAAAIAIAEAAAAAAAAACAAAAAECAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAQAAAAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAACgAAAAAgAAAAAAQAAAAAEAAAAAAJAA== | 10 | 19 | 10 | 19 | 1 | 0 | 159.050003 | -0.1623 | 41.73 | 0.301986 | 3 | 1 | 0 | 0.4 | 8 | 0.004719 | 168.276001 | 0.000689 | 163.114761 | 0.002665 | 4.72989 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H10N2O/c1-2-9-5-3-6(5)10-4-7(9)8-1/h5-6H,1-4H2 | AQBQKHLOTZZENY-UHFFFAOYSA-N | [C][C][O][C][C][=N][C][C][N][Ring1][Branch1][C][Ring1][#Branch2][Ring1][=Branch2] | C1C2OCC3=NCCN3C12 | C1CN2C(=N1)COC1CC12 | C7H10N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAABAAAAAAAAAAAAAAAAAAAAQAAIAAAAAAAAACAAAAAECAAAAAAAAAAAAAAEgABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAQAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAACAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAIAAAAAAAA== | 10 | 20 | 12 | 22 | 3 | 0 | 138.080002 | -0.1284 | 24.83 | 0.465608 | 3 | 0 | 0 | 0.857143 | 8 | 0.008996 | 201.782791 | 0.000708 | 162.428299 | 0.003009 | 4.718631 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H9NO/c1-2-3-4-8(9)5-6-10-7-8/h1H,5-7,9H2 | KKGWENWJLDMVFI-UHFFFAOYSA-N | [N][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][#C][C][#C] | NC1(CCOC1)C#CC#C | C1CCOC1 | C8H9NO | AAAAAAAACAAAAAAAAgAAACAAAAAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACEAAAEAAAEAAAAAAABAAAAAAEAAAAAAAAAAAAAAAAAQIAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAACAA== | 10 | 19 | 10 | 19 | 1 | 0 | 135.070007 | -0.2592 | 35.25 | 0.464393 | 2 | 1 | 0 | 0.5 | 7 | 0.004808 | 209.63765 | 0.000623 | 108.568672 | 0.002634 | 4.716189 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H11N3O2/c1-4-3-6-5(7-9)8(2)10-4/h4,9H,3H2,1-2H3,(H,6,7) | RQZQZIQOFAYIKI-UHFFFAOYSA-N | [C][C][C][N][C][=Branch1][Ring1][=N][O][N][Branch1][C][C][O][Ring1][=Branch2] | CC1CNC(=NO)N(C)O1 | N=C1NCCON1 | C5H11N3O2 | AQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAAAgAAAEAAAAAAAAACAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAEAAAAAAAAEAAAAgAAAAAAgAAAAAAAAQAAAACAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAACAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 145.089996 | -0.4133 | 57.09 | 0.35906 | 3 | 2 | 0 | 0.8 | 8 | 0.005226 | 147.828491 | 0.00072 | 160.910614 | 0.002865 | 4.726398 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H8N2O2/c9-6-5-8-7-3-1-2-4-10-6/h2-4,8H,1,5H2 | PDFTUSQXWGRLSJ-UHFFFAOYSA-N | [O][=C][C][N][N][=C][C][C][=C][O][Ring1][=Branch2] | O=C1CNN=CCC=CO1 | O=C1CNN=CCC=CO1 | C6H8N2O2 | AAEAAAAAAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAAAAAAAAAAAAAAFAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAEAAAgAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAgAAAAKAAAAAAAAAAAAAAAAAgAAAAA== | 10 | 18 | 10 | 18 | 1 | 0 | 140.059998 | 0.0224 | 50.689999 | 0.482507 | 4 | 1 | 0 | 0.333333 | 9 | 0.004231 | 174.586624 | 0.000677 | 128.274673 | 0.002722 | 4.833568 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H12N2O/c1-4-5-8-9-7(10)6(2)3/h4-6H,1H2,2-3H3,(H,9,10) | HYRTXNKPQPINMU-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][N][=C][C][=C] | CC(C)C(=O)NN=CC=C | C7H12N2O | AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAQAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAABAIAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAgAAAACAAAAAAAAAAQAAACAAAAAAAAAAAAAAAAAAAAAAAAEAIABAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 140.089996 | 0.9304 | 41.459999 | 0.459556 | 2 | 1 | 3 | 0.428571 | 8 | 0.421824 | 158.989044 | 0.000865 | 106.104752 | 0.002608 | 2.934698 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H13NO2/c1-3-5-6(8)7(10-5)4(2)9/h3-7,9H,1,8H2,2H3 | QLTFRFWDXNUVRR-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][O][C][Branch1][Ring1][C][=C][C][Ring1][=Branch1][N] | CC(O)C1OC(C=C)C1N | C1COC1 | C7H13NO2 | AgAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAoAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAEQAIBAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAEAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAEA== | 10 | 23 | 10 | 23 | 1 | 0 | 143.089996 | -0.3521 | 55.48 | 0.519295 | 3 | 2 | 2 | 0.714286 | 6 | 0.007189 | 135.567795 | 0.000739 | 122.362656 | 0.002705 | 4.707013 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H15NO/c1-8-3-2-6(4-10)7(8)9-5-8/h6-7,9-10H,2-5H2,1H3 | BRYQUAWKIKYCRQ-UHFFFAOYSA-N | [C][C][C][N][C][Ring1][Ring2][C][Branch1][Ring1][C][O][C][C][Ring1][=Branch2] | CC12CNC1C(CO)CC2 | C1CC2CNC2C1 | C8H15NO | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAQAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAIAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAEAAAAAAAAAAAAAAgABAAAEgAAAAAAAAQQAAAAAAQAAAAAAAAAAAAAAAAABgAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAA== | 10 | 25 | 11 | 26 | 2 | 0 | 141.119995 | 0.3668 | 32.259998 | 0.5526 | 2 | 2 | 1 | 1 | 6 | 0.020557 | 148.193024 | 0.0007 | 104.722298 | 0.002781 | 4.610881 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H16N2O/c1-3-8-6(4-9)5(2)7/h5-6,8-9H,3-4,7H2,1-2H3 | IIJPLDMJYBCLFF-UHFFFAOYSA-N | [C][C][N][C][Branch1][Ring1][C][O][C][Branch1][C][C][N] | CCNC(CO)C(C)N | C6H16N2O | AgAAAAEAAAAAAAEAAAAAAAAAAAAIAAAAAAAAQAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAkAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 25 | 8 | 24 | 0 | 0 | 132.130005 | -0.696 | 58.279999 | 0.474041 | 3 | 3 | 4 | 1 | 5 | 0.004686 | 66.078201 | 0.000564 | 94.12104 | 0.00217 | 3.467202 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C8H10O2/c1-3-4-5-7(2)6-8(9)10/h2-3,6H2,1H3,(H,9,10) | BZDRVIBPMDYZKK-UHFFFAOYSA-N | [C][C][C][#C][C][=Branch1][C][=C][C][C][Branch1][C][O][=O] | CCC#CC(=C)CC(O)=O | C8H10O2 | AAAAAAAAAAAAAAEAAAAAAAAIgAAAgAAAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAACAIAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 9 | 19 | 0 | 0 | 138.070007 | 1.4307 | 37.299999 | 0.585913 | 1 | 1 | 2 | 0.375 | 8 | 0.777791 | 193.038467 | 0.000857 | 73.339851 | 0.002753 | 3.540377 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C9H13N3O4S/c1-2-9(4-13)6-7(9)12-5(11-6)3-10-8(14)17(12,15)16/h3,6-7,11,13H,2,4H2,1H3,(H,10,14) | BDPIQHKBXIROSE-UHFFFAOYSA-N | [C][C][C][Branch1][Ring1][C][O][C][N][C][=C][N][=C][Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=Branch2][C][Ring1][#C][Ring1][N] | CCC1(CO)C2NC3=CN=C(O)S(=O)(=O)N3C12 | O=S1(=O)C=NC=C2NC3CC3N21 | C9H13N3O4S | AAAAAAAAAAgAAAEAAAAAQAAAAAAAAAAAAIAAQEAAAAAAAQAAYCAQAAAIAAAAAAAUAAAAAFAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAEAAAAAAACAIAAAAAAAAAAAAIAAAAAAACAAAAAAAAAQAAAAAwAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAAgAAAABAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAEAAAAAAAAAAAAAA== | 17 | 30 | 19 | 32 | 3 | 0 | 259.059998 | -0.9126 | 102.230003 | 0.595431 | 5 | 3 | 2 | 0.666667 | 15 | 0.055853 | 534.444214 | 0.001292 | 308.985565 | 0.006675 | 5.357832 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H12N2/c1-3-9-10-8-6-4-5-7(8)2/h4-5,9H,2-3,6H2,1H3 | QBMKJKRXFTVLSJ-UHFFFAOYSA-N | [C][C][N][N][=C][C][C][=C][C][Ring1][Branch1][=C] | CCNN=C1CC=CC1=C | C=C1C=CCC1=N | C8H12N2 | AAAAAAgAAAAAAIEAAAAAAAAAAAAAAAAAAAAAAABgAAAAAAAAQAAAAAAAAAAEAAIAAAAAAAAQAABAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAQAAAQAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 136.100006 | 1.468 | 24.389999 | 0.571006 | 2 | 1 | 2 | 0.375 | 8 | 0.005229 | 189.434265 | 0.000684 | 102.255127 | 0.002756 | 4.105913 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H22N2/c1-8-9(2)12-10(8)5-7-14-6-3-4-11(12)13/h5,8-9,11-12,14H,3-4,6-7,13H2,1-2H3 | XOWIQTWOOWTUBN-UHFFFAOYSA-N | [C][C][C][Branch1][C][C][C][=C][C][N][C][C][C][C][Branch1][C][N][C][Ring1][=N][Ring1][#Branch2] | CC1C(C)C2=CCNCCCC(N)C12 | C1=C2CCC2CCCCNC1 | C12H22N2 | ACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgQAAAAAgAAAQAAAAQAAAAAAAAIAAAAAAAAAAAABAAAAAAgADQAIAAAAAAAABAAAAAAAAAAAAACAAAAAAAAABAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQIAAAAAAAAAMAAAAAAiAAAAAAABAAAAAAAAAAAAAAAAAAAA== | 14 | 36 | 15 | 37 | 2 | 0 | 194.179993 | 1.5255 | 38.049999 | 0.573869 | 2 | 2 | 0 | 0.833333 | 8 | 0.112353 | 234.476227 | 0.000986 | 130.875931 | 0.00492 | 4.902675 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H11NO/c1-2-6-7-3-4-10-8(6,7)5-9/h6-7H,2-4H2,1H3 | OSVQAHOKSATANO-UHFFFAOYSA-N | [C][C][C][C][C][C][O][C][Ring1][=Branch1][Ring1][Branch1][C][#N] | CCC1C2CCOC12C#N | C1CC2CC2O1 | C8H11NO | AAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAQAAAAAAAAQEABAAAAAAAAAAAAAAAAABAAAAAAAASAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAoAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAAAUAAAAASAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 137.080002 | 1.32508 | 33.02 | 0.545792 | 2 | 0 | 1 | 0.875 | 6 | 0.015396 | 189.9245 | 0.000688 | 117.663406 | 0.002809 | 4.783687 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H15NO2/c1-3-7(5-9)6(2,10)4-8-7/h8-10H,3-5H2,1-2H3 | DYFBVSZGYIKVST-UHFFFAOYSA-N | [C][C][C][Branch1][Ring1][C][O][N][C][C][Ring1][=Branch1][Branch1][C][C][O] | CCC1(CO)NCC1(C)O | C1CNC1 | C7H15NO2 | AAAAAAAIAAAAAAEAAAAAAAAAEAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAAEgAAAAAAAAQAAAAABAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAgAAAAAAAAAAgBAAAACABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAA== | 10 | 25 | 10 | 25 | 1 | 0 | 145.110001 | -0.5183 | 52.490002 | 0.489922 | 3 | 3 | 2 | 1 | 6 | 0.008824 | 124.058022 | 0.000679 | 121.627563 | 0.00255 | 4.813757 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H16BrN3O/c1-7-8(5-11(17)16-7)12(2,14)9-6-15-4-3-10(9)13/h3-4,6-8H,5,14H2,1-2H3,(H,16,17) | XXTJOOXJSFATDS-UHFFFAOYSA-N | [C][C][N][C][=Branch1][C][=O][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][N][C][=C][N][=C][C][=C][Ring1][=Branch1][Br] | CC1NC(=O)CC1C(C)(N)C1=CN=CC=C1Br | O=C1CC(Cc2cccnc2)CN1 | C12H16BrN3O | AAAAAAAAAAAAAAAAQAAEAAAAAAAAAAAAAAAAAIAAAAAAEAAAACAABAAAAAAAAAAEAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAABAAACAAAAAAAAAEAAAAAAAAAAAAAAAACAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAIAAAAAAEAAAQAAAAAAAAAACAAAAAAAAAAABAAAAIAAAACAAAAAAAQAAAAAACBAAAAAIAABAAIAACAAAAAAAAAAAAAkAAAAABAAAAAAAAAAAAACAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 33 | 18 | 34 | 2 | 1 | 297.049988 | 1.5426 | 68.010002 | 0.870059 | 3 | 2 | 2 | 0.5 | 12 | 0.147574 | 458.818878 | 0.001164 | 226.458054 | 0.006796 | 4.195478 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H13N3/c1-6-7-3-4-9(5-8-2)10(6)7/h5-7H,3-4H2,1-2H3 | BHEQRCKUYGSMNW-UHFFFAOYSA-N | [C][N][=C][N][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][Ring1][Ring2] | CN=CN1CCC2C(C)N12 | C1CC2CN2N1 | C7H13N3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAgAAAAAgAAAAAAAgEAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAACAAIAAAAAAAAAAAAAAAAAAAAAAAAIABAAAAAAAQAAAQAAAAAAAAAAAAAAAAAAAAAAIAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQAAA== | 10 | 23 | 11 | 24 | 2 | 0 | 139.110001 | 0.3379 | 18.610001 | 0.29613 | 2 | 0 | 1 | 0.857143 | 8 | 0.008465 | 166.234161 | 0.000701 | 128.885941 | 0.002836 | 5.352585 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H7NO2/c1-5(9)4-6-2-3-7(10)8-6/h2-3H,4H2,1H3 | SVIWEARYVYBCCX-UHFFFAOYSA-N | [C][C][=Branch1][C][=O][C][C][=N][C][=Branch1][C][=O][C][=C][Ring1][=Branch1] | CC(=O)CC1=NC(=O)C=C1 | O=C1C=CC=N1 | C7H7NO2 | AAAAAAAAAAAAAAEAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAEABAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAIAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 0 | 137.050003 | 0.5029 | 46.5 | 0.556055 | 2 | 0 | 2 | 0.285714 | 8 | 0.005885 | 237.990662 | 0.000708 | 136.307266 | 0.002735 | 3.444957 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H19NO2/c1-3-9(4-2)5-7-11-8-6-10/h10H,3-8H2,1-2H3 | VKBVRNHODPFVHK-UHFFFAOYSA-N | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][C][O] | CCN(CC)CCOCCO | C8H19NO2 | ACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAACIAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAACAAAQAAAAAAAA== | 11 | 30 | 10 | 29 | 0 | 0 | 161.139999 | 0.3371 | 32.700001 | 0.546392 | 3 | 1 | 7 | 1 | ##TITLE=2-(2-Diethylaminoethoxy)-ethanol
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-1419
##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=140-82-9
##$NIST MASS SPEC NO=230728
##MOLFORM=C8 H19 N O2
##MW=161
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=162
##FIRSTY=10
##MAXX=162
##MINX=14
##MAXY=9999
##MINY=10
##NPOINTS=55
##PEAK TABLE=(XY..XY)
14,10 15,119 17,10 18,40
26,30 27,339 28,429 29,519
30,1109 31,179 32,10 39,20
40,10 41,99 42,519 43,119
44,539 45,1009 46,20 54,40
55,30 56,399 57,149 58,1469
59,70 60,10 68,10 69,10
70,109 71,70 72,239 73,50
74,20 75,50 76,20 84,80
85,30 86,9999 87,589 88,30
89,30 98,10 99,20 100,369
101,50 102,90 114,10 116,10
130,90 131,10 142,10 146,99
160,30 161,169 162,10
##END= | 7 | 0.24305 | 74.49231 | 0.000816 | 97.137337 | 0.002722 | 2.120454 | 140-82-9;63833-83-0 | 2-(2-diethylaminoethoxy)ethanol;140-82-9;63833-83-0;Diethylamine, ethoxylated;Emery 6771;Poly(oxy-1,2-ethanediyl), alpha-(2-(diethylamino)ethyl)-omega-hydroxy-;Polyoxyethylene-N,N-diethylethanolamine;XC-2299;alpha-(2-(Diethylamino)ethyl)-omega-hydroxypoly(oxy-1,2-ethanediyl);2-(2-(Diethylamino)ethoxy)ethanol;2-(beta-(Diethylamino)ethoxy)ethanol;Diethylaminoethoxyethanol;EINECS 205-436-7;Ethanol, 2-(2-(diethylamino)ethoxy)-;NSC 163322;2-.beta.-Diethylaminoethoxyethanol;2-[2-(Diethylamino)ethoxy]ethanol;Ethanol, 2-[2-(diethylamino)ethoxy]-;NSC163322;2-(2-Diethylaminoethoxy)-ethanol;N,N-Diethylethoxyethanolamine | 2-(2-diethylaminoethoxy)ethanol | NIST_Full | 0train
|
|||
InChI=1S/C6H8N2O/c7-6-2-1-5(8-9)4(6)3-6/h1-2,4,9H,3,7H2 | IMRWDXZLTTVNKF-UHFFFAOYSA-N | [N][C][C][C][Ring1][Ring1][C][Branch1][Branch1][C][=C][Ring1][=Branch1][=N][O] | NC12CC1C(C=C2)=NO | N=C1C=CC2CC12 | C6H8N2O | AAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAQAgAAAAAAAIAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAAAAAAAAAAIAIAAAAAAAgAAAAAACAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAgAAgAAAAAAAAAAQAAAAAAAAAAAAAACAA== | 9 | 17 | 10 | 18 | 2 | 0 | 124.059998 | 0.1038 | 58.610001 | 0.355272 | 3 | 2 | 0 | 0.5 | 7 | 0.006821 | 209.103394 | 0.000666 | 120.349861 | 0.002386 | 5.260428 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C15H24O/c1-12(2)7-6-11-15(16-11)13(3,4)10-5-8-14(12,15)9-10/h10-11H,5-9H2,1-4H3 | VQHLGZRKOZIABH-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][C][C][O][C][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][=C][Ring1][Branch2][C][Ring1][Branch1] | CC1(C)CCC2OC23C(C)(C)C2CCC13C2 | C1CC2OC23CC2CCC3(C1)C2 | C15H24O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAQAAAACAAAAAAEAgAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAEIAAEAAAAAAAAAAAAAAAAgAAAAAEkAAAAgAAAAAAAACAAQAAIQAAAAAAAAAAAQABAAAAAAAIAAAAAAAAAAAgAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 16 | 40 | 19 | 43 | 4 | 0 | 220.179993 | 3.7703 | 12.53 | 0.566096 | 1 | 0 | 0 | 1 | ##TITLE=4a,7-Methano-4aH-naphth[1,8a-b]oxirene, octahydro-4,4,8,8-tetramethyl-
##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=67999-56-8
##$NIST MASS SPEC NO=188894
##MOLFORM=C15 H24 O
##MW=220
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=27
##LASTX=222
##FIRSTY=2747
##MAXX=222
##MINX=27
##MAXY=9999
##MINY=156
##NPOINTS=116
##PEAK TABLE=(XY..XY)
27,2747 29,3067 30,156 31,194
39,3015 40,730 41,6664 42,1221
43,6954 44,573 45,253 51,730
53,3402 54,812 55,9999 56,1623
57,1906 58,409 59,454 63,402
64,462 65,2524 66,1281 67,7639
68,1258 69,9858 71,1355 72,1266
73,700 77,5584 78,1467 79,7252
80,1616 81,6820 82,2487 83,6239
84,1281 85,2256 87,759 91,7899
92,1802 93,9173 94,2278 95,7207
96,1631 97,1452 98,596 99,581
103,1013 104,663 105,5256 106,2628
107,7267 108,8986 109,7862 110,1705
111,1474 112,2695 113,1534 115,1117
116,558 118,856 119,3596 120,2785
121,8495 122,3551 123,3164 124,983
125,707 128,603 129,611 130,551
131,2360 132,737 133,2948 134,1526
135,5070 136,2226 137,1891 138,1266
139,618 140,3514 141,715 143,551
145,1571 146,700 147,1511 148,1117
149,6976 150,2680 151,4207 152,1407
153,521 159,3298 160,856 163,2174
164,5636 165,1087 174,447 175,707
176,953 177,7765 178,1601 179,745
187,1221 188,342 189,439 191,1735
192,1616 202,678 205,6887 206,2464
207,365 220,5889 221,2248 222,335
##END= | 7 | 33.379265 | 369.631256 | 0.001124 | 148.604507 | 0.00581 | 5.993829 | 67999-56-8;26619-69-2;28370-55-0 | 67999-56-8;26619-69-2;28370-55-0;2,2,7,7-Tetramethyl-5,6-epoxytricyclo-(6.2.1.0(1,6))undecane;4a,7-Methano-4aH-naphth(1,8a-b)oxirene, octahydro-4,4,8,8-tetramethyl-;EINECS 268-066-5;Isolongifolene epoxide;Octahydro-4,4,8,8-tetramethyl-4a,7-methano-4aH-naphth(1,8a-b)oxir- ene;Octahydro-4,4,8,8-tetramethyl-4a,7-methano-4aH-naphth(1,8a-b)oxirene;4a,7-Methano-4aH-naphth[1,8a-b]oxirene, octahydro-4,4,8,8-tetramethyl-;(1aR-(1aalpha,4aalpha,7alpha,8aS*))-Octahydro-4,4,8,8-tetramethyl-4a,7-methano-4aH-naphth(1,8a-b)oxirene;2H,2alpha,4aalpha-Methanonaphthalene, 8,8alpha-epoxyoctahydro-1,1,5,5-tetramethyl-;4a,7-Methano-4aH-naphth(1,8a-b)oxirene, octahydro-4,4,8,8-tetramethyl-, (1aR,4aR,7S,8aS)-;EINECS 247-851-6;Isolongifolene oxide | NIST_Full | 0train
|
|||
InChI=1S/C8H15NO/c1-6-5-7-8(6,2)9-3-4-10-7/h6-7,9H,3-5H2,1-2H3 | ZBMGNCBLKOCELQ-UHFFFAOYSA-N | [C][C][C][C][O][C][C][N][C][Ring1][Branch2][Ring1][=Branch1][C] | CC1CC2OCCNC12C | C1COC2CCC2N1 | C8H15NO | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAQAAAAAABAAAAAAQAAAAEAAAEAAAACAAAAAAAgAAAIAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABCAQACAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAA== | 10 | 25 | 11 | 26 | 2 | 0 | 141.119995 | 0.7733 | 21.26 | 0.537834 | 2 | 1 | 0 | 1 | 7 | 0.010806 | 146.193024 | 0.000674 | 125.892227 | 0.002892 | 4.691515 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H10O/c1-4-5-6(2,3)7/h7H,1-3H3 | JPKQHUHDYLMRJW-UHFFFAOYSA-N | [C][C][#C][C][Branch1][C][C][Branch1][C][C][O] | CC#CC(C)(C)O | C6H10O | AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAACAAAAAA== | 7 | 17 | 6 | 16 | 0 | 0 | 98.07 | 0.7806 | 20.23 | 0.443793 | 1 | 1 | 0 | 0.666667 | ##TITLE=2-Methyl-3-pentyn-2-ol
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=NIST Mass Spectrometry Data Center, 1990.
