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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C7H8O3/c1-2-9-7-5-8-3-4-10-6(1)7/h1-2,5-6H,3-4H2 | MADBIPXYAGWBJI-UHFFFAOYSA-N | [C][C][O][C][C][=C][O][C][Ring1][Branch1][=C][O][Ring1][#Branch2] | C1COC2C=COC2=CO1 | C1=CC2OCCOC=C2O1 | C7H8O3 | AAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAACABAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAABEAAAAAAAAAAAAgAIAAAAAAACAAAAAAAAAAAAAAAAAAIAAAAgAAAAAQAAAAAAAQAAAAAAAAAABABAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 18 | 11 | 19 | 2 | 0 | 140.050003 | 0.7871 | 27.690001 | 0.497464 | 3 | 0 | 0 | 0.428571 | 5 | 0.353526 | 183.290237 | 0.00083 | 148.378952 | 0.00282 | 4.68496 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H10O2/c1-5(3-7)6(2)4-8/h4,6-7H,1,3H2,2H3 | HVMANSMROBXIJJ-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][=O][C][=Branch1][C][=C][C][O] | CC(C=O)C(=C)CO | C6H10O2 | AgAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAABAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAEAAAAAAAgAAAAQAAAAAABAIAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 8 | 18 | 7 | 17 | 0 | 0 | 114.07 | 0.3699 | 37.299999 | 0.424871 | 2 | 1 | 3 | 0.5 | 6 | 0.003942 | 96.70166 | 0.000602 | 66.434586 | 0.001848 | 4.012478 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C5H5N3OS/c9-8-3-6-1-4-5(8)2-10-7-4/h2-3,9H,1H2 | IMCVWNIABSVRSL-UHFFFAOYSA-N | [O][N][C][=N][C][C][=N][S][C][=C][Ring1][=Branch2][Ring1][Branch1] | ON1C=NCC2=NSC=C12 | C1=NCc2nscc2N1 | C5H5N3OS | AAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAIEAIAAAAAAAAAAAQAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAACAAAAAAAAAQAAAAAAAAAAIAAAAAAIAAAAAAAAAAAAECAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAABAAgAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAABAAAAAIAAAAgACAEAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAEAAAAAAAAAAAAAAAAA== | 10 | 15 | 11 | 16 | 2 | 1 | 155.020004 | 0.8806 | 48.720001 | 0.604656 | 5 | 1 | 0 | 0.2 | 9 | 0.00579 | 269.611694 | 0.000685 | 164.57077 | 0.002874 | 4.501949 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C13H21N3/c1-13-6-4-10(12(13)14)9(5-8-16-13)11-3-2-7-15-11/h2-4,6,9-12,15-16H,5,7-8,14H2,1H3 | IANRJEPLWWCGBE-UHFFFAOYSA-N | [C][C][N][C][C][C][Branch1][Branch2][C][N][C][C][=C][Ring1][Branch1][C][Branch1][Branch1][C][=C][Ring1][=N][C][Ring1][=C][N] | CC12NCCC(C3NCC=C3)C(C=C1)C2N | C1=CC(C2CCNC3C=CC2C3)NC1 | C13H21N3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAIAAAAAAAAAAAIAAAAAAAAAAAAAAAQBAAAAAAAAAAAAAABQAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAACAAAgAAAAAEwACCQAIAAQAAQAEAAAIAAAAAAAAAAAAAAAABCAABAAAIAAAAAAAAAAAAAgABAAAAAAAAAAAAAAIAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAQAAAAAAAAAAEAAAAAAgAACAAAAAAAAAAAAAAAAAAAAAAAAA== | 16 | 37 | 18 | 39 | 3 | 0 | 219.169998 | 0.3959 | 50.080002 | 0.559432 | 3 | 3 | 1 | 0.692308 | 9 | 1.158673 | 336.069397 | 0.00107 | 188.428299 | 0.00616 | 6.111197 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C19H18FN3O/c20-15-5-7-16(8-6-15)22-10-12-23(13-11-22)18-9-4-14-2-1-3-17(24)19(14)21-18/h1-9,24H,10-13H2 | OYFUCBUWDLVCCM-UHFFFAOYSA-N | [O][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Oc1cccc2ccc(N3CCN(c4ccc(F)cc4)CC3)nc12 | c1ccc(N2CCN(c3ccc4ccccc4n3)CC2)cc1 | C19H18FN3O | AAAAAAAAACAAAAAEAAAAAAAAAAAAAAAAAAgAAAACAAAAAAAAAAAAAAAAAAAAAAAEAACAAAAAAAACAAAAAAAAAACAAAAAAAAAAAAAAAAAAAgAAAAAAIAACAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAAAAACAAAAAAAAAAAgAAAAAAAgAEAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAEBAAAAAAAAAABAAAQAAAAAAAAAAAAAACEAAAAAAAAAEAAAQAAAAAQAABAAAAAAAAAAAAAggAAgAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAA== | 24 | 42 | 27 | 45 | 4 | 3 | 323.140015 | 3.4061 | 39.599998 | 0.784437 | 4 | 1 | 2 | 0.210526 | 14 | 2,127.48291 | 858.119812 | 0.001852 | 241.781616 | 0.01243 | 2.004678 | PubChem_0-1000Da_Random_Sample_100k | 0train
|
||||||
InChI=1S/C13H21N3O/c1-7(2)13-6-14-9(4)12(5,16-13)10-8(3)17-15-11(10)13/h7,9,14,16H,6H2,1-5H3 | XZQCEQXGNUZSHQ-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][C][N][C][Branch1][C][C][C][Branch1][C][C][Branch1][Ring2][N][Ring1][Branch2][C][=C][Branch1][C][C][O][N][=C][Ring1][=C][Ring1][=Branch1] | CC(C)C12CNC(C)C(C)(N1)C1=C(C)ON=C21 | c1onc2c1C1CNCC2N1 | C13H21N3O | AgIAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAACAAAAAEAAAAIAAAAAAAAAAAIAAAEAAAAAAAAAIAAIAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAEAAgAAAAAAAAAAAAAgAgAAAEgAAAAAAAAQAAAAAABgAAAAAAAAAAAAAAAAABAAAACAAIAEAAAAAABAAAAAAAAAAAAAAEAAAAAAIIQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 38 | 19 | 40 | 3 | 1 | 235.169998 | 1.64442 | 50.09 | 0.77677 | 4 | 2 | 1 | 0.769231 | 11 | 2.258347 | 467.229675 | 0.001075 | 219.186691 | 0.006542 | 5.644092 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H10N2O/c1-4-6(3-9)5(2)8-7-4/h6,9H,3H2,1-2H3 | GHJZPKGSMSUXKK-UHFFFAOYSA-N | [C][C][=N][N][=C][Branch1][C][C][C][Ring1][=Branch1][C][O] | CC1=NN=C(C)C1CO | C1=NN=CC1 | C6H10N2O | AAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAQAAAACAAAAAAAAAAIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 19 | 9 | 19 | 1 | 0 | 126.080002 | 0.4453 | 44.950001 | 0.544209 | 3 | 1 | 1 | 0.666667 | 6 | 0.006009 | 153.896667 | 0.000664 | 65.967415 | 0.001693 | 3.683968 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H8N2O2/c1-4(5(6)9)2-7-3-8/h3H,1-2H2,(H2,6,9)(H,7,8) | OHFFDFCOZXTLMX-UHFFFAOYSA-N | [N][C][=Branch1][C][=O][C][=Branch1][C][=C][C][N][C][=O] | NC(=O)C(=C)CNC=O | C5H8N2O2 | AAAAAAAAAAAAAAEAAABAAAAQAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACABAAAAAAAAAAAAAAAIAAACAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAAAAAAAABAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAQAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 9 | 17 | 8 | 16 | 0 | 0 | 128.059998 | -1.2261 | 72.190002 | 0.367449 | 2 | 2 | 4 | 0.2 | 6 | 0.004584 | 151.036987 | 0.000737 | 117.12104 | 0.002254 | 3.456234 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C10H15N5O2/c1-5(12)9-15-7-2-6(3-11)14-10(13)16-4-8(7)17-9/h5-8H,2,4,12H2,1H3,(H2,13,14) | RLYOCZYATJHKFH-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][=N][C][C][C][Branch1][=C][N][=C][Branch1][C][N][O][C][C][Ring1][=Branch2][O][Ring1][N][C][#N] | CC(N)C1=NC2CC(N=C(N)OCC2O1)C#N | C1=NCCC2N=COC2CO1 | C10H15N5O2 | BiAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAIAAAAAAAIAAAABAAAAAAAAAAAAAAAAAAAAAAAIACAAAAEABAAAAAAIAAAAQAAAAABEAAAAAAAAIAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAIAAAAAAAAAAAIAAAACAAIAAAAAAAAAAAQAAAAAAAAAAAAABABAAAAAAAAAAACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAEAAAAEAAAIABAAAAAAAAAAAAAACAAAAAAAAAAQAAAAQAAAAA== | 17 | 32 | 18 | 33 | 2 | 0 | 237.119995 | -0.87332 | 119.010002 | 0.6138 | 7 | 2 | 1 | 0.7 | 11 | 0.413144 | 386.647736 | 0.001173 | 270.735565 | 0.006788 | 5.240136 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H17NO4/c1-2-16-10(12)6-4-11(15)5-7(11)9(14)3-8(6)13/h4,7-9,12-15H,2-3,5H2,1H3 | ZFMLPWVGINLDDS-UHFFFAOYSA-N | [C][C][O][C][=Branch1][C][=N][C][=C][C][Branch1][C][O][C][C][Ring1][Ring2][C][Branch1][C][O][C][C][Ring1][#Branch2][O] | CCOC(=N)C1=CC2(O)CC2C(O)CC1O | C1=CC2CC2CCC1 | C11H17NO4 | AAAAAAAAAAEAAAEAAAAAAAAACAAAABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAoAAAAAAAAAAAAAAAAiAAAAQAAAAgACAAAAAAAAAAAAAAAAAAIAAEAAAAAIAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAQAAAAAABAAAAAAAAAAAAEAAAAIAAAAQAAAAAAAAABAAABAAAAAAAAAFAAAAAAAAAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAgAAAAAAAAAAAAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 16 | 33 | 17 | 34 | 2 | 0 | 227.119995 | -0.19693 | 93.769997 | 0.388108 | 5 | 4 | 2 | 0.727273 | 9 | 0.394494 | 340.876251 | 0.001014 | 203.437851 | 0.006013 | 4.853448 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H10N2/c1-3-6-4-5-9(2)7(6)8/h1,6,8H,4-5H2,2H3 | OGKSOHIQDYIYFR-UHFFFAOYSA-N | [C][N][C][C][C][Branch1][Ring1][C][#C][C][Ring1][#Branch1][=N] | CN1CCC(C#C)C1=N | N=C1CCCN1 | C7H10N2 | AAAAAAABAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAACAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACECAAAAAAEAAAAAAAAgAAAAAggAAAAAAAAAAAAACAAAAAAAAAAAAACAAAAAAAAAAAQAAIAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 19 | 9 | 19 | 1 | 0 | 122.080002 | 0.54857 | 27.09 | 0.466581 | 1 | 1 | 0 | 0.571429 | 6 | 0.004908 | 166.245193 | 0.000677 | 94.840088 | 0.002225 | 4.483222 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H5N3O/c10-5-4-8-6-7-2-1-3-9(5)6/h1-3H,4H2 | QOOHQCURERRLIH-UHFFFAOYSA-N | [O][=C][C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | O=C1CN=C2N=CC=CN12 | O=C1CN=C2N=CC=CN12 | C6H5N3O | gAAAAAAAAAgAAAAAAAAAAIAAAAAAAAAAAAAAAAAAgAAAAAAAAAAABAAAAAACAAAEAAAAAAAAAAAAAACAAAAAAAAAAAAAAQAAAAAAAAAAAAAABAACAAAACAAAABAAAAAAAAAAQAAAAAAAAABAAAACAAAAAECAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 15 | 11 | 16 | 2 | 0 | 135.039993 | -0.2173 | 45.029999 | 0.452659 | 3 | 0 | 0 | 0.166667 | 9 | 0.005218 | 264.166504 | 0.000696 | 169.716019 | 0.002802 | 3.921161 | 2H-imidazo[3,2-a]pyrimidin-3-one | 2H-imidazo[3,2-a]pyrimidin-3-one | GDB10_2.2M_Full | 0train
|
||||
