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stringclasses 42
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class label 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C14H27NO2/c1-4-14-6-8-15-7-5-9-17-12(10-11(14)2)13(14,3)16/h11-12,15-16H,4-10H2,1-3H3 | QZHLWVILPWPKKJ-UHFFFAOYSA-N | [C][C][C][C][C][N][C][C][C][O][C][Branch1][=Branch1][C][C][Ring1][O][C][C][Ring1][=N][Branch1][C][C][O] | CCC12CCNCCCOC(CC1C)C2(C)O | C1CNCCC2CCC(C2)OC1 | C14H27NO2 | AAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAACAAAAAAAAAgAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAEAAAEAAAACAQAAAAAgQAAAAEgAAAQAAAAQAAAAABAQAAAAAAEAAAAAAAAAABAAQADAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAABAAAAAgAAAAAAAAAAAAAAAAEAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAQAAA== | 17 | 44 | 18 | 45 | 2 | 0 | 241.199997 | 1.9422 | 41.490002 | 0.736998 | 3 | 2 | 1 | 1 | 9 | 1.688338 | 266.947815 | 0.001203 | 179.062149 | 0.006575 | 5.508867 | GDB17_50M_Random_Sample_100k | 0train
|
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InChI=1S/C7H8O3/c1-5-4-7(9)6(8)2-3-10-5/h2-3,7,9H,1,4H2 | RYMKGWIQPNJEMJ-UHFFFAOYSA-N | [O][C][C][C][=Branch1][C][=C][O][C][=C][C][Ring1][Branch2][=O] | OC1CC(=C)OC=CC1=O | C=C1CCC(=O)C=CO1 | C7H8O3 | AAAAAAgAAAEAAAQAACgAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAABAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAACABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 18 | 10 | 18 | 1 | 0 | 140.050003 | 0.3641 | 46.529999 | 0.52821 | 3 | 1 | 0 | 0.285714 | 7 | 0.00692 | 193.027893 | 0.000726 | 126.699249 | 0.002692 | 4.530137 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H11NO/c1-7-4-3-5-8(2)9(7)6-10/h3-4,6,8H,1,5H2,2H3 | LKPSWJZQCWOKHP-UHFFFAOYSA-N | [C][C][C][C][=C][C][=Branch1][C][=C][N][Ring1][#Branch1][C][=O] | CC1CC=CC(=C)N1C=O | C=C1C=CCCN1 | C8H11NO | AAAACAgAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAABAAAAAAAAABAAAAABAAAAAAEAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAQAAgAAAABAgAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAAAAAAEIAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 137.080002 | 1.3069 | 20.309999 | 0.498807 | 1 | 0 | 1 | 0.375 | 8 | 0.006414 | 183.696609 | 0.000737 | 111.571922 | 0.00266 | 4.413075 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H10N2O2/c1-10-6(7)8(4-9)5-2-3-5/h4-5,7H,2-3H2,1H3 | NSOBOPAAFWXIEJ-UHFFFAOYSA-N | [C][O][C][=Branch1][C][=N][N][Branch1][Ring1][C][=O][C][C][C][Ring1][Ring1] | COC(=N)N(C=O)C1CC1 | C1CC1 | C6H10N2O2 | AAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAADAAAAAAAAAAAAAAAAAAKACAAAAAgAAAAACAAAAAEAAAAAAAAAAAAAQAAgEAAAAAgAAAAAAIQAAAAAABQAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 142.070007 | 0.18837 | 53.389999 | 0.339662 | 3 | 1 | 2 | 0.666667 | 9 | 0.004455 | 153.826813 | 0.000649 | 133.444595 | 0.002492 | 3.58903 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H17NO/c1-6(2)7-5-10-8(7)4-9-3/h6-9H,4-5H2,1-3H3 | LMUCLTFLPMFEGJ-UHFFFAOYSA-N | [C][N][C][C][O][C][C][Ring1][Ring2][C][Branch1][C][C][C] | CNCC1OCC1C(C)C | C1COC1 | C8H17NO | AgAAAAAAAAAAAAMACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAIAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAEAAAAAAAAAAAAAAAAAABAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAgACAAAAAAAAA== | 10 | 27 | 10 | 27 | 1 | 0 | 143.130005 | 0.8768 | 21.26 | 0.632869 | 2 | 1 | 3 | 1 | 7 | 0.005822 | 103.43071 | 0.000644 | 97.062149 | 0.002603 | 3.744684 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H10N2O2/c7-4-1-8-10-2-3-5(4)6(3)9/h1,3-6,9H,2,7H2 | KCDKKWYHAUPNPY-UHFFFAOYSA-N | [N][C][C][=N][O][C][C][C][Branch1][C][O][C][Ring1][=Branch2][Ring1][Ring2] | NC1C=NOCC2C(O)C12 | C1=NOCC2CC2C1 | C6H10N2O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAAAAAAQAAAAAABAAAAAEAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAABBAAAAAAAEABAAAAAAAAAAAAAAAAAAAAIAAAAgAAEAJAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 11 | 21 | 2 | 0 | 142.070007 | -1.0634 | 67.839996 | 0.452568 | 4 | 2 | 0 | 0.833333 | 7 | 0.008984 | 171.130753 | 0.000628 | 145.634079 | 0.002777 | 5.458428 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C10H14/c1-2-10-6-5-7-8(10)3-4-9(7)10/h2,7-9H,1,3-6H2 | MVEREWHGVQYKFY-UHFFFAOYSA-N | [C][=C][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Branch2][Ring1][Branch1] | C=CC12CCC3C1CCC23 | C1CC2C3CCC2C13 | C10H14 | AAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAwAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAEAAEAAAAIAAAAACAAAAAAQAAAAQAAAAAAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 12 | 26 | 5 | 0 | 134.110001 | 2.6086 | 0 | 0.483472 | 0 | 0 | 1 | 0.8 | 6 | 0.209015 | 180.214996 | 0.000846 | 54.094738 | 0.002392 | 4.972998 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H7N3O2/c9-6-5-3-4-1-2-7(4)8(5)10/h3,9-10H,1-2H2 | HWTJWJXPNWVASG-UHFFFAOYSA-N | [O][N][=C][C][=C][C][C][N][Ring1][Ring2][N][Ring1][#Branch1][O] | ON=C1C=C2CCN2N1O | N=c1cc2n([nH]1)CC2 | C5H7N3O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAIAAAAAEAAAAAAgAgAAAAECAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAAAAAAABAAQAAAAAAAAAAAAAABAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACACAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 11 | 18 | 2 | 1 | 141.050003 | -0.6271 | 62.68 | 0.286931 | 5 | 2 | 0 | 0.4 | 8 | 0.005632 | 322.124329 | 0.000707 | 167.486053 | 0.002775 | 4.429082 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H8N2O/c10-7-2-1-6-3-8-5-9(6)4-7/h3,5H,1-2,4H2 | QJABUYIVBNGBRD-UHFFFAOYSA-N | [O][=C][C][C][C][=C][N][=C][N][Ring1][Branch1][C][Ring1][=Branch2] | O=C1CCC2=CN=CN2C1 | O=C1CCc2cncn2C1 | C7H8N2O | AQAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAECQAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAACAAEAACAAAAAAIAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAABACAAAAAAAAAAAAAAA== | 10 | 18 | 11 | 19 | 2 | 1 | 136.059998 | 0.3984 | 34.889999 | 0.517051 | 3 | 0 | 0 | 0.428571 | 8 | 0.005422 | 264.324738 | 0.000691 | 144.578674 | 0.002852 | 3.273056 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H18N2O2/c1-11-3-2-7(8(12)5-11)4-9(14)10(15)13-6-11/h2-3,7-9,14H,4-6,12H2,1H3,(H,13,15) | VRZOVXFSXLKMKZ-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][N][C][Branch1][=C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][Ring1][N][C][=C][Ring1][=C] | CC12CC(N)C(CC(O)C(=O)NC1)C=C2 | O=C1CCC2C=CC(CC2)CN1 | C11H18N2O2 | AAAAAAAAAAGAAAAAAAQEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAAAAAAAIAIAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAgBBAAAEgAACAAgAAQAAAAAAAAIAIAAAAAAAAAABAIABAAQAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAEAAAAEAgAAAAAAAAAAAAAAAAAQACAAAAAAAA== | 15 | 33 | 16 | 34 | 3 | 0 | 210.139999 | -0.2231 | 75.349998 | 0.483683 | 3 | 3 | 0 | 0.727273 | 10 | 0.172286 | 313.709778 | 0.001097 | 176.725555 | 0.005439 | 6.118334 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H16N4O2/c1-9-3-11(6-16,15-10(9,2)4-12)7(17)8(13)14-5-9/h6-7,15,17H,3,5H2,1-2H3,(H2,13,14) | HXRCZKMJDIKKAZ-UHFFFAOYSA-N | [C][C][C][C][Branch1][#Branch2][N][C][Ring1][Branch1][Branch1][C][C][C][#N][Branch1][Ring1][C][=O][C][Branch1][C][O][C][=Branch1][C][=N][N][C][Ring1][S] | CC12CC(NC1(C)C#N)(C=O)C(O)C(=N)NC2 | N=C1CC2CC(CN1)CN2 | C11H16N4O2 | AAAAAAAAAAAAAAAAAAAAAAAAAIEAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAABCABAAAAAAAAAAAABAQAACAAAAABAAABABAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAQAAAAAEAAAAAAIAAAAAAQAAgAAAAAMgAAAAAAAAQAAAAAAAAAAAAEAAAAAAAAAAIABAAAAAAAAAAAAAAAABABACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAABAIAAABAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAACAAAAAAAAAAAAA== | 17 | 33 | 18 | 34 | 2 | 0 | 236.130005 | -0.85265 | 109 | 0.44324 | 5 | 4 | 1 | 0.727273 | 10 | 0.650562 | 431.677582 | 0.0012 | 231.222534 | 0.006598 | 6.397802 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H11NO2/c1-3-9-6-4-10-7(6,2)5-8/h6H,3-4H2,1-2H3 | JQZVVMGHRFXPLS-UHFFFAOYSA-N | [C][C][O][C][C][O][C][Ring1][Ring2][Branch1][C][C][C][#N] | CCOC1COC1(C)C#N | C1COC1 | C7H11NO2 | AAAAAAAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEABACAAAAAAAAAAAAAAABAAAAAgAAAAAAAAACAAAAAAEAAAAAAAAAAAAAAAAoAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAAABAAAAAAACAQAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAEAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 141.080002 | 0.70398 | 42.25 | 0.568212 | 3 | 0 | 2 | 0.857143 | 5 | 0.009721 | 163.479263 | 0.000651 | 134.00325 | 0.002714 | 4.410253 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H21N3O/c1-11(2)8-4-5-14-10(11)12(3)9(16-7-13)6-15(8)12/h7-10,13-14H,4-6H2,1-3H3 | XHZJBMIUCFQBDB-UHFFFAOYSA-N | [C][C][C][Branch2][Ring1][Ring1][C][N][Ring1][Ring2][C][C][C][N][C][Ring1][=Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C][=N] | CC12C(CN1C1CCNC2C1(C)C)OC=N | C1CC2CC(N1)C1CCN21 | C12H21N3O | AAAAAAAAAAIAAAAAABAAAAQAAAAAAAAAAgAhAAAAAAIAAAAAAAACEQAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAgAAAgAAAAAAAAAACAAAAAAAAAAADAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAMgAAAAAAAAQAQAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAICAAAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAQAAAAAEAAAA== | 16 | 37 | 18 | 39 | 3 | 0 | 223.169998 | 0.82327 | 48.349998 | 0.538145 | 4 | 2 | 2 | 0.916667 | 9 | 1.58652 | 330.225555 | 0.001044 | 221.751862 | 0.005996 | 6.197225 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H16N2O4/c1-6-11-7(2-12-6)4-16-5-17-10(15)9(11)13-3-8(11)14/h6-7,9,12-13H,2-5H2,1H3 | GFZVOCXVVNHLJZ-UHFFFAOYSA-N | [C][C][N][C][C][C][O][C][O][C][=Branch1][C][=O][C][N][C][C][=Branch1][C][=O][C][Ring1][S][Ring1][=N][Ring1][=Branch1] | CC1NCC2COCOC(=O)C3NCC(=O)C123 | O=C1OCOCC2CNCC23C(=O)CNC13 | C11H16N2O4 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAEAAAQAAABAIAQAAAAAAAAAAAAAAAAAABAEAAAAAAIAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAEAAoAAAAAAAAAAAAAgAAAKAEgAAAAAAAAQAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACAAAAAAIAAAABAgAAAAAAAAAAAAAAAAAAAIAAABAAAAAABAAAAAAAAAAAAAAAAAIAAAAAAEAAAAAAAAAEAAAAAAgAAAoAAAAAAAAACACAAAAAAAAAAAAAAAAAAAAA== | 17 | 33 | 19 | 35 | 3 | 0 | 240.110001 | -1.3475 | 76.660004 | 0.509968 | 6 | 2 | 0 | 0.818182 | 11 | 1.32665 | 372.482941 | 0.001119 | 237.369415 | 0.006815 | 5.518775 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C10H15BrN4O2/c1-7(12)15(3-4-16)6-8-5-9(11)14(2)10(17)13-8/h5,12,16H,3-4,6H2,1-2H3 | RMWYILOUOPKBNA-UHFFFAOYSA-N | [C][N][C][Branch1][C][Br][=C][C][Branch1][=N][C][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][=N][=N][C][Ring1][#C][=O] | CN1C(Br)=CC(CN(CCO)C(C)=N)=NC1=O | O=c1nccc[nH]1 | C10H15BrN4O2 | AAAAGAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAQCAAAACAAAAAAAABAAAAAAAACAAAAABAAAAAAAAAAAEAEAAAAAAAAAAIAAAAAAAAAAAAkCAAAAAASAAAAAAAAEAAAAAAIAAAAAEgAAAAAAAQAAAAACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAABAAAAAAAACAAAAAAAAAAACAAAAAAABAAAAAAAAAAAQAAAAAAAAAIAAAAAAAgAAAAoAAAAAAAAAAoAAAAAAAAAAAAAAAAA== | 17 | 32 | 17 | 32 | 1 | 1 | 302.040009 | 0.33427 | 82.209999 | 0.477105 | 5 | 2 | 4 | 0.5 | 13 | 0.023675 | 471.863983 | 0.000986 | 256.83609 | 0.006787 | 3.368184 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H6N2O/c1-2-4-5(8)7-3-6-4/h3H,2H2,1H3 | GBYHAGHJZGCUKZ-UHFFFAOYSA-N | [C][C][C][=N][C][=N][C][Ring1][Branch1][=O] | CCC1=NC=NC1=O | O=C1C=NC=N1 | C5H6N2O | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAQAAABAAIAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAABAAAAAAAAAAAABAEAAAAAAAAgAAAAIBAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 8 | 14 | 8 | 14 | 1 | 0 | 110.050003 | 0.4059 | 41.790001 | 0.48152 | 2 | 0 | 1 | 0.4 | 7 | 0.00421 | 169.267487 | 0.000615 | 120.7649 | 0.001992 | 3.565487 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H8N2O/c1-4-5(2)7-6(3)10-9-8-7/h4H,1-2H2,3H3 | AJHDARNLLGVCEY-UHFFFAOYSA-N | [C][C][=C][Branch1][=Branch1][N][=N][O][Ring1][Branch1][C][=Branch1][C][=C][C][=C] | CC1=C(N=NO1)C(=C)C=C | c1conn1 | C7H8N2O | AAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAQAAAAAABAAAAAAIEAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAAEAAABCAAAAAAAAAAAAAAAAAIAAAIAIAAAAAAAAAAgAAAAAAACQAAAAAAAAAEAAAAAAAgAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 18 | 10 | 18 | 1 | 1 | 136.059998 | 1.57722 | 38.919998 | 0.579152 | 3 | 0 | 2 | 0.142857 | 7 | 0.005301 | 262.324738 | 0.000675 | 101.745346 | 0.002739 | 4.053444 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H6N2O2/c1-5-6(2-7,3-9)8(5)4-10/h3-5H,1H3 | OMEMSUXAXTTWAH-UHFFFAOYSA-N | [C][C][N][Branch1][Ring1][C][=O][C][Ring1][Branch1][Branch1][Ring1][C][=O][C][#N] | CC1N(C=O)C1(C=O)C#N | C1CN1 | C6H6N2O2 | AAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAABAAgBABAAAAAABAAAAAAAABQAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAQABgAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAgAAAAAEBAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAA== | 10 | 16 | 10 | 16 | 1 | 0 | 138.039993 | -0.69182 | 60.939999 | 0.374468 | 3 | 0 | 2 | 0.5 | 7 | 0.547889 | 220.277924 | 0.000862 | 152.954376 | 0.002741 | 5.115843 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H26/c1-9(11(3,4)5)10(2)12(6,7)8/h9-10H,1-8H3 | NXZMBOYMQLHOPD-UHFFFAOYSA-N | [C][C][Branch1][=N][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C] | CC(C(C)C(C)(C)C)C(C)(C)C | C12H26 | AgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAACAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 12 | 38 | 11 | 37 | 0 | 0 | 170.199997 | 4.3508 | 0 | 0.548567 | 0 | 0 | 1 | 1 | 5 | 0.322227 | 113.097748 | 0.000837 | 26.754887 | 0.002061 | 3.153549 | 2,2,3,4,5,5-hexamethylhexane;Hexane, 2,2,3,4,5,5-hexamethyl-, (meso)- | 2,2,3,4,5,5-hexamethylhexane | NIST_Full | 0train
|
|||||
InChI=1S/C9H14O/c1-3-5-9-8(2)6-4-7-10-9/h3,9H,1-2,4-7H2 | BDQZBVTZSPERQF-UHFFFAOYSA-N | [C][=C][C][C][O][C][C][C][C][Ring1][=Branch1][=C] | C=CCC1OCCCC1=C | C=C1CCCOC1 | C9H14O | AAAAAAgAAAAAAAEAAAAAAEAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAgAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAEEAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAkACAAAAAAAAABAABAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 138.100006 | 2.2977 | 9.23 | 0.531878 | 1 | 0 | 2 | 0.555556 | 6 | 0.007122 | 137.663696 | 0.000702 | 91.019547 | 0.002718 | 3.755004 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H19N3O2S/c1-6-2-8-10(6)11-7(5-17(12,15)16)3-13-4-9(11)14-8/h6-9,13-14H,2-5H2,1H3,(H2,12,15,16) | GKQPHYULQCRSSX-UHFFFAOYSA-N | [C][C][C][C][N][C][C][N][C][C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][O][=C][Ring1][S][Ring1][=C] | CC1CC2NC3CNCC(CS(N)(=O)=O)C3=C12 | C1CC2=C3CCC3NC2CN1 | C11H19N3O2S | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAEAAAAAAAAAAIAAAAAAAAAAAgAAAAAAABAAABAAAAAAAAAABAAAAAAAAAAAAAEAAAQAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAABAAgAAAAAAAAQAAAAAACAYAAAAAAAIAAAAAAIAAAAQADAAAAAAgAAAABAAAAAAAAAAAEQAABAAAAAAAAgAAAAAAAAAAACACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAA== | 17 | 36 | 19 | 38 | 3 | 0 | 257.119995 | -0.8289 | 84.220001 | 0.563881 | 4 | 3 | 2 | 0.818182 | 12 | 1.616314 | 471.108215 | 0.001206 | 232.957626 | 0.006842 | 4.952072 | GDB17_50M_Random_Sample_100k | 0train
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InChI=1S/C11H9N3OS2/c1-5-3-4-7(16-5)9-13-8-10(14-9)12-6(2)17-11(8)15/h3-4H,1-2H3,(H,13,14) | XJINQUJNWQVATR-UHFFFAOYSA-N | [C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=N][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=Branch1][C][=O][S][C][Branch1][C][C][=N][Ring1][=Branch2] | CC1=CC=C(S1)C1=NC2=C(N1)C(=O)SC(C)=N2 | O=c1scnc2nc(-c3cccs3)[nH]c12 | C11H9N3OS2 | AAAAAAAAAEAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAABAACCAAAAAAAggAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAACAEAAAAAAAAAAAAAAAggAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAEAAAAAAAAAgAAgAAAAAAAAAEAAAAAAAAAAQAAgAAAAAAAAACAAAAAAAEIABCAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAABAAAAAAAAA== | 17 | 26 | 19 | 28 | 3 | 3 | 263.019989 | 2.72494 | 58.639999 | 0.734066 | 5 | 1 | 1 | 0.181818 | 12 | 0.186116 | 753.500977 | 0.001291 | 255.28981 | 0.007334 | 3.105012 | GDB17_50M_Random_Sample_100k | 0train
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InChI=1S/C5H9N3O2/c1-4-2-3-7-10-5(6)8(4)9/h3-4,6,9H,2H2,1H3 | KPZAHUIWUQNTLP-UHFFFAOYSA-N | [C][C][C][C][=N][O][C][=Branch1][C][=N][N][Ring1][Branch2][O] | CC1CC=NOC(=N)N1O | N=C1NCCC=NO1 | C5H9N3O2 | AAAAAAAAAAAAAAAAAAAAAAAAAACAAAgAAAAgAAAEAAAAAAAEAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAACAAAIAAAAAAAABAAACAAAAAAAEAABAAAAAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAACAEAECAAAAAAAAAAAAAAAggAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAABAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 10 | 19 | 1 | 0 | 143.070007 | 0.40697 | 68.910004 | 0.515543 | 4 | 2 | 0 | 0.6 | 9 | 0.004396 | 168.276001 | 0.000654 | 171.776535 | 0.002689 | 4.94646 | GDB10_2.2M_Full | 0train
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InChI=1S/C8H10O2/c1-3-5-7-10-8(9)6-4-2/h3-7H,1H2,2H3 | FURVVHOSMCENJI-UHFFFAOYSA-N | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C] | CC=CC(=O)OC=CC=C | C8H10O2 | AAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAQABAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAQAAAAAAAAAAAAAAgAAAAAAAAAAAAAAACAAABAAAAADAAAAAAAAAAAAAAAABAIAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAgAAAAAIAAA== | 10 | 20 | 9 | 19 | 0 | 0 | 138.070007 | 1.8054 | 26.299999 | 0.257106 | 2 | 0 | 3 | 0.125 | 7 | 0.005022 | 166.096405 | 0.00069 | 93.529327 | 0.002723 | 3.599592 | GDB10_2.2M_Full | 0train
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InChI=1S/C7H6O3/c8-3-1-2-6-4-7(6)10-5-9/h3,5-7H,4H2 | RKDAQOVPZCQSBL-UHFFFAOYSA-N | [O][=C][O][C][C][C][Ring1][Ring1][C][#C][C][=O] | O=COC1CC1C#CC=O | C1CC1 | C7H6O3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIBAAABADAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAEAAAAAAIEAAAAAAAAAAAAAQAAgAAAAAgAAAAAAAAAAAAAAAAIAEAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAIAAAAAAAg== | 10 | 16 | 10 | 16 | 1 | 0 | 138.029999 | -0.2498 | 43.369999 | 0.390095 | 3 | 0 | 2 | 0.428571 | 8 | 0.005278 | 198.632095 | 0.000679 | 111.624062 | 0.002806 | 5.040192 | GDB10_2.2M_Full | 0train
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InChI=1S/C8H12N2/c1-5-3-8(4-10-8)6(2)7(5)9/h7,10H,1-4,9H2 | YJTNEOSZYGREOQ-UHFFFAOYSA-N | [N][C][C][=Branch1][C][=C][C][C][Branch1][Branch1][C][N][Ring1][Ring1][C][Ring1][Branch2][=C] | NC1C(=C)CC2(CN2)C1=C | C=C1CC(=C)C2(CN2)C1 | C8H12N2 | AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAEAAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAABAAAAAAAAAABAABAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAACAAAAgAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 11 | 23 | 2 | 0 | 136.100006 | 0.1718 | 47.959999 | 0.368223 | 2 | 2 | 0 | 0.5 | 5 | 0.53826 | 213.297485 | 0.00086 | 119.441345 | 0.002711 | 5.43318 | GDB10_2.2M_Full | 0train
