smiles stringlengths 1 27 | y listlengths 6 6 |
|---|---|
C | [
0,
13.210000038146973,
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0.11710000038146973,
0.504800021648407,
6.468999862670898
] |
N | [
1.625599980354309,
9.460000038146973,
-0.25699999928474426,
0.08290000259876251,
0.3398999869823456,
6.315999984741211
] |
O | [
1.851099967956543,
6.309999942779541,
-0.29280000925064087,
0.06870000064373016,
0.36149999499320984,
6.001999855041504
] |
C#C | [
0,
16.280000686645508,
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0.050599999725818634,
0.335099995136261,
8.574000358581543
] |
C#N | [
2.893699884414673,
12.989999771118164,
-0.36039999127388,
0.019099999219179153,
0.37959998846054077,
6.2779998779296875
] |
C=O | [
2.1089000701904297,
14.180000305175781,
-0.2669999897480011,
-0.0406000018119812,
0.22630000114440918,
6.413000106811523
] |
CC | [
0,
23.950000762939453,
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0.10409999638795853,
0.4426000118255615,
10.097999572753906
] |
CO | [
1.5257999897003174,
16.969999313354492,
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0.07840000092983246,
0.34369999170303345,
8.75100040435791
] |
C#CC | [
0.7156000137329102,
28.780000686645508,
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0.06129999831318855,
0.3222000002861023,
12.482000350952148
] |
CC#N | [
3.8266000747680664,
24.450000762939453,
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0.03759999945759773,
0.36399999260902405,
10.286999702453613
] |
CC=O | [
2.56820011138916,
25.110000610351562,
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0.23420000076293945,
11.218999862670898
] |
NC=O | [
3.728600025177002,
21.56999969482422,
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0.03020000085234642,
0.28450000286102295,
10.890000343322754
] |
CCC | [
0.059700001031160355,
34.75,
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0.09489999711513519,
0.4178999960422516,
14.84000015258789
] |
CCO | [
1.413100004196167,
27.8700008392334,
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0.07980000227689743,
0.3416999876499176,
13.545999526977539
] |
COC | [
1.1502000093460083,
28.1299991607666,
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0.09099999815225601,
0.3434999883174896,
12.934000015258789
] |
C1CC1 | [
0.0005000000237487257,
30.81999969482422,
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0.10419999808073044,
0.3930000066757202,
11.041000366210938
] |
C1CO1 | [
1.7675000429153442,
24.040000915527344,
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0.10419999808073044,
0.3723999857902527,
9.175999641418457
] |
CC(C)=O | [
2.7362000942230225,
35.529998779296875,
-0.24310000240802765,
-0.008700000122189522,
0.23440000414848328,
16.89299964904785
] |
CC(N)=O | [
3.636699914932251,
31.829999923706055,
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0.034699998795986176,
0.2782999873161316,
16.56100082397461
] |
NC(N)=O | [
3.4869000911712646,
28.06999969482422,
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0.05559999868273735,
0.3050999939441681,
15.291999816894531
] |
CC(C)C | [
0.08969999849796295,
45.459999084472656,
-0.3167000114917755,
0.08429999649524689,
0.4009999930858612,
20.273000717163086
] |
CC(C)O | [
1.4258999824523926,
38.58000183105469,
-0.2612000107765198,
0.07400000095367432,
0.335099995136261,
19.052000045776367
] |
C#CC#C | [
0,
38.52000045776367,
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0.2386000007390976,
15.312000274658203
] |
C#CC#N | [
3.7920000553131104,
32.65999984741211,
-0.3102000057697296,
-0.05429999902844429,
