inchi
stringlengths 10
325
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stringlengths 27
27
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stringlengths 3
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320
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296
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stringlengths 344
344
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int32 1
100
⌀ | num_atoms_all
int32 1
302
⌀ | num_bonds
int32 0
99
⌀ | num_bonds_all
int32 0
301
⌀ | num_rings
int32 0
12
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int32 0
7
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float32 1.01
1.66k
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float32 -27.34
39.3
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float32 0
416
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float32 0.03
0.95
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int32 0
21
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int32 0
13
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int32 0
97
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float32 0
1
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stringlengths 0
3.51k
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int32 -1
24
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float32 0
795k
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stringlengths 0
438
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stringlengths 0
6.97k
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stringlengths 0
304
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stringclasses 18
values | meta_origin
stringclasses 42
values | meta_reference
stringclasses 21
values | split
class label 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C11H24N4O2/c1-2-7-5-9(13)8(6-16)10(11(14)15-7)17-4-3-12/h7-10,16H,2-6,12-13H2,1H3,(H2,14,15) | KFJRPBIHNORGKS-UHFFFAOYSA-N | [C][C][C][C][C][Branch1][C][N][C][Branch1][Ring1][C][O][C][Branch1][Branch1][O][C][C][N][C][Branch1][C][N][=N][Ring1][#C] | CCC1CC(N)C(CO)C(OCCN)C(N)=N1 | C1=NCCCCC1 | C11H24N4O2 | gCAAAAAACAAAAAEAAAQAAAAAAAAAAAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAgBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAEAAAAAAAAAAAIAggAAAAiAAAAAAAAAAAEAAAAAAAAAgAAAAAAgAAAAAAgAAAAAAAAAAAAAAIAAIAAAAAAAAAAAABAAAAAAQAAAABAAAAAAAABAAAAAAAAAAAEACAAAAAAAAEAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAACAIAAAAACAAA== | 17 | 41 | 17 | 41 | 1 | 0 | 244.190002 | -1.1944 | 119.879997 | 0.484292 | 6 | 4 | 5 | 0.909091 | 10 | 0.103957 | 249.625931 | 0.001048 | 198.013275 | 0.006466 | 4.680556 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H12N2O/c1-5-3-10-4-6(8-5)7-2-9(1)7/h5-8H,1-4H2 | DGORWHZCTFNBOS-UHFFFAOYSA-N | [C][C][C][C][O][C][C][Branch1][#Branch1][C][N][Ring1][=Branch2][Ring1][Branch2][N][Ring1][Branch2] | C1C2C3COCC(CN12)N3 | C1OCC2NC1CN1CC21 | C7H12N2O | AAAAAAAAAAACAAAAAAAAAEAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAABAIAAAAAAAAIAAAAAgAAAAAAAEAAAAAAAAEAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAQgAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAIAAAQAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 12 | 24 | 3 | 0 | 140.089996 | -0.9588 | 24.27 | 0.438566 | 3 | 1 | 0 | 1 | 5 | 0.022468 | 161.685089 | 0.000736 | 155.784454 | 0.002988 | 5.544319 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H10N2O2/c7-5-4-10-8-3-1-2-6(5)9/h1-3,5-6,9H,4,7H2 | SVYKHRVPWXATHA-UHFFFAOYSA-N | [N][C][C][O][N][=C][C][=C][C][Ring1][Branch2][O] | NC1CON=CC=CC1O | C1=CCCCON=C1 | C6H10N2O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAgAAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABIAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAIABAAAAAAAAAABAIAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAQAAgAAAAAACAAAAAAAAAAAAAACAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 142.070007 | -0.7532 | 67.839996 | 0.467168 | 4 | 2 | 0 | 0.5 | 8 | 0.004641 | 155.826813 | 0.000647 | 138.464157 | 0.002706 | 4.906236 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C13H24Cl2O2/c1-2-3-4-5-6-7-8-9-12(15)10-13(16)17-11-14/h12H,2-11H2,1H3 | GQHFPKLBEGPYQL-UHFFFAOYSA-N | [C][C][C][C][C][C][C][C][C][C][Branch1][C][Cl][C][C][=Branch1][C][=O][O][C][Cl] | CCCCCCCCCC(Cl)CC(=O)OCCl | C13H24Cl2O2 | AgAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAAAACAAAAAAAAIAAAAAAAABIAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAQAAAAAAAAAAAgAAAAAAIAAAAIAAAAAAAAAAAAAAAAAAAAAAAAgEIAAAAAAAAAAAAAAEAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACACAAAAIAABACAAAAAAAAAAAAAAAAIAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAA== | 17 | 41 | 16 | 40 | 0 | 0 | 282.119995 | 4.8641 | 26.299999 | 0.307195 | 2 | 0 | 11 | 0.923077 | 10 | 0.46058 | 186.25827 | 0.000988 | 152.248962 | 0.007061 | 2.998079 | 3-chlorododecanoic acid chloromethyl ester;3-chlorolauric acid chloromethyl ester;Chloromethyl 3-chlorododecanoate;3-Chlorododecanoic acid, chloromethyl ester | NIST_Full | 0train
|
||||||
InChI=1S/C20H36/c1-17(2,3)15(18(4,5)6)13-14-16(19(7,8)9)20(10,11)12/h1-12H3 | GWTPCVHMFPNIJI-UHFFFAOYSA-N | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch2][Ring1][=Branch1][=C][=C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C] | CC(C)(C)C(=C=C=C(C(C)(C)C)C(C)(C)C)C(C)(C)C | C20H36 | AAAAAAAAAAAAAAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAABAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 20 | 56 | 19 | 55 | 0 | 0 | 276.279999 | 6.7776 | 0 | 0.427802 | 0 | 0 | 0 | 0.8 | 6 | 6.051447 | 356.227692 | 0.001161 | 44 | 0.004677 | 3.274067 | 33512-45-7 | 3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,4,5-triene;3,6-ditert-butyl-2,2,7,7-tetramethyl-octa-3,4,5-triene;33512-45-7;3,4,5-Octatriene, bis(1,1-dimethylethyl)-2,2,7,7-tetramethyl- | 3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,4,5-triene | NIST_Full | 0train
|
||||
InChI=1S/C12H19N3O2/c1-5-3-7-8(4-13)9(6(2)10(7)14)11(15)12(16)17-5/h5-11H,3,14-15H2,1-2H3 | WXTDCVOBXBVGPY-UHFFFAOYSA-N | [C][C][C][Branch1][C][N][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][Ring1][=N][C][Ring1][O][C][#N] | CC1C(N)C2CC(C)OC(=O)C(N)C1C2C#N | O=C1CC2CCC(CCO1)C2 | C12H19N3O2 | AAABAAAAAAAAAAAAAAAAAAAAAAAAEAAAAEAAAAAAAEAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAABAIAAAAAAIAAAAAAAAAAAAABAAAAABAEABgAAAAAAIAAAQAAAAABAAAAAAAABAEAAEAAAAAAAAEAAIAAAAAAAAAAAAAgAAAAAAoAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAQACAAAQAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAACAAAAAAAAAAAAAAAACAAAAAAAAAAA== | 17 | 36 | 18 | 37 | 2 | 0 | 237.149994 | -0.00172 | 102.129997 | 0.577169 | 5 | 2 | 0 | 0.833333 | 10 | 1.000112 | 365.252472 | 0.001083 | 196.160141 | 0.006541 | 5.760147 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H16N2O/c1-5-6(8)3-7(5,4-10)9-2/h5-6,9-10H,3-4,8H2,1-2H3 | UJUKGGTZZQMBJF-UHFFFAOYSA-N | [C][N][C][Branch1][Ring1][C][O][C][C][Branch1][C][N][C][Ring1][#Branch1][C] | CNC1(CO)CC(N)C1C | C1CCC1 | C7H16N2O | AAAAAAAAgAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAABAAAAAAAACAAAAAAAAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAACAgAAAAAAAAAAAAAAAAAAAAAAAAABAAA== | 10 | 26 | 10 | 26 | 1 | 0 | 144.130005 | -0.696 | 58.279999 | 0.480304 | 3 | 3 | 2 | 1 | 6 | 0.453765 | 122.774513 | 0.000789 | 111.366158 | 0.002683 | 4.637896 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H12O2/c1-6(5-8)3-2-4-7/h2-3,6-8H,4-5H2,1H3 | QLZWQRFAAFMCBT-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][O][C][=C][C][O] | CC(CO)C=CCO | C6H12O2 | AgAAAAAAAACAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAIAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 8 | 20 | 7 | 19 | 0 | 0 | 116.080002 | 0.1633 | 40.459999 | 0.515664 | 2 | 2 | 3 | 0.666667 | 6 | 0.003499 | 68.928787 | 0.000572 | 61.434589 | 0.001883 | 3.603693 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C12H16N4O/c1-12(2,3)17-11-8-14-10(7-15-11)16-9-4-5-13-6-9/h4-8,13H,1-3H3,(H,14,16) | TUSRUMFGIZCSGO-UHFFFAOYSA-N | [C][C][Branch1][C][C][Branch1][C][C][O][C][=N][C][=C][Branch1][=Branch2][N][C][=C][N][C][=C][Ring1][Branch1][N][=C][Ring1][N] | CC(C)(C)OC1=NC=C(NC2=CNC=C2)N=C1 | c1cnc(Nc2cc[nH]c2)cn1 | C12H16N4O | AAQAAAAAAAAAAAAAAAAEAAABAAAAAACAAIAIAAAAAAAAABAAAACAAAAAAAAAAAAEAAEAAAAAAAAAAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAGgAAAAAIAAQAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAIAAAAAAAABAAAAEAAAAEAACAAAAAAAQAACAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAgAggAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 33 | 18 | 34 | 2 | 2 | 232.130005 | 2.7256 | 62.830002 | 0.853685 | 4 | 2 | 3 | 0.333333 | 13 | 0.041561 | 513.878418 | 0.001149 | 239.291443 | 0.006863 | 3.029697 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H4N4/c7-2-5-1-6(3-8)10-4-9-5/h1,4-5H,(H,9,10) | BADQZISJSUTVFM-UHFFFAOYSA-N | [N][#C][C][C][=C][Branch1][=Branch1][N][C][=N][Ring1][=Branch1][C][#N] | N#CC1C=C(NC=N1)C#N | C1=CNC=NC1 | C6H4N4 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAABAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAABAAAAAAgAAAAAAAAAABAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAEAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAQAAAAABAAAAAAAAAAg== | 10 | 14 | 10 | 14 | 1 | 0 | 132.039993 | -0.08244 | 71.970001 | 0.500555 | 4 | 1 | 0 | 0.166667 | 7 | 0.005394 | 262.45285 | 0.000753 | 132.807495 | 0.002854 | 5.167742 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H12N2O/c1-5(3-7(8)9)6(2)4-10/h4-5H,2-3H2,1H3,(H3,8,9) | IIEFGJMFXRQHEN-UHFFFAOYSA-N | [C][C][Branch1][#Branch1][C][C][Branch1][C][N][=N][C][=Branch1][C][=C][C][=O] | CC(CC(N)=N)C(=C)C=O | C7H12N2O | AgAAAAIAAAAAAAEAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAACAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAQAEAAAAAAAgAAAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAEAAABAAAAAAAAAAACAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 140.089996 | 0.70367 | 66.940002 | 0.26111 | 2 | 2 | 4 | 0.428571 | 7 | 0.00484 | 162.989044 | 0.000689 | 82.552376 | 0.00255 | 4.130087 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C13H16N2O2/c1-7-12-9(8-4-10(12)17-5-8)2-3-11(15-16)13(7)6-14-13/h2-3,7-8,10,14,16H,4-6H2,1H3 | MYPMFHMLJQCVNA-UHFFFAOYSA-N | [C][C][C][=C][Branch1][#C][C][=C][C][=Branch1][Ring1][=N][O][C][Ring1][=Branch2][C][N][Ring1][Ring1][C][C][O][C][Ring1][=C][C][Ring1][Branch1] | CC1C2=C(C=CC(=NO)C11CN1)C1COC2C1 | N=C1C=CC2=C(CC13CN3)C1CC2CO1 | C13H16N2O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAgAACCAAAAAAAAAAAgAAAAAAEAAAAAAAAAMAAAAEAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAAIQAAAACAAAAAAAAAAAAAEAAAAAIAAAAAAAAAAggAAAAEgAIAAAAAAQAAAAAACAAAAAAAAAAIAAAAAAAAAAQAKAAAAAAAAAAABAAAEAABAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAgAAAAAACAAAAAAAAAAAAAEAAAAICA== | 17 | 33 | 20 | 36 | 4 | 0 | 232.119995 | 1.0798 | 63.759998 | 0.373001 | 4 | 2 | 0 | 0.615385 | 12 | 3.088079 | 473.811127 | 0.001164 | 225.598236 | 0.007226 | 6.531093 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H14O3/c1-6(3-8)2-7(4-9)5-10/h2,7-10H,3-5H2,1H3 | MHHOLCGHHSSCPB-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][O][=C][C][Branch1][Ring1][C][O][C][O] | CC(CO)=CC(CO)CO | C7H14O3 | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAgAAAAAAAACAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAgAAAAAAAIAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAIACAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 9 | 23 | 0 | 0 | 146.089996 | -0.4742 | 60.689999 | 0.469629 | 3 | 3 | 4 | 0.714286 | 5 | 0.005825 | 105.418846 | 0.00067 | 62.679699 | 0.00218 | 3.391408 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C9H15N/c1-3-7-6(2)4-9(10)5-8(7)9/h3,6-8H,1,4-5,10H2,2H3 | ISNYBPLQMFJJDA-UHFFFAOYSA-N | [C][C][C][C][Branch1][C][N][C][C][Ring1][Ring2][C][Ring1][#Branch1][C][=C] | CC1CC2(N)CC2C1C=C | C1CC2CC2C1 | C9H15N | AAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAABAAIAAAAAAAAAAAAAAAAAAAAAAAAAAgCBAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAACAQ== | 10 | 25 | 11 | 26 | 2 | 0 | 137.119995 | 1.5458 | 26.02 | 0.545058 | 1 | 1 | 1 | 0.777778 | 6 | 0.026838 | 175.567078 | 0.000754 | 93.078445 | 0.002727 | 5.066494 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C14H26N2/c1-2-12-4-5-13(12)10-16-9-11-3-6-14(16)8-15-7-11/h11-15H,2-10H2,1H3 | DTKNEOBACHMJPV-UHFFFAOYSA-N | [C][C][C][C][C][C][Ring1][Ring2][C][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][Ring1][#Branch1] | CCC1CCC1CN1CC2CCC1CNC2 | C1CC(CN2CC3CCC2CNC3)C1 | C14H26N2 | AAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAIAAAAAQAAAAAAAAAUAAAAAAABAAAAAAAAgAAAAAAAAAAAEAAEAAAAAAAAAAAAAAAAAAAgAAgAAAAAAAAAAAQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAQAECAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAgAAAAAAAAAAAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAIAQEAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAABAAAAAQAAAAA== | 16 | 42 | 18 | 44 | 4 | 0 | 222.210007 | 2.1064 | 15.27 | 0.786559 | 2 | 1 | 3 | 1 | 8 | 1.415422 | 234.889847 | 0.001025 | 166.918533 | 0.006501 | 4.76229 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H12N2O/c1-4-7(5-10)6(2)9-8-3/h4-6,9H,3H2,1-2H3 | TXDYOFLWWBPQDL-UHFFFAOYSA-N | [C][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][C][N][N][=C] | CC=C(C=O)C(C)NN=C | C7H12N2O | AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAIAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAEAAAAAAAAAAAAAAABAAAAAAAIAAQAAAAAAAAAgAAAAAAAABAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAIAAAAEAAAAAAAAAAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 140.089996 | 0.7253 | 41.459999 | 0.270466 | 3 | 1 | 4 | 0.428571 | 8 | 0.00385 | 151.685089 | 0.000657 | 101.104752 | 0.002584 | 4.850707 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C6H8N2O2/c1-4-3-5(9)6(7-4)8(2)10/h3,10H,1-2H3 | VIFQJDAQBMMXRN-UHFFFAOYSA-N | [C][N][Branch1][C][O][C][=N][C][Branch1][C][C][=C][C][Ring1][=Branch1][=O] | CN(O)C1=NC(C)=CC1=O | O=C1C=CN=C1 | C6H8N2O2 | AAAAAAAAAABAABACAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAACAAAQAACAAAAAAAAIAAAAAAAAAAAAACAAAAAIAAAEAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAgAAAgAAAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAACAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 18 | 10 | 18 | 1 | 0 | 140.059998 | 0.1924 | 52.900002 | 0.488582 | 4 | 1 | 0 | 0.333333 | 8 | 0.561644 | 227.902313 | 0.000849 | 148.299347 | 0.002716 | 3.781156 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H16N2O/c1-4(2)7(10)6-5(3-8)9-6/h4-7,9-10H,3,8H2,1-2H3 | XAVJYDKREMQOOI-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][Branch1][C][O][C][N][C][Ring1][Ring1][C][N] | CC(C)C(O)C1NC1CN | C1CN1 | C7H16N2O | AgAAAAAAQAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAEAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAgAAAAAAAAAAAAAAgAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAYAAAAAAAAAAAAAAAAAAAGAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAA== | 10 | 26 | 10 | 26 | 1 | 0 | 144.130005 | -0.6976 | 68.190002 | 0.458851 | 3 | 3 | 3 | 1 | 6 | 0.006995 | 116.173737 | 0.000651 | 108.800743 | 0.002496 | 4.494514 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H5N3O2/c9-5(4-1-10-4)8-3-6-2-7-8/h2-4H,1H2 | WYDVIMVCVRDZKH-UHFFFAOYSA-N | [O][=C][Branch1][=Branch1][C][C][O][Ring1][Ring1][N][C][=N][C][=N][Ring1][Branch1] | O=C(C1CO1)N1C=NC=N1 | O=C(C1CO1)n1cncn1 | C5H5N3O2 | AAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAAAAQAAAAAAAAAAAABAAADAEAAAAAAAQAAAAAAAAAAAAAEIQAAAAAAAAAAAAAAAAAAECQAAAAAAAAAACAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAIAAAAAAAAAAAAAAgACAAAAAAAAAAAAAAAAAAAAAAAAAAAAhAAAAAgCAAAAAAAAAAAAAACAAAAAA== | 10 | 15 | 11 | 16 | 2 | 1 | 139.039993 | -0.6829 | 60.310001 | 0.483326 | 5 | 0 | 1 | 0.4 | 8 | 0.005556 | 239.405563 | 0.000688 | 169.716019 | 0.002931 | 3.614258 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H11N3O/c10-6-7-1-2-9(6)4-5-3-8-5/h5,8H,1-4H2,(H,7,10) | CGLLAWITHHDAEX-UHFFFAOYSA-N | [O][=C][N][C][C][N][Ring1][Branch1][C][C][C][N][Ring1][Ring1] | O=C1NCCN1CC1CN1 | O=C1NCCN1CC1CN1 | C6H11N3O | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAFAAAAAAAAAAAAAAACBAAAAAAAAEAAAAAAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAAAAAAEAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAECAAAAAAAAAAAAAAAgAAAAAAAAAAAIAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAQAAAAAAABAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAABAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 141.089996 | -1.0166 | 54.279999 | 0.483711 | 2 | 2 | 2 | 0.833333 | 7 | 0.009539 | 164.37587 | 0.000723 | 163.036316 | 0.002861 | 3.512192 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H11NO/c1-6-7(10)3-2-4-8(6)5-9-8/h2-3,6,9H,4-5H2,1H3 | JASVIQOVMUXTNK-UHFFFAOYSA-N | [C][C][C][=Branch1][C][=O][C][=C][C][C][Ring1][#Branch1][C][N][Ring1][Ring1] | CC1C(=O)C=CCC11CN1 | O=C1C=CCC2(CN2)C1 | C8H11NO | AAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIABAAAAAAAAAAAAAAEAAAAAIAAAAAAAAAAAAAAAAAIABAAABAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAAAAAACAAAgAAAAAEgAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAABAAAAAEAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 137.080002 | 0.4935 | 39.009998 | 0.493486 | 2 | 1 | 0 | 0.625 | 7 | 0.010579 | 203.303131 | 0.000668 | 121.552376 | 0.00287 | 5.022617 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C10H21N3O3S/c1-7(17(13,14)15)8-3-9(4-11)10(2,12)6-16-5-8/h3,7-8H,4-6,11-12H2,1-2H3,(H2,13,14,15) | QETHWHYTKQKICX-UHFFFAOYSA-N | [C][C][Branch2][Ring1][Ring2][C][C][O][C][C][Branch1][C][C][Branch1][C][N][C][Branch1][Ring1][C][N][=C][Ring1][O][S][Branch1][C][N][=Branch1][C][=O][=O] | CC(C1COCC(C)(N)C(CN)=C1)S(N)(=O)=O | C1=CCCOCC1 | C10H21N3O3S | AgAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAIAACAAAEAAEAAAAAAAAAEAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAQAAAAAgBAEAAAAAAAAAAIAAQAAAAAABAAAAAAAAAAAAAAAAAAAAQEAAAAAAAAAgAAAAAAgAAAAAEkAAAAAAAAAAAAAAAAAIAAAAAAAAAQAAABAABAAAAAAAAAAAAAABABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABAAAAQAgAAAAAAAAAAAAAAAAAAAgCAAAAACAAAAAAAAAAAAAAAAAACAA== | 17 | 38 | 17 | 38 | 1 | 0 | 263.130005 | -1.0877 | 121.43 | 0.558662 | 5 | 3 | 3 | 0.8 | 11 | 0.41293 | 403.019196 | 0.001143 | 220.915024 | 0.006263 | 4.933914 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C11H19NO4/c1-7(13)9-8(14)2-11(6-15-9)3-10(4-12-10)5-16-11/h7-9,12-14H,2-6H2,1H3 | KUIQSAHNZGKPRI-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][O][C][C][Branch1][=N][C][C][Branch1][Branch1][C][N][Ring1][Ring1][C][O][Ring1][#Branch1][C][C][Ring1][N][O] | CC(O)C1OCC2(CC3(CN3)CO2)CC1O | C1COCC2(C1)CC1(CN1)CO2 | C11H19NO4 | AgAAgAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAgAAAAAAAQIIAAAAAAAAAAAAAAAAAAAAAAQAIAAAQAAABAAAAAAAAAAAAAAAABAAAgAAAAAAAEAgIAAAAAAAAAAAAAAAAAACIQAAAAAAAIAAAAACAAAAEAAAAAAAAAAAAAAAAoAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAEA== | 16 | 35 | 18 | 37 | 3 | 0 | 229.130005 | -0.9819 | 80.860001 | 0.503447 | 5 | 3 | 1 | 1 | 9 | 1.752568 | 291.709137 | 0.001056 | 230.836594 | 0.006349 | 5.826248 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C9H14N4O3S/c1-9(8-11-13-17-12-8)7-4(14)2-5(15-7)6(3-10)16-9/h4-7,14H,2-3,10H2,1H3 | IUTQCJPBKLXNCH-UHFFFAOYSA-N | [C][C][Branch2][Ring1][Ring1][O][C][Branch1][Ring1][C][N][C][C][C][Branch1][C][O][C][Ring1][#Branch2][O][Ring1][=Branch1][C][=N][S][N][=N][Ring1][Branch1] | CC1(OC(CN)C2CC(O)C1O2)C1=NSN=N1 | C1CC2OC1COC2c1nnsn1 | C9H14N4O3S | AAAAAAAAAAAAAAEIAAAABAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAACAAAEAgAAAAAAAAAAAEAAAAACAAAAAAAAAAAAAAAAAAQAAAAAAAEAGAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAgAAAAEAAAAAAAAAgAAAAAAgAAAAAEkAAAAAgAAAAAAAAABAIAAAAAAAAAAAAAAIABAAQAAAAAAAAAAAAABAAAAAAAAAgAAAAAAgAAAAAAQAAAAAAAIAAAAAAAAAAAAEAAAAAAAAAAAAABAAAAAAAAEAAABAIAAAAAAAAAAAAAAAAAgCAAAAAIAAAAAAAAAAAAA== | 17 | 31 | 19 | 33 | 3 | 1 | 258.079987 | -0.9758 | 103.379997 | 0.702611 | 8 | 2 | 2 | 0.888889 | 11 | 1.212492 | 402.955048 | 0.001093 | 247.039581 | 0.006926 | 5.984379 