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InChI=1S/C8H14O2/c1-4-7-6(3)9-8(5-2)10-7/h4,6,8H,5H2,1-3H3 | DEQVSCBXUYPVBZ-UHFFFAOYSA-N | [C][C][C][O][C][Branch1][C][C][C][Branch1][Ring2][O][Ring1][=Branch1][=C][C] | CCC1OC(C)C(O1)=CC | C=C1COCO1 | C8H14O2 | AAAAAAAAAAAAABEAAAAAAAAAEAAIAAAABAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAQAAAAAAAAAAAAAAAAAAAAAUAAABAAAAAAAAARAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAACAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAIAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 142.100006 | 2.0616 | 18.459999 | 0.557591 | 2 | 0 | 1 | 0.75 | 6 | 0.006233 | 140.193024 | 0.000656 | 114.869179 | 0.002681 | 4.650227 | GDB10_2.2M_Full | 0train
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InChI=1S/Au.Nd | OPEASGVYIYKOHS-UHFFFAOYSA-N | [Au].[Nd] | [Au].[Nd] | AuNd | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 2 | 2 | 0 | 0 | 0 | 0 | 338.869995 | -0.0025 | 0 | 0.544381 | 0 | 0 | 0 | 0 | -1 | 0.306245 | 2 | 0.000594 | 0 | 0.000602 | 7.601245 | NIST_Full | 0train
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InChI=1S/C19H22ClFN2O/c1-3-23(13-16-7-5-9-18(21)11-16)19(24)14-22(2)12-15-6-4-8-17(20)10-15/h4-11H,3,12-14H2,1-2H3 | AQRGQURTHHSTEV-UHFFFAOYSA-N | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | CCN(Cc1cccc(F)c1)C(=O)CN(C)Cc1cccc(Cl)c1 | O=C(CNCc1ccccc1)NCc1ccccc1 | C19H22ClFN2O | AEAAAAAAAAAAAAEABAAAAAAAAAAgAAAAAAAAAUAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAIAAAgBAAAAAABABAAAAAAACAAAIQAAAAAAAAAAAIAAAAAAAAAAAAkCAAAAAAAQAAAAAAAEAAQAAQAAgAAAAgQCAAEAAAAAAAAAAAgAAEAAAAAAAFAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAACAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAgAAAAAgAAEAAAAAAAAAAAAAAAAAAA== | 24 | 46 | 25 | 47 | 2 | 2 | 348.140015 | 3.9596 | 23.549999 | 0.755791 | 2 | 0 | 7 | 0.315789 | 11 | 39.44072 | 692.57196 | 0.001995 | 284.641418 | 0.022672 | 1.981643 | PubChem_0-1000Da_Random_Sample_100k | 0train
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InChI=1S/C5H6N4O/c1-5(7)9(4-10)8-3-2-6/h3-4,7H,1H3 | YSTBMZWXNNREDC-UHFFFAOYSA-N | [C][C][=Branch1][C][=N][N][Branch1][Ring1][C][=O][N][=C][C][#N] | CC(=N)N(C=O)N=CC#N | C5H6N4O | AAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAACAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAABABAAAAQIAAAAAAAAABAAIAAAAAAAAAAAAICAAAAAAAAAAAAAAAAAAAQAAIAAAAAAgAAAAAABQAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAQAAAAAAAAA== | 10 | 16 | 9 | 15 | 0 | 0 | 138.050003 | -0.04865 | 80.309998 | 0.251048 | 4 | 1 | 2 | 0.2 | 7 | 0.004536 | 202.183716 | 0.00063 | 138.546097 | 0.002655 | 4.731471 | GDB10_2.2M_Full | 0train
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InChI=1S/C7H13N3/c1-2-8-7-3-6(4-7)10-9-5-7/h5-6,8,10H,2-4H2,1H3 | PEPNTUATGLWYNN-UHFFFAOYSA-N | [C][C][N][C][C][C][Branch1][Ring2][C][Ring1][Ring2][N][N][=C][Ring1][#Branch1] | CCNC12CC(C1)NN=C2 | C1=NNC2CC1C2 | C7H13N3 | AAAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAQAAAAAAAAAAAgAAEAAEgAAAAAAAEQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAkAAAAABAAAAAAAAgAAAAAAAAAIAAAAAAAAAQAAAQAAAA== | 10 | 23 | 11 | 24 | 3 | 0 | 139.110001 | 0.0861 | 36.419998 | 0.568401 | 3 | 2 | 2 | 0.857143 | 7 | 0.009526 | 158.234161 | 0.000712 | 114.88269 | 0.002649 | 5.186333 | GDB10_2.2M_Full | 0train
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InChI=1S/C9H12N2O5S/c1-5-2-8(14)7(17(15,16)4-12)9(8,11-5)6(13)3-10/h4-7,11,13-14H,2H2,1H3 | MZFUMQYMGKYXJK-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][O][C][Branch1][#C][C][Ring1][Ring2][Branch1][Ring2][N][Ring1][#Branch1][C][Branch1][C][O][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=O] | CC1CC2(O)C(C2(N1)C(O)C#N)S(=O)(=O)C=O | C1CC2CC2N1 | C9H12N2O5S | AgAAAAAAAEAAAAAEAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAEIAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAAAAABAAAhARAAAAAAAAAAAAAAABAQIAAAAAAAAAAIAAAgAAAAEAAAAAAAAAAAAQQAAgAAAAAEgAAAAAAAAQAAAAABAAAAAAAAAAAAAAAACAAAAAAACAAACAAAAAAAgABAAAAAAAAAEAAABAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAA== | 17 | 29 | 18 | 30 | 2 | 0 | 260.049988 | -2.29022 | 127.489998 | 0.38467 | 7 | 3 | 3 | 0.777778 | 11 | 0.238138 | 511.969482 | 0.001063 | 266.349609 | 0.006239 | 5.738555 | GDB17_50M_Random_Sample_100k | 0train
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InChI=1S/C8H11N/c1-6-3-4-7-8(6,2)5-9-7/h3-4,7,9H,1,5H2,2H3 | DCUOCWMNDYZRKK-UHFFFAOYSA-N | [C][C][C][N][C][Ring1][Ring2][C][=C][C][Ring1][#Branch1][=C] | CC12CNC1C=CC2=C | C=C1C=CC2NCC12 | C8H11N | AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAIAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAQAgQAAAAEgAQCAAACAQAAAAAAAAAAAAAAIAAAAAEAAAABAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhAAAAAAAAAAAAAAAAAIAAAAAAAAAA== | 9 | 20 | 10 | 21 | 2 | 0 | 121.089996 | 1.0905 | 12.03 | 0.505587 | 1 | 1 | 0 | 0.5 | 6 | 0.010738 | 192.744324 | 0.000725 | 94.137337 | 0.002374 | 5.107827 | GDB10_2.2M_Full | 0train
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InChI=1S/C9H16O/c1-5-9(3,4)6-8-7(2)10-8/h5,7-8H,1,6H2,2-4H3 | PHBIGDGUTZDJNT-UHFFFAOYSA-N | [C][C][O][C][Ring1][Ring1][C][C][Branch1][C][C][Branch1][C][C][C][=C] | CC1OC1CC(C)(C)C=C | C1CO1 | C9H16O | AAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAQAEAAAAAEAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAAAAAAAgAAgAAAAAAAIAAAAABAAAAAAAACAAAAAAAAAAACAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAA== | 10 | 26 | 10 | 26 | 1 | 0 | 140.119995 | 2.376 | 12.53 | 0.432867 | 1 | 0 | 3 | 0.777778 | 7 | 0.009901 | 137.663696 | 0.00071 | 89.529327 | 0.002567 | 4.055101 | GDB10_2.2M_Full | 0train
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InChI=1S/C7H8O3/c8-5-4-6-7(5,9)2-1-3-10-6/h1,3,6,9H,2,4H2 | CYCKCSDOADMWDC-UHFFFAOYSA-N | [O][C][C][C][=C][O][C][Ring1][=Branch1][C][C][Ring1][Branch2][=O] | OC12CC=COC1CC2=O | O=C1CC2OC=CCC12 | C7H8O3 | AAAAAAAAACAAAAAAAAAAAAAIAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAEAYAAAAAQAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAAACQAABAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 18 | 11 | 19 | 2 | 0 | 140.050003 | -0.0071 | 46.529999 | 0.514535 | 3 | 1 | 0 | 0.571429 | 7 | 0.011518 | 208.896759 | 0.000692 | 137.699249 | 0.002795 | 4.655724 | GDB10_2.2M_Full | 0train
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InChI=1S/C11H22N4O2/c1-6(13)11(16)8-2-7-3-10(17-5-12)9(15-7)4-14-8/h5-12,14-16H,2-4,13H2,1H3 | WMIYQACVHFKVAD-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][Branch1][C][O][C][C][C][C][C][Branch1][Ring2][O][C][=N][C][Branch1][Branch1][C][N][Ring1][O][N][Ring1][#Branch2] | CC(N)C(O)C1CC2CC(OC=N)C(CN1)N2 | C1CC2CCC(CN1)N2 | C11H22N4O2 | AgAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAgAAAAgAAAAAAAAIAAAAEQAAAAAAAAAAAAAAAACAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAACAAAAAAAAAAADAAAAAAEAAAAAAQAAEQIAAAAAAAAAAAAAAAAAAAEAAAAABAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAYAAAAAAAAAAAAAAAMAAAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIIAAAAAAAAAAAAIAABAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAEAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAA== | 17 | 39 | 18 | 40 | 2 | 0 | 242.169998 | -1.22083 | 103.389999 | 0.313938 | 6 | 5 | 4 | 0.909091 | 10 | 0.441188 | 274.197052 | 0.001081 | 230.94133 | 0.00689 | 6.156505 | GDB17_50M_Random_Sample_100k | 0train
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InChI=1S/C6H9N3/c1-4-2-5(4)6-3-7-9-8-6/h3-5H,2H2,1H3,(H,7,8,9) | CKNZOKBVWHPTCI-UHFFFAOYSA-N | [C][C][C][C][Ring1][Ring1][C][=C][N][=N][N][Ring1][Branch1] | CC1CC1C1=CN=NN1 | c1nn[nH]c1C1CC1 | C6H9N3 | AAAAAAAAAAAABAAQAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAACAAAAAAAAAAAAAAEkAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAABAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAgAAAAAAAAAABAAAABQAAAAAAAAAAA== | 9 | 18 | 10 | 19 | 2 | 1 | 123.080002 | 0.9281 | 41.57 | 0.603115 | 2 | 1 | 1 | 0.666667 | 8 | 0.347292 | 192.077713 | 0.000843 | 97.48394 | 0.002551 | 4.532857 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C11H13N3O2/c1-7(3-12)11-5-13-9(2-8(11)4-15)10(11)14-6-16/h2,4,6-7,9-10,13H,5H2,1H3,(H,14,16) | DUWJSOZWBZJEBZ-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][#N][C][C][N][C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][=O][C][Ring1][=Branch2][N][C][=O] | CC(C#N)C12CNC(C=C1C=O)C2NC=O | C1=CC2CC1CN2 | C11H13N3O2 | BgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAIBgAAAAAAAAAAAABAAAAAAAAAAIBAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAABAAQBABAAAAAAAAAAAIAAABAAAAAAAAAAAAAAAAAAAAAQEAAAAAAAAAAAAAQAAgAAAAAkgAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhABAAAAAQAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAkAAAQAAAAAAAAAAAAAQACAAAAAgAAAAAAAABAAAAAAAAAAAIAAAAAAA== | 16 | 29 | 17 | 30 | 2 | 0 | 219.100006 | -0.64222 | 81.989998 | 0.615966 | 4 | 2 | 4 | 0.545455 | 12 | 0.10524 | 409.942963 | 0.001126 | 203.8629 | 0.00599 | 6.247323 | GDB17_50M_Random_Sample_100k | 0train
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InChI=1S/C6H11NO2/c1-3-5(4-9-2)6(7)8/h4H,3H2,1-2H3,(H2,7,8) | JCQMYMNBUDJCFY-UHFFFAOYSA-N | [C][C][C][=Branch1][Ring2][=C][O][C][C][Branch1][C][N][=O] | CCC(=COC)C(N)=O | C6H11NO2 | AAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABQAAAADAAAIAAAAAAAAAAAAAAIAAAAAAAgAAAACAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAgAAAAAAAAAAAAAAAAEAAAAA== | 9 | 20 | 8 | 19 | 0 | 0 | 129.080002 | 0.412 | 52.32 | 0.442982 | 2 | 1 | 3 | 0.5 | 7 | 0.463347 | 129.019547 | 0.000835 | 100.493484 | 0.00225 | 3.081292 | GDB10_2.2M_Full | 0train
