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class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C8H11NO/c1-4-5(2)7-6(3)8(10)9-7/h1,5-7H,2-3H3,(H,9,10) | ISWMXDJWXFONMT-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][#C][C][N][C][=Branch1][C][=O][C][Ring1][Branch1][C] | CC(C#C)C1NC(=O)C1C | O=C1CCN1 | C8H11NO | AgAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAJACAABAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAACAAAAAAAAEAAAAAAAAgABAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAABAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQA== | 10 | 21 | 10 | 21 | 1 | 0 | 137.080002 | 0.3902 | 29.1 | 0.410872 | 1 | 1 | 1 | 0.625 | 7 | 0.445949 | 201.79335 | 0.000889 | 115.402 | 0.002793 | 4.580716 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H9N3O/c1-5(10)6-3-4-9(7-2)8-6/h3-5,10H,2H2,1H3 | XEEKFIYTQIKZDT-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][=N][N][Branch1][Branch1][C][=C][Ring1][Branch1][N][=C] | CC(O)C1=NN(C=C1)N=C | c1cn[nH]c1 | C6H9N3O | AhAACAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAIAAAAAAAAAAAAAACAAAAAAAAAAAAAAACAAAAAAgAAIAAgAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAEAAAAAAAAAAAAAAAAAAAAABAAAAAAAAQAAAAAAAAAAAAAgAAAAAAAAAAABAAABAAAAAAAAAAAA== | 10 | 19 | 10 | 19 | 1 | 1 | 139.070007 | 0.4001 | 50.41 | 0.602759 | 4 | 1 | 2 | 0.333333 | 8 | 0.005088 | 228.651733 | 0.000658 | 132.546097 | 0.002751 | 4.35028 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C10H20O/c1-7-10(5,6)8(11)9(2,3)4/h7H2,1-6H3 | HOOFDCOHJNVWRB-UHFFFAOYSA-N | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | CCC(C)(C)C(=O)C(C)(C)C | C10H20O | AAAAAAAAAAAAAIEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAQAAAwAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAACAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 11 | 31 | 10 | 30 | 0 | 0 | 156.149994 | 3.0378 | 17.07 | 0.600271 | 1 | 0 | 2 | 0.9 | 5 | 0.01704 | 148.745941 | 0.000746 | 64.169922 | 0.002578 | 2.479089 | 20669-05-0 | 2,2,4,4-tetramethylhexan-3-one;20669-05-0;2,2,4,4-TETRAMETHYL-3-HEXANONE;NSC899 | 2,2,4,4-tetramethylhexan-3-one | NIST_Full | 0train
|
||||
InChI=1S/C11H22N4O2/c1-4-11(9(13)15-6-5-12)10(3,14)7(2)8(16)17-11/h7H,4-6,12,14H2,1-3H3,(H2,13,15) | OORGVPKFBQFKLS-UHFFFAOYSA-N | [C][C][C][Branch1][P][O][C][=Branch1][C][=O][C][Branch1][C][C][C][Ring1][#Branch1][Branch1][C][C][N][C][=Branch1][C][=N][N][C][C][N] | CCC1(OC(=O)C(C)C1(C)N)C(=N)NCCN | O=C1CCCO1 | C11H22N4O2 | AAKAAAAAAAAAAAECAAAAAAAAAAAAAAgAIAAAAAAAAAAIAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAACAAAAABAEIgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAIAAIAAAAAAgAAAAAAgAAAAAEgAAAAAAAQAAAAAAIQAIAAAAAAAAAAAAAAAABAQJACAAAAAAgAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAEAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAACAA== | 17 | 39 | 17 | 39 | 1 | 0 | 242.169998 | -0.42893 | 114.220001 | 0.303313 | 5 | 4 | 4 | 0.818182 | 11 | 0.602598 | 329.433105 | 0.0011 | 209.483948 | 0.006619 | 4.754619 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H10O2/c7-3-5-1-4-2-6(4)8-5/h4-7H,1-3H2 | NUDYDCVPJREHAF-UHFFFAOYSA-N | [O][C][C][C][C][C][C][Ring1][Ring1][O][Ring1][=Branch1] | OCC1CC2CC2O1 | C1CC2CC2O1 | C6H10O2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAACAAAAAAAQAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAQAAAAACAAAAAAAAAAAAAAAAAAAAAEACAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAA== | 8 | 18 | 9 | 19 | 2 | 0 | 114.07 | 0.1561 | 29.459999 | 0.525717 | 2 | 1 | 1 | 1 | 5 | 0.006824 | 92.70166 | 0.000604 | 97.28421 | 0.002129 | 4.086709 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C13H24O4/c1-10-5-12(15)13(8-14)6-11(17-7-10)3-2-4-16-9-13/h10-12,14-15H,2-9H2,1H3 | MKDWWZQXOOQEOM-UHFFFAOYSA-N | [C][C][C][O][C][C][C][C][O][C][C][Branch1][Ring1][C][O][Branch1][Ring2][C][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S] | CC1COC2CCCOCC(CO)(C2)C(O)C1 | C1CCC2COCCCC(C2)OC1 | C13H24O4 | AAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAgAAAAAACAAAAAAABIAAAAIQAAAAAAAAAAAAAIAAAAEAAAEAABAAAAAgAAAgYAAAAEgAAAAAAAAAAAAAQAAAAAAAAgAAAAQAAAAIAAAAQACAAIAAAAAAAAAAAAAAgAAAAAAAAUAAAAAAAAAAAAAAAEAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAAAAAAAAAAAA== | 17 | 41 | 18 | 42 | 2 | 0 | 244.169998 | 0.9515 | 58.919998 | 0.720845 | 4 | 2 | 1 | 1 | 7 | 1.142234 | 245.573959 | 0.00107 | 182.793991 | 0.006682 | 5.178029 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H13N3/c1-5(2)6-3-7(8)10(9)4-6/h4-5,8H,3,9H2,1-2H3 | CEDDDOLLJWYURW-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][=C][N][Branch1][C][N][C][=Branch1][C][=N][C][Ring1][#Branch1] | CC(C)C1=CN(N)C(=N)C1 | N=C1CC=CN1 | C7H13N3 | AgAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAIAAAAAAAIAAAAAAAAAAAAAAAAAAAABAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAEAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAAAAQAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAgAAAAIAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 139.110001 | 1.08297 | 53.110001 | 0.53402 | 2 | 2 | 1 | 0.571429 | 8 | 0.547046 | 181.290237 | 0.000835 | 97.916901 | 0.0025 | 4.044846 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H14N2/c1-2-4-7(9)5-3-6(7)8/h2,6H,1,3-5,8-9H2 | JAZPZGVNFOMMRC-UHFFFAOYSA-N | [N][C][C][C][C][Ring1][Ring2][Branch1][C][N][C][C][=C] | NC1CCC1(N)CC=C | C1CCC1 | C7H14N2 | AAAAAAAAABAAAAEAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAEAAAAAAAAAAAAAAAAAwIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAACAAAAAAAAAAAAAACAA== | 9 | 23 | 9 | 23 | 1 | 0 | 126.120003 | 0.3811 | 52.040001 | 0.525479 | 2 | 2 | 2 | 0.714286 | 5 | 0.006919 | 122.084557 | 0.000626 | 90.967415 | 0.002287 | 4.536194 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H13NO2S/c1-10-6-2-5-4-15(13,14)7-3-11(7,8(5)6)9(10)12-10/h4,6-9,12H,2-3H2,1H3 | ZFJCCXOQCPQZQP-UHFFFAOYSA-N | [C][C][N][C][Ring1][Ring1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][C][Ring1][=N][C][Ring1][O][Ring1][Ring2] | CC12NC1C13CC1S(=O)(=O)C=C1CC2C31 | O=S1(=O)C=C2CC3C4NC4C4(CC41)C23 | C11H13NO2S | AAAAAAAAAAIAAAAIAAAAAAAAAAAAAAAAAIAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAgAAGAIAAAAAAAAAAAAAAAAAIAAAABAAAgAACAAAAAAQAAAAAAAAAAAAAAAAAABACAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAQAAAQAAAIAAAAAAAAAAAACAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAACAAAAAFAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAAAAAAAAEBAAAA== | 15 | 28 | 19 | 32 | 5 | 0 | 223.070007 | 0.4376 | 56.080002 | 0.606147 | 3 | 1 | 0 | 0.818182 | 10 | 13.347013 | 550.935242 | 0.001106 | 219.85614 | 0.00579 | 6.533081 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H12O3/c1-5(3-4-8)7(10)6(2)9/h3,7-8,10H,4H2,1-2H3 | HTISGFXPEUOANA-UHFFFAOYSA-N | [C][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][C][=C][C][O] | CC(=O)C(O)C(C)=CCO | C7H12O3 | AgAAAAAQAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAgAAAAAAAAACAAAAAABAAAAgAAAAAAIAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAABAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 144.080002 | -0.1251 | 57.529999 | 0.542565 | 3 | 2 | 3 | 0.571429 | 7 | 0.004691 | 148.930206 | 0.000673 | 98.189476 | 0.00289 | 3.787251 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H8O3/c8-7-5-4-9-3-1-2-6(5)10-7/h1-2,5-6H,3-4H2 | CWFMERUHODWFSS-UHFFFAOYSA-N | [O][=C][O][C][C][=C][C][O][C][C][Ring1][=Branch2][Ring1][#Branch1] | O=C1OC2C=CCOCC12 | O=C1OC2C=CCOCC12 | C7H8O3 | CAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAIAAAAAAAAAAAAQgAAAAAAAAACAAAAAAAAQAAAAAAAAAAAAAAABgAAAAAAAAAAAQAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAABAAAgAAgAAACAAAAAAAAAAAAAIAAAAAAA== | 10 | 18 | 11 | 19 | 2 | 0 | 140.050003 | 0.1144 | 35.529999 | 0.353749 | 3 | 0 | 0 | 0.571429 | 6 | 0.009477 | 185.290237 | 0.000783 | 130.454132 | 0.002778 | 4.156637 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C14H23NO2/c1-3-9-4-11-10-6-13(2,17-8-10)14(11,5-9)7-12(15)16/h9-11H,3-8H2,1-2H3,(H2,15,16) | HNCXRTPBFMVZPT-UHFFFAOYSA-N | [C][C][C][C][C][C][C][O][C][Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Branch2][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][#C] | CCC1CC2C3COC(C)(C3)C2(CC(N)=O)C1 | C1CC2C3COC(C3)C2C1 | C14H23NO2 | AAAAIAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAABAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAIAAAAAAAAAAAAIAACAAAAAABAEAgAAAAAAAAAAAAABAAAAAAIAAAAAAAAAAAAAAACAAAEAAAAAAAgAAAAAAAAoIAAAAEgAAAAAACAAAAAAAAAAIAAAAAAAAACAAAAAABAAQAAAAAAAAAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAABAAgCAAAAAEAAAAAAAAAAAAAAA== | 17 | 40 | 19 | 42 | 3 | 0 | 237.169998 | 2.0932 | 52.32 | 0.816845 | 2 | 1 | 3 | 0.928571 | 8 | 4.350449 | 356.131378 | 0.001127 | 184.418289 | 0.006944 | 5.624945 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H14O2/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-8H,1-3H3 | VWSFZYXXQDKXKQ-UHFFFAOYSA-N | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2] | CC(C)(C)Oc1ccc(C=O)cc1 | c1ccccc1 | C11H14O2 | AAAAAgAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAQAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAABAAAAADAAABAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAQAAAACAAAAAAQAAAAAAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAgAAgAAAAAAAAAAAAAAAAAAAAAAAAACAA== | 13 | 27 | 13 | 27 | 1 | 1 | 178.100006 | 2.6764 | 26.299999 | 0.650659 | 2 | 0 | 2 | 0.363636 | ##TITLE=4-(t-Butoxy)benzaldehyde
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=NIST Mass Spectrometry Data Center
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=57699-45-3
##$NIST MASS SPEC NO=342820
##MOLFORM=C11 H14 O2
##MW=178
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=13
##LASTX=179
##FIRSTY=10
##MAXX=179
##MINX=13
##MAXY=9999
##MINY=10
##NPOINTS=77
##PEAK TABLE=(XY..XY)
13,10 14,60 15,520 16,20
17,10 18,40 26,180 27,1521
28,671 29,4134 30,100 31,60
32,40 37,180 38,821 39,4824
40,561 41,5675 42,330 43,530
44,30 45,10 50,651 51,1081
52,110 53,350 55,561 56,991
57,5735 58,260 59,70 60,10
61,100 62,320 63,961 64,581
65,2432 66,390 67,340 69,10
73,20 74,140 75,130 76,360
77,851 78,80 79,80 81,360
89,10 91,230 92,350 93,931
94,290 95,761 96,40 103,20
104,70 105,140 107,360 108,30
109,10 115,30 117,30 118,10
121,9999 122,6746 123,3813 124,290