InChI=1S/C7H11NO2/c8-4-7-3-1-2-6(7)9-5-10-7/h1-2,6H,3-5,8H2 | KWBCQTKNANMWLR-UHFFFAOYSA-N | [N][C][C][C][C][=C][C][Ring1][Branch1][O][C][O][Ring1][Branch2] | NCC12CC=CC1OCO2 | C1=CC2OCOC2C1 | C7H11NO2 | AAAAAAAAACAAAAEAAAAIAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAQAAQAAAAAAAAAAAAAAAAEAEAAAAAAAAAgAAAAAAoAAAAAEAAACAAAAAAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAIAAAAAAEAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 141.080002 | 0.0167 | 44.48 | 0.523308 | 3 | 1 | 1 | 0.714286 | 7 | 0.008774 | 168.989044 | 0.000688 | 131.173187 | 0.002737 | 4.800048 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C4H7N3O2S/c5-10(8,9)7-3-1-2-6-4-7/h1,3-4H,2H2,(H2,5,8,9) | NPVDLXKSNXRXAI-UHFFFAOYSA-N | [N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][N][=C][Ring1][=Branch1] | NS(=O)(=O)N1C=CCN=C1 | C1=CNC=NC1 | C4H7N3O2S | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAEAAABEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAEAAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAABACAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAIAAABAAAAQgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 0 | 161.029999 | -0.9525 | 75.760002 | 0.537835 | 3 | 1 | 1 | 0.25 | 8 | 0.326984 | 254.227295 | 0.000915 | 156.982315 | 0.002648 | 4.349746 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H16N2O2/c1-6-4-7-2-3-8(7)11(15)12-10(6)14-9(13)5-16-12/h4,6,8,10,12H,2-3,5H2,1H3,(H2,13,14) | GPSGWPFMPUPHOV-UHFFFAOYSA-N | [C][C][C][=C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][C][Branch1][C][N][=N][C][Ring1][#C][Ring1][#Branch1] | CC1C=C2CCC2C(=O)C2OCC(N)=NC12 | O=C1C2CCC2=CCC2N=CCOC12 | C12H16N2O2 | AAAAAQAAAAIAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgBAAAAAAAAAAEAAAAACAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAoAAAAARAEAAAAAAAAgIAAAAAAAAAAAAAQAAAAAAAAAAAAABAAAQEAAAAABAAAAAAAAAAgAAAAAAgAIAAEAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAIAAQAAAAABAAAAAAAAAEAAACAAAAAAAAAAAAACAAAIAAAAAAAAAAAgAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAEAIAAAAAAAAAAA== | 16 | 32 | 18 | 34 | 3 | 0 | 220.119995 | 0.6662 | 64.68 | 0.610022 | 4 | 1 | 0 | 0.666667 | 12 | 0.584629 | 388.480011 | 0.001155 | 199.140594 | 0.006395 | 5.090245 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H16N2O3/c1-4-10(3)11(15,5-6-12)9(14)8(2)16-7-13-10/h7-8,15H,4-5H2,1-3H3 | OQDRXKOWPZXAOC-UHFFFAOYSA-N | [C][C][C][Branch1][C][C][N][=C][O][C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][C][O][C][C][#N] | CCC1(C)N=COC(C)C(=O)C1(O)CC#N | O=C1CCN=COC1 | C11H16N2O3 | AAAAAAACAAAAAAEAAAAAAAAAEgAEAAAAEAAAAAAAAAAAAAAAQAAABAAAAAAAAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAEABAAAAAAAAAAAAAAAAABAAIAAAQAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAEAAAEgAAAAIAAAAAAAAABAAAAAAAAAAAAAAAAAAABAAAACAAAAAAgAAAABABAIAAACAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAQAAAAAAAAAQAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 16 | 32 | 16 | 32 | 1 | 0 | 224.119995 | 0.81598 | 82.68 | 0.752181 | 5 | 1 | 2 | 0.727273 | 10 | 0.04993 | 360.731415 | 0.000962 | 215.140594 | 0.005696 | 5.107265 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C12H16N2O3/c1-9-12(7-15,17-8-16)10-2-3-11(6-10,14-9)4-5-13/h7-10,14H,2-4,6H2,1H3 | ACXKARARFFEIQU-UHFFFAOYSA-N | [C][C][N][C][Branch1][Ring2][C][C][#N][C][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][O][Branch1][Ring2][O][C][=O][C][=O] | CC1NC2(CC#N)CCC(C2)C1(OC=O)C=O | C1CC2CCC(C2)N1 | C12H16N2O3 | AAAAAAAAAAAAAAEAAAAAAAAAAAIAAAAAAAAAAAQAAAAAAACAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAQAAQAAAAAAAAAAAAAAABAAAhADAAAAAAAAAAAAIAABAAAAAAAAAAAAAAAEAAAAAAEAAAABAAAAAAAAQAAgAAAAAEgAAgAIAAAQAAAAAAAQAAAAAAAAQAAAAACQAAAAAACAAIAAAAAAgAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAQAAAEAAAAAAAAAABAAAAIAAAAAAAAAgAAAACAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 33 | 18 | 34 | 2 | 0 | 236.119995 | 0.54138 | 79.190002 | 0.720627 | 5 | 1 | 4 | 0.75 | 11 | 0.59832 | 378.437256 | 0.001089 | 216.725555 | 0.006799 | 6.108994 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H7NO2/c1-5-6(4-9)2-7(3-8)10-5/h2,4-6H,1H3 | ZXIVVAIVMRRGKN-UHFFFAOYSA-N | [C][C][O][C][=Branch1][#Branch1][=C][C][Ring1][Branch1][C][=O][C][#N] | CC1OC(=CC1C=O)C#N | C1=COCC1 | C7H7NO2 | AAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAABAEABABAAAAABAAAQAAAAABAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAQAAgAAAAAAgAAAAAAAAAAAAEAAAAABAAAAAAAAAAAABAAAAAAACAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAABAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 0 | 137.050003 | 0.62768 | 50.09 | 0.497793 | 3 | 0 | 1 | 0.428571 | 8 | 0.005212 | 214.136215 | 0.000651 | 125.097992 | 0.002704 | 4.873309 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H14O/c1-4-5-6-8-9(10-8)7(2)3/h5-6,8-9H,2,4H2,1,3H3 | JRWUSMYVWJSHEE-UHFFFAOYSA-N | [C][C][C][=C][C][O][C][Ring1][Ring1][C][Branch1][C][C][=C] | CCC=CC1OC1C(C)=C | C1CO1 | C9H14O | AIAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAQAAAAAAAAAAAIAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAEoBAAAAAgAAAAAAAAAAQAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAABBAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAABAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 138.100006 | 2.2961 | 12.53 | 0.430356 | 1 | 0 | 3 | 0.555556 | 7 | 0.007613 | 158.111206 | 0.000695 | 85.529327 | 0.002748 | 4.245934 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H | SLYPOVJCSQHITR-UHFFFAOYSA-N | [O][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | O=c1oc2cc(O)ccc2s1 | O=c1oc2ccccc2s1 | C7H4O3S | AAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAgAAAAAAAACAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEACAAAAAAAAAAAAkAAAAAAAIAAAAAAAAAAAAggACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAIAAAAAAAAAAAAAAAAgAAAAACAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAEAAAAEAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 11 | 15 | 12 | 16 | 2 | 2 | 167.990005 | 1.5601 | 50.439999 | 0.648986 | 4 | 1 | 0 | 0 | ##TITLE=Tioxolone
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-IW- 861
##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=4991-65-5
##$NIST MASS SPEC NO=239587
##MOLFORM=C7 H4 O3 S
##MW=168
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=172
##FIRSTY=10
##MAXX=172
##MINX=14
##MAXY=9999
##MINY=10
##NPOINTS=87
##PEAK TABLE=(XY..XY)
14,10 15,10 17,10 18,10
25,10 26,40 27,60 28,59
29,20 34,10 36,10 37,70
38,99 39,409 40,40 41,80
42,70 43,20 44,99 45,349
46,20 47,60 48,30 49,80
50,109 51,219 52,119 53,149
54,20 55,539 56,40 57,90
58,309 59,10 60,30 61,60
62,179 63,60 66,30 67,99
68,179 69,779 70,619 71,199
72,40 73,10 77,20 78,30
79,309 80,40 81,30 82,60
83,129 84,679 85,309 86,80
87,10 91,20 92,10 93,70
94,10 95,289 96,299 97,30
98,109 99,10 101,60 106,20
111,259 112,4879 113,329 114,239
115,10 123,179 124,1629 125,119
126,80 139,10 140,1219 141,90
142,80 167,70 168,9999 169,899
170,609 171,50 172,10
##END= | 8 | 0.316923 | 440.127563 | 0.000908 | 139.766525 | 0.003428 | 2.587323 | 4991-65-5 | 6-Hydroxy-1,3-benzoxathiol-2-one;4991-65-5;Tioxolone;KBio3_002029;ST5406510;SPBio_000500;ZINC00002181;NCGC00095003-01;NCGC00095003-02;6-Hydro-2-oxo-1,3-benzoxathiole;6-Hydroxy-1,3-benzoxathiol-2-one;EINECS 225-653-0;Tioxolona [INN-Spanish];Tioxolone [DCF:INN];Tioxolonum [INN-Latin];Spectrum2_000450;SpecPlus_000901;KBioGR_001731;Spectrum3_001025;KBio2_001838;KBio2_004406;BSPBio_002809;KBio2_006974;Spectrum4_001156;1,3-Benzoxathiol-2-one, 6-hydroxy-;KBio1_001941;KBioSS_001838;Spectrum5_001539;Spectrum_001358;217077_ALDRICH;SPECTRUM1503094;DivK1c_006997 | 6-Hydroxy-1,3-benzoxathiol-2-one | NIST_Full | 0train
|
||
InChI=1S/C12H15NO3/c1-6-7(5-14)4-8(13-6)11-9(15)2-3-10-12(11)16-10/h4,10-14H,2-3,5H2,1H3 | LVUUPAKVOWAKNZ-UHFFFAOYSA-N | [C][C][=C][Branch1][Ring1][C][O][C][=C][Branch1][Ring2][N][Ring1][#Branch1][C][C][O][C][Ring1][Ring1][C][C][C][Ring1][#Branch1][=O] | CC1=C(CO)C=C(N1)C1C2OC2CCC1=O | O=C1CCC2OC2C1c1ccc[nH]1 | C12H15NO3 | AAAAAAAAAAAEAAEQAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAEABAAAAAAAAAQAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAIAAABAEAAAAQAAAAAAAAAAAAAAAAAIAAAAAgAAAAAAgAAAAAAEAAAAAAAAAAAAAAAAgAIAAAAgAAAAAAAAQAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAIAAAIAACABAAAAAAAAAAACAAAAAAAAAAAAAAAAAgACAAAQAAAAAAAAAAAAQAAAAAAAAEAAQCAAAAAAAAAAAIAAAAAAAAAkAAAAAAAgAAAAAAAAAAAAAAAAAAAA== | 16 | 31 | 18 | 33 | 3 | 1 | 221.110001 | 1.02932 | 65.620003 | 0.732925 | 3 | 2 | 2 | 0.583333 | 11 | 0.3728 | 437.472321 | 0.001089 | 207.326813 | 0.006468 | 4.265706 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C12H13N3O2/c1-4-10-5-9(14-16)11(6-13,17-7-10)12(10)8(2)15(12)3/h1,8,16H,5,7H2,2-3H3 | MTPDXXCXMGIEIO-UHFFFAOYSA-N | [C][C][N][Branch1][C][C][C][Ring1][Ring2][C][Branch2][Ring1][C][C][O][C][Ring1][Branch1][Branch1][Ring1][C][#N][C][Branch1][Ring2][C][Ring1][Branch2][=N][O][C][#C] | CC1N(C)C11C2(COC1(C#N)C(C2)=NO)C#C | N=C1CC2COC1C21CN1 | C12H13N3O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAABAAAAAAAgAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAEABAAAAAAAIAAAAAAAAARABIAAAAAAAAAAAAAAAAAgCEKgEAAAAEAAAAAAAAoAAAAAEgAAAAAAAAAAAAACAAAAAAAAAAAIAQAAAAAAAAAAACAAAAAAEAAAABEBAAEAAAAAAQAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAA== | 17 | 30 | 19 | 32 | 3 | 0 | 231.100006 | 0.20518 | 68.620003 | 0.279826 | 5 | 1 | 0 | 0.666667 | 12 | 0.669331 | 506.824219 | 0.001163 | 251.30098 | 0.006825 | 6.906526 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H12N2O2/c1-8-6(3-7)2-5(6)10-4-9/h4-5,8H,2-3,7H2,1H3 | KCGBCEKMFWUJPN-UHFFFAOYSA-N | [C][N][C][Branch1][Ring1][C][N][C][C][Ring1][Branch1][O][C][=O] | CNC1(CN)CC1OC=O | C1CC1 | C6H12N2O2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAQAAAAABAAAgADAIAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAQAAgAAAAAEgAAAAAAAAAAAAAAAQAoAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAg== | 10 | 22 | 10 | 22 | 1 | 0 | 144.089996 | -1.1514 | 64.349998 | 0.488859 | 4 | 2 | 4 | 0.833333 | 7 | 0.00535 | 133.709503 | 0.000649 | 129.29097 | 0.002748 | 4.68916 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H11N3/c1-5-6(9)2-3-10-7(5)4-8/h2-3H,4,8H2,1H3,(H2,9,10) | BXKIWBQMXJSUSE-UHFFFAOYSA-N | [C][C][=C][Branch1][Ring1][C][N][N][C][=C][C][Ring1][Branch2][=N] | CC1=C(CN)NC=CC1=N | N=c1cc[nH]cc1 | C7H11N3 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAQAIAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAIAAAAEAAAAAAAAAAAAAAAAAAAAAAAAABAAAAgAAAAEAABQAAAAAgAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 