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|||||||
InChI=1S/C9H10O/c1-8-5-3-2-4-6-9(10)7-8/h3-7H,2H2,1H3 | CBHXVFLWCXDIRE-UHFFFAOYSA-N | [C][C][=C][C][=Branch1][C][=O][C][=C][C][C][=C][Ring1][=Branch2] | CC1=CC(=O)C=CCC=C1 | O=C1C=CC=CCC=C1 | C9H10O | AAAAAAAAAAABABAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAACAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 134.070007 | 2.0179 | 17.07 | 0.495011 | 1 | 0 | 0 | 0.222222 | 5 | 0.012216 | 218.882767 | 0.000669 | 87.019547 | 0.002683 | 3.264136 | GDB10_2.2M_Full | 0train
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InChI=1S/C7H8N2S/c1-3-5-6-8-7(4-2)10-9-6/h3-4H,1-2,5H2 | MVVIGCAVFCUYSJ-UHFFFAOYSA-N | [C][=C][C][C][=N][S][C][Branch1][Ring1][C][=C][=N][Ring1][#Branch1] | C=CCC1=NSC(C=C)=N1 | c1ncsn1 | C7H8N2S | AAAAAAAAAAAAAAEAAAAABQAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAQAAAEAAAAAAAAAAACAAAAAAAAACABAAAAAIAAAAAAAAAAAgAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 18 | 10 | 18 | 1 | 1 | 152.039993 | 1.9096 | 25.780001 | 0.618166 | 3 | 0 | 3 | 0.142857 | 8 | 0.005202 | 239.509079 | 0.000769 | 119.559128 | 0.00278 | 3.976234 | GDB10_2.2M_Full | 0train
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InChI=1S/C7H9NO/c1-3-4-7(5-8)6(2)9/h1,6-7,9H,4H2,2H3 | RXQXXXOSOFMMDL-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][Branch1][Ring2][C][C][#C][C][#N] | CC(O)C(CC#C)C#N | C7H9NO | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAQAAAAAAAABAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAACAAAAAAABEAAAAAAAAAAAAAAAgAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAA== | 9 | 18 | 8 | 17 | 0 | 0 | 123.07 | 0.53028 | 44.02 | 0.544167 | 2 | 1 | 2 | 0.571429 | 6 | 0.004996 | 149.279541 | 0.000586 | 80.833328 | 0.002186 | 4.477405 | GDB10_2.2M_Full | 0train
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|||||||
InChI=1S/C8H8N2/c9-5-8(6-10)7-3-1-2-4-7/h1,3-5H,2,9H2 | NGYARZYJZCKJSA-UHFFFAOYSA-N | [N][C][=C][Branch1][Ring1][C][#N][C][=C][C][C][=C][Ring1][Branch1] | NC=C(C#N)C1=CCC=C1 | C1=CCC=C1 | C8H8N2 | AAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAACAAAAAAAAAAAAgAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAFAAAAAAAAAAAAAAABAAIgAAAAAAAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAIAAAQAAAAAIAAAAIAAAAAAACAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAACAAA== | 10 | 18 | 10 | 18 | 1 | 0 | 132.070007 | 1.23888 | 49.810001 | 0.545479 | 2 | 1 | 1 | 0.125 | 6 | 0.008665 | 250.921387 | 0.000726 | 86.307259 | 0.002699 | 4.05939 | GDB10_2.2M_Full | 0train
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InChI=1S/C7H12N2O/c1-2-3-8-4-7-5-10-6-9-7/h5-6,8H,2-4H2,1H3 | SELVBKDRNUFLLA-UHFFFAOYSA-N | [C][C][C][N][C][C][=C][O][C][=N][Ring1][Branch1] | CCCNCC1=COC=N1 | c1cocn1 | C7H12N2O | AAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAgAIAAAAAAQAAAAAAAAAAAAAAEAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAEIAAAAAAAAEAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAQAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgBAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAgAAAAAAAAAAAIAAAABAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 1 | 140.089996 | 1.1742 | 38.060001 | 0.6379 | 3 | 1 | 4 | 0.571429 | 8 | 0.503368 | 160.123856 | 0.00081 | 118.425049 | 0.002843 | 2.814137 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C7H7NO2/c1-2-8-4-3-7(10)6(8)5-9/h2-5,9H,1H2 | OMAVQJCDWLLWCI-UHFFFAOYSA-N | [O][C][=C][N][Branch1][Ring1][C][=C][C][=C][C][Ring1][#Branch1][=O] | OC=C1N(C=C)C=CC1=O | C=C1NC=CC1=O | C7H7NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAgAAABAAAAAAAAACAAAAAAAAIAAAAAAAAAAAAAAAIAAAACAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAgAAAAAQAAAAAAEAAAAAAQAAAAAAAAAAAAABAgBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABAAAAAgAAAAAAAAAQAAAAAAAAAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 0 | 137.050003 | 0.9277 | 40.540001 | 0.431376 | 3 | 1 | 1 | 0 | 7 | 0.006168 | 227.760605 | 0.000684 | 129.156891 | 0.002616 | 4.454936 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C7H11NO2/c9-6-4-2-10-7(6)1-5(4)8-3-7/h4-6,8-9H,1-3H2 | WYSAANHLXPIERT-UHFFFAOYSA-N | [O][C][C][C][O][C][Ring1][Branch1][C][N][C][Ring1][#Branch1][C][Ring1][Branch1] | OC1C2COC11CNC2C1 | C1OC23CNC(C2)C1C3 | C7H11NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAIAAAAAAAAAAAAAAAAAABAAAAAAAAABAAAAAAAEAgAAAAAAAAAAAAAAAAAACAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAoAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAQAgAAAAAAQAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 12 | 23 | 3 | 0 | 141.080002 | -0.892 | 41.490002 | 0.459511 | 3 | 2 | 0 | 1 | 6 | 0.027969 | 180.444916 | 0.000732 | 148.57193 | 0.002895 | 6.46905 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H9NO2/c9-4-2-1-3-6-5-7(10)8-6/h1-2,4,6H,3,5H2,(H,8,10) | UHZDCUGFOWZFJG-UHFFFAOYSA-N | [O][=C][C][=C][C][C][C][C][=Branch1][C][=O][N][Ring1][Branch1] | O=CC=CCC1CC(=O)N1 | O=C1CCN1 | C7H9NO2 | AAAAAAAAAAAAAAkQAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAACAABAAAAAAAAAAAAAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAQAAAAAAAAAAAIAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABAAABAAAAAAAAACAAAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQA== | 10 | 19 | 10 | 19 | 1 | 0 | 139.059998 | 0.0201 | 46.169998 | 0.340151 | 2 | 1 | 3 | 0.428571 | 8 | 0.004897 | 184.045135 | 0.000704 | 126.156891 | 0.003003 | 3.83108 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H10N2OS/c1-3-5-4(9-5)2-8(3)6(7)10/h3-5H,2H2,1H3,(H2,7,10) | JFKYIBRYPZBQIG-UHFFFAOYSA-N | [C][C][C][O][C][Ring1][Ring1][C][N][Ring1][=Branch1][C][Branch1][C][N][=S] | CC1C2OC2CN1C(N)=S | C1NCC2OC12 | C6H10N2OS | AAAAAAAAAAAAAAAAAkAAAAAQAAAAAAAgAAAAIIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAAQAAEAAAAAAECAAAAAAAABAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAIAAACAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 11 | 21 | 2 | 0 | 158.050003 | -0.2985 | 41.790001 | 0.388101 | 2 | 1 | 0 | 0.833333 | 8 | 0.007046 | 184.586624 | 0.000721 | 164.124298 | 0.002837 | 4.428393 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C10H18N6O/c1-6(12)2-9-14-3-7(10(13)16-9)8(4-17)15-5-11/h3,5-6,8,17H,2,4,12H2,1H3,(H2,11,15)(H2,13,14,16) | BFALLKXUMKLGEU-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][Ring1][C][O][N][=C][N][C][Branch1][C][N][=N][Ring1][=N] | CC(N)CC1=NC=C(C(CO)N=CN)C(N)=N1 | c1cncnc1 | C10H18N6O | AgAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAQAAgEAAAAAAIAAAAAAAAAAAAAACEAAAAAAAAAAAAAAAABAAAEAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAAAAAoAAAAAAAAAAEAIAAAAAAAAAAEAQoAAAgAAAgAAAAAAAAAAgAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABIAAAgAAAAAABAKAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAACAgAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 35 | 17 | 35 | 1 | 1 | 238.149994 | -1.0311 | 136.429993 | 0.382158 | 6 | 4 | 5 | 0.5 | 10 | 0.086796 | 427.049469 | 0.001116 | 216.595444 | 0.006746 | 4.290533 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H8N2O2/c7-3-5-4-10-2-1-6(5)8-9/h5,9H,1-2,4H2 | XVJXPJNHPXQDOX-UHFFFAOYSA-N | [O][N][=C][C][C][O][C][C][Ring1][=Branch1][C][#N] | ON=C1CCOCC1C#N | N=C1CCOCC1 | C6H8N2O2 | AAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAgAAAAAAACAAAAEAAACAAAAABAAAAAAAIAEAAAAAAAAAAAAAAAAAAAAEABAAAAAAAIAAAAAEAAABAAIAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAgAACAAAAAAAAAAAAAAAAAAIAA== | 10 | 18 | 10 | 18 | 1 | 0 | 140.059998 | 0.37668 | 65.610001 | 0.390356 | 4 | 1 | 0 | 0.666667 | 7 | 0.005533 | 182.677063 | 0.000655 | 131.519791 | 0.002743 | 4.238774 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C3F3N/c4-2(1-7)3(5)6 | KDUAIKFAYXQCMF-UHFFFAOYSA-N | [N][#C][C][Branch1][C][F][=C][Branch1][C][F][F] | N#CC(F)=C(F)F | C3F3N | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAIgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAIAAAAAAAAAAAEA== | 7 | 7 | 6 | 6 | 0 | 0 | 107 | 1.58758 | 23.790001 | 0.430943 | 1 | 0 | 0 | 0 | ##TITLE=2-Propenenitrile, 2,3,3-trifluoro-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=THE M.W. KELLOGG CO., JERSEY CITY, N.J., USA
##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=433-43-2
##$NIST MASS SPEC NO=25902
##MOLFORM=C3 F3 N
##MW=107
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=19
##LASTX=109
##FIRSTY=160
##MAXX=109
##MINX=19
##MAXY=9999
##MINY=2
##NPOINTS=38
##PEAK TABLE=(XY..XY)
19,160 20,570 24,363 25,10
26,405 27,13 31,9999 32,105
36,94 37,5 38,931 39,24
43,214 44,19 45,7 50,785
51,13 55,91 56,3 57,2387
58,64 62,157 63,4 69,522
70,12 74,77 75,3 76,358
77,22 81,165 82,6 83,2
88,2548 89,92 93,10 107,8670
108,316 109,3
##END= | 5 | 0.272518 | 127.605675 | 0.000746 | 75.043198 | 0.001477 | 4.138121 | 433-43-2 | 2,3,3-trifluoroprop-2-enenitrile;2,3,3-trifluoroacrylonitrile;433-43-2;2-Propenenitrile, 2,3,3-trifluoro-;Acrylonitrile, trifluoro- | 2,3,3-trifluoroprop-2-enenitrile | NIST_Full | 0train
|
|||
