position listlengths 3 29 | node_class listlengths 3 29 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
-0.019999999552965164,
1.4271999597549438,
0.18240000307559967
],
[
-0.011500000022351742,
-0.01360000018030405,
-0.026000000536441803
],
[
0.003000000026077032,
-1.2057000398635864,
-0.19189999997615814
],
[
-0.01269999984651804,
-2.6510000228881836,
-0... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1303000450134277,
0,
0
],
[
0,
7.219299793243408,
0
],
[
0,
0,
2.581900119781494
]
] | {
"object": {
"SMILES": "CC#CCC1CO1",
"SMILES_relaxed": "CC#CC[C@H]1CO1",
"targets": [
1.615399956703186,
65.94999694824219,
-6.658626079559326,
1.523837685585022,
8.182463645935059,
1137.7366943359375,
3.352116107940674,
-8393.9140625,
-8393.694335937... |
[
[
0.07259999960660934,
0.9003000259399414,
-0.8547000288963318
],
[
-0.004100000020116568,
-0.3910999894142151,
-0.18559999763965607
],
[
-0.055799998342990875,
-1.45169997215271,
0.3847000002861023
],
[
-0.1354999989271164,
-2.7541000843048096,
1.05540001... | [
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.018799781799316,
0,
0
],
[
0,
6.6031999588012695,
0
],
[
0,
0,
3.7035000324249268
]
] | {
"object": {
"SMILES": "CC#CCN1CC1",
"SMILES_relaxed": "CC#CCN1CC1",
"targets": [
1.701799988746643,
68.66000366210938,
-6.334810733795166,
1.2490025758743286,
7.583813190460205,
972.958984375,
3.6908164024353027,
-7852.69287109375,
-7852.47265625,
... |
[
[
0.24210000038146973,
1.238700032234192,
0.18440000712871552
],
[
-0.28850001096725464,
-0.005400000140070915,
-0.33160001039505005
],
[
0.49070000648498535,
-0.7333999872207642,
-0.9962999820709229
],
[
0.06199999898672104,
-1.9117000102996826,
-1.505499... | [
6,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.371000051498413,
0,
0
],
[
0,
6.712900161743164,
0
],
[
0,
0,
4.481599807739258
]
] | {
"object": {
"SMILES": "CN=COC1CC1",
"SMILES_relaxed": "CN=COC1CC1",
"targets": [
2.840399980545044,
65.73999786376953,
-6.696722030639648,
0.6884480714797974,
7.385169982910156,
1080.8004150390625,
3.6805033683776855,
-8864.1689453125,
-8863.95800781... |
[
[
0.3628999888896942,
1.358299970626831,
0.2624000012874603
],
[
-0.36160001158714294,
0.1265999972820282,
-0.3109999895095825
],
[
0.351500004529953,
-0.49889999628067017,
-1.4200999736785889
],
[
0.958299994468689,
-0.9987000226974487,
-2.334700107574463... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.057700157165527,
0,
0
],
[
0,
5.748600006103516,
0
],
[
0,
0,
5.490600109100342
]
] | {
"object": {
"SMILES": "CCC#CC1CC1",
"SMILES_relaxed": "CCC#CC1CC1",
"targets": [
0.18809999525547028,
74.88999938964844,
-6.16065788269043,
1.5211164951324463,
7.681774139404297,
1217.809326171875,
4.021053791046143,
-7416.478515625,
-7416.2587890625... |
[
[
0.004800000227987766,
1.549299955368042,
-0.04749999940395355
],
[
-0.022299999371170998,
0.01489999983459711,
0.08179999887943268
],
[
-1.3738000392913818,
-0.5349000096321106,
0.061000000685453415
],
[
-2.5016000270843506,
-0.9620000123977661,
0.036899... | [
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.495199680328369,
0,
0
],
[
0,
5.427399635314941,
0
],
[
0,
0,
3.0858001708984375
]
] | {
"object": {
"SMILES": "CCC#CC1CN1",
"SMILES_relaxed": "CCC#C[C@H]1CN1",
"targets": [
1.9313000440597534,
71.58999633789062,
-6.215080738067627,
1.03675377368927,
7.251834392547607,
1218.500732421875,
3.717374563217163,
-7852.923828125,
-7852.70605468... |
[
[
0.025499999523162842,
1.5541000366210938,
0.05420000106096268
],
[
-0.01730000041425228,
0.01590000092983246,
-0.006099999882280827
],
[
-1.3756999969482422,
-0.5145999789237976,
-0.030799999833106995
],
[
-2.5035998821258545,
-0.9383000135421753,
-0.053... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5248003005981445,
0,
0
],
[
0,
4.83519983291626,
0
],
[
0,
0,
2.953700065612793
]
] | {
"object": {
"SMILES": "CCC#CC1CO1",
"SMILES_relaxed": "CCC#C[C@H]1CO1",
"targets": [
2.0980000495910645,
67.62000274658203,
-6.691279888153076,
0.7510342597961426,
7.4423136711120605,
1214.2296142578125,
3.36436128616333,
-8393.8525390625,
-8393.6376... |
[
[
0.05719999969005585,
1.1382999420166016,
-0.746999979019165
],
[
-0.0478999987244606,
0.09489999711513519,
0.21719999611377716
],
[
-1.3832999467849731,
-0.4828999936580658,
0.18209999799728394
],
[
-2.483299970626831,
-0.9753000140190125,
0.169699996709... | [
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4558000564575195,
0,
0
],
[
0,
5.070799827575684,
0
],
[
0,
0,
3.3014001846313477
]
] | {
"object": {
"SMILES": "OCC#CC1CC1",
"SMILES_relaxed": "OCC#CC1CC1",
"targets": [
1.2051000595092773,
68.1500015258789,
-6.454540729522705,
0.9143025279045105,
7.368843078613281,
1179.1573486328125,
3.3757083415985107,
-8393.7763671875,
-8393.56054687... |
[
[
0.15379999577999115,
1.0954999923706055,
-0.7462999820709229
],
[
-0.021199999377131462,
0.11800000071525574,
0.2705000042915344
],
[
-1.3356000185012817,
-0.5213000178337097,
0.2524999976158142
],
[
-2.4430999755859375,
-0.9994999766349792,
0.2245000004... | [
8,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.295599937438965,
0,
0
],
[
0,
4.9653000831604,
0
],
[
0,
0,
3.2674999237060547
]
] | {
"object": {
"SMILES": "OCC#CC1CN1",
"SMILES_relaxed": "OCC#C[C@H]1CN1",
"targets": [
1.0870000123977661,
64.08000183105469,
-6.533453464508057,
0.492526113986969,
7.023258686065674,
1138.0401611328125,
3.0824241638183594,
-8830.2900390625,
-8830.0810... |
[
[
0.2143000066280365,
1.1473000049591064,
0.6561999917030334
],
[
0.0013000000035390258,
0.13830000162124634,
-0.319599986076355
],
[
-1.3760000467300415,
-0.3504999876022339,
-0.36550000309944153
],
[
-2.5092999935150146,
-0.760699987411499,
-0.3479000031... | [
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
5.937900066375732,
0,
0
],
[
0,
4.299799919128418,
0
],
[
0,
0,
2.8422999382019043
]
] | {
"object": {
"SMILES": "OCC#CC1CO1",
"SMILES_relaxed": "OCC#C[C@H]1CO1",
"targets": [
1.4234000444412231,
60.209999084472656,
-7.036864280700684,
0.2748349905014038,
7.311699390411377,
1153.070556640625,
2.728159189224243,
-9371.2109375,
-9371.0039062... |
[
[
0.1080000028014183,
1.355299949645996,
0.07900000363588333
],
[
-0.15449999272823334,
-0.0333000011742115,
-0.06880000233650208
],
[
0.5418999791145325,
-0.6549999713897705,
-1.0430999994277954
],
[
0.3824999928474426,
-1.8854000568389893,
-1.25670003890... | [
6,
8,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.085900068283081,
0,
0
],
[
0,
6.2916998863220215,
0
],
[
0,
0,
5.0295000076293945
]
] | {
"object": {
"SMILES": "COC=NC1CC1",
"SMILES_relaxed": "COC=NC1CC1",
"targets": [
2.795799970626831,
68.37000274658203,
-6.204195976257324,
0.631304144859314,
6.8354997634887695,
1146.295654296875,
3.6848299503326416,
-8864.205078125,
-8863.9912109375... |
[
[
-0.014600000344216824,
1.5324000120162964,
-0.18459999561309814
],
[
-0.018200000748038292,
0.022299999371170998,
0.06809999793767929
],
[
-1.4164999723434448,
-0.5993000268936157,
-0.0066999997943639755
],
[
-1.4276000261306763,