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H11N3/c1-2-3-6-4-7(8)10(9)5-6/h6,8H,4-5,9H2,1H3 | HTRVHWCTEZQBHW-UHFFFAOYSA-N | [C][C][#C][C][C][N][Branch1][C][N][C][=Branch1][C][=N][C][Ring1][#Branch1] | CC#CC1CN(N)C(=N)C1 | N=C1CCCN1 | C7H11N3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAIAAAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAICAAAAAAAAABAAAAAAAAAAIAAAAAAAAAAAACAAAAIAAAAAAAQAIAECAAAAAAAAAAAAAAAgAEAAAAgAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 137.100006 | 0.18257 | 53.110001 | 0.369484 | 2 | 2 | 0 | 0.571429 | 7 | 0.005123 | 198.632095 | 0.000799 | 103.162018 | 0.003165 | 4.919449 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H17NO5/c1-6(13)9(12-16)11-4-10(15,3-8(11)14)5-17-7(11)2/h6-7,13,15-16H,3-5H2,1-2H3 | CGHSPNFXNSNEAX-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][=Branch1][Ring1][=N][O][C][C][C][Branch1][C][O][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][O][C][Ring1][#Branch2][C] | CC(O)C(=NO)C12CC(O)(CC1=O)COC2C | O=C1CC2COCC1C2 | C11H17NO5 | AgAAAAAAAAAAAAAIAAAgAAAAAAAAAQAAAAAAAAgAAAAAAAIIAAAABAAAgAAAAAAAABAAAAAgAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAIAAAAAAAAAAAAIQAAAAAAAIAAAAAAAAAAEAAEAACAAQAAAAAAAgACAAAEgAAAAAAAAIAAAAABAAAAAAAAAAAAQAAAAAAAAAAACAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAA== | 17 | 34 | 18 | 35 | 2 | 0 | 243.110001 | -0.3035 | 99.349998 | 0.351005 | 6 | 3 | 2 | 0.818182 | 10 | 0.933592 | 380.058075 | 0.001048 | 227.480438 | 0.006404 | 5.827233 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H12O3/c1-7(9)3-2-4-5(8)6(7)10-4/h4-6,8-9H,2-3H2,1H3 | TWVYPJLLCJNXJN-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][C][C][O][C][Ring1][#Branch1][C][Ring1][Ring2][O] | CC1(O)CCC2OC1C2O | C1CC2CC(C1)O2 | C7H12O3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAIAAAAAAEAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAABAQAAAAAAAAAAAQAAAIABAAAgAAAIAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAABAAAAAAAAAAAAAAgAAAAAAACAAAAAAAAAAAA== | 10 | 22 | 11 | 23 | 3 | 0 | 144.080002 | -0.3405 | 49.689999 | 0.488709 | 3 | 2 | 0 | 1 | 6 | 0.027418 | 152.930206 | 0.000737 | 135.20903 | 0.0028 | 4.991139 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H13NO2/c1-5-6(2)10-4-7(5)8-9-3/h5-6H,4H2,1-3H3 | AIYANNCYALLSJM-UHFFFAOYSA-N | [C][O][N][=C][C][O][C][Branch1][C][C][C][Ring1][=Branch1][C] | CON=C1COC(C)C1C | N=C1CCOC1 | C7H13NO2 | ABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQiAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAACAAAAAJAAAAAAAAAAAAAQAAAAAAgQAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACIEAAAAAAAAADAAAAAAQAAAAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 143.089996 | 1.0436 | 30.82 | 0.513426 | 3 | 0 | 1 | 0.857143 | 7 | 0.005741 | 144.541534 | 0.000633 | 135.555634 | 0.002722 | 4.259776 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H14O/c1-4-9-5-7(2)8(3,6-9)10-9/h2,4-6H2,1,3H3 | OTLHSYQPLAEUQO-UHFFFAOYSA-N | [C][C][C][C][C][Branch1][C][C][Branch1][Ring2][O][Ring1][Branch1][C][=Branch1][C][=C][C][Ring1][Branch2] | CCC12CC(C)(O1)C(=C)C2 | C=C1CC2CC1O2 | C9H14O | AAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAABAAAAQAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAIAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAgABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAgAAAAAAAAABAAAAAAAAAAAAAAAgAAAAAAAA== | 10 | 24 | 11 | 25 | 3 | 0 | 138.100006 | 2.2741 | 9.23 | 0.50496 | 1 | 0 | 1 | 0.777778 | 5 | 0.022722 | 186.904953 | 0.000682 | 97.169922 | 0.002772 | 5.424754 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H13N/c1-3-6-9(2)7-4-5-8-10/h3,6-7H,8,10H2,1-2H3 | UEDLDPOWNGGIPU-UHFFFAOYSA-N | [C][C][=C][C][Branch1][C][C][=C][C][#C][C][N] | CC=CC(C)=CC#CCN | C9H13N | AAAAgAAAAAAAAAEAAAAAEAEAgAAAAAAAAAABAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAIAAAAAAEAAAAAIAAAAAAAAAAAAAAAAgAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAIAAAAIAAA== | 10 | 23 | 9 | 22 | 0 | 0 | 135.100006 | 1.4709 | 26.02 | 0.427392 | 1 | 1 | 1 | 0.333333 | 6 | 0.005346 | 188.50914 | 0.00067 | 70.153633 | 0.002665 | 3.727356 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C9H10O/c1-9-4-2-7(3-5-9)6-8(9)10/h2-5,7H,6H2,1H3 | SHUNYXHSYFGZDX-UHFFFAOYSA-N | [C][C][C][=C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=Branch2] | CC12C=CC(CC1=O)C=C2 | O=C1CC2C=CC1C=C2 | C9H10O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAACAAACAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAEAAAAAAACAAAAAAAAgAAAAAEgAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAACBAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 11 | 21 | 3 | 0 | 134.070007 | 1.7077 | 17.07 | 0.460778 | 1 | 0 | 0 | 0.444444 | 6 | 0.038017 | 221.112823 | 0.00078 | 69.094734 | 0.002414 | 4.843305 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C9H13N/c1-2-9-4-3-7(9)8-5-10(8)6-9/h2,7-8H,1,3-6H2 | UVVVTXTYNOSCGA-UHFFFAOYSA-N | [C][=C][C][C][C][C][Ring1][Ring2][C][C][N][Ring1][Ring1][C][Ring1][Branch2] | C=CC12CCC1C1CN1C2 | C1CC2C1CN1CC21 | C9H13N | AAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAAAgAAAAABAAAAAAAAAAAAABAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAACgAAAAEEAAAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAABAAAAAAAAAAAAAAAAAAAAAQAAAQAAAAACAAAAAAAAAAAAAACIAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 23 | 12 | 25 | 3 | 0 | 135.100006 | 1.2666 | 3.01 | 0.386269 | 1 | 0 | 1 | 0.777778 | 6 | 3.007852 | 198.904953 | 0.000857 | 113.875931 | 0.002933 | 4.980588 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3 | DUFKCOQISQKSAV-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][O][C][Branch1][C][C][C][O] | CC(O)COC(C)CO | C6H14O3 | AgAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAQAgAAAAAAAAIAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAAABAAAAAAAAAgAAAAAAAACAAAAAAAAAAAAAAwAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 23 | 8 | 22 | 0 | 0 | 134.089996 | -0.2354 | 49.689999 | 0.55782 | 3 | 2 | 4 | 1 | ##TITLE=1-Propanol, 2-(2-hydroxypropoxy)-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##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=106-62-7
##$NIST MASS SPEC NO=3204
##MOLFORM=C6 H14 O3
##MW=134
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=134
##FIRSTY=20
##MAXX=134
##MINX=14
##MAXY=9999
##MINY=10
##NPOINTS=71
##PEAK TABLE=(XY..XY)
14,20 15,190 16,10 17,20
18,70 19,80 25,10 26,40
27,320 28,270 29,561 30,60
31,3443 32,60 33,20 36,10
37,10 38,10 39,210 40,50
41,1471 42,801 43,751 44,110
45,2622 46,70 47,20 49,10
53,10 54,10 55,30 56,10
57,380 58,360 59,9999 60,350
61,150 62,10 63,20 64,10
65,10 66,10 67,10 69,10
70,10 71,40 72,20 73,30
74,10 75,130 76,10 77,10
83,10 85,30 86,10 87,20
89,120 90,20 91,10 94,10
101,40 102,10 103,2732 104,160
105,20 107,10 115,10 116,10
117,10 119,10 134,10
##END= | 3 | 0.005377 | 63.323311 | 0.000619 | 88.529327 | 0.002301 | 3.373078 | 106-62-7;25322-69-4 | 2-(2-hydroxypropoxy)propan-1-ol;106-62-7;25322-69-4;1-Propanol, 2-(2-hydroxypropoxy)-;2-(2-Hydroxypropoxy)propanol;EINECS 203-416-2;2-(2-HYDROXYPROPOXY)-1-PROPANOL;Actocol 51-530;Alkapal PPG-1200;Alkapal PPG-2000;Alkapal PPG-4000;Caswell No. 680;Desmophen 360C;EPA Pesticide Chemical Code 068602;Emkapyl;Glycols, polypropylene;HSDB 1266;Jeffox PPG 400;Laprol 2002;Laprol 702;Lineartop E;Methyloxirane homopolymer;Napter E 8075;Niax 1025;Niax 11-27;Niax 61-582;Niax polyol ppg 4025;Niax ppg;Niax ppg 1025;Niax ppg 3025;Niax ppg 425;Oopg 1000;Oxirane, methyl-, homopolymer;P 400;P 4000 (polymer);P.P.G 2025;P.P.G 3025;P.P.G 4025;P.P.G. 1000;P.P.G. 1025;P.P.G. 1200;P.P.G. 150;P.P.G. 1800;P.P.G. 400;P.P.G. 425;P.P.G. 750;PPG-12;PPG-15;PPG-17;PPG-20;PPG-26;PPG-30;PPG-34;PPG-9;Pluracol 1010;Pluracol 2010;Pluracol P 2010;Pluracol P 410;Poly(oxy(methyl-1,2-ethanediyl)), alpha-hydro-omega-hydroxy-;Polyglycol P 400;Polyglycol P-2000;Polyglycol P-4000;Polyglycol type P1200;Polyglycol type P2000;Polyglycol type P250;Polyglycol type P3000;Polyglycol type P400;Polyglycol type P750;Polymer 2;Polyoxypropylene;Polyoxypropylene (12);Polyoxypropylene (15);Polyoxypropylene (17);Polyoxypropylene (20);Polyoxypropylene (26);Polyoxypropylene (30);Polyoxypropylene (34);Polyoxypropylene (9);Polyoxypropylene glycol;Polypropylene glycol #1000;Polypropylene glycol #1200;Polypropylene glycol #1800;Polypropylene glycol #400;Polypropylene glycol #425;Polypropylene glycol #750;Polypropylene glycol (12);Polypropylene glycol (15);Polypropylene glycol (17);Polypropylene glycol (20);Polypropylene glycol (26);Polypropylene glycol (30);Polypropylene glycol (34);Polypropylene glycol (9);Polypropylene glycol 1025;Polypropylene glycol 150;Polypropylene glycol 2000;Polypropylene glycol 2025;Polypropylene glycol 3025;Polypropylene glycol 4000;Polypropylene glycol 4025;Polypropylenglykol [Czech];Propylan 8123;Propylene oxide homopolymer;Propylene oxide, propylene glycol polymer;SKF 18667;Voranol P 1010;Voranol P 2000;Voranol P 4000;alpha-Hydro-omega-hydroxypoly(oxy(methyl-1,2-ethanediyl));alpha-Hydro-omega-hydroxypoly(oxypropylene) | 2-(2-hydroxypropoxy)propan-1-ol | NIST_Full | 0train
|
|||
