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