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=590-38-5
##$NIST MASS SPEC NO=114763
##MOLFORM=C6 H10 O
##MW=98
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=15
##LASTX=84
##FIRSTY=149
##MAXX=84
##MINX=15
##MAXY=9999
##MINY=92
##NPOINTS=38
##PEAK TABLE=(XY..XY)
15,149 26,112 27,449 29,250
31,109 37,228 38,449 39,1721
40,390 41,516 42,109 43,6089
44,173 49,92 50,485 51,653
52,303 53,696 54,131 55,445
58,95 59,132 61,181 62,283
63,505 64,128 65,525 66,205
67,399 74,120 77,797 78,150
79,931 80,1007 81,398 82,120
83,9999 84,498
##END= | 5 | 0.244269 | 97.57399 | 0.000746 | 49.169926 | 0.001533 | 3.319658 | 590-38-5 | 2-methylpent-3-yn-2-ol;590-38-5;2-Methyl-3-pentyn-2-ol;3-Pentyn-2-ol, 3-methyl-;2-methylpent-3-yn-2-ol;3-pentyn-2-ol, 2-methyl-;InChI=1/C6H10O/c1-4-5-6(2,3)7/h7H,1-3H;SBB009136 | 2-methylpent-3-yn-2-ol | NIST_Full | 0train
|
|||
InChI=1S/C10H12N4O2/c1-5-10(4-16-10)7-8(13-15)6(3-11)14(2)9(7)12-5/h5-7,15H,4H2,1-2H3 | JRYHHKWOSAFJFZ-UHFFFAOYSA-N | [C][C][N][=C][C][Branch1][#C][C][=Branch1][Ring1][=N][O][C][Branch1][Ring1][C][#N][N][Ring1][=Branch2][C][C][Ring1][=N][C][O][Ring1][Ring1] | CC1N=C2C(C(=NO)C(C#N)N2C)C11CO1 | N=C1CNC2=NCC3(CO3)C12 | C10H12N4O2 | AAAAAAAAAAAAAAAAAAQAAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAgAAAAAAEAAAAAAAAAAAAAAAhAAAAAAAAAFAAAAIAAAAAAAAAAAAAAAEARAAAAAAAIAAAAACAAABAAIAAIAAAAAAAAEAAAAAAAECAAAAAQAAAAAAAAAoAAAAAEgAAAAAAAAAAAAACAAAAAAAAAAAAAQAAAAAAAAAAACAAAAAAAAAAABCBAACBAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 16 | 28 | 18 | 30 | 3 | 0 | 220.100006 | -0.16002 | 84.510002 | 0.349022 | 6 | 1 | 0 | 0.7 | 12 | 0.118577 | 446.225616 | 0.001058 | 257.608246 | 0.006199 | 5.792101 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H19N3O4S/c1-7(9)6(2-4-12)8(7,10)16(14,15)11-3-5-13/h6,11-13H,2-5,9-10H2,1H3 | OGBKPWGXLYUMGJ-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][Branch1][Ring2][C][C][O][C][Ring1][#Branch1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O] | CC1(N)C(CCO)C1(N)S(=O)(=O)NCCO | C1CC1 | C8H19N3O4S | AAAAAIAAAAAAAAECAAAAAAAAAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAEAAAAAAAAAAAAACAAAAAAAiAAAAAAAAAAAAACAAAAAAAAAAAAAABAAIAAAAAAAACAAAAABAAAAAAIAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAABAAAAAAAAAAAAACAA== | 16 | 35 | 16 | 35 | 1 | 0 | 253.110001 | -2.7173 | 138.669998 | 0.348475 | 6 | 5 | 6 | 1 | 12 | 0.039085 | 356.294922 | 0.000937 | 243.523041 | 0.005581 | 4.563223 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H11N3O/c1-3-7-6-9-8-4-5(2)10-6/h4-5H,3H2,1-2H3,(H,7,9) | OXRLCGYDJXFDNJ-UHFFFAOYSA-N | [C][C][N][C][=N][N][=C][C][Branch1][C][C][O][Ring1][#Branch1] | CCNC1=NN=CC(C)O1 | C1=NN=COC1 | C6H11N3O | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAQAAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAQAAIAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEAAABAAAAAAQQAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAACAAAAAAABAAAAAAAAAAAAAAAAAAgAAAAgAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 141.089996 | 0.3564 | 45.98 | 0.572597 | 4 | 1 | 1 | 0.666667 | 9 | 0.004467 | 164.37587 | 0.00075 | 146.732315 | 0.002873 | 4.511301 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H14N2O/c1-6(10)9(2)8-7-4-3-5-7/h7-8H,3-5H2,1-2H3 | ABUSDAYNASNBML-UHFFFAOYSA-N | [C][N][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][C][Branch1][C][C][=O] | CN(NC1CCC1)C(C)=O | C1CCC1 | C7H14N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAEAAEAAAAAAAAAAAAAAAAoQAAAAggAAAAAAAAAAAAAAAQgAAAAAAAACAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAIAAEAAAAAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 142.110001 | 0.5218 | 32.34 | 0.570036 | 2 | 1 | 2 | 0.857143 | 8 | 0.005237 | 131.567795 | 0.000645 | 109.238831 | 0.002557 | 2.868279 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H14N2O/c1-6-3-4-7(5-8-6)9-10-2/h6,8H,3-5H2,1-2H3 | ZBAJHOQFJAZIBU-UHFFFAOYSA-N | [C][O][N][=C][C][C][C][Branch1][C][C][N][C][Ring1][#Branch1] | CON=C1CCC(C)NC1 | N=C1CCCNC1 | C7H14N2O | AAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAIAAAAAAAAAAgAAAAAQAAAgQAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAgAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAEIAAAAAAAABAAAAAAQAAAAAAAAAAAAAAIAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 142.110001 | 0.7607 | 33.619999 | 0.548289 | 3 | 1 | 1 | 0.857143 | 7 | 0.005313 | 123.567795 | 0.000613 | 133.748611 | 0.002773 | 3.878982 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H13N3O/c1-3-9(10)6-7-4-5-8(6)2/h10H,3-5H2,1-2H3 | APVPWHMRQZMZDT-UHFFFAOYSA-N | [C][C][N][Branch1][C][O][C][=N][C][C][N][Ring1][Branch1][C] | CCN(O)C1=NCCN1C | C1=NCCN1 | C6H13N3O | AAAAAAAAAAAACAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAwAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAECQAAAAAAAAAAAQAAAAAAAAAgAAAAAAAAAAAAgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAABAAAAIAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 143.110001 | -0.0011 | 39.07 | 0.525004 | 4 | 1 | 1 | 0.833333 | 7 | 0.586358 | 145.92836 | 0.000811 | 145.400848 | 0.002788 | 3.684074 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H13N3O/c1-6(2)4(9-6)3(7)5(8)10/h3-4,9H,7H2,1-2H3,(H2,8,10) | JNNATNJXGMOIEJ-UHFFFAOYSA-N | [C][C][Branch1][C][C][N][C][Ring1][Ring2][C][Branch1][C][N][C][Branch1][C][N][=O] | CC1(C)NC1C(N)C(N)=O | C1CN1 | C6H13N3O | AgAAAAAAAAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAIAAAAQAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAIAAAAABAAAAAAACAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgEAAAAQQAAAAAAAAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 143.110001 | -1.4506 | 91.050003 | 0.412863 | 3 | 3 | 2 | 0.833333 | 6 | 0.356043 | 166.37587 | 0.000776 | 134.764893 | 0.002581 | 4.148057 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H22N2O2/c1-3-10(13)14-12(7-8-12)6-4-5-11(2,16)9-15/h9,16H,3-8H2,1-2H3,(H2,13,14) | ABSJZOJKPMUMCN-UHFFFAOYSA-N | [C][C][C][Branch1][C][N][=N][C][Branch1][=N][C][C][C][C][Branch1][C][C][Branch1][C][O][C][=O][C][C][Ring1][O] | CCC(N)=NC1(CCCC(C)(O)C=O)CC1 | C1CC1 | C12H22N2O2 | AAAAAAAAAAAAAAEAAAAEAAAQAAAAAAAgAAAAAACAAAAAAAAAQAAAAAAAAAAAAAAACAEAAAAEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAoAAAAAAAAAAACIAAAAAAAAAAAAAAAAQAAEAAAAAAAAAAAAAQAAAAAAAoEgAQAAAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAgAAAAAAAAAAAAAIAAAAAACAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAJAAAAAAAAAAQAAAAAAAAAAAAA== | 16 | 38 | 16 | 38 | 1 | 0 | 226.169998 | 1.4064 | 75.68 | 0.391275 | 3 | 2 | 7 | 0.833333 | 10 | 0.275075 | 270.192322 | 0.001091 | 160.611267 | 0.005742 | 4.277008 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H11NO3/c8-3-6-2-7-1-5(6)9-4-10-6/h5,7-8H,1-4H2 | NQLIIBPKGDIMFV-UHFFFAOYSA-N | [O][C][C][C][N][C][C][Ring1][Branch1][O][C][O][Ring1][Branch2] | OCC12CNCC1OCO2 | C1OC2CNCC2O1 | C6H11NO3 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAEgAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAEAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAEAAAAAABQAAAAAAAAAAAAAAIQAAAAAIAAAAAAAAAAAAEAAAAAAAAAAAABAAAoAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAACAAAAAAAAABAAAAAAIAAAAAAAAAAgAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 145.070007 | -1.3064 | 50.720001 | 0.480953 | 4 | 2 | 1 | 1 | 6 | 0.01114 | 128.95462 | 0.000706 | 148.64711 | 0.002729 | 4.758018 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H9NO3/c1-2-3-6(7-9)4-10-5-8/h2,5,9H,1,3-4H2 | JQQQAOLWBVKLKD-UHFFFAOYSA-N | [O][N][=C][Branch1][Branch1][C][O][C][=O][C][C][=C] | ON=C(COC=O)CC=C | C6H9NO3 | AAAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAIAAAAAAAgABAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAMAAAAAAAAgAAAIAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAAAAAAA== | 10 | 19 | 9 | 18 | 0 | 0 | 143.059998 | 0.5657 | 58.889999 | 0.201033 | 4 | 1 | 5 | 0.333333 | 8 | 0.371403 | 141.92836 | 0.000766 | 116.630821 | 0.002614 | 3.933644 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C8H12O2/c1-6-4-10-5-8(9-3)7(6)2/h4H,5H2,1-3H3 | UUPJOTCWCJZYPX-UHFFFAOYSA-N | [C][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][O][C][Ring1][Branch2] | COC1=C(C)C(C)=COC1 | C1=CCOC=C1 | C8H12O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAACAAEABAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAACAAAAAAAAAAAAAAAAAIAAAAAAAAAAAIQAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAABAAAAAAAAIAAAAAAAAAAAAAEAAAAAAABAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 140.080002 | 1.8408 | 18.459999 | 0.552952 | 2 | 0 | 1 | 0.5 | 6 | 0.009236 | 189.434265 | 0.000664 | 111.019547 | 0.002655 | 3.648428 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H11N3O2/c1-3(4(2)6)5(7-9)8-10/h4,9-10H,1,6H2,2H3,(H,7,8) | FAENHDBLDKNOHK-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][=Branch1][C][=C][C][Branch1][Ring1][N][O][=N][O] | CC(N)C(=C)C(NO)=NO | C5H11N3O2 | AgAAAAAAAAAAAAAIAAAAABAAAAAAAAAQAAAAAAAAAAAAIEAIAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAIAAAAAAAAAAEAIAAAAAAIAAAAEAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAgAAAAAAAAAAAACAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 