InChI=1S/C7H12N2O/c10-7-3-5(7)6-1-2-8-4-9-6/h4-7,10H,1-3H2,(H,8,9) | UJDLBAPZTPRIDJ-UHFFFAOYSA-N | [O][C][C][C][Ring1][Ring1][C][C][C][N][=C][N][Ring1][=Branch1] | OC1CC1C1CCN=CN1 | C1=NCCC(C2CC2)N1 | C7H12N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAgACAAAAAAAEAAAAAACAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAEAAAAAAAAAAAAAAAAgACAAAAAAAAAAAAAQAAAAAAAAAAAABAAAAAAAAAAIAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAQAAAAAQAAAAAAAAAAA== | 10 | 22 | 11 | 23 | 2 | 0 | 140.089996 | -0.2426 | 44.619999 | 0.527581 | 3 | 2 | 1 | 0.857143 | 7 | 0.008003 | 157.685089 | 0.000761 | 126.199486 | 0.002934 | 4.835165 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H8N2O/c8-4-6-1-2-7(3-6,5-10)9-6/h5,9H,1-3H2 | SWPSCSXWLJHVEV-UHFFFAOYSA-N | [O][=C][C][C][C][Branch1][Branch1][C][C][Ring1][Branch1][Branch1][Ring2][N][Ring1][=Branch1][C][#N] | O=CC12CC(CC1)(N2)C#N | C1CC2CC1N2 | C7H8N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAAAAAAAAAAgAAAAAABAAABABAAAAAAAAABAAAAAFAAAAAAAAAAAAAAAAAAAgAAEAAAAAAAAAAAAAQAAAAAAAAEAAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAFCAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 18 | 11 | 19 | 3 | 0 | 136.059998 | -0.02642 | 52.889999 | 0.514999 | 3 | 1 | 1 | 0.714286 | 7 | 0.016517 | 222.250824 | 0.000847 | 140.611267 | 0.002809 | 6.009856 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H12N2O2/c1-4(5(9)10)6(7)2-8-3-6/h4,8H,2-3,7H2,1H3,(H,9,10) | RFJLFADTIAPFAO-UHFFFAOYSA-N | [C][C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][N][C][N][C][Ring1][Branch1] | CC(C(O)=O)C1(N)CNC1 | C1CNC1 | C6H12N2O2 | AgAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAAIAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAABAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAABAAAAAAEAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAACAA== | 10 | 22 | 10 | 22 | 1 | 0 | 144.089996 | -0.9922 | 75.349998 | 0.464782 | 3 | 3 | 2 | 0.833333 | 7 | 0.006778 | 153.826813 | 0.000772 | 88.382446 | 0.002542 | 3.787827 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H12N2O2/c1-6(2-3-7)4-8-10-5-9/h4-6H,2-3,7H2,1H3 | SDATYNCOZBZCEI-UHFFFAOYSA-N | [C][C][Branch1][Ring2][C][C][N][C][=N][O][C][=O] | CC(CCN)C=NOC=O | C6H12N2O2 | AgAAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACIEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAQAAAAAABAAgAAAAAAgAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAACAAAAAIAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACA== | 10 | 22 | 9 | 21 | 0 | 0 | 144.089996 | 0.1301 | 64.68 | 0.257979 | 4 | 1 | 5 | 0.666667 | 8 | 0.004252 | 114.315445 | 0.00066 | 116.199486 | 0.002804 | 4.533649 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C8H15NO/c1-5-4-7-6(8(7)10)2-3-9-5/h5-10H,2-4H2,1H3 | UXAKMYOHJQAUAQ-UHFFFAOYSA-N | [C][C][C][C][C][Branch1][C][O][C][Ring1][Ring2][C][C][N][Ring1][=Branch2] | CC1CC2C(O)C2CCN1 | C1CC2CC2CCN1 | C8H15NO | AAgAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAIgAAAAAIAAUAAAAAAAAAAAAAAAAAAAAAABIAAAAYACAAIAAAAAAAAAAAAAAAAAAAAAAAAACAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 25 | 11 | 26 | 2 | 0 | 141.119995 | 0.3652 | 32.259998 | 0.510444 | 2 | 2 | 0 | 1 | 6 | 0.012939 | 137.219284 | 0.000679 | 108.986961 | 0.002777 | 4.200649 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H6N2O2/c1-2-6(10)5-8-7-3-4-9/h2-5H,1H2 | VWHIQKXFDZBVTI-UHFFFAOYSA-N | [C][=C][C][=Branch1][C][=O][C][=N][N][=C][C][=O] | C=CC(=O)C=NN=CC=O | C6H6N2O2 | AAAAAAAAAEAAAAgQAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAACAAAAAAAAAAACAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAQAIAAAAAQAAAAAAAAAAAAAAAAAACAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 16 | 9 | 15 | 0 | 0 | 138.039993 | -0.003 | 58.860001 | 0.237363 | 4 | 0 | 4 | 0 | 6 | 0.004762 | 193.9245 | 0.000633 | 122.784447 | 0.002682 | 4.37589 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C13H20N2O2/c1-3-8(2)13(15)6-4-10(14)11-9(13)5-7-17-12(11)16/h1,8-11H,4-7,14-15H2,2H3 | DAMXCJNEPBJYFZ-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][#C][C][Branch1][C][N][C][C][C][Branch1][C][N][C][C][Ring1][Branch2][C][C][O][C][Ring1][=Branch1][=O] | CC(C#C)C1(N)CCC(N)C2C1CCOC2=O | O=C1OCCC2CCCCC12 | C13H20N2O2 | AgAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAIAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAIAAAAIAAAAAAAAAQAAAAAAABAECBgAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAABAACEAAIEAAAEAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAQIAAAAAAAAAAAABgAAAAAAAAAAIAAAAAAAABCAAAAAAAAAAAACAQAAAAgAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAA== | 17 | 37 | 18 | 38 | 2 | 0 | 236.149994 | 0.2536 | 78.339996 | 0.505236 | 4 | 2 | 1 | 0.769231 | 9 | 0.493095 | 362.921173 | 0.001397 | 184.156891 | 0.006602 | 4.984883 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H14O2/c1-10-8-6-4-2-3-5-7(8)9/h3,5,7-9H,2,4,6H2,1H3 | DCROXLPLRNRPBR-UHFFFAOYSA-N | [C][O][C][C][C][C][C][=C][C][Ring1][#Branch1][O] | COC1CCCC=CC1O | C1=CCCCCC1 | C8H14O2 | AAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAACAAAAAAAAAAAAgAAAAQIAAAAAAAgAAAAAAAAAAAEAAAgAAAAAAAAAAAAgQAAAAAgAACAAAAAAAAQAIAAAAAAAAAAAAAABAAAIAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAgAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 142.100006 | 1.1024 | 29.459999 | 0.555464 | 2 | 1 | 1 | 0.75 | 7 | 0.005824 | 120.426003 | 0.000661 | 98.869179 | 0.002603 | 3.59367 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C11H15N5O/c1-5-6(2)15-16-9(7(3)13-10(5)16)8-4-12-14-11(8)17/h4,7,9,13H,1-3H3,(H2,12,14,17) | HRWIVQNXKISKKS-UHFFFAOYSA-N | [C][C][N][C][=C][Branch1][C][C][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][Ring1][#Branch2][C][=C][N][N][=C][Ring1][Branch1][O] | CC1NC2=C(C)C(C)=NN2C1C1=CNN=C1O | c1cc2n(n1)C(c1cn[nH]c1)CN2 | C11H15N5O | AABAAAAAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAABAAAAAAACAAAAAAAAAAAAAEAAAQAAAAAAAAAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAQAAACAAAAAACAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAACAAAAAAABAIgAAAAgIAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAMAQAABAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAggAAAAAAIAAAABQAABAAABAAAAAgAA== | 17 | 32 | 19 | 34 | 3 | 2 | 233.130005 | 1.33204 | 78.760002 | 0.694009 | 5 | 3 | 1 | 0.454545 | 12 | 0.482802 | 570.42395 | 0.001242 | 253.121521 | 0.007009 | 4.635148 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H12O3/c1-9-7-4-6(2-3-8)5-10-7/h3,6-7H,2,4-5H2,1H3 | RZMCFIFGQVUVRP-UHFFFAOYSA-N | [C][O][C][C][C][Branch1][Ring2][C][C][=O][C][O][Ring1][Branch2] | COC1CC(CC=O)CO1 | C1CCOC1 | C7H12O3 | AAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAABAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAADAAAAAAAAAAAAAAAAAAAQAAAAAAgAAAAAAAAAAAEAAAgAAAAAAAAAQAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 144.080002 | 0.5844 | 35.529999 | 0.543514 | 3 | 0 | 3 | 0.857143 | 6 | 0.006095 | 113.418846 | 0.000703 | 103.28421 | 0.00277 | 4.024132 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H9NO2/c9-7-4-3-10-6(4)2-8-1-5(7)8/h4-6H,1-3H2 | CPJYWOPDAGBJML-UHFFFAOYSA-N | [O][=C][C][C][N][Ring1][Ring1][C][C][O][C][C][Ring1][=Branch2][Ring1][Ring2] | O=C1C2CN2CC2OCC12 | O=C1C2COC2CN2CC12 | C7H9NO2 | AACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAQAAAAAAAAAACAAAAAAAAAAAAAAAEAAAAAAAAAAAgAAAAABAEAAAAAAAAAAAAIAAAEAAAAAAQAAAQAAAAAAAAAAAAAAECAAAAAAACAAAAAAAgAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAIAAAAQAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 12 | 21 | 3 | 0 | 139.059998 | -0.7317 | 29.309999 | 0.4142 | 3 | 0 | 0 | 0.857143 | 8 | 0.013241 | 203.782791 | 0.000791 | 150.911774 | 0.002978 | 4.511405 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H13N3/c1-9-6-4-3-5-8-7-10(9)2/h3-4,7H,5-6H2,1-2H3 | UVNOHGYIPRJTPC-UHFFFAOYSA-N | [C][N][C][C][=C][C][N][=C][N][Ring1][Branch2][C] | CN1CC=CCN=CN1C | C1=CCNNC=NC1 | C7H13N3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAQACAAAAAAAABAAAAAAAAAACAAAAAAAAACAAAAAAAAAAAAAAAhAAAAAAAAACAAAAAEAAAAAAAAAAAAAAAAAAAAAAACAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAQAAAAAAAAAABAAAAA== | 10 | 23 | 10 | 23 | 1 | 0 | 139.110001 | 0.3631 | 18.84 | 0.451266 | 3 | 0 | 0 | 0.571429 | 8 | 0.633955 | 150.930206 | 0.000837 | 123.189949 | 0.002796 | 4.2398 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H7N3O/c1-2-5-6(10)8-4-9(5)3-7/h2-5,7H,1H2 | UMERXJKFCDZRGR-UHFFFAOYSA-N | [C][=C][C][N][Branch1][Ring1][C][=N][C][=N][C][Ring1][#Branch1][=O] | C=CC1N(C=N)C=NC1=O | O=C1CNC=N1 | C6H7N3O | AAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAABAAAABAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAAQAAAAgAEQAAAAAAAACAAAAABAAEAABAAAAAAAAAAAAAAAAAAAAACAAgAAAAAAAAAAAAAACAEAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAABAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 0 | 137.059998 | 0.01857 | 56.52 | 0.331102 | 2 | 1 | 2 | 0.166667 | 7 | 0.50654 | 209.038467 | 0.000865 | 141.428299 | 0.002671 | 5.189383 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3 | WJIFKOVZNJTSGO-UHFFFAOYSA-N | [C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | Cc1cccc(Br)c1 | c1ccccc1 | C7H7Br | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAIAAAgACAAgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAEAABAAAAAAAAAAACQAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 8 | 15 | 8 | 15 | 1 | 1 | 169.970001 | 2.75752 | 0 | 0.562464 | 0 | 0 | 0 | 0.142857 | ##TITLE=Benzene, 1-bromo-3-methyl-
##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=591-17-3
##$NIST MASS SPEC NO=341717
##MOLFORM=C7 H7 Br
##MW=170
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=26
##LASTX=174
##FIRSTY=50
##MAXX=174
##MINX=26
##MAXY=9999
##MINY=10
##NPOINTS=65
##PEAK TABLE=(XY..XY)
26,50 27,100 36,10 37,120
38,280 39,881 40,60 41,120
43,110 44,70 45,160 48,10
49,110 50,721 51,581 52,140
53,30 60,30 61,290 62,691
63,1672 64,370 65,2272 66,120
73,50 74,250 75,200 76,100
77,10 79,70 80,20 81,90
82,30 83,20 84,40 85,220
86,280 87,140 88,50 89,1521
90,781 91,9999 92,771 93,30
95,10 104,10 105,10 106,10
116,10 117,70 118,10 119,70
128,10 129,10 130,10 131,10
141,10 143,60 145,40 169,400
170,5125 171,771 172,4944 173,370
174,10
##END= | 5 | 0.247332 | 164.246628 | 0.000766 | 72.294411 | 0.002092 | 1.473717 | 591-17-3 | 1-Bromo-3-methylbenzene;1-bromo-3-methyl-benzene;591-17-3;NCGC00091781-01;18490_FLUKA;167215_ALDRICH;ST5406734;InChI=1/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H;1-Bromo-3-methylbenzene;3-BROMOTOLUENE;3-Bromo-1-methylbenzene;3-Methyl-1-bromobenzene;3-Methylbromobenzene;4-05-00-00827 (Beilstein Handbook Reference);5-Bromotoluene;BRN 1903633;Benzene, 1-bromo-3-methyl-;CCRIS 5981;EINECS 209-702-3;HSDB 6014;Toluene, 3-bromo-;Toluene, m-bromo-;m-Bromotoluene;m-Methylbromobenzene;m-Tolyl bromide | 1-Bromo-3-methylbenzene | NIST_Full | 0train
|
||