-2.111799955368042,
0.24... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4456000328063965,
0,
0
],
[
0,
6.833200454711914,
0
],
[
0,
0,
3.264699935913086
]
] | {
"object": {
"SMILES": "CCCCC1CC1",
"SMILES_relaxed": "CCCCC1CC1",
"targets": [
0.09910000115633011,
75.31999969482422,
-7.347074508666992,
2.544264554977417,
9.891338348388672,
1327.6142578125,
5.293947696685791,
-7482.6494140625,
-7482.4150390625,
... |
[
[
-0.19249999523162842,
1.5252000093460083,
-0.10999999940395355
],
[
0.04410000145435333,
0.017100000753998756,
0.006000000052154064
],
[
0.7462999820709229,
-0.576200008392334,
-1.2193000316619873
],
[
0.9866999983787537,
-2.087899923324585,
-1.110700011... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.570700168609619,
0,
0
],
[
0,
6.673699855804443,
0
],
[
0,
0,
4.404999732971191
]
] | {
"object": {
"SMILES": "CCCCC1CO1",
"SMILES_relaxed": "CCCC[C@H]1CO1",
"targets": [
1.7188999652862549,
68.41000366210938,
-7.126662254333496,
2.525216579437256,
9.651878356933594,
1262.5809326171875,
4.6410651206970215,
-8460.1650390625,
-8459.9375,
... |
[
[
-0.061500001698732376,
1.539199948310852,
-0.18960000574588776
],
[
-0.020800000056624413,
0.031199999153614044,
0.07240000367164612
],
[
-1.4023000001907349,
-0.6266000270843506,
-0.0017000000225380063
],
[
-1.363800048828125,
-2.1319000720977783,
0.259... | [
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.15880012512207,
0,
0
],
[
0,
6.738500118255615,
0
],
[
0,
0,
3.185500144958496
]
] | {
"object": {
"SMILES": "CCCCN1CC1",
"SMILES_relaxed": "CCCCN1CC1",
"targets": [
1.0427000522613525,
72.4000015258789,
-6.2395710945129395,
2.4816784858703613,
8.721248626708984,
1260.892822265625,
4.975003242492676,
-7918.94921875,
-7918.720703125,
... |
[
[
0.24529999494552612,
1.3803000450134277,
0.21610000729560852
],
[
-0.16369999945163727,
-0.03200000151991844,
-0.2085999995470047
],
[
0.7644000053405762,
-0.6128000020980835,
-1.2660000324249268
],
[
0.3086000084877014,
-1.9124000072479248,
-1.603600025... | [
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3780999183654785,
0,
0
],
[
0,
6.621600151062012,
0
],
[
0,
0,
4.509200096130371
]
] | {
"object": {
"SMILES": "CCCOC1CC1",
"SMILES_relaxed": "CCCOC1CC1",
"targets": [
0.9424999952316284,
68.80999755859375,
-6.582434177398682,
2.5497069358825684,
9.13214111328125,
1199.4664306640625,
4.63412618637085,
-8460.0087890625,
-8459.7822265625,
... |
[
[
0.24639999866485596,
1.4455000162124634,
0.047200001776218414
],
[
-0.023099999874830246,
-0.04470000043511391,
-0.07800000160932541
],
[
0.7099000215530396,
-0.5454000234603882,
-1.1751999855041504
],
[
0.5235999822616577,
-1.9300999641418457,
-1.383900... | [
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.508600234985352,
0,
0
],
[
0,
6.4293999671936035,
0
],
[
0,
0,
4.600599765777588
]
] | {
"object": {
"SMILES": "CCOCC1CC1",
"SMILES_relaxed": "CCOCC1CC1",
"targets": [
0.8346999883651733,
69.16999816894531,
-6.740260601043701,
2.5170531272888184,
9.25731372833252,
1192.5601806640625,
4.642806529998779,
-8460.0234375,
-8459.7958984375,
... |
[
[
-0.19460000097751617,
1.4336999654769897,
-0.21639999747276306
],
[
0.07479999959468842,
-0.048500001430511475,
-0.019700000062584877
],
[
0.670799970626831,
-0.5577999949455261,
-1.1952999830245972
],
[
0.9728000164031982,
-1.9336999654769897,
-1.117100... | [
6,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.4795000553131104,
0,
0
],
[
0,
6.363499641418457,
0
],
[
0,
0,
4.457200050354004
]
] | {
"object": {
"SMILES": "CCOCC1CN1",
"SMILES_relaxed": "CCOC[C@H]1CN1",
"targets": [
2.4704999923706055,
65.76000213623047,
-6.636857032775879,
2.1469783782958984,
8.783835411071777,
1156.92041015625,
4.337685585021973,
-8896.478515625,
-8896.255859375... |
[
[
-0.09570000320672989,
1.48989999294281,
-0.12780000269412994
],
[
0.03460000082850456,
-0.019999999552965164,
-0.025200000032782555
],
[
0.7239999771118164,
-0.49059998989105225,
-1.1657999753952026
],
[
0.9045000076293945,
-1.8869999647140503,
-1.170600... | [
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.520699977874756,
0,
0
],
[
0,
6.313300132751465,
0
],
[
0,
0,
4.48360013961792
]
] | {
"object": {
"SMILES": "CCOCC1CO1",
"SMILES_relaxed": "CCOC[C@H]1CO1",
"targets": [
2.380000114440918,
62.220001220703125,
-6.960672855377197,
2.3129677772521973,
9.270918846130371,
1152.495849609375,
3.987720012664795,
-9437.4755859375,
-9437.2548828... |
[
[
0.13120000064373016,
1.3401999473571777,
0.07810000330209732
],
[
-0.08190000057220459,
-0.041099999099969864,
-0.0714000016450882
],
[
0.6815999746322632,
-0.605400025844574,
-1.1155999898910522
],
[
0.382099986076355,
-2.098599910736084,
-1.18739998340... | [
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.972100019454956,
0,
0
],
[
0,
6.75,
0
],
[
0,
0,
4.195700168609619
]
] | {
"object": {
"SMILES": "COCCC1CC1",
"SMILES_relaxed": "COCCC1CC1",
"targets": [
1.0313999652862549,
68.72000122070312,
-6.79468297958374,
2.5224952697753906,
9.317178726196289,
1230.2076416015625,
4.649772644042969,
-8459.888671875,
-8459.662109375,
... |
[
[
-0.048500001430511475,
1.3280999660491943,
0.2084999978542328
],
[
-0.0210999995470047,
-0.04560000076889992,
-0.09380000084638596
],
[
-1.2853000164031982,
-0.6585000157356262,
0.026599999517202377
],
[
-1.1335999965667725,
-2.1405999660491943,
-0.30030... | [
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.345799922943115,
0,
0
],
[
0,
6.767199993133545,
0
],
[
0,
0,
2.5462000370025635
]
] | {
"object": {
"SMILES": "COCCC1CO1",
"SMILES_relaxed": "COCC[C@H]1CO1",
"targets": [
1.1692999601364136,
61.810001373291016,
-6.914412975311279,
2.5034475326538086,
9.417860984802246,
1168.8541259765625,
3.9960193634033203,
-9437.392578125,
-9437.17187... |
[
[
0.6101999878883362,
1.555299997329712,
-0.2529999911785126
],
[
0.6532999873161316,
0.17710000276565552,
0.023499999195337296
],
[
-0.22439999878406525,
-0.5723000168800354,
-0.7860999703407288
],
[
-0.09560000151395798,
-2.038100004196167,
-0.3901000022... | [
6,
8,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.873500108718872,
0,
0
],
[
0,
6.991300106048584,
0
],
[
0,
0,
3.945499897003174
]
] | {
"object": {
"SMILES": "COCCN1CC1",
"SMILES_relaxed": "COCCN1CC1",
"targets": [
0.8902999758720398,
65.70999908447266,
-6.353858470916748,
2.4653515815734863,
8.819210052490234,
1167.78369140625,
4.329494953155518,
-8896.1630859375,
-8895.94140625,
... |
[
[
-0.09700000286102295,
1.4032000303268433,
-0.25029999017715454
],
[
0.003700000001117587,
0.01549999974668026,
0.0340999998152256
],
[
-1.392199993133545,
-0.5864999890327454,
-0.04749999940395355
],
[
-1.4143999814987183,
-2.090399980545044,
0.25
],
... | [
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.202199935913086,
0,
0
],
[
0,
6.5453996658325195,
0
],
[
0,
0,
3.2736001014709473
]
] | {
"object": {
"SMILES": "OCCCC1CC1",
"SMILES_relaxed": "OCCCC1CC1",
"targets": [
1.3109999895095825,
68.06999969482422,
-7.113056659698486,
2.2014009952545166,
9.314456939697266,