1 | 137.100006 | 0.26129 | 65.660004 | 0.510442 | 2 | 3 | 1 | 0.285714 | 7 | 0.006905 | 232.292877 | 0.000777 | 118.085197 | 0.002733 | 3.583162 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H13NO2/c9-5-3-6(10)7(4-5)1-2-8-7/h5-6,8-10H,1-4H2 | AKUAPZVBXYQUQE-UHFFFAOYSA-N | [O][C][C][C][Branch1][C][O][C][Branch1][=Branch1][C][C][N][Ring1][Ring2][C][Ring1][=Branch2] | OC1CC(O)C2(CCN2)C1 | C1CCC2(C1)CCN2 | C7H13NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFAAAAAAAAAAAAAAgAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAIAAAAAAAECAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAQAAAAAAAQAEAAAAAAAABAAAAIAAAAQAAEAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 11 | 24 | 2 | 0 | 143.089996 | -0.7659 | 52.490002 | 0.417339 | 3 | 3 | 0 | 1 | 7 | 0.01333 | 144.541534 | 0.00067 | 120.64711 | 0.002774 | 4.910276 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H8ClN/c1-5-7(9)3-2-6-4-10-8(5)6/h2-3,10H,4H2,1H3 | YZACYSAMRUCXRI-UHFFFAOYSA-N | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][Ring1][Ring2] | CC1=C(Cl)C=CC2=C1NC2 | c1ccc2c(c1)CN2 | C8H8ClN | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAIAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAABAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAQACAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAABAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAEAABAAAAAAAAAAAAAAAAAAAAEAgAAAACAAAAAAAAAABAAAAAAAAAAAA== | 10 | 18 | 11 | 19 | 2 | 1 | 153.029999 | 2.57392 | 12.03 | 0.604306 | 1 | 1 | 0 | 0.25 | 6 | 0.458103 | 265.831238 | 0.000854 | 119.242271 | 0.002915 | 2.565717 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H | RTZZCYNQPHTPPL-UHFFFAOYSA-N | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | O=[N+]([O-])c1cccc(O)c1 | c1ccccc1 | C6H5NO3 | AAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAIAAAAAgIAAAAAAIAAAABAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAgAEAAAAAAAQAAAIAAAAAAAAAAAAAA== | 10 | 15 | 10 | 15 | 1 | 1 | 139.029999 | 1.3004 | 63.369999 | 0.470728 | 3 | 1 | 1 | 0 | ##TITLE=Phenol, 3-nitro-
##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=554-84-7
##$NIST MASS SPEC NO=290675
##MOLFORM=C6 H5 N O3
##MW=139
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=141
##FIRSTY=10
##MAXX=141
##MINX=14
##MAXY=9999
##MINY=10
##NPOINTS=64
##PEAK TABLE=(XY..XY)
14,10 25,10 26,110 27,250
29,140 30,640 31,50 32,10
36,40 37,400 38,1070 39,5289
40,280 41,60 42,100 43,70
44,10 46,240 48,10 49,140
50,700 51,550 52,290 53,1920
54,150 55,280 56,10 60,70
61,490 62,1040 63,2580 64,1140
65,9079 66,810 67,130 68,100
69,110 73,90 74,400 75,290
76,80 77,30 78,20 79,50
80,70 81,2320 82,140 83,80
90,20 91,50 92,340 93,5239
94,420 95,20 107,10 108,10
109,340 110,40 111,10 122,10
123,130 139,9999 140,710 141,80
##END= | 7 | 0.010119 | 258.924774 | 0.001039 | 120.12104 | 0.004237 | 1.798736 | 554-84-7 | 3-Nitrophenol;554-84-7;WLN: WNR CQ;m-Hydroxynitrobenzene;m-Nitrophenol;NCGC00090900-01;163031_SIAL;AIDS-019392;AIDS019392;ZINC01576887;1-hydroxy-3-nitrobenzene;CHEBI:34346;AI3-08825;CCRIS 2315;Crump leather-lasting dressing;Phenol, 3-nitro-;Phenol, m-nitro-;NSC 1551;m-Nitrofenol [Czech];m-Nitrophenol [UN1663] [Poison];InChI=1/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8;33446_RIEDEL;3-Hydroxynitrobenzene;3-Nitrophenol;73552_FLUKA;C14418;NSC1551;STK290830;meta-nitrophenol;EINECS 209-073-5;34363_RIEDEL;HSDB 1337 | 3-Nitrophenol | NIST_Full | 0train
|
||
InChI=1S/C9H17N/c1-2-3-9(7-10)6-8-4-5-8/h2-3,8-9H,4-7,10H2,1H3 | GBUYNBKPEPIARJ-UHFFFAOYSA-N | [C][C][=C][C][Branch1][Ring1][C][N][C][C][C][C][Ring1][Ring1] | CC=CC(CN)CC1CC1 | C1CC1 | C9H17N | AgAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAEAAAAAEAAAgAAAAAAgAAAAAAgAAAAAAAAAAAAgAAAAIAAAAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAEAAAAAAEAAAAAAAAAAABAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 27 | 10 | 27 | 1 | 0 | 139.139999 | 1.9375 | 26.02 | 0.591709 | 1 | 1 | 4 | 0.777778 | 7 | 0.008007 | 113.896675 | 0.000726 | 62.90852 | 0.002484 | 3.682285 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C13H21N3/c1-3-4-5-9-6-12(14)15(2)10-7-16-8-11(16)13(9)10/h10-11,14H,3-8H2,1-2H3 | YVVLMAVGGVQJAW-UHFFFAOYSA-N | [C][C][C][C][C][=C][C][C][N][Ring1][Ring1][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=N][C][Ring1][N] | CCCCC1=C2C3CN3CC2N(C)C(=N)C1 | N=C1CC=C2C(CN3CC23)N1 | C13H21N3 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAMAAAAAAIEAAACAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAACAQAAQAAAEEAAAAAAECAAAAAAIAAAAAAAAgAIAAAAgAAAAAAAAAAAAACACAAAAAAAAAAAAAIAAAAAAAAAAABAAAEAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAIAAAAAAAEAAAAAAAAAAAAAAAA== | 16 | 37 | 18 | 39 | 3 | 0 | 219.169998 | 1.85237 | 30.1 | 0.579776 | 2 | 1 | 3 | 0.769231 | 10 | 0.734899 | 358.189209 | 0.001081 | 198.546097 | 0.00647 | 4.597958 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C10H10BrN5O/c1-4-7(14-10(12)15-9(4)11)8-5-2-13-3-6(5)16-17-8/h13H,2-3H2,1H3,(H2,12,14,15) | UTMHGEIMWXPRHH-UHFFFAOYSA-N | [C][C][=C][Branch1][C][Br][N][C][=Branch1][C][=N][N][=C][Ring1][Branch2][C][=C][C][N][C][C][Ring1][Branch1][=N][O][Ring1][Branch2] | CC1=C(Br)NC(=N)N=C1C1=C2CNCC2=NO1 | N=c1nc(-c2onc3c2CNC3)cc[nH]1 | C10H10BrN5O | AAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABEAAAAAAAAAAAgAAAAAAgAEAAAQAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAACAAAAAAAEAEAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAgAAEAAAAAAAAAAAAAAAAAAAEAAAgAAAAAAAAQAACAAAAAAAAAEAAAAAAAAAAAABAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQIAAAAAEAgAAAACAAAAAAAAAAAgAAAAEAAACAAAAAAAAAAAAAAAAgAAAAAAgAACAAAAAEAAAAAAgIAAAABAAAA== | 17 | 27 | 19 | 29 | 3 | 2 | 295.01001 | 1.21829 | 90.589996 | 0.690055 | 5 | 3 | 1 | 0.3 | 13 | 0.074032 | 644.631165 | 0.001194 | 255.984833 | 0.007056 | 3.931665 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H13N3O/c7-9-4-6(10)5-1-2-8-3-5/h4-6,8,10H,1-3,7H2 | HRLWGWOAFYHUAF-UHFFFAOYSA-N | [N][N][=C][C][Branch1][C][O][C][C][C][N][C][Ring1][Branch1] | NN=CC(O)C1CCNC1 | C1CCNC1 | C6H13N3O | AgAAAAAgAIAAAAAAAAAAAAAAAAAAAAAAAIAAAAgAAAAAAAAAAAACAAAAAEAAAAAAAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABAAAAAIAAAAEAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAICAAAAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAQAAAAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 143.110001 | -1.0987 | 70.639999 | 0.260945 | 4 | 3 | 2 | 0.833333 | 7 | 0.005474 | 120.161339 | 0.000612 | 113.011642 | 0.002696 | 4.446153 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H7NO2/c8-3-1-2-7-4-9-6-10-5-7/h7H,4-6H2 | CCLJZBUKNFHCDG-UHFFFAOYSA-N | [N][#C][C][#C][C][C][O][C][O][C][Ring1][=Branch1] | N#CC#CC1COCOC1 | C1COCOC1 | C7H7NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAQAAAAEABAAAAAAAAAAAAACAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAABgAAAAIAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAIAAACAAAAAAACAAAAAAAAAAAACAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 0 | 137.050003 | 0.13388 | 42.25 | 0.445634 | 3 | 0 | 0 | 0.571429 | 7 | 0.004637 | 189.877213 | 0.000638 | 79.323555 | 0.002346 | 4.115098 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H10O/c1-7(2)6-8-4-3-5-9-8/h3-5H,1,6H2,2H3 | WPEKAXCBWQYAQJ-UHFFFAOYSA-N | [C][C][=Branch1][C][=C][C][C][=C][C][=C][O][Ring1][Branch1] | CC(=C)CC1=CC=CO1 | c1ccoc1 | C8H10O | AAAAAACAAAAAAAFAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAEIAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAABAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAQEAAAAAAAAAAAAAAAAAAAA== | 9 | 19 | 9 | 19 | 1 | 1 | 122.07 | 2.3982 | 13.14 | 0.548797 | 1 | 0 | 2 | 0.25 | 6 | 0.00597 | 184.342377 | 0.0007 | 71.679703 | 0.002306 | 2.488282 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C15H22N2/c1-5-10-16-11(4)14-12-8-9-15(7-3,17-14)13(12)6-2/h2-3,11-14,16-17H,5,8-10H2,1,4H3 | YSRAVJYJMYKTEP-UHFFFAOYSA-N | [C][C][C][N][C][Branch1][C][C][C][N][C][Branch1][O][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][#C][C][#C] | CCCNC(C)C1NC2(CCC1C2C#C)C#C | C1CC2CC1CN2 | C15H22N2 | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAQAAAAAAAAEIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAAABAAAAAAAAIBAAAAAAAAIAAAAAAAEAABABAAAAAAAAAAAAAAAAgCEAAAAAAAEAAAAAAAAgAAAAAEgAAEAAAAAQAAAAAAQQAAAQAAAAAAAAAACAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAgAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAIAAAAAAAAAAAAAAAIAAAAAAAQAAAAAAAQA== | 17 | 39 | 18 | 40 | 2 | 0 | 230.179993 | 1.3777 | 24.059999 | 0.713014 | 2 | 2 | 4 | 0.733333 | 9 | 0.959654 | 362.098572 | 0.00107 | 172.274673 | 0.006795 | 5.992743 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11) | BAOLXXJPOPIBKA-UHFFFAOYSA-N | [C][C][Branch1][#Branch2][C][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F] | CC(C(N)C(=O)O)C(F)(F)F | C5H8F3NO2 | AgAAAAAAAAAAAAAAAAAEAAABAAAgAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEgAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAgAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAgAAEAAAAAAAAAAAAAAAAAAA== | 11 | 19 | 10 | 18 | 0 | 0 | 171.050003 | 0.5967 | 63.32 | 0.638863 | 2 | 2 | 2 | 0.8 | 8 | 0.275894 | 156.296738 | 0.000885 | 91.670433 | 0.002826 | 3.436671 | 16063-79-9 | 2-amino-4,4,4-trifluoro-3-methylbutanoic acid;2-amino-4,4,4-trifluoro-3-methyl-butanoic acid;2-amino-4,4,4-trifluoro-3-methyl-butyric acid;16063-79-9;NSC90439;NCIOpen2_001524 | 2-amino-4,4,4-trifluoro-3-methylbutanoic acid | NIST_Full | 0train
|
||||