InChI=1S/C13H25NO3/c1-6-13(15)11(16-5)14-10(3)8-12(13,4)9-17-7-2/h10,15H,6-9H2,1-5H3 | CKSKETTWPCNLRA-UHFFFAOYSA-N | [C][C][O][C][C][Branch1][C][C][C][C][Branch1][C][C][N][=C][Branch1][Ring1][O][C][C][Ring1][#Branch2][Branch1][C][O][C][C] | CCOCC1(C)CC(C)N=C(OC)C1(O)CC | C1=NCCCC1 | C13H25NO3 | AAQAIAAAAAAAAAEAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEgAAAEAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAABAAAAAAAAAAAgACAAAEAAAAAAAAAAAAAAIAAAAAAAgCAAAAAEAAAAEACAAAAAAAAAAAAAAgICAAAEgIAAAAAAAAAAAAABAAAAAAAAAAAAEAAAAAABAAAACAAAAAAgAAAAJABAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAIAAAA== | 17 | 42 | 17 | 42 | 1 | 0 | 243.179993 | 2.0074 | 51.049999 | 0.821404 | 4 | 1 | 4 | 0.923077 | 10 | 0.292563 | 292.38916 | 0.001033 | 202.986969 | 0.006457 | 4.56603 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H15N/c1-8(3-2-4-8)7-5-9-6-7/h7,9H,2-6H2,1H3 | NRUVPTHZJLZRHP-UHFFFAOYSA-N | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][C][N][C][Ring1][Ring2] | CC1(CCC1)C1CNC1 | C1CC(C2CNC2)C1 | C8H15N | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgQAAAAEgAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAABAAAA== | 9 | 24 | 10 | 25 | 2 | 0 | 125.120003 | 1.396 | 12.03 | 0.55823 | 1 | 1 | 1 | 1 | 6 | 0.015186 | 111.736046 | 0.000681 | 48.813782 | 0.00204 | 2.877199 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H14N2O/c1-3-6-4-5(2)7(8-6)9-10/h5-6,10H,3-4H2,1-2H3,(H,8,9) | FCAMZPBJUKQUGS-UHFFFAOYSA-N | [C][C][C][C][C][Branch1][C][C][C][Branch1][Ring2][N][Ring1][=Branch1][=N][O] | CCC1CC(C)C(N1)=NO | N=C1CCCN1 | C7H14N2O | AAAAACAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAQCAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAgAAQACAAAAAAAAAAABAAAAAAAAACAEQAAAAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAACAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 142.110001 | 1.1821 | 44.619999 | 0.4263 | 2 | 2 | 1 | 0.857143 | 6 | 0.006407 | 144.541534 | 0.0007 | 112.993721 | 0.002713 | 4.588058 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H22N2O3/c1-8-5-14-3-2-9(4-13)17-12(8)10-6-15-11(12)7-16-10/h8-11,14H,2-7,13H2,1H3 | PUNLHSXSPUEIHB-UHFFFAOYSA-N | [C][C][C][N][C][C][C][Branch1][Ring1][C][N][O][C][Ring1][#Branch2][C][C][O][C][Ring1][Branch1][C][O][Ring1][=Branch1] | CC1CNCCC(CN)OC11C2COC1CO2 | C1CNCCC2(OC1)C1COC2CO1 | C12H22N2O3 | AAAAAAAAAAAAAAEEAAAAAAAACAAAAAAAAQAAAAAAAAAAAAIAAAACAEAAgAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAIAAAAACAAAgEAAAAAAEQAAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAAAAEAAAAAAAAAgAAAAAAgAAAAAEkAAAAAAAAQAAAAAAAAICAAAAAAAAAAAAAAAAAAAADAAIAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAACAAAAAAAAAAAAAAAAAQAAA== | 17 | 39 | 19 | 41 | 3 | 0 | 242.160004 | -0.5039 | 65.739998 | 0.648534 | 5 | 2 | 1 | 1 | 9 | 1.338553 | 266.924316 | 0.001057 | 180.385712 | 0.005812 | 5.99627 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H8O/c1-2-3-4-5-6/h5H,2-3H2,1H3 | XTDDXJZLUMIRIR-UHFFFAOYSA-N | [C][C][C][C+1][=C][O-1] | CCC[C+]=C[O-] | C5H8O | AAAAAQAAACAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAIAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAQAAAAAAACAAAAAAAAAAAAAAgAAACCAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 6 | 14 | 5 | 13 | 0 | 0 | 84.059998 | 0.46369 | 23.059999 | 0.351936 | 1 | 0 | 2 | 0.6 | 4 | 0.003353 | 39.203102 | 0.000519 | 40.679699 | 0.001333 | 5.899294 | RAD-6 | 0train
|
|||||||
InChI=1S/C16H22/c1-8-5-11-7-16-4-3-10-6-12(13(11)9(8)2)15(16)14(10)16/h3-4,8-15H,5-7H2,1-2H3 | FBJXZWCCJCCPEZ-UHFFFAOYSA-N | [C][C][C][C][C][C][C][=C][C][C][C][Branch1][=Branch2][C][Ring1][#Branch1][C][Ring1][Branch2][Ring1][Branch1][C][Ring1][O][C][Ring1][=C][C] | CC1CC2CC34C=CC5CC(C3C45)C2C1C | C1=CC23CC4CCCC4C4CC1C2C43 | C16H22 | AAAAABAAAAAAAAAAAAAAAAAABAAAAgAAAAAAAAAAAAAAAAAAAAAEAQAAIAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAABAABAAAAAAgAAAAAAAAAAAAAAAAAAIAAAAAAEAAEEAAAAAAAAAAEAAAAAAAAAAAAAAAggAAAAAEgAACAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAQACAAAAAAAAAAAACAAAAAAAAQAAAAAAAAAAAAABAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAiAAAAAAAAAAAAAAAAAAACAAAAAAAA== | 16 | 38 | 20 | 42 | 5 | 0 | 214.169998 | 3.7367 | 0 | 0.53889 | 0 | 0 | 0 | 0.875 | 7 | 85.331444 | 394.842499 | 0.001329 | 131.20903 | 0.00661 | 5.795473 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H13N/c1-4-6-5(2)3/h5-6H,4H2,1-3H3 | RIVIDPPYRINTTH-UHFFFAOYSA-N | [C][C][N][C][Branch1][C][C][C] | CCNC(C)C | C5H13N | AgAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAA== | 6 | 19 | 5 | 18 | 0 | 0 | 87.099998 | 1.0043 | 12.03 | 0.529596 | 1 | 1 | 2 | 1 | ##TITLE=2-Propanamine, N-ethyl-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-3231
##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=19961-27-4
##$NIST MASS SPEC NO=230798
##MOLFORM=C5 H13 N
##MW=87
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=88
##FIRSTY=30
##MAXX=88
##MINX=14
##MAXY=9999
##MINY=10
##NPOINTS=41
##PEAK TABLE=(XY..XY)
14,30 15,379 16,10 26,99
27,869 28,819 29,589 30,3199
31,50 32,20 33,10 34,20
36,10 37,20 38,50 39,399
40,109 41,809 42,1079 43,759
44,6419 45,189 52,20 53,10
54,50 55,20 56,309 57,109
58,519 59,20 68,30 70,189
71,80 72,9999 73,489 74,10
84,20 85,20 86,549 87,789
88,50
##END= | 4 | 0.283471 | 25.119415 | 0.00063 | 43.627563 | 0.001231 | 2.153952 | 19961-27-4 | N-ethylpropan-2-amine;ethyl-isopropyl-amine;19961-27-4;EINECS 243-442-1;NSC 165659;2-Propanamine, N-ethyl-;Diethylamine, 1-methyl-;Ethylisopropylamine;Isopropylamine, N-ethyl-;N-Ethylisopropylamine;NSC165659;N-Ethyl-N-isopropylamine;AIDS-060627;1-Methyldiethylamine;386391_ALDRICH;AIDS060627;Alkylamine der.;Diethylamine, 1-methyl- (8CI) | N-ethylpropan-2-amine | NIST_Full | 0train
|
|||
InChI=1S/C9H10O/c1-3-8-4-5-9(6-10)7(8)2/h1,6,9H,4-5H2,2H3 | RIBHDZHGHDDKLU-UHFFFAOYSA-N | [C][C][=C][Branch1][Branch2][C][C][C][Ring1][Branch1][C][=O][C][#C] | CC1=C(CCC1C=O)C#C | C1=CCCC1 | C9H10O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAACAAAAAAAAAAAAABAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAACEAAAAAAAEAAAAAQAAgAAAAAAgAAQAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABABAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAEAAQAAAAAAgAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 10 | 20 | 1 | 0 | 134.070007 | 1.545 | 17.07 | 0.392504 | 1 | 0 | 1 | 0.444444 | 7 | 0.006781 | 217.372986 | 0.000694 | 77.849625 | 0.002775 | 4.489932 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C13H9BrO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H | KEOLYBMGRQYQTN-UHFFFAOYSA-N | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | O=C(c1ccccc1)c1ccc(Br)cc1 | O=C(c1ccccc1)c1ccccc1 | C13H9BrO | AAIAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAACAAAAAAACAAAAAABAAACAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAACAAAAAAAAAA== | 15 | 24 | 16 | 25 | 2 | 2 | 259.980011 | 3.6801 | 17.07 | 0.753447 | 1 | 0 | 2 | 0 | ##TITLE=Methanone, (4-bromophenyl)phenyl-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-6873
##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=90-90-4
##$NIST MASS SPEC NO=234813
##MOLFORM=C13 H9 Br O
##MW=260
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=26
##LASTX=264
##FIRSTY=20
##MAXX=264
##MINX=26
##MAXY=9999
##MINY=10
##NPOINTS=102
##PEAK TABLE=(XY..XY)
26,20 27,99 28,50 36,10
37,40 38,119 39,129 43,20
49,50 50,1149 51,1509 52,109
53,50 55,10 56,10 61,40
62,90 63,159 64,10 65,10
73,70 74,499 75,1129 76,1689
77,3949 78,279 79,20 80,30
81,20 82,30 85,30 86,50
87,50 88,20 89,20 90,20
91,10 97,10 98,40 99,30
100,20 101,40 102,30 103,30
104,259 105,9999 106,809 107,50
109,10 110,10 111,10 113,30
114,20 115,20 116,329 117,329
119,10 122,10 123,10 125,30
126,80 127,50 128,20 129,40
130,10 131,40 137,10 138,10
139,10 149,10 150,99 151,199
152,499 153,219 154,30 155,1289
156,119 157,1279 158,99 163,30
164,20 165,10 180,90 181,1499
182,319 183,4339 184,359 185,4249
186,349 187,20 232,80 233,10
234,80 235,10 243,10 245,10
259,60 260,3999 261,649 262,3959
263,589 264,60
##END= | 7 | 0.584469 | 459.654449 | 0.001068 | 101.049301 | 0.004639 | 1.342367 | 90-90-4 | (4-bromophenyl)-phenylmethanone;(4-bromophenyl)-phenyl-methanone;90-90-4;NCIOpen2_002517;EINECS 202-024-9;ZINC00154641;Methanone, (4-bromophenyl)phenyl- (9CI);4-Bromophenyl phenyl ketone;NSC 59863;4-07-00-01378 (Beilstein Handbook Reference);B58601_ALDRICH;AIDS-017955;AIDS017955;4-Bromobenzophenone;Benzophenone, 4-bromo-;Methanone, (4-bromophenyl)phenyl-;NSC59863;Usaf do-3;WLN: ER DVR;p-Bromobenzophenone;BRN 1910182;p-Benzoylbromobenzene | (4-bromophenyl)-phenylmethanone | NIST_Full | 0train
|
||
InChI=1S/C13H27N3O/c1-12(8-15,3-4-14)16-11-6-9-5-10(11)13(2,17)7-9/h9-11,16-17H,3-8,14-15H2,1-2H3 | ZIODIIVERYKUAR-UHFFFAOYSA-N | [C][C][Branch1][Ring1][C][N][Branch1][Ring2][C][C][N][N][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][O][C][Ring1][#Branch1] | CC(CN)(CCN)NC1CC2CC1C(C)(O)C2 | C1CC2CCC1C2 | C13H27N3O | AAAAAAAAAAAAAAEIAAAEAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAIAAAAAAAAAIAAAAQAAAAAAAAAAAAAAEAABAAAAAAgAQgAAAhAAIAAGgAAAAAAAAAAAAAABQAIAAAAAAAAAQAAAAAABAAQgBAAAAAAAAAAAAAAAAgAAAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAA== | 17 | 44 | 18 | 45 | 2 | 0 | 241.220001 | 0.1917 | 84.300003 | 0.553565 | 4 | 4 | 5 | 1 | 9 | 1.722531 | 281.838135 | 0.001131 | 186.764893 | 0.006799 | 5.387502 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C12H12N2O2S/c1-8-4-9(2-3-15)5-12(16)10(6-13)11(14)7-17-8/h3-5,7,16H,2,14H2,1H3 | QRRMDDROPUSJRW-UHFFFAOYSA-N | [C][C][=C][C][Branch1][Ring2][C][C][=O][=C][C][Branch1][C][O][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=C][S][Ring1][S] | CC1=CC(CC=O)=CC(O)=C(C#N)C(N)=CS1 | c1ccccsccc1 | C12H12N2O2S | AAAAACAAAAAAAAEAAAAAAAAAAAAAAAAAAgAgAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAACAAAAABAAADABAAAAAAgAAAAAAAABAAIAAAAAAAAAAAAgAAABAAAAAAAAAAAAAIAAQAAgAAAAAAgAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAABABAAAQAAAAAAACAAAAAAAAAQAAAAAAgAAQAACEAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAAAAACAAAgAAAAAAAAAAAAAAAAAACAAAAAAAAA== | 17 | 29 | 17 | 29 | 1 | 1 | 248.059998 | 2.0818 | 87.110001 | 0.784303 | 5 | 2 | 2 | 0.166667 | 11 | 0.052598 | 528.22052 | 0.001065 | 187.817032 | 0.006478 | 3.565157 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C5H11N3O/c1-6-3-2-4-7-8-5-9/h4-6H,2-3H2,1H3,(H,8,9) | HIKZROFTRQEYSI-UHFFFAOYSA-N | [C][N][C][C][C][=N][N][C][=O] | CNCCC=NNC=O | C5H11N3O | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAgAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAIAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAEAAAAAAAAAAAAIAIAAAIAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAACAAAAAAAAA== | 9 | 20 | 8 | 19 | 0 | 0 | 129.089996 | -0.6723 | 53.490002 | 0.223687 | 3 | 2 | 5 | 0.6 | 7 | 0.003694 | 100.376228 | 0.000645 | 107.562386 | 0.002348 | 3.597614 | GDB10_2.2M_Full | 0train