125,20 133,10 134,30 135,160
136,10 163,671 164,70 178,140
179,10
##END= | 9 | 0.305232 | 279.953735 | 0.000957 | 93.189476 | 0.00362 | 1.896318 | 57699-45-3 | 4-[(2-methylpropan-2-yl)oxy]benzaldehyde;4-tert-butoxybenzaldehyde;57699-45-3;ZINC02168458;ST5411485;EINECS 260-909-5;p-tert-Butoxybenzaldehyde;4-(tert-Butyloxy)benzaldehyde;82164_FLUKA | 4-[(2-methylpropan-2-yl)oxy]benzaldehyde | NIST_Full | 0train
|
||
InChI=1S/C6H9NO2/c1-2-5-6(3-1)9-7-4-8-5/h4-6H,1-3H2 | HISAZTYALHXRNR-UHFFFAOYSA-N | [C][C][C][O][C][=N][O][C][Ring1][=Branch1][C][Ring1][=Branch2] | C1CC2OC=NOC2C1 | C1=NOC2CCCC2O1 | C6H9NO2 | AAAAAAgAAAAAAAAAAAAAAAAAAgAAEAAACAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgQAAAAgAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgEAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 18 | 10 | 19 | 2 | 0 | 127.059998 | 0.8976 | 30.82 | 0.483654 | 3 | 0 | 0 | 0.833333 | 7 | 0.005886 | 121.019547 | 0.000622 | 141.820297 | 0.002433 | 4.786488 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H14N2O/c1-7(10)4-9-5-2-6(7)8-3-5/h5-6,8-10H,2-4H2,1H3 | MFKHWTWBDUXBBQ-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][N][C][C][N][C][Ring1][Branch2][C][Ring1][Branch1] | CC1(O)CNC2CNC1C2 | C1CC2CC(CN2)N1 | C7H14N2O | AAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAAAACAIAQAEAAAAAAAEAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAABAAAAAAAAAAAAAAAAAAABAAQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 11 | 25 | 2 | 0 | 142.110001 | -0.9289 | 44.290001 | 0.409306 | 3 | 3 | 0 | 1 | 5 | 0.015885 | 146.541534 | 0.000734 | 138.764893 | 0.002774 | 5.67933 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C10H13ClN2/c1-8-4-5-10(9(11)6-8)12-7-13(2)3/h4-7H,1-3H3 | DSVMZQXCDHLYHY-UHFFFAOYSA-N | [C][C][=C][C][=C][Branch1][Branch2][N][=C][N][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][N] | Cc1ccc(N=CN(C)C)c(Cl)c1 | c1ccccc1 | C10H13ClN2 | AAAEAAAAAAAAAAAAAIAAQAAAAAAAAAAAAIAAAAAIAAAAAAAAAAAAAAAAAAAAQAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAABABAAAIAAAAAAAAAAAAAAAAAAAAAAAAAgCAAAgAAAAAAAQAAAAAAAAIAAAAAAABgAAAAAAAAAAAAAAAAgAAAAAQAAAAAAAAAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAEAABAAAAAAAAAAACAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 13 | 26 | 13 | 26 | 1 | 1 | 196.080002 | 2.86982 | 15.6 | 0.524797 | 1 | 0 | 2 | 0.3 | 10 | 0.334483 | 318.700836 | 0.000944 | 138.719467 | 0.004131 | 2.455208 | 53666-35-6 | N'-(2-chloro-4-methylphenyl)-N,N-dimethylmethanimidamide;N'-(2-chloro-4-methyl-phenyl)-N,N-dimethyl-formamidine;N'-(2-chloro-4-methylphenyl)-N,N-dimethylformamidine;N'-(2-chloro-4-methyl-phenyl)-N,N-dimethyl-methanimidamide;53666-35-6;NSC294769;Methanimidamide,N'(2-chloro-4-methylphenyl)-N,N-dimethyl-;Methanimidamide, N'(2-chloro-4-methylphenyl)-N,N-dimethyl- | N'-(2-chloro-4-methylphenyl)-N,N-dimethylmethanimidamide | NIST_Full | 0train
|
|||
InChI=1S/C7H14N2O/c1-3-7(2)4-5-10-6-8-9-7/h6,9H,3-5H2,1-2H3 | JQQLXHNQRPNRLG-UHFFFAOYSA-N | [C][C][C][Branch1][C][C][C][C][O][C][=N][N][Ring1][Branch2] | CCC1(C)CCOC=NN1 | C1=NNCCCO1 | C7H14N2O | AAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAABAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAEgAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAABAAAAAAAAEAggAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 142.110001 | 1.1083 | 33.619999 | 0.594634 | 3 | 1 | 1 | 0.857143 | 8 | 0.004842 | 135.567795 | 0.000656 | 124.7649 | 0.002642 | 4.723404 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H6O3/c8-2-6-1-5-3-9-4-7(5)10-6/h1-2,4,6H,3H2 | JERLPANYBTUHLT-UHFFFAOYSA-N | [O][=C][C][O][C][=C][O][C][C][Ring1][Branch1][=C][Ring1][Branch2] | O=CC1OC2=COCC2=C1 | C1=C2COC=C2OC1 | C7H6O3 | AAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAIAAAAABAEAAABAAAABAAAAQAAAAAAAAAAEAAAAAAAAAAAAAAAAQEAAAAAAAAAAAAAQAAgAgAAAAAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAQAACAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAgAAAQAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 16 | 11 | 17 | 2 | 0 | 138.029999 | 0.3821 | 35.529999 | 0.491274 | 3 | 0 | 1 | 0.285714 | 7 | 0.01101 | 227.005722 | 0.000675 | 141.20903 | 0.002887 | 5.03333 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H11N3/c1-3-5-4(9-5)2-8-6(3)7/h3-5,9H,2H2,1H3,(H2,7,8) | ZFFDPKMRNLAHFH-UHFFFAOYSA-N | [C][C][C][N][C][Ring1][Ring1][C][N][C][Ring1][#Branch1][=N] | CC1C2NC2CNC1=N | N=C1CC2NC2CN1 | C6H11N3 | AAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAEAAAACAQAAAAEAAAAAAAAAAAAAAAAAAAAAAAgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAIgAAAAAAAAQAAAAIAAAQAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAACAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAQAAA== | 9 | 20 | 10 | 21 | 2 | 0 | 125.099998 | -0.45663 | 57.82 | 0.38373 | 2 | 3 | 0 | 0.833333 | 6 | 0.00948 | 154.381958 | 0.00071 | 124.993721 | 0.002427 | 5.432827 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H10N2O/c1-2-6-3-4-7-8-5-9-6/h4-6H,2-3H2,1H3 | IAJULMZGDAFUTD-UHFFFAOYSA-N | [C][C][C][C][C][=N][N][=C][O][Ring1][#Branch1] | CCC1CC=NN=CO1 | C1=NN=COCC1 | C6H10N2O | AAAAQAAAAAABAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAUAAAEACAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABAAABAAAAEAIAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAIAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 19 | 9 | 19 | 1 | 0 | 126.080002 | 1.1994 | 33.950001 | 0.519391 | 3 | 0 | 1 | 0.666667 | 8 | 0.541448 | 117.019547 | 0.000801 | 116.954376 | 0.002333 | 4.874276 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H9NO2/c1-5-3-7(2)4-6(8)9-5/h1,3-4H2,2H3 | UZUGOKVXRQCUSG-UHFFFAOYSA-N | [C][N][C][C][=Branch1][C][=C][O][C][=Branch1][C][=O][C][Ring1][Branch2] | CN1CC(=C)OC(=O)C1 | C=C1CNCC(=O)O1 | C6H9NO2 | AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAQAAAAAAAAAAAAAAgAAAAAAAAAAAAACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAABAAAAAAACAAAAAAAAA== | 9 | 18 | 9 | 18 | 1 | 0 | 127.059998 | -0.0113 | 29.540001 | 0.42847 | 3 | 0 | 0 | 0.5 | 6 | 0.004922 | 137.136856 | 0.000658 | 123.951118 | 0.002305 | 3.433451 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H14N2O2/c1-10-4-11(16,6-13)5-12(10)3-7(12)2-8(10)9(14)15/h2,7,16H,3-5H2,1H3,(H2,14,15) | HBAWKRFQVSULHV-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][O][Branch2][Ring1][C][C][C][Ring1][=Branch1][C][C][Ring1][Ring1][C][=C][Ring1][#Branch2][C][Branch1][C][N][=O][C][#N] | CC12CC(O)(CC11CC1C=C2C(N)=O)C#N | C1=CC2CC23CCCC13 | C12H14N2O2 | AAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAABgAAAAAAAAAgAAAAAAAAAAAAAAAAAAQIAAAAAAAAABAAAAAAAAAAAQAAAAAAAAAAAAAABAAAhAAAAAAAAAgAAAAAAABAAIBAAAAAAAAAAAAAAAAAQEAAAAAAIAAQAAAAAAgAAAAAEgAAAAAAAAAAAAAABAAIQAAAAAAAAAAAAAAABAAAAAgAAAAAAAAAABCBAAAAAAAAAQAAAAAAAAAAAIAAACAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAABAA== | 16 | 30 | 18 | 32 | 3 | 0 | 218.110001 | 0.47278 | 87.110001 | 0.627115 | 3 | 2 | 1 | 0.666667 | 9 | 2.17716 | 477.900665 | 0.001088 | 190.722305 | 0.006256 | 5.581553 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H9N3O2/c6-3-2-1-10-8-4(7)5(2,3)9/h2-3,9H,1,6H2,(H2,7,8) | VIGIFVQOVBPQIS-UHFFFAOYSA-N | [N][C][C][C][O][N][C][=Branch1][C][=N][C][Ring1][Branch2][Ring1][#Branch1][O] | NC1C2CONC(=N)C12O | N=C1NOCC2CC12 | C5H9N3O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAACAAAAAAAAAAAAAAAAAAIAAAAAABAAAAAAAAACQAAAAAAEABAAAAAAAAAAAAAAAAACAAIAAAAAAAAAAAAAAAAAAAEAAAAAgAAAAAAAAAAgAAAAAEAAAAAAAAAQAEAAABAAIAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAACAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 11 | 20 | 2 | 0 | 143.070007 | -1.81333 | 91.360001 | 0.321336 | 4 | 4 | 0 | 0.8 | 8 | 0.009572 | 195.332092 | 0.000743 | 158.163651 | 0.002806 | 5.530809 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H17NO/c1-5(2)7-6(4-10)8(7)9-3/h5-10H,4H2,1-3H3 | UIZWKICKTVUAPQ-UHFFFAOYSA-N | [C][N][C][C][Branch1][Ring1][C][O][C][Ring1][Branch1][C][Branch1][C][C][C] | CNC1C(CO)C1C(C)C | C1CC1 | C8H17NO | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAACAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAgAAAAEAAAAAAAQAAAAAAEAAAAAAAAAAAAAACQAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAA== | 10 | 27 | 10 | 27 | 1 | 0 | 143.130005 | 0.4687 | 32.259998 | 0.601624 | 2 | 2 | 3 | 1 | 7 | 0.008967 | 103.825218 | 0.000638 | 86.64711 | 0.002422 | 4.14092 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H12N2O/c1-4-7(9-4)3-8-5-2-10-6(5)7/h4-6,8-9H,2-3H2,1H3 | PJNFYJTUULDGEX-UHFFFAOYSA-N | [C][C][N][C][Ring1][Ring1][C][N][C][C][O][C][Ring1][#Branch1][Ring1][Ring2] | CC1NC11CNC2COC12 | C1OC2C1NCC21CN1 | C7H12N2O | AAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAACAAIAAAAAAAAACAAAAAAAAAAAAAAAAABAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACAAAAAAACAAAAAAAABAAAAAAAgAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 12 | 24 | 3 | 0 | 140.089996 | -0.9125 | 43.200001 | 0.42794 | 3 | 2 | 0 | 1 | 6 | 0.803461 | 184.444916 | 0.000831 | 163.444595 | 0.002961 | 5.697069 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H15N3/c1-2-9-10-4-3-6-5-7(6)8/h4,6-7,9H,2-3,5,8H2,1H3 | YWIBKDOGQXKVSR-UHFFFAOYSA-N | [C][C][N][N][=C][C][C][C][C][Ring1][Ring1][N] | CCNN=CCC1CC1N | C1CC1 | C7H15N3 | AAAAAAAAAAAAAIEgAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAABAAAAAEQAAAAIAAAAAAAAABAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAgAAAAAAAAAAAAAAAAAA== | 10 | 25 | 10 | 25 | 1 | 0 | 141.130005 | 0.319 | 50.41 | 0.437323 | 3 | 2 | 4 | 0.857143 | 7 | 0.005056 | 122.01963 | 0.000653 | 106.163643 | 0.002804 | 4.603652 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H15NO2/c1-5(10)6-3-7(2,4-9)8-6/h5-6,8-10H,3-4H2,1-2H3 | QECSTAPYMJNWIF-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][C][C][Branch1][C][C][Branch1][Ring1][C][O][N][Ring1][#Branch1] | CC(O)C1CC(C)(CO)N1 | C1CNC1 | C7H15NO2 | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAgAAAAAAAAIAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAACAABAAAAAAAAEAAAAAQAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 25 | 10 | 25 | 1 | 0 | 145.110001 | -0.5199 | 52.490002 | 0.489848 | 3 | 3 | 2 | 1 | 6 | 0.008365 | 118.774513 | 0.000622 | 114.003258 | 0.002735 | 4.367535 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H8O2/c1-6-7-2-4-10-8(7)3-5-9-6/h3,5H,1-2,4H2 | LLKKRVPSSXGNNL-UHFFFAOYSA-N | [C][=C][O][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][Branch1] | C=C1OC=CC2=C1CCO2 | C=C1OC=CC2=C1CCO2 | C8H8O2 | AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAABAIAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAIAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAABAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAQAAAAQAAAAAAAAQAAAAAAAAAAEAAgAAAAAAAAAAAAAAIAAAAAAAAAAAAA== | 10 | 18 | 11 | 19 | 2 | 0 | 136.050003 | 1.7184 | 18.459999 | 0.504435 | 2 | 0 | 0 | 0.25 | 6 | 0.014415 | 235.642151 | 0.000712 | 127.189476 | 0.002906 | 4.0962 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H12N4/c1-11-10-8-3-5-15(10)9(14)2-4-12(11,7-13)16(11)6-8/h2,4,14H,3,5-6H2,1H3 | MKCGQVOIHXAHIY-UHFFFAOYSA-N | [C][C][N][C][C][=C][Ring1][Branch1][N][Branch1][Branch1][C][C][Ring1][Branch1][C][=Branch1][C][=N][C][=C][C][Ring1][=N][Ring1][N][C][#N] | CC12N3CC4=C1N(CC4)C(=N)C=CC23C#N | N=C1C=CC2C3C4=C(CCN14)CN23 | C12H12N4 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAQAAAAAAACAIAAAAAAAAAAKAAAAAAAAABAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAECAAQAAAAIAAAAAAAAgAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAIAAABABAACAAAAAAQACAIABIAABAAAAEAAAAAAAAAAAAAAAAAQAAAAAAAgAAAAAAAQAAAAAAAAACAAAAAAAAAAAAgAAAIAAAAAABAAAAAAAAAAABAAAAA== | 16 | 28 | 19 | 31 | 4 | 0 | 212.110001 | 0.84355 | 53.889999 | 0.605385 | 3 | 1 | 0 | 0.5 | 9 | 1.909283 | 537.712219 | 0.00107 | 247.680176 | 0.006332 | 5.535496 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C9H15N/c1-6-4-10-5-7-8(6)9(7,2)3/h7-8,10H,1,4-5H2,2-3H3 | ATQWCNOZRWZMQR-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][C][N][C][C][=Branch1][C][=C][C][Ring1][=Branch2][Ring1][#Branch1] | CC1(C)C2CNCC(=C)C12 | C=C1CNCC2CC12 | C9H15N | AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAEAAAAAAAIAAAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAEAAgAAAAAEgAAAAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAABAAAABAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAgAABAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 25 | 11 | 26 | 2 | 0 | 137.119995 | 1.418 | 12.03 | 0.497804 | 1 | 1 | 0 | 0.777778 | 5 | 0.019343 | 181.167282 | 0.000693 | 87.797485 | 0.002611 | 4.374514 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H5N3O/c6-5-8-4-3(9-5)1-2-7-4/h1-2,7H,(H2,6,8) | RJJPYOWNJSLQTJ-UHFFFAOYSA-N | [N][C][=N][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][N][Ring1][=Branch1] | NC1=NC2=C(O1)C=CN2 | c1cc2ocnc2[nH]1 | C5H5N3O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAAAAAAAACAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAABAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAJABAAAAAAAAAAACAAAAAAAEAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAEAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 14 | 10 | 15 | 2 | 2 | 123.040001 | 0.7381 | 67.839996 | 0.542406 | 3 | 2 | 0 | 0 | 7 | 0.517771 | 334.836914 | 0.000922 | 136.645966 | 0.002572 | 3.449598 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H10O3/c1-5-4-10-6(2-3-8)7(5)9/h6,8H,1-4H2 | UAMZLSGPOQUTGK-UHFFFAOYSA-N | [O][C][C][C][O][C][C][=Branch1][C][=C][C][Ring1][=Branch1][=O] | OCCC1OCC(=C)C1=O | C=C1COCC1=O | C7H10O3 | AAAAAIgAAAAAAAEAAQAAAAAAAQAAAAAAAAAAQAAAAAAAABAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAIAAABABAEAAAAACAAAAAAAAAAAAAAAAIQAAAABAAAAAAAAAAAAAEAAAAAAAAAAAAIAAAgAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 142.059998 | -0.1071 | 46.529999 | 0.547185 | 3 | 1 | 2 | 0.571429 | 6 | 0.006179 | 162.234161 | 0.000684 | 117.189476 | 0.002713 | 4.043695 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H5NO2/c7-3-4-1-2-5(8)6(4)9/h1-3H,7H2 | KRVLAIMVKLYQEF-UHFFFAOYSA-N | [N][C][=C][C][=C][C][=Branch1][C][=O][C][Ring1][=Branch1][=O] | NC=C1C=CC(=O)C1=O | C=C1C=CC(=O)C1=O | C6H5NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAACAAAAAAAAAABAAAAAAAAAAAAAAgAAIAAAAAAAAAAAAAAAABAAAAABAAAAAAAAACAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFAAIAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 14 | 9 | 14 | 1 | 0 | 123.029999 | -0.463 | 60.16 | 0.34987 | 3 | 1 | 0 | 0 | 6 | 0.005519 | 225.212357 | 0.000641 | 107.663406 | 0.002278 | 3.329328 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H4F4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H | BGVGHYOIWIALFF-UHFFFAOYSA-N | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | Fc1ccccc1C(F)(F)F | c1ccccc1 | C7H4F4 | AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAQAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAQAAAAAAAAEAAAAAAAAAAAAAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAA== | 11 | 15 | 11 | 15 | 1 | 1 | 164.020004 | 2.8445 | 0 | 0.516949 | 0 | 0 | 0 | 0.142857 | ##TITLE=Benzene, 1-fluoro-2-(trifluoromethyl)-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Chuck Anderson, Aldrich Chemical Co.
##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=392-85-8
##$NIST MASS SPEC NO=107418
##MOLFORM=C7 H4 F4
##MW=164
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=25
##LASTX=166
##FIRSTY=6
##MAXX=166
##MINX=25
##MAXY=9999
##MINY=2
##NPOINTS=91
##PEAK TABLE=(XY..XY)
25,6 26,53 27,53 31,371
32,9 33,15 36,18 37,260
38,272 39,253 40,7 43,2
44,31 45,57 46,16 47,17
48,12 49,150 50,1065 51,539
52,42 53,3 55,26 56,153
57,415 58,12 60,20 61,234
62,345 63,612 64,62 65,2
67,3 68,599 69,1484 70,118
72,275 73,301 74,805 75,2588
76,209 77,34 79,41 80,91
81,177 82,190 83,10 84,6
85,27 86,20 87,56 88,380
89,16 92,135 93,396 94,450
95,939 96,51 99,282 100,38
101,15 103,9 104,15 105,17
106,16 107,11 111,12 112,81
113,256 114,3603 115,218 116,5
117,27 118,27 119,98 122,2
123,40 125,383 126,30 132,11
137,33 138,7 141,2 143,412
145,8273 146,532 161,10 163,3451
164,9999 165,596 166,17
##END= | 8 | 0.059495 | 250.86264 | 0.001063 | 94.716476 | 0.004432 | 1.653396 | 392-85-8 | 1-Fluoro-2-(trifluoromethyl)benzene;392-85-8;o-Fluorobenzotrifluoride;alpha,alpha,alpha,2-Tetrafluorotoluene;o,alpha,alpha,alpha-Tetrafluorotoluene;NSC 10314;alpha,alpha,alpha,Ar-Tetrafluorotoluene;InChI=1/C7H4F4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4;ST5406530;1-FLUORO-2-TRIFLUOROMETHYLBENZENE;219363_ALDRICH;JRD-0087;EINECS 206-880-4;1-Fluoro-2-(trifluoromethyl)benzene;2-Fluorobenzotrifluoride;Benzene, 1-fluoro-2-(trifluoromethyl)-;NSC10314;Toluene, .alpha.,.alpha.,.alpha.,o-tetrafluoro-;Toluene, o,.alpha.,.alpha.,.alpha.-tetrafluoro-;o,.alpha.,.alpha.,.alpha.-Tetrafluorotoluene | 1-Fluoro-2-(trifluoromethyl)benzene | NIST_Full | 0train
|
||
InChI=1S/C7H7N3/c1-4-2-9-6-5(4)3-10-7(6)8/h2-3,10H,1,8H2 | LNYZOGJHRZSOBN-UHFFFAOYSA-N | [N][C][=C][N][=C][C][=Branch1][C][=C][C][Ring1][=Branch1][=C][N][Ring1][=Branch2] | NC1=C2N=CC(=C)C2=CN1 | C=C1C=Nc2c[nH]cc21 | C7H7N3 | AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAkBAAAEAAAAAIAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAQAAQAEAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAkgAAAAAAAAAAAAAAAAAAAAAAAAAABA== | 10 | 17 | 11 | 18 | 2 | 1 | 133.059998 | 1.326 | 54.169998 | 0.550678 | 2 | 2 | 0 | 0 | 7 | 0.008556 | 319.592255 | 0.000705 | 137.238831 | 0.00283 | 4.12104 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H5O/c1-3-4-5-6-2/h4H,2-3H2 | YLVACVVZNGYGGE-UHFFFAOYSA-N | [C-1][C][C][=CH0][O+1][=C] | [C-]CC=[C][O+]=C | C5H5O | AAAEAAAAAAAEAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQBAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAEAAAAAAAAAAAAAAAAAAAEAAAAAAAAAA== | 6 | 11 | 5 | 10 | 0 | 0 | 81.029999 | 0.64588 | 11.3 | 0.262461 | 0 | 0 | 2 | 0.2 | 4 | 0.0037 | 54.958786 | 0.000565 | 52.189476 | 0.001378 | 6.733888 | RAD-6 | 0train
|
|||||||
InChI=1S/C8H12O2/c1-2-8-7(3-5-9)4-6-10-8/h3-4,6,8-9H,2,5H2,1H3 | UXYDQXIAPYFRGQ-UHFFFAOYSA-N | [C][C][C][O][C][=C][C][Ring1][Branch1][=C][C][O] | CCC1OC=CC1=CCO | C=C1C=COC1 | C8H12O2 | AAAAQAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAABAAAAAAACAAAAAAAEAAABAAAAAAAAAAAAABAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAEACAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAABAAAIAACAAAAEAAAAAAEAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAgAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 140.080002 | 1.2276 | 29.459999 | 0.624692 | 2 | 1 | 2 | 0.5 | 7 | 0.005592 | 158.640533 | 0.000681 | 101.699249 | 0.002781 | 4.508715 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7) | BPYHGTCRXDWOIQ-UHFFFAOYSA-N | [N][C][=N][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1] | Nc1ncccc1[N+](=O)[O-] | c1ccncc1 | C5H5N3O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAABAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAABAAAAAAAAAAYAAAAAAIAAAAAAAAAAABAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAAIAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAIAAAAAAQAAAAAAA== | 10 | 15 | 10 | 15 | 1 | 1 | 139.039993 | 0.572 | 82.050003 | 0.455124 | 4 | 1 | 1 | 0 | ##TITLE=2-Pyridinamine, 3-nitro-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-2986
##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=4214-75-9
##$NIST MASS SPEC NO=231196
##MOLFORM=C5 H5 N3 O2
##MW=139
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=13
##LASTX=141
##FIRSTY=10
##MAXX=141
##MINX=13
##MAXY=9999
##MINY=10
##NPOINTS=68
##PEAK TABLE=(XY..XY)
13,10 14,20 15,20 16,10
24,10 25,30 26,149 27,159
28,729 29,30 30,409 32,20
36,40 37,529 38,1209 39,5179
40,509 41,319 42,199 43,429
44,60 46,60 47,10 48,10
49,60 50,319 51,519 52,639
53,629 54,169 55,70 56,10
62,40 63,139 64,499 65,869
66,5319 67,379 68,20 69,20
75,40 76,60 77,40 78,119
79,169 80,40 81,739 82,149
90,20 91,139 92,259 93,5699
94,349 95,20 106,20 107,20
108,20 109,389 110,20 121,70
122,859 123,169 124,10 137,10
138,10 139,9999 140,669 141,60
##END= | 8 | 0.274627 | 260.824921 | 0.000926 | 132.88269 | 0.002918 | 2.129372 | 4214-75-9 | 3-nitropyridin-2-amine;3-nitro-2-pyridinamine;(3-nitro-2-pyridyl)amine;4214-75-9;113514_ALDRICH;2-Amino-3-nitropyridine;2-Pyridinamine, 3-nitro-;NSC12460;Pyridine, 2-amino-3-nitro-;3-Nitropyridin-2-ylamine;EINECS 224-144-0;A147;InChI=1/C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7 | 3-nitropyridin-2-amine | NIST_Full | 0train
|
||
