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class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C13H29N3O/c1-8-4-11(13(15)10(8)3)6-16-7-12(17)5-9(2)14/h8-13,16-17H,4-7,14-15H2,1-3H3 | YPYCCSQANQOUMR-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][C][Branch1][C][O][C][N][C][C][C][C][Branch1][C][C][C][Branch1][C][C][C][Ring1][#Branch1][N] | CC(N)CC(O)CNCC1CC(C)C(C)C1N | C1CCCC1 | C13H29N3O | AgAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAIAAAAAAQACAAAAAAAAAAAEAAAAAAAAAAAAAAAAEAIAAAAEAAAAAAAAAgAAAAEAAAAAAAAAAAAAQABgAAAIAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAgAQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAgAACAAAAAAAAAAAAAAAAAAAAAAAABAAA== | 17 | 46 | 17 | 46 | 1 | 0 | 243.229996 | 0.2936 | 84.300003 | 0.540268 | 4 | 4 | 6 | 1 | 8 | 0.187566 | 222.710114 | 0.001017 | 166.539337 | 0.006653 | 4.53947 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H18O6/c1-9(15)6-11(17,7(13)4-3-5-12)8(14)10(9,2)16/h5,7,13,15-17H,3-4,6H2,1-2H3 | DGLORYDOECRRIE-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][O][C][C][C][=O][C][=Branch1][C][=O][C][Ring1][=C][Branch1][C][C][O] | CC1(O)CC(O)(C(O)CCC=O)C(=O)C1(C)O | O=C1CCCC1 | C11H18O6 | AgAAAAAAAAAAAAEAAABAAAAAAAAAAAABACAAAAgAAAAAAAAAAAAABAAAAAAAAAAAAAACAAAAAAAAAAAAABAAAAAAAAABAAAAAAAEAAAAAAAADAAAAABAAAAAAAAIQABAAAAAAIAAAAAAAAAAAAAAAAAABEACAAAAAAAAAAAQAAAAAAAAEgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAEABABAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 35 | 17 | 35 | 1 | 0 | 246.110001 | -1.4677 | 115.059998 | 0.450236 | 6 | 4 | 4 | 0.818182 | 8 | 0.418273 | 334.853363 | 0.001046 | 212.869171 | 0.006355 | 4.815358 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H11N3S/c7-6(10)9-3-5(9)1-4-2-8-4/h4-5,8H,1-3H2,(H2,7,10) | VCOFKNWPNGXKSN-UHFFFAOYSA-N | [N][C][=Branch1][C][=S][N][C][C][Ring1][Ring1][C][C][C][N][Ring1][Ring1] | NC(=S)N1CC1CC1CN1 | C1NC1CC1CN1 | C6H11N3S | AAAAAAAAAAAAAAEAAkAAEAAQAAAAAAAAAAABAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAEAAAAAIAAAAAAAAAQAAEAAAAAAECAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 157.070007 | -0.7239 | 50.970001 | 0.409979 | 2 | 2 | 2 | 0.833333 | 6 | 0.00883 | 166.37587 | 0.000708 | 157.562393 | 0.002886 | 4.472063 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C16H14FN3O3S/c17-12-5-3-11(4-6-12)7-8-18-14(21)10-24-16-20-19-15(23-16)13-2-1-9-22-13/h1-6,9H,7-8,10H2,(H,18,21) | VVDBZRATVWPPJC-UHFFFAOYSA-N | [O][C][Branch2][Ring1][Ring1][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][=N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | OC(CSc1nnc(-c2ccco2)o1)=NCCc1ccc(F)cc1 | C(CSc1nnc(-c2ccco2)o1)=NCCc1ccccc1 | C16H14FN3O3S | AAAAAAAAAAAAAAEEAAAQAggAAQAAAAAAAAAAAAAAAAAAAACAAABAAAAAIAAAAAAEIAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAACAAAAAAAAAAAEAAAAACQAAIAAAAAAAAAAIAIAAIAAAAAAAAAAACAAAAAAAAAAAAAAIAAAAAAACAqAAAAAgAAEAAAAAAAAAABAAAAAAAAAAAAIIAAAAAAAAAAAAAAAAAAAAABABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAEAAAAAAAAAAAABBBAAAAgAAJAAAAAAAAAAAAhAAAAAAQAEAAIAAAAAAAAAAAAAAAA== | 24 | 38 | 26 | 40 | 3 | 3 | 347.070007 | 3.76 | 84.650002 | 0.397864 | 6 | 1 | 7 | 0.1875 | 18 | 21.817869 | 800.354187 | 0.00147 | 308.347015 | 0.013315 | 2.612419 | N-[2-(4-fluorophenyl)ethyl]-2-[(5-furan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide;N-[2-(4-fluorophenyl)ethyl]-2-[[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide;N-[2-(4-fluorophenyl)ethyl]-2-[[5-(2-furyl)-1,3,4-oxadiazol-2-yl]thio]acetamide;N-[2-(4-fluorophenyl)ethyl]-2-[(5-furan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamide;ZINC04828199 | N-[2-(4-fluorophenyl)ethyl]-2-[(5-furan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide | PubChem_0-1000Da_Random_Sample_100k | 0train
|
||||
InChI=1S/C14H24N2O2/c17-13(15-11-7-3-1-4-8-11)14(18)16-12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,17)(H,16,18) | BFCPRIFFJUHFAD-UHFFFAOYSA-N | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | O=C(NC1CCCCC1)C(=O)NC1CCCCC1 | O=C(NC1CCCCC1)C(=O)NC1CCCCC1 | C14H24N2O2 | BAAAAAAAAAAABAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAEAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 18 | 42 | 19 | 43 | 2 | 0 | 252.179993 | 1.8842 | 58.200001 | 0.737256 | 2 | 2 | 2 | 0.857143 | ##TITLE=N,N'-Dicyclohexyloxamide
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=NIST Mass Spectrometry Data Center, 1994
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=3299-64-7
##$NIST MASS SPEC NO=135916
##MOLFORM=C14 H24 N2 O2
##MW=252
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=15
##LASTX=253
##FIRSTY=85
##MAXX=253
##MINX=15
##MAXY=9999
##MINY=1
##NPOINTS=88
##PEAK TABLE=(XY..XY)
15,85 17,1 18,717 25,23
26,11 27,1171 28,2343 29,1294
30,927 39,1859 41,6913 42,1065
43,2600 44,1082 45,927 46,3720
47,44 50,36 51,133 52,129
53,872 54,1398 55,9999 56,4449
57,300 58,80 60,135 65,155
67,1723 68,282 69,346 70,851
71,206 72,175 73,43 77,162
78,46 79,463 80,210 81,1043
82,1521 83,8072 84,1172 85,172
86,55 89,5539 90,164 94,51
95,23 96,138 97,450 98,4248
99,1272 100,235 101,29 109,34
110,65 111,45 112,69 113,29
114,25 115,37 124,57 126,2398
127,1089 128,2464 129,196 141,70
152,32 153,40 154,211 155,69
168,54 169,298 171,1879 172,165
180,73 181,40 182,33 194,45
195,107 207,128 208,80 209,49
224,741 225,95 252,719 253,133
##END= | 8 | 4.59924 | 262.169128 | 0.001755 | 97.797485 | 0.007019 | 1.912371 | 3299-64-7 | N,N'-DICYCLOHEXYLOXAMIDE;N,N'-dicyclohexylethanediamide;3299-64-7;N,N'-DICYCLOHEXYLOXAMIDE;NSC317;A0655/0030444;FR-1354;NN'-Dicyclohexyloxamide;AIDS-167083;AIDS167083;Oxamide, N,N'-dicyclohexyl- | N,N'-DICYCLOHEXYLOXAMIDE | NIST_Full | 0train
|
||
InChI=1S/C8H12O2/c1-4-8(10)7(3)6(2)5-9/h4,9H,1,5H2,2-3H3 | QHZMUJHMIKAQOU-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][O][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C] | CC(CO)=C(C)C(=O)C=C | C8H12O2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAQQAAAAAAAAAAAAgAAAAAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAgAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 140.080002 | 1.0702 | 37.299999 | 0.595229 | 2 | 1 | 3 | 0.375 | 7 | 0.005709 | 177.696609 | 0.000647 | 86.509773 | 0.002579 | 3.559446 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C12H17N3/c1-3-4-5-8-6-9-10(14)11(8)15-12(9,2)7-13/h1,8-11,15H,6-7,13-14H2,2H3 | WWIANUCENXJAJN-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][N][N][C][C][Branch1][C][N][C][Ring1][Branch2][C][C][Ring1][=Branch1][C][#C][C][#C] | CC1(CN)NC2C(N)C1CC2C#CC#C | C1CC2CC1CN2 | C12H17N3 | AAAAAAAAAAAAAAEAAgAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAAAAAAAAAAEAAAAABAEIAAIAAAAAAAAAAAAgAAAAAAAAAABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAACEAAAAAAAEAgAAAAABgAAAAAEgCAAAAAAAQAAAAAAAAMAAAAAAAAAAAAACAABAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAAAAAACAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAA== | 15 | 32 | 16 | 33 | 2 | 0 | 203.139999 | -0.7244 | 64.07 | 0.492607 | 3 | 3 | 1 | 0.666667 | 9 | 0.271101 | 359.289093 | 0.000973 | 166.689713 | 0.005522 | 6.402505 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H9NO2/c9-1-3-5-6(3)8-4-2-10-7(4)5/h1,3-8H,2H2 | BYDCYMVFSAIHGA-UHFFFAOYSA-N | [O][=C][C][C][N][C][C][O][C][Ring1][Ring2][C][Ring1][Branch2][Ring1][#Branch1] | O=CC1C2NC3COC3C12 | C1OC2C1NC1CC12 | C7H9NO2 | AAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAAAEAAAAAAEAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhAAAAAABAEAAABAAAAAAAAAAAAAAAAAAAQAAAAAAEAAAAAQAAAAAEAQAAAAAAAAAAAQEAgAAAAAAAAAAAAAAAQAAAEAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 12 | 21 | 3 | 0 | 139.059998 | -0.8295 | 38.330002 | 0.481804 | 3 | 1 | 1 | 0.857143 | 8 | 0.015424 | 194.045135 | 0.000684 | 140.006516 | 0.003 | 5.332751 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H12N2O/c1-5-3-6(2)8-4-7(5)9-10/h3,6,8,10H,4H2,1-2H3 | UJUWCXINGGFLEO-UHFFFAOYSA-N | [C][C][N][C][C][=Branch1][Ring1][=N][O][C][Branch1][C][C][=C][Ring1][=Branch2] | CC1NCC(=NO)C(C)=C1 | N=C1C=CCNC1 | C7H12N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAgAAAAAAAAAAgAAAQAAAAABAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAQEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAABAAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAIAAAAABAAAAABEAAAAAAABAAAAAAAAAAAAAAAAAgAAAACAAAAAgAAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 140.089996 | 0.7546 | 44.619999 | 0.385066 | 3 | 2 | 0 | 0.571429 | 8 | 0.004995 | 184.045135 | 0.000641 | 122.578682 | 0.002691 | 4.393859 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H12N2/c1-2-3-8-5-9-4-7(8)10-6-8/h7,9-10H,4-6H2,1H3 | BGBAQRASSJNUDD-UHFFFAOYSA-N | [C][C][#C][C][C][N][C][Ring1][Ring2][C][N][C][Ring1][#Branch1] | CC#CC12CNC1CNC2 | C1NCC2NCC12 | C8H12N2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQBAAAAAAAAAAIAAAAAAAAAAAAAAAIAIAEAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAEAAIAAAAAAAAAQAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAIAAAACAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 11 | 23 | 2 | 0 | 136.100006 | -0.4289 | 24.059999 | 0.44157 | 2 | 2 | 0 | 0.75 | 7 | 0.012601 | 201.038467 | 0.000699 | 114.085197 | 0.002849 | 5.296137 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H25N5O/c1-7-10(15)8(13)5-11(2,6-17-7)16-9(14)3-4-12/h7-8,10H,3-6,12-13,15H2,1-2H3,(H2,14,16) | HQBDAKVDFIURDQ-UHFFFAOYSA-N | [C][C][O][C][C][Branch1][C][C][Branch1][#Branch2][C][C][Branch1][C][N][C][Ring1][=Branch2][N][N][=C][Branch1][C][N][C][C][N] | CC1OCC(C)(CC(N)C1N)N=C(N)CCN | C1CCCOCC1 | C11H25N5O | AAAAAAAAAAAAAAEAAAAAAAAQAgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAQAAAAAAAAAAAIAAAAAAAAAAAEAAAAAAAAAEAgAAAAAAAJAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAEAAACAAAAAgAAAAAAgAAAAAEgAAAAEAAAAAAAAAAAAIAAAAAAAAAQAABAAABACAACAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAACAAQAAAEBAAAAAAACAAAAAAAAAAAAAAAAAAAEAAAAAA== | 