0.25589999556541443,
12.930000305175781
] |
N#CC#N | [
0.002300000051036477,
27.700000762939453,
-0.36959999799728394,
-0.09260000288486481,
0.2770000100135803,
10.39799976348877
] |
C#CC=O | [
2.782399892807007,
31.139999389648438,
-0.2777000069618225,
-0.07349999994039536,
0.20419999957084656,
13.048999786376953
] |
N#CC=O | [
2.311199903488159,
26.25,
-0.3165999948978424,
-0.10999999940395355,
0.20659999549388885,
11.329000473022461
] |
O=CC=O | [
0.0020000000949949026,
26.1200008392334,
-0.2667999863624573,
-0.11129999905824661,
0.15549999475479126,
12.147000312805176
] |
CC#CC | [
0,
42.31999969482422,
-0.24120000004768372,
0.06840000301599503,
0.30959999561309814,
17.44700050354004
] |
C#CCC | [
0.7067000269889832,
40.09000015258789,
-0.25920000672340393,
0.05660000070929527,
0.3156999945640564,
17.1299991607666
] |
CCC#N | [
3.92330002784729,
35.380001068115234,
-0.3212999999523163,
0.03400000184774399,
0.35530000925064087,
14.98799991607666
] |
N#CCN | [
4.436100006103516,
31.809999465942383,
-0.26829999685287476,
0.01730000041425228,
0.2854999899864197,
14.48799991607666
] |
C#CCO | [
1.7210999727249146,
33.099998474121094,
-0.25949999690055847,
0.027699999511241913,
0.287200003862381,
15.854999542236328
] |
N#CCO | [
4.678800106048584,
28.559999465942383,
-0.301800012588501,
0.002199999988079071,
0.30390000343322754,
13.845000267028809
] |
CCC=O | [
2.674099922180176,
35.83000183105469,
-0.25,
-0.020500000566244125,
0.22949999570846558,
15.954000473022461
] |
CNC=O | [
3.7070999145507812,
32.779998779296875,
-0.2515999972820282,
0.03350000083446503,
0.2851000130176544,
15.057999610900879
] |
COC=O | [
3.9200000762939453,
29.469999313354492,
-0.28139999508857727,
0.007400000002235174,
0.2888000011444092,
13.885000228881836
] |
O=CCO | [
1.7340999841690063,
28.530000686645508,
-0.25369998812675476,
-0.0340999998152256,
0.21960000693798065,
14.779999732971191
] |
CCCC | [
0,
45.709999084472656,
-0.31700000166893005,
0.09369999915361404,
0.4106999933719635,
19.667999267578125
] |
CCCO | [
1.3401999473571777,
38.61000061035156,
-0.26190000772476196,
0.08100000023841858,
0.34290000796318054,
18.430999755859375
] |
CCOC | [
1.0362999439239502,
39.34000015258789,
-0.25029999017715454,
0.0925000011920929,
0.34279999136924744,
17.88800048828125
] |
OCCO | [
0.007499999832361937,
31.420000076293945,
-0.25940001010894775,
0.058400001376867294,
0.31790000200271606,
16.836999893188477
] |
CC1CC1 | [
0.1136000007390976,
41.959999084472656,
-0.2727000117301941,
0.10119999945163727,
0.37380000948905945,
16.489999771118164
] |
CC1CO1 | [
1.812000036239624,
35.0099983215332,
-0.26330000162124634,
0.10520000010728836,
0.3684999942779541,
14.763999938964844
] |
CN1CC1 | [
1.1353000402450562,
39.02000045776367,
-0.2303999960422516,
0.09679999947547913,
0.32710000872612,
15.29800033569336
] |
OC1CC1 | [
1.3894000053405762,
34.63999938964844,
-0.23899999260902405,
0.07750000059604645,
0.3165999948978424,
15.678999900817871
] |
C1CCC1 | [
0,
41.83000183105469,
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0.09560000151395798,
0.3937999904155731,
14.696000099182129
] |
C1COC1 | [
1.7977999448776245,
34.560001373291016,
-0.24240000545978546,
0.08590000122785568,
0.32829999923706055,
12.914999961853027
] |
CC(C)=NO | [
0.6875,
45.369998931884766,
-0.23919999599456787,
0.019200000911951065,
0.25839999318122864,
21.615999221801758
] |
c1cc[nH]c1 | [
1.868899941444397,
43.13999938964844,
-0.2029000073671341,
0.04989999905228615,
0.25279998779296875,
14.821000099182129
] |
c1c[nH]cn1 | [
3.61929988861084,
39.130001068115234,
-0.22529999911785126,
0.03319999948143959,