InChI=1S/C7H8O3/c8-3-7-1-5(10-7)4-2-9-6(4)7/h3-6H,1-2H2 | LIIXZGFZSJYPIQ-UHFFFAOYSA-N | [O][=C][C][C][C][Branch1][Ring2][O][Ring1][Ring2][C][C][O][C][Ring1][Branch2][Ring1][Ring2] | O=CC12CC(O1)C1COC21 | C1C2OC1C1OCC21 | C7H8O3 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABAAAAAAACCAAAAAAAAAAAAAAAAAABAAAAABAEAgABAAAAAAAAAAAAAAAAAgAQAIAAAAAAAAAAAAAAgAEAACAAAAAAAAAAQAAgAAAAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 18 | 12 | 20 | 4 | 0 | 140.050003 | -0.2584 | 35.529999 | 0.470666 | 3 | 0 | 1 | 0.857143 | 6 | 0.043423 | 195.027893 | 0.000748 | 146.793991 | 0.002898 | 5.833832 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H7N3O/c1-3-5(2)9-6(7)10-4-8-9/h1,4-5,7H,2H3 | UHDKXLNWALXOKK-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][#C][N][N][=C][O][C][Ring1][Branch1][=N] | CC(C#C)N1N=COC1=N | N=c1[nH]nco1 | C6H7N3O | AggAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEABAAAAAAAAAAAAAAAAAAAACAAAAAAAEAAAAAAABAACACAAAAAAEAAAAAAAAAAAAgAIgAAAAAAAAAQAAAAAAAAAAAAAAAAIAIIgAAAAAAAAAAAAAAAQAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAACAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 1 | 137.059998 | 0.14977 | 54.810001 | 0.559947 | 4 | 1 | 1 | 0.333333 | 8 | 0.005125 | 303.283112 | 0.000683 | 138.874771 | 0.002725 | 4.937891 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H14O3/c1-6(2-3-8)10-7-4-9-5-7/h6-8H,2-5H2,1H3 | SCTABLKFAPRUPB-UHFFFAOYSA-N | [C][C][Branch1][Ring2][C][C][O][O][C][C][O][C][Ring1][Ring2] | CC(CCO)OC1COC1 | C1COC1 | C7H14O3 | AgAAAAAAAAAAAAEAAACAAAAAAAABAAAAAAAAQAAAAAAAAgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAACAAAIAAAAAIAAAAAAAAgAAAAAAAEAAACAAAAAAAAIAAAAAAAAAIEAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 146.089996 | 0.1727 | 38.689999 | 0.61425 | 3 | 1 | 4 | 1 | 6 | 0.011405 | 90.852013 | 0.000708 | 94.529327 | 0.002609 | 3.327762 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H12N2O/c1-4-6-7(3,10-6)5(2)9-8-4/h5-6,9H,1-3H3 | SSDPEZGBXFLCJG-UHFFFAOYSA-N | [C][C][N][N][=C][Branch1][C][C][C][O][C][Ring1][Branch2][Ring1][Ring1][C] | CC1NN=C(C)C2OC12C | C1=NNCC2OC12 | C7H12N2O | AAAAAAAEAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAgAAAAAEkAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABAAAAKAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAAAAAAAAEAAAAAAAAAAFAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 11 | 23 | 2 | 0 | 140.089996 | 0.5115 | 36.919998 | 0.497675 | 3 | 1 | 0 | 0.857143 | 7 | 0.009168 | 201.782791 | 0.00069 | 148.274673 | 0.002762 | 4.973291 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H12N2O/c1-5-7(2,3)9(6-10)8-4/h1,6,8H,2-4H3 | JGUBMNVCYZNSQJ-UHFFFAOYSA-N | [C][N][N][Branch1][Ring1][C][=O][C][Branch1][C][C][Branch1][C][C][C][#C] | CNN(C=O)C(C)(C)C#C | C7H12N2O | AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABBAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAKAAAACAAAAAAAAEAAAAAQAAAAAAAIAgAAAAAAAAAAAAIAAQAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgA== | 10 | 22 | 9 | 21 | 0 | 0 | 140.089996 | -0.009 | 32.34 | 0.33956 | 2 | 1 | 3 | 0.571429 | 8 | 0.004789 | 157.479263 | 0.000646 | 106.993721 | 0.002348 | 4.22914 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H10N2O/c1-2-7(9-10)5-3-4-6-8/h1,3-4,10H,5-6,8H2 | QXCWZKMMNJQQFI-UHFFFAOYSA-N | [N][C][C][=C][C][C][=Branch1][Ring1][=N][O][C][#C] | NCC=CCC(=NO)C#C | C7H10N2O | AAAAAAAAAAAAAAEIAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAABAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAIAAAAAABABAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAEAgAAAgAAAAAAAAAAAAgAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAACAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 9 | 19 | 0 | 0 | 138.080002 | 0.3548 | 58.610001 | 0.194299 | 3 | 2 | 3 | 0.285714 | 8 | 0.003905 | 176.535355 | 0.000666 | 101.179939 | 0.002723 | 4.313403 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C6H13N3O/c7-9-2-5(4-10)1-6-3-8-6/h2,5-6,8,10H,1,3-4,7H2 | XZKZXNRKXJDELO-UHFFFAOYSA-N | [N][N][=C][C][Branch1][Ring1][C][O][C][C][C][N][Ring1][Ring1] | NN=CC(CO)CC1CN1 | C1CN1 | C6H13N3O | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAEAABQAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAEAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAEAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAIAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAEAIIAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 143.110001 | -1.0987 | 80.550003 | 0.20215 | 4 | 3 | 4 | 0.833333 | 8 | 0.005123 | 122.161339 | 0.000712 | 113.011642 | 0.002727 | 4.858258 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C10H8BrN5O/c1-5-2-6(13)10(11)7(14-5)3-9-8(4-12)15-16-17-9/h2H,3H2,1H3,(H2,13,14) | YJEAGZGNIOPVMR-UHFFFAOYSA-N | [C][C][=C][C][Branch1][C][N][=C][Branch1][C][Br][C][Branch1][=N][C][C][=C][Branch1][=Branch1][N][=N][O][Ring1][Branch1][C][#N][=N][Ring1][S] | CC1=CC(N)=C(Br)C(CC2=C(N=NO2)C#N)=N1 | c1ccc(Cc2cnno2)nc1 | C10H8BrN5O | AAAAAAAAAAAAAAUBAAAAAAAAAAAAAAAAIAAAEAAAAAEAAAAAAAAAAAAAAAAAAAIEAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEABAAAAAAAAAEAAAAAAABCAAAAABAAAAAAAAgAAABAQAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAEAABAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAABABAAAAAEAAAAAGAAAAAAAAAgEAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAECAAAQAAAAQAAAAAAAAAAgAAAAgAAAgAAAAAAAAAAACAAAAAAAAAAAA== | 17 | 25 | 18 | 26 | 2 | 2 | 292.98999 | 1.5802 | 101.620003 | 0.901792 | 6 | 1 | 2 | 0.2 | 12 | 0.045885 | 601.229126 | 0.001152 | 233.105408 | 0.007093 | 3.691662 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H11N3O4S/c1-8-2-3-10-7(9)11-6(12)5(15-8)4-16(8,13)14/h2-3,5H,4H2,1H3,(H3,9,10,11,12) | VHHZKJDPTZXQAT-UHFFFAOYSA-N | [C][C][O][C][Branch1][=Branch2][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][=Branch1][C][=N][N][C][=C][Ring1][#C] | CC12OC(CS1(=O)=O)C(=O)NC(=N)NC=C2 | N=C1NC=CC2OC(CS2(=O)=O)C(=O)N1 | C8H11N3O4S | AAAAAAAAAAAAAAAAAABAAAACAAAAAAAAAIAAAAAAAAQAAgAAAgAABAAAAAAAAAAAAAAAAAAQAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAEAAAAAAAAAAAAAACAAAEAIAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgABAAAGkAAAAAAAAQACAAAAAAAQAAAAAAAAIAAAAAABAAAAAAAAAAAAAAAABAAgAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAgAAABAAAAAAAAAAAAAAAAAAAACIAA== | 16 | 27 | 17 | 28 | 2 | 0 | 245.050003 | -1.31593 | 108.349998 | 0.490483 | 5 | 3 | 0 | 0.5 | 13 | 0.034837 | 495.412811 | 0.00116 | 273.78772 | 0.00581 | 6.305283 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H9NO3/c7-4-2-1-3(8)6(9)10-5(2)4/h2-5,8H,1,7H2 | RCKAFRGRWGCXKC-UHFFFAOYSA-N | [N][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][Ring1][=Branch2][Ring1][Branch2] | NC1C2CC(O)C(=O)OC12 | O=C1CCC2CC2O1 | C6H9NO3 | AAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAAAAABAEAAAAAAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAEBAIAgAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAICAAAQAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 11 | 20 | 2 | 0 | 143.059998 | -1.3801 | 72.550003 | 0.409807 | 4 | 2 | 0 | 0.833333 | 7 | 0.010335 | 181.831741 | 0.000689 | 136.607773 | 0.002803 | 4.617633 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H18N6/c1-2-7-3-4-15-11(13)17-9-6-14-5-8(12)10(9)16-7/h3-4,8,14H,2,5-6,12H2,1H3,(H3,13,15,17) | CSZNBLOCNQEDOH-UHFFFAOYSA-N | [C][C][C][=N][C][=C][Branch1][Branch2][C][N][C][C][Ring1][=Branch1][N][N][C][=Branch1][C][=N][N][C][=C][Ring1][#C] | CCC1=NC2=C(CNCC2N)NC(=N)NC=C1 | N=c1[nH]cccnc2c([nH]1)CNCC2 | C11H18N6 | AAAAAAAABAAgAAEACAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAQAAAAAAAAAQAAgAEAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAgAAACAAAAAAAAAEAAAAIAAEAAAAAAAAAAAAEAAAAAAAAAAAAAAIAAAIEAAAAAAAAAAAAAAAAgAAACAAgAAAAAAAAQAAgAAAAAIAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAgAAABIAAAAAAAAAAAAAgAAAACAABCAAAAAACAAEAAAAEAgAAAAgAAAACAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 35 | 18 | 36 | 2 | 1 | 234.160004 | 0.00707 | 106.370003 | 0.472147 | 4 | 5 | 1 | 0.454545 | 12 | 0.12652 | 499.121399 | 0.001183 | 237.389679 | 0.006739 | 4.761981 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C20H28N2O3.ClH/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17;/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3;1H | WXAYTPABEADAAB-UHFFFAOYSA-N | [C][N][C][C][C][N][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1].[Cl] | CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl | O=C(OCC1=NCCCN1)C(c1ccccc1)C1CCCCC1 | C20H29ClN2O3 | BAACAAAAAABAAAEAAQAEAAAAiAAAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAABAAAAACAAAAAAAAACgAAAAAAgIAAAAAAAAAAAgACBAAAAECAAABAAAAAAAAAAAgQAAAAAgAAAAEBAAAAAAACEAAAAACAAAAAAAAQAAAAAAAAAAACIAAAAAAAABAAAAAAAgAAAAAAAAABAAAAAAAIBAAAAAAAQAABAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAABAgAAAAAAAAAAAAAAAAAgAAAA== | 26 | 55 | 27 | 56 | 3 | 1 | 380.190002 | 3.1535 | 62.130001 | 0.79687 | 5 | 1 | 5 | 0.6 | 18 | 1,291.366699 | 616.742126 | 0.002103 | 231.843338 | 0.013007 | 3.252471 | 125-52-0;21609-10-9 | hydron; (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate; chloride;(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride;hydron; (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetate; chloride;(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetate hydrochloride;2-cyclohexyl-2-hydroxy-2-phenylacetic acid (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl ester; hydron; chloride;2-cyclohexyl-2-hydroxy-2-phenylacetic acid (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl ester hydrochloride;2-cyclohexyl-2-hydroxy-2-phenyl-acetic acid (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl ester hydrochloride;2-cyclohexyl-2-hydroxy-2-phenyl-acetic acid (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl ester; hydron; chloride;(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenyl-ethanoate hydrochloride;hydron; (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenyl-ethanoate; chloride;125-52-0;21609-10-9;Gastrix;Manir;NSC 528449;Oximin;Oxyphencyclimine hydrochloride;Oxyphencyclimine hydrochloride [JAN];S 1-1236;Setrol;Spazamin;Syklifen;Ulcociclinina;Vagogastrin;Vio-Thene;Vistrax;W-T Anticholinergic;NSC528449;component of Enarax;D01006;Daricon (TN);Oxyphencyclimine hydrochloride (JAN);Cyclohexaneglycolic acid, .alpha.-phenyl-, (1,4,5,6-tetrahydro-1-methyl-2-pyrimidinyl)methyl ester monohydrochloride;NCGC00095084-01;NCGC00095084-02;MLS000069551;SMR000058818;component of Vistrax;Cyclohexaneglycolic acid, .alpha.-phenyl-, (1,4,5,6-tetrahydro-1-methyl-2-pyrimidinyl)methyl ester, monohydrochloride;SPECTRUM1503932;O7755_SIGMA;Daricol;Benzeneacetic acid, .alpha.-cyclohexyl-.alpha.-hydroxy-, (1,4,5,6-tetrahydro-1-methyl-2-pyrimidinyl)methyl ester, monohydrochloride;(1,4,5,6-Tetrahydro-1-methyl-2-pyrimidinyl)methyl alpha-phenylcyclohexaneglycolate monohydrochloride;1-Methyl-1,4,5,6-tetrahydro-2-pyrimidylmethyl-alpha-cyclohexyl-phenylglycolate hydrochloride;Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, (1,4,5,6-tetrahydro-1-methyl-2-pyrimidinyl)methyl ester monohydrochloride;Cyclohexaneglycolic acid, alpha-phenyl-, (1,4,5,6-tetrahydro-1-methyl-2-pyrimidinyl)methyl ester, monohydrochloride;Cycmin;Daricon;Dominil;EINECS 204-742-8;Enterex | hydron; (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate; chloride;(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride | NIST_Full | 0train