17 | 42 | 17 | 42 | 1 | 0 | 243.210007 | -1.0855 | 125.669998 | 0.370173 | 5 | 4 | 3 | 0.909091 | 10 | 0.420208 | 272.587402 | 0.001132 | 208.732315 | 0.00661 | 5.08312 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H12N2/c1-3-10-8(9)6(2)7-4-5-7/h3,7H,1-2,4-5H2,(H2,9,10) | VOIHCFJEYQKILO-UHFFFAOYSA-N | [C][=C][N][C][=Branch1][C][=N][C][=Branch1][C][=C][C][C][C][Ring1][Ring1] | C=CNC(=N)C(=C)C1CC1 | C1CC1 | C8H12N2 | AAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACIAAAAAAAAAABAAEAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAQAAEAAAAAAAEAEAAAAAEgAAAAAAAAAAAABAQAAAAAAAQAAAgAAAAACAAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 136.100006 | 1.66297 | 35.880001 | 0.448978 | 1 | 2 | 3 | 0.375 | 8 | 0.005166 | 177.696609 | 0.000733 | 89.441345 | 0.002539 | 3.996927 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H12O2/c1-3-4-8(5-9)6(2)7(8)10/h1,6-7,9-10H,4-5H2,2H3 | ZFPTUHVFXKRDPJ-UHFFFAOYSA-N | [C][C][C][Branch1][C][O][C][Ring1][Ring2][Branch1][Ring1][C][O][C][C][#C] | CC1C(O)C1(CO)CC#C | C1CC1 | C8H12O2 | AAAAAAAAAAgAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAIAAAAAAACAAAAAACAEAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAACAAAAAAAAAAABAAAAAgAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 140.080002 | -0.001 | 40.459999 | 0.5299 | 2 | 2 | 2 | 0.75 | 6 | 0.412123 | 160.586624 | 0.000801 | 86.189476 | 0.002631 | 4.622675 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H11NO/c1-2-5-3-7-8(5)6(9)4-10-7/h1,5-8H,3-4,9H2 | MXNMZCNXCVJXHI-UHFFFAOYSA-N | [N][C][C][O][C][C][C][Branch1][Ring1][C][#C][C][Ring1][=Branch2][Ring1][=Branch1] | NC1COC2CC(C#C)C12 | C1CC2CCC2O1 | C8H11NO | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAAAAAAAAAAAAAAAAAEABAAAAAAAAAgAAAAAAAAAAAQAAAAAAEAAAAAAAAAACEAAAAAAAEAAAAAAAAgAAAAIAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAACAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAIAAEAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 137.080002 | -0.0182 | 35.25 | 0.476203 | 2 | 1 | 0 | 0.75 | 7 | 0.5372 | 178.186844 | 0.000816 | 113.097992 | 0.002808 | 5.197112 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H8N2O2/c1-8-2-6(3-9)4-10-5-7-8/h3-5H,2H2,1H3 | PKSWHANJCGFNJW-UHFFFAOYSA-N | [C][N][C][C][Branch1][Ring1][C][=O][=C][O][C][=N][Ring1][=Branch2] | CN1CC(C=O)=COC=N1 | C1=COC=NNC1 | C6H8N2O2 | AAAAAAAAAABAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAQAAAAAAAAAAAAAAAAEAAQAAAAAAAAAABAEAAABAAQAAAAAAAAAAAgAAAAAAAAAAAAAAABAAAAAAAECAAAAAAAAAAAAQAAAAAAAAggAAAAAAAAAAAAACAAAAQAAIAAAAAAAAAAAAAAAACAAAABAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAABAAAAAAAAAAAAAAAAA== | 10 | 18 | 10 | 18 | 1 | 0 | 140.059998 | -0.0255 | 41.900002 | 0.480315 | 4 | 0 | 1 | 0.333333 | 9 | 0.004371 | 186.186844 | 0.00078 | 138.768158 | 0.002739 | 4.504059 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C13H17NO2/c1-7-4-10-5-8(2)13(9(3)15)12(14-16)6-11(7)10/h5,7,11,16H,4,6H2,1-3H3 | JCSIJEKSDOCESD-UHFFFAOYSA-N | [C][C][C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][#Branch1][C][C][Ring1][=N][Ring1][O][=N][O] | CC1CC2=CC(C)=C(C(C)=O)C(CC12)=NO | N=C1C=CC=C2CCC2C1 | C13H17NO2 | AAAAAAAAAAIAABAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAAAQAACAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAABAAAAAAAAAAAIAgACQAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAoAAAAAAgAAAAAAAACgAAAAAAAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAABAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAEAAAAgAAAAAAEAAAQAAAAAAgAAgAAAAAgAAAAAAAAAAAAAAAAACAAAA== | 16 | 33 | 17 | 34 | 2 | 0 | 219.130005 | 2.7082 | 49.66 | 0.544211 | 3 | 1 | 1 | 0.538462 | 9 | 0.464763 | 429.213562 | 0.001045 | 166.460892 | 0.006055 | 4.296914 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H9ClO/c1-4-5(2)9-6(3)7(4)8/h1-3H3 | YBEDBWQDAZRWGU-UHFFFAOYSA-N | [C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][C][O][Ring1][Branch2] | CC1=C(C)C(Cl)=C(C)O1 | c1ccoc1 | C7H9ClO | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 18 | 9 | 18 | 1 | 1 | 144.029999 | 2.85826 | 13.14 | 0.545913 | 1 | 0 | 0 | 0.428571 | 5 | 0.006944 | 202.56517 | 0.000605 | 95.614708 | 0.002203 | 2.693859 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H17NO4S/c1-6-9-8(4-17(6,13)14)12-7-3-16-11(2,5-15-9)10(7)12/h6-10H,3-5H2,1-2H3 | JSEWGFHRWYUTDI-UHFFFAOYSA-N | [C][C][C][O][C][C][Branch1][C][C][O][C][C][C][Ring1][=Branch1][N][Ring1][Ring1][C][Ring1][O][C][S][Ring1][=C][=Branch1][C][=O][=O] | CC1C2OCC3(C)OCC4C3N4C2CS1(=O)=O | O=S1(=O)CC2OCC3OCC4C3N4C2C1 | C11H17NO4S | AQAAAAAAAACAAAAAAAAAAAAAAAAQAAEAAIAAIAAAAAAAAhAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQBAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAECAAIAAAAAAAAAAAAoAAAAAEgAAAAAAABgAACAAAAAAAAAAAgAAAQAAAAAABAAAACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAIAAAAAAAAAAgIAAAAAAAAAAAAAAgAAAAAQAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 17 | 34 | 20 | 37 | 4 | 0 | 259.089996 | -0.5876 | 55.610001 | 0.544433 | 5 | 0 | 0 | 1 | 10 | 3.066227 | 477.863098 | 0.001087 | 285.369171 | 0.006839 | 5.521765 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C14H18O2/c1-8-10-4-2-3-9-5-6-11(13(9)15)14(16)12(8)7-10/h2,4,8-12H,3,5-7H2,1H3 | UNEQYARKJAFONR-UHFFFAOYSA-N | [C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][C][=C][Ring1][N][C][Ring1][Branch2][=O] | CC1C2CC1C(=O)C1CCC(CC=C2)C1=O | O=C1C2CC=CC3CC(C3)C(=O)C1CC2 | C14H18O2 | AAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAQAAAAAAAAAACAAAAAAAAAAAAIAAAAAAAAAABAAAgAAAAARAAAAAAAAAACAAAAAAAAAAAAAAEAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAQAAgAACAAAAAAAAQAABAAAAAAAAAAAAAAAAAAAACEQACAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAAQAEEAAAAAAA== | 16 | 34 | 18 | 36 | 4 | 0 | 218.130005 | 2.3829 | 34.139999 | 0.46188 | 2 | 0 | 0 | 0.714286 | 8 | 3.515772 | 368.931641 | 0.001128 | 152.869171 | 0.006715 | 6.011333 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H14N2O3/c1-10-5-11(2,16-9(12)15-10)8(10)6-3-4-7(14)13-6/h3,8,12H,4-5H2,1-2H3,(H,13,14) | PIEGYTLKROZOOV-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][C][Branch1][=Branch2][O][C][=Branch1][C][=N][O][Ring1][Branch2][C][Ring1][=Branch2][C][=C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | CC12CC(C)(OC(=N)O1)C2C1=CCC(=O)N1 | N=C1OC2CC(O1)C2C1=CCC(=O)N1 | C11H14N2O3 | AAAAAAgBAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAgAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAACAAABAAAAAAAAAAgAAAAAAAAACAAAAABAEAAAAAAAEAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAABAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABAwAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAIAAAABAAAAAAAAAAAgAAAgAAAAAAAAAIAAAAAAAAAAAAAQAAgAAAAAAAAAAAAAAAAAAAAAAAAIAAA== | 16 | 30 | 18 | 32 | 3 | 0 | 222.100006 | 0.90907 | 71.410004 | 0.692302 | 4 | 2 | 1 | 0.636364 | 11 | 0.636018 | 422.51062 | 0.001202 | 183.121048 | 0.005462 | 5.689187 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C12H19N3O/c1-6-3-8-4-10(6)15-11-9(5-13)12(11,16-8)7(2)14/h6-11,15H,3-4,14H2,1-2H3 | NZPHEBUSBSQJSP-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][O][C][C][C][Branch1][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][N][C][Ring1][#Branch2][C][Ring1][O][C][#N] | CC(N)C12OC3CC(C)C(C3)NC1C2C#N | C1CC2CC1NC1CC1O2 | C12H19N3O | IgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIIAAQAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAEABAAAAAAAAIAAAAAAAABEAAAAAAAAAAAABAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEkAAAAAAAAQAAAAAAEAYAAAAIAAAIAAAAAAAAAAUACAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAgAAAACAAAABAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAA== | 16 | 35 | 18 | 37 | 3 | 0 | 221.149994 | 0.38128 | 71.07 | 0.671328 | 4 | 2 | 1 | 0.916667 | 9 | 1.121402 | 350.663269 | 0.001201 | 203.634079 | 0.006206 | 6.261754 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C12H19NO4/c1-7(2)11-10-8(15)3-4-12(10,17-6-14)9(16)5-13-11/h6-8,10-11,13,15H,3-5H2,1-2H3 | CLLFXEVCBCYEKD-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][N][C][C][=Branch1][C][=O][C][Branch1][N][C][C][C][Branch1][C][O][C][Ring1][O][Ring1][=Branch1][O][C][=O] | CC(C)C1NCC(=O)C2(CCC(O)C12)OC=O | O=C1CNCC2CCCC12 | C12H19NO4 | AgAAAAAAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAACAAAACIAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAABAAAAADAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAEAAIAAAAAAAAAAQAggAAAIAEgAAiAAAAAQAAAAAAIQAAAAAAAAAAAAAAAIAAAAAAAAAIAAACAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAgIAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAACAAAAAAAAAACAAAAAAAAAAAA== | 17 | 36 | 18 | 37 | 2 | 0 | 241.130005 | -0.134 | 75.629997 | 0.672947 | 5 | 2 | 3 | 0.833333 | 11 | 0.690422 | 330.467316 | 0.001057 | 204.421555 | 0.00638 | 4.879444 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C14H16O2/c1-10-5-3-4-6-13-14(15)12(9-16-13)8-11(2)7-10/h3,5,7-9,15H,4,6H2,1-2H3 | XSSPABDERPZDJI-UHFFFAOYSA-N | [C][C][=C][C][Branch1][C][C][=C][C][=C][O][C][Branch1][#Branch1][C][C][C][=C][Ring1][=N][=C][Ring1][=Branch2][O] | CC1=CC(C)=CC2=COC(CCC=C1)=C2O | C1=CC=Cc2coc(c2)CCC=C1 | C14H16O2 | EAAAAAAAAAABABAAAAAAAgAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAACAAAAAAAAQAAAAAAAAAAAAAAAABAAAAAAAAIAAAAAAAAAAAAAAAAAAEAgAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAQAIAAAAAAAAAAAAAAIAAAAACCAAAAAAAAAAAAAAABAAAAAAAAAAAAEAAAAAAAEAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAARACEAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAA== | 16 | 32 | 17 | 33 | 2 | 1 | 216.119995 | 3.8372 | 33.369999 | 0.714443 | 2 | 1 | 0 | 0.285714 | 9 | 0.465249 | 472.924835 | 0.00117 | 148.189468 | 0.006072 | 4.681321 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H12N2O/c1-4-8-9-5-6(2)7(3)10/h5,8H,2,4H2,1,3H3 | HLZBQXUYPBWDRY-UHFFFAOYSA-N | [C][C][N][N][=C][C][=Branch1][C][=C][C][Branch1][C][C][=O] | CCNN=CC(=C)C(C)=O | C7H12N2O | AAAAAAAAAEAAAIEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQCAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAABAIAAAIAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAEIAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 140.089996 | 0.7269 | 41.459999 | 0.355045 | 3 | 1 | 4 | 0.428571 | 8 | 0.003858 | 160.989044 | 0.000607 | 105.425049 | 0.002648 | 3.795791 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C9H14O/c1-3-6-9(4-2)7-5-8-10/h6,10H,3-4,8H2,1-2H3 | XNTNIFCWCBLTLX-UHFFFAOYSA-N | [C][C][C][=C][Branch1][Ring1][C][C][C][#C][C][O] | CCC=C(CC)C#CCO | C9H14O | AAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAACAAAAAAAgAAAAAAAAAAAAAAAAAAACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAACAAAAAAAAAAAAAgAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 9 | 23 | 0 | 0 | 138.100006 | 1.7285 | 20.23 | 0.576023 | 1 | 1 | 2 | 0.555556 | 7 | 0.005047 | 157.302414 | 0.000646 | 68.339851 | 0.002605 | 3.665531 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C13H20N2O2/c1-4-9(7-14)13-10(16)5-6-15(8-11(13)17)12(13,2)3/h9,11,17H,4-6,8H2,1-3H3 | XSBLEQSUVKEDIE-UHFFFAOYSA-N | [C][C][C][Branch1][Ring1][C][#N][C][C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][C][Ring1][Branch2][=O][C][Ring1][#Branch2][Branch1][C][C][C] | CCC(C#N)C12C(O)CN(CCC1=O)C2(C)C | O=C1CCN2CCC1C2 | C13H20N2O2 | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAABAAAAAAEAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAAAAAAAAAAAABAAABAAAAAAAAAAIAAABAABAAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAABEgAAAAABAAAAAAAAAAAAAAAAAAAAAAAABAIABAAAgAAAAAAAAQAAAhJBAAIAAAAAAAIAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAgAAAgAAAAAEAAABAAAAAAAAAAAAAAAAAAA== | 17 | 37 | 18 | 38 | 2 | 0 | 236.149994 | 0.95048 | 64.330002 | 0.775016 | 4 | 1 | 2 | 0.846154 | 10 | 1.352786 | 385.370941 | 0.001072 | 195.859634 | 0.006349 | 5.670698 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9) | BSCCSDNZEIHXOK-UHFFFAOYSA-N | [N][=C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N=C(O)Oc1ccccc1 | c1ccccc1 | C7H7NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAACAAAAAAAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAQAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgBAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 1 | 137.050003 | 1.55817 | 53.310001 | 0.455494 | 2 | 2 | 1 | 0 | ##TITLE=Carbamic acid, phenyl ester
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=MASS SPECTROMETRY CENTER, UNIV. OF UTAH ALDRICH P02140-4
##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=622-46-8
##$NIST MASS SPEC NO=52735
##MOLFORM=C7 H7 N O2
##MW=137
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=12
##LASTX=137
##FIRSTY=202
##MAXX=137
##MINX=12
##MAXY=9999
##MINY=11
##NPOINTS=48
##PEAK TABLE=(XY..XY)
12,202 14,167 15,508 16,459
25,127 26,608 27,966 29,1327
30,172 31,311 36,171 37,878
38,1894 39,6371 40,2390 41,251
42,890 43,3234 44,1702 46,11
47,370 49,317 50,1042 51,1126
53,487 54,79 55,1345 60,150
61,432 62,693 63,1278 64,523
65,5051 66,7096 67,482 68,339
73,208 74,331 75,164 76,79
77,273 79,95 92,11 93,455
94,9999 95,1321 96,101 137,324
##END= | 7 | 0.384463 | 220.307526 | 0.000893 | 96.078445 | 0.002644 | 2.159807 | 622-46-8 | Phenyl carbamate;carbamic acid phenyl ester;622-46-8;NSC 66509;P21404_ALDRICH;NCI60_022430;Carbamic acid, phenyl ester;NSC66509;Phenyl carbamate;InChI=1/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9;ZINC00404454;AI3-50866;CCRIS 5071;Carbamic acid, phenyl ester (8CI)(9CI);EINECS 210-737-1 | Phenyl carbamate | NIST_Full | 0train
|
||
InChI=1S/C8H15NO/c1-8-4-6(9)2-3-7(8)10-5-8/h6-7H,2-5,9H2,1H3 | VHOLCAQZNMAVQE-UHFFFAOYSA-N | [C][C][C][O][C][Ring1][Ring2][C][C][C][Branch1][C][N][C][Ring1][=Branch2] | CC12COC1CCC(N)C2 | C1CCC2OCC2C1 | C8H15NO | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAgAAAAAQAAAEAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAgAAAAgEgAAAAIAAAAAAAAAAAAIAAAAAAAAAQAAAAAABAAAAAAAIBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAA== | 10 | 25 | 11 | 26 | 2 | 0 | 141.119995 | 0.9027 | 35.25 | 0.543754 | 2 | 1 | 0 | 1 | 6 | 0.016978 | 148.193024 | 0.000642 | 110.003258 | 0.002878 | 4.297434 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H14O/c1-4-8-7(3)6(2)5-9(8)10/h4,6,8-10H,1,3,5H2,2H3 | SLQCQJCXUZSQAK-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][=C][C][Ring1][Branch2][=C] | CC1CC(O)C(C=C)C1=C | C=C1CCCC1 | C9H14O | AEAAAggAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAEwACAAAACAAABAABAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAACAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 138.100006 | 1.7455 | 20.23 | 0.547151 | 1 | 1 | 1 | 0.555556 | 6 | 0.011438 | 160.111206 | 0.000683 | 81.359398 | 0.002642 | 4.601842 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H3N3O2/c9-3-1-2-6-5-4(3)7-10-8-5/h1-2H,(H,6,8) | JJZTYJRSXCMSBC-UHFFFAOYSA-N | [O][=C][C][=C][N][=C][N][O][N][=C][Ring1][=Branch2][Ring1][Branch1] | O=C1C=CN=C2NON=C12 | O=c1ccnc2[nH]onc1-2 | C5H3N3O2 | AAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAABAgAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAABAEAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAQAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAARAAAAAAAAAAAEAAQAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAQAAABAAAAAAAAAAAA== | 10 | 13 | 11 | 14 | 2 | 0 | 137.020004 | -0.1373 | 71.779999 | 0.548218 | 4 | 1 | 0 | 0 | 9 | 0.005379 | 363.435913 | 0.000765 | 155.762115 | 0.003007 | 3.531749 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H14N2/c1-8-5-3-2-4-6-9-10-7-8/h5-6,10H,2-4,7H2,1H3 | GTUODALIGJLHOQ-UHFFFAOYSA-N | [C][C][=C][C][C][C][C][=N][N][C][Ring1][=Branch2] | CC1=CCCCC=NNC1 | C1=CCNN=CCCC1 | C8H14N2 | AAEAAgAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAIAgAAAAAAAAAABAAAgAAAACAAAAAAAAAAAgAAAAAAAAgCA== | 10 | 24 | 10 | 24 | 1 | 0 | 138.119995 | 1.692 | 24.389999 | 0.506027 | 2 | 1 | 0 | 0.625 | 7 | 0.005419 | 147.336578 | 0.000641 | 94.425049 | 0.002664 | 4.315378 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C3H7ClO3S/c1-8(5,6)7-3-2-4/h2-3H2,1H3 | FMMYTRQXHORTCU-UHFFFAOYSA-N | [C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][Cl] | CS(=O)(=O)OCCCl | C3H7ClO3S | ACAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAIAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAABAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 8 | 15 | 7 | 14 | 0 | 0 | 157.979996 | 0.2014 | 43.369999 | 0.435552 | 3 | 0 | 3 | 1 | 6 | 0.003716 | 138.607529 | 0.000592 | 108.823738 | 0.001745 | 2.683185 | 3570-58-9 | 2-Chloroethyl methanesulfonate;methanesulfonic acid 2-chloroethyl ester;3570-58-9;.beta.-Chloroethylmethanesulfonate;2-CHLOROETHYLMETHANESULFONATE;2-Chloroethyl methanesulfonate;2-Chloroethylmethanesulfonate, puriss;CB 1506;Ethanol, 2-chloro-, methanesulfonate;Methanesulfonic acid, 2-chloroethyl ester;NSC 18016;NSC18016;WLN: WS1&O2G;ZINC01768592;2-Chloroethyl methanesulphonate;AI3-26395;BRN 1754022;Chloroethyl methanesulfonate;Chloroethyl methanesulphonate;EINECS 222-672-6;Methanesulfonic acid, chloroethyl ester;beta-Chloroethylmethanesulfonate;C41703_ALDRICH | 2-Chloroethyl methanesulfonate | NIST_Full | 0train
|
||||
InChI=1S/C5H11N3O2/c1-10-8(4-6)3-2-5(7)9/h4,6H,2-3H2,1H3,(H2,7,9) | WBVNYPSACGZTGQ-UHFFFAOYSA-N | [C][O][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=N] | CON(CCC(N)=O)C=N | C5H11N3O2 | AAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAgAAAAIAABAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAACAAAAABAAAAADAAAAAAAAAAAAAAACAAIAAAAAAAgAAAAACAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAgAAAAgAIAAAAAAAAAAAAAAA== | 10 | 21 | 9 | 20 | 0 | 0 | 145.089996 | -0.66773 | 79.410004 | 0.305746 | 3 | 2 | 5 | 0.6 | 8 | 0.003857 | 126.06147 | 0.000647 | 147.469284 | 0.002635 | 3.667181 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C16H15N/c1-2-16(13-17,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 | NQCFFHSZJWFYEU-UHFFFAOYSA-N | [C][C][C][Branch1][Ring1][C][#N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC(C#N)(c1ccccc1)c1ccccc1 | c1ccc(Cc2ccccc2)cc1 | C16H15N | AAAAAAEAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAgAAAAEAAAAAAAAAAAAAAACAAAABAAAAAAAAAAAAAAAAAAAAAABAABABAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAgAAAA== | 17 | 32 | 18 | 33 | 2 | 2 | 221.119995 | 3.90628 | 23.790001 | 0.770576 | 1 | 0 | 3 | 0.1875 | 8 | 1.31367 | 468.726379 | 0.001096 | 84.078445 | 0.004763 | 2.02652 | 5558-68-9 | 2,2-di(phenyl)butanenitrile;2,2-di(phenyl)butyronitrile;5558-68-9;EINECS 226-926-7;ST5443118;Benzeneacetonitrile, .alpha.-ethyl-.alpha.-phenyl-;2,2-Diphenylbutyronitrile;NSC62705 | 2,2-di(phenyl)butanenitrile | NIST_Full | 0train
|
|||