9 | 20 | 0 | 0 | 145.089996 | -0.3437 | 90.870003 | 0.184978 | 4 | 4 | 2 | 0.4 | 7 | 0.005077 | 152.972046 | 0.000705 | 112.866394 | 0.002543 | 4.384823 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C6H11N3O/c1-4(10)5(6(7)8)9-2-3-9/h5H,2-3H2,1H3,(H3,7,8) | VVWTYKDNXDLGMS-UHFFFAOYSA-N | [C][C][=Branch1][C][=O][C][Branch1][=Branch1][N][C][C][Ring1][Ring1][C][Branch1][C][N][=N] | CC(=O)C(N1CC1)C(N)=N | C1CN1 | C6H11N3O | AgAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAACAAAAABAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAIAAAAAAgAACAAAAQAAAAAAAAAICAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAgAAAAAAAAAABAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 141.089996 | -0.80443 | 69.949997 | 0.306777 | 3 | 2 | 3 | 0.666667 | 7 | 0.467324 | 159.831741 | 0.000888 | 109.594978 | 0.002494 | 3.469366 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H7N3O/c1-3-6(2)4-8-10-5(7)9-6/h1,4H,2H3,(H2,7,9) | NMRVFSBZDVBKIC-UHFFFAOYSA-N | [C][C][Branch1][O][N][C][=Branch1][C][=N][O][N][=C][Ring1][#Branch1][C][#C] | CC1(NC(=N)ON=C1)C#C | N=C1NCC=NO1 | C6H7N3O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAgAAAEABAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAQAAAkCAAAAAAAAEAAAAAAAAAAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAgAAQIAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 0 | 137.059998 | -0.08133 | 57.470001 | 0.458591 | 3 | 2 | 0 | 0.333333 | 9 | 0.004643 | 227.63765 | 0.000747 | 160.807495 | 0.002822 | 5.604444 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C10H18N2O4S/c1-3-10(2)6-17(15,16)9(14)4-8(11)12-5-7(10)13/h9,14H,3-6H2,1-2H3,(H2,11,12) | HCWNFMPVWWQBQS-UHFFFAOYSA-N | [C][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][O][C][C][Branch1][C][N][=N][C][C][Ring1][=C][=O] | CCC1(C)CS(=O)(=O)C(O)CC(N)=NCC1=O | O=C1CCS(=O)(=O)CCC=NC1 | C10H18N2O4S | AAAAAACAAAAQAAEAAgAAAIAAAAAAAAAIAIAAAIAAAAAAAAAAQAAgBAAAAAAAAAAEAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAACAAgAAAICAAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAIABCAAAAAAAAAAgAAAABAAAAAAAAAAAAACAAAAQAAAAAAAAAAAAAACAAAAAAIAAAAAAAAAAAAAAAAAAAABAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 35 | 17 | 35 | 1 | 0 | 262.100006 | -0.5341 | 109.82 | 0.659546 | 6 | 2 | 1 | 0.8 | 11 | 0.077215 | 431.586853 | 0.001139 | 222.235336 | 0.006183 | 5.123824 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H11NO/c1-2-4-5-3-6(10-5)8-7(4)9-8/h2,5-9H,3H2,1H3 | GTPNKROZYHMHEG-UHFFFAOYSA-N | [C][C][=C][C][N][C][Ring1][Ring1][C][C][C][Ring1][#Branch1][O][Ring1][Ring2] | CC=C1C2NC2C2CC1O2 | C=C1C2CC(O2)C2NC12 | C8H11NO | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAIAAAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAEAAAAAQQAgAAAAAAQAAQAAAAAAAAAAAAAAAAQAQAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAIAAAAAAAAAAAgAAAQAgAAAAEAAAAAAAAAAAAIAA== | 10 | 21 | 12 | 23 | 4 | 0 | 137.080002 | 0.4442 | 31.17 | 0.38786 | 2 | 1 | 0 | 0.75 | 8 | 0.013361 | 201.303131 | 0.000709 | 140.836594 | 0.002967 | 5.847624 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H7N3S/c1-4-5-3-7-10-6(5)8-9(4)2/h3H,1-2H3 | WOTWQYZFRFRJIC-UHFFFAOYSA-N | [C][N][N][=C][S][N][=C][C][Ring1][Branch1][=C][Ring1][Branch2][C] | CN1N=C2SN=CC2=C1C | c1nsc2n[nH]cc12 | C6H7N3S | AAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAgEAAAAAAAAAAAAAAAAAAAAgAQwAAAAAAAAAAAAAAAAAAAAAAAACAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAgAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAABAAAAAAAAAAAAAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAEAAAAAAAAAAAIAAAAAAAgAAAAAAAAAAABAAAAAAAAAAgAAAAA== | 10 | 17 | 11 | 18 | 2 | 2 | 153.039993 | 1.33822 | 30.709999 | 0.571457 | 4 | 0 | 0 | 0.333333 | 9 | 0.005368 | 359.832306 | 0.000684 | 144.02002 | 0.002844 | 3.459634 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H15NO4S/c1-7-8-3-2-4-16-11(8)6-17(14,15)12-10(11)5-9(7)13/h5,7-8,12H,2-4,6H2,1H3 | DORTYTBGJWNCRL-UHFFFAOYSA-N | [C][C][C][C][C][C][O][C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Ring1][#Branch1][=C][C][Ring1][#C][=O] | CC1C2CCCOC22CS(=O)(=O)NC2=CC1=O | O=C1C=C2NS(=O)(=O)CC23OCCCC3C1 | C11H15NO4S | AAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAIAAAAIAAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAAQAAAAiAAAAAAAIAAAAAAAAAAAAAAAAAAAAAABIEAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAIAAAAQAAAAAEAAAEAgAAAAAAQAAAoUAAAAEgAAAAAAAAQAACAAAAAAAAAAAAAAAAAAAgAAAAAAACAAIAAAAAAAABAAAAABAAAAAAAAEAQBAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAQAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 32 | 19 | 34 | 3 | 0 | 257.070007 | 0.1875 | 72.470001 | 0.672016 | 4 | 1 | 0 | 0.727273 | 13 | 0.499432 | 509.564484 | 0.001124 | 257.330078 | 0.006566 | 5.247679 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H14N2/c1-8-4-3-5-10(2)7-9-6-8/h4,7H,3,5-6H2,1-2H3 | UEDCBYKLUQBHAQ-UHFFFAOYSA-N | [C][N][C][C][C][=C][Branch1][C][C][C][N][=C][Ring1][=Branch2] | CN1CCC=C(C)CN=C1 | C1=CCN=CNCC1 | C8H14N2 | ABAAAgAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACABAAAAAAAAAAAAAAEAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAIAAAAAAABAAAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAEAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 138.119995 | 1.2965 | 15.6 | 0.460542 | 2 | 0 | 0 | 0.625 | 7 | 0.005183 | 158.640533 | 0.000697 | 101.408752 | 0.002769 | 3.885389 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H22N2O3/c1-3-4-5-12(7-15)10(14-8-13-2)6-9(16)11(12)17/h8,10-11,15,17H,3-7H2,1-2H3,(H,13,14) | DDKMAQJBXVJMJC-UHFFFAOYSA-N | [C][C][C][C][C][Branch1][Ring1][C][O][C][Branch1][#Branch2][C][C][=Branch1][C][=O][C][Ring1][Branch2][O][N][C][=N][C] | CCCCC1(CO)C(CC(=O)C1O)NC=NC | O=C1CCCC1 | C12H22N2O3 | AAAAAAAAAAgAAAEAAAAAAAAAAgAAAAAAAAAAQIAAAAAAAAAAQAAABAAAgAAAAAQAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAIAAAAAAAAAABAAAAQBAAAAAIAAAAAIAAAAADIAAAAAAAAAAAAAAAAAAAEAAgAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAARAAAAAAAAAAAAAAAIIAAAAAAAAAAAAAAAAAABAAAAAgAAEAAAAAAAAEAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAIAAQAAAAAAEAAAAAAQAAAAAAA== | 17 | 39 | 17 | 39 | 1 | 0 | 242.160004 | 0.1053 | 81.919998 | 0.455761 | 4 | 3 | 6 | 0.833333 | 10 | 0.141632 | 293.475342 | 0.001059 | 185.784454 | 0.006459 | 4.758228 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C4H7O2/c1-3-6-4-5-2/h1,3H,4H2,2H3 | WJWFTZYAYPVGJL-UHFFFAOYSA-N | [CH1][=C][O][C][O][C] | [CH]=COCOC | C4H7O2 | AAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAADAAAAAAAQAAAAAAAAAAAAAAAAAAgAAAAAAQAAACAAAAAAAAAAAAAAgAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAEAAA== | 6 | 13 | 5 | 12 | 0 | 0 | 87.040001 | 0.55359 | 18.459999 | 0.284165 | 2 | 0 | 3 | 0.5 | 4 | 0.003571 | 34.529324 | 0.000557 | 62.01955 | 0.00133 | 4.217116 | RAD-6 | 0train
|
|||||||
InChI=1S/C5H6O/c6-4-3-5-1-2-5/h1-6H | GYPVIVRHMLPOEE-UHFFFAOYSA-N | [O][C][=C][C][C][=C][Ring1][Ring1] | OC=CC1C=C1 | C1=CC1 | C5H6O | AAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 6 | 12 | 6 | 12 | 1 | 0 | 82.040001 | 1.2441 | 20.23 | 0.372495 | 1 | 1 | 1 | 0.2 | 4 | 0.004427 | 86.111565 | 0.000594 | 41.01955 | 0.001237 | 4.43566 | RAD-6 | 0train
|
||||||
InChI=1S/C13H27N3O/c1-5-12(3,9-14)11(17-6-2)13(4)8-7-10(15)16-13/h11H,5-9,14H2,1-4H3,(H2,15,16) | MEHUUEYVLQWMPM-UHFFFAOYSA-N | [C][C][O][C][Branch1][O][C][Branch1][C][C][Branch1][Ring1][C][C][C][N][C][Branch1][C][C][C][C][C][Branch1][C][N][=N][Ring1][#Branch1] | CCOC(C(C)(CC)CN)C1(C)CCC(N)=N1 | C1=NCCC1 | C13H27N3O | AgAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAgEEAAAAAAAAAEgAEAAAAAAAAEAAAAAAEAAAACAAAAAAAAAAAEAAAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAAEgAAAAAAAAAAAAAAAgQIAAAAAAAAAEACAAAABAAACAAAAAAAAAAAABAAAAAAAAAAAAACAAAAAAAAAAEAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAACwAAAAAAAAAAAAAAAAAAAAAAAAAAQAAA== | 17 | 44 | 17 | 44 | 1 | 0 | 241.220001 | 1.6762 | 73.629997 | 0.742695 | 4 | 2 | 6 | 0.923077 | 9 | 0.612347 | 275.838135 | 0.001116 | 182.425049 | 0.006466 | 4.724393 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H15NO2/c1-6(8)5-9-4-2-3-7/h6,8H,2-5,7H2,1H3 | FFZQVXMFAMSYIH-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][O][C][C][C][N] | CC(O)COCCCN | C6H15NO2 | AiAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAgAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAICAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAIAAAAAAAAAAAAAAAQAAAAAAAA== | 9 | 24 | 8 | 23 | 0 | 0 | 133.110001 | -0.2674 | 55.48 | 0.507614 | 3 | 2 | 5 | 1 | 5 | 0.004939 | 57.01955 | 0.000587 | 89.663406 | 0.002241 | 2.846785 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 | DKGAVHZHDRPRBM-UHFFFAOYSA-N | [C][C][Branch1][C][C][Branch1][C][C][O] | CC(C)(C)O | C4H10O | AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAA== | 5 | 15 | 4 | 14 | 0 | 0 | 74.07 | 0.7772 | 20.23 | 0.449828 | 1 | 1 | 0 | 1 | ##TITLE=2-Propanol, 2-methyl-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=NIST Mass Spectrometry Data Center, 1998.