1262.893310546875,
4.656902313232422,
-8460.0791015625,
-8459.8515625,
... |
[
[
-0.1177000030875206,
1.395799994468689,
0.3140999972820282
],
[
0.003000000026077032,
0.008799999952316284,
0.039400000125169754
],
[
-1.3954999446868896,
-0.5925999879837036,
0.03909999877214432
],
[
-1.398300051689148,
-2.0927999019622803,
-0.278200000... | [
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.693699836730957,
0,
0
],
[
0,
6.442999839782715,
0
],
[
0,
0,
2.313300132751465
]
] | {
"object": {
"SMILES": "OCCCC1CO1",
"SMILES_relaxed": "OCCC[C@H]1CO1",
"targets": [
2.7662999629974365,
61.16999816894531,
-7.172921180725098,
2.125209331512451,
9.29813003540039,
1200.1671142578125,
4.0035295486450195,
-9437.587890625,
-9437.36523437... |
[
[
-0.15929999947547913,
1.4155000448226929,
-0.23720000684261322
],
[
-0.012400000356137753,
0.03759999945759773,
0.07180000096559525
],
[
-1.3870999813079834,
-0.6104999780654907,
-0.020600000396370888
],
[
-1.3547999858856201,
-2.109499931335449,
0.27270... | [
8,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.896699905395508,
0,
0
],
[
0,
6.499799728393555,
0
],
[
0,
0,
3.2056000232696533
]
] | {
"object": {
"SMILES": "OCCCN1CC1",
"SMILES_relaxed": "OCCCN1CC1",
"targets": [
2.1266000270843506,
65.16000366210938,
-6.288550853729248,
2.1524205207824707,
8.440972328186035,
1196.37841796875,
4.336732864379883,
-8896.3662109375,
-8896.1435546875,
... |
[
[
0.03539999946951866,
1.277500033378601,
-0.5649999976158142
],
[
-0.14139999449253082,
0.07429999858140945,
0.15620000660419464
],
[
-1.5931999683380127,
-0.3763999938964844,
0.1315000057220459
],
[
-1.9341000318527222,
-0.5625,
-1.2367000579833984
],
... | [
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.758200168609619,
0,
0
],
[
0,
3.078400135040283,
0
],
[
0,
0,
4.637399673461914
]
] | {
"object": {
"SMILES": "OCCOC1CC1",
"SMILES_relaxed": "OCCOC1CC1",
"targets": [
2.086199998855591,
61.20000076293945,
-6.936182498931885,
2.3510637283325195,
9.287246704101562,
978.732177734375,
4.014142036437988,
-9437.515625,
-9437.3046875,
-9... |
[
[
2.021199941635132,
-0.8077999949455261,
2.6203999519348145
],
[
1.1302000284194946,
-1.1158000230789185,
1.4383000135421753
],
[
0.19249999523162842,
-0.08739999681711197,
0.8526999950408936
],
[
0.15940000116825104,
1.250100016593933,
1.3759000301361084... | [
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.143499851226807,
0,
0
],
[
0,
5.515399932861328,
0
],
[
0,
0,
4.660600185394287
]
] | {
"object": {
"SMILES": "C#CC1C(C)N1C",
"SMILES_relaxed": "C#C[C@@H]1[C@H](C)N1C",
"targets": [
1.1161999702453613,
67.23999786376953,
-6.024600505828857,
0.9714465141296387,
6.996047019958496,
748.1060791015625,
3.6624348163604736,
-7852.5556640625,
-... |
[
[
2.0113000869750977,
-0.7983999848365784,
2.6285998821258545
],
[
1.138100028038025,
-1.1187000274658203,
1.4364999532699585
],
[
0.1875,
-0.10760000348091125,
0.8396999835968018
],
[
0.15950000286102295,
1.2288000583648682,
1.3805999755859375
],
[
... | [
6,
6,
6,
6,
7,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.147600173950195,
0,
0
],
[
0,
4.456000328063965,
0
],
[
0,
0,
4.654099941253662
]
] | {
"object": {
"SMILES": "CC1C(C#N)N1C",
"SMILES_relaxed": "C[C@H]1[C@@H](C#N)N1C",
"targets": [
3.110300064086914,
61.91999816894531,
-6.721211910247803,
0.3918439447879791,
7.113056659698486,
721.2183837890625,
3.3839263916015625,
-8290.8505859375,
-8... |
[
[
-0.11909999698400497,
1.5631999969482422,
0.07289999723434448
],
[
0.024000000208616257,
0.06239999830722809,
-0.039799999445676804
],
[
0.6897000074386597,
-0.6180999875068665,
-1.2062000036239624
],
[
1.2796000242233276,
0.13349999487400055,
-2.3777999... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.42110013961792,
0,
0
],
[
0,
3.6658997535705566,
0
],
[
0,
0,
4.202099800109863
]
] | {
"object": {
"SMILES": "C#CC1C(C)C1C",
"SMILES_relaxed": "C#C[C@@H]1[C@H](C)[C@@H]1C",
"targets": [
0.8589000105857849,
70.44999694824219,
-6.454540729522705,
1.3768961429595947,
7.834157943725586,
784.1514892578125,
3.9848625659942627,
-7416.33740234375,
... |
[
[
-0.09799999743700027,
1.5667999982833862,
0.08579999953508377
],
[
0.023399999365210533,
0.06520000100135803,
-0.04340000078082085
],
[
0.6881999969482422,
-0.6140000224113464,
-1.2081999778747559
],
[
1.3028000593185425,
0.13570000231266022,
-2.36870002... | [
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.457099914550781,
0,
0
],
[
0,
3.6801998615264893,
0
],
[
0,
0,
4.2221999168396
]
] | {
"object": {
"SMILES": "CC1C(C)C1C#N",
"SMILES_relaxed": "C[C@@H]1[C@H](C)[C@@H]1C#N",
"targets": [
4.168700218200684,
65.06999969482422,
-7.632793426513672,
0.8653221130371094,
8.495394706726074,
757.0308837890625,
3.710054874420166,
-7854.68359375,
... |
[
[
-0.11800000071525574,
1.5556000471115112,
-0.08820000290870667
],
[
0.005200000014156103,
0.05270000174641609,
-0.02280000038444996
],
[
1.3308000564575195,
-0.6248000264167786,
-0.22840000689029694
],
[
2.468400001525879,
0.14669999480247498,
-0.4374000... | [
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.818300247192383,
0,
0
],
[
0,
3.626999855041504,
0
],
[
0,
0,
4.880300045013428
]
] | {
"object": {
"SMILES": "C#CC1C(C)C1O",
"SMILES_relaxed": "C#C[C@H]1[C@@H](C)[C@H]1O",
"targets": [
1.0958000421524048,
63.29999923706055,
-6.721211910247803,
1.0340325832366943,
7.755244731903076,
724.9840698242188,
3.339245080947876,
-8393.8759765625,
... |
[
[
-0.14259999990463257,
1.572700023651123,
-0.039400000125169754
],
[
0.013399999588727951,
0.07050000131130219,
-0.0013000000035390258
],
[
1.3386000394821167,
-0.5789999961853027,
-0.2353000044822693
],
[
2.4126999378204346,
0.26460000872612,
-0.47159999... | [
6,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.154999732971191,
0,
0
],
[
0,
3.6528000831604004,
0
],
[
0,
0,
4.110599994659424
]
] | {
"object": {
"SMILES": "CC1C(O)C1C#N",
"SMILES_relaxed": "C[C@H]1[C@@H](O)[C@H]1C#N",
"targets": [
3.866300106048584,
58.2400016784668,
-7.4232659339904785,
0.7047749161720276,
8.130762100219727,
708.073486328125,
3.066587209701538,
-8832.181640625,
-... |
[
[
0.052000001072883606,
1.4466999769210815,
0.12770000100135803
],
[
0.00419999985024333,
0.02930000051856041,
-0.0031999999191612005
],
[
-1.3278000354766846,
-0.6586999893188477,
0.03359999880194664
],
[
-2.4855000972747803,
0.18809999525547028,
0.064999... | [
7,
6,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.086999893188477,
0,
0
],
[
0,
3.4916000366210938,
0
],
[
0,
0,
4.321599960327148
]
] | {
"object": {
"SMILES": "N#CC1C(N)C1N",
"SMILES_relaxed": "N#C[C@@H]1[C@H](N)[C@@H]1N",
"targets": [
4.097799777984619,
58.470001220703125,
-6.291272163391113,
0.8925334811210632,
7.181085109710693,
700.5833740234375,
3.12536358833313,
-8727.859375,
-8... |
[
[
0.2013999968767166,
1.399899959564209,
0.04600000008940697
],
[
0.050599999725818634,
-0.013399999588727951,
0.040300000458955765
],
[
-0.45660001039505005,
-0.6868000030517578,
1.2700999975204468
],
[
-0.814300000667572,
0.15870000422000885,