0.25850000977516174,
13.371000289916992
] |
c1ccoc1 | [
0.5570999979972839,
39.20000076293945,
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0.019899999722838402,
0.24449999630451202,
13.357999801635742
] |
c1cocn1 | [
1.5081000328063965,
35.16999816894531,
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0.0010000000474974513,
0.25189998745918274,
12.039999961853027
] |
CC(C)(C)C | [
0.0003000000142492354,
56.0099983215332,
-0.31450000405311584,
0.07370000332593918,
0.3882000148296356,
26.083999633789062
] |
CC(C)(C)O | [
1.3839999437332153,
49.040000915527344,
-0.26010000705718994,
0.06639999896287918,
0.3264999985694885,
25.128000259399414
] |
C#CC(C)=O | [
2.8578999042510986,
42.02000045776367,
-0.2653999924659729,
-0.057500001043081284,
0.2079000025987625,
18.722999572753906
] |
CC(=O)C#N | [
3.335099935531616,
37.08000183105469,
-0.30070000886917114,
-0.08889999985694885,
0.2117999941110611,
16.96299934387207
] |
N#CC(=N)N | [
5.18149995803833,
38.310001373291016,
-0.27390000224113464,
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0.23010000586509705,
17.46500015258789
] |
C#CC(N)=O | [
3.7167000770568848,
38.290000915527344,
-0.2628999948501587,
-0.027699999511241913,
0.23520000278949738,
18.527000427246094
] |
CC(=O)C=O | [
0.9460999965667725,
36.5099983215332,
-0.25380000472068787,
-0.09640000015497208,
0.1573999971151352,
17.805999755859375
] |
N=C(N)C=O | [
2.770699977874756,
38.09000015258789,
-0.25609999895095825,
-0.06400000303983688,
0.19200000166893005,
17.972000122070312
] |
NC(=O)C=O | [
5.166800022125244,
33.38999938964844,
-0.2533000111579895,
-0.0763000026345253,
0.1770000010728836,
17.524999618530273
] |
C#CC(C)C | [
0.657800018787384,
51.20000076293945,
-0.258899986743927,
0.057100001722574234,
0.3160000145435333,
22.569000244140625
] |
CC(C)C#N | [
3.951200008392334,
46.22999954223633,
-0.3179999887943268,
0.0364999994635582,
0.3544999957084656,
20.466999053955078
] |
CC(N)C#N | [
2.7428998947143555,
42.869998931884766,
-0.2703999876976013,
0.027799999341368675,
0.29829999804496765,
19.945999145507812
] |
C#CC(C)O | [
1.358199954032898,
44.029998779296875,
-0.26649999618530273,
0.03359999880194664,
0.3000999987125397,
21.305999755859375
] |
CC(O)C#N | [
3.2690000534057617,
39.279998779296875,
-0.3050999939441681,
0.011500000022351742,
0.3165999948978424,
19.25200080871582
] |
CC(C)C=O | [
2.6921000480651855,
46.58000183105469,
-0.24690000712871552,
-0.018799999728798866,
0.2281000018119812,
21.43400001525879
] |
CC(O)C=O | [
2.835400104522705,
39.15999984741211,
-0.2549999952316284,
-0.027899999171495438,
0.22709999978542328,
20.3439998626709
] |
CN(C)C=O | [
3.7163000106811523,
44.41999816894531,
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0.03269999846816063,
0.2750999927520752,
19.917999267578125
] |
CC(=O)CO | [
2.9514000415802,
39.33000183105469,
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0.24369999766349792,
19.823999404907227
] |
CCC(C)=O | [
2.61680006980896,
46.189998626708984,
-0.24230000376701355,
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0.23510000109672546,
21.715999603271484
] |
CCC(N)=O | [
3.499000072479248,
42.540000915527344,
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0.03550000116229057,
0.2793000042438507,
21.374000549316406
] |
CNC(C)=O | [
3.5401999950408936,
43.61000061035156,
-0.241799995303154,
0.03869999945163727,
0.28049999475479126,
20.966999053955078
] |
CNC(N)=O | [
3.5648000240325928,
39.5099983215332,
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0.05990000069141388,
0.3034000098705292,
20.27400016784668
] |