|
|||
InChI=1S/C12H13N3O2/c1-8-2-3-11-9(4-5-15(11)7-13)10(6-16)12(8)14-17/h2-7,9-10,13,17H,1H3 | XJKMIEWGVHUSRZ-UHFFFAOYSA-N | [C][C][=C][C][=C][C][Branch1][Branch2][C][=C][N][Ring1][Branch1][C][=N][C][Branch1][Ring1][C][=O][C][Ring1][=C][=N][O] | CC1=CC=C2C(C=CN2C=N)C(C=O)C1=NO | N=C1C=CC=C2NC=CC2C1 | C12H13N3O2 | AAAAAAAABAAAAAACAAAEAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAQAgAACAAAAAAAAAAAAAAAAAAAAAAAAAQAAAEAAACAAAAAgAACAAAAABAAAAABEAAAAIAAAAAAAAAACAIAAAAAAIAAAAAAAAAAAAACAAAAAAAAAAAAQAAgAAAAAAgAACAAAAAAAAAEAAAAAAAAAAAAAAAAAAgCAAAAgAAAAAAAIAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAQIAAAAAAAAAABAAAAABAAEAAAAAAABAAAAAAAAAAABAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 30 | 18 | 31 | 2 | 0 | 231.100006 | 1.52807 | 76.75 | 0.248595 | 4 | 2 | 2 | 0.25 | 13 | 0.090415 | 474.142426 | 0.001182 | 213.905487 | 0.006739 | 5.320191 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C13H24N2O/c1-9(8-16)14-7-10-5-11-6-13(4,15-11)12(10,2)3/h5,9,11,14-16H,6-8H2,1-4H3 | JVQVWMOKLCFRPI-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][O][N][C][C][=C][C][C][C][Branch1][C][C][Branch1][Ring2][N][Ring1][Branch1][C][Ring1][Branch2][Branch1][C][C][C] | CC(CO)NCC1=CC2CC(C)(N2)C1(C)C | C1=CC2CC(C1)N2 | C13H24N2O | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAoIAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAAAAAAAAAAAAAAAAQAAAAAAgAAAAgAAAAAAAAAAAAAAAAEAAAIAAAAAAAAAAAAAAAAAAQkAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAACAABAAAAAAAAAAAAAEAABAAAAAAAgAAAgAAAAEAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAIAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAgAAAAAAAABAAAAA== | 16 | 40 | 17 | 41 | 3 | 0 | 224.190002 | 1.0436 | 44.290001 | 0.625321 | 3 | 3 | 4 | 0.846154 | 9 | 0.59866 | 303.054443 | 0.001007 | 173.93483 | 0.005969 | 5.302729 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C14H11BrO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2 | MOSIKPSTRPODHQ-UHFFFAOYSA-N | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | O=C(Cc1ccccc1)c1ccc(Br)cc1 | O=C(Cc1ccccc1)c1ccccc1 | C14H11BrO | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAIAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAgAAAAAAAAAAAAAAAAAAAAAAAAQAAAEAAAAAAAAAIAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAASAAAACAAAAACACAAAAAABABAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAABAAAAAAAAAAA== | 16 | 27 | 17 | 28 | 2 | 2 | 274 | 3.8745 | 17.07 | 0.776896 | 1 | 0 | 3 | 0.071429 | ##TITLE=4-Bromodesoxybenzoin
##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=2001-29-8
##$NIST MASS SPEC NO=136711
##MOLFORM=C14 H11 Br O
##MW=274
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=17
##LASTX=277
##FIRSTY=8
##MAXX=277
##MINX=17
##MAXY=9999
##MINY=8
##NPOINTS=63
##PEAK TABLE=(XY..XY)
17,8 18,44 37,110 38,393
39,1800 40,142 41,218 45,25
50,2595 51,1066 52,278 53,122
61,105 62,377 63,1063 64,320
65,2666 66,159 70,44 73,47
74,459 75,2518 76,3111 77,286
78,38 79,39 80,38 81,54
82,101 86,79 87,86 88,68
89,708 90,382 91,2666 92,199
98,37 101,30 102,40 104,668
105,99 115,62 128,29 129,86
131,70 139,69 152,71 155,2860
157,2784 158,169 163,68 164,80
165,295 166,76 181,46 183,9575
185,9999 186,714 187,49 274,175
275,36 276,151 277,39
##END= | 8 | 1.137893 | 473.848358 | 0.001191 | 107.049301 | 0.005305 | 1.431202 | 2001-29-8 | 1-(4-bromophenyl)-2-phenylethanone;1-(4-bromophenyl)-2-phenyl-ethanone;2001-29-8;ZINC00085619;ST5320147;Maybridge4_003239;AH-034/01393018;515531_ALDRICH;4-Bromodesoxybenzoin;Benzyl 4-bromophenyl ketone | 1-(4-bromophenyl)-2-phenylethanone | NIST_Full | 0train
|
||
InChI=1S/C9H13N/c1-2-9(1)5-10-3-6-7(4-10)8(6)9/h6-8H,1-5H2 | DEIZCIFFFUVBHZ-UHFFFAOYSA-N | [C][C][C][Ring1][Ring1][C][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2][Ring1][Ring2] | C1CC11CN2CC3C(C2)C13 | C1C2C3CN1CC1(CC1)C23 | C9H13N | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABADAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAggAAAAAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAACAAAAAAAQAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQ== | 10 | 23 | 13 | 26 | 5 | 0 | 135.100006 | 0.958 | 3.24 | 0.477927 | 1 | 0 | 0 | 1 | 6 | 0.130696 | 194.773804 | 0.000797 | 75.552376 | 0.002347 | 5.95086 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H3N3OS/c1-2-3-4(9-3)5-6-8-10-7-5/h1,3-4H | BRDPQHLAONGEEB-UHFFFAOYSA-N | [C][#C][C][O][C][Ring1][Ring1][C][=N][S][N][=N][Ring1][Branch1] | C#CC1OC1C1=NSN=N1 | C1OC1c1nnsn1 | C5H3N3OS | AAAAAAAAAAAAAAAAAAAIBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEADAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAgAAAAAAAAAAAEAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAQAAAAAAAIABAAAAAAAAAAAIQAAAgAAAAAAAAICAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgCAAAAAAAAAAAAAAAAAAA== | 10 | 13 | 11 | 14 | 2 | 1 | 153 | 0.0062 | 51.200001 | 0.420863 | 5 | 0 | 1 | 0.4 | 9 | 0.005342 | 264.920471 | 0.000717 | 139.451355 | 0.002851 | 5.43318 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H14N2O/c1-6(3-8)2-7(4-9-6)5-10-7/h9H,2-5,8H2,1H3 | QMLVYWZKAISFTI-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][N][C][C][Branch1][Branch1][C][O][Ring1][Ring1][C][N][Ring1][=Branch2] | CC1(CN)CC2(CO2)CN1 | C1CC2(CN1)CO2 | C7H14N2O | AAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAABAAAAAAAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAAEAAAAAAAAAgAAAAAAIAAAAAEgAAAAAAAQQAAAAAAAAIAAAAAAAAAQAAAAAABAAAAAAAAEAAAAAAAAAAIAAABAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 11 | 25 | 2 | 0 | 142.110001 | -0.5339 | 50.580002 | 0.483661 | 3 | 2 | 1 | 1 | 5 | 0.426959 | 155.685089 | 0.0008 | 140.271423 | 0.002773 | 5.125581 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H10N2O2/c1-2-4(9)6-8-5(7)3-10-6/h3-4,9H,2,7H2,1H3 | MJVGTBKHUKNHGG-UHFFFAOYSA-N | [C][C][C][Branch1][C][O][C][=N][C][Branch1][C][N][=C][O][Ring1][=Branch1] | CCC(O)C1=NC(N)=CO1 | c1cocn1 | C6H10N2O2 | AgAAAAAAAEAAAAEAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAQAAAAAAAAAAAAAAEAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAEABAAAAAAAAAAAAACAAAAAAAAAAAAAAEAQIAAAAAAAAAAAAAAAAAAAAAAgAAAAAAIAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAEAAAAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 1 | 142.070007 | 0.7002 | 72.279999 | 0.637109 | 4 | 2 | 2 | 0.5 | 8 | 0.004783 | 209.26767 | 0.000666 | 126.951118 | 0.002697 | 3.871572 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H5N3O/c6-5-7-3-4-8(5)1-2-9-4/h1-3H,(H2,6,7) | UHEFEUYEUYEXSW-UHFFFAOYSA-N | [N][=C][N][C][=C][O][C][=C][N][Ring1][Branch2][Ring1][Branch1] | N=C1NC=C2OC=CN12 | N=c1[nH]cc2occn12 | C5H5N3O | AAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAgAAAQAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAACABAAAAAEAAAAAAAAAAAAAAAAAAAAIAEAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAgAAAAAAAAAAgAAQAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAAAAAAgAAAAAAAAAAAAAAAAAAAAggAAAAAAAAAAAAAAAgAAAAAAAAAAAA== | 9 | 14 | 10 | 15 | 2 | 2 | 123.040001 | 0.33987 | 57.189999 | 0.521034 | 3 | 2 | 0 | 0 | 6 | 0.006844 | 366.336914 | 0.000711 | 141.078918 | 0.002466 | 4.483868 | imidazo[5,1-b][1,3]oxazol-5-amine;imidazo[5,1-b]oxazol-5-amine;5-imidazo[5,1-b]oxazolamine;imidazo[5,1-b]oxazol-5-ylamine | imidazo[5,1-b][1,3]oxazol-5-amine | GDB10_2.2M_Full | 0train
|
||||
InChI=1S/C6H11N3O/c7-4-9-2-5-1-6(5,3-10)8-9/h4-5,7-8,10H,1-3H2 | HJXUCCFHSKLURC-UHFFFAOYSA-N | [O][C][C][C][C][Ring1][Ring1][C][N][Branch1][Ring2][N][Ring1][=Branch1][C][=N] | OCC12CC1CN(N2)C=N | C1NNC2CC12 | C6H11N3O | AAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAwAAQAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAgAAAAAAAAAAAQAAAQAAAAAAAAAAAACAAAAAAAAAgABAAAAAAAAIAAAAAAAAAIAAAAAEAAAAAAAAAAAAAECAAAAAAAAAAAAAIAgAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAgAAAAAAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 141.089996 | -0.83533 | 59.349998 | 0.347106 | 3 | 3 | 2 | 0.833333 | 8 | 0.007407 | 168.37587 | 0.000676 | 135.637573 | 0.002804 | 5.638732 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H10N2O2/c7-8(4-9)5-2-1-3-6(5)10/h1-2,4-6,10H,3,7H2 | GMUBUNCZHARNCZ-UHFFFAOYSA-N | [N][N][Branch1][Ring1][C][=O][C][C][=C][C][C][Ring1][Branch1][O] | NN(C=O)C1C=CCC1O | C1=CCCC1 | C6H10N2O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAABAAAAAAAAABAgAAABAAAAAAAAAAAAAAAAAAIAABAAAAAIAAAACAAAAAkAAAAAAAAAAAAAQAAgAAAAAAAAACAAAAgAAAQAAAAAIAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAQAABAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAQAAAAAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 142.070007 | -0.9921 | 66.559998 | 0.170893 | 3 | 2 | 2 | 0.5 | 8 | 0.004989 | 157.826813 | 0.000621 | 122.972298 | 0.002662 | 4.757401 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H13N3O2/c1-3-9(16)15-10-7(2)13-6-8(10)11(14-17)12(15)4-5-12/h1,7,13,17H,4-6H2,2H3 | ZNDOZUFEEUWJPQ-UHFFFAOYSA-N | [C][C][N][C][C][=C][Ring1][Branch1][N][Branch1][#Branch1][C][=Branch1][C][=O][C][#C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][O][=N][O] | CC1NCC2=C1N(C(=O)C#C)C1(CC1)C2=NO | N=C1C2=C(CNC2)NC12CC2 | C12H13N3O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAgAAAAAAAAgAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAAAAAAgAAAAAAABAAABAAAAAAAIAAAAAAAAAAAAIBAAAAAAAAAAIAAAAAACECAAAAAAEAAAAAAAAgAAAAAEgAAAAAAAAQAACAAAAYAAAAAAAAAAAAAAAAAAABAACAAAAAAAIAAABAAAAAAAAAAAQAAAgAAAAAIAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAABAAAAAAAACAAAAAAIAAAAAAAAAAAACgQAAAAAAAIACAAAAAAAAAAA== | 17 | 30 | 19 | 32 | 3 | 0 | 231.100006 | 0.0704 | 64.93 | 0.352108 | 4 | 2 | 0 | 0.5 | 12 | 0.960847 | 508.334015 | 0.001092 | 245.60498 | 0.006451 | 5.181981 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H13N/c1-5-2-3-6-4-7(6)8-5/h5-8H,2-4H2,1H3 | LMSOLKQTARTYOU-UHFFFAOYSA-N | [C][C][C][C][C][C][C][Ring1][Ring1][N][Ring1][#Branch1] | CC1CCC2CC2N1 | C1CNC2CC2C1 | C7H13N | AAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAIAAAAAAAAAIACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAgAAgAAAAAAgAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAQACAAIAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAgA== | 8 | 21 | 9 | 22 | 2 | 0 | 111.099998 | 1.1468 | 12.03 | 0.494128 | 1 | 1 | 0 | 1 | 5 | 0.008344 | 100.559952 | 0.000638 | 77.418297 | 0.00204 | 3.915618 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H11NO/c1-2-8-3-6(8)7(1)4-9-5-7/h6H,1-5H2 | PSCOOYBUTMVMHU-UHFFFAOYSA-N | [C][C][N][Ring1][Ring1][C][C][C][Ring1][Branch1][C][O][C][Ring1][Ring2] | C1C2N1CCC21COC1 | C1CC2(COC2)C2CN12 | C7H11NO | AAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAIAAAAAAAAAAAAAAAAAEAAAAEAAAAAAAAQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQ== | 9 | 20 | 11 | 22 | 3 | 0 | 125.080002 | 0.0909 | 12.24 | 0.425304 | 2 | 0 | 0 | 1 | 6 | 0.012974 | 152.995148 | 0.000692 | 106.12104 | 0.002284 | 4.702794 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H11N3/c1-4-2-5(4)6-7(8)10-3-9-6/h3-5H,2,8H2,1H3,(H,9,10) | CADZNBJVEFOBDQ-UHFFFAOYSA-N | [C][C][C][C][Ring1][Ring1][C][=C][Branch1][C][N][N][=C][N][Ring1][=Branch1] | CC1CC1C1=C(N)N=CN1 | c1ncc(C2CC2)[nH]1 | C7H11N3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAhAAAAAAAAAAAEAAAAAEAAAAAAAAAgAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAABAAAAAAAAAAABAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAgAAAAAAAAAAAAAAAAAABAAAgAAAAA== | 10 | 21 | 11 | 22 | 2 | 1 | 137.100006 | 1.1153 | 54.700001 | 0.608922 | 2 | 2 | 1 | 0.571429 | 9 | 0.006378 | 240.754181 | 0.000739 | 119.48394 | 0.002848 | 3.919268 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H14O/c1-2-8-3-4-9(5-8)6-10-7-9/h2H,3-7H2,1H3 | GJRZHXQOWDYXSZ-UHFFFAOYSA-N | [C][C][=C][C][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][Branch2] | CC=C1CCC2(COC2)C1 | C=C1CCC2(COC2)C1 | C9H14O | AAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAAABAAAAAAAAAAAAAAAEAAAAQAAAAAAAEAAEAAAAABAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAQAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAQCAAAAQAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 11 | 25 | 2 | 0 | 138.100006 | 2.1332 | 9.23 | 0.46585 | 1 | 0 | 0 | 0.777778 | 7 | 0.012306 | 165.567078 | 0.000696 | 66.339851 | 0.002659 | 4.091604 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H11N3/c8-5-4-10-3-1-2-6(10)7(5)9/h1-3,5,7H,4,8-9H2 | CHGYGQZBUDMMSU-UHFFFAOYSA-N | [N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][Branch2][N] | NC1CN2C=CC=C2C1N | c1cc2n(c1)CCC2 | C7H11N3 | AAAAAAAIAAAAAACAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAQAAAAECAAAAAAAAAAEAAAAgAAAAAAAAAAAEgAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 1 | 137.100006 | -0.1712 | 56.970001 | 0.521246 | 3 | 2 | 0 | 0.428571 | 7 | 0.009605 | 240.754181 | 0.000687 | 140.428299 | 0.002757 | 4.133338 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H9N3O/c7-5-6(8-3-10-5)9-4-1-2-4/h3-4,9H,1-2,7H2 | VUMDURWBIACPSC-UHFFFAOYSA-N | [N][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][=C][O][Ring1][=Branch2] | NC1=C(NC2CC2)N=CO1 | c1nc(NC2CC2)co1 | C6H9N3O | AAoAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAACAAEAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAQAEAAAAAAAAAAAAAIAAAQAIAAAAAAAAAAIAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAIAAAAAAADAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 11 | 20 | 2 | 1 | 139.070007 | 0.8311 | 64.080002 | 0.636585 | 4 | 2 | 2 | 0.5 | 10 | 0.004686 | 228.651733 | 0.000671 | 133.068909 | 0.002629 | 3.107156 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H12O2/c1-2-10-7-3-4-8(9)5-6(7)8/h3-4,6-7,9H,2,5H2,1H3 | DZOPRLSJLZCMIR-UHFFFAOYSA-N | [C][C][O][C][C][=C][C][Branch1][C][O][C][C][Ring1][#Branch1][Ring1][Ring2] | CCOC1C=CC2(O)CC12 | C1=CC2CC2C1 | C8H12O2 | AAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAEAABAAAAAAAAAAAAAAAAAAAAAoAAAAAAAAAAAAAAAAAAAAAAAAAAgACAAAAAAAAAAAAAAAAIAIAAgAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgEAAAAEgAACAAAAAAAAAAABAAAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 11 | 23 | 2 | 0 | 140.080002 | 0.7123 | 29.459999 | 0.572347 | 2 | 1 | 2 | 0.75 | 6 | 0.011002 | 176.096405 | 0.000668 | 118.114288 | 0.002794 | 4.721033 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H14O/c1-7(2)9(4)5-8(3)6-10/h10H,1,3-6H2,2H3 | HPJJDBZTRNUSSM-UHFFFAOYSA-N | [C][C][=Branch1][C][=C][C][=Branch1][C][=C][C][C][=Branch1][C][=C][C][O] | CC(=C)C(=C)CC(=C)CO | C9H14O | AAAAAAAAAAAAAAEAAAAAAAAAAAAAIAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEIAAAAAAgAAAAAAAAAAAAAAAQAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAQAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 9 | 23 | 0 | 0 | 138.100006 | 2.0573 | 20.23 | 0.465409 | 1 | 1 | 4 | 0.333333 | 5 | 0.632747 | 165.567078 | 0.000809 | 66.169922 | 0.002572 | 3.767044 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C8H14N2/c1-7(2)5-8(3)10-6-9-4/h5-6H,3H2,1-2,4H3,(H,9,10) | QLNOEKKXIPWUNC-UHFFFAOYSA-N | [C][N][=C][N][C][=Branch1][C][=C][C][=C][Branch1][C][C][C] | CN=CNC(=C)C=C(C)C | C8H14N2 | AAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACBAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAIAAgAAAAAAEAAAAAEIAAAAAAgAAAAAAAAABAAAAAQAAAAAAAAAAAAAAAIIAAAAAAAAAAAAAAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAQAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 9 | 23 | 0 | 0 | 138.119995 | 1.714 | 24.389999 | 0.358183 | 1 | 1 | 3 | 0.375 | 7 | 0.005002 | 162.096405 | 0.000706 | 91.425049 | 0.002579 | 4.067473 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H9NO2/c1-5-6(8-5)3-4-7(9)10-2/h5-6,8H,1-2H3 | GOXUFEMVGGTBMU-UHFFFAOYSA-N | [C][O][C][=Branch1][C][=O][C][#C][C][N][C][Ring1][Ring1][C] | COC(=O)C#CC1NC1C | C1CN1 | C7H9NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABACAAAAAAAAAAAAAAAAAAIAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAQAUAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAgAAAABAAAAAAAAAIAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 10 | 19 | 1 | 0 | 139.059998 | -0.4769 | 48.240002 | 0.213344 | 3 | 1 | 0 | 0.571429 | 8 | 0.005009 | 201.386978 | 0.000679 | 123.817039 | 0.002723 | 4.405807 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H9NSe/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3 | HZGFZMGOLYMNGC-UHFFFAOYSA-N | [C][C][=C][C][=C][Se][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] | Cc1ccc2[se]c(C)nc2c1 | c1ccc2[se]cnc2c1 | C9H9NSe | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAgAAgAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAgACAAACAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAIAAAAAAAAAAAAAAACAAAAAEAABAAAAAAAAAAACAAAAAgAAAAgAAAAAAAAAAIAAAEAAAIAAAAAAAAA== | 11 | 20 | 12 | 21 | 2 | 2 | 210.990005 | 1.90864 | 12.89 | 0.605051 | 1 | 0 | 0 | 0.222222 | 8 | 0.428631 | 389.362091 | 0.000893 | 129.817032 | 0.003447 | 3.340224 | 2,5-dimethyl-1,3-benzoselenazole;Benzoselenazole, 2,5-dimethyl-;2,5-Dimethylbenzselenazole | 2,5-dimethyl-1,3-benzoselenazole | NIST_Full | 0train
|
||||
InChI=1S/C9H14O/c1-9(7-10-9)6-2-3-8-4-5-8/h2-3,8H,4-7H2,1H3 | LFDTYQURLXGRHM-UHFFFAOYSA-N | [C][C][Branch1][=Branch2][C][C][=C][C][C][C][Ring1][Ring1][C][O][Ring1][=Branch2] | CC1(CC=CC2CC2)CO1 | C(=CC1CC1)CC1CO1 | C9H14O | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAoAAAAAUgAAAAAAAAAAAAAAAAAAEAAAAIAAEQAAAAAABAAAAAAEIAAAABAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 11 | 25 | 2 | 0 | 138.100006 | 2.1316 | 12.53 | 0.429682 | 1 | 0 | 3 | 0.777778 | 6 | 0.011964 | 152.111206 | 0.000693 | 85.849625 | 0.002648 | 3.769008 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H10N2O/c1-5-3-7(4-8)6(2)9-10-5/h5,7H,3H2,1-2H3 | QGHFKHDKYCJQGH-UHFFFAOYSA-N | [C][C][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][=N][O][Ring1][=Branch2] | CC1CC(C#N)C(C)=NO1 | C1=NOCCC1 | C7H10N2O | AAAACAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAQAAAAAAAAkAAAEABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAEEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAEBABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgEAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 138.080002 | 1.31088 | 45.380001 | 0.506261 | 3 | 0 | 0 | 0.714286 | 7 | 0.005828 | 192.27301 | 0.000666 | 135.029556 | 0.002706 | 4.529848 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H9NO/c10-7-8(5-6-9-7)3-1-2-4-8/h1-2,5-6H,3-4H2,(H,9,10) | DBMFTITWZLRPHN-UHFFFAOYSA-N | [O][=C][N][C][=C][C][Ring1][Branch1][C][C][=C][C][Ring1][Branch1] | O=C1NC=CC11CC=CC1 | O=C1NC=CC12CC=CC2 | C8H9NO | AAAAAAAAACAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAACAAAAAAAAAAAIAAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAEAAAAAACAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAQAAABAAgAAAAIAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 11 | 20 | 2 | 0 | 135.070007 | 0.9663 | 29.1 | 0.492467 | 1 | 1 | 0 | 0.375 | 7 | 0.010764 | 229.642151 | 0.000774 | 99.477188 | 0.002328 | 4.659766 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H12O3/c1-2-8-4-7(6-10-7)5-9-3-1/h1-6H2 | DXEBOOSXSYXANQ-UHFFFAOYSA-N | [C][O][C][Ring1][Ring1][C][O][C][C][C][O][C][Ring1][Branch2] | C1OC11COCCCOC1 | C1COCC2(COC1)CO2 | C7H12O3 | AAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAIQAAAAEAAACAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAA== | 10 | 22 | 11 | 23 | 2 | 0 | 144.080002 | 0.1923 | 30.99 | 0.454708 | 3 | 0 | 0 | 1 | 5 | 0.017204 | 110.01963 | 0.000685 | 91.679703 | 0.002259 | 3.537864 | 1,5,9-trioxaspiro[2.7]decane | 1,5,9-trioxaspiro[2.7]decane | GDB10_2.2M_Full | 0train
|
||||