2.311899900... | [
7,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
4.2860002517700195,
0,
0
],
[
0,
3.5012998580932617,
0
],
[
0,
0,
3.4511001110076904
]
] | {
"object": {
"SMILES": "N#CC1C(N)C1O",
"SMILES_relaxed": "N#C[C@H]1[C@@H](N)[C@H]1O",
"targets": [
3.084399938583374,
54.86000061035156,
-6.53073263168335,
0.5959293246269226,
7.126662254333496,
677.6644287109375,
2.7729763984680176,
-9268.759765625,
... |
[
[
0.07109999656677246,
1.329300045967102,
0.35670000314712524
],
[
0.03929999843239784,
-0.04639999940991402,
0.11909999698400497
],
[
-0.3935000002384186,
-0.8601999878883362,
1.2998000383377075
],
[
-0.6669999957084656,
-0.19670000672340393,
2.4767999649... | [
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
5.057400226593018,
0,
0
],
[
0,
3.567699909210205,
0
],
[
0,
0,
3.0358998775482178
]
] | {
"object": {
"SMILES": "C#CC1C(O)C1O",
"SMILES_relaxed": "C#C[C@@H]1[C@H](O)[C@@H]1O",
"targets": [
1.7487000226974487,
56.18000030517578,
-6.435492515563965,
0.9279082417488098,
7.363400936126709,
674.0366821289062,
2.715424060821533,
-9371.3720703125,
... |
[
[
0.10329999774694443,
1.3567999601364136,
-0.009800000116229057
],
[
0.01730000041425228,
-0.015300000086426735,
-0.01889999955892563
],
[
-0.4250999987125397,
-0.7164999842643738,
1.2246999740600586
],
[
-0.7171000242233276,
0.155799999833107,
2.26950001... | [
8,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1
] | [
[
4.281700134277344,
0,
0
],
[
0,
3.314499855041504,
0
],
[
0,
0,
3.2063000202178955
]
] | {
"object": {
"SMILES": "N#CC1C(O)C1O",
"SMILES_relaxed": "N#C[C@@H]1[C@H](O)[C@@H]1O",
"targets": [
3.9556000232696533,
51.04999923706055,
-7.16475772857666,
0.4462667405605316,
7.611024856567383,
654.7000122070312,
2.4310107231140137,
-9809.658203125,
... |
[
[
-0.04610000178217888,
1.5628999471664429,
0.14010000228881836
],
[
0.0851999968290329,
0.06239999830722809,
-0.02410000003874302
],
[
0.5566999912261963,
-0.6008999943733215,
-1.2796000242233276
],
[
0.9574000239372253,
0.15119999647140503,
-2.5325000286... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.727200031280518,
0,
0
],
[
0,
3.7435998916625977,
0
],
[
0,
0,
4.357100009918213
]
] | {
"object": {
"SMILES": "CC1C(C)C1C=O",
"SMILES_relaxed": "C[C@@H]1[C@H](C)[C@@H]1C=O",
"targets": [
3.46560001373291,
65.87999725341797,
-6.555222511291504,
-0.41905534267425537,
6.136167526245117,
840.4652099609375,
3.996835470199585,
-8427.9609375,
... |
[
[
0.10369999706745148,
1.420799970626831,
0.3434999883174896
],
[
-0.0771000012755394,
-0.02630000002682209,
-0.050599999725818634
],
[
0.6385999917984009,
-0.6796000003814697,
-1.2166999578475952
],
[
1.607200026512146,
0.05350000038743019,
-2.11619997024... | [
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.066299915313721,
0,
0
],
[
0,
3.506999969482422,
0
],
[
0,
0,
4.8541998863220215
]
] | {
"object": {
"SMILES": "CC1C(C)N1C=O",
"SMILES_relaxed": "C[C@@H]1[C@H](C)N1C=O",
"targets": [
3.6991000175476074,
62.38999938964844,
-6.674952983856201,
0.29660409688949585,
6.971556663513184,
757.3529052734375,
3.6837410926818848,
-8864.8828125,
-88... |
[
[
0.10040000081062317,
1.5053000450134277,
-0.8008999824523926
],
[
0.15289999544620514,
0.03889999911189079,
-0.4383000135421753
],
[
0.8741000294685364,
-1.0063999891281128,
-1.2865999937057495
],
[
1.5715999603271484,
-0.6152999997138977,
-2.53509998321... | [
6,
6,
6,
6,
8,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.209000110626221,
0,
0
],
[
0,
4.117400169372559,
0
],
[
0,
0,
4.581099987030029
]
] | {
"object": {
"SMILES": "CC1C(C=O)N1C",
"SMILES_relaxed": "C[C@H]1[C@@H](C=O)N1C",
"targets": [
1.5462000370025635,
62.959999084472656,
-6.2450127601623535,
-0.9333505034446716,
5.311662197113037,
706.9569091796875,
3.6763126850128174,
-8864.2314453125,
... |
[
[
-0.046799998730421066,
1.5688999891281128,
-0.14069999754428864
],
[
0.04190000146627426,
0.061799999326467514,
-0.01899999938905239
],
[
1.3250999450683594,
-0.6626999974250793,
-0.19760000705718994
],
[
2.451900005340576,
0.11699999868869781,
-0.452399... | [
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.0594000816345215,
0,
0
],
[
0,
3.679500102996826,
0
],
[
0,
0,
4.61929988861084
]
] | {
"object": {
"SMILES": "CC1C(O)C1C=O",
"SMILES_relaxed": "C[C@H]1[C@@H](O)[C@H]1C=O",
"targets": [
2.8113999366760254,
58.86000061035156,
-6.566107273101807,
-0.5061317682266235,
6.059975624084473,
786.4512939453125,
3.359898805618286,
-9405.4921875,
... |
[
[
0.04430000111460686,
1.3588000535964966,
-0.03449999913573265
],
[
-0.02800000086426735,
-0.026499999687075615,
-0.015200000256299973
],
[
-0.4156999886035919,
-0.6895999908447266,
1.264299988746643
],
[
-0.757099986076355,
0.1762000024318695,
2.31730008... | [
8,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
4.383500099182129,
0,
0
],
[
0,
3.353099822998047,
0
],
[
0,
0,
3.5517001152038574
]
] | {
"object": {
"SMILES": "O=CC1C(O)C1O",
"SMILES_relaxed": "O=C[C@@H]1[C@H](O)[C@@H]1O",
"targets": [
4.712100028991699,
51.540000915527344,
-6.4980788230896,
-0.4898049235343933,
6.008274078369141,
735.3823852539062,
2.718716621398926,
-10382.92578125,
... |
[
[
-0.24220000207424164,
1.01010000705719,
-1.760699987411499
],
[
-0.007000000216066837,
-0.1931000053882599,
-0.8715000152587891
],
[
1.3619999885559082,
-0.6043000221252441,
-0.36800000071525574
],
[
2.6387999057769775,
0.12950000166893005,
-0.7265999913... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.663300037384033,
0,
0
],
[
0,
4.242300033569336,
0
],
[
0,
0,
5.0345001220703125
]
] | {
"object": {
"SMILES": "CC1C(C)C1CO",
"SMILES_relaxed": "C[C@@H]1[C@H](C)[C@@H]1CO",
"targets": [
1.2929999828338623,
67.68000030517578,
-6.879037857055664,
2.0626230239868164,
8.94166088104248,
869.0371704101562,
4.64011287689209,
-8460.0791015625,
-... |
[
[
-0.0771000012755394,
1.548799991607666,
0.6545000076293945
],
[
0.0494999997317791,
0.08950000256299973,
0.26460000872612
],
[
0.38690000772476196,
-0.38429999351501465,
-1.1162999868392944
],
[
0.652400016784668,
0.5544000267982483,
-2.2660999298095703
... | [
6,
6,
6,
6,
8,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3902997970581055,
0,
0
],
[
0,
3.5322999954223633,
0
],
[
0,
0,
5.631400108337402
]
] | {
"object": {
"SMILES": "CC1C(CO)N1C",
"SMILES_relaxed": "C[C@H]1[C@@H](CO)N1C",
"targets": [
2.614500045776367,
64.55999755859375,
-5.796025276184082,
1.8884700536727905,
7.681774139404297,
831.8532104492188,
4.310120105743408,
-8896.333984375,
-8896.... |
[
[
0.029899999499320984,
1.5820000171661377,
-0.16769999265670776
],
[
0.03519999980926514,
0.07689999788999557,
0.000699999975040555
],
[
1.3310999870300293,
-0.7041000127792358,
0.02419999986886978
],
[
2.556999921798706,
-0.01899999938905239,
0.087300002... | [
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6545000076293945,
0,
0
],
[
0,
3.702000141143799,
0
],
[
0,
0,
4.495299816131592
]
] | {
"object": {
"SMILES": "CC1C(O)C1CO",
"SMILES_relaxed": "C[C@H]1[C@@H](O)[C@H]1CO",
"targets": [