InChI=1S/C13H25N3O/c1-7-4-3-5-16-8(2)10(7)13(15)6-9(17)11(14)12(13)16/h7-12,17H,3-6,14-15H2,1-2H3 | IKPMFCGJWJNESA-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][C][C][C][C][N][Ring1][Branch2][C][C][Branch1][C][N][C][Branch1][C][O][C][C][Ring1][=C][Ring1][#Branch1][N] | CC1C2C(C)CCCN1C1C(N)C(O)CC21N | C1CCN2CC(C1)C1CCCC12 | C13H25N3O | IAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAEAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIgAAAAAAAIIAAAAAAAAAECAAAAAAAAAAAAAIggQAAAAEgAAAAAAgAAAAAAAIAAIAAAAAAAAAAAAAAIAAAAAACAAIAAAIAAAAAAAAAAAEAAAAAAAAIABAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAgQAAAAAAAAAAAAAAAAAAAAAIAAAAACAA== | 17 | 42 | 19 | 44 | 3 | 0 | 239.199997 | -0.1054 | 75.510002 | 0.551413 | 4 | 3 | 0 | 1 | 9 | 4.957849 | 319.786438 | 0.001053 | 211.447861 | 0.006759 | 5.76806 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C13H26N2O2/c1-3-8-15-13-10(9-12(16)17)6-5-7-11(13)14-4-2/h10-11,13-15H,3-9H2,1-2H3,(H,16,17) | QFFGTIJVXHCQED-UHFFFAOYSA-N | [C][C][C][N][C][C][Branch1][#Branch1][C][C][Branch1][C][O][=O][C][C][C][C][Ring1][#Branch2][N][C][C] | CCCNC1C(CC(O)=O)CCCC1NCC | C1CCCCC1 | C13H26N2O2 | AAAAAAQAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAQAAAAAAAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAIAAAAAAAAAAAAAACAAIAABKBAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAgQAAAAggAAAAAAAAAAAAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAYAAAAAQAAAAAAAAAAAAAAAAABAAAIEAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAQAA== | 17 | 43 | 17 | 43 | 1 | 0 | 242.199997 | 1.6075 | 61.360001 | 0.634512 | 3 | 3 | 7 | 0.923077 | 10 | 0.327955 | 231.459351 | 0.001071 | 166.689713 | 0.006615 | 3.590439 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H13N3O/c1-8-6-5(3-7)4-10-9(6)2/h5H,3-4,7H2,1-2H3 | ZGLOXZLOAXQCGY-UHFFFAOYSA-N | [C][N][=C][C][Branch1][Ring1][C][N][C][O][N][Ring1][#Branch1][C] | CN=C1C(CN)CON1C | N=C1CCON1 | C6H13N3O | AAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAACABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAECAgAAAAAAgAAAAAAgAAACAAgAAAAAAAAAAAAACAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAACAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 143.110001 | -0.5334 | 50.849998 | 0.536389 | 3 | 1 | 1 | 0.833333 | 8 | 0.004704 | 145.92836 | 0.000636 | 143.69809 | 0.002682 | 4.698593 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H10N2/c1-5-6(2)8-4-3-7-5/h3-4H2,1-2H3 | APYDCJBHJXFOTJ-UHFFFAOYSA-N | [C][C][=N][C][C][N][=C][Ring1][=Branch1][C] | CC1=NCCN=C1C | C1=NCCN=C1 | C6H10N2 | AAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAA== | 8 | 18 | 8 | 18 | 1 | 0 | 110.080002 | 0.9218 | 24.719999 | 0.442767 | 2 | 0 | 0 | 0.666667 | 5 | 0.006088 | 126.607529 | 0.000675 | 53.627563 | 0.001343 | 3.392851 | 15986-92-2 | 2,3-dimethyl-5,6-dihydropyrazine;15986-92-2;2,3-Dihydro-5,6-dimethylpyrazine;EINECS 240-122-3;Pyrazine, 2,3-dihydro-5,6-dimethyl- | 2,3-dimethyl-5,6-dihydropyrazine | NIST_Full | 0train
|
|||
InChI=1S/C11H17N5O/c1-7(2)13-11(17)8(3)6-16-10(5-12)14-9(4)15-16/h7-8H,6H2,1-4H3,(H,13,17) | QFRXUNIERVGXBE-UHFFFAOYSA-N | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][#N] | CC(C)NC(=O)C(C)CN1N=C(C)N=C1C#N | c1nc[nH]n1 | C11H17N5O | AgAAAAAAAAAAAAECAAAhAAAAAEAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAQAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAACBBAAAAAAAAAAAAAAQACAAAgAAAAAAAABAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAFAAAAAQCAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAEAAAAAIAAAAAAAgAAAAAAAAAAgBAAAABAAAAAAAAAAAAAAAA== | 17 | 34 | 17 | 34 | 1 | 1 | 235.139999 | 0.6189 | 83.599998 | 0.828732 | 5 | 1 | 4 | 0.636364 | 12 | 0.042231 | 454.917114 | 0.001167 | 221.722778 | 0.006402 | 3.368886 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H24N4O2/c1-3-16-9-4-14-5-10(9)17-8-15-7-11(2,13)6-12/h8-10,14H,3-7,12-13H2,1-2H3 | RJNHBBHFNBVXHQ-UHFFFAOYSA-N | [C][C][O][C][C][N][C][C][Ring1][Branch1][O][C][=N][C][C][Branch1][C][C][Branch1][C][N][C][N] | CCOC1CNCC1OC=NCC(C)(N)CN | C1CCNC1 | C11H24N4O2 | AAEAAAAAAAAAAAEAQAAEAAAAAAAAAAAAIAAAAAAAAAABAAAAQAAACACAAAAAAAAABAEAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAACADAAAAAIAAAAAAAAAAAQAAAgAAAAAAEQAAAAAAAAEAAAAAAAAAgAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAIAAAAAAIAAEAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAQAAA== | 17 | 41 | 17 | 41 | 1 | 0 | 244.190002 | -0.9157 | 94.889999 | 0.39773 | 6 | 3 | 7 | 0.909091 | 10 | 0.244591 | 245.625931 | 0.001031 | 227.412018 | 0.006912 | 4.860735 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3 | OTKQNSSMCDLVQV-UHFFFAOYSA-N | [C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C] | CCCCOC(=O)C(C)CC | C9H18O2 | AiAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAQAAAAABAAAAACAAABAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAA== | 11 | 29 | 10 | 28 | 0 | 0 | 158.130005 | 2.3758 | 26.299999 | 0.453307 | 2 | 0 | 5 | 0.888889 | ##TITLE=Butyl 2-methylbutanoate
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=MASS SPECTRA OF ORGANIC COMPOUNDS, CSIRO, B.H. KENNETT ET AL
##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=15706-73-7
##$NIST MASS SPEC NO=69696
##MOLFORM=C9 H18 O2
##MW=158
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=26
##LASTX=131
##FIRSTY=180
##MAXX=131
##MINX=26
##MAXY=9999
##MINY=40
##NPOINTS=34
##PEAK TABLE=(XY..XY)
26,180 27,1660 28,1030 29,5370
30,150 31,180 39,730 40,130
41,4350 42,260 43,700 45,180
53,110 55,850 56,4430 57,9999
58,460 59,60 69,70 71,120
73,290 74,1840 75,200 84,60
85,4770 86,270 87,690 101,120
102,360 103,6300 104,360 115,140
130,420 131,40
##END= | 6 | 0.006681 | 110.130363 | 0.000736 | 92.264664 | 0.0035 | 2.338464 | 144831-53-8;15706-73-7 | Butyl 2-methylbutanoate;2-methylbutanoic acid butyl ester;2-methylbutyric acid butyl ester;144831-53-8;15706-73-7;W339318_ALDRICH;66137_FLUKA;AI3-33622;Butanoic acid, 2-methyl-, butyl ester;Butyl 2-methylbutanoate;Butyl 2-methylbutyrate;Butyric acid, 2-methyl-, butyl ester;EINECS 239-798-2;FEMA No. 3393;alpha-Butyl 2-methylbutylate;n-Butyl-2-methylbutyrate;n-Butyl-2-methylbutyrate (natural) | Butyl 2-methylbutanoate | NIST_Full | 0train
|
|||
InChI=1S/C9H17N/c1-4-5-10-7-8-6-9(8,2)3/h4,8,10H,1,5-7H2,2-3H3 | QMJIJNGOCVFZDC-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][C][Ring1][Ring2][C][N][C][C][=C] | CC1(C)CC1CNCC=C | C1CC1 | C9H17N | AAAAAAAAAAIAAAEAAAAAAAAIAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAQAAgAAAAAEgAgAAAAAAAAAAAAAQAAAAAAAAAAAAEAAAAABAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACEAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAggAAAAAAAAAAAAAAAA== | 10 | 27 | 10 | 27 | 1 | 0 | 139.139999 | 1.8081 | 12.03 | 0.462433 | 1 | 1 | 4 | 0.777778 | 7 | 0.428828 | 126.689957 | 0.000832 | 74.212524 | 0.002601 | 3.497554 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H13NO/c1-2-3-8(10)6-7-4-5-9-7/h2,7,9H,1,3-6H2 | PISKTDMQYGUJKW-UHFFFAOYSA-N | [C][=C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Ring2] | C=CCC(=O)CC1CCN1 | C1CNC1 | C8H13NO | AAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAEAAQAAAAAAAQAAgAAAAAIAAAgAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAFAAAAAAAAQAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 139.100006 | 0.8836 | 29.1 | 0.585777 | 2 | 1 | 4 | 0.625 | 6 | 0.005713 | 138.193024 | 0.000656 | 106.137337 | 0.002776 | 3.641275 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H10N2O2/c1-5(9)3(6)2-7-4(5)8/h3,9H,2,6H2,1H3,(H,7,8) | ZYGSHPVHIHXXSD-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][Branch1][C][N][C][N][C][Ring1][#Branch1][=O] | CC1(O)C(N)CNC1=O | O=C1CCCN1 | C5H10N2O2 | AAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAACAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAQAgAAAAAEgAAAAAAAAQAAAAABAgIAAAAAAAAACAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 19 | 9 | 19 | 1 | 0 | 130.070007 | -1.8055 | 75.349998 | 0.361713 | 3 | 3 | 0 | 0.8 | 6 | 0.005307 | 153.036987 | 0.000687 | 134.121048 | 0.002324 | 4.278141 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H5N3OS/c1-3-4(9)8-5(7-3)6-2-10-8/h2-3H,1H3 | QISSQDOZPRWHBF-UHFFFAOYSA-N | [C][C][N][=C][N][=C][S][N][Ring1][Branch1][C][Ring1][Branch2][=O] | CC1N=C2N=CSN2C1=O | O=C1CN=C2N=CSN12 | C5H5N3OS | IAABAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAQAEAAAAAAAQAAAAAAAAAAAAAABAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAACAAAAAAAAAAAAAAAgABAAAAgAAAAAAAQAAAAAAAAAAAAAABAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAQAAAA== | 10 | 15 | 11 | 16 | 2 | 0 | 155.020004 | 0.2632 | 45.029999 | 0.470984 | 4 | 0 | 0 | 0.4 | 9 | 0.006315 | 247.277618 | 0.000674 | 200.116394 | 0.002799 | 4.925464 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H14N2O/c1-6(5-9(6)2)7(10)3-8-4-7/h8,10H,3-5H2,1-2H3 | QXGVFSFMUAGOJT-UHFFFAOYSA-N | [C][N][C][C][Ring1][Ring1][Branch1][C][C][C][Branch1][C][O][C][N][C][Ring1][Branch1] | CN1CC1(C)C1(O)CNC1 | C1NCC1C1CN1 | C7H14N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACIAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAKAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAQAAAACBAAAAAAAAAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 11 | 25 | 2 | 0 | 142.110001 | -0.9752 | 35.27 | 0.462104 | 3 | 2 | 1 | 1 | 7 | 0.017646 | 159.479263 | 0.000651 | 105.441345 | 0.002561 | 4.423797 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10) | VZFUCHSFHOYXIS-UHFFFAOYSA-N | [O][=C][Branch1][C][O][C][C][C][C][C][C][C][Ring1][#Branch1] | O=C(O)C1CCCCCC1 | C1CCCCCC1 | C8H14O2 | BAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAEAAAAAAAEAAAAAAAAgQAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 142.100006 | 2.0414 | 37.299999 | 0.568693 | 1 | 1 | 1 | 0.875 | ##TITLE=Cycloheptanecarboxylic acid