##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=75-65-0
##$NIST MASS SPEC NO=291339
##MOLFORM=C4 H10 O
##MW=74
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=13
##LASTX=71
##FIRSTY=10
##MAXX=71
##MINX=13
##MAXY=9999
##MINY=10
##NPOINTS=40
##PEAK TABLE=(XY..XY)
13,10 14,40 15,240 16,10
17,10 18,10 19,10 25,10
26,110 27,520 28,10 29,700
30,10 31,2430 32,30 33,10
36,10 37,90 38,190 39,1100
40,150 41,2830 42,490 43,2120
44,150 45,130 49,30 50,130
51,110 52,30 53,110 54,20
55,280 56,270 57,1840 58,20
59,9999 60,590 61,40 71,10
##END= | 3 | 0.244951 | 19.119415 | 0.000664 | 24.169926 | 0.001027 | 2.013996 | 75-65-0 | 2-Methylpropan-2-ol;75-65-0;308250_ALDRICH;(CH3)3C-OH;B85927_SIAL;t-Butylalkohol;t-butyl alchohol;<i>tert</i>-Butyl alcohol;Dimethylethanol;Methyl-2-propanol;c0516;TBU;471712_ALDRICH;33067_RIEDEL;360538_SIAL;2-Methyl-2-propanol solution;1,1-Dimethylethanol;2-Methyl-2-propanol;2-Methylpropan-2-ol;2-Propanol, 2-methyl-;4-01-00-01609 (Beilstein Handbook Reference);AI3-01288;Alcool butylique tertiaire [French];Arconol;BRN 0906698;Butanol tertiaire [French];CCRIS 4755;Caswell No. 124A;EINECS 200-889-7;HSDB 50;Methanol, trimethyl-;NCI-C55367;T-BUTYL ALCOHOL;Trimethyl carbinol;Trimethyl methanol;Trimethylcarbinol;Trimethylmethanol;t-Butanol;t-Butyl hydroxide;tert-Butanol;tert-Butyl alcohol;tertiary-Butanol;TERTIARY-BUTYL ALCOHOL;19460_FLUKA;449032_ALDRICH;tert-Butanol solution;CHEBI:26878;tertiary alcohol;tertiary alcohols;InChI=1/C4H10O/c1-4(2,3)5/h5H,1-3H;tert-butylalcohol;50621_FLUKA;442790_SUPELCO;ZINC01680021;CHEBI:45895 | 2-Methylpropan-2-ol | NIST_Full | 0train
|
|||
InChI=1S/C8H16N2/c1-8(9-2)5-4-6-10(3)7-8/h4-5,9H,6-7H2,1-3H3 | VPAGYLFJUQMEIM-UHFFFAOYSA-N | [C][N][C][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][Ring1][Branch2] | CNC1(C)CN(C)CC=C1 | C1=CCNCC1 | C8H16N2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAACAAAAAAAAABABAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAACAAAAAAAAAEgAAAAAAAAAAAQACAQAAAAAAAAAEAAAAAAAABAAAAAAAACAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 26 | 10 | 26 | 1 | 0 | 140.130005 | 0.4661 | 15.27 | 0.532466 | 2 | 1 | 1 | 0.75 | 6 | 0.007275 | 142.193024 | 0.000658 | 117.068909 | 0.00271 | 4.285547 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H15N3/c1-2-7(6(9)10)3-5(7)4-8/h5H,2-4,8H2,1H3,(H3,9,10) | ZVGYQVIZRIHKMO-UHFFFAOYSA-N | [C][C][C][Branch1][#Branch1][C][C][Ring1][Ring1][C][N][C][Branch1][C][N][=N] | CCC1(CC1CN)C(N)=N | C1CC1 | C7H15N3 | AAAAAAAAAAAAAAEAAAAAAAAYAAAAAAAAAAAAAAAAAEAAAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAACAAAAAQAAAgAAAAAAAAAAAAAAAAAAAAIAACIAAAAAAAAAAgAAAAEAAAAAAAAAgAAAAAAgAAAABEgAAAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 25 | 10 | 25 | 1 | 0 | 141.130005 | 0.29737 | 75.889999 | 0.390244 | 2 | 3 | 3 | 0.857143 | 6 | 0.010816 | 154.930206 | 0.000717 | 84.686455 | 0.00271 | 4.455472 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H6Cl4O2/c1-12-7(13-2)5(10)3(8)4(9)6(7)11/h1-2H3 | UHSMEJQTFMHABA-UHFFFAOYSA-N | [C][O][C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl] | COC1(OC)C(Cl)=C(Cl)C(Cl)=C1Cl | C1=CCC=C1 | C7H6Cl4O2 | AAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAKAAAAAAAAAAAAAAAAQAACAAAAAAAIAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAQAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 13 | 19 | 13 | 19 | 1 | 0 | 261.910004 | 3.3675 | 18.459999 | 0.711615 | 2 | 0 | 2 | 0.428571 | ##TITLE=1,3-Cyclopentadiene, 1,2,3,4-tetrachloro-5,5-dimethoxy-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-6612
##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=2207-27-4
##$NIST MASS SPEC NO=235942
##MOLFORM=C7 H6 Cl4 O2
##MW=262
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=15
##LASTX=271
##FIRSTY=1559
##MAXX=271
##MINX=15
##MAXY=9999
##MINY=10
##NPOINTS=233
##PEAK TABLE=(XY..XY)
15,1559 17,40 18,159 24,20
26,30 27,60 28,249 29,1029
30,219 31,169 32,10 35,149
36,429 37,80 38,149 39,70
40,10 41,10 42,20 43,139
44,90 45,129 46,10 47,649
48,209 49,319 50,90 51,90
52,50 53,30 55,30 59,2509
60,349 61,229 62,99 63,469
64,30 65,179 66,30 67,20
71,419 72,99 73,599 74,50
75,169 76,60 77,60 78,10
79,20 80,10 82,50 83,1239
84,289 85,579 86,60 87,959
88,40 89,289 90,20 91,10
92,10 93,10 94,349 95,479
96,319 97,309 98,99 99,99
100,20 101,30 103,20 105,109
106,349 107,259 108,239 109,209
110,70 111,989 112,70 113,349
114,20 115,30 117,30 118,2859
119,319 120,1909 121,319 122,349
123,99 124,20 125,20 127,50
129,30 130,359 131,269 132,249
133,489 134,179 135,239 136,109
137,80 138,20 139,20 141,589
142,30 143,569 144,30 145,199
146,30 147,179 148,99 149,279
150,70 151,149 152,20 153,1839
154,249 155,2039 156,289 157,789
158,119 159,159 160,30 161,70
162,30 163,80 164,50 165,309
166,50 167,569 168,199 169,879
170,199 171,599 172,90 173,199
174,20 175,20 176,90 177,369
178,149 179,249 180,80 181,1859
182,259 183,1779 184,369 185,629
186,239 187,109 188,1429 189,289
190,1879 191,389 192,929 193,179
194,209 195,70 196,50 197,469
198,60 199,469 200,80 201,189
202,60 203,139 204,469 205,149
206,599 207,90 208,279 209,30
210,80 211,30 212,2919 213,239
214,2759 215,229 216,4869 217,349
218,5249 219,3109 220,2749 221,3529
222,739 223,1669 224,149 225,409
226,50 227,9999 228,799 229,9489
230,769 231,5869 232,519 233,4559
234,419 235,2089 236,209 237,529
238,70 239,109 240,30 241,30
242,10 243,50 244,20 245,50
246,10 247,2969 248,229 249,3739
250,299 251,1799 252,149 253,429
254,50 255,40 256,10 257,10
258,10 259,10 260,20 262,3819
263,329 264,4859 265,429 266,2399
267,249 268,549 269,60 270,70
271,20
##END= | 7 | 0.298251 | 264.867676 | 0.000932 | 93.569267 | 0.002636 | 3.538717 | 2207-27-4 | 1,2,3,4-Tetrachloro-5,5-dimethoxycyclopenta-1,3-diene;1,2,3,4-tetrachloro-5,5-dimethoxy-cyclopenta-1,3-diene;2207-27-4;1,3-Cyclopentadiene, 1,2,3,4-tetrachloro-5,5-dimethoxy-;NSC5584;ZINC01687025;5,5-Dimethoxy-1,2,3,4-tetrachlorocyclopentadiene;200980_ALDRICH;InChI=1/C7H6Cl4O2/c1-12-7(13-2)5(10)3(8)4(9)6(7)11/h1-2H;38817_FLUKA;1,2,3,4-Tetrachloro-5,5-dimethoxycyclopenta-1,3-diene;AI3-23893;EINECS 218-623-3 | 1,2,3,4-Tetrachloro-5,5-dimethoxycyclopenta-1,3-diene | NIST_Full | 0train
|
||
InChI=1S/C14H24N2O/c1-10-11-6-4-3-5-7-16(10)14(2)9-15-13(11)12(14)8-17/h8,10-13,15H,3-7,9H2,1-2H3 | QEWWZVRFUGPNTC-UHFFFAOYSA-N | [C][C][C][C][C][C][C][C][N][Ring1][Branch2][C][Branch1][C][C][C][N][C][Ring1][N][C][Ring1][=Branch1][C][=O] | CC1C2CCCCCN1C1(C)CNC2C1C=O | C1CCC2CN(CC1)C1CNC2C1 | C14H24N2O | BAAAAAAACAAAAAAAIBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAIAAAEAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAABAAAAECACgAAAAAAAAAYAAgQAAAAEgAAAAAAAAQAAAEAAAAAAAAAAAAAAAAgAAAABAAAACAAIAAAAAAAAAAAAAAAAAAAAAAABIABAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAYAAAAAAAAA== | 17 | 41 | 19 | 43 | 3 | 0 | 236.190002 | 1.4263 | 32.34 | 0.699018 | 3 | 1 | 1 | 0.928571 | 9 | 4.826822 | 319.344086 | 0.001134 | 206.768158 | 0.007106 | 5.770473 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H11NO2/c1-7(2)5(8-10)3-4-6(7)9/h3-4,6,9-10H,1-2H3 | WMFUVJVSBYPZRV-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=N][O] | CC1(C)C(O)C=CC1=NO | N=C1C=CCC1 | C7H11NO2 | AABAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAACAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAEAIAAAAAAAAQAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAEgYACAAAAAAAAAAAAAAAAAAAAAAAAAAIAAIABAAAAAAAAAAAAAAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 141.080002 | 0.7735 | 52.82 | 0.386516 | 3 | 2 | 0 | 0.571429 | 7 | 0.570712 | 193.782791 | 0.000857 | 107.630821 | 0.002459 | 4.424938 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H13NO/c1-3-5(9)2-4-6(3)7(4)8/h3-7,9H,2,8H2,1H3 | RIVZXYSZQLZANV-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][N][C][Ring1][Ring2][C][C][Ring1][#Branch1][O] | CC1C2C(N)C2CC1O | C1CC2CC2C1 | C7H13NO | AAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEIAAAAAACAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAAAQACAAAAAAAIAAAAAAAAAAAAAAABAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 22 | 10 | 23 | 2 | 0 | 127.099998 | -0.0396 | 46.25 | 0.479385 | 2 | 2 | 0 | 1 | 5 | 0.013938 | 136.877838 | 0.000668 | 93.097992 | 0.00239 | 4.668386 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H14O/c1-9-4-5-2-6(3-5)7(9)8(9)10/h5-8,10H,2-4H2,1H3 | WWRDAEACAQYQSD-UHFFFAOYSA-N | [C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][Ring1][#Branch1][C][Ring1][Branch2][O] | CC12CC3CC(C3)C1C2O | C1C2CC1C1CC1C2 | C9H14O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAABAAIAAAAAAAACAAAAgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAggAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIABAAQAAAAAAAAAAAAABAAAAAAAAAAQAAAACAAAAAAAAAAAAAIAAEAAAAIAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 12 | 26 | 4 | 0 | 138.100006 | 1.4133 | 20.23 | 0.536358 | 1 | 1 | 0 | 1 | 6 | 0.161841 | 181.167282 | 0.000841 | 67.019547 | 0.003025 | 4.840936 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H17N/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8H,4,12H2,1-3H3 | RQUPXQYTWVIBIV-UHFFFAOYSA-N | [C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | CCC(C)(C)c1ccc(N)cc1 | c1ccccc1 | C11H17N | AAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAgAAAAACAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIAAAAAAAIAAABAAAAAAAAAEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 12 | 29 | 12 | 29 | 1 | 1 | 163.139999 | 2.9564 | 26.02 | 0.66636 | 1 | 1 | 2 | 0.454545 | 8 | 0.020738 | 246.211548 | 0.000864 | 64.983704 | 0.003036 | 1.893631 | 2049-92-5 | 4-(2-methylbutan-2-yl)aniline;4-(1,1-dimethylpropyl)aniline;(4-tert-amylphenyl)amine;2049-92-5;P-tert. amyl aniline;NSC7128;Benzenamine, 4-(1,1-dimethylpropyl)-;NSC4701;p-tert-Amylaniline | 4-(2-methylbutan-2-yl)aniline | NIST_Full | 0train
|
|||
InChI=1S/C7H8N2/c1-4-5(3-8)2-6-7(4)9-6/h2,4,6-7,9H,1H3 | SOZMRBVFWITMKT-UHFFFAOYSA-N | [C][C][C][N][C][Ring1][Ring1][C][=C][Ring1][=Branch1][C][#N] | CC1C2NC2C=C1C#N | C1=CC2NC2C1 | C7H8N2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAQQAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAEAAAAQAAAEAQAAAAAAAAAAAAAAACAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAQAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAgAAABAAAAAABAAAAAAAAAAAAAAAAA== | 9 | 17 | 10 | 18 | 2 | 0 | 120.07 | 0.42648 | 45.73 | 0.470937 | 2 | 1 | 0 | 0.571429 | 7 | 0.006217 | 211.446259 | 0.000645 | 112.045853 | 0.002386 | 5.119932 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C3HO2/c4-2-1-3(2)5/h4H | PLMHJTJOCDFLQH-UHFFFAOYSA-N | [OH0][C][=C][=C][Ring1][Ring1][O] | [O]C1=C=C1O | C1=CC=1 | C3HO2 | AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAgAAA== | 5 | 6 | 5 | 6 | 1 | 0 | 69 | 0.3552 | 40.130001 | 0.409558 | 1 | 1 | 0 | 0 | 4 | 0.003658 | 104.854752 | 0.000598 | 62.339851 | 0.001148 | 4.975599 | RAD-6 | 0train
|
||||||
InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H | GRFNBEZIAWKNCO-UHFFFAOYSA-N | [O][C][=C][C][=C][N][=C][Ring1][=Branch1] | Oc1cccnc1 | c1ccncc1 | C5H5NO | AAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAEAAAAAACAAAAAAAAABAAMAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 7 | 12 | 7 | 12 | 1 | 1 | 95.040001 | 0.7872 | 33.119999 | 0.516329 | 2 | 1 | 0 | 0 | ##TITLE=3-Pyridinol
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=W. KELLY UNILEVER RESEARCH COLWORTH/WELWYN, BEDFORD U.K.