3.1277999877929688,
59.9900016784668,
-6.759308338165283,
1.619077444076538,
8.378385543823242,
791.7343139648438,
4.019556999206543,
-9437.7158203125,
-9... |
[
[
-2.0394999980926514,
0.4772000014781952,
1.8032000064849854
],
[
-1.1806000471115112,
-0.489300012588501,
0.9775999784469604
],
[
0.09969999641180038,
-0.8792999982833862,
1.69159996509552
],
[
0.19179999828338623,
-2.044300079345703,
2.661900043487549
... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.939200401306152,
0,
0
],
[
0,
5.434499740600586,
0
],
[
0,
0,
4.552000045776367
]
] | {
"object": {
"SMILES": "CCC1C(C)C1C",
"SMILES_relaxed": "CC[C@@H]1[C@H](C)[C@@H]1C",
"targets": [
0.05420000106096268,
74.56999969482422,
-6.985162734985352,
2.2122855186462402,
9.19744873046875,
931.1995239257812,
5.276859283447266,
-7482.6494140625,
... |
[
[
-0.2728999853134155,
1.4632999897003174,
-0.08789999783039093
],
[
0.12790000438690186,
-0.005200000014156103,
0.10490000247955322
],
[
0.7698000073432922,
-0.5932000279426575,
-1.1360000371932983
],
[
0.9203000068664551,
-2.091599941253662,
-1.355599999... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7259998321533203,
0,
0
],
[
0,
6.191100120544434,
0
],
[
0,
0,
4.1828999519348145
]
] | {
"object": {
"SMILES": "CCC1C(C)C1O",
"SMILES_relaxed": "CC[C@H]1[C@@H](C)[C@H]1O",
"targets": [
1.2561999559402466,
67.5,
-6.636857032775879,
1.6816636323928833,
8.31579875946045,
879.5430297851562,
4.633908748626709,
-8460.2060546875,
-8459.97265625... |
[
[
-5.930200099945068,
2.0422000885009766,
0.44130000472068787
],
[
-4.8942999839782715,
1.8270000219345093,
-0.6694999933242798
],
[
-4.0858001708984375,
0.5633000135421753,
-0.44179999828338623
],
[
-4.450500011444092,
-0.7710000276565552,
-1.020900011062... | [
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.255200386047363,
0,
0
],
[
0,
4.76800012588501,
0
],
[
0,
0,
4.907100200653076
]
] | {
"object": {
"SMILES": "CCC1C(C)N1C",
"SMILES_relaxed": "CC[C@H]1[C@@H](C)N1C",
"targets": [
1.3476999998092651,
71.30000305175781,
-5.717112064361572,
2.1524205207824707,
7.869533061981201,
895.964111328125,
4.950567722320557,
-7918.9208984375,
-7918... |
[
[
-0.31859999895095825,
1.36899995803833,
0.07980000227689743
],
[
0.25049999356269836,
-0.04259999841451645,
-0.11079999804496765
],
[
0.8848000168800354,
-0.6021999716758728,
1.1448999643325806
],
[
0.05260000005364418,
-1.2730000019073486,
2.22779989242... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6675000190734863,
0,
0
],
[
0,
5.052900314331055,
0
],
[
0,
0,
4.1809000968933105
]
] | {
"object": {
"SMILES": "CCC1C(O)C1O",
"SMILES_relaxed": "CC[C@@H]1[C@H](O)[C@@H]1O",
"targets": [
2.3714001178741455,
59.939998626708984,
-6.3593010902404785,
1.2353969812393188,
7.597418785095215,
814.769775390625,
3.9984683990478516,
-9437.7431640625,
... |
[
[
0.10189999639987946,
2.236599922180176,
1.2128000259399414
],
[
-0.6868000030517578,
0.9416999816894531,
1.4048000574111938
],
[
0.21529999375343323,
-0.14239999651908875,
1.77839994430542
],
[
-0.2312999963760376,
-1.5377999544143677,
1.7441999912261963... | [
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.1596999168396,
0,
0
],
[
0,
6.103099822998047,
0
],
[
0,
0,
3.81850004196167
]
] | {
"object": {
"SMILES": "CCN1C(C)C1C",
"SMILES_relaxed": "CCN1[C@H](C)[C@@H]1C",
"targets": [
1.2798000574111938,
71.6500015258789,
-5.727996826171875,
2.1796319484710693,
7.907628536224365,
885.2265014648438,
4.947138786315918,
-7919.00341796875,
-791... |
[
[
0.004600000102072954,
1.197100043296814,
-0.3693000078201294
],
[
-0.11580000072717667,
0.04600000008940697,
0.44179999828338623
],
[
-1.3264000415802002,
-0.6208999752998352,
0.2587999999523163
],
[
-1.4265999794006348,
-1.722000002861023,
-0.7814999818... | [
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.375999927520752,
0,
0
],
[
0,
5.718699932098389,
0
],
[
0,
0,
5.107800006866455
]
] | {
"object": {
"SMILES": "COC1C(C)C1C",
"SMILES_relaxed": "CO[C@@H]1[C@H](C)[C@@H]1C",
"targets": [
0.9979000091552734,
67.93000030517578,
-6.353858470916748,
2.187795400619507,
8.541653633117676,
840.2918090820312,
4.623758792877197,
-8459.9521484375,
... |
[
[
-0.00039999998989515007,
1.1907999515533447,
0.4675000011920929
],
[
-0.060600001364946365,
-0.013000000268220901,
-0.28369998931884766
],
[
-1.322100043296814,
-0.6184999942779541,
-0.21799999475479126
],
[
-1.406999945640564,
-2.0557000637054443,
-0.67... | [
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.400700092315674,
0,
0
],
[
0,
5.792300224304199,
0
],
[
0,
0,
3.958400011062622
]
] | {
"object": {
"SMILES": "COC1C(C)C1O",
"SMILES_relaxed": "CO[C@H]1[C@@H](C)[C@H]1O",
"targets": [
1.8025000095367432,
60.7400016784668,
-6.179705619812012,
1.844931960105896,
8.024637222290039,
791.5675048828125,
3.989107370376587,
-9437.4443359375,
-9... |
[
[
-0.4138999879360199,
0.9465000033378601,
0.044199999421834946
],
[
0.6189000010490417,
-0.02410000003874302,
-0.09950000047683716
],
[
1.0234999656677246,
-0.5961999893188477,
1.1016000509262085
],
[
0.12349999696016312,
-1.6279000043869019,
1.7776999473... | [
6,
8,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.5148000717163086,
0,
0
],
[
0,
4.454800128936768,
0
],
[
0,
0,
3.8221001625061035
]
] | {
"object": {
"SMILES": "COC1C(O)C1O",
"SMILES_relaxed": "CO[C@@H]1[C@H](O)[C@@H]1O",
"targets": [
1.5321999788284302,
53.099998474121094,
-6.264060974121094,
1.5891449451446533,
7.853205680847168,
709.4517822265625,
3.3698580265045166,
-10414.9921875,
... |
[
[
0.1670999974012375,
1.1023000478744507,
-0.5342000126838684
],
[
-0.025499999523162842,
0.0052999998442828655,
0.34619998931884766
],
[
-1.4187999963760376,
-0.5892999768257141,
0.2502000033855438
],
[
-1.8769999742507935,
-1.1841000318527222,
-1.0593999... | [
8,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.610499858856201,
0,
0
],
[
0,
4.05679988861084,
0
],
[
0,
0,
4.129899978637695
]
] | {
"object": {
"SMILES": "OCC1C(O)C1O",
"SMILES_relaxed": "OC[C@@H]1[C@H](O)[C@@H]1O",
"targets": [
3.1461000442504883,
52.65999984741211,
-6.454540729522705,
1.0530805587768555,
7.510342121124268,
732.2304077148438,
3.386701822280884,
-10415.1923828125,
... |
[
[
0.040300000458955765,
-1.214900016784668,
-0.0340999998152256
],
[
0.033399999141693115,
-0.01080000028014183,
-0.010300000198185444
],
[
0.008299999870359898,
1.4098999500274658,
0.04470000043511391
],
[
0.27730000019073486,
2.2836999893188477,
-1.16270... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.921999931335449,
0,
0
],
[
0,
6.569900035858154,
0
],
[
0,
0,
4.093699932098389
]
] | {
"object": {
"SMILES": "C#CC12CCC1C2",
"SMILES_relaxed": "C#C[C@@]12CC[C@@H]1C2",
"targets": [
0.8023999929428101,
68.69999694824219,
-6.261340141296387,
1.0911766290664673,
7.3525166511535645,
723.98291015625,
3.4018588066101074,
-7383.0771484375,
-7... |
[
[
0.01269999984651804,
-1.1649999618530273,
0.041099999099969864
],
[
0.0348999984562397,
0.03779999911785126,
0.02850000001490116
],
[
0.051500000059604645,
1.4573999643325806,