InChI=1S/C12H20N2O3/c1-7-2-4-10-8(6-11(14)17-10)9(13)3-5-12(15)16-7/h7-10,14H,2-6,13H2,1H3 | STASFYOQUFCHKU-UHFFFAOYSA-N | [C][C][C][C][C][O][C][=Branch1][C][=N][C][C][Ring1][=Branch1][C][Branch1][C][N][C][C][C][=Branch1][C][=O][O][Ring1][S] | CC1CCC2OC(=N)CC2C(N)CCC(=O)O1 | N=C1CC2CCCC(=O)OCCCC2O1 | C12H20N2O3 | AAAgAAAAAAAAAAAAAAAABAAAAAAQAAAAAEAAAIAAAAAAAAAAIAAABAAAAAAAAAAAAAAAAAAAAAAAAAAJAAAAAAAABAAAAAAAAAAAAADABAAABAEAAAAAAAAAAAAAQAAAAAAAAACAAAAABAAAAAAAAAAAAEAAAAAAAAQAACAAAAgAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAAACAAIAAAAAAAABAAAAAAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAQAAAAAAAAAAAgIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 37 | 18 | 38 | 2 | 0 | 240.149994 | 1.20177 | 85.400002 | 0.62294 | 5 | 2 | 0 | 0.833333 | 10 | 0.507904 | 318.872589 | 0.001118 | 214.421555 | 0.00676 | 4.97125 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H10O3S/c1-8-9(6,7)4-5-2-3-5/h5H,2-4H2,1H3 | CZVLUYCBYALFCK-UHFFFAOYSA-N | [C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][Ring1] | COS(=O)(=O)CC1CC1 | C1CC1 | C5H10O3S | AAAAIAAAAAAAAAEAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAAAAAAAAABAAAAgBAAAAAgAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 19 | 9 | 19 | 1 | 0 | 150.039993 | 0.3726 | 43.369999 | 0.54589 | 3 | 0 | 3 | 1 | 7 | 0.004699 | 178.379791 | 0.000644 | 104.378952 | 0.001995 | 2.844102 | methyl cyclopropylmethanesulfonate;cyclopropylmethanesulfonic acid methyl ester | methyl cyclopropylmethanesulfonate | GDB10_2.2M_Full | 0train
|
||||
InChI=1S/C9H13N/c1-3-5-8-6-4-7-9(8)10-2/h1,4,7-10H,5-6H2,2H3 | NURRRMFPISKBQD-UHFFFAOYSA-N | [C][N][C][C][=C][C][C][Ring1][Branch1][C][C][#C] | CNC1C=CCC1CC#C | C1=CCCC1 | C9H13N | AAAAAgAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAQAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAEEAABAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAEAAAAAAAAgAAAAAAgAACAAAAAAAAQAAAQAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAQAAACAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 135.100006 | 1.1738 | 12.03 | 0.442536 | 1 | 1 | 2 | 0.555556 | 7 | 0.004982 | 164.057312 | 0.00063 | 87.477188 | 0.002718 | 4.673729 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H15NO/c1-3-7(2)8(6-9)4-5-10/h3,10H,1,4-6,9H2,2H3 | VKIWXCOKGBDNQQ-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][=C][=C][Branch1][Ring1][C][N][C][C][O] | CC(C=C)=C(CN)CCO | C8H15NO | AAAACAAAAEAAAAEAAAAAACAAAAAAAAAAAAAAQAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAACAAAAAAAAAAAAAAACAAAAgAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAA== | 10 | 25 | 9 | 24 | 0 | 0 | 141.119995 | 0.83 | 46.25 | 0.569525 | 2 | 2 | 4 | 0.5 | 6 | 0.005124 | 138.193024 | 0.000643 | 75.983704 | 0.002628 | 3.704784 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C5H7N3O/c9-8-6-4-2-1-3-5(4)7-8/h9H,1-3H2 | IWTSWOVOMHZMPG-UHFFFAOYSA-N | [O][N][N][=C][C][C][C][C][Ring1][Branch1][=N][Ring1][Branch2] | ON1N=C2CCCC2=N1 | C1Cc2n[nH]nc2C1 | C5H7N3O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAgAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAEAAAAECAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAA== | 9 | 16 | 10 | 17 | 2 | 1 | 125.059998 | 0.0041 | 50.939999 | 0.496518 | 4 | 1 | 0 | 0.6 | 6 | 0.007662 | 208.607025 | 0.000646 | 67.085197 | 0.001812 | 3.509754 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H8N2O/c1-3-6(4-2)7(5-8)9-10/h3-4,10H,1H2,2H3 | LEABLBMKKYBFHM-UHFFFAOYSA-N | [C][C][=C][Branch1][Ring1][C][=C][C][=Branch1][Ring1][=N][O][C][#N] | CC=C(C=C)C(=NO)C#N | C7H8N2O | AAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAABIBAAAAAIAAAAAAAAABAAIgAAAAAEAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAMAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAgAAAA== | 10 | 18 | 9 | 17 | 0 | 0 | 136.059998 | 1.47248 | 56.380001 | 0.27028 | 3 | 1 | 2 | 0.142857 | 7 | 0.004513 | 220.250824 | 0.000698 | 103.7649 | 0.002549 | 4.024135 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C12H16N2O3/c1-10-4-5-16-11(6-13-9-14-10)17-8-12(2,3)7-15/h4-7,9H,8H2,1-3H3 | PWBVATLFWNEGLE-UHFFFAOYSA-N | [C][C][=N][C][=N][C][=C][Branch1][N][O][C][C][Branch1][C][C][Branch1][C][C][C][=O][O][C][=C][Ring1][S] | CC1=NC=NC=C(OCC(C)(C)C=O)OC=C1 | c1cncnccoc1 | C12H16N2O3 | AAAAAAAAAAQAAAEAAAAEAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAEAAAAAQEAAEAAAAAAAAAAAAAgAIAAEAAAAAAAAAAAAAAAAAAEgAABAEAAADAAAAAAAAAAAAAAAAIAAAAAAAAAAAgAAAAAAAQAAAAAAAAAAAAAAAQAAAAAAgAAgAAAAAAAAAAAAAAACAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAACAAAAAAAAAAAAIAAAAAAAAAAIAAAAAAAAECABCAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAACAAAAAAAAACAAAA== | 17 | 33 | 17 | 33 | 1 | 1 | 236.119995 | 2.10632 | 65.220001 | 0.748897 | 5 | 0 | 4 | 0.416667 | 11 | 0.056652 | 425.511475 | 0.001014 | 188.614517 | 0.00663 | 3.805652 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C10H16N2O5/c1-2-6-3-8(14)12-10(16)17-5-7(13)9(15)11-4-6/h6-7,13H,2-5H2,1H3,(H,11,15)(H,12,14,16) | KOKUJHFGXSFDKJ-UHFFFAOYSA-N | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][#C] | CCC1CNC(=O)C(O)COC(=O)NC(=O)C1 | O=C1CCOC(=O)NC(=O)CCCN1 | C10H16N2O5 | gAAAIAAAAAEAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAUQABABAAAAAAAAAQAAAAAAABAAAIAAEAAAACAAAAAAAAAAAAAAAAAEAAAAAAABAEEAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgBBAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAIABAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 17 | 33 | 17 | 33 | 1 | 0 | 244.110001 | -0.8538 | 104.730003 | 0.55677 | 5 | 3 | 1 | 0.7 | 11 | 0.058592 | 339.587952 | 0.001124 | 246.539337 | 0.006608 | 4.216891 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H14O6S2/c1-6-8(5-14-8)7(3-4-13-6)16(11,12)15(2,9)10/h6-7H,3-5H2,1-2H3 | MOJITALKRKOUDM-UHFFFAOYSA-N | [C][C][O][C][C][C][Branch1][Branch2][C][Ring1][=Branch1][C][O][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][S][Branch1][C][C][=Branch1][C][=O][=O] | CC1OCCC(C11CO1)S(=O)(=O)S(C)(=O)=O | C1COCC2(C1)CO2 | C8H14O6S2 | AAAAAAAAAAAAAAAIAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAQAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAgAAAAAAAAAAAAAAAAABAEAAAAQAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAEAIAAAAAAAAAAoAAAAAEggAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAADAAIAAAAAAAAICAAAAAAAAAAAAAABAAAQAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAA== | 16 | 30 | 17 | 31 | 2 | 0 | 270.019989 | -0.6928 | 90.040001 | 0.487001 | 6 | 0 | 2 | 1 | 10 | 0.243062 | 486.621582 | 0.001031 | 247.097748 | 0.005441 | 5.007969 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H11N3/c6-7-2-5-8-3-1-4-8/h2H,1,3-6H2 | WCTJFKFIGXXHJG-UHFFFAOYSA-N | [N][N][=C][C][N][C][C][C][Ring1][Ring2] | NN=CCN1CCC1 | C1CNC1 | C5H11N3 | AAAAAAAAAAAAAAEIAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAQAAAAAAAACAAAAAAAAAAAABAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAQEAAAgAAAAABAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 8 | 19 | 8 | 19 | 1 | 0 | 113.099998 | -0.3634 | 41.619999 | 0.301582 | 3 | 1 | 2 | 0.8 | 5 | 0.004424 | 85.674576 | 0.000591 | 74.916901 | 0.001901 | 3.188173 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H5N3O/c1-2-9-4-3-5-6(9)7-8-10-5/h2-4H,1H2 | QDDAZDGDHDZZOW-UHFFFAOYSA-N | [C][=C][N][C][=C][C][=C][Ring1][Branch1][N][=N][O][Ring1][Branch1] | C=CN1C=CC2=C1N=NO2 | c1cc2onnc2[nH]1 | C6H5N3O | AgAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAIEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAIAAAAAAAAgAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAABAgBAAAEAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAACAAABAAAAAABAAAAAAAAAAAEAAAAAAAIAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 15 | 11 | 16 | 2 | 2 | 135.039993 | 1.1248 | 43.849998 | 0.588167 | 4 | 0 | 1 | 0 | 8 | 0.006756 | 359.587189 | 0.000718 | 124.072159 | 0.002797 | 4.048416 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H14F3N3/c1-17-7-3-2-4-10(5-7,11(12,13)14)8-6-15-16-9(8)17/h6-7H,2-5H2,1H3,(H,15,16) | IMCDCVMBXZPECI-UHFFFAOYSA-N | [C][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][Branch1][#Branch2][C][=C][Ring1][=Branch2][N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] | CN1C2CCCC(C2)(C2=C1NN=C2)C(F)(F)F | c1n[nH]c2c1C1CCCC(C1)N2 | C11H14F3N3 | QAAAAAAAAAAAJAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAgAAAAACAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAECAAAAAAAAAAAAAAAgQAAAAEgAAAAAAAAQBAAACAAQAAAAAAAABAAAAAAIAAAAAAAAAIAAAAAAAABAAAAAAAAAAACACAAAAAAAAAACBAAIAAAAAAACAAAAEAAAAABAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAgAAAEAAAAEAAAAAABAAAgAAAAAAAA== | 17 | 31 | 19 | 33 | 3 | 1 | 245.110001 | 2.6022 | 31.92 | 0.761508 | 2 | 1 | 0 | 0.727273 | 13 | 0.282228 | 439.415222 | 0.001345 | 190.288452 | 0.006854 | 4.976841 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H10N2O2/c1-3-4(7)5(8)10-6(3)9-2/h7-8H2,1-2H3 | GFPNRUIKMCFRRP-UHFFFAOYSA-N | [C][O][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Branch1][C][N][O][Ring1][Branch2] | COC1=C(C)C(N)=C(N)O1 | c1ccoc1 | C6H10N2O2 | AAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQAAgAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAACAAAAAAAAAAAAAQAAAAAAAAAQAAAAAAAAAAAAAAAAAAgEAIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 1 | 142.070007 | 0.76102 | 74.410004 | 0.606643 | 4 | 2 | 1 | 0.333333 | 6 | 0.006654 | 242.141006 | 0.000684 | 125.627563 | 0.002632 | 3.33907 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H13NO/c1-3-6-8(10)5-4-7(5)9(6)2/h5-7H,3-4H2,1-2H3 | QXVRBGVFXWGTRT-UHFFFAOYSA-N | [C][C][C][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch1][=O] | CCC1N(C)C2CC2C1=O | O=C1CNC2CC12 | C8H13NO | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAABCAAAAAAACAAAAAAAAAAAACAAAAAAQAAAAAAAAAAQAAAAAAAAAgAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAEAAAgAAAAAAgAAAAAAAEAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 11 | 24 | 2 | 0 | 139.100006 | 0.668 | 20.309999 | 0.531836 | 2 | 0 | 1 | 0.875 | 7 | 0.012557 | 178.096405 | 0.00068 | 126.385704 | 