##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=109-00-2
##$NIST MASS SPEC NO=829
##MOLFORM=C5 H5 N O
##MW=95
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=26
##LASTX=96
##FIRSTY=140
##MAXX=96
##MINX=26
##MAXY=9999
##MINY=20
##NPOINTS=36
##PEAK TABLE=(XY..XY)
26,140 27,250 28,580 29,110
32,20 33,50 37,310 38,610
39,1800 40,960 41,770 42,390
47,110 49,80 50,210 51,220
52,120 53,110 54,50 55,450
56,30 57,20 63,30 64,50
65,60 66,430 67,740 68,950
69,120 75,40 76,60 77,80
78,50 94,350 95,9999 96,540
##END= | 6 | 0.004342 | 138.007507 | 0.000709 | 85.477188 | 0.001744 | 1.924198 | 109-00-2 | pyridin-3-ol;3-Pyridinol;109-00-2;NSC 18470;beta-Hydroxypyridine;m-Hydroxypyridine;SBB004391;InChI=1/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7;.beta.-Hydroxypyridine;3-Hydroxypyridine;3-Oxopyridine;3-Pyridinol;3-Pyridol;3-Pyridone;NSC18470;AC-907/25014060;ZINC00967325;AIDS020387;pyridin-3-ol;AIDS-020387;H57009_ALDRICH;3-Pyridyl alcohol;AI3-19237;EINECS 203-637-4 | pyridin-3-ol | NIST_Full | 0train
|
||
InChI=1S/C8H14O2/c1-6(5-9)8-4-3-7(2)10-8/h3,6,8-9H,4-5H2,1-2H3 | DWXFYBLRUMMJFH-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][O][C][C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | CC(CO)C1CC=C(C)O1 | C1=COCC1 | C8H14O2 | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAIAQAAAAAAAAAAAAACAAAEAAAAAAAAAAAAAAAAgAAAAACgAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAACEAAAAEBAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 142.100006 | 1.3075 | 29.459999 | 0.6295 | 2 | 1 | 2 | 0.75 | 6 | 0.005963 | 140.193024 | 0.000642 | 104.944359 | 0.002631 | 4.020884 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H12O/c1-7-3-4-9(5-7)8(2)6-10/h3-5,8,10H,1,6H2,2H3 | YFQQQZYLIYHFMA-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][O][C][=C][C][=Branch1][C][=C][C][=C][Ring1][=Branch1] | CC(CO)C1=CC(=C)C=C1 | C=C1C=CC=C1 | C9H12O | AgAAAAgAAAAAABEAAAAAAAAAAAAAAAAABAAAQAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAABABAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAQAAAAAIAAAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 136.089996 | 1.6672 | 20.23 | 0.611838 | 1 | 1 | 2 | 0.333333 | 6 | 0.371547 | 198.773804 | 0.000831 | 78.434586 | 0.002737 | 4.148444 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H10N2O/c1-2-6-5(7(8)9)3-4-10-6/h2-6H,1H2,(H3,8,9) | CRMOIVSDPMTUCD-UHFFFAOYSA-N | [N][C][=Branch1][C][=N][C][C][=C][O][C][Ring1][Branch1][C][=C] | NC(=N)C1C=COC1C=C | C1=COCC1 | C7H10N2O | AAAAEAAAAAAAABAAAAAAAAAQAAAAAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAACAAAAAAAEAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACAAAEAAAAAAAAAAAAAgAAAAAAAAACAAAAQAAAAAAAACIAAAAAAAAAAAAAAAAABAAAAAAAAAAAABAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAgAAAAAAAAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 138.080002 | 0.63707 | 59.099998 | 0.33392 | 2 | 2 | 2 | 0.285714 | 7 | 0.006011 | 186.045135 | 0.000703 | 105.571922 | 0.002702 | 5.015345 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H7NO3S/c1-9-4-5(3-6)10(2,7)8/h4H,1-2H3 | MEAQWEDCSNBOAO-UHFFFAOYSA-N | [C][O][C][=C][Branch1][Ring1][C][#N][S][Branch1][C][C][=Branch1][C][=O][=O] | COC=C(C#N)S(C)(=O)=O | C5H7NO3S | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABADQAAAAAAAAAAAAAABAAIgAAAAAAgAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAAAAAAgAAAAAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAEAAAAA== | 10 | 17 | 9 | 16 | 0 | 0 | 161.009995 | 0.04238 | 67.160004 | 0.423395 | 4 | 0 | 2 | 0.4 | 7 | 0.004862 | 269.758423 | 0.000679 | 138.192734 | 0.002435 | 3.318562 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C4O/c1-4-2-5-3-4 | LKTVOOWPVXEFLK-UHFFFAOYSA-N | [C-1][=C][C+1][O+1][=C-1][Ring1][Ring2] | [C-]=C1[C+][O+]=[C-]1 | [C-]=C1[C+][O+]=[C-]1 | C4O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAIAAAAACAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 5 | 5 | 5 | 5 | 1 | 0 | 63.990002 | -0.07942 | 11.3 | 0.211918 | 0 | 0 | 0 | 0 | 4 | 0.003464 | 81.648743 | 0.00056 | 45.679699 | 0.00122 | 5.619344 | RAD-6 | 0train
|
||||||
InChI=1S/C7H13N3/c8-7(9)10-5-6-3-1-2-4-6/h1-2,6H,3-5H2,(H4,8,9,10) | YWICORKREPCQRU-UHFFFAOYSA-N | [N][C][=Branch1][C][=N][N][C][C][C][C][=C][C][Ring1][Branch1] | NC(=N)NCC1CC=CC1 | C1=CCCC1 | C7H13N3 | AAAAIAAAAAAACAEAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAEAAAAQAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAQAAAQAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAgAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 139.110001 | 0.43567 | 61.900002 | 0.295064 | 1 | 3 | 2 | 0.571429 | 8 | 0.005286 | 142.930206 | 0.00072 | 72.915276 | 0.002375 | 3.020246 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H8O2/c9-6-1-2-7-3-4-10-8(6,7)5-7/h3-4H,1-2,5H2 | RXUCUIHOILBXHX-UHFFFAOYSA-N | [O][=C][C][C][C][C][C][Ring1][=Branch1][Ring1][Ring1][O][C][=C][Ring1][=Branch1] | O=C1CCC23CC12OC=C3 | O=C1CCC23C=COC12C3 | C8H8O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAEAAAAAAAABAAAAAAAgAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAABAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAEAAQAAAIAAAAAAAAAAAAAAAAAAAAAgEAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAQAAAAAAAAAAAAAAAAAiBAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAIA== | 10 | 18 | 12 | 20 | 3 | 0 | 136.050003 | 1.0221 | 26.299999 | 0.496676 | 2 | 0 | 0 | 0.625 | 7 | 0.036485 | 251.9832 | 0.000809 | 129.019547 | 0.002866 | 5.080724 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H9N3O2/c6-4-8-7-2-1-3-10-5-9/h2,4-5H,1,3H2,(H2,6,8) | VVHPDDQGNUDQOJ-UHFFFAOYSA-N | [N][=C][N][N][=C][C][C][O][C][=O] | N=CNN=CCCOC=O | C5H9N3O2 | ACAAAAAAAAAAAAEAAAAAAAAAACAAAAAAAgAAAAAAAAAAACCACAAAAAAAAABAAAAAAAACAEAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAADAAAAAIAAAAAAAIAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAgAAAAgAA== | 10 | 19 | 9 | 18 | 0 | 0 | 143.070007 | -0.26803 | 74.540001 | 0.176602 | 4 | 2 | 6 | 0.4 | 8 | 0.004007 | 124.06147 | 0.000689 | 118.088455 | 0.002884 | 4.404466 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C6H13N3O/c1-2-4-9(6-10)5-3-8-7/h3,6H,2,4-5,7H2,1H3 | APBUDMKLNZCRET-UHFFFAOYSA-N | [C][C][C][N][Branch1][Branch1][C][C][=N][N][C][=O] | CCCN(CC=NN)C=O | C6H13N3O | AAAAAAAAAAEQAAEAAAQAAAAAAAAAAAAAAAAAAAAAAAABAAAAQAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAABAAAAAAAAAAAAgACAAAAAAAAAAAAAAAAAAAQAAAAAAAAAgAAAAAAAAAAAAAAABAIAAAAAAAAgAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAgAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAA== | 10 | 23 | 9 | 22 | 0 | 0 | 143.110001 | -0.2007 | 58.689999 | 0.250598 | 3 | 1 | 5 | 0.666667 | 8 | 0.343889 | 113.560555 | 0.000802 | 116.410385 | 0.002723 | 3.875993 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H7NO2/c1-2-3-6-4-5-8-10-7(6)9/h5-6H,4H2,1H3 | YCNBKALFMSHBRC-UHFFFAOYSA-N | [C][C][#C][C][C][C][=N][O][C][Ring1][=Branch1][=O] | CC#CC1CC=NOC1=O | O=C1CCC=NO1 | C7H7NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAABAAAAIAAAAAECAAAAAAAAAAgAAAAAAAAAAAAAIAAAAAAAABAAIAAAAAABAEABBAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAARAEAEAAIAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAACAAAAAAAAAABAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 0 | 137.050003 | 0.5586 | 38.66 | 0.361151 | 3 | 0 | 0 | 0.428571 | 8 | 0.004486 | 221.495941 | 0.000665 | 125.215782 | 0.002834 | 4.913616 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H10O2/c8-7(3-4-7)6-2-1-5-9-6/h1-2,6,8H,3-5H2 | ZBUGGZNEKDZOTF-UHFFFAOYSA-N | [O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][O][C][C][=C][Ring1][Branch1] | OC1(CC1)C1OCC=C1 | C1=CC(C2CC2)OC1 | C7H10O2 | CAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAACAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEAAACAAAAAAAAQAABAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAQAAAAQAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 19 | 10 | 20 | 2 | 0 | 126.07 | 0.4663 | 29.459999 | 0.517266 | 2 | 1 | 1 | 0.714286 | 6 | 0.008524 | 146.995148 | 0.000638 | 97.359398 | 0.002211 | 4.278715 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H14N2/c9-7-2-1-3-8-4-5-10(8)6-7/h1,3,7-8H,2,4-6,9H2 | WNONPVWLFXSVQH-UHFFFAOYSA-N | [N][C][C][C][=C][C][C][C][N][Ring1][Ring2][C][Ring1][=Branch2] | NC1CC=CC2CCN2C1 | C1=CC2CCN2CCC1 | C8H14N2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAQAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAgAAAACAAAAAAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAgAAAIAAAAAgAAAAAAAAAAAAAAAAAAAABAAAAAQAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAEAQAAAAgAAAAAAAAAAAAAACAAABAAAAAAAAA== | 10 | 24 | 11 | 25 | 2 | 0 | 138.119995 | 0.3479 | 29.26 | 0.489275 | 2 | 1 | 0 | 0.75 | 6 | 0.012379 | 153.336578 | 0.000819 | 121.444603 | 0.002903 | 4.153175 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H12N2O/c1-5-2-3-6(8)7(10)9-4-5/h2,6H,3-4,8H2,1H3,(H,9,10) | UJHZVUKQQRCFSU-UHFFFAOYSA-N | [C][C][=C][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2] | CC1=CCC(N)C(=O)NC1 | O=C1CCC=CCN1 | C7H12N2O | AAAAAAAAAAAIAAAAAAAAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhBAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgABAAAAgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAEAAAAEAgAAAACAAAAAAAAAAAwAAAAAAAAACA== | 