0.009100000374019146
],
[
0.26739999651908875,
2.3248000144958496,
-1.20239996... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
2.9240000247955322,
0,
0
],
[
0,
6.4061994552612305,
0
],
[
0,
0,
4.154799938201904
]
] | {
"object": {
"SMILES": "C#CC12CC1CO2",
"SMILES_relaxed": "C#C[C@]12C[C@H]1CO2",
"targets": [
1.9075000286102295,
61.560001373291016,
-6.299435615539551,
0.41905534267425537,
6.718491554260254,
674.7847900390625,
2.743696689605713,
-8360.2763671875,
-8... |
[
[
0.016899999231100082,
-1.2264000177383423,
-0.03189999982714653
],
[
0.020800000056624413,
-0.022700000554323196,
-0.013399999588727951
],
[
0.003100000089034438,
1.3949999809265137,
0.023399999365210533
],
[
0.27790001034736633,
2.2925000190734863,
-1.1... | [
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.787600040435791,
0,
0
],
[
0,
5.526700019836426,
0
],
[
0,
0,
4.130899906158447
]
] | {
"object": {
"SMILES": "C#CC12COC1C2",
"SMILES_relaxed": "C#C[C@@]12CO[C@@H]1C2",
"targets": [
1.0367000102996826,
61.08000183105469,
-6.383790969848633,
0.8108992576599121,
7.194690704345703,
687.4107055664062,
2.7453293800354004,
-8360.3017578125,
-... |
[
[
0.022099999710917473,
-1.211899995803833,
0.042399998754262924
],
[
0.0421999990940094,
-0.00930000003427267,
0.023800000548362732
],
[
0.036400001496076584,
1.4140000343322754,
-0.05260000005364418
],
[
-0.7168999910354614,
2.2528998851776123,
-1.108700... | [
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9379000663757324,
0,
0
],
[
0,
6.586599826812744,
0
],
[
0,
0,
3.350399971008301
]
] | {
"object": {
"SMILES": "C#CC12CCC1N2",
"SMILES_relaxed": "C#C[C@]12CC[C@H]1N2",
"targets": [
1.8787000179290771,
64.9000015258789,
-6.617809295654297,
0.8680431842803955,
7.483131408691406,
705.85009765625,
3.092519521713257,
-7819.5439453125,
-7819.3... |
[
[
0.0215000007301569,
-1.2107000350952148,
0.09179999679327011
],
[
0.05779999867081642,
-0.01080000028014183,
0.017400000244379044
],
[
0.061900001019239426,
1.4043999910354614,
-0.11909999698400497
],
[
-0.7246999740600586,
2.2716000080108643,
-1.1239999... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.9190001487731934,
0,
0
],
[
0,
6.58489990234375,
0
],
[
0,
0,
3.152400016784668
]
] | {
"object": {
"SMILES": "C#CC12CCC1O2",
"SMILES_relaxed": "C#C[C@]12CC[C@H]1O2",
"targets": [
1.8849999904632568,
61.33000183105469,
-6.650462627410889,
0.5279008746147156,
7.17836332321167,
690.8583984375,
2.739560604095459,
-8360.509765625,
-8360.340... |
[
[
0.08169999718666077,
-1.190999984741211,
0.020500000566244125
],
[
0.031099999323487282,
0.011099999770522118,
-0.005499999970197678
],
[
-0.07490000128746033,
1.43149995803833,
-0.015399999916553497
],
[
0.27889999747276306,
2.2736001014709473,
-1.18589... | [
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.9500999450683594,
0,
0
],
[
0,
6.509900093078613,
0
],
[
0,
0,
4.014800071716309
]
] | {
"object": {
"SMILES": "C#CC12CCN1C2",
"SMILES_relaxed": "C#C[C@@]12CCN1C2",
"targets": [
1.6550999879837036,
64.8499984741211,
-6.353858470916748,
0.5197374224662781,
6.87359619140625,
696.3934936523438,
3.085988759994507,
-7819.40966796875,
-7819.23... |
[
[
0.07109999656677246,
-1.1654000282287598,
-0.0544000007212162
],
[
0.045099999755620956,
-0.00800000037997961,
-0.0215000007301569
],
[
0.006000000052154064,
1.4149999618530273,
0.039799999445676804
],
[
0.2809000015258789,
2.2846999168395996,
-1.1683000... | [
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.920300006866455,
0,
0
],
[
0,
5.452099800109863,
0
],
[
0,
0,
4.098999977111816
]
] | {
"object": {
"SMILES": "N#CC12CCC1C2",
"SMILES_relaxed": "N#C[C@@]12CC[C@@H]1C2",
"targets": [
4.316400051116943,
62.83000183105469,
-7.347074508666992,
0.5034106373786926,
7.850484848022461,
698.6423950195312,
3.130234479904175,
-7821.3935546875,
-78... |
[
[
0.043800000101327896,
-1.1411999464035034,
-0.03759999945759773
],
[
0.03669999912381172,
0.01510000042617321,
0.005900000222027302
],
[
0.025599999353289604,
1.4456000328063965,
0.04039999842643738
],
[
0.29319998621940613,
2.29259991645813,
-1.18599998... | [
7,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
3.7997002601623535,
0,
0
],
[
0,
5.371000289916992,
0
],
[
0,
0,
4.098999977111816
]
] | {
"object": {
"SMILES": "N#CC12CC1CN2",
"SMILES_relaxed": "N#C[C@]12C[C@H]1CN2",
"targets": [
4.878300189971924,
59.33000183105469,
-6.791961669921875,
0.1659894436597824,
6.957951068878174,
673.0374145507812,
2.8168137073516846,
-8257.6884765625,
-825... |
[
[
0.05139999836683273,
-1.1181000471115112,
0.036400001496076584
],
[
0.04639999940991402,
0.03880000114440918,
0.032499998807907104
],
[
0.049400001764297485,
1.4660999774932861,
0.010900000110268593
],
[
0.271699994802475,
2.3208000659942627,
-1.20690000... | [
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1
] | [
[
2.9219000339508057,
0,
0
],
[
0,
5.294800281524658,
0
],
[
0,
0,
4.155300140380859
]
] | {
"object": {
"SMILES": "N#CC12CC1CO2",
"SMILES_relaxed": "N#C[C@]12C[C@H]1CO2",
"targets": [
4.593299865722656,
55.810001373291016,
-7.148430824279785,
-0.23401792347431183,
6.914412975311279,
650.3289794921875,
2.466032028198242,
-8798.4921875,
-8798... |
[
[
0.006599999964237213,
-1.180299997329712,
-0.08209999650716782
],
[
0.0012000000569969416,
-0.02239999920129776,
-0.042500000447034836
],
[
-0.0024999999441206455,
1.3969000577926636,
0.025200000032782555
],
[
0.30169999599456787,
2.2887001037597656,
-1.... | [
7,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.856600046157837,
0,
0
],
[
0,
4.512700080871582,
0
],
[
0,
0,
4.118499755859375
]
] | {
"object": {
"SMILES": "N#CC12CNC1C2",
"SMILES_relaxed": "N#C[C@@]12CN[C@@H]1C2",
"targets": [
3.40120005607605,
59.47999954223633,
-6.495357990264893,
0.3646325469017029,
6.857269287109375,
679.6010131835938,
2.8196980953216553,
-8257.6298828125,
-82... |
[
[
0.044199999421834946,
-1.1785999536514282,
-0.04809999838471413
],
[
0.026000000536441803,
-0.0210999995470047,
-0.02199999988079071
],
[
-0.0052999998442828655,
1.3985999822616577,
0.018799999728798866
],
[
0.2809999883174896,
2.291300058364868,
-1.1857... | [
7,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1
] | [
[
3.7845001220703125,
0,
0
],
[
0,
4.408400058746338,
0
],
[
0,
0,
4.133500099182129
]
] | {
"object": {
"SMILES": "N#CC12COC1C2",
"SMILES_relaxed": "N#C[C@@]12CO[C@@H]1C2",
"targets": [
2.8513998985290527,
55.56999969482422,
-7.227344036102295,
0.1687105894088745,
7.393333435058594,
662.334228515625,
2.4706850051879883,
-8798.5673828125,
-8... |
[
[
0.0478999987244606,
-1.163699984550476,
0.059300001710653305
],
[
0.05079999938607216,
-0.007300000172108412,
0.03629999980330467
],
[
0.03240000084042549,
1.4213000535964966,
-0.048700001090765
],
[
-0.7178999781608582,
2.2458999156951904,
-1.1145999431... | [
7,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
3.939300060272217,
0,
0
],
[
0,
5.470700263977051,
0
],
[
0,
0,
3.3673999309539795
]
] | {
"object": {
"SMILES": "N#CC12CCC1N2",
"SMILES_relaxed": "N#C[C@]12CC[C@H]1N2",