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-6393
##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=1460-16-8
##$NIST MASS SPEC NO=235891
##MOLFORM=C8 H14 O2
##MW=142
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=144
##FIRSTY=10
##MAXX=144
##MINX=14
##MAXY=9999
##MINY=10
##NPOINTS=103
##PEAK TABLE=(XY..XY)
14,10 15,139 16,20 17,20
18,70 25,10 26,189 27,1899
28,659 29,1589 30,50 31,129
32,30 36,20 37,50 38,139
39,2219 40,479 41,3669 42,1209
43,1149 44,219 45,519 46,30
47,80 48,10 49,20 50,109
51,219 52,109 53,839 54,1239
55,9999 56,1149 57,529 58,179
59,149 60,1559 61,769 62,60
63,70 64,20 65,179 66,209
67,2089 68,1089 69,1119 70,1259
71,399 72,70 73,3389 74,469
75,40 76,10 77,149 78,219
79,219 80,439 81,1089 82,4029
83,2309 84,179 85,129 86,709
87,1049 88,279 89,20 90,10
91,90 92,30 93,119 94,50
95,619 96,2169 97,1969 98,169
99,4499 100,1079 101,249 102,20
105,20 106,149 107,20 108,10
109,139 110,10 111,10 112,10
113,559 114,129 115,10 122,20
123,40 124,1509 125,199 126,20
127,329 128,30 140,10 141,60
142,1669 143,179 144,20
##END= | 5 | 0.009827 | 112.426003 | 0.000828 | 53.509773 | 0.002173 | 1.60828 | 1460-16-8 | Cycloheptanecarboxylic acid;1460-16-8;SBB008467;C98500_ALDRICH;C12104;Cycloheptanecarboxylic acid;Cycloheptanoic acid;FR-2102;NSC18964;EINECS 215-954-5 | Cycloheptanecarboxylic acid | NIST_Full | 0train
|
||
InChI=1S/C6H7N3O/c1-4-5(2-7)6(3-10)9-8-4/h3-5,8H,1H3 | MWOQHFRVWSZJSD-UHFFFAOYSA-N | [C][C][N][N][=C][Branch1][Ring1][C][=O][C][Ring1][#Branch1][C][#N] | CC1NN=C(C=O)C1C#N | C1=NNCC1 | C6H7N3O | AAAAgAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAEAAAAAAAAgAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABABAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAgAAAAAggAAIAAAAAQAAAAAAAAAAAAAAAIEAAAAAAAAAAAAACAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 0 | 137.059998 | -0.32722 | 65.25 | 0.503205 | 4 | 1 | 1 | 0.5 | 8 | 0.005184 | 215.523041 | 0.000643 | 132.503494 | 0.002673 | 4.997909 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H6O3/c7-3-2-1-8-5(3)6-4(2)9-6/h2,4-6H,1H2 | YJVVYACZYVCGNH-UHFFFAOYSA-N | [O][=C][C][C][O][C][Ring1][Branch1][C][O][C][Ring1][#Branch1][Ring1][Ring1] | O=C1C2COC1C1OC21 | O=C1C2COC1C1OC21 | C6H6O3 | AAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAAAAAAQAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAEAAAAAAAAAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAEAAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAIA== | 9 | 15 | 11 | 17 | 3 | 0 | 126.029999 | -0.6485 | 38.830002 | 0.404775 | 3 | 0 | 0 | 0.833333 | 6 | 0.021165 | 170.741989 | 0.000682 | 136.378952 | 0.002488 | 5.286225 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H12S2/c6-4-2-1-3-5-7/h6-7H,1-5H2 | KMTUBAIXCBHPIZ-UHFFFAOYSA-N | [S][C][C][C][C][C][S] | SCCCCCS | C5H12S2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA== | 7 | 19 | 6 | 18 | 0 | 0 | 136.039993 | 2.0163 | 0 | 0.428562 | 2 | 2 | 4 | 1 | ##TITLE=1,5-Pentanedithiol
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-9719
##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=928-98-3
##$NIST MASS SPEC NO=239145
##MOLFORM=C5 H12 S2
##MW=136
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=15
##LASTX=138
##FIRSTY=40
##MAXX=138
##MINX=15
##MAXY=9999
##MINY=10
##NPOINTS=80
##PEAK TABLE=(XY..XY)
15,40 26,80 27,1129 28,229
29,709 30,10 32,50 33,50
34,109 35,509 36,20 37,40
38,70 39,1209 40,239 41,5089
42,429 43,339 44,80 45,1349
46,659 47,4439 48,169 49,219
50,60 51,70 52,20 53,569
54,349 55,2959 56,1079 57,179
58,249 59,699 60,2199 61,2449
62,179 63,119 64,30 65,99
66,60 67,2409 68,4459 69,5079
70,289 71,109 72,40 73,669
74,1239 75,109 76,70 77,10
78,10 79,99 80,10 81,10
82,40 83,60 84,10 85,90
86,10 87,4049 88,229 89,469
90,20 91,20 93,10 97,10
99,30 100,10 101,269 102,9999
103,769 104,489 105,40 134,269
135,20 136,969 137,70 138,80
##END= | 3 | 0.249739 | 25.261126 | 0.000805 | 26.169926 | 0.001352 | 3.056093 | 928-98-3 | Pentane-1,5-dithiol;928-98-3;EINECS 213-194-9;Pentane-1,5-dithiol;242551_ALDRICH;Pentamethylene dimercaptan;ZINC03861696;W507970_ALDRICH;76920_FLUKA;1,5-Dimercaptopentane;1,5-Pentanedithiol;NSC51699 | Pentane-1,5-dithiol | NIST_Full | 0train
|
|||
InChI=1S/C10H16/c1-8(2)6-7-10(5)9(3)4/h6-7,10H,1,3H2,2,4-5H3 | PSZBPDGPFVFTSW-UHFFFAOYSA-N | [C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][C][=Branch1][C][=C][C] | C=C(C)C=CC(C)C(=C)C | C10H16 | AgAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAAgAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAEIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 26 | 9 | 25 | 0 | 0 | 136.130005 | 3.3309 | 0 | 0.41213 | 0 | 0 | 3 | 0.4 | 5 | 0.009223 | 160.877121 | 0.000757 | 53.094738 | 0.00265 | 4.09087 | NIST_Full | 0train
|
|||||||
InChI=1S/C8H14O2/c1-5-10-6-8(9-4)7(2)3/h6H,2,5H2,1,3-4H3 | KELHCRWRMDBTKR-UHFFFAOYSA-N | [C][C][O][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C] | CCOC=C(OC)C(C)=C | C8H14O2 | AAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAIAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAEIAAAAAAoAAAAAAAAAAAAAAAQAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAACAAAQAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAA== | 10 | 24 | 9 | 23 | 0 | 0 | 142.100006 | 2.0868 | 18.459999 | 0.441717 | 2 | 0 | 4 | 0.5 | 6 | 0.005664 | 136.193024 | 0.000655 | 98.019547 | 0.002543 | 3.34193 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H | AIXAANGOTKPUOY-UHFFFAOYSA-N | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=N][O-1].[Cl] | C[N+](C)(C)CCOC(=N)[O-].Cl | C6H15ClN2O2 | ACAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAEAAAAAAAACCAAAAIAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAABAAAAgAAAAAAAQAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAgAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAA== | 11 | 26 | 9 | 24 | 0 | 0 | 182.080002 | -0.57393 | 56.139999 | 0.361076 | 3 | 1 | 3 | 0.833333 | 7 | 0.28177 | 122.240913 | 0.001363 | 109.441345 | 0.004075 | 3.973824 | 51-83-2 | 2-carbamoyloxyethyl-trimethylazanium chloride;2-carbamoyloxyethyl-trimethyl-ammonium chloride;2-carbamoyloxyethyl-trimethylammonium chloride;2-aminocarbonyloxyethyl-trimethyl-azanium chloride;51-83-2;Carbacolo [DCIT];Carbamic acid, ester with choline chloride;Carbaminocholine chloride;Carbaminoylcholine chloride;Carbamiotin;Carbamoylcholine chloride;Carbamoylcholine-hydrochloride;Carbamylcholine chloride;Carbochol;Carbocholin;Carbocholine;Carbyl;Carcholin;Choline carbamate chloride;Choline chloride, carbamate;Choline chloride, carbamoyl-;Choline chlorine carbamate;Choline, chloride carbamate(ester);Choline, chloride, carbamate;Choline, chloride, carbamate, hydrochloride;Coletyl;Doryl;Doryl (VAN);Doryl (pharmaceutical);EINECS 200-127-3;Ethanaminium, 2-((aminocarbonyl)oxy)-N,N,N-trimethyl-, chloride;Ethanaminium, 2-(aminocarbonyl)oxy-N,N,N-trimethyl-, chloride;HSDB 6373;Isopto Carbachol;Jestryl;Karbachol [Czech];Karbamoylcholin chlorid [Czech];Lentin;Lentine [French];Miostat;Mistura C;Moryl;NSC 32865;P. V. Carbachol;Rilentol;TL 457;Vasoperif;gamma-Carbamoyl choline chloride;EU-0100243;.gamma.-Carbamoyl choline chloride;NCGC00093705-02;C4382_SIGMA;2-[(aminocarbonyl)oxy]-N,N,N-trimethylethanaminium chloride;CB;NCGC00093705-03;Choline chloride carbamate;Ethanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl-, chloride;C2409_ALDRICH;Lentine;SPECTRUM1500158;Carbachol (JAN/USP/INN);NSC32865;D00524;WLN: ZVO2K1&1&1 &Q &G;Miostat (TN);Prestwick_1036;(2-Carbamoyloxyethyl)trimethylammonium chloride;(2-Hydroxyethyl)trimethyl ammonium chloride carbamate;(2-Hydroxyethyl)trimethylammonium chloride carbamate;2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminium chloride;2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminum chloride;CARBACHOL CHLORIDE;Carbach;Carbachol;Carbachol [BAN:INN:JAN];Carbachol hydrochloride;Carbacholin;Carbacholine;Carbacholine chloride;Carbacholini chloridum;Carbacholinium chloratum;Carbacholinum;Carbacholum;Carbacholum [INN-Latin];Carbacholum chloratum;Carbacol [INN-Spanish];Carbacolina | 2-carbamoyloxyethyl-trimethylazanium chloride | NIST_Full | 0train
|
||||