10 | 22 | 10 | 22 | 1 | 0 | 140.089996 | -0.2201 | 55.119999 | 0.456944 | 2 | 2 | 0 | 0.571429 | 7 | 0.00558 | 184.045135 | 0.0007 | 122.12104 | 0.002729 | 3.838855 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C14H21NO/c1-3-11-12(16)13-14(2)8-5-4-6-10(7-9-14)15(11)13/h7,9-11,13H,3-6,8H2,1-2H3 | QWHRJTUHJOBCFB-UHFFFAOYSA-N | [C][C][C][N][C][Branch1][Branch1][C][Ring1][Ring2][=O][C][Branch1][C][C][C][C][C][C][C][Ring1][O][C][=C][Ring1][=Branch2] | CCC1N2C(C1=O)C1(C)CCCCC2C=C1 | O=C1CN2C3C=CC(CCCC3)C12 | C14H21NO | AAAAAAAAAAAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAAECAAgAAAAAAAAAAAAwQAAAgEggACAAAAEAAAAAAAAQAAAAAAAAAAAAAAAgABCAAAAAAIAAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAABAAAAAAACAAAEAAAIAACAA== | 16 | 37 | 18 | 39 | 3 | 0 | 219.160004 | 2.537 | 20.309999 | 0.631629 | 2 | 0 | 1 | 0.785714 | 9 | 2.483241 | 348.644501 | 0.001059 | 179.480438 | 0.006216 | 5.224444 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C13H21NO3/c1-4-11-7-13(5-2)17-10(3)6-12(14-15)9-16-8-11/h2,10-11,13,15H,4,6-9H2,1,3H3 | FIKIYHDVLRQVBP-UHFFFAOYSA-N | [C][C][C][C][O][C][C][Branch1][#C][C][C][Branch1][C][C][O][C][Branch1][Ring2][C][Ring1][O][C][#C][=N][O] | CCC1COCC(CC(C)OC(C1)C#C)=NO | N=C1CCOCCCCOC1 | C13H21NO3 | AAAAIAAAAAAAAAEAAAAAAAIAAAAAAAAAAUAAAIAAAAAAAAAARAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAACQAAAIAEAAAAAAAAAAAAIAAAAAAAEABAAAAAAAIAAAIAAAAAAAAIAIAAAAAAAAgAAAAAAACEAAAAAAAEAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAQACAAAAAAQAAAABQAAAAAAAAAAEAAAAAAAAQAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAQAAAAAAAAA== | 17 | 38 | 17 | 38 | 1 | 0 | 239.149994 | 2.0601 | 51.049999 | 0.432703 | 4 | 1 | 1 | 0.769231 | 9 | 0.112465 | 295.529938 | 0.001055 | 192.650375 | 0.006609 | 5.169631 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H9N3O/c7-6(10)3-1-8-2-4-5(3)9-4/h1,4-5,8-9H,2H2,(H2,7,10) | OOZFWZCAMGSNKV-UHFFFAOYSA-N | [N][C][=Branch1][C][=O][C][=C][N][C][C][N][C][Ring1][#Branch1][Ring1][Ring1] | NC(=O)C1=CNCC2NC12 | C1=CC2NC2CN1 | C6H9N3O | AAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAACAAAAAgEAAAAAAAAAAAAAAAAAAAAAAAAAAEAAABAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAAAEAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAQAAAAAAAAYAAAAAAAAAAACCAAAAAAAAAAAAAAAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAgAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 11 | 20 | 2 | 0 | 139.070007 | -1.7008 | 77.059998 | 0.378828 | 3 | 3 | 1 | 0.5 | 7 | 0.00738 | 211.038467 | 0.000781 | 155.748611 | 0.002856 | 4.708512 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H16N2/c1-4-7-5-6(2)8(9)10(7)3/h6-7,9H,4-5H2,1-3H3 | XPTPVMXUIMDNIS-UHFFFAOYSA-N | [C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=N][N][Ring1][#Branch1][C] | CCC1CC(C)C(=N)N1C | N=C1CCCN1 | C8H16N2 | CAAAAAABAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAIAAAAAAAAAAAAABAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAABAAAAAAAAAAAEQAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAgAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 26 | 10 | 26 | 1 | 0 | 140.130005 | 1.71387 | 27.09 | 0.589536 | 1 | 1 | 1 | 0.875 | 6 | 0.463793 | 142.193024 | 0.000806 | 106.349861 | 0.002712 | 4.133464 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H6N2/c1-6(3-2-4-8)7-5-9-7/h7,9H,1,5H2 | XYNAIJYFWSNVQD-UHFFFAOYSA-N | [C][=C][Branch1][Branch1][C][#C][C][#N][C][C][N][Ring1][Ring1] | C=C(C#CC#N)C1CN1 | C1CN1 | C7H6N2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAgAAAAAABAAAAAAABAAAAAAAAAAAAACAAABAAIAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAFgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA== | 9 | 15 | 9 | 15 | 1 | 0 | 118.050003 | 0.04138 | 45.73 | 0.390077 | 2 | 1 | 1 | 0.285714 | 8 | 0.004272 | 219.526276 | 0.000636 | 101.611267 | 0.002459 | 4.870233 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C15H20N2/c1-4-11-13-12(8-15(11,3)5-2)17-9-10-6-7-16-14(10)13/h1,6-7,11-13,16-17H,5,8-9H2,2-3H3 | ULJNRFGELILUCK-UHFFFAOYSA-N | [C][C][C][Branch1][C][C][C][C][N][C][C][=C][Branch1][=Branch1][N][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C][Ring1][=N][C][#C] | CCC1(C)CC2NCC3=C(NC=C3)C2C1C#C | c1cc2c([nH]1)C1CCCC1NC2 | C15H20N2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAQAACAAAAAAAAAAAAAAAACAAAAgAAAAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhAAAAIAAAoAAAAAAAAQAAEAAAAAAAAAAAAAAAAAACEAAAAAIAEAAAAAAAAgAAAAAEgAAEAAAAAQAAAAAAAAAAAAAAAAAABAAAAAABAAAAAAAAAAAhAAAABAAAAAAAAAAAAACAAAAAAAMAAAACAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAABAAAAAAAAAAAAgAAAAAQAAAgAAAACAAAAAAAAAAAAAAAAAAAAABA== | 17 | 37 | 19 | 39 | 3 | 1 | 228.160004 | 2.6395 | 27.82 | 0.71055 | 1 | 2 | 1 | 0.6 | 10 | 2.298581 | 467.511536 | 0.00111 | 182.689713 | 0.006835 | 5.128205 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C20H12Br2/c21-19-13-7-1-2-8-14(13)20(22,17-11-5-3-9-15(17)19)18-12-6-4-10-16(18)19/h1-12H | CNDDGRGWKZZDNC-UHFFFAOYSA-N | [Br][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Br][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | BrC12c3ccccc3C(Br)(c3ccccc31)c1ccccc12 | c1ccc2c(c1)C1c3ccccc3C2c2ccccc21 | C20H12Br2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAEAAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAQAAAAAAAACAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAABAAAAAAAAAAAA== | 22 | 34 | 26 | 38 | 6 | 3 | 409.929993 | 5.687 | 0 | 0.41675 | 0 | 0 | 0 | 0.1 | 8 | 3,708.040771 | 732.811829 | 0.00197 | 100.634262 | 0.0065 | 3.15132 | 795-42-6 | 795-42-6;9,10(1',2')-Benzenoanthracene, 9,10-dibromo-9,10-dihydro-;9,10[1',2']-Benzenoanthracene, 9,10-dibromo-9,10-dihydro-;NSC122708 | NIST_Full | 0train
|
||||
InChI=1S/C7H12N2/c1-3-6-9(2)7-4-5-8/h4,7H,3,6H2,1-2H3 | OTICQFBADZDATP-UHFFFAOYSA-N | [C][C][C][N][Branch1][C][C][C][=C][C][#N] | CCCN(C)C=CC#N | C7H12N2 | AAAgAAAAAAAAAAEAAAAAAAAAACAAAAAAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAgAAAAAAAAAAAAAABABAAAAAAAAAAAAAAABABAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAA== | 9 | 21 | 8 | 20 | 0 | 0 | 124.099998 | 1.36548 | 27.030001 | 0.531102 | 2 | 0 | 3 | 0.571429 | 7 | 0.003703 | 121.368065 | 0.000616 | 92.7649 | 0.002294 | 3.551553 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C11H19N3O3/c1-3-7-11(17-4-8(12)14-7)5-16-10(15)6(2)9(11)13/h6-7,9H,3-5,13H2,1-2H3,(H2,12,14) | JSSDBRSUJIFIJB-UHFFFAOYSA-N | [C][C][C][N][C][=Branch1][C][=N][C][O][C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][Ring1][Branch2][N] | CCC1NC(=N)COC11COC(=O)C(C)C1N | N=C1COC2(CCC(=O)OC2)CN1 | C11H19N3O3 | AAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAQCAABAAAAAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAEAAKQAABABAEAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAAAAAAAAAAEAAIAAAAAAAAAAAAAoAAAAAEgAAAAAAAAQAAAAAAAAIAEAAAAAAAQAAAAAAAAAAACAAAAAAAAAAABCAAIAAAACAAGAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAACAAAQAAAAAAQAA== | 17 | 36 | 18 | 37 | 2 | 0 | 241.139999 | -0.37893 | 97.43 | 0.543685 | 5 | 3 | 1 | 0.818182 | 11 | 0.378994 | 338.853363 | 0.001185 | 228.199493 | 0.007068 | 5.659201 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C13H19N3O/c1-6-11(16(4)5)13-8-10(15-9(3)14)12(7-2)17-13/h2,8,11H,6H2,1,3-5H3,(H2,14,15) | KTPFNGQUGGWPRV-UHFFFAOYSA-N | [C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][Branch1][#Branch1][N][=C][Branch1][C][C][N][=C][Branch1][Ring2][O][Ring1][=Branch2][C][#C] | CCC(N(C)C)C1=CC(N=C(C)N)=C(O1)C#C | c1ccoc1 | C13H19N3O | AgIEAAAAAAAAAAEAAAAEAAEQAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABAAQAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAgIAAAABAAAAAAEABAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAgCAAAACAAAAAAAAEAAAAACAAIAAAAAAgAAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAQAAAAAAAAAAAAEAAAAEAAAQIAAgAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgCAAAAQAAAAAAAAAAAAAAAAAAAAAA== | 17 | 36 | 17 | 36 | 1 | 1 | 233.149994 | 2.2822 | 54.759998 | 0.4929 | 3 | 1 | 4 | 0.461538 | 12 | 0.03039 | 440.007324 | 0.001137 | 185.823792 | 0.006238 | 4.11961 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H11NO2/c1-7(2)6(9)5-4(10-5)3-8-7/h4-5,8H,3H2,1-2H3 | AGMCXHZRMCFJGI-UHFFFAOYSA-N | [C][C][Branch1][C][C][N][C][C][O][C][Ring1][Ring1][C][Ring1][Branch2][=O] | CC1(C)NCC2OC2C1=O | O=C1CNCC2OC12 | C7H11NO2 | AAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAABAAAAAAAAgAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAACAAiAAAAAEgAAAAEAAAQAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 141.080002 | -0.2953 | 41.630001 | 0.471006 | 3 | 1 | 0 | 0.857143 | 7 | 0.009666 | 188.045135 | 0.00068 | 139.817032 | 0.002749 | 4.533463 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H13N3O/c1-8-5-4(3-9-7)6(5)10-2/h3-6,8H,7H2,1-2H3 | UTIGGGHXGYQYLE-UHFFFAOYSA-N | [C][N][C][C][Branch1][Ring1][O][C][C][Ring1][Branch1][C][=N][N] | CNC1C(OC)C1C=NN | C1CC1 | C6H13N3O | AAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAIAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAgAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAEAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAACAABQAAAAAAAAAAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 