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|||||||
InChI=1S/C4H2Cl6/c5-1-4(9,10)2(6)3(7)8/h1H2 | NLNZZGSYZYNUNI-UHFFFAOYSA-N | [Cl][C][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl] | ClCC(Cl)(Cl)C(Cl)=C(Cl)Cl | C4H2Cl6 | AAAAAgAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAIAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAA== | 10 | 12 | 9 | 11 | 0 | 0 | 259.829987 | 4.2846 | 0 | 0.651698 | 0 | 0 | 2 | 0.5 | 6 | 0.231647 | 143.826813 | 0.000795 | 98.458839 | 0.002321 | 4.041487 | 56631-01-7 | 1,1,2,3,3,4-hexachlorobut-1-ene;56631-01-7;1,1,2,3,3,4-Hexachloro-1-butene;1-Butene, 1,1,2,3,3,4-hexachloro- | 1,1,2,3,3,4-hexachlorobut-1-ene | NIST_Full | 0train
|
||||
InChI=1S/C5H6N2O2/c6-5-3-1-4(3)9-7(5)2-8/h2-4,6H,1H2 | MQBKLPLLGSLWGC-UHFFFAOYSA-N | [N][=C][C][C][C][Ring1][Ring1][O][N][Ring1][=Branch1][C][=O] | N=C1C2CC2ON1C=O | N=C1NOC2CC12 | C5H6N2O2 | AAAACAABAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAEAAABAAAAAAAAAAAAAAAAAACAACAAAAAAAAAAAAAAAAECAAAAAAAAAAAAQAAgAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAQAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAkAAAAAAAAAAAAACAAAAAAIAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 9 | 15 | 10 | 16 | 2 | 0 | 126.040001 | -0.24423 | 53.389999 | 0.492609 | 3 | 1 | 1 | 0.6 | 8 | 0.004988 | 179.796814 | 0.000636 | 154.26001 | 0.002421 | 5.371264 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H8O2/c9-8-3-1-2-5(8)4-6-7(8)10-6/h1,3-4,6-7,9H,2H2 | NEYFUIPLXYCTME-UHFFFAOYSA-N | [O][C][C][=C][C][C][Ring1][Branch1][=C][C][O][C][Ring1][=Branch2][Ring1][Ring1] | OC12C=CCC1=CC1OC21 | C1=CC2C(=CC3OC32)C1 | C8H8O2 | AAAAAAAAAABAAAgAABAAAAAAAEAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAQEAAAAAAAAAAAAAAAAgAAAAAEAACAAAAAAAAAQAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAgAAAIAAAAAAAAIAAAIAAA== | 10 | 18 | 12 | 20 | 3 | 0 | 136.050003 | 0.3848 | 32.759998 | 0.385594 | 2 | 1 | 0 | 0.5 | 6 | 0.047453 | 253.9832 | 0.000813 | 134.039093 | 0.002876 | 5.228397 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H9N3O/c1-4(10-2)5-3-8-6(7)9-5/h3H,1H2,2H3,(H3,7,8,9) | IJCNHTRFSJNLIW-UHFFFAOYSA-N | [C][O][C][=Branch1][C][=C][C][=C][N][C][=Branch1][C][=N][N][Ring1][=Branch1] | COC(=C)C1=CNC(=N)N1 | N=c1[nH]cc[nH]1 | C6H9N3O | AAAAAAAABAAAAAAAAAAAAACAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAACAAAAAAAAAAACAAAAAAAAAAAAAAAAAAMAAAAAAAgAAAAAAAAAAAAAAAAAAACAAEAAAAEAAAAAAAgAAAACAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAACAAACAAAAAAAAAAAAAAAAAAAAggAAAAAAAAAAAAAAAAAAAAAAAQAAAA== | 10 | 19 | 10 | 19 | 1 | 1 | 139.070007 | 0.43937 | 64.660004 | 0.511243 | 2 | 3 | 2 | 0.166667 | 8 | 0.004641 | 283.183075 | 0.000712 | 142.830551 | 0.002757 | 4.10251 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C8H12O2/c1-3-8(2,10)6-4-5-7-9/h1,7,10H,4-6H2,2H3 | UFRBNDBILSUHSG-UHFFFAOYSA-N | [C][C][Branch1][C][O][Branch1][=Branch1][C][C][C][C][=O][C][#C] | CC(O)(CCCC=O)C#C | C8H12O2 | AAAAAAAAAAAAAAEAAABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABABAAAAAQAAAAAAAAAAAAIAAAAAAAAAAAAAIAAAACAAAAAAAAEAAAAAQAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAJAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 9 | 21 | 0 | 0 | 140.080002 | 0.7398 | 37.299999 | 0.355045 | 2 | 1 | 4 | 0.625 | 6 | 0.00547 | 141.826813 | 0.000643 | 90.264664 | 0.002595 | 3.873786 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C9H14O/c1-4-9(3)5-8(2)6-10-7-9/h4,6H,1,5,7H2,2-3H3 | BZZWHXPXHCTVMC-UHFFFAOYSA-N | [C][C][=C][O][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][=C] | CC1=COCC(C)(C1)C=C | C1=COCCC1 | C9H14O | AAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAEAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAkAAEAAAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAAAAARAAAAAAAAAAAAABAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAAQAAAAAAAAAAAAACAAAAAAAAAAAAAEAAAAQAAAgAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAA== | 10 | 24 | 10 | 24 | 1 | 0 | 138.100006 | 2.5028 | 9.23 | 0.505737 | 1 | 0 | 1 | 0.555556 | 7 | 0.008053 | 169.567078 | 0.000691 | 88.849625 | 0.00265 | 4.538203 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C9H11N/c1-5-9(6-2)8(4)10(9)7-3/h1-2,8H,7H2,3-4H3 | CMDDMZXZOAEEAB-UHFFFAOYSA-N | [C][C][N][C][Branch1][C][C][C][Ring1][Ring2][Branch1][Ring1][C][#C][C][#C] | CCN1C(C)C1(C#C)C#C | C1CN1 | C9H11N | AAAAAAQAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgCACAAAAAAEAAAAAAAAgAAAAAEgAAAAAAACAAAAAAAAAAAACAAAAAACAAAAAAAAAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 10 | 21 | 1 | 0 | 133.089996 | 0.7156 | 3.01 | 0.375962 | 1 | 0 | 1 | 0.555556 | 6 | 0.006961 | 201.86322 | 0.00066 | 80.722298 | 0.002229 | 5.206014 | GDB10_2.2M_Full | 0train
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||||||
InChI=1S/C8H15NO/c1-5-6(2)8(10)3-7(5)4-9/h6,8,10H,3-4,9H2,1-2H3 | ZFBBUXHFBJHVFE-UHFFFAOYSA-N | [C][C][C][Branch1][C][O][C][C][Branch1][Ring1][C][N][=C][Ring1][Branch2][C] | CC1C(O)CC(CN)=C1C | C1=CCCC1 | C8H15NO | AAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAEAAAAIAAAEAAAAAAEAAAAAAAAAgAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAAAQAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 25 | 10 | 25 | 1 | 0 | 141.119995 | 0.6623 | 46.25 | 0.526917 | 2 | 2 | 1 | 0.75 | 7 | 0.006772 | 162.640533 | 0.000648 | 88.078445 | 0.002629 | 4.098747 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C10H11ClN4O/c1-9-4-10(15-9,2-3-16)5-6(9)8(12)14-13-7(5)11/h3,15H,2,4H2,1H3,(H2,12,14) | GZNAVCDYQFMIOX-UHFFFAOYSA-N | [C][C][C][C][Branch1][Ring2][C][C][=O][Branch1][Ring2][N][Ring1][#Branch1][C][=C][Ring1][=Branch2][C][=Branch1][C][=N][N][N][=C][Ring1][#Branch1][Cl] | CC12CC(CC=O)(N1)C1=C2C(=N)NN=C1Cl | N=c1[nH]ncc2c1C1CC2N1 | C10H11ClN4O | CAAAAAAAAAAABAEAAAAAgAAAAAAAEACAAEAAAAAAAAAAAAAAAAAAAAAAGCAAAAAEAAAAAACAAAAAAAAAABAAAAAAAAAAAAIAAAAAAACAAAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAQAAgAAAEgAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAEABAAACAAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAgAABAAACAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAAAA== | 16 | 27 | 18 | 29 | 4 | 1 | 238.059998 | 0.54897 | 81.629997 | 0.658413 | 4 | 3 | 2 | 0.5 | 11 | 0.726427 | 544.240295 | 0.001187 | 237.563049 | 0.00655 | 5.796801 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H11N3O/c1-4-8-7-2-5-6(3-10)9(4)5/h5-7,10H,2-3H2,1H3 | QYJQTBSKKIZFGT-UHFFFAOYSA-N | [C][C][=N][N][C][C][C][Branch1][Ring1][C][O][N][Ring1][=Branch2][Ring1][Branch1] | CC1=NNCC2C(CO)N12 | C1=NNCC2CN12 | C6H11N3O | AAAAAABAAAAAAAEAAAAAQAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAgAAAAgAAAAAAgAAAAAAAAQAAABAAAAAAAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAgAAEAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAEAAAAAAAACABAAAAAAACAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 141.089996 | -1.0319 | 47.630001 | 0.458871 | 4 | 2 | 1 | 0.833333 | 7 | 0.451567 | 175.831741 | 0.000843 | 150.546097 | 0.002757 | 4.716242 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C12H19NO3/c1-10(2)6-12(4-7(14)9(15)13-12)11(3)8(10)5-16-11/h7-8,14H,4-6H2,1-3H3,(H,13,15) | WKKHUJSDDMQGNY-UHFFFAOYSA-N | [C][C][O][C][C][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][C][C][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][#Branch1] | CC12OCC1C(C)(C)CC21CC(O)C(=O)N1 | O=C1CCC2(CCC3COC32)N1 | C12H19NO3 | AAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAABAAAAAAAAAABAAAAAAAAAABAEAgAgAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAQAAAAAEAAAAAAAAAAkAAAAApABAAAkgCAAAAAAAQAAAAAAAAAAAAAAAAAAAEAAAIABAAAAAAAAAAAAAAAABAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAACACAAAAAAAAAAAAAAAAAAAAA== | 16 | 35 | 18 | 37 | 3 | 0 | 225.139999 | 0.441 | 58.560001 | 0.62872 | 3 | 2 | 0 | 0.916667 | 9 | 3.833459 | 378.460175 | 0.001278 | 212.57193 | 0.005924 | 5.50026 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C10H14/c1-9-5-4-8-10(9)6-2-3-7-10/h4-5H,1-3,6-8H2 | AKNIVCVICCEQJU-UHFFFAOYSA-N | [C][=C][C][=C][C][C][Ring1][Branch1][C][C][C][C][Ring1][Branch1] | C=C1C=CCC11CCCC1 | C=C1C=CCC12CCCC2 | C10H14 | AAAAAAgAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAAAEAAAAAAACAAAAQAAgAQAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAA== | 10 | 24 | 11 | 25 | 2 | 0 | 134.110001 | 3.0629 | 0 | 0.477351 | 0 | 0 | 0 | 0.6 | 5 | 0.022329 | 180.214996 | 0.000706 | 55.339851 | 0.00237 | 3.899449 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H11NO2/c1-10-7(9)5-3-2-4-6-8/h2-5H2,1H3 | FLUGZEGZYQCCTQ-UHFFFAOYSA-N | [C][O][C][=Branch1][C][=O][C][C][C][C][C][#N] | COC(=O)CCCCC#N | C7H11NO2 | AkAAAAAAAAAAAAEAAAAAAAAAAAAAAAAACAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABACAAAAAAAAAAAAAAABAAIAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAIAAAAAAAAAAQAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAFgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAggAAAAAAAAAAAAAAAAAAAAA== | 10 | 21 | 9 | 20 | 0 | 0 | 141.080002 | 1.24338 | 50.09 | 0.436901 | 3 | 0 | 4 | 0.714286 | 7 | 0.00478 | 137.031754 | 0.000602 | 97.323555 | 0.002641 | 2.054787 | methyl 5-cyanopentanoate;5-cyanopentanoic acid methyl ester;5-cyanovaleric acid methyl ester;Pentanoic acid, 5-cyano-, methyl ester;Valeric acid, 5-cyano-, methyl ester | methyl 5-cyanopentanoate | GDB10_2.2M_Full | 0train