0.002769 | 4.306035 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H13N3O2S/c1-11-7(6(15)10(16)13-11)14-3-2-4-5(14)8(11)17-9(4)12/h6-7,15H,2-3,12H2,1H3,(H,13,16) | LVIDYWKBTHGAHQ-UHFFFAOYSA-N | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Ring1][#Branch1][N][C][C][C][=C][Branch1][C][N][S][C][Ring1][#C][=C][Ring1][=Branch2][Ring1][=Branch1] | CC12NC(=O)C(O)C1N1CCC3=C(N)SC2=C13 | O=C1CC2C(N1)c1scc3c1N2CC3 | C11H13N3O2S | AAAAAAAAAAAAAhgAAAAAABAABAAUAAAIAAAAAAAAAAAAAAAAAAAABAAAAAAAAgAQAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAEAAAAAABAAACBAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAQAAAAAECAAAAAAAQAAAAABAgABAAAEgAAAAAQAAQAAAAAAAAIAAAAAAAAAQAAAAIABAAAAAAAAAAAIAAAABAAAAAAAAAAAAACAAABAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAA== | 17 | 30 | 20 | 33 | 4 | 1 | 251.070007 | -0.2191 | 78.589996 | 0.595521 | 5 | 3 | 0 | 0.545455 | 13 | 0.981034 | 567.307922 | 0.001274 | 281.072174 | 0.007409 | 4.772261 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C9H11N/c1-4-9(2,3)7-5-6-8-10/h4H,1,7H2,2-3H3 | XQWUBXPAIBBZJT-UHFFFAOYSA-N | [C][C][Branch1][C][C][Branch1][=Branch1][C][C][#C][C][#N][C][=C] | CC(C)(CC#CC#N)C=C | C9H11N | AAAAAAAAAAAAAAEAAAAEAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAEAAAAAAABABAAAAAAAAAAACAAABAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAgAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAABAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAA== | 10 | 21 | 9 | 20 | 0 | 0 | 133.089996 | 2.11568 | 23.790001 | 0.417818 | 1 | 0 | 2 | 0.444444 | 7 | 0.005547 | 207.108322 | 0.000654 | 69.983704 | 0.002474 | 4.091918 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C5H11N3O/c6-5-8-7-3-1-2-4-9-5/h7H,1-4H2,(H2,6,8) | JLBFDWWEZQTBFY-UHFFFAOYSA-N | [N][=C][N][N][C][C][C][C][O][Ring1][Branch2] | N=C1NNCCCCO1 | N=C1NNCCCCO1 | C5H11N3O | AAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACACAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAAACAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAACAAAEAAAEAAAAAAAAAAAAAQAAACAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAABAgAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 20 | 9 | 20 | 1 | 0 | 129.089996 | -0.17423 | 57.139999 | 0.425204 | 3 | 3 | 0 | 0.8 | 8 | 0.00404 | 94.376228 | 0.000672 | 119.559128 | 0.002412 | 3.882556 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H12O3/c1-5-3-10-7(5,4-8)6(2)9/h4-6,9H,3H2,1-2H3 | PVBFLTSFEUVVMI-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][Branch1][#Branch1][O][C][C][Ring1][Ring2][C][C][=O] | CC(O)C1(OCC1C)C=O | C1COC1 | C7H12O3 | AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAABAEAAABAABAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAoAAAAAEgAAAAAAAAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAACAAAAAAAAAAAAAAAAAQAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 144.080002 | -0.0288 | 46.529999 | 0.553513 | 3 | 1 | 2 | 0.857143 | 6 | 0.009892 | 137.031754 | 0.00067 | 121.28421 | 0.002625 | 4.980072 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H15N3O/c1-2-9(5-8)4-6(10)3-7/h5-6,8,10H,2-4,7H2,1H3 | WHANZZHEXIGMAA-UHFFFAOYSA-N | [C][C][N][Branch1][Branch2][C][C][Branch1][C][O][C][N][C][=N] | CCN(CC(O)CN)C=N | C6H15N3O | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAYAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAACAAAIAAAAAAAAAAAgACAAAAAAAQAAAAAAAgAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAAAAEACAAAAAAAAAAAAAAAAAAAABAAA== | 10 | 25 | 9 | 24 | 0 | 0 | 145.119995 | -0.76503 | 73.339996 | 0.35131 | 3 | 3 | 5 | 0.833333 | 6 | 0.005143 | 96.993721 | 0.000594 | 113.748604 | 0.002505 | 4.121515 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H6N2O/c1-2-7-4-9(7)6(10)8-3-5(7)8/h1,5H,3-4H2 | NSKYIRGMVNCYQO-UHFFFAOYSA-N | [O][=C][N][C][C][Ring1][Ring1][C][Branch1][#Branch1][C][N][Ring1][#Branch1][Ring1][Ring1][C][#C] | O=C1N2CC2C2(CN12)C#C | O=C1N2CC2C2CN12 | C7H6N2O | AAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAABAAAAAAABAAABBAAAAAAAAAIAABAAAAAAAAAAAAAAAAAAAAAAABgCECAAAAAAEAAAAAAAAgAAACAEAAAAAAAAAAAAAAAAAABAAIAAAAACAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 16 | 12 | 18 | 3 | 0 | 134.050003 | -0.5082 | 23.09 | 0.323094 | 1 | 0 | 0 | 0.571429 | 6 | 0.020329 | 279.820923 | 0.000766 | 179.147354 | 0.002896 | 5.256677 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H12N2O2/c1-3-6-7-10-5-4-8(6)9-2/h3-5H2,1-2H3 | UBGYUDXEDYNQBA-UHFFFAOYSA-N | [C][C][C][=N][O][C][C][N][Ring1][=Branch1][O][C] | CCC1=NOCCN1OC | C1=NOCCN1 | C6H12N2O2 | AAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAECAAEAAAAAAAAAAAAAAAAAAAwAAAAAAAIAAAACAAAAAABAAAAAAAAAIAAABAAAAAAAAAAAAAAAAABAAEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAEAAAACAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 144.089996 | 0.6035 | 34.060001 | 0.568888 | 4 | 0 | 2 | 0.833333 | 7 | 0.00509 | 135.709503 | 0.000681 | 161.62291 | 0.002681 | 3.970454 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H10N2O/c1-8-9-4-2-7-3-5-10-6-7/h4,6H,1-3,5H2 | JZERGVFXKDRNEH-UHFFFAOYSA-N | [C][=N][N][=C][C][C][=C][O][C][C][Ring1][Branch1] | C=NN=CCC1=COCC1 | C1=COCC1 | C7H10N2O | AAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAACBAAAAAAEAAABAAAABIAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAIAAAAABAABAAAAAAAAAAAAAAAIAAAACAAAAAAAAAAAAAIAAAEAAAAAAAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 138.080002 | 1.3671 | 33.950001 | 0.428031 | 3 | 0 | 3 | 0.428571 | 9 | 0.004286 | 172.444916 | 0.000649 | 116.274673 | 0.002816 | 4.56262 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H11N3O/c1-9(2)4-3-6-5-7-8-10-6/h5H,3-4H2,1-2H3 | BSOJIUIBZNLPNK-UHFFFAOYSA-N | [C][N][Branch1][C][C][C][C][C][=C][N][=N][O][Ring1][Branch1] | CN(C)CCC1=CN=NO1 | c1conn1 | C6H11N3O | AAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAACAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAEAAAAgAAAAAAEAAAAAAAAAAAAAAIAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAIAAAAAgAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEABAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAEAAAAEAAgAAAAAAAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 1 | 141.089996 | 0.1737 | 42.16 | 0.601577 | 4 | 0 | 3 | 0.666667 | 9 | 0.004363 | 171.128433 | 0.00067 | 102.542839 | 0.002613 | 3.276865 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C13H22O4/c1-6-3-9(15)7(2)13(6)8(5-14)11-4-10(16)12(13)17-11/h6-12,14-16H,3-5H2,1-2H3 | PLWBMRIXGRKGCE-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][Ring1][C][O][C][C][C][Branch1][C][O][C][Ring1][=Branch2][O][Ring1][=Branch1] | CC1CC(O)C(C)C11C(CO)C2CC(O)C1O2 | C1CCC2(C1)CC1CCC2O1 | C13H22O4 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAUAAAAAAAABAAAAAAACAAAAACAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAEAAAAEAAAAAAAAAAAAAEAAgAAAAAEgACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEIAAEAQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAIAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAABAAABAAAAAAgAAAAAAAAAAAAAAAARAAA== | 17 | 39 | 19 | 41 | 3 | 0 | 242.149994 | 0.1501 | 69.919998 | 0.611996 | 4 | 3 | 1 | 1 | 8 | 5.066896 | 316.541321 | 0.001163 | 192.153381 | 0.006736 | 6.284915 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H17NO/c1-3-8-7(4-5-10)6(2)9-8/h6-10H,3-5H2,1-2H3 | GRWCTORVRVVVCO-UHFFFAOYSA-N | [C][C][C][N][C][Branch1][C][C][C][Ring1][Branch1][C][C][O] | CCC1NC(C)C1CCO | C1CNC1 | C8H17NO | AAAAAIAAAAAAAQEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAAAAgAAAAAAAAAAAAACAAAAQAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAQAAAIAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAASAAA== | 10 | 27 | 10 | 27 | 1 | 0 | 143.130005 | 0.7553 | 32.259998 | 0.61092 | 2 | 2 | 3 | 1 | 6 | 0.007132 | 105.43071 | 0.000625 | 100.232079 | 0.002831 | 4.332527 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H13NO/c1-3-4-5-6-7(2)8(9)10/h7H,3-4H2,1-2H3,(H2,9,10) | JQGSRBBROSXPPU-UHFFFAOYSA-N | [C][C][C][C][#C][C][Branch1][C][C][C][Branch1][C][N][=O] | CCCC#CC(C)C(N)=O | C8H13NO | AgCAAAAAAAAAAAEAAAAAAAAQgAAAAAAAAAAAAAAAAAAAAAAIQAAAAAAgAABgAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAIAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 9 | 22 | 0 | 0 | 139.100006 | 0.9113 | 43.09 | 0.567631 | 1 | 1 | 2 | 0.625 | 7 | 0.005155 | 163.831741 | 0.000664 | 90.568672 | 0.002637 | 3.714614 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C8H17N/c1-7-5-8(2,3)9(4)6-7/h7H,5-6H2,1-4H3 | BMUNBWLLJXQTCN-UHFFFAOYSA-N | [C][C][C][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | CC1CN(C)C(C)(C)C1 | C1CCNC1 | C8H17N | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAAAAAAECAAAAAAAAAAAAAAAgAAAAAEgAACAAAAAAAAAASAAAAAAAAAAAAAAAAAAAABAAQACAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAA== | 9 | 26 | 9 | 26 | 1 | 0 | 127.139999 | 1.7366 | 3.24 | 0.478824 | 1 | 0 | 0 | 1 | 5 | 0.008694 | 107.135262 | 0.00069 | 84.196228 | 0.002107 | 3.41995 | 1,2,2,4-tetramethylpyrrolidine | 1,2,2,4-tetramethylpyrrolidine | GDB10_2.2M_Full | 0train
|
||||