"targets": [
5.023200035095215,
59.15999984741211,
-7.649120807647705,
0.24762362241744995,
7.8967437744140625,
681.0230712890625,
2.81632399559021,
-8257.8125,
-8257.6523... |
[
[
0.053300000727176666,
-1.1622999906539917,
0.11209999769926071
],
[
0.06669999659061432,
-0.00839999970048666,
0.03590000048279762
],
[
0.05550000071525574,
1.4134999513626099,
-0.11100000143051147
],
[
-0.7268999814987183,
2.2639000415802,
-1.1283999681... | [
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1
] | [
[
3.922600269317627,
0,
0
],
[
0,
5.470000267028809,
0
],
[
0,
0,
3.1536998748779297
]
] | {
"object": {
"SMILES": "N#CC12CCC1O2",
"SMILES_relaxed": "N#C[C@]12CC[C@H]1O2",
"targets": [
4.249100208282471,
55.720001220703125,
-7.621908664703369,
-0.12517237663269043,
7.496736526489258,
666.174072265625,
2.4605624675750732,
-8798.71484375,
-879... |
[
[
0.10649999976158142,
-1.143399953842163,
0.00800000037997961
],
[
0.04639999940991402,
0.012000000104308128,
-0.009399999864399433
],
[
-0.07450000196695328,
1.4384000301361084,
-0.017400000244379044
],
[
0.28139999508857727,
2.2720999717712402,
-1.19319... | [
7,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
2.947999954223633,
0,
0
],
[
0,
5.397000312805176,
0
],
[
0,
0,
4.021699905395508
]
] | {
"object": {
"SMILES": "N#CC12CCN1C2",
"SMILES_relaxed": "N#C[C@@]12CCN1C2",
"targets": [
4.534299850463867,
59.040000915527344,
-7.145709991455078,
-0.09523985534906387,
7.050469875335693,
671.837890625,
2.8094940185546875,
-8257.6552734375,
-8257.49... |
[
[
-0.14059999585151672,
0.007899999618530273,
0.0737999975681305
],
[
-0.010900000110268593,
1.205399990081787,
-0.03779999911785126
],
[
1.269700050354004,
1.9119999408721924,
0.006399999838322401
],
[
1.3655999898910522,
3.3873000144958496,
0.33959999680... | [
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.8740997314453125,
0,
0
],
[
0,
3.8991000652313232,
0
],
[
0,
0,
3.0580999851226807
]
] | {
"object": {
"SMILES": "O=CC12CCC1C2",
"SMILES_relaxed": "O=C[C@@]12CC[C@@H]1C2",
"targets": [
3.1528000831604004,
63.08000183105469,
-6.634135723114014,
-0.4761992394924164,
6.1579365730285645,
707.5095825195312,
3.411926746368408,
-8394.845703125,
-... |
[
[
-0.04320000112056732,
-0.015399999916553497,
0.016499999910593033
],
[
0.03779999911785126,
1.1813000440597534,
-0.1005999967455864
],
[
1.2855000495910645,
1.9538999795913696,
-0.0617000013589859
],
[
1.3708000183105469,
3.404900074005127,
0.36199998855... | [
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
4.856200218200684,
0,
0
],
[
0,
3.9514999389648438,
0
],
[
0,
0,
3.0447001457214355
]
] | {
"object": {
"SMILES": "O=CC12CC1CO2",
"SMILES_relaxed": "O=C[C@]12C[C@H]1CO2",
"targets": [
4.2932000160217285,
56.16999816894531,
-6.737539291381836,
-0.7864090204238892,
5.948409080505371,
660.7990112304688,
2.7511255741119385,
-9371.978515625,
-93... |
[
[
-0.11159999668598175,
-0.01769999973475933,
0.04320000112056732
],
[
-0.02539999969303608,
1.1878000497817993,
-0.006899999920278788
],
[
1.2395000457763672,
1.9214999675750732,
0.01940000057220459
],
[
1.3662999868392944,
3.408900022506714,
0.3391999900... | [
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1
] | [
[
4.157899856567383,
0,
0
],
[
0,
3.955899953842163,
0
],
[
0,
0,
3.0162999629974365
]
] | {
"object": {
"SMILES": "O=CC12COC1C2",
"SMILES_relaxed": "O=C[C@@]12CO[C@@H]1C2",
"targets": [
2.543100118637085,
55.790000915527344,
-6.802846431732178,
-0.7809667587280273,
6.02187967300415,
670.5928955078125,
2.7539827823638916,
-9372.0390625,
-937... |
[
[
-0.5230000019073486,
0.6500999927520752,
0.6704999804496765
],
[
0.2215999960899353,
0.9333000183105469,
-0.2378000020980835
],
[
1.3533999919891357,
1.8667999505996704,
-0.10999999940395355
],
[
1.7812999486923218,
2.632200002670288,
1.1471999883651733
... | [
8,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.851900100708008,
0,
0
],
[
0,
4.2052998542785645,
0
],
[
0,
0,
3.6694998741149902
]
] | {
"object": {
"SMILES": "O=CC12CCC1N2",
"SMILES_relaxed": "O=C[C@]12CC[C@H]1N2",
"targets": [
3.130500078201294,
59.06999969482422,
-6.772913932800293,
-0.7564765214920044,
6.016437530517578,
688.6995239257812,
3.101853132247925,
-8831.3349609375,
-883... |
[
[
0.016300000250339508,
0.08649999648332596,
-0.6011000275611877
],
[
0.14869999885559082,
1.0006999969482422,
0.17239999771118164
],
[
1.2740000486373901,
1.9625999927520752,
0.16249999403953552
],
[
1.6425000429153442,
3.0522000789642334,
1.1844999790191... | [
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.788599967956543,
0,
0
],
[
0,
4.765500068664551,
0
],
[
0,
0,
3.904099941253662
]
] | {
"object": {
"SMILES": "O=CC12CCC1O2",
"SMILES_relaxed": "O=C[C@]12CC[C@H]1O2",
"targets": [
3.8185999393463135,
55.650001525878906,
-7.020537376403809,
-1.1646473407745361,
5.855890274047852,
677.1994018554688,
2.739506244659424,
-9372.1142578125,
-9... |
[
[
-0.121799997985363,
0.0038999998942017555,
0.05389999970793724
],
[
0.012500000186264515,
1.1887999773025513,
-0.13490000367164612
],
[
1.2819000482559204,
1.9128999710083008,
0.05550000071525574
],
[
1.3309999704360962,
3.3696999549865723,
0.35679998993... | [
8,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6803998947143555,
0,
0
],
[
0,
3.908400058746338,
0
],
[
0,
0,
2.935299873352051
]
] | {
"object": {
"SMILES": "O=CC12CCN1C2",
"SMILES_relaxed": "O=C[C@@]12CCN1C2",
"targets": [
2.8078999519348145,
58.939998626708984,
-6.734817981719971,
-0.897975742816925,
5.836842060089111,
682.5521240234375,
3.0931453704833984,
-8831.1494140625,
-8830... |
[
[
-0.2345999926328659,
1.5175000429153442,
-0.01979999989271164
],
[
0.09650000184774399,
0.020800000056624413,
0.0640999972820282
],
[
0.7940999865531921,
-0.4959000051021576,
-1.1647000312805176
],
[
0.058400001376867294,
-0.9430000185966492,
-2.40050005... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.138099670410156,
0,
0
],
[
0,
4.9679999351501465,
0
],
[
0,
0,
4.329699993133545
]
] | {
"object": {
"SMILES": "CCC12CCC1C2",
"SMILES_relaxed": "CC[C@@]12CC[C@@H]1C2",
"targets": [
0.2980000078678131,
71.27999877929688,
-6.606924533843994,
2.408207654953003,
9.015131950378418,
821.1972045898438,
4.688222408294678,
-7449.47412109375,
-744... |
[
[
-0.11590000241994858,
1.5126999616622925,
-0.05429999902844429
],
[
0.10199999809265137,
-0.0038999998942017555,
0.040800001472234726
],
[
0.7178999781608582,
-0.5641000270843506,
-1.2024999856948853
],
[
0.012199999764561653,
-0.994700014591217,
-2.4537... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.155600070953369,
0,
0
],
[
0,
4.949899673461914,
0
],
[
0,
0,
4.3043999671936035
]
] | {
"object": {
"SMILES": "CCC12CC1CO2",
"SMILES_relaxed": "CC[C@]12C[C@H]1CO2",
"targets": [
1.54830002784729,
64.2699966430664,
-6.220522880554199,
2.187795400619507,
8.408317565917969,
762.1633911132812,
4.031502723693848,
-8426.8466796875,
-8426.6562... |
[
[
-0.22370000183582306,
1.5348999500274658,
-0.019500000402331352
],
[
0.09369999915361404,
0.03519999980926514,