COC(C)=N | [
1.187600016593933,
43.56999969482422,
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0.03519999980926514,
0.2948000133037567,
20.256000518798828
] |
COC(C)=O | [
1.7568999528884888,
39.33000183105469,
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0.017400000244379044,
0.2858999967575073,
19.500999450683594
] |
COC(N)=O | [
2.3289999961853027,
35.5,
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0.057500001043081284,
0.32440000772476196,
19.083999633789062
] |
NC(=O)CO | [
4.567599773406982,
35.869998931884766,
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0.027300000190734863,
0.2732999920845032,
20.089000701904297
] |
CC(C)CO | [
1.3149000406265259,
49.2599983215332,
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0.07890000194311142,
0.3418000042438507,
23.923999786376953
] |
CC(O)CO | [
2.285399913787842,
42.0099983215332,
-0.2597000002861023,
0.06310000270605087,
0.32280001044273376,
22.07200050354004
] |
CCC(C)C | [
0.061799999326467514,
56.2599983215332,
-0.3084999918937683,
0.08500000089406967,
0.39340001344680786,
25.16900062561035
] |
CCC(C)O | [
1.3894000053405762,
49.45000076293945,
-0.26170000433921814,
0.07329999655485153,
0.33500000834465027,
23.989999771118164
] |
COC(C)C | [
1.0757999420166016,
49.79999923706055,
-0.2476000040769577,
0.0860000029206276,
0.3336000144481659,
23.572999954223633
] |
CC1(C)CC1 | [
0.10679999738931656,
52.91999816894531,
-0.26330000162124634,
0.0892999991774559,
0.35260000824928284,
22.257999420166016
] |
CC1(C)CO1 | [
1.8235000371932983,
45.70000076293945,
-0.2596000134944916,
0.09099999815225601,
0.3504999876022339,
20.7189998626709
] |
CC1(O)CC1 | [
1.382200002670288,
45.849998474121094,
-0.24940000474452972,
0.07760000228881836,
0.3269999921321869,
21.170000076293945
] |
N=C1CCO1 | [
2.573199987411499,
40.189998626708984,
-0.2630000114440918,
0.027699999511241913,
0.2906999886035919,
15.510000228881836
] |
O=C1CCC1 | [
2.711899995803833,
42.77000045776367,
-0.24150000512599945,
-0.01940000057220459,
0.22220000624656677,
17.076000213623047
] |
O=C1CCN1 | [
3.667099952697754,
39.72999954223633,
-0.25,
0.03799999877810478,
0.2879999876022339,
16.100000381469727
] |
O=C1CCO1 | [
3.9339001178741455,
35.400001525878906,
-0.27880001068115234,
0.008899999782443047,
0.28780001401901245,
14.482999801635742
] |
O=C1CNC1 | [
2.525700092315674,
39.34000015258789,
-0.24369999766349792,
-0.025800000876188278,
0.21789999306201935,
16.08300018310547
] |
O=C1COC1 | [
0.8476999998092651,
35.939998626708984,
-0.2646999955177307,
-0.03519999980926514,
0.22949999570846558,
15.114999771118164
] |
CC1CCC1 | [
0.0949999988079071,
52.939998626708984,
-0.2896000146865845,
0.09269999712705612,
0.3822999894618988,
20.298999786376953
] |
CC1CCO1 | [
1.6826000213623047,
45.720001220703125,
-0.2409999966621399,
0.09149999916553497,
0.33250001072883606,
18.582000732421875
] |
CC1COC1 | [
1.8995000123977661,
45.45000076293945,
-0.2418999969959259,
0.08139999955892563,
0.32330000400543213,
18.44300079345703
] |
OC1CCC1 | [
1.4603999853134155,
45.54999923706055,
-0.25600001215934753,
0.08009999990463257,
0.3361000120639801,
19.023000717163086
] |
OC1COC1 | [
2.415800094604492,
38.58000183105469,
-0.24650000035762787,
0.06040000170469284,
0.3068999946117401,
17.3439998626709
] |
CC1CC1C | [
0.1023000031709671,
52.91999816894531,
-0.2632000148296356,
0.09399999678134918,
0.3573000133037567,
22.0049991607666
] |
CC1CC1O | [
1.3092000484466553,
45.84000015258789,
-0.251800000667572,
0.08219999819993973,
0.33399999141693115,
20.70199966430664
] |
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