InChI=1S/C6H8N2O2/c1-10-8-3-2-6(9)5(7)4-8/h2-4H,7H2,1H3 | RYYPHVRHVFKZDN-UHFFFAOYSA-N | [C][O][N][C][=C][C][=Branch1][C][=O][C][Branch1][C][N][=C][Ring1][Branch2] | CON1C=CC(=O)C(N)=C1 | O=c1cc[nH]cc1 | C6H8N2O2 | AAAIAAAAAAAAAADAAAAAAAAAAAAEAAAAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAABAAACAAAAAAAABAAAAAAAAAAAAAwAAAAAgAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAACAAAAABAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAAAAAAAAA== | 10 | 18 | 10 | 18 | 1 | 1 | 140.059998 | -0.5111 | 57.25 | 0.571139 | 4 | 1 | 1 | 0.166667 | 7 | 0.005502 | 279.321472 | 0.000673 | 158.266769 | 0.002765 | 3.422305 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H7N3O/c1-4-5(2-7)3-9(10)6(4)8/h3,10H,8H2,1H3 | PXOLSTHWMNGUGV-UHFFFAOYSA-N | [C][C][=C][Branch1][C][N][N][Branch1][C][O][C][=C][Ring1][#Branch1][C][#N] | CC1=C(N)N(O)C=C1C#N | c1cc[nH]c1 | C6H7N3O | AAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAABAAMAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAEAAgAAAAAAAAAAAAAAAAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 1 | 137.059998 | 0.4877 | 74.970001 | 0.510697 | 4 | 2 | 0 | 0.166667 | 7 | 0.476133 | 294.676941 | 0.000808 | 133.129425 | 0.002683 | 3.494136 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H20N4O/c1-3-11(8(2)5-13-11)4-9(6-16)10-12-7-14-15-10/h7-9,13,16H,3-6H2,1-2H3,(H,12,14,15) | BOCOTCCARINGNA-UHFFFAOYSA-N | [C][C][C][Branch1][=C][C][C][Branch1][Ring1][C][O][C][=N][N][C][=N][Ring1][Branch1][N][C][C][Ring1][=N][C] | CCC1(CC(CO)C2=NNC=N2)NCC1C | c1nc(CCC2CCN2)n[nH]1 | C11H20N4O | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAACAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAEAABCAAAAAAAAIAgAAAAAgAAAAAAAAAAAAAAACAAAACAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAABAEEAAAAQAAAAAAAAAAgAAAAAEgAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAIACAAAAAAgAAAABAAAAEABAAAABAIAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAABAgAAAAAAAAACAAAAAAAAABAAAAQAAA== | 16 | 36 | 17 | 37 | 2 | 1 | 224.160004 | 0.6588 | 73.830002 | 0.686617 | 4 | 3 | 5 | 0.818182 | 11 | 0.186391 | 322.735382 | 0.001104 | 190.170395 | 0.006183 | 5.278955 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H9N3O2/c1-8(4-9)3-7-2-5(6)10/h3-4H,2H2,1H3,(H2,6,10) | IRYOAWSDCPYBMU-UHFFFAOYSA-N | [C][N][Branch1][Ring1][C][=O][C][=N][C][C][Branch1][C][N][=O] | CN(C=O)C=NCC(N)=O | C5H9N3O2 | AAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAIAAAAAABAABAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAQAAAAAAAAEgAAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAgAAAAAAAAgAAAAAAAAAAAAA== | 10 | 19 | 9 | 18 | 0 | 0 | 143.070007 | -1.4118 | 75.760002 | 0.297942 | 3 | 1 | 4 | 0.4 | 8 | 0.004466 | 154.972046 | 0.000682 | 145.902237 | 0.002639 | 4.002088 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H10N2O/c1-3-6-5(2)8-9-7(6)4-10/h3-6,8H,1H2,2H3 | VGVUEEKJYGWIMW-UHFFFAOYSA-N | [C][C][N][N][=C][Branch1][Ring1][C][=O][C][Ring1][#Branch1][C][=C] | CC1NN=C(C=O)C1C=C | C1=NNCC1 | C7H10N2O | AAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAEAAAAAAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAACBAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAgAAAAAggAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAgACAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAiAAAAAAAAAAAAAAAAAAAAAAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 138.080002 | 0.3352 | 41.459999 | 0.441187 | 3 | 1 | 2 | 0.428571 | 8 | 0.005299 | 186.045135 | 0.000669 | 118.859634 | 0.002669 | 5.095842 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H15N/c1-7(9)3-2-4-8-5-6-8/h2,4,7-8H,3,5-6,9H2,1H3 | NTQALUFGXSDVSQ-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][C][=C][C][C][C][Ring1][Ring1] | CC(N)CC=CC1CC1 | C1CC1 | C8H15N | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAgAAAAAQgAAAAAAAAAAAAAAIAAIAAAAAEAAEAAAAAAAAAAAAAAEIAAAABAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABA== | 9 | 24 | 9 | 24 | 1 | 0 | 125.120003 | 1.6899 | 26.02 | 0.570594 | 1 | 1 | 3 | 0.75 | 6 | 0.006224 | 101.135262 | 0.000627 | 61.663406 | 0.002313 | 3.414252 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H8N2O2/c7-5-8-6(3-9)1-4(2-6)10-5/h3-4H,1-2H2,(H2,7,8) | PJRIINSHUVBQHD-UHFFFAOYSA-N | [N][=C][N][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][Ring2][O][Ring1][#Branch1][C][=O] | N=C1NC2(CC(C2)O1)C=O | N=C1NC2CC(C2)O1 | C6H8N2O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAEAAAAAAAAAACAAAAAAAAAAAAAAAACAACAAAAABAEAgABAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAQAAgAAEAAAAAAAAAAAAAQAAgAAAAAEAAAAAAAAAQAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAgAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 18 | 11 | 19 | 3 | 0 | 140.059998 | -0.35893 | 62.18 | 0.488812 | 3 | 2 | 1 | 0.666667 | 9 | 0.006254 | 195.9245 | 0.000751 | 136.121048 | 0.00275 | 5.413765 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H12O2/c1-5-3-7-4-8-6(5)2/h5-6H,3-4H2,1-2H3 | YMXZGCMNTIZHDC-UHFFFAOYSA-N | [C][C][C][O][C][O][C][Ring1][=Branch1][C] | CC1COCOC1C | C1COCOC1 | C6H12O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAABAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 8 | 20 | 8 | 20 | 1 | 0 | 116.080002 | 1.0153 | 18.459999 | 0.470054 | 2 | 0 | 0 | 1 | 5 | 0.515569 | 62.928787 | 0.000737 | 88.944359 | 0.001968 | 3.840036 | 1121-20-6;15042-60-1 | 4,5-Dimethyl-1,3-dioxane;1121-20-6;15042-60-1;trans-4,5-Dimethyl-1,3-dioxane;4,5-Dimethyl-1,3-dioxane;trans 4,5-Dimethyl-1,3-dioxane;1,3-Dioxane, 4,5-dimethyl-;m-Dioxane, 4,5-dimethyl- | 4,5-Dimethyl-1,3-dioxane | GDB10_2.2M_Full | 0train
|
|||
InChI=1S/C8H10O2/c1-3-5-6-4(2-9)7(3)10-8(5)6/h4-9H,1-2H2 | QBOOQLAAYXWGOH-UHFFFAOYSA-N | [O][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=C][C][Ring1][#Branch1][Ring1][=Branch1] | OCC1C2C3OC1C(=C)C23 | C=C1C2CC3C(O2)C13 | C8H10O2 | AAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAEAAABAAAQAAAAAAAAAAAAAEIAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAABAABAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAACAAA== | 10 | 20 | 12 | 22 | 4 | 0 | 138.070007 | 0.1781 | 29.459999 | 0.523576 | 2 | 1 | 1 | 0.75 | 6 | 0.036304 | 211.303131 | 0.000834 | 121.793991 | 0.0029 | 6.189457 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H10O3S/c1-5-4-6(2,3)10(7,8)9-5/h1,4H2,2-3H3 | WBCITLORIOXSEO-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][C][=Branch1][C][=C][O][S][Ring1][#Branch1][=Branch1][C][=O][=O] | CC1(C)CC(=C)OS1(=O)=O | C=C1CCS(=O)(=O)O1 | C6H10O3S | AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAIAIAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAEAAEAAAAIAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 162.039993 | 1.0288 | 43.369999 | 0.49951 | 3 | 0 | 0 | 0.666667 | 8 | 0.005003 | 260.717529 | 0.000658 | 134.20903 | 0.002271 | 4.217227 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H18N2O2S/c1-3-7-6(2)8-4-9(8)17(15,16)10-5-11(13)14-12(7)10/h6-9H,3-5H2,1-2H3,(H2,13,14) | VEUWXKUDHXAQEY-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring1][O][N][C][=Branch1][C][=N][C][Ring1][=Branch1] | CCC1C(C)C2CC2S(=O)(=O)C2=C1NC(=N)C2 | N=C1CC2=C(CCC3CC3S2(=O)=O)N1 | C12H18N2O2S | gAAAAAAAAAAAAAEAAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAQQgAAACAAAAEAAEAAAAAAAAAAAAAACAAAAAAAAAAAAIAAAAAAAAAAADCAAAABAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACAAABAAgAAAABAAAAAAAAAAAEAAAAAAAAAAAAAAEAAAEAAAAAACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAEAAAAAAAAAAAAAAAEAAAAAAAAA== | 17 | 35 | 19 | 37 | 3 | 0 | 254.110001 | 1.64777 | 70.019997 | 0.747173 | 3 | 2 | 1 | 0.75 | 12 | 3.189099 | 520.623718 | 0.001199 | 221.405258 | 0.006681 | 5.493783 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H15N3/c1-5-3-4-6(5)7(8)10-9-2/h5-6,9H,3-4H2,1-2H3,(H2,8,10) | AZAKFUABBMMLMD-UHFFFAOYSA-N | [C][N][N][C][=Branch1][C][=N][C][C][C][C][Ring1][Ring2][C] | CNNC(=N)C1CCC1C | C1CCC1 | C7H15N3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAQAACAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAQAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAAAQACAAIAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 25 | 10 | 25 | 1 | 0 | 141.130005 | 0.73377 | 47.91 | 0.301519 | 2 | 3 | 2 | 0.857143 | 7 | 0.006783 | 132.812912 | 0.000682 | 96.729057 | 0.002732 | 4.269361 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H8N2O/c1-7-2-4-3-8-9-5(4)6(7)10-7/h3,6H,2H2,1H3,(H,8,9) | WXHCEMPXXDSPAX-UHFFFAOYSA-N | [C][C][C][C][=C][N][N][=C][Ring1][Branch1][C][Ring1][Branch2][O][Ring1][=Branch2] | CC12CC3=CNN=C3C1O2 | c1[nH]nc2c1CC1OC21 | C7H8N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAgAEEkAAAAAAAAQAAgAAAAAAAAIAAAAAABAAAAAABAAAAAAAgAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAACAggAAEAAAAAAAAAAAAAAAABAAgAAAAA== | 10 | 18 | 12 | 20 | 3 | 1 | 136.059998 | 0.7958 | 41.209999 | 0.535681 | 2 | 1 | 0 | 0.571429 | 8 | 0.014618 | 293.551147 | 0.00082 | 152.764893 | 0.002923 | 4.847335 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C13H15NO/c1-4-13-6-12(15)9(3)10(13)5-8(2)11-7-14(11)13/h1,5,9-11H,6-7H2,2-3H3 | ALQIQMOPSZEHCD-UHFFFAOYSA-N | [C][C][C][C][=C][Branch1][C][C][C][C][N][Ring1][Ring1][C][Ring1][Branch2][Branch1][=Branch1][C][C][Ring1][O][=O][C][#C] | CC1C2C=C(C)C3CN3C2(CC1=O)C#C | O=C1CC2C=CC3CN3C2C1 | C13H15NO | AAAAAAAAAAAAAAAAABAAAAAgAAAACAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAQAAAAAAAAAQAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAABAAABAAAAAAAAIAIAAAAAEAAAAAAAAAAAAAAAAAAAABgSECAEQAAAEAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAABAQAAAAQEAAAAAAAAAAAAACABAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAEAAAAAAAAAAAAAAAAAAAAA== | 15 | 30 | 17 | 32 | 3 | 0 | 201.119995 | 1.2276 | 20.08 | 0.333555 | 2 | 0 | 0 | 0.615385 | 10 | 0.772885 | 416.742126 | 0.001067 | 182.385712 | 0.005863 | 5.337652 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H15NO/c1-7-3-2-5-9-8(7)4-6-10/h2-3,7-10H,4-6H2,1H3 | XPIQRJWRSBKRCE-UHFFFAOYSA-N | [C][C][C][=C][C][N][C][Ring1][=Branch1][C][C][O] | CC1C=CCNC1CCO | C1=CCNCC1 | C8H15NO | AAAAAIAAAAAAAAEAAAAAAAAAAAAAgAAAAAAAQAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAACAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAIAAAAABAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAACAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAACAAAAAAgAAAAAAIAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAQAAA== | 10 | 25 | 10 | 25 | 1 | 0 | 141.119995 | 0.5329 | 32.259998 | 0.549827 | 2 | 2 | 2 | 0.75 | 7 | 0.005448 | 122.426003 | 0.00065 | 97.062149 | 0.002743 | 4.249463 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C4H12N2O3S/c1-4(7)3-10(8,9)6-5-2/h4-7H,3H2,1-2H3 | BSINLTMORPVJFQ-UHFFFAOYSA-N | [C][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][O] | CNNS(=O)(=O)CC(C)O | C4H12N2O3S | AgAAAAQAAAAAAAEAAAAAAAAAAAAAAgAAAAAAAAgAAAAAAAAIAAAAAAAAAEAAAAAAAAAAABAAAABAAAAAAIAAAAAAAAAAAAAAAAAAAAAQAAAABAAAAAAAAAAAAAIAAAAAAAAAAIAAAAAAAAAAABAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 168.059998 | -1.579 | 78.43 | 0.44269 | 4 | 3 | 4 | 1 | 8 | 0.747787 | 174.941727 | 0.00079 | 140.464157 | 0.002434 | 3.783335 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C11H9N5/c1-12-11-14-10-7-4-2-3-5-8(7)13-6-9(10)15-16-11/h2-6H,1H3,(H,12,14,16) | IJHKEEBMQBKHPU-UHFFFAOYSA-N | [C][N][=C][N][=N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][NH1][Ring1][=C] | CN=c1nnc2cnc3ccccc3c2[nH]1 | N=c1nnc2cnc3ccccc3c2[nH]1 | C11H9N5 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAEAAAgAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAIAAAAAAAAAEAAAAAIAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAQAAAgAAAAECAAQAAAAAABAAAACAAAAAAAACAAAAAAAAAAAAAAAAACAAABAAAAAAAAAAABAAAAAgAAAAAACEAAAAACAAAAIAACAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAAAAAAAAAAAAAgAAAgAAAAAAAAAAAAAAAAAAAAAAAA== | 16 | 25 | 18 | 27 | 3 | 3 | 211.089996 | 1.0366 | 66.82 | 0.56473 | 4 | 1 | 0 | 0.090909 | ##TITLE=aS-Triazino[6,5-c]quinoline, 2-methylamino-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=ASES Database, Dalian Institute, P.R. China
##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=81547-13-9
##$NIST MASS SPEC NO=147722
##MOLFORM=C11 H9 N5
##MW=211
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=41
##LASTX=213
##FIRSTY=250
##MAXX=213
##MINX=41
##MAXY=9999
##MINY=20
##NPOINTS=46
##PEAK TABLE=(XY..XY)
41,250 42,270 43,300 45,830
50,1251 51,770 52,520 54,310
55,990 57,350 62,530 63,780
64,480 66,330 74,1090 75,910
76,1431 77,480 87,400 88,470
99,370 100,1361 101,590 102,700
103,300 114,1050 115,420 126,170
127,2552 128,490 129,600 140,20
141,1621 142,400 154,160 155,700
156,420 167,320 168,1000 181,390
182,4734 183,5364 184,670 211,9999
212,1401 213,290
##END= | 12 | 0.546875 | 728.854065 | 0.001207 | 217.013748 | 0.006751 | 3.06774 | 81547-13-9 | N-methyl-[1,2,4]triazino[6,5-c]quinolin-2-amine;methyl-([1,2,4]triazino[6,5-c]quinolin-2-yl)amine;81547-13-9;as-Triazino(6,5-c)quinoline, 2-methylamino-;2-Methylamino-as-triazino(6,5-c)quinoline;aS-Triazino[6,5-c]quinoline, 2-methylamino- | N-methyl-[1,2,4]triazino[6,5-c]quinolin-2-amine | NIST_Full | 0train
|
||
InChI=1S/C4H7N3O2S/c8-10(9)5-2-1-4-3-7(4)6-10/h1-2,4-6H,3H2 | CFBZJXSQTCNONJ-UHFFFAOYSA-N | [O][=S][=Branch1][C][=O][N][C][=C][C][C][N][Ring1][Ring1][N][Ring1][=Branch2] | O=S1(=O)NC=CC2CN2N1 | O=S1(=O)NC=CC2CN2N1 | C4H7N3O2S | AAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAIAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAACAAAAAAAAAAAAAAAAAAAAAAAgAAAAAABAAAAAAAAAAAAAAIAAAAAAAAAAIAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAAAACAAAAAQACAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAACAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAACAAAAAAAAACACAAAAAAAAAAA== | 10 | 17 | 11 | 18 | 2 | 0 | 161.029999 | -1.4631 | 61.209999 | 0.426633 | 3 | 2 | 0 | 0.5 | 8 | 0.006084 | 270.227295 | 0.000706 | 165.379425 | 0.002627 | 5.558948 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H18N4O/c1-2-11-9(10(11,13)3-4-15-11)6-14-7(5-12)8(9)16/h7-8,14-16H,2-4,6,13H2,1H3 | UKVFJDVISMSXKF-UHFFFAOYSA-N | [C][C][C][N][C][C][C][Ring1][Branch1][Branch1][C][N][C][Ring1][#Branch1][C][N][C][Branch1][Ring1][C][#N][C][Ring1][#Branch1][O] | CCC12NCCC1(N)C21CNC(C#N)C1O | C1CC2(CN1)C1CCNC12 | C11H18N4O | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACgAADAAAAAAAAAQAACACAAAAAAAAQAAAAAAAAAAIAABBABAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAABAAIAAAAAAAAAABAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAQIAAAAAAAAAAAAAAIAAAAAAAEAAAAAgAAAABABAAAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAACAgAAAAAAAAQAAAAACAA== | 16 | 34 | 18 | 36 | 3 | 0 | 222.149994 | -1.31772 | 94.099998 | 0.441454 | 5 | 4 | 1 | 0.909091 | 8 | 1.510933 | 380.671082 | 0.001004 | 221.222534 | 0.006189 | 6.234325 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C12H20N2O/c1-9-3-4-11-10(5-6-15-11)7-14-8-12(9,2)13/h3,5,11,14H,4,6-8,13H2,1-2H3 | QYVHMFYWCHHXCU-UHFFFAOYSA-N | [C][C][=C][C][C][O][C][C][=C][Ring1][Branch1][C][N][C][C][Ring1][N][Branch1][C][C][N] | CC1=CCC2OCC=C2CNCC1(C)N | C1=CCC2OCC=C2CNCC1 | C12H20N2O | AAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAQAAAAgAAAABAABAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAIgAAAAAEkAAAAAAAAQAAAAAAAAYAAAAAAAAAAAAAAAABAQAABQAAAAAAAAQABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAEAAAAAAAAMAAAAAAIAAAAAAAAAgAAAACAAAAACAAAAAAAAAAAAAAKAA== | 15 | 35 | 16 | 36 | 2 | 0 | 208.160004 | 0.9686 | 47.279999 | 0.583107 | 3 | 2 | 0 | 0.666667 | 9 | 0.088288 | 304.743988 | 0.001001 | 170.121048 | 0.005391 | 5.096271 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H13N3O2/c6-4(2-8-10)1-5(7)3-9/h2,4-5,9-10H,1,3,6-7H2 | ODAJFCQLCUIZQZ-UHFFFAOYSA-N | [N][C][Branch1][Ring1][C][O][C][C][Branch1][C][N][C][=N][O] | NC(CO)CC(N)C=NO | C5H13N3O2 | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAABAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFAAAAAIAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAEAAAAAAAAA== | 10 | 23 | 9 | 22 | 0 | 0 | 147.100006 | -1.5166 | 104.860001 | 0.220085 | 5 | 4 | 4 | 0.8 | 6 | 0.005024 | 107.066185 | 0.000631 | 118.428307 | 0.002576 | 4.526455 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C8H10O2/c1-3-8-6(2)4-7(9)5-10-8/h1,7,9H,4-5H2,2H3 | SETHVOSAPFLFOY-UHFFFAOYSA-N | [C][C][=C][Branch1][#Branch2][O][C][C][Branch1][C][O][C][Ring1][#Branch1][C][#C] | CC1=C(OCC(O)C1)C#C | C1=COCCC1 | C8H10O2 | AAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAIAAAAAAQAAAAAAAAABAAAAAEAAAAAAAIAAAAEABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACEACAAAAAEAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAQBAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAgAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 138.070007 | 0.6748 | 29.459999 | 0.498525 | 2 | 1 | 0 | 0.5 | 7 | 0.005718 | 197.79335 | 0.000626 | 108.604515 | 0.002703 | 4.414942 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H12O3/c1-10-5-2-3-6(8)7(9)4-5/h5,7,9H,2-4H2,1H3 | PZYGMFNLOLVCMR-UHFFFAOYSA-N | [C][O][C][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][Ring1][Branch2] | COC1CCC(=O)C(O)C1 | O=C1CCCCC1 | C7H12O3 | AAAAAAAAAAEAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAgAEAAAgAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAQAAAgAAAAAAAAAAIAAAAQAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAQAAAAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 144.080002 | 0.1153 | 46.529999 | 0.568049 | 3 | 1 | 1 | 0.857143 | 6 | 0.59305 | 132.812912 | 0.000806 | 115.699249 | 0.002726 | 3.471771 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H17NO4S/c1-3-7-6-4-8-9(16-8)10(6)17(14,15)11(2,5-13)12-7/h4,7-10,12-13H,3,5H2,1-2H3 | WXLVGSSXLCVDAL-UHFFFAOYSA-N | [C][C][C][N][C][Branch1][C][C][Branch1][Ring1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][Ring1][Ring1][C][=C][Ring1][#C][Ring1][=Branch1] | CCC1NC(C)(CO)S(=O)(=O)C2C3OC3C=C12 | O=S1(=O)CNCC2=CC3OC3C21 | C11H17NO4S | ACAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAIAAYIAAAAAAAAAAQAAAAAAAAAAACAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAACAAAAAAAAAABAEAAAAAAAAIAAAAAAAAECAAAIAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQCQAAAAAAAAAAAAAAAAAAAACAABAAAAIQAAAAAAAAAABAAAAAgAAAAAECAAAAAAAAAAAAAIAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAgAAAAAAAAAAAAIAAAAAAA== | 17 | 34 | 19 | 36 | 3 | 0 | 259.089996 | -0.4325 | 78.93 | 0.519391 | 5 | 2 | 2 | 0.818182 | 12 | 0.981187 | 485.69989 | 0.001096 | 261.70575 | 0.00665 | 5.398739 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C10H15NO4S/c1-6-8-15-5-10(4-11,16(8,13)14)9(6,3)7(2)12/h6-8,12H,5H2,1-3H3 | MQDHIERUXYMSIR-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][C][C][O][C][C][Ring1][Branch2][Branch1][Ring1][C][#N][S][Ring1][#Branch1][=Branch1][C][=O][=O] | CC(O)C1(C)C(C)C2OCC1(C#N)S2(=O)=O | O=S1(=O)C2CCC1OC2 | C10H15NO4S | AgAAAAAAAAAAAAAABAAAAQAAAAAAAAAAAIAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAQAAAAAAAAAAQAAAAAAAQAAABAEABBAAABAAAAAAAAAAEABAAIQAAAgAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAQAAAAAAAAAAAAAAAAAAAAAAQAAAAAABAAAACAAAAAAAAAAAAABAAAAAAAAAQAAAAAQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAQAAAAAAAAAAAAABAAA== | 16 | 31 | 17 | 32 | 2 | 0 | 245.070007 | 0.05668 | 87.389999 | 0.705306 | 5 | 1 | 1 | 0.9 | 10 | 0.381706 | 465.700928 | 0.001174 | 227.552124 | 0.005808 | 6.140172 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H12N2O/c8-9-7(5-10)6-3-1-2-4-6/h3,10H,1-2,4-5,8H2 | OHVOQPGIGGVJHZ-UHFFFAOYSA-N | [N][N][=C][Branch1][Ring1][C][O][C][=C][C][C][C][Ring1][Branch1] | NN=C(CO)C1=CCCC1 | C1=CCCC1 | C7H12N2O | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAACAAAAAQAAAAAAAIAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAgAAAAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAgAIAAAIAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAEAAAAAAAAAAAQAAAAAIAAAIAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAgAA== | 10 | 22 | 10 | 22 | 1 | 0 | 140.089996 | 0.4037 | 58.610001 | 0.331229 | 3 | 2 | 2 | 0.571429 | 7 | 0.005601 | 172.444916 | 0.000675 | 92.289337 | 0.002736 | 3.67867 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H6N2O/c1-2-3-8-4-6(9)7-5-8/h1,4-5,9H,3H2 | MMYOGAOQSDLBGQ-UHFFFAOYSA-N | [O][C][=C][N][Branch1][Ring2][C][C][#C][C][=N][Ring1][Branch2] | OC1=CN(CC#C)C=N1 | c1c[nH]cn1 | C6H6N2O | AAAAAAEACAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAEAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAACACQAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIBAAAAAAAAAACBAAAAAAgAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 15 | 9 | 15 | 1 | 1 | 122.050003 | 0.2219 | 38.049999 | 0.540986 | 3 | 1 | 1 | 0.166667 | 8 | 0.004148 | 233.45105 | 0.000623 | 130.163651 | 0.002426 | 3.823472 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H13NS/c1-2-3-4-5-8-6-7-9-10-8/h6-7H,2-5H2,1H3 | KZXMNKXFCCANNM-UHFFFAOYSA-N | [C][C][C][C][C][C][=C][C][=N][S][Ring1][Branch1] | CCCCCC1=CC=NS1 | c1cnsc1 | C8H13NS | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAQgAAAAgAAAAIAAAAAAAAAAAAEACIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAAACAABAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAQAAAAAEAgAAAIQAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 1 | 155.080002 | 2.8758 | 12.89 | 0.609168 | 2 | 0 | 4 | 0.625 | 8 | 0.005126 | 157.77533 | 0.000645 | 91.441345 | 0.002784 | 2.892267 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C13H16N2O2/c1-3-4-9-7(2)17-6-8-5-10(14)12(15)11(8)13(9)16/h5-6,15-16H,3-4,14H2,1-2H3 | BYMHUKOXVPFZQV-UHFFFAOYSA-N | [C][C][C][C][=C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][N][C][=Branch1][C][=N][C][Ring1][#Branch1][=C][Ring1][=N][O] | CCCC1=C(C)OC=C2C=C(N)C(=N)C2=C1O | N=c1ccc2cocccc1-2 | C13H16N2O2 | AAAAAIAAAAAAAAEAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAQAAAAAAAEAAAAAAAAQAAAACAAAgAAAAACAAAAAAAAAAAAAAAAAAAAACAAAAAAAEAAAAAAAAAAAAAAAAAAAAABIAAAAAIAAAAAAgAAABAAAAAAAAAAAAAAAAAAAABAAAAAgAAAAAAAAAAABAAAAEIAAAAAAAAAAIIAAAAAAAAACAAAAAAAAAAABEAAAAAAAAAAAACAAAAAAAAAAAAAAAEQAAAAAAEAAAAAAAAAAAAAAgAAABEAAgIAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAEAA== | 17 | 33 | 18 | 34 | 2 | 0 | 232.119995 | 2.41259 | 83.239998 | 0.743063 | 4 | 3 | 2 | 0.307692 | 10 | 0.278616 | 587.071716 | 0.001195 | 187.898987 | 0.006765 | 3.409614 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C10H8OS2/c1-3-12-9-5-11-6-10-8(7(1)9)2-4-13-10/h1-4H,5-6H2 | DYUYFDFWRMROBQ-UHFFFAOYSA-N | [C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][O] | c1cc2c(s1)COCc1sccc1-2 | c1cc2c(s1)COCc1sccc1-2 | C10H8OS2 | AEAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABAAAAAAAAAAAAAAEAAAAAAAAAAAAIAAAABAAAAAAAAAIAAAAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAEAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 13 | 21 | 15 | 23 | 3 | 2 | 208 | 3.5068 | 9.23 | 0.643493 | 3 | 0 | 0 | 0.2 | 7 | 0.375876 | 387.321533 | 0.001001 | 76.679703 | 0.002889 | 3.073312 | 63286-53-3 | 63286-53-3;Dithieno[2,3-c:3',2'-e]oxepin,4,6-dihydro-;Dithieno(2,3-c:3',2'-e)oxepin, 4,6-dihydro- | NIST_Full | 0train
|
||||
InChI=1S/C4H3S.ClH.Hg/c1-2-4-5-3-1;;/h1,3-4H;1H;/q;;+1/p-1 | WAGPHNXWKJDIDN-UHFFFAOYSA-M | [C][=C][CH1][S][C][=Ring1][Branch1].[Cl-1].[Hg+1] | C1=C[CH]SC=1.[Cl-].[Hg+] | C1=C[CH]SC=1 | C4H3ClHgS | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAACAAAAAAAIAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAUAgAAAAAAAAAAAAAAgAAAAAAAAAAAAA== | 7 | 10 | 5 | 8 | 1 | 0 | 319.940002 | -1.43471 | 0 | 0.389577 | 1 | 0 | 0 | 0 | 4 | 0.003831 | 77.690582 | 0.000903 | 48.679699 | 0.001544 | 6.707608 | 73057-79-1 | chloro-thiophen-3-ylmercury;chloro-(3-thienyl)mercury;chloro-thiophen-3-yl-mercury;73057-79-1;Mercury, chloro-3-thienyl- | chloro-thiophen-3-ylmercury | NIST_Full | 0train
|
|||
InChI=1S/C6H4N2OS/c1-2-4-6-5(3-9-4)10-8-7-6/h1,4H,3H2 | KVFYBGSECWBWLC-UHFFFAOYSA-N | [C][#C][C][O][C][C][=C][Ring1][Branch1][N][=N][S][Ring1][Branch1] | C#CC1OCC2=C1N=NS2 | C1OCc2snnc21 | C6H4N2OS | AAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAgIAAAAAAAAAAAAAQAAAAAAAAAAAAAAAIAAAAAAAEADAAAAAAAAEAAAAAAAAAAAAQAAAAAgAAAACAAAEAACEAAAAAABEAAAAAAAAgAgAAAAAAAAAAAAAAAAgAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAIAAAAAAAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 14 | 11 | 15 | 2 | 1 | 152 | 0.7426 | 35.009998 | 0.51423 | 4 | 0 | 0 | 0.333333 | 9 | 0.005604 | 288.183075 | 0.000678 | 134.01001 | 0.002854 | 4.854003 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H17N/c10-6-5-9-7-1-2-8(9)4-3-7/h7-9H,1-6,10H2 | NSBCSPDKJCEYIP-UHFFFAOYSA-N | [N][C][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1] | NCCC1C2CCC1CC2 | C1CC2CCC1C2 | C9H17N | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAEAAAAIAIAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAgA== | 10 | 27 | 11 | 28 | 2 | 0 | 139.139999 | 1.7714 | 26.02 | 0.619644 | 1 | 1 | 2 | 1 | 5 | 0.576909 | 101.896675 | 0.000824 | 48.983707 | 0.002143 | 3.425316 | 2-(7-bicyclo[2.2.1]heptanyl)ethanamine;2-norbornan-7-ylethanamine;2-(7-norbornanyl)ethanamine;2-(7-norbornyl)ethylamine | 2-(7-bicyclo[2.2.1]heptanyl)ethanamine | GDB10_2.2M_Full | 0train
|
||||
InChI=1S/C9H11N/c1-2-9-6-4-3-5-8(9)10-7-9/h1,3-4,8,10H,5-7H2 | MPQHFBQZQNWBHU-UHFFFAOYSA-N | [C][#C][C][C][N][C][Ring1][Ring2][C][C][=C][C][Ring1][Branch2] | C#CC12CNC1CC=CC2 | C1=CCC2NCC2C1 | C9H11N | AAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAABAAAAAAAAAAAAAAAAIAAAAAIAAAAAgCEAAAAAAAEAAAAAAAAgAAAAAEAAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAEAAAAAAAAAIAAAAAAAAAAAAAAACAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 133.089996 | 0.9278 | 12.03 | 0.38265 | 1 | 1 | 0 | 0.555556 | 7 | 0.48605 | 211.258377 | 0.000813 | 100.722298 | 0.002856 | 5.165186 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H10O2/c9-7-4-6-2-1-3-8(7)10-5-6/h1,3,6,8H,2,4-5H2 | IKBJXZTWYFWKHK-UHFFFAOYSA-N | [O][=C][C][C][C][O][C][Ring1][=Branch1][C][=C][C][Ring1][#Branch1] | O=C1CC2COC1C=CC2 | O=C1CC2CC=CC1OC2 | C8H10O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAAAAAAQAAAAAAAABAAQAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAABEEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAAAEAAAAAAABAAAAAAAAgAAAAAAAAACAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAQFAAAQAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAAIAAAAAAAAAAAAAAAAA== | 10 | 20 | 11 | 21 | 3 | 0 | 138.070007 | 0.9205 | 26.299999 | 0.465146 | 2 | 0 | 0 | 0.625 | 7 | 0.009634 | 183.696609 | 0.000721 | 116.114288 | 0.002771 | 5.119977 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H13NO/c1-3-4-7-5-8(7)9(2)6-10/h3-4,6-8H,5H2,1-2H3 | TWBWXGLHNLFIFU-UHFFFAOYSA-N | [C][C][=C][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=O] | CC=CC1CC1N(C)C=O | C1CC1 | C8H13NO | AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAABBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAABAAQAABAAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAACAAAAAEAAAAAAAAAAAAAQAAkAAAAAAgAAAAAAAAAAAAAAEAgAAAAAAAAAEAAAgCAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 139.100006 | 1.0392 | 20.309999 | 0.422337 | 1 | 0 | 3 | 0.625 | 8 | 0.005078 | 153.336578 | 0.000669 | 110.725555 | 0.002731 | 4.552473 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H10O2/c1-3-4-2-8-6(3)5(4)7/h3-7H,2H2,1H3 | VBZAZOSWXQZACN-UHFFFAOYSA-N | [C][C][C][C][O][C][Ring1][Branch1][C][Ring1][Branch1][O] | CC1C2COC1C2O | C1OC2CC1C2 | C6H10O2 | AAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAgAAAAAEAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 8 | 18 | 9 | 19 | 3 | 0 | 114.07 | 0.012 | 29.459999 | 0.480484 | 2 | 1 | 0 | 1 | 5 | 0.009326 | 91.096161 | 0.000643 | 98.039101 | 0.001987 | 5.148953 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H9NO3/c1-5-6(10-4-9)2-7(5)3-8/h3-6H,2H2,1H3 | JAERDDYDBDHJTE-UHFFFAOYSA-N | [C][C][C][Branch1][#Branch1][C][N][Ring1][Ring2][C][=O][O][C][=O] | CC1C(CN1C=O)OC=O | C1CNC1 | C6H9NO3 | AAAACAAAgAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAEAAAAIAAAAAAAAQAAAAAAQAAAAAAAAAAAAAECAAAAAAAAAAAAQAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAIAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAg== | 10 | 19 | 10 | 19 | 1 | 0 | 143.059998 | -0.6115 | 46.610001 | 0.494911 | 3 | 0 | 3 | 0.666667 | 8 | 0.004894 | 147.92836 | 0.000679 | 144.990219 | 0.002781 | 4.63337 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H13NO/c1-4-6-2-5-3-8(5,9)7(4)10-6/h4-7H,2-3,9H2,1H3 | YQESSHLPIYRZRN-UHFFFAOYSA-N | [C][C][C][C][C][C][C][Ring1][Ring1][Branch1][C][N][C][Ring1][Branch2][O][Ring1][Branch2] | CC1C2CC3CC3(N)C1O2 | C1C2CC(O2)C2CC12 | C8H13NO | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAgQAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAACAAAAAAAgAAAAAAAAAAAAAAAAACAA== | 10 | 23 | 12 | 25 | 4 | 0 | 139.100006 | 0.511 | 35.25 | 0.530458 | 2 | 1 | 0 | 1 | 6 | 0.044614 | 193.696609 | 0.000804 | 122.343109 | 0.002978 | 5.681998 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H15N3O/c1-6(2)10-4-3-9(8)5-7/h5-7H,3-4,8H2,1-2H3 | UJPZXKZRTSAQLP-UHFFFAOYSA-N | [C][C][Branch1][C][C][O][C][C][N][Branch1][C][N][C][=N] | CC(C)OCCN(N)C=N | C6H15N3O | AiAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAIIAAAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAgAAAAAAAAADAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAQAAAQAAAAAAAAAAA== | 10 | 25 | 9 | 24 | 0 | 0 | 145.119995 | 0.19417 | 62.34 | 0.25117 | 3 | 2 | 5 | 0.833333 | 7 | 0.004544 | 94.993721 | 0.000661 | 101.426682 | 0.002519 | 3.649889 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H9NO2/c1-3-6-9-4(1)5(10-6)7(3)2-8-7/h3-6,8H,1-2H2 | GNXUTWOKMMRESJ-UHFFFAOYSA-N | [C][N][C][Ring1][Ring1][C][C][C][O][C][Ring1][Branch1][O][C][Ring1][Branch2][Ring1][Branch1] | C1NC11C2CC3OC2OC13 | C1C2OC3OC2C2(CN2)C13 | C7H9NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAAAAAAAACAIAAAAAAAAAAAAAAAAAAAAAAAAEAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAoAFAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAABAIAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 13 | 22 | 5 | 0 | 139.059998 | -0.528 | 40.400002 | 0.458617 | 3 | 1 | 0 | 1 | 7 | 0.054563 | 195.651642 | 0.000809 | 160.081696 | 0.003009 | 6.72332 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H | JVZRCNQLWOELDU-UHFFFAOYSA-N | [C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c1ccc(-c2ccncc2)cc1 | c1ccc(-c2ccncc2)cc1 | C11H9N | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAACAAAEAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAQAAAAAAAAAAAAAA== | 12 | 21 | 13 | 22 | 2 | 2 | 155.070007 | 2.7486 | 12.89 | 0.616662 | 1 | 0 | 1 | 0 | ##TITLE=Pyridine, 4-phenyl-