InChI=1S/C12H19N3O2/c1-4-12(5-2)11(10(17)7-16)9(6-13)14-8(3)15-12/h9,11,16H,4-5,7H2,1-3H3,(H,14,15) | ZRXMCMJIQWMWNF-UHFFFAOYSA-N | [C][C][C][Branch1][Ring1][C][C][N][C][Branch1][C][C][=N][C][Branch1][Ring1][C][#N][C][Ring1][O][C][=Branch1][C][=O][C][O] | CCC1(CC)NC(C)=NC(C#N)C1C(=O)CO | C1=NCCCN1 | C12H19N3O2 | EAAAAAAAAAAAAAEAAAQAAAAAAAAAAAAAAAAAQAAAAAAAAAAgQAAAAAAAAEAAAAAEAAAAAAAAAAAAAAABAEAAAAAABAIAAAAAAAgAAAAAAAAABAAABAAAAEAAAAAAAAAAAABAAIAAAAAAEAAAAAAQAAAAAAAEAAAQAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAgAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAEAAAAABAAAAAAAAAIAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAACAAAA== | 17 | 36 | 17 | 36 | 1 | 0 | 237.149994 | 0.63658 | 85.480003 | 0.75087 | 5 | 2 | 4 | 0.75 | 11 | 0.086508 | 366.437256 | 0.001212 | 191.333572 | 0.005888 | 4.82697 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C9H10O/c1-3-4-8-5-7(2)6-9(8)10/h1,8H,2,4-6H2 | KHAULIORVIARQX-UHFFFAOYSA-N | [C][=C][C][C][Branch1][Ring2][C][C][#C][C][=Branch1][C][=O][C][Ring1][=Branch2] | C=C1CC(CC#C)C(=O)C1 | C=C1CCC(=O)C1 | C9H10O | AAAAAAgAAAAAAAEAAAAAAAACAAAAACAAAAAAAJAAAAAAAAAAAAAABAAAAAAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAACEAAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAACAAEAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 134.070007 | 1.545 | 17.07 | 0.392504 | 1 | 0 | 1 | 0.444444 | 7 | 0.00692 | 207.258377 | 0.000668 | 82.924812 | 0.002699 | 4.385224 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H23N3O2/c1-8-5-11(2,3-4-13)7-12(15,10(8)14)9(17)6-16/h8-10,16-17H,3,5-7,14-15H2,1-2H3 | RXRGSTFWYRPDOT-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][C][Branch1][Ring2][C][C][#N][C][C][Branch1][C][N][Branch1][#Branch1][C][Branch1][C][O][C][O][C][Ring1][#C][N] | CC1CC(C)(CC#N)CC(N)(C(O)CO)C1N | C1CCCCC1 | C12H23N3O2 | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAABBAAAAIAAAAAAAgAAAAAAAAQAAAAAAAAhAAAAAAAAAAAAAAAAABAAIAAAAIAAAAAAAEAAAAABEAAAAAAAAABIAAAAAgAAAAAEgAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAgAABAAAACAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAEAAAAAAAAAAEAAAgAAQAAAAAAAAAAAAAAAAAAAAAgAAACAA== | 17 | 40 | 17 | 40 | 1 | 0 | 241.179993 | -0.28572 | 116.290001 | 0.541748 | 5 | 4 | 3 | 0.916667 | 9 | 0.354442 | 317.362823 | 0.001037 | 179.215775 | 0.006358 | 5.142592 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H21NO5/c1-3-8-10(15)9(17-7-14)4-16-6-11(8,5-13)12-2/h7-10,12-13,15H,3-6H2,1-2H3 | QQYWIKSZBUXQIH-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][O][C][Branch1][=N][C][O][C][C][Ring1][Branch2][Branch1][Ring1][C][O][N][C][O][C][=O] | CCC1C(O)C(COCC1(CO)NC)OC=O | C1CCCOCC1 | C11H21NO5 | AAAAAAAAAAACAAEAAAAAAAAAAAAAAAAAAACAQAAAAAAAAACAQAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAEACADAIAAAAAAAAAAAAAAAQIAAAgAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAEgAAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAIAAAAAAAAACAAAAAAAAAAAAAAgAEAAAEAAAACAAAAAAAAAAAAABAAAAAAAAAAACAAAAAAAAAAAAABAAAAAAAAABAAAAAAAAAAAAADAgAAAAAAACAEAAAAAAAAAAAAAAAAAAg== | 17 | 38 | 17 | 38 | 1 | 0 | 247.139999 | -1.1042 | 88.019997 | 0.534279 | 6 | 3 | 5 | 0.909091 | 11 | 0.161988 | 244.016296 | 0.000989 | 207.591476 | 0.006575 | 4.858365 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H11NO2/c9-4-1-3-6(4)8-5-2-7(3,5)10/h3-6,8-10H,1-2H2 | CWZSBFSCXPLYFC-UHFFFAOYSA-N | [O][C][C][C][C][Ring1][Ring2][N][C][C][C][Ring1][=Branch1][Ring1][Ring1][O] | OC1CC2C1NC1CC21O | C1CC2C1NC1CC12 | C7H11NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAAAAAEAAAAAAAAAAABAAAAAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAQAAAAABAAQAAAAAAAAAAAAAAIAAAAQAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 12 | 23 | 3 | 0 | 141.080002 | -1.1576 | 52.490002 | 0.39875 | 3 | 3 | 0 | 1 | 6 | 0.033914 | 196.045135 | 0.000824 | 142.911774 | 0.002913 | 5.280089 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H13NO2/c1-6(2,7)4-3-5(8)9/h3-4,7H2,1-2H3,(H,8,9) | FZNOWMWZNCOYIJ-UHFFFAOYSA-N | [C][C][Branch1][C][C][Branch1][C][N][C][C][C][=Branch1][C][=O][O] | CC(C)(N)CCC(=O)O | C6H13NO2 | AAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAIAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACQAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAIAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAMAAAQAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | null | null | null | null | 0 | 0 | 131.089996 | 0.5885 | 63.32 | 0.588784 | 2 | 2 | 3 | 0.833333 | 6 | 0.005013 | 104.115715 | 0.000684 | 70.983704 | 0.002293 | 2.243852 | 3235-46-9 | 4-amino-4-methylpentanoic acid;4-amino-4-methyl-pentanoic acid;4-amino-4-methyl-valeric acid;3235-46-9;NSC20667 | 4-amino-4-methylpentanoic acid | Meteorite | 10.1016/B978-0-12-813325-5.00003-3 | 0train
|
|||
InChI=1S/C6H8N2O2/c7-2-5-1-6-8(3-5)10-4-9-6/h1,3H,2,4,7H2 | BSHLPZFINCPFHZ-UHFFFAOYSA-N | [N][C][C][=C][N][O][C][O][C][Ring1][Branch1][=C][Ring1][Branch2] | NCC1=CN2OCOC2=C1 | c1cc2n(c1)OCO2 | C6H8N2O2 | AAAAAAQAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAEAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAgCAAAAAECAAAAAAAAgAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQBAAAAAAAAAAAQCCAAIAACgAAIAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 18 | 11 | 19 | 2 | 1 | 140.059998 | -0.2747 | 49.41 | 0.583551 | 4 | 1 | 1 | 0.333333 | 8 | 0.006479 | 222.395905 | 0.000699 | 169.165268 | 0.002829 | 4.351881 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) | INWLQCZOYSRPNW-UHFFFAOYSA-N | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][C][C][C][C][N][Ring1][=Branch1][C] | Cc1cccc(C)c1N=C(O)C1CCCCN1C | C(=Nc1ccccc1)C1CCCCN1 | C15H22N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAAAQAAAAAAACAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAACIAAAAAAAAAAAAAABAAAAECEAAAAAAAAAAAAAAgQkAAAAgAAAAEAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAIABCEAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAEAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAwAAAAAAAgA== | 18 | 40 | 19 | 41 | 2 | 1 | 246.169998 | 3.37574 | 35.830002 | 0.64119 | 2 | 1 | 2 | 0.533333 | ##TITLE=Mepivacaine
##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=96-88-8
##$NIST MASS SPEC NO=113842
##MOLFORM=C15 H22 N2 O
##MW=246
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=148
##FIRSTY=25
##MAXX=148
##MINX=14
##MAXY=9999
##MINY=22
##NPOINTS=57
##PEAK TABLE=(XY..XY)
14,25 27,84 28,286 29,65
30,66 32,47 39,172 40,45
41,255 42,986 43,78 44,225
50,22 51,85 52,63 53,106
54,93 55,264 56,124 57,77
63,41 65,151 66,32 67,78
68,278 69,32 70,1650 71,87
77,352 78,99 79,129 80,66
81,55 82,107 83,41 84,72
89,28 91,238 92,65 93,53
94,83 95,28 96,413 97,28
98,9999 99,678 103,85 104,59
105,98 106,45 117,27 118,69
119,44 120,114 121,42 132,27
148,28
##END= | 12 | 0.703101 | 433.556854 | 0.00122 | 176.503494 | 0.006856 | 2.987907 | 34811-66-0;96-88-8;22801-44-1 | N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide;N-(2,6-dimethylphenyl)-1-methyl-piperidine-2-carboxamide;N-(2,6-dimethylphenyl)-1-methyl-2-piperidinecarboxamide;N-(2,6-dimethylphenyl)-1-methyl-pipecolinamide;34811-66-0;96-88-8;22801-44-1;Spectrum3_001629;SPBio_001811;SpecPlus_000874;BSPBio_003297;KBioSS_001960;Spectrum_001480;C07528;Mepivacaine;Spectrum4_000596;Spectrum5_001354;KBio2_001960;KBioGR_001092;KBio2_004528;KBio2_007096;2',6'-Pipecoloxylidide, 1-methyl-, D-(-)-;D(-)-Mepivacaine;KBio1_001914;Spectrum2_001656;DivK1c_006970;KBio3_002517;(+-)-1-Methyl-2',6'-pipecoloxylidide;1-METHYL-2',6'-PIPECOLOXYLIDIDE;2',6'-Pipecoloxylidide, 1-methyl-;2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-methyl-;5-22-01-00223 (Beilstein Handbook Reference);BRN 0211230;EINECS 202-543-0;Mepivacaina [INN-Spanish];Mepivacainum [INN-Latin];N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide;N-Methyl-2-pipecolic acid, 2,6-dimethylanilide;N-Methyl-2-pipecolic acid, 2,6-xylidide;N-Methylhexahydro-2-picolinic acid, 2,6-dimethylanilide | N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide | NIST_Full | 0train
|
||
InChI=1S/C8H9NS/c1-2-4-7-8(5-3-1)10-6-9-7/h1-2,6H,3-5H2 | UEUXZVDCVRRXRL-UHFFFAOYSA-N | [C][C][C][=C][Branch1][=Branch1][C][C][=C][Ring1][#Branch1][N][=C][S][Ring1][Branch2] | C1CC2=C(CC=C1)N=CS2 | C1=CCc2ncsc2CC1 | C8H9NS | AAAAAAAEBAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAACAAAAAAAAAAgAAAAAAAAAAAEAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAIAAAAAAAAAQAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAEAAAAAAABAAAAAAAAA== | 10 | 19 | 11 | 20 | 2 | 1 | 151.050003 | 2.188 | 12.89 | 0.517843 | 2 | 0 | 0 | 0.375 | 8 | 0.007707 | 249.515198 | 0.000739 | 115.137337 | 0.002809 | 3.413556 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H12O2/c1-2-8(10)6-4-3-5-7-9/h9H,2,4,6-7H2,1H3 | SLLRLYSAEHTRKR-UHFFFAOYSA-N | [C][C][C][=Branch1][C][=O][C][C][C][#C][C][O] | CCC(=O)CCC#CCO | C8H12O2 | AAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAIAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAACAAAEAAAAAAAAAAAAAAAAAAgAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 140.080002 | 0.7414 | 37.299999 | 0.586966 | 2 | 1 | 3 | 0.625 | 7 | 0.004414 | 150.37587 | 0.000638 | 84.339851 | 0.002698 | 2.900746 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C8H14N2/c9-6-4-7(6)1-5-2-8(7,10)3-5/h5-6H,1-4,9-10H2 | RXHUUQFUCPVGCR-UHFFFAOYSA-N | [N][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1][Branch1][C][N][C][Ring1][Branch1] | NC1CC11CC2CC1(N)C2 | C1C2CC1C1(CC1)C2 | C8H14N2 | AAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAABAAAAQAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEQAAAAAAAACAAAABAAAAAAACAAAAAAAAACAA== | 10 | 24 | 12 | 26 | 4 | 0 | 138.119995 | 0.215 | 52.040001 | 0.502673 | 2 | 2 | 0 | 1 | 5 | 0.068126 | 195.434265 | 0.000828 | 95.967415 | 0.002599 | 5.675821 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C10H12N2O2/c1-6(13)8-4-2-3-7-5-11-10(12-7)9(8)14/h2-3,7-8H,4-5H2,1H3,(H,11,12) | KDZMCFWOBVMAIJ-UHFFFAOYSA-N | [C][C][=Branch1][C][=O][C][C][C][=C][C][C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Ring1][#Branch2][=O] | CC(=O)C1CC=CC2CNC(=N2)C1=O | O=C1CCC=CC2CNC1=N2 | C10H12N2O2 | AAAAAAAABAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAABAACAAAAAAAEAAAAAAAAAAAAAEAAAAAAAAAAAAgAAAAAAABAAAAAAAAABAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAIAAACAEIAAAAAAAAAAAQAAAoBAAAAAgAACAAAAAQAAQAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAEAgAAgAAgAAAAAAAAAAAAAAAAAAAAAA== | 14 | 26 | 15 | 27 | 2 | 0 | 192.089996 | 0.0909 | 58.529999 | 0.472925 | 4 | 1 | 1 | 0.5 | 10 | 0.023417 | 344.031158 | 0.00094 | 181.859634 | 0.004879 | 5.417754 