InChI=1S/C8H16N2/c1-7-4-3-5-8(2,9)6-10-7/h3,5,7,10H,4,6,9H2,1-2H3 | DQIQKLZYZDDXGI-UHFFFAOYSA-N | [C][C][C][C][=C][C][Branch1][C][C][Branch1][C][N][C][N][Ring1][=Branch2] | CC1CC=CC(C)(N)CN1 | C1=CCCNCC1 | C8H16N2 | AAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAEAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAQAAAAAIAAAAAAAAAAAAAAAABAAAACAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAACgA== | 10 | 26 | 10 | 26 | 1 | 0 | 140.130005 | 0.6418 | 38.049999 | 0.484573 | 2 | 2 | 0 | 0.75 | 6 | 0.008421 | 138.193024 | 0.0006 | 107.781197 | 0.00264 | 4.651935 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H20BrN3O/c1-3-4-8(15-2)6-11-12(17)10(13)5-9(7-14)16-11/h5,8,15,17H,3-4,6-7,14H2,1-2H3 | BHEULUDPKGBETE-UHFFFAOYSA-N | [C][C][C][C][Branch2][Ring1][C][C][C][=N][C][Branch1][Ring1][C][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][O][N][C] | CCCC(CC1=NC(CN)=CC(Br)=C1O)NC | c1ccncc1 | C12H20BrN3O | AgAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAQAAAAAAAAAIAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAIAAAAAEAEIACAAEAAABIAADAACAAAAAAgAAACAAAAAAAAAAAAgAIAAAAAAAAAAAgAAAAIAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAACAAAAAAAAAAAAAAAAAAAAQAAAAAAAAABAAAQAAgAAAAgAAAggAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 37 | 17 | 37 | 1 | 1 | 301.079987 | 1.939 | 71.169998 | 0.750807 | 4 | 3 | 6 | 0.583333 | 13 | 0.022353 | 371.013519 | 0.000952 | 202.683609 | 0.006738 | 3.431538 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C25H48O2Si2/c1-24-15-13-19(26-28(3,4)5)17-18(24)9-10-20-21-11-12-23(27-29(6,7)8)25(21,2)16-14-22(20)24/h18-23H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,23-,24-,25-/m0/s1 | KBSHKNYEUGMMDQ-KFGZADJESA-N | [C][C@][C][C][C@@H1][Branch1][#Branch2][O][Si][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][O][C][C][C@@H1][C@@H1][Ring1][#C][C][C][C@][Branch1][C][C][C@@H1][Branch1][#Branch2][O][Si][Branch1][C][C][Branch1][C][C][C][C][C][C@@H1][Ring1][#C][Ring1][O] | C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12 | C1CCC2C(C1)CCC1C3CCCC3CCC21 | C25H48O2Si2 | AAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAIAQAAAAAAAAAAAAAAAAAAAgAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAEAAACAAAABAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAEACAAAAAAAAAARAAAgAAAAAEiAAAAAAAAAAEAAAgASAAAAAAAABAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAIAAAQAACAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAEAAAAAAA== | 29 | 77 | 32 | 80 | 4 | 0 | 436.320007 | 7.4693 | 18.459999 | 0.425421 | 2 | 0 | 4 | 1 | 11 | 30,344.064453 | 608.925049 | 0.002393 | 397.097748 | 0.019229 | 4.488618 | [(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane;[(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethyl-silane | [(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane | NIST_Full | 0train
|
||||
InChI=1S/C8H9NO/c1-6-2-3-7-4-9-5-8(7)10-6/h4-5,9H,1-3H2 | NQJZIRBLECCUIV-UHFFFAOYSA-N | [C][=C][C][C][C][=C][N][C][=C][Ring1][Branch1][O][Ring1][=Branch2] | C=C1CCC2=CNC=C2O1 | C=C1CCc2c[nH]cc2O1 | C8H9NO | AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAEAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAACAAAAAAAAAAAAABAAAAQAAAAAAAAAAAAAAABAABAAAAAAAAAAAABAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAJAAAAAAAAAAASAAAAAAAAAAAQAAAAAAAAAggAAAAIgAAAAAAAAAAAAAAAAAAAAEA== | 10 | 19 | 11 | 20 | 2 | 1 | 135.070007 | 1.8534 | 25.02 | 0.576625 | 1 | 1 | 0 | 0.25 | 7 | 0.009255 | 261.976227 | 0.000687 | 131.307266 | 0.002867 | 3.93982 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C3H5N5O2/c1-2-3(8(9)10)7(4)6-5-2/h4H2,1H3 | HGSARGSRNNULDY-UHFFFAOYSA-N | [C][C][=C][Branch1][=Branch2][N][Branch1][C][N][N][=N][Ring1][=Branch1][N+1][Branch1][C][O-1][=O] | CC1=C(N(N)N=N1)[N+]([O-])=O | c1c[nH]nn1 | C3H5N5O2 | AAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAABAAAAAAAAAAIAAAAAAIAAAAAAAAAAABAAAAAAAAAAAAAAACAAAAAAAAAAAEAAAAAEAAAAgAAAEAAAAAAAAAAABQIAAAIAAAAAAAAAAAAAAAAAAAAAAAEAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAABAAAAAAAAAA== | 10 | 15 | 10 | 15 | 1 | 1 | 143.039993 | -0.79148 | 99.870003 | 0.31511 | 6 | 1 | 1 | 0.333333 | 9 | 0.421767 | 246.356827 | 0.000872 | 133.966263 | 0.002706 | 3.563697 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H14O2/c1-8(4-3-6-9)5-7-10-2/h8-9H,5-7H2,1-2H3 | ZZZPTBGQYUFWPC-UHFFFAOYSA-N | [C][O][C][C][C][Branch1][C][C][C][#C][C][O] | COCCC(C)C#CCO | C8H14O2 | AiCAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAgAAAAAAAAAAAAAAAIAAAAAAAABACQAAAAAAAIAAAAAAAAAIAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAgAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 9 | 23 | 0 | 0 | 142.100006 | 0.6547 | 29.459999 | 0.58631 | 2 | 1 | 3 | 0.75 | 7 | 0.357533 | 120.95462 | 0.000779 | 82.264664 | 0.002656 | 3.436208 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C12H22N2O3/c1-5-8-10(14-4)9(17-7-13)6-16-11(15)12(8,2)3/h7-10,13-14H,5-6H2,1-4H3 | ADBNRUPQSOVMFP-UHFFFAOYSA-N | [C][C][C][C][Branch1][Ring1][N][C][C][Branch1][=C][C][O][C][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][C][C][C][O][C][=N] | CCC1C(NC)C(COC(=O)C1(C)C)OC=N | O=C1CCCCCO1 | C12H22N2O3 | AAAAAAAAAAAQAAEAAAAAAAAAAAAAAAAQAgAAAAAAAAAAAAAAQAAAFQAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAAAAAAAAAgAAAAACAAAAABAEAAADAAAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAgAAAAQAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAAAAAAAADQAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAgABAAAAAAAAACAEAAAAAAACAAAAAAAABAA== | 17 | 39 | 17 | 39 | 1 | 0 | 242.160004 | 1.17587 | 71.410004 | 0.440914 | 5 | 2 | 4 | 0.833333 | 11 | 0.142447 | 291.475342 | 0.001039 | 193.065399 | 0.0061 | 4.77251 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H9NO3/c1-5(6-3-9-6)2-7-10-4-8/h2,4-6H,3H2,1H3 | AAMSNXMPVKZGJQ-UHFFFAOYSA-N | [C][C][Branch1][=Branch1][C][=N][O][C][=O][C][C][O][Ring1][Ring1] | CC(C=NOC=O)C1CO1 | C1CO1 | C6H9NO3 | AgAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAADAAAAAIAAAAAAAAAAAAAQQAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAQgAgAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAACAAAAAIAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAACA== | 10 | 19 | 10 | 19 | 1 | 0 | 143.059998 | 0.1801 | 51.189999 | 0.185319 | 4 | 0 | 4 | 0.666667 | 8 | 0.004652 | 141.92836 | 0.000634 | 141.405258 | 0.002749 | 4.96195 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H20N2O3/c1-10(2)3-8-11(13,6-14)7(10)4-16-9(12)5-15-8/h7-8,12,14H,3-6,13H2,1-2H3 | ZZMSCQQSMMBQMZ-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][C][O][C][C][=Branch1][C][=N][O][C][C][Ring1][O][C][Ring1][=Branch2][Branch1][C][N][C][O] | CC1(C)CC2OCC(=N)OCC1C2(N)CO | N=C1COC2CCC(CO1)C2 | C11H20N2O3 | AAAAAAAAAAAAAAEAAAAAAFAAAAAAAAAAAEAAQAgAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAIAIABAAAAAAAAAAAAAAAAIAAAAAAKAAAAAAAEAgAAAAAQAAAAAAAAAAAAAAIQAAAAAQAAAAAAAAAAAAEAAAAAAAAAAACAAAAgAAAAAEgAAAAAAAAAAAAAYAAAIAAAAAAAAAAEAAAAABAAAAAAAAAAAAAAAABQAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAACAA== | 16 | 36 | 17 | 37 | 2 | 0 | 228.149994 | 0.11497 | 88.559998 | 0.594272 | 5 | 3 | 1 | 0.909091 | 10 | 0.665939 | 305.604797 | 0.001033 | 201.401993 | 0.005692 | 5.741614 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H8N2O/c1-2-4-5(3-1)7-6(4)8-10-9-7/h4-5H,1-3H2 | CXHOAXWKZGKNPM-UHFFFAOYSA-N | [C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][=N][O][N][=C][Ring1][Branch2][Ring1][Branch1] | C1CC2C(C1)C1=NON=C21 | C1CC2c3nonc3C2C1 | C7H8N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAEAAAAACAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgQAAAAgAAAAAAAAAAAAgAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 18 | 12 | 20 | 3 | 1 | 136.059998 | 1.4343 | 38.919998 | 0.541239 | 3 | 0 | 0 | 0.714286 | 6 | 0.035392 | 243.824753 | 0.000792 | 63.686455 | 0.002073 | 4.109271 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H17NO/c1-4-7(2)8(3)10-6-5-9/h8H,2,4-6,9H2,1,3H3 | SWSWCHZSGDNRGO-UHFFFAOYSA-N | [C][C][C][=Branch1][C][=C][C][Branch1][C][C][O][C][C][N] | CCC(=C)C(C)OCCN | C8H17NO | AiAAAAAAAAAAAAEAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAIQAAAEAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAACAAAAAAEAAAAAAQAAAAIAAAAAAAAAAAAAAAAQAAAAAAAAAAAAgAAAAAEAAAAAAAgAAAAAAAAAAAAAIAAAIAAAAAAAAAAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 27 | 9 | 26 | 0 | 0 | 143.130005 | 1.3164 | 35.25 | 0.58894 | 2 | 1 | 5 | 0.75 | 7 | 0.50284 | 101.43071 | 0.000795 | 89.493484 | 0.002673 | 3.607636 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H13N3/c1-5(7(8)9)6(2)10-3-4-10/h3-4H2,1-2H3,(H3,8,9) | NMBWIVZPRZKDMO-UHFFFAOYSA-N | [C][C][Branch1][=Branch1][N][C][C][Ring1][Ring1][=C][Branch1][C][C][C][Branch1][C][N][=N] | CC(N1CC1)=C(C)C(N)=N | C1CN1 | C7H13N3 | AgAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQEAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAAQAAAAAAAAAAAAIAAAAAAgAAAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAACAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 139.110001 | 0.53187 | 52.880001 | 0.332938 | 2 | 2 | 2 | 0.571429 | 7 | 0.005981 | 189.027893 | 0.00071 | 94.915276 | 0.002531 | 3.324532 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H10N2/c1-5-8(4)6(2)9-7(3)10-8/h1H,2H2,3-4H3,(H,9,10) | YULXGBKIJXIDEF-UHFFFAOYSA-N | [C][C][=N][C][=Branch1][C][=C][C][Branch1][C][C][Branch1][Ring2][N][Ring1][#Branch1][C][#C] | CC1=NC(=C)C(C)(N1)C#C | C=C1CNC=N1 | C8H10N2 | AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAgCJAAAQgAAEAACAAAAAAAAAAAEgAAAAAAABQAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 134.080002 | 0.9136 | 24.389999 | 0.489234 | 2 | 1 | 0 | 0.375 | 7 | 0.005685 | 244.473434 | 0.00071 | 127.500237 | 0.002707 | 4.959255 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H9I/c7-6-4-2-1-3-5-6/h4H,1-3,5H2 | CAROGICRCNKEOD-UHFFFAOYSA-N | [I][C][=C][C][C][C][C][Ring1][=Branch1] | IC1=CCCCC1 | C1=CCCCC1 | C6H9I | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAgCAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAgAIAAQAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAgAA== | 7 | 16 | 7 | 16 | 1 | 0 | 207.970001 | 2.8793 | 0 | 0.536632 | 0 | 0 | 0 | 0.666667 | 5 | 0.255728 | 84.180809 | 0.000782 | 49.784634 | 0.001848 | 3.23131 | 1-Iodocyclohexene;1-Iodocyclohexene;Cyclohexene, 1-iodo- | 1-Iodocyclohexene | NIST_Full | 0train
|
||||
