SAMPLE_KEY_mol stringlengths 11 11 | SAMPLE_KEY_img stringlengths 11 11 | SMILES stringlengths 7 225 | mol_embedding_reduced listlengths 2 2 | img_embedding_reduced listlengths 2 2 | mol_embedding listlengths 512 512 | img_embedding listlengths 512 512 | image imagewidth (px) 100 100 | distance float64 0.72 1.64 | index int64 0 30.4k | smiles_image imagewidth (px) 300 300 |
|---|---|---|---|---|---|---|---|---|---|---|
26767-P20-1 | 26767-P20-6 | COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1 | [
12.03738021850586,
3.9518144130706787
] | [
5.947620391845703,
-4.1966753005981445
] | [
-0.04649124667048454,
0.029451491311192513,
-0.044758450239896774,
-0.06941099464893341,
-0.04436499625444412,
0.004345808178186417,
0.03382732719182968,
-0.05284674093127251,
-0.026260193437337875,
0.011262016370892525,
-0.009653739631175995,
0.020301075652241707,
0.029441148042678833,
-0... | [
-0.04622897505760193,
0.05827419459819794,
0.027962513267993927,
-0.06112421303987503,
-0.029069574549794197,
-0.08589260280132294,
0.09976333379745483,
-0.028017399832606316,
0.06350252777338028,
0.02981541119515896,
-0.0024683803785592318,
0.02153511345386505,
-0.014017367735505104,
-0.0... | 1.142446 | 30,400 | ||
26767-P21-1 | 26771-P21-2 | COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1 | [
12.041274070739746,
3.9593584537506104
] | [
5.9101338386535645,
-4.20761251449585
] | [
-0.04649124667048454,
0.029451491311192513,
-0.044758450239896774,
-0.06941099464893341,
-0.04436499625444412,
0.004345808178186417,
0.03382732719182968,
-0.05284674093127251,
-0.026260193437337875,
0.011262016370892525,
-0.009653739631175995,
0.020301075652241707,
0.029441148042678833,
-0... | [
0.008605562150478363,
-0.00039336681948043406,
0.02065844088792801,
0.025573821738362312,
-0.07857973128557205,
-0.08020059764385223,
0.0728880912065506,
-0.04884979873895645,
-0.006152136251330376,
-0.023040493950247765,
0.02268398366868496,
0.07749040424823761,
0.012554990127682686,
-0.0... | 1.244805 | 30,401 | ||
26767-P23-1 | 26768-P24-2 | CN1[C@@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]2COc2ccc(NC(=O)c3cccc(F)c3)cc2C1=O | [
-11.38652229309082,
12.249579429626465
] | [
6.126816272735596,
-4.610189437866211
] | [
-0.033472876995801926,
0.05195777863264084,
0.024539077654480934,
-0.041022464632987976,
0.051080960780382156,
-0.030297333374619484,
-0.031455568969249725,
0.0005942765274085104,
0.042998090386390686,
0.02620377205312252,
-0.004102818202227354,
-0.0037696033250540495,
-0.005824048537760973,... | [
0.006449094042181969,
0.0038029286079108715,
0.03879660740494728,
0.006239000242203474,
-0.01919294148683548,
-0.014052148908376694,
0.021570947021245956,
-0.04032479226589203,
-0.1288226842880249,
-0.031083790585398674,
-0.021976573392748833,
0.04337658733129501,
0.02814648114144802,
-0.0... | 1.382654 | 30,402 |
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