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H9N3O2/c6-5(7)1-4-2-8-10-3-9-4/h2,4H,1,3H2,(H3,6,7) | XBFIGOBNEXTPME-UHFFFAOYSA-N | [N][C][=Branch1][C][=N][C][C][O][C][O][N][=C][Ring1][=Branch1] | NC(=N)CC1OCON=C1 | C1=NOCOC1 | C5H9N3O2 | AAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAQAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAAAAAAAAgAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAQAAAAAgAAAAAAAABAIAAAAAAAAAAAAAAAACAAgCAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 10 | 19 | 1 | 0 | 143.070007 | -0.32883 | 80.690002 | 0.409983 | 4 | 2 | 2 | 0.6 | 8 | 0.527053 | 156.972046 | 0.000879 | 140.428299 | 0.002861 | 5.026759 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H16BrN3O2/c1-3-13-8-5-7(9(17)6-16)11(14-4-2)15-10(8)12/h5,13,16H,3-4,6H2,1-2H3,(H,14,15) | ZMKWKUXEQCJOBV-UHFFFAOYSA-N | [C][C][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][=C][Branch1][Ring2][N][C][C][N][=C][Ring1][=N][Br] | CCNC1=CC(C(=O)CO)=C(NCC)N=C1Br | c1ccncc1 | C11H16BrN3O2 | ACIAAAAAAAAAAAEAAAAAAIAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAABAAAAEAAAAAAAAAAIAAABAAAAAAAAgAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAEAAQAAAAAAAAAAAQAAAAAAAAAAAAAACAAAAEAAABAAAAAAAQQAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAACAAAAAAAEAACAAAABAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAgAAAAAQAAAACAAAAAAAAAAA== | 17 | 33 | 17 | 33 | 1 | 1 | 301.040009 | 1.8827 | 74.25 | 0.552533 | 5 | 3 | 6 | 0.454545 | 12 | 0.023831 | 468.274628 | 0.001116 | 229.259033 | 0.00683 | 3.004373 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H14O4/c1-7(12)8-5-6-9(13-2)11(15-4)10(8)14-3/h5-6H,1-4H3 | PKNAATJMQOUREZ-UHFFFAOYSA-N | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C] | COc1ccc(C(C)=O)c(OC)c1OC | c1ccccc1 | C11H14O4 | AAAAAAAAAAAIAABAAAAAAAAAAAACAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAABAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAgAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAQAAAAAAAAAgAAAAAgAAAAAAAABASAAAAAAAAAAA== | 15 | 29 | 15 | 29 | 1 | 1 | 210.089996 | 1.915 | 44.759998 | 0.711988 | 4 | 0 | 4 | 0.363636 | ##TITLE=2',3',4' Trimethoxyacetophenone
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-7523
##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=13909-73-4
##$NIST MASS SPEC NO=238539
##MOLFORM=C11 H14 O4
##MW=210
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=212
##FIRSTY=30
##MAXX=212
##MINX=14
##MAXY=9999
##MINY=10
##NPOINTS=136
##PEAK TABLE=(XY..XY)
14,30 15,559 18,10 26,30
27,129 28,199 29,80 30,10
31,20 37,50 38,299 39,389
40,30 41,60 42,50 43,2499
44,60 45,60 49,40 50,259
51,329 52,149 53,339 54,30
55,80 56,10 57,10 59,40
61,50 62,99 63,189 64,109
65,259 66,339 67,70 68,20
69,50 73,10 74,50 75,109
76,139 77,529 78,239 79,249
80,90 81,199 82,40 83,40
85,10 89,30 90,50 91,149
92,249 93,179 94,349 95,369
96,70 97,179 98,30 101,10
103,30 104,60 105,119 106,309
107,299 108,90 109,469 110,80
111,20 117,20 118,20 119,90
120,199 121,319 122,349 123,229
124,189 125,99 126,10 131,30
132,30 133,60 134,369 135,429
136,99 137,819 138,119 139,209
140,20 145,20 146,10 147,30
148,40 149,289 150,199 151,969
152,1609 153,259 154,50 159,10
160,10 161,30 162,269 163,139
164,99 165,439 166,99 167,279
168,30 169,10 175,10 176,10
177,529 178,70 179,279 180,499
181,219 182,30 183,10 187,10
189,10 190,10 191,50 192,419
193,629 194,90 195,9999 196,1139
197,149 198,10 207,10 208,10
209,99 210,3869 211,489 212,60
##END= | 9 | 0.362866 | 371.095825 | 0.001245 | 186.529327 | 0.005294 | 1.786392 | 13909-73-4 | 1-(2,3,4-trimethoxyphenyl)ethanone;13909-73-4;2′,3′,4′-Trimethoxyacetophenone;SBB008574;1-[2,3,4-tris(methyloxy)phenyl]ethanone;EINECS 237-678-4;ZINC00056494;NSC68811;Ethanone, 1-(2,3,4-trimethoxyphenyl)-;2',3',4'-Trimethoxyacetophenone;AI3-10562;InChI=1/C11H14O4/c1-7(12)8-5-6-9(13-2)11(15-4)10(8)14-3/h5-6H,1-4H;2',3',4' Trimethoxyacetophenone;FR-2279;NSC 68811;2,3,4-Trimethoxyacetophenone;189812_ALDRICH | 1-(2,3,4-trimethoxyphenyl)ethanone | NIST_Full | 0train
|
||
InChI=1S/C6H9N3O/c1-3-5-4-9(2)6(7-5)8-10/h3-4,10H,1H2,2H3,(H,7,8) | VGFPQOPKKRZAAR-UHFFFAOYSA-N | [C][N][C][=C][Branch1][#Branch1][N][C][Ring1][Branch1][=N][O][C][=C] | CN1C=C(NC1=NO)C=C | N=c1[nH]cc[nH]1 | C6H9N3O | AAAAAAACAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAgAAAAAAAABAAAAAAAAAAAAEACAAAAAAAAEAAAAAAAAAAACAAAAAAAAAAAABAAAAAIACAAAAAAAAAIIAAAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAgAAAAAAAAQAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAABAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 10 | 19 | 1 | 1 | 139.070007 | 0.2861 | 53.310001 | 0.426029 | 3 | 2 | 1 | 0.166667 | 9 | 0.004704 | 241.141006 | 0.000802 | 138.340332 | 0.002825 | 4.318813 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H13N3/c1-7(9-5-8)4-6(7)10-2-3-10/h5-6H,2-4H2,1H3,(H2,8,9) | JGCVCROFUVZSGK-UHFFFAOYSA-N | [C][C][Branch1][#Branch2][C][C][Ring1][Ring1][N][C][C][Ring1][Ring1][N][C][=N] | CC1(CC1N1CC1)NC=N | C1CC1N1CC1 | C7H13N3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAACAAAAAAAAAgAFAAAAAAAIAAAAAAAAAIgAAAAAAAAAAAABAAAAAAECAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 11 | 24 | 2 | 0 | 139.110001 | 0.02967 | 38.889999 | 0.328761 | 2 | 2 | 3 | 0.857143 | 6 | 0.013108 | 164.234161 | 0.000736 | 115.408752 | 0.002728 | 4.87434 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H19N3O2/c1-4-10(13-5-2)12(3)11(8-16)14-9-17-7-6-15-12/h1,8-11,13,15H,5-7H2,2-3H3 | QQAWQNMIILIBPI-UHFFFAOYSA-N | [C][C][N][C][Branch1][Ring1][C][#C][C][Branch1][C][C][N][C][C][O][C][=N][C][Ring1][=Branch2][C][=O] | CCNC(C#C)C1(C)NCCOC=NC1C=O | C1=NCCNCCO1 | C12H19N3O2 | AgAAAAAAAAAAAgEAAAAAAAAAAwAIAAAAAAAAAAAAAAAAAAAAQAACAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAABAEABABAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAAAABAACEAAAEAAAEAAAAAQAAgAAAAAEgAABAAAAAQAAAEAAQAAAAAAAAAAAAAAAAAABCAAEAAAAAAAAAAAAAAAAAAABAAAAIAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACABAAAAAAAAAAAAAAQAAAAAAAAAAAgAAAAAAAAAAAAAAABAACAAAAAAABg== | 17 | 36 | 17 | 36 | 1 | 0 | 237.149994 | -0.428 | 62.720001 | 0.514414 | 5 | 2 | 4 | 0.666667 | 10 | 0.093579 | 324.202667 | 0.001124 | 226.166901 | 0.006478 | 5.459835 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C9H16N6OS/c1-3-4(14-7(10)11)5-6(9(3,13)2-16)17-8(12)15-5/h3-4,16H,2,13H2,1H3,(H2,12,15)(H4,10,11,14) | CZXOYWVTTMSIQX-UHFFFAOYSA-N | [C][C][C][Branch1][#Branch1][N][=C][Branch1][C][N][N][C][=C][Branch1][=Branch2][S][C][=Branch1][C][=N][N][Ring1][=Branch1][C][Ring1][=N][Branch1][C][N][C][O] | CC1C(N=C(N)N)C2=C(SC(=N)N2)C1(N)CO | N=c1[nH]c2c(s1)CCC2 | C9H16N6OS | AAAAAAAAAAACAAEAAAAAAAAQAAAEAAAQAAAAQAEAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAABAEAQAACAAAAAAAIgAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAQAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAABAAAAAgAAAAAAAAAAAAAAAAAAAQAABAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAACAAAAAAABCAA== | 17 | 33 | 18 | 34 | 2 | 1 | 256.109985 | -1.33383 | 150.289993 | 0.286661 | 5 | 6 | 2 | 0.555556 | 13 | 0.079782 | 507.829498 | 0.001167 | 235.482788 | 0.00669 | 5.26343 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H13NO2/c1-9-3-2-4-10-7-5-6(7)8/h2-3,6-7H,4-5,8H2,1H3 | NYNHCURWRLDQQU-UHFFFAOYSA-N | [C][O][C][=C][C][O][C][C][C][Ring1][Ring1][N] | COC=CCOC1CC1N | C1CC1 | C7H13NO2 | AAAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAADAAAAAAAAAAAAAAAAAQAAAgAAAAgAAAAAAAAAAAEAAAAAAAAAAEAAAIAgAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAQAAAAABAAAAAAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAEAAAAABAAAAAAAAAAAAAgAAAAAAIAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 143.089996 | 0.2627 | 44.48 | 0.574104 | 3 | 1 | 4 | 0.714286 | 8 | 0.337672 | 124.774513 | 0.000874 | 119.852882 | 0.002818 | 4.038135 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H10N2O/c1-2-7-3-5(9-7)4-8-6(7)10/h2,5,9H,1,3-4H2,(H,8,10) | RWARPHCBMRRJTP-UHFFFAOYSA-N | [C][=C][C][C][C][Branch1][#Branch1][C][N][C][Ring1][=Branch1][=O][N][Ring1][Branch2] | C=CC12CC(CNC1=O)N2 | O=C1NCC2CC1N2 | C7H10N2O | AAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgBAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAgAAAAAAAAAAAAABAAAgABAAAACAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAACAAACAAAAAAAAAAAAAgAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAQAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAAEAAAAAAAAAAAA== | 10 | 20 | 11 | 21 | 3 | 0 | 138.080002 | -0.5971 | 41.130001 | 0.475106 | 2 | 2 | 1 | 0.571429 | 8 | 0.521185 | 203.651642 | 0.000881 | 151.764893 | 0.002974 | 5.621477 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H30N4/c1-3-9-16-12(4-2)10(5-7-13)11(15)6-8-14/h10-12,16H,3-9,13-15H2,1-2H3 | VSYQXZIILFSTMY-UHFFFAOYSA-N | [C][C][C][N][C][Branch1][Ring1][C][C][C][Branch1][Ring2][C][C][N][C][Branch1][C][N][C][C][N] | CCCNC(CC)C(CCN)C(N)CCN | C12H30N4 | AgAAEAAAAAAAABECAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAAAAAAAAACAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAIAAAAAEAEBABAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAABAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAQAAAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 16 | 46 | 15 | 45 | 0 | 0 | 230.25 | 0.4057 | 90.089996 | 0.437328 | 4 | 4 | 10 | 1 | 6 | 0.035052 | 151.954193 | 0.000934 | 144.993713 | 0.005673 | 4.008259 | GDB17_50M_Random_Sample_100k | 0train
|
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