InChI=1S/C13H16O2/c1-3-4-12-9-10(2)13-6-5-11(15-12)7-8-14-13/h5-6,9,11-13H,7-8H2,1-2H3 | CCUGFSSCBDXAFI-UHFFFAOYSA-N | [C][C][#C][C][O][C][C][C][O][C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][N] | CC#CC1OC2CCOC(C=C2)C(C)=C1 | C1=CC2C=CC(CCO2)OC1 | C13H16O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAgAAAACAIgAAAAAAAEABAAAAAAAAAAAAAAAAAAAAAQAAAEAAAAEAAAAAQAAQEAAAEAAAAAAAAIAAAgAAAAAAgAACAAAAAAEAAAAAAAEAAAAAAAAgAAAAAAAAAAABAAAIAAAAAAAAJAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAgAAAAAAAAAAAAAAAAAQAA== | 15 | 31 | 16 | 32 | 2 | 0 | 204.119995 | 2.0685 | 18.459999 | 0.444009 | 2 | 0 | 0 | 0.538462 | 8 | 0.093546 | 343.282806 | 0.000983 | 164.718796 | 0.005436 | 5.84019 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C13H21N3O/c1-2-13-8-9(4-3-5-16-13)11(17)10(13)12-14-6-7-15-12/h9-10,16H,2-8H2,1H3,(H,14,15) | ABOFLYNVLSJQGE-UHFFFAOYSA-N | [C][C][C][C][C][Branch1][#Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=N][C][C][N][Ring1][Branch1] | CCC12CC(CCCN1)C(=O)C2C1=NCCN1 | O=C1C2CCCNC(C2)C1C1=NCCN1 | C13H21N3O | AIAAAAAAAAAIAAECAAAAAAQIAAAAAAAAAAAAAAAAAAAAAAAAQAACBgAAAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAAAgAAAAAAAAABAAAAAAAAAAAAAAQAAAAAAAAACAAAAAEAAAAAAEAAAAAAAAAgQAAAQEhAAAAAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAIAAAgAAAABAAAAAABAAAAAAAIAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAACAAAAAAAAAAAEAAAAAAA== | 17 | 38 | 19 | 40 | 3 | 0 | 235.169998 | 0.7255 | 53.490002 | 0.74151 | 4 | 2 | 2 | 0.846154 | 10 | 1.982446 | 365.676086 | 0.001253 | 204.88269 | 0.007411 | 5.330209 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C14H22N2O/c1-9-6-12-14(3)10(7-15)11(8-16-14)13(9,2)4-5-17-12/h9-12,16H,4-6,8H2,1-3H3 | AEEVOKITKNRZOV-UHFFFAOYSA-N | [C][C][C][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][N][C][Ring1][#Branch2][Branch1][C][C][C][Ring1][=Branch1][C][#N] | CC1CC2OCCC1(C)C1CNC2(C)C1C#N | C1CC2CCC(O1)C1CC2CN1 | C14H22N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEABAAAAAIAAAAAAAAAAAAAAAAAAAQAAAAEABAAAAAQAAIAAAAAAAABAAAQAAAAAABQAAAAAAAAAAEAAAEAAAACAAAAAAQgACAAAEgAAAAAAAAQAAAAIAAQAAAAAAAAAAAAAAAAABAAQECAAAAAAAAAABAABAAAABAAAAAAAACAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAQAAA== | 17 | 39 | 19 | 41 | 3 | 0 | 234.169998 | 1.93928 | 45.049999 | 0.696412 | 3 | 1 | 0 | 0.928571 | 9 | 6.340652 | 376.908722 | 0.001092 | 195.215775 | 0.006887 | 6.22674 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C9H9N3O3S2/c1-4-7(5-2-11-16-8(5)10)17(14,15)6-3-12(6)9(4)13/h2,6H,3,10H2,1H3 | VKCKSDXYTBAXLE-UHFFFAOYSA-N | [C][C][=C][Branch1][O][C][=C][Branch1][C][N][S][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Ring1][Ring1][C][Ring1][#C][=O] | CC1=C(C2=C(N)SN=C2)S(=O)(=O)C2CN2C1=O | O=C1C=C(c2cnsc2)S(=O)(=O)C2CN12 | C9H9N3O3S2 | AAAAAAAAAAAAABAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAABAAEEAAAAAAAAAAAAAiAAAAAAAARgAAAAAAABQAAAAAAAAAAABAAACBAAAAAAAIAIAAAAAAAAAAAAAAAAEAAAAIAAAAAAAECAAEAAAAAAAAAAAAgBAQAAAgAAACAAAAAACAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAABAAAAAAAAAAAAACAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 26 | 19 | 28 | 3 | 1 | 271.01001 | 0.053 | 93.129997 | 0.728587 | 6 | 1 | 1 | 0.333333 | 15 | 0.072283 | 658.780884 | 0.001093 | 289.490448 | 0.006635 | 4.459907 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C13H25N3O/c1-8(9(2)14)11-6-10-7-13(11,17)5-3-4-12(15)16-10/h8-11,17H,3-7,14H2,1-2H3,(H2,15,16) | UDXAPSYMJBGODP-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][Branch1][C][O][C][C][C][C][Branch1][C][N][=N][Ring1][#Branch2] | CC(N)C(C)C1CC2CC1(O)CCCC(N)=N2 | C1=NC2CCC(CCC1)C2 | C13H25N3O | AgEAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAAAAAAAAAAECAAAAAAAABAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgAABAAAAAAAAAAAAAAAEAIAAAAAAAAAAAAAgAAAAAEAAAAAAAAAAAAAAAAgQAAgAEgAAAAAAAAAAAAAABAQIAAAAAAAAAQAAAAAAAAAQAAAAAAAAAAAAAJAAAAAAAAAAAAACAAAAAAIAAAAACAgAAAAAAAAIAAAAAAAAAAAAAAAAAiAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAA== | 17 | 42 | 18 | 43 | 2 | 0 | 239.199997 | 1.0205 | 84.629997 | 0.672347 | 4 | 3 | 2 | 0.923077 | 9 | 1.409474 | 305.039703 | 0.001164 | 184.274673 | 0.006804 | 5.681883 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C12H23N5/c1-4-14-9-16-11-8-12(3,17-10(2)13)6-5-7-15-11/h9H,4-8H2,1-3H3,(H2,13,17)(H,14,15,16) | WNRPGDCWKBRWTJ-UHFFFAOYSA-N | [C][C][N][=C][N][C][=N][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][N][=C][Branch1][C][C][N] | CCN=CNC1=NCCCC(C)(C1)N=C(C)N | C1=NCCCCC1 | C12H23N5 | AAIAAAAAAQAAAAEAAAABAAAQAAAAAAAgAAAAAAAAAAAAAAAAQAAAAgCAAAAAgAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAUAAAAAAAAAAAAIBAAAAAIAAACEAAAAAAAIAAAAAAAAAAAAACIAAAAGAAEAAAAAAAAAAAAAIQAAAAEgAAAEAAAAAAAAAAAQQIAAAAIAAAAAAAAAAABAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAEAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAEAAAA== | 17 | 40 | 17 | 40 | 1 | 0 | 237.199997 | 1.3424 | 75.129997 | 0.573917 | 3 | 2 | 3 | 0.75 | 10 | 0.173896 | 320.857666 | 0.001175 | 206.814255 | 0.007182 | 4.611595 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H11N3O/c1-7(5(6)9)8-3-2-4-8/h2-4H2,1H3,(H2,6,9) | TZIIYQVDIWUQLK-UHFFFAOYSA-N | [C][N][Branch1][#Branch1][N][C][C][C][Ring1][Ring2][C][Branch1][C][N][=O] | CN(N1CCC1)C(N)=O | C1CNC1 | C5H11N3O | AAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAACAAAAAECAAAAAAAAAAAAAAAAQAAAAAgAACAAAAAAAAAABAAwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 9 | 20 | 9 | 20 | 1 | 0 | 129.089996 | -0.3824 | 49.57 | 0.524234 | 2 | 1 | 1 | 0.8 | 7 | 0.004966 | 121.371513 | 0.00069 | 105.88269 | 0.00223 | 2.973473 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H10N2O/c8-6-4-10-7(6)2-1-5-3-9-5/h5-7,9H,3-4,8H2 | YKRYGIGJLYQZFC-UHFFFAOYSA-N | [N][C][C][O][C][Ring1][Ring2][C][#C][C][C][N][Ring1][Ring1] | NC1COC1C#CC1CN1 | C(#CC1CCO1)C1CN1 | C7H10N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAEABAAAAAAAAAASAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAACAAQAAAAAAIAMAAAAACAAAAAABAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 11 | 21 | 2 | 0 | 138.080002 | -1.3123 | 57.189999 | 0.322527 | 3 | 2 | 0 | 0.714286 | 7 | 0.008681 | 189.518127 | 0.000711 | 136.800751 | 0.002913 | 5.311789 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H19N3O2/c1-8(14)12-6-10(2,4-5-17-12)15-9(16)11(12,3)7-13/h8H,4-6,14H2,1-3H3,(H,15,16) | HVUFQSJYYLUTFQ-UHFFFAOYSA-N | [C][C][Branch1][C][N][C][C][C][Branch1][C][C][Branch1][=Branch1][C][C][O][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring1][O][Branch1][C][C][C][#N] | CC(N)C12CC(C)(CCO1)NC(=O)C2(C)C#N | O=C1CC2CC(CCO2)N1 | C12H19N3O2 | AgAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAgAAAAAAAAAgAAABAEABAAAAAACAAAAAAAAAABEAAAAAAAAAABAAAAQAAAAAEAAAEAAAAAAAAAAAAIAAAAAEgAAAAAAAAQAAAABAAQIAAAAAAAAAAAAAAAABAAAAAAAAAQAAAAAABABAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAAAACAAAAAAAEAAgAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAIAAAAIAAAAAAA== | 17 | 36 | 18 | 37 | 2 | 0 | 237.149994 | 0.30118 | 88.139999 | 0.686283 | 4 | 2 | 1 | 0.833333 | 10 | 1.129383 | 414.46402 | 0.001129 | 231.104752 | 0.006721 | 5.965279 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H12O2/c1-2-8-4-3-5-10-7(8)6(8)9/h2,6-7,9H,1,3-5H2 | ZLDSIUDWQVKLCZ-UHFFFAOYSA-N | [O][C][C][O][C][C][C][C][Ring1][#Branch1][Ring1][=Branch1][C][=C] | OC1C2OCCCC12C=C | C1COC2CC2C1 | C8H12O2 | AAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAgAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAEAAAEAAAEAAAAAAAAAAAAgQAAIAEAAAAAAAAAACAAAAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAABAAAAAAAACAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAABAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 11 | 23 | 2 | 0 | 140.080002 | 0.7123 | 29.459999 | 0.543488 | 2 | 1 | 1 | 0.75 | 6 | 0.577317 | 166.640533 | 0.000817 | 112.699249 | 0.002834 | 4.545819 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H9NO2/c1-2-7(5-8)3-6-4-9-6/h2,5-6H,1,3-4H2 | IZILSFNUCMCDJE-UHFFFAOYSA-N | [C][=C][N][Branch1][#Branch1][C][C][C][O][Ring1][Ring1][C][=O] | C=CN(CC1CO1)C=O | C1CO1 | C6H9NO2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAABAEAAABAAAAAAAAAAAAAAAAAAAQAAAAEAAAAAAACAAAAAEAAAIAAAAAAAAAQAAgAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABAAACAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAQAAAAAAACACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAgAAAAAA== | 9 | 18 | 9 | 18 | 1 | 0 | 127.059998 | -0.0129 | 32.84 | 0.392706 | 2 | 0 | 4 | 0.5 | 8 | 0.004287 | 112.226265 | 0.000644 | 129.310516 | 0.002373 | 4.267112 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H9N3/c1-4-5-2-7(4,3-8)6(9)10-5/h4-5H,2H2,1H3,(H2,9,10) | SIZVVUFRGSGDCZ-UHFFFAOYSA-N | [C][C][C][C][C][Ring1][Ring2][Branch1][Ring1][C][#N][C][=Branch1][C][=N][N][Ring1][Branch2] | CC1C2CC1(C#N)C(=N)N2 | N=C1NC2CC1C2 | C7H9N3 | AAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAABAAAAAAAAACAAAAAAAAAhAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAABAEgAAAAAAAAQAAAAAAAAAAAAAAACAAAAAAAAAAAAAACAAAAAAAAAAABIBAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAIAAACAAAAAAAAAgAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAA== | 10 | 19 | 11 | 20 | 3 | 0 | 135.080002 | 0.48525 | 59.669998 | 0.507347 | 2 | 2 | 0 | 0.714286 | 7 | 0.014906 | 239.725998 | 0.000766 | 124.01001 | 0.00285 | 5.999848 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H14O2/c1-5-7-4-6(2-3-9)8(5)10-7/h5-9H,2-4H2,1H3 | JBEZUKCZDPMGDZ-UHFFFAOYSA-N | [C][C][C][C][C][Branch1][Ring2][C][C][O][C][Ring1][Branch2][O][Ring1][Branch2] | CC1C2CC(CCO)C1O2 | C1CC2CC1O2 | C8H14O2 | AAAAAIAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAYAQAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAACAAAEAAAAgAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAwAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAACAAAAAAAgAAAAAAAAAAAAAAAAACAA== | 10 | 24 | 11 | 25 | 3 | 0 | 142.100006 | 0.7922 | 29.459999 | 0.617406 | 2 | 1 | 2 | 1 | 5 | 0.018971 | 135.219284 | 0.000713 | 110.039101 | 0.002879 | 4.885613 