InChI=1S/C13H23NO/c1-9-5-12(2)8-13(9,3)14(4)6-10-7-15-11(10)12/h9-11H,5-8H2,1-4H3 | ANFBXFVXTUKGMD-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][C][C][C][Ring1][=Branch1][Branch1][C][C][N][Branch1][C][C][C][C][C][O][C][Ring1][N][Ring1][Ring2] | CC1CC2(C)CC1(C)N(C)CC1COC21 | C1CC2CC1NCC1COC12 | C13H23NO | AAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAEAAABACAAAAAAABAAAAAAIAAAAAAAAAAAEAgAAAAAAAAAAIAAAAAAAAAAQAIAAAAAABAAAAAAAAAECAAAAQAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAABAAAACAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAABAAAACAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACACAAAAAAAAAAAAAAAAAQAAA== | 15 | 38 | 17 | 40 | 3 | 0 | 209.179993 | 2.1417 | 12.47 | 0.605868 | 2 | 0 | 0 | 1 | 9 | 1.873243 | 292.260529 | 0.001046 | 174.800751 | 0.005731 | 5.752151 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H7NO3S/c7-3-5-1-4(2-6-5)10(5,8)9/h3-4,6H,1-2H2 | NQRHUJUOPGGBBJ-UHFFFAOYSA-N | [O][=C][C][C][C][Branch1][Branch1][C][N][Ring1][Branch1][S][Ring1][=Branch1][=Branch1][C][=O][=O] | O=CC12CC(CN1)S2(=O)=O | O=S1(=O)C2CNC1C2 | C5H7NO3S | EAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAGAAAACAAAAAAAAAAAAAAAAAAAAAAAAABAAAgABAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAIAAAAEAAAAAAAAAAAAAQAAgAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 11 | 18 | 3 | 0 | 161.009995 | -1.3281 | 63.240002 | 0.483989 | 4 | 1 | 1 | 0.8 | 7 | 0.012186 | 279.268188 | 0.000716 | 176.006516 | 0.002642 | 6.030477 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H10O2/c8-4-3-6-1-2-7(9)5-6/h4,6H,1-3,5H2 | YDCUQMSVRRIWKL-UHFFFAOYSA-N | [O][=C][C][C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1] | O=CCC1CCC(=O)C1 | O=C1CCCC1 | C7H10O2 | AAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAYIAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAhAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAQAAAAAAAAAAAQAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAEAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAACAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 19 | 9 | 19 | 1 | 0 | 126.07 | 0.9446 | 34.139999 | 0.51594 | 2 | 0 | 2 | 0.714286 | 5 | 0.008042 | 128.877838 | 0.00064 | 83.849625 | 0.002478 | 3.356594 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H11NO/c1-5-2-8(3-5)6(1)7-4-9-7/h5-7H,1-4H2 | PPVZOPFTQLPCQX-UHFFFAOYSA-N | [C][O][C][Ring1][Ring1][C][C][C][C][N][Ring1][Branch1][C][Ring1][Ring2] | C1OC1C1CC2CN1C2 | C1OC1C1CC2CN1C2 | C7H11NO | AAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAIAAAAAAAAAAQAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAgAAAAAIAAAAAAAAAAAAAAAAAAAAIAAAAQAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAA== | 9 | 20 | 11 | 22 | 4 | 0 | 125.080002 | 0.0893 | 15.77 | 0.461496 | 2 | 0 | 1 | 1 | 7 | 0.011805 | 137.851578 | 0.000667 | 110.156891 | 0.002291 | 4.476577 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H6O/c1-2-3-4-5-6/h2,5-6H,1H3 | BOMBUSSJDZIYLO-UHFFFAOYSA-N | [C][C][=C][=C][=C][O] | CC=C=C=CO | C5H6O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAABABAAAAAAAAIAAAAAAAAAIAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAA== | 6 | 12 | 5 | 11 | 0 | 0 | 82.040001 | 1.3882 | 20.23 | 0.345564 | 1 | 1 | 0 | 0.2 | 4 | 0.003599 | 87.10685 | 0.000582 | 44.679699 | 0.00137 | 5.25325 | RAD-6 | 0train
|
|||||||
InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 | UOCLXMDMGBRAIB-UHFFFAOYSA-N | [C][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | CC(Cl)(Cl)Cl | C2H3Cl3 | AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 5 | 8 | 4 | 7 | 0 | 0 | 131.929993 | 2.3765 | 0 | 0.445171 | 0 | 0 | 0 | 1 | ##TITLE=Ethane, 1,1,1-trichloro-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=NIST Mass Spectrometry Data Center, 1998.
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=71-55-6
##$NIST MASS SPEC NO=290899
##MOLFORM=C2 H3 Cl3
##MW=132
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=12
##LASTX=123
##FIRSTY=10
##MAXX=123
##MINX=12
##MAXY=9999
##MINY=10
##NPOINTS=45
##PEAK TABLE=(XY..XY)
12,10 13,10 14,10 15,30
24,50 25,270 26,880 27,590
35,620 36,130 37,210 38,40
47,340 48,60 49,140 50,20
51,10 59,130 60,960 61,4800
62,670 63,1640 64,120 70,40
72,30 82,270 83,20 84,180
85,10 86,30 94,30 95,220
96,250 97,9999 98,420 99,7179
100,200 101,1340 102,30 117,1720
119,1650 120,20 121,540 122,10
123,60
##END= | 3 | 0.267868 | 20.364529 | 0.000645 | 26.422064 | 0.001009 | 2.702925 | 74552-83-3;71-55-6 | 1,1,1-Trichloroethane;74552-83-3;71-55-6;1,1,1-trichlorethane;CHEBI:36015;91099_FLUKA;1,1,1-Trichloroethane, technical grade;1,1,1-TCE;1,1,1-Trichloraethan [German];1,1,1-Trichloroethane [UN2831] [Poison];1,1,1-Tricloroetano [Italian];4-01-00-00138 (Beilstein Handbook Reference);AI3-02061;BRN 1731614;Baltana;CCRIS 1290;CF 2;Caswell No. 875;Chlorothene SM;Cleanite;Dowclene LS;EINECS 200-756-3;EPA Pesticide Chemical Code 081201;Ethana NU;F 140a;Genklene LB;HCC 140a;HSDB 157;ICI-CF 2;Methyl chloroform;NSC 9367;RCRA waste no. U226;RCRA waste number U226;Tafclean;Tcea;Three One A;Three One S;Trichloro-1,1,1-ethane [French];Trichloroethane, 1,1,1-;Trichloromethylmethane;UN 2831;UN2831;alpha-T;alpha-Trichloroethane;235571_ALDRICH;.alpha.-T;.alpha.-Trichloroethane;1,1,1 Trichloroethane;1,1,1-Trichloorethaan;1,1,1-Trichloraethan;1,1,1-Trichloroethane;1,1,1-Tricloroetano;Aerothene TT;Chloroethene NU;Chloroform, methyl-;Chlorotene;Chlorothane NU;Chlorothene;Chlorothene NU;Chlorothene VG;Chlorothene, inhibited;Chlorten;Ethane, 1,1,1-trichloro-;Inhibisol;Methylchloroform;Methyltrichloromethane;NCI-C04626;NSC9367;Solvent 111;Trichloro-1,1,1-ethane;Trichloroethane;WLN: GXGG1;298999_ALDRICH;InChI=1/C2H3Cl3/c1-2(3,4)5/h1H;02669_FLUKA;NCGC00091158-01;NCGC00091158-02;48510U_SUPELCO;402877_SIAL;c0892 | 1,1,1-Trichloroethane | NIST_Full | 0train
|
|||
InChI=1S/C7H12N2O/c8-4-7(2-1-3-10)5-9-6-7/h9-10H,1-3,5-6H2 | CKPWYTJOTGTMBM-UHFFFAOYSA-N | [O][C][C][C][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][C][#N] | OCCCC1(CNC1)C#N | C1CNC1 | C7H12N2O | AAAAAAAAAAAAAQEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAIAAAAACAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABACIAAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAQABAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAQQAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 140.089996 | -0.12792 | 56.049999 | 0.573929 | 3 | 2 | 3 | 0.857143 | 6 | 0.006243 | 146.175323 | 0.000636 | 79.627563 | 0.002515 | 3.3743 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 | HNXNKTMIVROLTK-UHFFFAOYSA-N | [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | CCCCCCCCCC(=O)N(C)C | C12H25NO | AAAAAQAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAIAAAABAAAAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAIAAAAgAAAAAAAAAAEAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAACAAAAAAAAAAAAAAAA== | 14 | 39 | 13 | 38 | 0 | 0 | 199.190002 | 3.2153 | 20.309999 | 0.549622 | 1 | 0 | 8 | 0.916667 | ##TITLE=N,N-Dimethyldecanamide
##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=14433-76-2
##$NIST MASS SPEC NO=133455
##MOLFORM=C12 H25 N O
##MW=199
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=4
##LASTX=200
##FIRSTY=18
##MAXX=200
##MINX=4
##MAXY=9999
##MINY=8
##NPOINTS=69
##PEAK TABLE=(XY..XY)
4,18 15,228 18,204 27,651
28,360 29,1059 30,168 31,22
39,417 41,1718 42,880 43,1624
44,1656 45,4481 46,976 47,28
51,27 52,16 53,136 54,16
55,1033 56,305 57,533 58,292
59,58 65,25 67,113 68,78
69,244 70,113 71,25 72,3464
73,161 74,35 77,18 79,33
80,10 81,89 82,28 83,101
84,93 85,142 86,10 87,9999
88,442 89,29 95,65 96,8
97,43 98,99 99,8 100,2061
101,386 102,23 112,25 114,398
115,54 128,129 129,44 142,223
143,41 155,32 156,162 157,27
170,72 184,22 198,41 199,239
200,72
##END= | 8 | 0.257209 | 143.257156 | 0.000942 | 112.797485 | 0.004564 | 1.740239 | 14433-76-2 | N,N-Dimethyldecanamide;N,N-Dimethylcapramide;14433-76-2;N,N-Dimethylcapylamide;N,N-Dimethyldecan-1-amide;N,N-Dimethyldecanamide;N,N-Dimethyldecanoamide;NSC 131411;NSC131411;WLN: 9VN1&1;FR-0759;NN-Dimethyldecanamide;SBB008016;AI3-34960;BRN 1906042;DECANAMIDE, N,N-DIMETHYL-;EINECS 238-405-1;N,N-Dimethylcapramide | N,N-Dimethyldecanamide | NIST_Full | 0train
|
|||
InChI=1S/C12H17N3OS/c1-12(10-6-14-8-17-11(10)16)4-9-5-13-2-3-15(9)7-12/h6,8-9,13H,2-5,7H2,1H3 | WZZQIAKBKZYJND-UHFFFAOYSA-N | [C][C][Branch1][=N][C][C][C][N][C][C][N][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][N][=C][S][C][Ring1][=Branch1][=O] | CC1(CC2CNCCN2C1)C1=CN=CSC1=O | O=c1scncc1C1CC2CNCCN2C1 | C12H17N3OS | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAQCBAAAAAAAAAAEAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAABAAAAAAABgAAqAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAECAAAgAAEAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAQAAAAAAAAAABAABABAAAAAAAAAAABAAAAAAAAIAAAAAAAABAAAAAACAAAAAgAAAAAAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAQAAAAgAAAESAAAAAAAAAABAAAAAAEAAQAA== | 17 | 34 | 19 | 36 | 3 | 1 | 251.110001 | 0.4385 | 45.23 | 0.786445 | 5 | 1 | 1 | 0.666667 | 13 | 0.801497 | 458.818573 | 0.001133 | 237.443451 | 0.007206 | 4.170024 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H9N3O2/c1-7(2)5-4(9)3-6-8(5)10/h3,9-10H,1-2H3 | GEHFEQKHDZKTPB-UHFFFAOYSA-N | [C][N][Branch1][C][C][C][=C][Branch1][C][O][C][=N][N][Ring1][=Branch1][O] | CN(C)C1=C(O)C=NN1O | c1cn[nH]c1 | C5H9N3O2 | AAAAAAAIAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAACAAAAAAAAAAAAAAAAgAAAABgAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAACEAAAAAAAAAAAAAAAQAAAAAAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAgAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 10 | 19 | 1 | 1 | 143.070007 | -0.108 | 61.52 | 0.538402 | 5 | 2 | 1 | 0.4 | 9 | 0.004539 | 211.296982 | 0.000647 | 140.756989 | 0.002614 | 3.571249 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H5ClN2O4/c10-5-1-4-6(12-9(5)14)2-7(15-3-13)16-8(4)11/h1-3,11H,(H,12,14) | SXAYDMCAFOAHNF-UHFFFAOYSA-N | [Cl][C][=C][C][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=C][Branch1][Ring2][O][C][=O][O][C][Ring1][N][=N] | ClC1=CC2=C(NC1=O)C=C(OC=O)OC2=N | N=c1occc2[nH]c(=O)ccc12 | C9H5ClN2O4 | AAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAQAAAAAAAAKAAAAABAAAACAAQAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAIAAAAAAACAAAAABAEAAADAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAgAAIgAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAASAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAACABAACAgAAAAAAAACAAAAAAAAAAAAAAAAQAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 16 | 21 | 17 | 22 | 2 | 2 | 239.990005 | 0.78917 | 96.150002 | 0.758688 | 5 | 2 | 2 | 0 | 12 | 0.027784 | 622.670471 | 0.001045 | 236.067688 | 0.006374 | 3.537048 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H9N3/c1-4-2-6(8)5-3-9-10-7(4)5/h2-3,7,10H,8H2,1H3 | HBJQJXJXDDMTSB-UHFFFAOYSA-N | [C][C][=C][C][Branch1][C][N][=C][C][=N][N][C][Ring1][=Branch2][Ring1][Branch1] | CC1=CC(N)=C2C=NNC12 | C1=CC2NN=CC2=C1 | C7H9N3 | AAAAAAAAAAAAABAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAACAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAABAgAAAAAEAAQAAAAEAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAAkAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAEAAAAAAA== | 10 | 19 | 11 | 20 | 2 | 0 | 135.080002 | 0.1167 | 50.41 | 0.495247 | 3 | 2 | 0 | 0.285714 | 8 | 0.011053 | 260.02478 | 0.000713 | 126.578682 | 0.002805 | 4.872898 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H16N2O4/c1-5-11(15)6(2)17-10(13)7(4-12)3-8(16-5)9(11)14/h5-9,13-15H,3H2,1-2H3 | AALUZBLSXHXTNC-UHFFFAOYSA-N | [C][C][O][C][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=N][O][C][Branch1][C][C][C][Ring1][=N][Branch1][C][O][C][Ring1][=N][O] | CC1OC2CC(C#N)C(=N)OC(C)C1(O)C2O | N=C1CCC2CC(CO1)CO2 | C11H16N2O4 | AAAACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECQAAAAAAAAAAAAABAAAAAAAAAAgAAAAAAAAAAECAAQAAAAEABAAAAAAAAAAAQAAAAABABIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAgEgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAIAAAAQACAAAAAAAAAAADABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAQAAAAAgAAAAAAAAAAAAAAAAAIBA== | 17 | 33 | 18 | 34 | 2 | 0 | 240.110001 | -0.20845 | 106.559998 | 0.542923 | 6 | 3 | 0 | 0.818182 | 9 | 1.016918 | 380.157959 | 0.001075 | 244.271179 | 0.006652 | 6.22646 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H13NO2/c1-4-6(7(9)10)5(2)8(4)3/h4-6H,1-3H3,(H,9,10) | WFEDCDOHUTVFEW-UHFFFAOYSA-N | [C][C][C][Branch1][=Branch2][C][Branch1][C][C][N][Ring1][Branch1][C][C][Branch1][C][O][=O] | CC1C(C(C)N1C)C(O)=O | C1CNC1 | C7H13NO2 | AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAACAAAAAAAAAAIAAAAAAAIAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAgAAAAAAAAAQAAAAAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 143.089996 | 0.4096 | 40.540001 | 0.577625 | 2 | 1 | 1 | 0.857143 | 7 | 0.00678 | 147.685089 | 0.000752 | 78.64711 | 0.002303 | 3.805466 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H23N3O3/c1-6-10(16)7(8(15)4-17-6)2-11(13)5-14-3-9(11)12/h6-10,14-16H,2-5,12-13H2,1H3 | MUVFLJBBGMWKRK-UHFFFAOYSA-N | [C][C][O][C][C][Branch1][C][O][C][Branch1][=N][C][C][Branch1][C][N][C][N][C][C][Ring1][=Branch1][N][C][Ring1][#C][O] | CC1OCC(O)C(CC2(N)CNCC2N)C1O | C1CC(CC2CCOCC2)CN1 | C11H23N3O3 | AAAAAAAAQBAAAAEAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAABAFAAABAAAIAAAAIQAAAAAAAIAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAgIAAAAAAAAAAAAAAIAAAAAADAAAAAABAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAACAZAAAAAAAAAAAAAAACCAA== | 17 | 40 | 18 | 41 | 2 | 0 | 245.169998 | -2.2388 | 113.760002 | 0.37583 | 6 | 5 | 2 | 1 | 9 | 0.983971 | 278.687256 | 0.001087 | 220.049118 | 0.006651 | 5.203919 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H20N2O4/c1-6-11(12-7(2)17-6)5-13(3)4-8(14)9(15)10(11)16/h6,8-10,14-16H,4-5H2,1-3H3 | UXFAFPLFTIBNKJ-UHFFFAOYSA-N | [C][C][O][C][Branch1][C][C][=N][C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O] | CC1OC(C)=NC11CN(C)CC(O)C(O)C1O | C1=NC2(CCCCNC2)CO1 | C11H20N2O4 | AAAAAAAAAAAAAAAAAAAgAAAAAAQAAAAAAIAgAAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhAAAAAAAAAEAAAAAAAAEgEAIQAAAAAAAAIAAAAAAAAIAAAAAAAAAAECAAAAAAAAAAAIAAAgAAAAAEgAAAAAAAAAAAAACAAAAAAAAAAAAAACAAAIABAAAACAAAAAAAAAAABAAAAAAAQAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAABAAAAAAAAAAAAAIAAAAAAA== | 17 | 37 | 18 | 38 | 2 | 0 | 244.139999 | -1.4096 | 85.519997 | 0.487328 | 6 | 3 | 0 | 0.909091 | 10 | 0.829744 | 335.433105 | 0.00106 | 254.957626 | 0.006556 | 5.31057 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H14N2O3S/c1-5(2)10-13-7-9(17-10)8(16-11(7)15)6(3)12-4-14/h4-6,8H,1-3H3,(H,12,14) | NTHOWHGWBIYTLD-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][=Branch1][O][C][Ring1][=Branch1][=O][C][Branch1][C][C][N][C][=O] | CC(C)C1=NC2=C(S1)C(OC2=O)C(C)NC=O | O=C1OCc2scnc21 | C11H14N2O3S | QgAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAQAAAIAAAABAgAAAAAAAAEAAAAAAAAAAAAIAAAQAEAAAAAAAAAAAAAAABAAAAAAAAABAEACABAAAAAAAAAQAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAgAAAAAAgAAAEkAAAAAAAAAAQAAAAQAAAAAAAAAAAAAAgAAAAAAAAAAAAAAABAAAAAAAABAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAIAABAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAABAAAAAAAAAAQAAAAA== | 17 | 31 | 18 | 32 | 2 | 1 | 254.070007 | 1.6125 | 68.290001 | 0.654459 | 5 | 1 | 4 | 0.545455 | 13 | 0.033405 | 467.281647 | 0.001155 | 239.29422 | 0.006729 | 4.301552 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H12N2O/c1-4-7(8-10)6-9(3)5-2/h1,10H,5-6H2,2-3H3 | JEAQOGOHPUXDAD-UHFFFAOYSA-N | [C][C][N][Branch1][C][C][C][C][=Branch1][Ring1][=N][O][C][#C] | CCN(C)CC(=NO)C#C | C7H12N2O | AAAAAAAAAAAAAAEIAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAQAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAACAAAACAAQAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAgAAEAAAAAAABAAAAAAAABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 140.089996 | 0.4015 | 35.830002 | 0.26645 | 3 | 1 | 3 | 0.571429 | 8 | 0.004298 | 157.479263 | 0.000629 | 117.637573 | 0.002583 | 3.798869 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H10O3/c1-3-2-10-7-4(3)5(8)6(7)9/h2,4-9H,1H3 | MJXIGADHWHATKD-UHFFFAOYSA-N | [C][C][=C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][Ring1][=Branch1] | CC1=COC2C(O)C(O)C12 | C1=CC2CCC2O1 | C7H10O3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAIAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAEAIAAAAAAAAAAAIAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAgAIAAAAEAAAACgACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAgAAAAAAA== | 10 | 20 | 11 | 21 | 2 | 0 | 142.059998 | -0.3594 | 49.689999 | 0.485338 | 3 | 2 | 0 | 0.714286 | 7 | 0.011199 | 187.290237 | 0.000685 | 124.718803 | 0.00278 | 4.665843 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H11N3/c8-6-9-5-4-2-1-3-7(4,5)10-6/h4-5H,1-3H2,(H3,8,9,10) | JOMVBOFWQRGQMH-UHFFFAOYSA-N | [N][=C][N][C][C][C][C][C][C][Ring1][=Branch1][Ring1][Branch1][N][Ring1][=Branch2] | N=C1NC2C3CCCC23N1 | N=C1NC2C3CCCC32N1 | C7H11N3 | AAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAACAAAAAAAAAICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAgQAAAAEAAAAAIAAAQACAAAAAQAAAAAAAABAAAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAAAEAAAgAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAA== | 10 | 21 | 12 | 23 | 3 | 0 | 137.100006 | 0.03507 | 47.91 | 0.441073 | 1 | 3 | 0 | 0.857143 | 7 | 0.530328 | 212.896759 | 0.000958 | 131.483948 | 0.003335 | 5.660596 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H11N3O/c1-6(3-8-6)4-2-9(4)5(7)10/h4,8H,2-3H2,1H3,(H2,7,10) | SIFBCLBOUYWEGF-UHFFFAOYSA-N | [C][C][Branch1][Branch1][C][N][Ring1][Ring1][C][C][N][Ring1][Ring1][C][Branch1][C][N][=O] | CC1(CN1)C1CN1C(N)=O | C1NC1C1CN1 | C6H11N3O | AAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAAAAAAQACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAICAAAAAAAAIAAAAAAAACAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAgAAAAAABAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAEAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 141.089996 | -0.8888 | 68.040001 | 0.465087 | 2 | 2 | 1 | 0.833333 | 6 | 0.011643 | 187.431946 | 0.000729 | 156.052612 | 0.002824 | 4.401483 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H9N3O/c1-2-6-3-7-8-5-10-9-4-6/h2,4-7H,1,3H2 | JPOTUCIUMKGYPP-UHFFFAOYSA-N | [C][=C][C][C][N][N][=C][O][N][=C][Ring1][Branch2] | C=CC1CNN=CON=C1 | C1=NNCCC=NO1 | C6H9N3O | AAAAAAAAAACAAAAAAAAAAAAAAgAAAAAAAAAgAAAAAAAAAAACAAAAAAAAAABAAAAEAAAAAAAAAAAAAGAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAQEAAABAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAgAAAAAAAAgAAAQAAAAAAAAAAAAAAAAAAASAAAEAAAAAAAAQAAAAAAAAAAAgAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 10 | 19 | 1 | 0 | 139.070007 | 0.3375 | 45.98 | 0.532209 | 4 | 1 | 1 | 0.333333 | 9 | 0.004068 | 164.37587 | 0.000653 | 142.640823 | 0.002852 | 5.671337 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H11NO/c1-3-7(9)8-4-6(2)5-10-8/h1,4,7-8H,5,9H2,2H3 | BVNOSHVRCYKZSH-UHFFFAOYSA-N | [C][C][=C][C][Branch1][Branch1][O][C][Ring1][Branch1][C][Branch1][C][N][C][#C] | CC1=CC(OC1)C(N)C#C | C1=CCOC1 | C8H11NO | AgAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAgAAAAEABAAAAAAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAABAASEAAAAAAAEAAAAAAAAgAAAgAAgAAAAAAAAAAAAgAAAAIAAAAAEAAAAAEAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 137.080002 | 0.292 | 35.25 | 0.416267 | 2 | 1 | 1 | 0.5 | 7 | 0.005325 | 189.9245 | 0.000616 | 106.758141 | 0.002663 | 4.999155 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H18N4O2/c1-4-15-10(16)8-5-9(17-3)13-7(2)6-12-11(15)14-8/h7-8H,4-6H2,1-3H3,(H,12,14) | PRIYDBNOICZCHC-UHFFFAOYSA-N | [C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][O][C][=N][C][Branch1][C][C][C][N][=C][Ring1][=C][N][Ring1][N] | CCN1C(=O)C2CC(OC)=NC(C)CN=C1N2 | O=C1NC2=NCCN=CCC1N2 | C11H18N4O2 | IAQAAAQAAAAAAAEAAAQAAAAAAAIAAAAAAAAAAIAAAAAAAAAAQCAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAgAAIAAEAAAAAAIBAAAAAAAAAABIAAAACAAAgAAAAAAAAAAAAAAAAAAAAAAwAAAAACAAAAAECAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAEAAAAABABAAAAAAAAAAAAAAAAAAAAAgACAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgBAAAAAAAAAAAAAAAAAAAAAgAAIAAAAAAAAAA== | 17 | 35 | 18 | 36 | 2 | 0 | 238.139999 | -0.0002 | 66.290001 | 0.698961 | 5 | 1 | 1 | 0.727273 | 11 | 0.13485 | 377.667725 | 0.001142 | 266.513519 | 0.006827 | 5.70923 | GDB17_50M_Random_Sample_100k | 0train
|
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