|
|||||
InChI=1S/C8H11NO/c1-4-7(5-9)8(10)6(2)3/h1,6-8,10H,2-3H3 | AVDRNBCTNKYVSJ-UHFFFAOYSA-N | [C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][#C][C][#N] | CC(C)C(O)C(C#C)C#N | C8H11NO | AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAQAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAACAABAAIAAACAAAAAAAAAAABAACAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAA== | 10 | 21 | 9 | 20 | 0 | 0 | 137.080002 | 0.77628 | 44.02 | 0.571323 | 2 | 1 | 2 | 0.625 | 6 | 0.005949 | 158.677063 | 0.000639 | 82.003258 | 0.002377 | 4.297531 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C9H16O/c1-8(10)5-6-9(7-8)3-2-4-9/h10H,2-7H2,1H3 | BXQGTJLUJQGLHC-UHFFFAOYSA-N | [C][C][Branch1][C][O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2] | CC1(O)CCC2(CCC2)C1 | C1CCC2(C1)CCC2 | C9H16O | AAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAQAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAAAEgAAAAAAAAAAAAAABAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAA== | 10 | 26 | 11 | 27 | 2 | 0 | 140.119995 | 2.0916 | 20.23 | 0.545961 | 1 | 1 | 0 | 1 | 5 | 0.037569 | 144.807251 | 0.000745 | 74.169922 | 0.002595 | 3.962142 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H7N3S/c1-3-4-5(7)9(2)10-6(4)8/h1,7H,8H2,2H3 | CEOQFUXTZZVJBB-UHFFFAOYSA-N | [C][N][S][C][Branch1][C][N][=C][Branch1][Ring1][C][#C][C][Ring1][Branch2][=N] | CN1SC(N)=C(C#C)C1=N | N=c1ccs[nH]1 | C6H7N3S | AAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAEAAAAAAAAACAAAAAAAAADAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAACACAAAAAAEAAAACAAAAAAAAAAgAAAAAAAAAAAAACAAAIAAAAAAABAAAAAAAAAAAAAAAAAEAAAAAAABAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAgAAAAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 1 | 153.039993 | 0.12957 | 54.799999 | 0.511313 | 4 | 2 | 0 | 0.166667 | 9 | 0.004566 | 338.855408 | 0.000702 | 135.966263 | 0.002595 | 4.338613 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C5H7N3O2/c1-8-4(6)3(2-7-8)5(9)10/h2-3,6H,1H3,(H,9,10) | HLGXRLORQUOOMJ-UHFFFAOYSA-N | [C][N][N][=C][C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Ring1][Branch2][=N] | CN1N=CC(C(O)=O)C1=N | N=C1CC=NN1 | C5H7N3O2 | AAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAABCAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAACAgAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAACAAAAAAgAAAAAAAAAAAAAAAAAAAAAABAAAAAAABAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAgCACAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAABAAAAAAgAAAAAAAAAA== | 10 | 17 | 10 | 17 | 1 | 0 | 141.050003 | -0.40433 | 76.75 | 0.521019 | 3 | 2 | 1 | 0.4 | 8 | 0.005087 | 210.938599 | 0.000725 | 127.147346 | 0.00273 | 4.402629 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H12O3/c1-7(2,10-5-8)3-6-4-9-6/h5-6H,3-4H2,1-2H3 | ABEYKLXTLXXZFA-UHFFFAOYSA-N | [C][C][Branch1][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Ring1][O][C][=O] | CC(C)(CC1CO1)OC=O | C1CO1 | C7H12O3 | AAAAAAAAAAAACAEACAAEAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAABAAEAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAADAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAAgAAAAAAAAAAAQAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAAAAAAAAAAAAAAAAAAAAA== | 10 | 22 | 10 | 22 | 1 | 0 | 144.080002 | 0.7269 | 38.830002 | 0.430936 | 3 | 0 | 4 | 0.857143 | 7 | 0.007894 | 126.812912 | 0.000661 | 115.699249 | 0.002558 | 3.937164 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H11N3O/c1-2-7-5-9-6-8-3-4-10/h4-6H,2-3H2,1H3,(H,7,8,9) | NXFBLTHPCQZKNQ-UHFFFAOYSA-N | [C][C][N][=C][N][=C][N][C][C][=O] | CCN=CN=CNCC=O | C6H11N3O | AAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAACABAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAgCAAAAAAAAAAAAAAAAAAAAAAAQQAAAAAAAAAgAgAAAIAAAAAAAAAQAAAAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAAIAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQ== | 10 | 21 | 9 | 20 | 0 | 0 | 141.089996 | -0.1486 | 53.82 | 0.250412 | 2 | 1 | 5 | 0.5 | 5 | 0.005013 | 130.95462 | 0.000733 | 120.732315 | 0.002739 | 4.644326 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C7H5NO/c1-3-6(2)4-5-7(8)9/h1H,2H2,(H2,8,9) | PFTXTSNNMQJQPK-UHFFFAOYSA-N | [N][C][=Branch1][C][=O][C][#C][C][=Branch1][C][=C][C][#C] | NC(=O)C#CC(=C)C#C | C7H5NO | AAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAIAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAIAAEAAAAAAAAAAAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAACAAAAAgAAAAAAAAAAAgAAAAAAAABAAAAAAAAAAAAA== | 9 | 14 | 8 | 13 | 0 | 0 | 119.040001 | -0.3355 | 43.09 | 0.435579 | 1 | 1 | 0 | 0 | 6 | 0.004537 | 233.867325 | 0.000661 | 90.398743 | 0.002267 | 4.493425 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C9H14O/c1-7-2-3-9(6-7)10-8-4-5-8/h2,8-9H,3-6H2,1H3 | RFOPLOJSANCZKB-UHFFFAOYSA-N | [C][C][=C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][C][Ring1][Ring1] | CC1=CCC(C1)OC1CC1 | C1=CCC(OC2CC2)C1 | C9H14O | AAAAAAAAAAAIAAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIAIAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAA== | 10 | 24 | 11 | 25 | 2 | 0 | 138.100006 | 2.2741 | 9.23 | 0.531773 | 1 | 0 | 2 | 0.777778 | 7 | 0.01031 | 156.111206 | 0.000638 | 89.359398 | 0.002602 | 3.43995 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H11N3O/c7-5-3-6(5)9-1-2-10-4-8-9/h4-6H,1-3,7H2 | LBQXYROKAXMVCP-UHFFFAOYSA-N | [N][C][C][C][Ring1][Ring1][N][C][C][O][C][=N][Ring1][=Branch1] | NC1CC1N1CCOC=N1 | C1=NN(C2CC2)CCO1 | C6H11N3O | AAAAAAAAAAAAAAAAAAAAAIAAAgAAAAAgAAAAEAAAAAAAAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAEAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAEAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAQAAAAABAAAAAAAEAAAAAAAAAAAIAAAAABAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAAAAAAAACAAAA== | 10 | 21 | 11 | 22 | 2 | 0 | 141.089996 | -0.6385 | 50.849998 | 0.528226 | 4 | 1 | 1 | 0.833333 | 8 | 0.006264 | 159.071915 | 0.000743 | 152.58194 | 0.003238 | 4.975535 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H7NO3/c1-8-6-4-2-7-10-5(4)3-9-6/h2,6H,3H2,1H3 | KNXPPTFRFIFSAK-UHFFFAOYSA-N | [C][O][C][O][C][C][=C][Ring1][Branch1][C][=N][O][Ring1][Branch1] | COC1OCC2=C1C=NO2 | c1noc2c1COC2 | C6H7NO3 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAEAAAAAAAAAEAAQIAAAAAAAAAAAAAADAAAAAAAAAAAAAAAQAAEIAAAAAAAEAAACAAAAAAAAAAAAAAAAAAAQAAAAAAgAAAAAAAAAAAEAAAgAAAAAAAAIAAAgIAAAAAhAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgAAAAAAACAAAAAAAAAAAAAAAAAAAA== | 10 | 17 | 11 | 18 | 2 | 1 | 141.039993 | 0.8498 | 44.490002 | 0.581143 | 4 | 0 | 1 | 0.5 | 8 | 0.006714 | 232.651733 | 0.000709 | 129.29097 | 0.002799 | 4.381897 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C14H26N2O/c1-14-6-2-3-10(4-7-14)11-5-8-16-9-12(15)13(11)17-14/h10-13,16H,2-9,15H2,1H3 | XXWMKBHRRBTSPV-UHFFFAOYSA-N | [C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][C][C][C][N][C][C][Branch1][C][N][C][Ring1][Branch2][O][Ring1][S] | CC12CCCC(CC1)C1CCNCC(N)C1O2 | C1CC2CCC(C1)C1CCNCCC1O2 | C14H26N2O | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAIAAAAAAAABAAAAACAAAACAAAAAAAAAAAAAAAIAAAAEAAAAAAAAAAAAAAAAAAAAIAAABAAAAAAgEACAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAABAAAAAAAAAAAAAgQAAAAEkAAAAAIAAQAAAABAAQICAAAAAABAIAABAAABAAAABAAIAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAA== | 17 | 43 | 19 | 45 | 3 | 0 | 238.199997 | 1.661 | 47.279999 | 0.674553 | 3 | 2 | 0 | 1 | 9 | 6.883028 | 283.395782 | 0.0011 | 182.800751 | 0.006832 | 5.273674 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C9H16O/c1-5-8-6-7(2)9(3,4)10-8/h6-7H,5H2,1-4H3 | JDXWEDQFXNCZFP-UHFFFAOYSA-N | [C][C][C][=C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2] | CCC1=CC(C)C(C)(C)O1 | C1=COCC1 | C9H16O | AAAAAAAAAABAAAEAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAACAAAAAAgAAAAAEgAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQAACAAAAAAAAAAABAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAAA== | 10 | 26 | 10 | 26 | 1 | 0 | 140.119995 | 2.7252 | 9.23 | 0.543843 | 1 | 0 | 1 | 0.777778 | 6 | 0.008312 | 156.111206 | 0.000674 | 92.264664 | 0.002443 | 4.062051 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C10H11N3O3S/c1-3-10-5-9(10,6-11)7(17(12,14)15)8(13-10)16-4-2/h1,7H,4-5H2,2H3,(H2,12,14,15) | XFUOTRMCHDCYOE-UHFFFAOYSA-N | [C][C][O][C][=N][C][Branch2][Ring1][Ring2][C][C][Ring1][Ring1][Branch1][Ring1][C][#N][C][Ring1][Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][#C] | CCOC1=NC2(CC2(C#N)C1S(N)(=O)=O)C#C | C1=NC2CC2C1 | C10H11N3O3S | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAIAAAEAAAAEgAAAAAAAAQAAAAAAAAEAAAAAEAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAgCABAAABACAAAAAAAAAAAAAEABAAACAAAAAAAAAAAAAAAAgCEAAAAAAAEAEAAAAAAgAAAAAEgAAAAAAAKAAAAAAAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAARAAABAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAQABAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAACAAAAAAAQAAAAAACAA== | 17 | 28 | 18 | 29 | 2 | 0 | 253.050003 | -0.62222 | 105.540001 | 0.661617 | 5 | 1 | 2 | 0.6 | 14 | 0.053826 | 582.897827 | 0.001136 | 264.728821 | 0.006793 | 5.174067 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C9H16O/c1-4-6-9(7-10-9)8(3)5-2/h3-7H2,1-2H3 | LGOUTKILQDBNNG-UHFFFAOYSA-N | [C][C][C][C][Branch1][Branch1][C][O][Ring1][Ring1][C][=Branch1][C][=C][C][C] | CCCC1(CO1)C(=C)CC | C1CO1 | C9H16O | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAQAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAgAAAAAAAAAACAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAADIAAAAAAAAAAAAAAAAQAAEAAAAAAAAAAAAAAAEIAAAAAEgAAAAAAAAAAAAAAAAACAAAAAAAAAQAAAAAAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 26 | 10 | 26 | 1 | 0 | 140.119995 | 2.5217 | 12.53 | 0.431551 | 1 | 0 | 4 | 0.777778 | 6 | 0.007154 | 133.663696 | 0.000647 | 95.339851 | 0.002683 | 3.937372 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C6H6N2O2/c1-9-5-4-7-8-2-3-10-6(5)8/h2-4H,1H3 | BQSTWNHSPSXEPM-UHFFFAOYSA-N | [C][O][C][=C][O][C][=C][N][Ring1][Branch1][N][=C][Ring1][Branch2] | COC1=C2OC=CN2N=C1 | c1cc2occn2n1 | C6H6N2O2 | AAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAACAAAAAAAAAAAAAAAgICAAAAAAAAgAAAAAAAAAAAACAAAAAAAAAAAAAAAAIAAAAAgAAAAAgAAAAAAAAAAAAAAAAAACAAAIAAAAAAAAAAAAAAAAAAAAAABAAAAACAEAAAAAAAAAAAAAAAACAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAgAAAAAAAAAAAAAABAAAAEAAAAAAAA== | 10 | 16 | 11 | 17 | 2 | 2 | 138.039993 | 0.9359 | 39.669998 | 0.588202 | 4 | 0 | 1 | 0.166667 | 7 | 0.007205 | 335.993439 | 0.000723 | 150.843338 | 0.002819 | 3.355483 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C15H32N2/c1-5-12-7-13(16)9-14(15(17)8-12)11(4)6-10(2)3/h10-15H,5-9,16-17H2,1-4H3 | UBMZKDOLVCFDRT-UHFFFAOYSA-N | [C][C][C][C][C][Branch1][C][N][C][C][Branch1][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][N][C][Ring1][#C] | CCC1CC(N)CC(C(C)CC(C)C)C(N)C1 | C1CCCCCC1 | C15H32N2 | AgAAIBAQAAAAAAMAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAgAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAABAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAQAAAAAAAAAAAAgAAAAAAAAACAAAAQAAAAAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAIAQAAAAAAAA== | 17 | 49 | 17 | 49 | 1 | 0 | 240.259995 | 3.1495 | 52.040001 | 0.741705 | 2 | 2 | 4 | 1 | 7 | 0.564056 | 214.967361 | 0.00101 | 127.741852 | 0.006193 | 4.223452 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H6N2O2/c1-2-3-8-4-6(9)10-5-7-8/h1,5H,3-4H2 | UPEOBAKZUCAGBR-UHFFFAOYSA-N | [O][=C][C][N][Branch1][Ring2][C][C][#C][N][=C][O][Ring1][=Branch2] | O=C1CN(CC#C)N=CO1 | O=C1CNN=CO1 | C6H6N2O2 | AAAAAAEAAAAAAAEAAAAAAAAAAgAABAAAAAAAAAAAAAAAAAAAAAAABAAAAgAAAAAEAAAAAAAAABAAAAAAAAAAAAAAAQBAAAAAAAAAAAAAAAAABAEABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACECAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAABAAAAAAIBAAAAAAAAAACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAEBAAAAAAAAAAAAAAAAA== | 10 | 16 | 10 | 16 | 1 | 0 | 138.039993 | -0.5783 | 41.900002 | 0.35941 | 4 | 0 | 1 | 0.333333 | 8 | 0.004731 | 204.283585 | 0.000675 | 141.673416 | 0.002692 | 4.486841 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C10H15NO2/c1-9-3-5-6(9)7-8(11-7)10(9,2)13-4-12-5/h5-8,11H,3-4H2,1-2H3 | ITPHWCAUHWYDIO-UHFFFAOYSA-N | [C][C][C][C][O][C][O][C][Ring1][#Branch1][Branch1][C][C][C][N][C][Ring1][Ring1][C][Ring1][N][Ring1][#Branch2] | CC12CC3OCOC1(C)C1NC1C23 | C1OC2CC3C(O1)C1NC1C23 | C10H15NO2 | AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAABAAAgoAAAAAEgCAAAAAAAQAAAAAAAARAAAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAQAAAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAgAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAA== | 13 | 28 | 16 | 31 | 4 | 0 | 181.110001 | 0.4982 | 40.400002 | 0.553093 | 3 | 1 | 0 | 1 | 8 | 0.585633 | 292.649323 | 0.000943 | 187.251617 | 0.004493 | 6.157335 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H8N2O2/c1-4-5(2-7)8-3-6(9)10-4/h4-5,8H,3H2,1H3 | LYJVQMNEWILCLO-UHFFFAOYSA-N | [C][C][O][C][=Branch1][C][=O][C][N][C][Ring1][#Branch1][C][#N] | CC1OC(=O)CNC1C#N | O=C1CNCCO1 | C6H8N2O2 | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAABQEAFAAAAAAABAAAQAAAAABAAAAAAAAAAAAABAAAAAAAAEAAAAAAAAQAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAEAAAAAAAAABABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAACAAACAAAAAAAAAAAIAAAAAAA== | 10 | 18 | 10 | 18 | 1 | 0 | 140.059998 | -0.58652 | 62.119999 | 0.456835 | 4 | 1 | 0 | 0.666667 | 7 | 0.005689 | 184.677063 | 0.000667 | 139.630814 | 0.002777 | 4.515191 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C13H23N3O/c1-3-4-10-8(2)12(17)9-6-16-13(10,7-15)11(9)5-14/h8-12,16-17H,3-6,14H2,1-2H3 | YGJXBNKJKUEALT-UHFFFAOYSA-N | [C][C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][N][C][Ring1][=Branch2][Branch1][Ring1][C][#N][C][Ring1][#Branch1][C][N] | CCCC1C(C)C(O)C2CNC1(C#N)C2CN | C1CC2CNC(C1)C2 | C13H23N3O | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAABAAQAQAAAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAEACAAAAAAAAAAAAAAAABAAAAAAAAABAAAgAAAAAAAAAAAABBABIACAAABAAAAAAAAgAAAAEAAAAAAAAAgAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAIAAAAgACAAAAAgAAAAAAABAAAABDAAAQAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAACAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 17 | 40 | 18 | 41 | 2 | 0 | 237.179993 | 0.46998 | 82.07 | 0.66618 | 4 | 3 | 3 | 0.923077 | 9 | 1.734283 | 327.116486 | 0.001277 | 183.444595 | 0.007013 | 5.978111 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C7H10O3/c1-6(4-3-5-8)10-7(2)9/h3-4,8H,1,5H2,2H3 | WRVPRPARHHCTQE-UHFFFAOYSA-N | [C][C][=Branch1][C][=O][O][C][=Branch1][C][=C][C][=C][C][O] | CC(=O)OC(=C)C=CCO | C7H10O3 | AAAAgAAAABAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAEIACAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAACAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA== | 10 | 20 | 9 | 19 | 0 | 0 | 142.059998 | 0.6117 | 46.529999 | 0.356554 | 3 | 1 | 3 | 0.285714 | 6 | 0.004853 | 158.234161 | 0.000674 | 106.019547 | 0.002622 | 3.524241 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C11H18N2O4/c1-7-3-11(13-6-14)4-12-9(15)8(11)17-5-10(7,2)16/h6-8,16H,3-5H2,1-2H3,(H,12,15)(H,13,14) | UPEIUHOZVHZPBG-UHFFFAOYSA-N | [C][C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][O][C][C][Ring1][O][Branch1][C][C][O][N][C][=O] | CC1CC2(CNC(=O)C2OCC1(C)O)NC=O | O=C1NCC2CCCCOC12 | C11H18N2O4 | AAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAABAEAgAFAAAAAABAAAAAAAAAAAYQAAACAAAAAAAQAgAAAAEAAAAAAAAAAAAAQAAgABAAAEgAAAAAAAAQAAAAABQAAAAAAAAAAAQAAAAAABAAAgCAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAABAAAAAAAQAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAQABA== | 17 | 35 | 18 | 36 | 2 | 0 | 242.130005 | -1.223 | 87.660004 | 0.529476 | 4 | 3 | 2 | 0.818182 | 10 | 0.600179 | 366.482941 | 0.001171 | 248.879181 | 0.006714 | 5.065891 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C6H9N3O/c1-5-2-6(3-10-5)9-8-4-7/h4H,1-3H2,(H2,7,8) | FPAVXGJPDLFLQG-UHFFFAOYSA-N | [C][=C][C][C][Branch1][Branch1][C][O][Ring1][Branch1][=N][N][C][=N] | C=C1CC(CO1)=NNC=N | C=C1CC(=N)CO1 | C6H9N3O | AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAADAAAAAAAAAAAAAIAAAAAAEAAAAIAAgAAAAAAAAAAAAAAAAAAAAAAAAKAAAAAAAEIAABAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAACAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAABIAAAAEAAAAAAAAAAAIAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 10 | 19 | 1 | 0 | 139.070007 | 0.47307 | 57.470001 | 0.331748 | 3 | 2 | 2 | 0.333333 | 8 | 0.004378 | 185.431946 | 0.000658 | 133.238831 | 0.002761 | 4.947013 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/2C4H9N.4CH3.2Sn/c2*1-4(2,3)5;;;;;;/h2*1-3H3;4*1H3;; | QQLHPZFHGOCLGR-UHFFFAOYSA-N | [C][C][Branch1][C][C][Branch1][C][C][NH0].[C][C][Branch1][C][C][Branch1][C][C][NH0].[CH3].[CH3].[CH3].[CH3].[Sn].[Sn] | CC(C)(C)[N].CC(C)(C)[N].[CH3].[CH3].[CH3].[CH3].[Sn].[Sn] | C12H30N2Sn2 | AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAIAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 16 | 46 | 8 | 38 | 0 | 0 | 442.049988 | 2.74676 | 44.599998 | 0.52112 | 0 | 0 | 0 | 0.666667 | 4 | 0.265715 | 60 | 0.001314 | 26.643856 | 0.001902 | 3.912113 | 62948-83-8 | 1,3-ditert-butyl-2,2,4,4-tetramethyl-1,3,2,4-diazadistannetidine;62948-83-8;1,3,2,4-Diazadistannetane, 1,3-di(tert-butyl)-2,2,4,4-tetramethyl- | 1,3-ditert-butyl-2,2,4,4-tetramethyl-1,3,2,4-diazadistannetidine | NIST_Full | 0train
|
||||
InChI=1S/C6H9NO3/c1-4-5(3-9-2)7-10-6(4)8/h4H,3H2,1-2H3 | HBIBJVDUGIISCN-UHFFFAOYSA-N | [C][O][C][C][=N][O][C][=Branch1][C][=O][C][Ring1][=Branch1][C] | COCC1=NOC(=O)C1C | O=C1CC=NO1 | C6H9NO3 | AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAABAEEAACAAAAACAAAAgIACAAAAAAAAAAAAgAAAAAAAgAEAAAAIAAAAAAAAAAgAAgAAAAAAgAAAAAABAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== | 10 | 19 | 10 | 19 | 1 | 0 | 143.059998 | 0.1817 | 47.889999 | 0.517945 | 4 | 0 | 2 | 0.666667 | 7 | 0.005198 | 175.831741 | 0.000642 | 143.215775 | 0.002702 | 4.030147 | GDB10_2.2M_Full | 0train
|
||||||
InChI=1S/C7H18N2O/c1-6(4-8)3-7(5-9)10-2/h6-7H,3-5,8-9H2,1-2H3 | GGBOHVIQIGEQCA-UHFFFAOYSA-N | [C][O][C][Branch1][Ring1][C][N][C][C][Branch1][C][C][C][N] | COC(CN)CC(C)CN | C7H18N2O | AgAAAAAAAAAAAAEAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAACAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAggAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAQAAA== | 10 | 28 | 9 | 27 | 0 | 0 | 146.139999 | -0.055 | 61.27 | 0.571169 | 3 | 2 | 5 | 1 | 6 | 0.00492 | 74.006355 | 0.000604 | 91.892227 | 0.002554 | 3.704542 | GDB10_2.2M_Full | 0train
|
|||||||
InChI=1S/C12H23N3O/c1-12(9-15-16)4-2-5-14-11-3-6-13-8-10(12)7-11/h9-11,13-14,16H,2-8H2,1H3 | BZRHADHKTXEXTA-UHFFFAOYSA-N | [C][C][Branch1][S][C][C][C][N][C][C][C][N][C][C][Ring1][O][C][Ring1][#Branch1][C][=N][O] | CC1(CCCNC2CCNCC1C2)C=NO | C1CCC2CNCCC(C2)NC1 | C12H23N3O | AAAAAAAAAAAAAAAAAAAAAEAAAAAAAAEAAAAAAAAAAAAAAAAAAAACAAACgAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAgAAAABAAAAAIAAAAAAIAAgAAIAAAAAAAAAAAAAAAAAAAEAAAAAQAAAAAAAAAAgQAAAAEgEAAAAAAAQAAAAABAQACAAICAAAAAAAAAAABAAQABAAIAAAAAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAACAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAA== | 16 | 39 | 17 | 40 | 2 | 0 | 225.179993 | 1.2043 | 56.650002 | 0.35698 | 4 | 3 | 1 | 0.916667 | 8 | 0.364154 | 256.648438 | 0.001032 | 179.791199 | 0.006038 | 5.342134 | GDB17_50M_Random_Sample_100k | 0train
|
||||||
InChI=1S/C8H18N2/c1-6(2)9-8-5-10(4)7(8)3/h6-9H,5H2,1-4H3 | QUZHJHUCICTGLC-UHFFFAOYSA-N | [C][C][Branch1][C][C][N][C][C][N][Branch1][C][C][C][Ring1][Branch1][C] | CC(C)NC1CN(C)C1C | C1CNC1 | C8H18N2 | AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgQAAAAAgAAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAACAAAAgAAAAAAAAAAAgAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACAAAAAA== | 10 | 28 | 10 | 28 | 1 | 0 | 142.149994 | 0.6869 | 15.27 | 0.609912 | 2 | 1 | 2 | 1 | 5 | 0.012799 | 111.825218 | 0.000629 | 114.088455 | 0.002539 | 3.806173 | GDB10_2.2M_Full | 0train
|
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