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H8N2O2/c9-8-6-5-4(3-7-6)1-2-10-5/h3,5,9H,1-2H2,(H,7,8) | CFHDXMQESTWOHB-UHFFFAOYSA-N | [O][N][=C][N][C][=C][C][C][O][C][Ring1][Branch2][Ring1][Branch1] | ON=C1NC=C2CCOC12 | N=C1NC=C2CCOC12 | C6H8N2O2 | AAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgCAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAEAAAAAAAAIQAAAAAAAAAAAAAABAAAEAAAEAAAAAAAAAAAAgAAAAAIAAAAAAAAAQAAAAAAAAAAAAAAAAgAAAAAAAAgAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAQAAAAAAAAAAAAAAAIAQACAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 18 | 11 | 19 | 2 | 0 | 140.059998 | 0.0501 | 53.849998 | 0.368997 | 3 | 2 | 0 | 0.5 | 9 | 0.005432 | 209.79335 | 0.000716 | 144.918533 | 0.002823 | 4.836724 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H10N2O2/c1-6(7,4-9)5-8-2-3-10-5/h2-3,9H,4,7H2,1H3 | WIXULJCJOCAWST-UHFFFAOYSA-N | [C][C][Branch1][C][N][Branch1][Ring1][C][O][C][=N][C][=C][O][Ring1][Branch1] | CC(N)(CO)C1=NC=CO1 | c1cocn1 | C6H10N2O2 | AAAAAAAAAAAAAAEAQAAMAAAAAAAAAAAAAAAAQAIAAAAAAAAAQAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAEACAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAgAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 1 | 142.070007 | -0.1592 | 72.279999 | 0.601487 | 4 | 2 | 2 | 0.5 | 8 | 0.004994 | 193.522552 | 0.00071 | 133.781189 | 0.002638 | 3.844726 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H11N3O2/c1-3-4(2-6)10-8-5(9)7-3/h3-4H,2,6H2,1H3,(H2,7,8,9) | ISNZIJPQORMONK-UHFFFAOYSA-N | [C][C][N][C][=Branch1][C][=O][N][O][C][Ring1][#Branch1][C][N] | CC1NC(=O)NOC1CN | O=C1NCCON1 | C5H11N3O2 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAgAAAAAAgAAAAAAgAAAQAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAABAAAAAAAABAAEAAAAACAAAAAQAAAAAAAAAAAAAIAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAIAAAAAAAAQAAAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 145.089996 | -1.0534 | 76.379997 | 0.440209 | 3 | 3 | 1 | 0.8 | 8 | 0.004796 | 147.828491 | 0.000686 | 159.902237 | 0.002731 | 4.536965 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H18N4O/c1-8(5-13)16-6-9(7-17)11-4-10(16)2-3-15-12(11)14/h7-11H,2-4,6H2,1H3,(H2,14,15) | NSQZGHAYJFRQOL-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][#N][N][C][C][Branch1][Ring1][C][=O][C][C][C][Ring1][Branch2][C][C][N][C][Ring1][#Branch1][=N] | CC(C#N)N1CC(C=O)C2CC1CCNC2=N | N=C1NCCC2CC1CCN2 | C12H18N4O | AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAgAIAAACAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAABABAAAAAAAAIAAAAAABAAAAAAAAAgAAAAAAAAAAAAECAAAAAAAAAAAAQAAgAAAABIgAAAAAAAAQAAAEAAAAAAAACCAAAAAAAgAABAAAQAAAAIAAAAAAAAhAFAAAAAAAAAgAgAAAAAAAAAAABAAAAAAAAAAAACAAAAAAAAACAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAgEAAAAAEAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 35 | 18 | 36 | 2 | 0 | 234.149994 | 0.37465 | 79.980003 | 0.676649 | 4 | 2 | 2 | 0.75 | 9 | 0.316902 | 362.007355 | 0.001197 | 215.2258 | 0.006799 | 5.671756 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H12N2O/c1-9-5-6(10)3-2-4-7(9)8/h2-3,6,8,10H,4-5H2,1H3 | QOAULSSUCQUFNK-UHFFFAOYSA-N | [C][N][C][C][Branch1][C][O][C][=C][C][C][Ring1][Branch2][=N] | CN1CC(O)C=CCC1=N | N=C1CC=CCCN1 | C7H12N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAIAACAAAAAAAAAAAAAAAAECAACAAAAAAAAAAAAgAAAAAAgAACAAAAAAAAQACAAAAAAAAAAAAAAAAAAIAAIAAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAACgAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 140.089996 | 0.21627 | 47.32 | 0.472615 | 2 | 2 | 0 | 0.571429 | 7 | 0.005034 | 164.989044 | 0.000667 | 117.104752 | 0.002648 | 4.355552 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H19N/c1-4-8(2)9(3)6-5-7-10/h6,8H,4-5,7,10H2,1-3H3 | OQYWYRFMDWKKSE-UHFFFAOYSA-N | [C][C][C][Branch1][C][C][C][Branch1][C][C][=C][C][C][N] | CCC(C)C(C)=CCCN | C9H19N | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAAgAAAAAACAAAAAACAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgCAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAACAAAAAAAAAAABAAAAAAEAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 29 | 9 | 28 | 0 | 0 | 141.149994 | 2.3276 | 26.02 | 0.59735 | 1 | 1 | 4 | 0.777778 | 6 | 0.005255 | 105.295891 | 0.000591 | 64.568672 | 0.002593 | 3.460846 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H11NO2/c1-8-7-2-5(3-7)4-10-6(7)9/h5,8H,2-4H2,1H3 | FYMUGGZYGLBTMN-UHFFFAOYSA-N | [C][N][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][O][C][Ring1][#Branch1][=O] | CNC12CC(C1)COC2=O | O=C1OCC2CC1C2 | C7H11NO2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAABAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAgAAAAQAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAQAAAAAAQAAAAAABAAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAABAA== | 10 | 21 | 11 | 22 | 3 | 0 | 141.080002 | -0.0886 | 38.330002 | 0.518593 | 3 | 1 | 1 | 0.857143 | 7 | 0.010528 | 172.444916 | 0.000693 | 111.967415 | 0.00261 | 4.361468 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H12N2O2/c1-7-5-8-2-6(10,3-8)4-9/h5,9-10H,2-4H2,1H3 | UNWHZOWNKRYGSG-UHFFFAOYSA-N | [C][N][=C][N][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][#Branch1] | CN=CN1CC(O)(CO)C1 | C1CNC1 | C6H12N2O2 | AAAAAAAAAIAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAgAAAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAEBAAAAACAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 144.089996 | -1.3165 | 56.060001 | 0.373273 | 3 | 2 | 2 | 0.833333 | 8 | 0.416728 | 140.683243 | 0.000735 | 107.934822 | 0.002579 | 4.150204 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H12N6OS/c1-3-4-16-8-11-6(2)7(12-8)5-10-9-13-14-15-17-9/h1,6-7H,4-5H2,2H3,(H,11,12)(H,10,13,15) | ATZPQVJUAAMWAK-UHFFFAOYSA-N | [C][C][N][=C][Branch1][=C][N][C][Ring1][Branch1][C][N][=C][N][N][=N][S][Ring1][Branch1][O][C][C][#C] | CC1N=C(NC1CN=C1NN=NS1)OCC#C | C1=NCC(CN=c2[nH]nns2)N1 | C9H12N6OS | AAAAAAAAAAAABQEAAAQAAAAAAAAAAAAAAAACAAAgAIAAAAAAACAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAgAAAAQAABBAAAAAAAAQAAAAAAAAAAAADACAAAAAIAIAAAAAAAAgAAEAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAgAAAAAAgAgAAAAAAQAAAAAEAAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAABAACAAAAAQAABAAAAgAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAgAAABAAAAABAAAAAAAAAAAAAQIAA== | 17 | 29 | 18 | 30 | 2 | 1 | 252.080002 | -0.867 | 87.550003 | 0.684756 | 7 | 2 | 3 | 0.555556 | 13 | 0.020768 | 481.329498 | 0.001176 | 247.603836 | 0.007275 | 5.436385 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H10N2O/c1-7(2-10)5-3-4(8-3)6(7)9-5/h2-6,8-9H,1H3 | OLQJPGZKBGCOMG-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][=O][C][N][C][Ring1][=Branch1][C][N][C][Ring1][=Branch1][Ring1][Ring1] | CC1(C=O)C2NC1C1NC21 | C1C2NC1C1NC21 | C7H10N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAEAAAAQAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAgAAAAAEgAAAAAAAAQAAAAAAAAQCAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAA== | 10 | 20 | 12 | 22 | 4 | 0 | 138.080002 | -1.114 | 51.040001 | 0.356501 | 3 | 2 | 1 | 0.857143 | 6 | 0.04175 | 201.651642 | 0.000785 | 91.817039 | 0.00252 | 6.238174 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 | NOEGNKMFWQHSLB-UHFFFAOYSA-N | [O][=C][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1] | O=Cc1ccc(CO)o1 | c1ccoc1 | C6H6O3 | EAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAQAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAABAAAAAAAAAAAAAAAAAAIAAAAAgAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAABAAAAAAAgEAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAA== | 9 | 15 | 9 | 15 | 1 | 1 | 126.029999 | 0.5844 | 50.439999 | 0.589595 | 3 | 1 | 2 | 0.166667 | ##TITLE=5-Hydroxymethylfurfural
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-4745
##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=67-47-0
##$NIST MASS SPEC NO=231276
##MOLFORM=C6 H6 O3
##MW=126
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=12
##LASTX=128
##FIRSTY=20
##MAXX=128
##MINX=12
##MAXY=9999
##MINY=10
##NPOINTS=79
##PEAK TABLE=(XY..XY)
12,20 13,30 14,80 15,159
16,10 17,40 18,159 24,20
25,70 26,309 27,669 28,459
29,1719 30,90 31,749 32,99
33,20 34,40 35,10 36,80
37,539 38,1019 39,3589 40,319
41,7329 42,369 43,379 44,60
45,20 48,30 49,199 50,619
51,1159 52,719 53,1459 54,99
55,229 56,30 57,10 58,20
60,20 61,40 62,40 63,20
64,10 65,40 66,179 67,199
68,369 69,3269 70,199 71,50
75,20 77,20 79,299 80,289
81,559 82,50 83,10 84,30
91,10 93,30 94,30 95,999
96,129 97,9999 98,629 99,70
108,30 109,1349 110,349 111,30
112,20 123,369 124,249 125,1459
126,7799 127,569 128,70
##END= | 6 | 0.019154 | 201.822815 | 0.000929 | 101.019547 | 0.003537 | 2.491029 | 76330-16-0;67-47-0 | 5-(hydroxymethyl)furan-2-carbaldehyde;5-(Hydroxymethyl)-2-furancarboxaldehyde;5-methylolfurfural;76330-16-0;67-47-0;SBB004259;CCRIS 3160;5-Hydroxymethyl-2-furaldehyde;5-Hydroxymethylfurfural;C11101;HMF;InChI=1/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H;5-(Hydroxymethyl)-2-furfuraldehyde;ICCB3_000133;5-(Hyddroxymethyl)furfurole;5-(Hydroxymethyl)-2-furancarboxaldehyde;5-18-01-00130 (Beilstein Handbook Reference);2-Furaldehyde, 5-(hydroxymethyl)-;2-Furancarboxaldehyde, 5-(hydroxymethyl)-;5-(Hydroxymethyl)-2-furaldehyde;5-(Hydroxymethyl)-2-furancarbonal;5-(Hydroxymethyl)-2-furfural;2-Hydroxymethyl-5-furfural;5-(Hydroxymethyl)furfural;5-Hydroxymethyl-2-formylfuran;5-Hydroxymethylfuraldehyde;5-Hydroxymethylfuran-2-aldehyde;5-Oxymethylfurfurole;Hydroxymethylfurfurole;NSC40738;Hydroxymethylfurfuralaldehyde;Hydroxymethylfurfuraldehyde;NSC 40738;EINECS 200-654-9;Hydroxymethylfurfural;H40807_ALDRICH;5-Hydroxymethyl furaldehyde;5-Hydroxymethyl-2-furancarboxaldehyde;55690_FLUKA;ZINC00900788;BRN 0110889;W501808_ALDRICH;CBiol_000485;NCGC00091513-01 | 5-(hydroxymethyl)furan-2-carbaldehyde | NIST_Full | 0train
|
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