##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=939-23-1
##$NIST MASS SPEC NO=118634
##MOLFORM=C11 H9 N
##MW=155
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=17
##LASTX=157
##FIRSTY=10
##MAXX=157
##MINX=17
##MAXY=9999
##MINY=8
##NPOINTS=69
##PEAK TABLE=(XY..XY)
17,10 18,37 25,18 26,169
27,158 28,150 37,72 38,162
39,382 40,38 41,25 49,94
50,989 51,1714 52,458 53,81
56,8 57,18 61,148 62,354
63,847 64,722 65,119 73,89
74,565 75,610 76,764 77,965
78,336 79,45 84,11 85,50
86,119 87,172 88,89 89,261
90,30 91,43 97,30 98,141
99,125 100,124 101,416 102,1220
103,168 104,33 110,13 111,13
112,10 113,61 114,10 115,1191
116,201 117,18 122,10 123,14
125,113 126,725 127,1674 128,1602
129,340 130,31 140,587 141,71
152,119 154,4062 155,9999 156,1151
157,70
##END= | 7 | 0.409433 | 302.397125 | 0.000931 | 62.078445 | 0.002997 | 1.331692 | 939-23-1;82005-11-6;52642-16-7 | 4-Phenylpyridine;939-23-1;82005-11-6;52642-16-7;ZINC00967333;FR-2206;NSC77935;79090_FLUKA;AZABIPHENYL;SBB008518;InChI=1/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9;4-Phenylpyridine;NSC70375;Pyridine, 4-phenyl-;p-Phenylpyridine;BRN 0110490;EINECS 213-357-4;NSC 70375;NSC 77935;5-20-07-00549 (Beilstein Handbook Reference);AC-907/25014285;P33429_ALDRICH | 4-Phenylpyridine | NIST_Full | 0train
|
||
InChI=1S/C8H7NO/c1-3-7(2)4-8(5-9)6-10/h1,4,6-7H,2H3 | QQERXCCRAQRCQE-UHFFFAOYSA-N | [C][C][Branch1][=Branch2][C][=C][Branch1][Ring1][C][=O][C][#N][C][#C] | CC(C=C(C=O)C#N)C#C | C8H7NO | AgAAAAAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAABAAABABAACAAAAAAAgAAAABAAIgAAAAAAAAAAAAAABAACAAAAAAAAEAAAAAQAAAAAAAAAgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAIAAAgAAAAAA== | 10 | 17 | 9 | 16 | 0 | 0 | 133.050003 | 0.90458 | 40.860001 | 0.242903 | 2 | 0 | 2 | 0.25 | 7 | 0.004855 | 226.622589 | 0.000628 | 88.833328 | 0.002589 | 4.815394 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H11NO2/c1-5-6(10-3)4-8(2)7(5)9/h4H2,1-3H3 | RAVFLXYNKMZZDI-UHFFFAOYSA-N | [C][O][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2] | COC1=C(C)C(=O)N(C)C1 | O=C1C=CCN1 | C7H11NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAIBAAAAAAECAAAAAAAAAAAAAAAAAAAAAQgAAACACAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAABAAAAAAAAIAAAAAAACAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 141.080002 | 0.3788 | 29.540001 | 0.52798 | 2 | 0 | 1 | 0.571429 | 8 | 0.004802 | 195.782791 | 0.000617 | 131.137344 | 0.002639 | 3.141634 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H9N3/c1-2-5-6-3-7-8-4-9(5)6/h2,4-7H,1,3H2 | OEHPYLDVBVTFLU-UHFFFAOYSA-N | [C][=C][C][C][C][N][N][=C][N][Ring1][#Branch1][Ring1][=Branch1] | C=CC1C2CNN=CN12 | C1=NNCC2CN12 | C6H9N3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAQEAAAAAAAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAABQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAECAEAAgAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAACAAAAAAAAAAEAAAAAAAAAABAAAAAAAAAAAAAAAAAAACCAgAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAIAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 18 | 10 | 19 | 2 | 0 | 123.080002 | -0.2283 | 27.4 | 0.385065 | 3 | 1 | 1 | 0.5 | 7 | 0.006134 | 163.685913 | 0.000662 | 131.885941 | 0.002445 | 5.420143 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H12N2/c1-2-6-4-9-7-5-10-8(6,7)3-1/h1-2,6-7,9-10H,3-5H2 | SSZYRLVCTYGBHR-UHFFFAOYSA-N | [C][N][C][C][C][=C][C][Ring1][Branch1][C][N][C][Ring1][#Branch2][Ring1][Branch2] | C1NC23CC=CC2CNC13 | C1=CC2CNC3CNC23C1 | C8H12N2 | AAAAAAAEACAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAEAEAAAAAAAAAAAAAAAAgAAAAAEAAACAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAQAAAAIAAAAACAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAQAAAAAAAAAAA== | 10 | 22 | 12 | 24 | 3 | 0 | 136.100006 | -0.1237 | 24.059999 | 0.453485 | 2 | 2 | 0 | 0.75 | 6 | 0.023411 | 199.434265 | 0.000721 | 135.179932 | 0.002882 | 5.848397 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H10O/c1-4-6(2)5-7(3)8/h1,5,7-8H,2-3H3 | KWBZOHFUMTYBNC-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][=C][Branch1][C][C][C][#C] | CC(O)C=C(C)C#C | C7H10O | AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAIAAAAAAgAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 8 | 18 | 7 | 17 | 0 | 0 | 110.07 | 0.9467 | 20.23 | 0.498067 | 1 | 1 | 1 | 0.428571 | 6 | 0.004082 | 125.812477 | 0.000625 | 61.434589 | 0.001856 | 4.160376 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C6H11NO3/c1-5(4-9)10-6(7)2-3-8/h2-3,5,9H,4,7H2,1H3 | GAXLPOFNDULQNC-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][O][O][C][Branch1][C][N][=C][C][=O] | CC(CO)OC(N)=CC=O | C6H11NO3 | AgAAAAAAAAAgAAEQAAAAAAAQAAAAAAAAAAAAQAAAAAAAAAAIAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAADAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAQAAAAAAAAAwAAAAgAAAAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 9 | 20 | 0 | 0 | 145.070007 | -0.6172 | 72.550003 | 0.314031 | 4 | 2 | 4 | 0.5 | 8 | 0.00419 | 132.95462 | 0.000645 | 124.343109 | 0.002672 | 4.08707 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H13N3/c1-3-6-4-7(5-9-8)10(6)2/h3,5-7H,1,4,8H2,2H3 | TZHSHIAKZKKTCV-UHFFFAOYSA-N | [C][N][C][Branch1][Branch2][C][C][Ring1][Ring2][C][=N][N][C][=C] | CN1C(CC1C=NN)C=C | C1CNC1 | C7H13N3 | AgAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAABEAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAEAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAACAAAIAAAAAAAAAAAAAAAAAAAQAAAAAAgAAABAAAAAAEAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAEAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 139.110001 | 0.1896 | 41.619999 | 0.256663 | 3 | 1 | 2 | 0.571429 | 7 | 0.005244 | 152.930206 | 0.000674 | 118.920158 | 0.002747 | 5.065109 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H23N3O2/c1-5-9(3)12(4,6-2)10(16)7-15-11(17)13-8-14-15/h8-10,16H,5-7H2,1-4H3,(H,13,14,17) | TXJMHVAPVBRXEV-UHFFFAOYSA-N | [C][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][Branch1][C][O][C][N][N][=C][N][C][Ring1][Branch1][=O] | CCC(C)C(C)(CC)C(O)CN1N=CNC1=O | O=c1[nH]cn[nH]1 | C12H23N3O2 | AgAAAAAIAAAAAAEAAAAEACAAAEAAABAAAAABAAgAAAAAAAAIwAAABAAAAAAAAAAEAAEEAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAACAAAAAEAAAAAAAMAAAAQAAAAAAAAAAAQAAACAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAABAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAQAgAAAAAABAAAAAAAAAABAAAAAAAAAA== | 17 | 40 | 17 | 40 | 1 | 1 | 241.179993 | 1.3947 | 70.910004 | 0.790407 | 4 | 2 | 6 | 0.833333 | 12 | 0.575344 | 398.455048 | 0.001099 | 195.85849 | 0.006576 | 4.61602 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H10N2O2/c1-9-6-4-5(8-7)2-3-10-6/h2-3,6H,4,7H2,1H3 | JSQBMBKLXHILRE-UHFFFAOYSA-N | [C][O][C][C][C][Branch1][=Branch1][C][=C][O][Ring1][=Branch1][=N][N] | COC1CC(C=CO1)=NN | N=C1C=COCC1 | C6H10N2O2 | AAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAEAgAAAAAAAAAIAABAAAAAAAAAAAAAAAEAAACAAAAAIAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAgAAAAAAAAAAAAgAAAAAAgAAAAACAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAIAACAAAAAAAAAIAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAAAgAAAAAAAAAAAAAAAAAAAIAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 142.070007 | 0.2076 | 56.84 | 0.420227 | 4 | 1 | 1 | 0.5 | 8 | 0.005077 | 165.130753 | 0.000712 | 123.648743 | 0.002707 | 4.596732 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H14N2O4/c1-6-10(15)11(17-5-12)8-4-16-3-7(2-14)9(8)13-6/h5,7,12,14-15H,2-4H2,1H3 | SYANWALBVYSGDI-UHFFFAOYSA-N | [C][C][=N][C][=C][Branch1][=Branch2][C][O][C][C][Ring1][=Branch1][C][O][C][Branch1][Ring2][O][C][=N][=C][Ring1][#C][O] | CC1=NC2=C(COCC2CO)C(OC=N)=C1O | c1cnc2c(c1)COCC2 | C11H14N2O4 | AAAAAAAAAAAAAAEQAAAAAAIAAAAAAAAAAgQAQAAAAAAAAAIAAAAAEAAgAAAAAgAEAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAAAAAAAKAAAAAAAEAAADAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAEAAAAAABAAAAAAAAAgAAAAAAgAAAAAAAAAAAgAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAgAAAAgAAAAAAAAAAAAAEAAAAAAAAAAAAQCECAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAgAAAIAAQAAAACAAAAAAAAAAAAAAAAAAABA== | 17 | 31 | 18 | 32 | 2 | 1 | 238.100006 | 0.68759 | 95.660004 | 0.531505 | 6 | 3 | 3 | 0.454545 | 11 | 0.168709 | 447.58783 | 0.001111 | 237.215775 | 0.006907 | 4.286234 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C12H19N3/c1-2-9-11-3-8(15-11)5-14-12(9)10-6-13-4-7(1)10/h8-9,11-15H,1-6H2 | LOQJZNRIMWALIH-UHFFFAOYSA-N | [C][C][C][N][C][C][Branch1][N][C][C][C][=C][Ring1][=Branch1][C][N][C][Ring1][Branch1][C][Ring1][=C][N][Ring1][=C] | C1C2CNC3C(CCC4=C3CNC4)C1N2 | C1CC2C3CC(CNC2C2=C1CNC2)N3 | C12H19N3 | AAAAAAAAABAAAAAAAAAAAEAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQCAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAEEAAAAAAAAAAAAAAAAgAAEAAAAQAAAAAAAQAAAAAAAAQAAAAAAAAAAAoAAAAAAAQABAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAACAAACAAgAAAAAAAgAACAAAAAAAAAAAAAAAABAAAAAA== | 15 | 34 | 18 | 37 | 5 | 0 | 205.160004 | -0.0015 | 36.09 | 0.487173 | 3 | 3 | 0 | 0.833333 | 8 | 0.911624 | 316.828918 | 0.001042 | 185.977432 | 0.005934 | 5.751847 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H8N2O2/c1-2-7(5-9)8-3-6(10)4-8/h2,5H,1,3-4H2 | ITXPYQYDSCNAEW-UHFFFAOYSA-N | [C][=C][N][Branch1][Ring1][C][=O][N][C][C][=Branch1][C][=O][C][Ring1][Branch1] | C=CN(C=O)N1CC(=O)C1 | O=C1CNC1 | C6H8N2O2 | AAAAAAAAAAAAAAQAAAAAAQAAAAAAAAAIAAEAAAIAAAABAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAABIAAAABAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAACAAAAAECAAAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAA== | 10 | 18 | 10 | 18 | 1 | 0 | 140.059998 | -0.612 | 40.619999 | 0.490786 | 3 | 0 | 3 | 0.333333 | 8 | 0.005367 | 162.586624 | 0.000692 | 120.258385 | 0.002511 | 4.223775 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C13H21NO3/c1-8(2)17-13-9(3-4-10(13)14-16)5-6-12(13)7-11(12)15/h8-9,11,15-16H,3-7H2,1-2H3 | ABJYXKZTGZVLIU-UHFFFAOYSA-N | [C][C][Branch1][C][C][O][C][C][Branch1][Branch2][C][C][C][Ring1][Branch1][=N][O][C][C][C][Ring1][#Branch2][C][C][Ring1][Ring1][O] | CC(C)OC12C(CCC1=NO)CCC21CC1O | N=C1CCC2CCC3(CC3)C12 | C13H21NO3 | AgAAAAAAAAQAAAAAAAAEAAAAAAAAAAAAAAAAAAAABAAAAAAIBAAAAAAAgAAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAUAAAAAAAAAAAAAAAAAQAAAAgACAAAAAIAAAAAABAACAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAgAAAAAAAAAQAAAAAAAAAAAAAAAYAAAAAAAAAIAAAAAAAARAAAAAAAAAAAAAQAAAAAAEAAAAAAAEAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAQAAAAAAAAAAA== | 17 | 38 | 19 | 40 | 3 | 0 | 239.149994 | 1.9352 | 62.049999 | 0.571517 | 4 | 2 | 2 | 0.923077 | 9 | 4.714131 | 367.676086 | 0.00109 | 195.140594 | 0.0065 | 5.13483 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H12N2O2/c1-3-11(15)7-4-10(11,14)5-8-9(7)6(2)12-13-8/h1,7,14-15H,4-5H2,2H3,(H,12,13) | GGKZZYIOFHGCKH-UHFFFAOYSA-N | [C][C][=C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][C][Ring1][#Branch1][=N][N][Ring1][#Branch2][C][Ring1][=Branch2][Branch1][C][O][C][#C] | CC1=C2C3CC(O)(CC2=NN1)C3(O)C#C | c1[nH]nc2c1C1CC(C2)C1 | C11H12N2O2 | AAAAAAAAAAAABAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAAAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAhAAQAAAAAAAAAAAAAAACAIAAAAAAAAAAAAQAAAAgCkAAGAEAAEAAABAAAAgAAAAAEgAAAAAAAAQAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAEAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAUAAAAAAAABAAAAAAAA== | 15 | 27 | 17 | 29 | 4 | 1 | 204.089996 | -0.14308 | 69.139999 | 0.514982 | 3 | 3 | 0 | 0.545455 | 11 | 0.282541 | 487.267639 | 0.001105 | 197.255127 | 0.005606 | 5.651468 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H7NO3/c8-4-1-2-10-6(4)3-7-5(6)9/h1-2,4,8H,3H2,(H,7,9) | ODVJJFFGGVTMOJ-UHFFFAOYSA-N | [O][C][C][=C][O][C][Ring1][Branch1][C][N][C][Ring1][Ring2][=O] | OC1C=COC11CNC1=O | O=C1NCC12CC=CO2 | C6H7NO3 | AAAABAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAgAAAAAAEAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACABAAAAAAAAAAAAABAEAAAAAAAACAAAAAAAAAAAAAIAAAAAABAAAAAAQAAAAAEAAAAAAAAAAAAAAAAgAAAAAEAQACAAAAAQAACQAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAIA== | 10 | 17 | 11 | 18 | 2 | 0 | 141.039993 | -1.2402 | 58.560001 | 0.414712 | 3 | 2 | 0 | 0.5 | 8 | 0.006497 | 223.032822 | 0.000786 | 163.326813 | 0.002765 | 5.310615 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H12O/c1-3-8-5-6-10-7-9(8)4-2/h4-5,7H,2-3,6H2,1H3 | CJAPZOVUMHLIFW-UHFFFAOYSA-N | [C][C][C][=C][C][O][C][=C][Ring1][=Branch1][C][=C] | CCC1=CCOC=C1C=C | C1=CCOC=C1 | C9H12O | AAAAAAAAAAAAAAEABAAAAAAAAAAAAAAAABAAAAgABAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAEEAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAIIAAAAAAAAAACAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAEAAIACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 136.089996 | 2.4229 | 9.23 | 0.566127 | 1 | 0 | 2 | 0.333333 | 7 | 0.007033 | 186.904953 | 0.00067 | 90.019547 | 0.002697 | 4.018336 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H10O/c1-2-7-6-9(7)5-3-4-8(9)10/h1,3-4,7-8,10H,5-6H2 | ABGDJVQVFHLRNO-UHFFFAOYSA-N | [O][C][C][=C][C][C][Ring1][Branch1][C][C][Ring1][Ring1][C][#C] | OC1C=CCC11CC1C#C | C1=CCC2(C1)CC2 | C9H10O | AAAAAAAAACAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhAAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAECEAAAAAAAEAAAAAAAAgAAAAAEAQACAAAAAAAAQAAAAAAAAAAAAAAAAAAAAIAACAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAACAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAiIAAAAAAAAAAAAAAAAAAAIAAAAAAA== | 10 | 20 | 11 | 21 | 2 | 0 | 134.070007 | 0.9467 | 20.23 | 0.386022 | 1 | 1 | 0 | 0.555556 | 6 | 0.012623 | 223.372986 | 0.000688 | 91.359398 | 0.002755 | 5.663884 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H12N2O5S/c1-9(12)7-6-5(10-3-11-6)2-15-8(9)17(13,14)4-16-7/h3,7-8,12H,2,4H2,1H3,(H,10,11) | GGNCURANWKNSMP-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch2][O][C][C][=C][Ring1][O][N][=C][N][Ring1][Branch1] | CC1(O)C2OCS(=O)(=O)C1OCC1=C2N=CN1 | O=S1(=O)COC2CC1OCc1[nH]cnc12 | C9H12N2O5S | AAAAAAQAAAAAAAAAAAAAAAAAAAAAAEAAAIAAAAAAQAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAACAAAAAAAAAACAAAAAAAAAAAABIAAACABAEAEAAAAAACAAAAAAAAAAAAAMQAAAAEAAAAAAAAAAAAAEAAAAAAAAAAAAAAEAgAAAAAEgAAAAAAAAQAAgAABAAAAAAAAABAAAAAAAEABAAAACAAAAAAAAAAABAAAAAAAAAAABEAAAAgAAAAAAAAAAAAAAAAAAAAAAICAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAAA== | 17 | 29 | 19 | 31 | 3 | 1 | 260.049988 | -0.5394 | 101.510002 | 0.649357 | 6 | 2 | 0 | 0.666667 | 12 | 0.323316 | 549.487366 | 0.001199 | 294.238586 | 0.006669 | 5.831403 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H11N7/c1-4-7(10)13-5-2-12-15-8(5)14-6(9)3-11-4/h2-3,13H,10H2,1H3,(H3,9,12,14,15) | RYEFUQNYGDNWQV-UHFFFAOYSA-N | [C][C][=C][Branch1][C][N][N][C][=C][Branch1][=Branch1][N][N][=C][Ring1][Branch1][N][=C][Branch1][C][N][C][=N][Ring1][=C] | CC1=C(N)NC2=C(NN=C2)N=C(N)C=N1 | c1cnc2[nH]ncc2[nH]ccn1 | C8H11N7 | AgAAAAAAAEAABAAQAACAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAQIAAAAQAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAQBAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEBACAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAEAAACAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 15 | 26 | 16 | 27 | 2 | 2 | 205.110001 | 0.27822 | 122.290001 | 0.491588 | 5 | 4 | 0 | 0.125 | 11 | 0.511418 | 544.68158 | 0.001163 | 230.33754 | 0.005599 | 3.844958 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H13NO2/c1-4(8)6(3-7)5(2)9-6/h4-5,8H,3,7H2,1-2H3 | BFSOZUWBDIHGPD-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][Branch1][Ring1][C][N][O][C][Ring1][Branch1][C] | CC(O)C1(CN)OC1C | C1CO1 | C6H13NO2 | AgAAAAAAAAAAAAEAAAAgAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAEAAAAAABAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAggAAAAEkAAAAAAAAAAAAIAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 22 | 9 | 22 | 1 | 0 | 131.089996 | -0.5166 | 58.779999 | 0.495817 | 3 | 2 | 2 | 1 | 5 | 0.006577 | 111.625488 | 0.000638 | 115.17318 | 0.00217 | 4.549824 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H20N4O/c1-3-11(9(12)13,15-10(14)16)8-6-4-5-7(8)2/h4,6-8H,3,5H2,1-2H3,(H3,12,13)(H3,14,15,16) | LXHFPEJNXOVWDM-UHFFFAOYSA-N | [C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][Branch1][=Branch2][C][C][=C][C][C][Ring1][Branch1][C][C][Branch1][C][N][=N] | CCC(NC(N)=O)(C1C=CCC1C)C(N)=N | C1=CCCC1 | C11H20N4O | AAAAAAAAAAAAAAEAAAAFAAAQAAAAAAAAAAAAAAAAAAAAAAAAwAAAAABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAAAAABAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAACAAAAQAAAQAAAQAIAAAAAAAAAAAABAAAAAAAACAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAUAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAQAgAAAgAAgAAQAAgAAAIAAIAAAAAAAAAAAAAAA== | 16 | 36 | 16 | 36 | 1 | 0 | 224.160004 | 0.95167 | 104.989998 | 0.324144 | 2 | 4 | 4 | 0.636364 | 10 | 0.067572 | 325.946259 | 0.001071 | 172.238831 | 0.006675 | 4.589616 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H6O3/c1-3-5-4-10-7(8)6(5)9-2/h1,4,8H,2H3 | SIPKMXJAVDSDKQ-UHFFFAOYSA-N | [C][O][C][=C][Branch1][C][O][O][C][=C][Ring1][=Branch1][C][#C] | COC1=C(O)OC=C1C#C | c1ccoc1 | C7H6O3 | AAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAgAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEABACAAABAAAABAAAAAAAAAIAAAAAAAgAACAAAAAAACAAAAAAAQEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAQAAAAAAAIAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 16 | 10 | 16 | 1 | 1 | 138.029999 | 0.9751 | 42.599998 | 0.587866 | 3 | 1 | 1 | 0.142857 | 7 | 0.006305 | 266.868866 | 0.000664 | 109.434586 | 0.002643 | 3.503562 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H14O3/c1-2-10-5-3-4-7(9)6-8/h2,7-9H,1,3-6H2 | ZYJCDNZOPFACQH-UHFFFAOYSA-N | [O][C][C][Branch1][C][O][C][C][C][O][C][=C] | OCC(O)CCCOC=C | C7H14O3 | AiAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAgAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAQAAAAAAJAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAADAAAAAAAAIAAAAAIAAAIAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAABAAA== | 10 | 24 | 9 | 23 | 0 | 0 | 146.089996 | 0.2799 | 49.689999 | 0.417756 | 3 | 2 | 6 | 0.714286 | 6 | 0.626689 | 82.920403 | 0.000768 | 99.529327 | 0.002689 | 3.267624 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C8H16N2/c1-5(9)7-4-8(10-7)6-2-3-6/h5-8,10H,2-4,9H2,1H3 | YHVPUOTZZGBUDK-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][C][C][Branch1][Ring2][N][Ring1][Ring2][C][C][C][Ring1][Ring1] | CC(N)C1CC(N1)C1CC1 | C1CC(C2CC2)N1 | C8H16N2 | AiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAEAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAYAAAAAgAAAAAAAAAAAAAQAAAAIAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAEAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAgA== | 10 | 26 | 11 | 27 | 2 | 0 | 140.130005 | 0.4741 | 38.049999 | 0.585021 | 2 | 2 | 2 | 1 | 6 | 0.015803 | 117.219284 | 0.000683 | 103.630821 | 0.002622 | 4.006831 | GDB10_2.2M_Full | 0train
|
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