143.110001 | -0.8363 | 59.639999 | 0.307616 | 4 | 2 | 3 | 0.833333 | 8 | 0.005044 | 126.95462 | 0.000644 | 121.691338 | 0.002649 | 4.841732 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H10O/c1-7-3-4-9(10)6-8(2)5-7/h3-5H,2,6H2,1H3 | WKQXYBDDLBUOEE-UHFFFAOYSA-N | [C][C][=C][C][=Branch1][C][=C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2] | CC1=CC(=C)CC(=O)C=C1 | C=C1C=CC=CC(=O)C1 | C9H10O | AAAAAAgAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAgAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAACAAAAAAAAAAAAAAAAAAAAEAAAAgAAAAAAAAAAAAAAAAAAAAgAAAAAAAIAAAAAAAACAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 134.070007 | 2.0179 | 17.07 | 0.495011 | 1 | 0 | 0 | 0.222222 | 6 | 0.013446 | 231.112823 | 0.000715 | 79.679703 | 0.002695 | 3.404659 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H15N3/c1-7(9-2)5(6(7)8)4-3-10-4/h4-6,9-10H,3,8H2,1-2H3 | WGQXILKNXYEDTI-UHFFFAOYSA-N | [C][N][C][Branch1][C][C][C][Branch1][C][N][C][Ring1][Branch1][C][C][N][Ring1][Ring1] | CNC1(C)C(N)C1C1CN1 | C1CC1C1CN1 | C7H15N3 | AAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAggAAAAAEgAAAAAAAAQIAAAAAQAIAAAEAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAQAEAAAAAAAAAAAIAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 25 | 11 | 26 | 2 | 0 | 141.130005 | -1.1066 | 59.990002 | 0.427482 | 3 | 3 | 2 | 1 | 6 | 0.019244 | 154.930206 | 0.000699 | 134.993713 | 0.002695 | 5.013486 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H8N2O2/c1-10-6-2-5-3-7(5)8(6)4-9/h2,4-5H,3H2,1H3 | CHQSVZWYWPSMJD-UHFFFAOYSA-N | [C][O][C][=C][C][C][N][Ring1][Ring1][N][Ring1][=Branch1][C][=O] | COC1=CC2CN2N1C=O | C1=CC2CN2N1 | C6H8N2O2 | AAAACAAAAAAAAAACABAABAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAAAAIAAAAAAQAAAAAAAAAAgAAAAAAAAAAQEDAAAAAAAAAAAAQAAgAAAAAAgAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAgAAAAAAAAAAAAAACAAAAAAAAAAAAA== | 10 | 18 | 11 | 19 | 2 | 0 | 140.059998 | -0.4546 | 32.549999 | 0.384278 | 3 | 0 | 2 | 0.5 | 9 | 0.005301 | 201.9245 | 0.000661 | 170.58194 | 0.002742 | 5.232728 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H15NO/c1-3-7(2)6-9-5-4-8/h6H,3-5,8H2,1-2H3 | BJTBFSYDWOMDRL-UHFFFAOYSA-N | [C][C][C][Branch1][C][C][=C][O][C][C][N] | CCC(C)=COCCN | C7H15NO | ACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAQAAAAAAAADAAAAABEAAAAAAAAAAAIAAAAAAAAAAAAAAAAQAAAAAAAAAAAAgAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAACAAAAAAAAAAAAEAAAAA== | 9 | 24 | 8 | 23 | 0 | 0 | 129.119995 | 1.2755 | 35.25 | 0.458083 | 2 | 1 | 4 | 0.714286 | 7 | 0.558514 | 88.916939 | 0.000761 | 79.323555 | 0.002274 | 3.304826 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C6H10N2O/c1-6(3-9-6)5-2-7-4-8-5/h4-5H,2-3H2,1H3,(H,7,8) | FJEWFOZQGCWHLI-UHFFFAOYSA-N | [C][C][Branch1][Branch1][C][O][Ring1][Ring1][C][C][N][=C][N][Ring1][Branch1] | CC1(CO1)C1CN=CN1 | C1=NCC(C2CO2)N1 | C6H10N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAABAAAAAAQAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAogAAAAEgAAAAAAABQAAAAAAAAAAAAAAAAAAQAAAAAABAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAQAAAAAQAAAAAAAAAAA== | 9 | 19 | 10 | 20 | 2 | 0 | 126.080002 | -0.2246 | 36.919998 | 0.49285 | 3 | 1 | 1 | 0.833333 | 7 | 0.005508 | 143.136856 | 0.000706 | 129.104752 | 0.002437 | 4.951127 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H15N3O2/c1-4-7-9(13-16)8-10(5-2)14(6-3)11(12)15/h2,10,16H,6,8H2,1,3H3,(H2,12,15) | RVFUKFUSJMPDMX-UHFFFAOYSA-N | [C][C][N][Branch1][#C][C][Branch1][#Branch2][C][C][=Branch1][Ring1][=N][O][C][#C][C][C][#C][C][Branch1][C][N][=O] | CCN(C(CC(=NO)C#CC)C#C)C(N)=O | C11H15N3O2 | AgAAAQAAAAAAAAEIAAAAAAAQABAAAAAIAAAAAAAAAAAAAAAAQAAAAAAAgIAAAAEAAAAAAAAAIAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAIAAAAAAAAAAAAIAAAABAAAAAAAACARAACAAQAkAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAJAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEQAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 16 | 31 | 15 | 30 | 0 | 0 | 221.119995 | 0.6324 | 78.919998 | 0.315922 | 3 | 2 | 4 | 0.454545 | 12 | 0.009952 | 370.916473 | 0.000854 | 194.961136 | 0.005678 | 4.554204 | GDB17_50M_Random_Sample_100k | 0train
|
|||||||
InChI=1S/C7H14O/c1-3-4-5-7(2)6-8/h6-7H,3-5H2,1-2H3 | BHVGMUDWABJNRC-UHFFFAOYSA-N | [C][C][C][C][C][Branch1][C][C][C][=O] | CCCCC(C)C=O | C7H14O | AgAAAAAAQAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAAAABAAAAABAAAAAIAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA== | 8 | 22 | 7 | 21 | 0 | 0 | 114.099998 | 2.0116 | 17.07 | 0.510821 | 1 | 0 | 4 | 0.857143 | ##TITLE=Hexanal, 2-methyl-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=CARL DJERASSI DEPT OF CHEM STANFORD UNIV STANFORD CALIF 94305
##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=925-54-2
##$NIST MASS SPEC NO=46329
##MOLFORM=C7 H14 O
##MW=114
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=27
##LASTX=114
##FIRSTY=1485
##MAXX=114
##MINX=27
##MAXY=9999
##MINY=99
##NPOINTS=22
##PEAK TABLE=(XY..XY)
27,1485 28,396 29,1881 30,99
39,1089 40,99 41,2772 42,396
43,8019 44,297 53,198 55,891
56,297 57,2475 58,9999 59,396
71,594 72,594 81,198 85,495
97,198 114,198
##END= | 4 | 0.291097 | 59.407166 | 0.000738 | 54.264664 | 0.00198 | 2.831605 | 925-54-2 | 2-Methylhexanal;925-54-2;2-Methylhexanal;EINECS 213-118-4;Hexanal, 2-methyl- | 2-Methylhexanal | NIST_Full | 0train
|
|||
InChI=1S/C11H11ClN4S/c1-6-8-9(7(2)17-16-10(8)12)14-4-3-5-15-11(6)13/h3-5,13-14H,1-2H3 | BZARZAJOHHYRJQ-UHFFFAOYSA-N | [C][C][=C][N][C][=C][C][=N][C][=Branch1][C][=N][C][Branch1][C][C][=C][Ring1][O][C][Branch1][C][Cl][=N][S][Ring1][S] | CC1=C2NC=CC=NC(=N)C(C)=C2C(Cl)=NS1 | N=c1cc2cnscc-2[nH]cccn1 | C11H11ClN4S | AAAAAAAAAAAAAAAAABAABABAAAgAAAAAAAAAAAAAABAAAAAAAAAIAgAACAAAAAAEAAAAAAAAAAABAAAAAAAAAAQAAAAAAAIAAABAAACAAAAAAAAACAAAAIAQAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAABAAAAAAAAAEABAAAAAAAAAEAAAAAAAACAAAAAAAAAAAAAAAAAAACAgAAAAEAAAYAAAAAAAAAAAAAAAAAAAEAgAgAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 28 | 18 | 29 | 2 | 0 | 266.040009 | 2.84511 | 65.419998 | 0.770023 | 4 | 2 | 0 | 0.181818 | 13 | 0.06153 | 630.063599 | 0.001123 | 232.546753 | 0.006704 | 4.132309 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H9NO2/c1-3-5-4-2-7(4,10)6(9)8(3)5/h3-5,10H,2H2,1H3 | QANJNCPMZSIYLS-UHFFFAOYSA-N | [C][C][C][C][C][C][Ring1][Ring1][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch2][Ring1][Branch2] | CC1C2C3CC3(O)C(=O)N12 | O=C1C2CC2C2CN12 | C7H9NO2 | AAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAICAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAQAAAAAAAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAAgAAAAAAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAABABAAAAAAAAAAAAAAAAACAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 12 | 21 | 3 | 0 | 139.059998 | -0.6497 | 40.310001 | 0.452942 | 2 | 1 | 0 | 0.857143 | 8 | 0.021231 | 239.760605 | 0.000706 | 165.555634 | 0.00288 | 5.005223 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H9N3O3S/c1-7-11-12(6-10-16(7,14)15)9(13)5-4-8-2-3-8/h6,8H,2-3H2,1H3 | HCPLYSGACGLGQR-UHFFFAOYSA-N | [C][C][=N][N][Branch1][#Branch2][C][=N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1] | CC1=NN(C=NS1(=O)=O)C(=O)C#CC1CC1 | O=C(C#CC1CC1)N1C=NS(=O)(=O)C=N1 | C9H9N3O3S | AAAAAAAAAAQAAAAABIAAAAAAAAAAAAAAAIAAAAAAAAACAAAAAAAAAAAAAAAAAAgEAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAADAAABAAAAAAAAAAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAECAAIAAAAAAAAAAAAgAAIAAAgAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAAAAAAAAACAAIAAAAAAAABAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAACAAAAAEAAAEAAAAAAAAAAAAAAAAAAAAAgAAAAggAAAAAEIAAAAAACAAAAAAAA== | 16 | 25 | 17 | 26 | 2 | 0 | 239.039993 | -0.0665 | 79.169998 | 0.555064 | 4 | 0 | 0 | 0.444444 | 15 | 0.010059 | 546.28363 | 0.000924 | 256.398987 | 0.005738 | 4.311999 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H11NO2/c9-2-4-7-3-1-5(10-7)6(3)8-4/h3-9H,1-2H2 | TVLGBBSNBFNBAE-UHFFFAOYSA-N | [O][C][C][N][C][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][O][Ring1][Branch1] | OCC1NC2C3CC2C1O3 | C1NC2C3CC2C1O3 | C7H11NO2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAgAAAAAAQAAAAIAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAIAAAAAAAAAAgAAAAEAAAAAAAACAAQAAA== | 10 | 21 | 12 | 23 | 4 | 0 | 141.080002 | -0.8936 | 41.490002 | 0.497328 | 3 | 2 | 1 | 1 | 6 | 0.491753 | 172.989044 | 0.000822 | 147.591476 | 0.002997 | 5.974169 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H10O2/c1-2-3-5-7(9-5)4(2)8-6(3)10-8/h2-8H,1H3 | FKFCJFOQKOUVIO-UHFFFAOYSA-N | [C][C][C][C][O][C][Ring1][Ring1][C][Ring1][=Branch1][C][O][C][Ring1][Branch2][Ring1][Ring1] | CC1C2C3OC3C1C1OC21 | C1C2C3OC3C1C1OC21 | C8H10O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAQAAAAAAAAAABAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAgAABAAAAAAAAAAAAAAAAA== | 10 | 20 | 13 | 23 | 4 | 0 | 138.070007 | 0.4169 | 25.059999 | 0.453027 | 2 | 0 | 0 | 1 | 6 | 0.150358 | 177.303131 | 0.000837 | 66.529327 | 0.002097 | 5.510544 | GDB10_2.2M_Full | 0train
|
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