0.06939999759197235
],
[
0.7710999846458435,
-0.49480000138282776,
-1.1627999544143677
],
[
0.04010000079870224,
-0.9401000142097473,
-2.419600... | [
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.920300006866455,
0,
0
],
[
0,
5.001500129699707,
0
],
[
0,
0,
4.345399856567383
]
] | {
"object": {
"SMILES": "CCC12COC1C2",
"SMILES_relaxed": "CC[C@@]12CO[C@@H]1C2",
"targets": [
1.9093999862670898,
63.790000915527344,
-6.231407165527344,
2.005479335784912,
8.236886978149414,
785.0167846679688,
4.031067371368408,
-8426.7216796875,
-842... |
[
[
-0.2689000070095062,
1.5027999877929688,
0.11270000040531158
],
[
0.09799999743700027,
0.025599999353289604,
-0.08889999985694885
],
[
0.9093000292778015,
-0.5220000147819519,
1.0436999797821045
],
[
2.3773000240325928,
-0.22280000150203705,
1.4170000553... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.01140022277832,
0,
0
],
[
0,
4.902299880981445,
0
],
[
0,
0,
4.168700218200684
]
] | {
"object": {
"SMILES": "CCC12CCC1O2",
"SMILES_relaxed": "CC[C@]12CC[C@H]1O2",
"targets": [
1.7878999710083008,
64.06999969482422,
-6.639578342437744,
2.2966408729553223,
8.938940048217773,
778.9351806640625,
4.025053977966309,
-8427.0830078125,
-8426.... |
[
[
-0.24469999969005585,
1.3355000019073486,
-0.06520000100135803
],
[
0.18780000507831573,
-0.003800000064074993,
0.10279999673366547
],
[
0.767300009727478,
-0.5375999808311462,
-1.027899980545044
],
[
-0.05130000039935112,
-1.0351999998092651,
-2.1884999... | [
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.1113996505737305,
0,
0
],
[
0,
4.876299858093262,
0
],
[
0,
0,
4.094900131225586
]
] | {
"object": {
"SMILES": "COC12CCC1C2",
"SMILES_relaxed": "CO[C@@]12CC[C@@H]1C2",
"targets": [
0.8862000107765198,
64.44999694824219,
-6.5633864402771,
2.6884849071502686,
9.251871109008789,
751.4373168945312,
4.033489227294922,
-8426.724609375,
-8426.5... |
[
[
-0.262800008058548,
1.343400001525879,
-0.061500001698732376
],
[
0.22110000252723694,
0.018799999728798866,
0.11140000075101852
],
[
0.7566999793052673,
-0.524399995803833,
-1.0290000438690186
],
[
-0.07180000096559525,
-1.0058000087738037,
-2.205399990... | [
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.026299953460693,
0,
0
],
[
0,
4.936300277709961,
0
],
[
0,
0,
4.121399879455566
]
] | {
"object": {
"SMILES": "COC12COC1C2",
"SMILES_relaxed": "CO[C@@]12CO[C@@H]1C2",
"targets": [
2.1143999099731445,
57.099998474121094,
-6.351137638092041,
2.0000369548797607,
8.351174354553223,
716.752197265625,
3.376225471496582,
-9403.912109375,
-9403... |
[
[
0.17470000684261322,
1.3631000518798828,
0.1623000055551529
],
[
0.06849999725818634,
-0.023800000548362732,
-0.1404000073671341
],
[
-1.3466999530792236,
-0.5148000121116638,
-0.11580000072717667
],
[
-2.0290000438690186,
-0.9451000094413757,
1.16120004... | [
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.684599876403809,
0,
0
],
[
0,
4.368399620056152,
0
],
[
0,
0,
4.174099922180176
]
] | {
"object": {
"SMILES": "OCC12CCC1C2",
"SMILES_relaxed": "OC[C@@]12CC[C@@H]1C2",
"targets": [
1.5120999813079834,
64.04000091552734,
-6.775634765625,
2.103440046310425,
8.879075050354004,
773.538818359375,
4.056782245635986,
-8426.94140625,
-8426.75195... |
[
[
0.5947999954223633,
0.3700999915599823,
0.7634000182151794
],
[
-0.12700000405311584,
0.20350000262260437,
-0.44339999556541443
],
[
-1.4589999914169312,
-0.4657999873161316,
-0.24150000512599945
],
[
-2.279599905014038,
-0.503600001335144,
1.01139998435... | [
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.405900001525879,
0,
0
],
[
0,
3.8085999488830566,
0
],
[
0,
0,
3.6247000694274902
]
] | {
"object": {
"SMILES": "OCC12CC1CO2",
"SMILES_relaxed": "OC[C@]12C[C@H]1CO2",
"targets": [
1.1476999521255493,
56.7599983215332,
-6.386512279510498,
1.844931960105896,
8.231444358825684,
717.5921020507812,
3.399273633956909,
-9404.232421875,
-9404.050... |
[
[
0.17110000550746918,
1.3831000328063965,
0.15119999647140503
],
[
0.07810000330209732,
-0.011099999770522118,
-0.11680000275373459
],
[
-1.3322999477386475,
-0.5113999843597412,
-0.08429999649524689
],
[
-2.049299955368042,
-0.9466000199317932,
1.1883000... | [
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.820000171661377,
0,
0
],
[
0,
4.426300048828125,
0
],
[
0,
0,
4.212800025939941
]
] | {
"object": {
"SMILES": "OCC12COC1C2",
"SMILES_relaxed": "OC[C@@]12CO[C@@H]1C2",
"targets": [
1.5683000087738037,
56.709999084472656,
-6.449098587036133,
1.7823457717895508,
8.231444358825684,
737.6300048828125,
3.400498151779175,
-9404.17578125,
-9403... |
[
[
0.09059999883174896,
1.3580000400543213,
-0.28929999470710754
],
[
0.05339999869465828,
0.05389999970793724,
0.2732999920845032
],
[
-1.3370000123977661,
-0.5070000290870667,
0.28540000319480896
],
[
-2.4684998989105225,
-0.20080000162124634,
1.282400012... | [
8,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.722799777984619,
0,
0
],
[
0,
4.192999839782715,
0
],
[
0,
0,
3.4857001304626465
]
] | {
"object": {
"SMILES": "OCC12CCC1N2",
"SMILES_relaxed": "OC[C@]12CC[C@H]1N2",
"targets": [
1.9189000129699707,
60.279998779296875,
-6.811009407043457,
2.0462961196899414,
8.857306480407715,
749.7127075195312,
3.7545454502105713,
-8863.541015625,
-8863... |
[
[
0.09969999641180038,
1.3662999868392944,
-0.31859999895095825
],
[
0.0940999984741211,
0.009399999864399433,
0.09870000183582306
],
[
-1.2969000339508057,
-0.51419997215271,
0.25920000672340393
],
[
-2.3464999198913574,
-0.2184000015258789,
1.34500002861... | [
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.651599884033203,
0,
0
],
[
0,
4.14709997177124,
0
],
[
0,
0,
3.4946000576019287
]
] | {
"object": {
"SMILES": "OCC12CCC1O2",
"SMILES_relaxed": "OC[C@]12CC[C@H]1O2",
"targets": [
1.8523000478744507,
56.810001373291016,
-6.996047019958496,
1.929287314414978,
8.925334930419922,
730.3707275390625,
3.398348331451416,
-9404.525390625,
-9404.3... |
[
[
0.23639999330043793,
1.3343000411987305,
0.12080000340938568
],
[
0.030400000512599945,
-0.04190000146627426,
-0.1720999926328659
],
[
-1.4155000448226929,
-0.43160000443458557,
-0.0617000013589859
],
[
-2.02239990234375,
-0.9354000091552734,
1.192100048... | [
8,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.617799758911133,
0,
0
],
[
0,
3.680299997329712,
0
],
[
0,
0,
4.112600326538086
]
] | {
"object": {
"SMILES": "OCC12CCN1C2",
"SMILES_relaxed": "OC[C@@]12CCN1C2",
"targets": [
1.6216000318527222,
60.20000076293945,
-6.435492515563965,
1.7170385122299194,
8.152531623840332,
746.9279174804688,
3.741565704345703,
-8863.3427734375,
-8863.158... |
[
[
-0.07249999791383743,
1.1926000118255615,
0.4122999906539917
],
[
-0.010999999940395355,
-0.013799999840557575,
0.04560000076889992
],
[
0.9466999769210815,
-0.8751000165939331,
-0.503000020980835
],
[
0.10279999673366547,
-2.0850000381469727,
-0.4153000... | [
7,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
4.396200180053711,
0,
0
],
[
0,
4.507599830627441,
0
],
[
0,
0,
3.0185999870300293
]
] | {
"object": {
"SMILES": "N=C1NCC12CO2",
"SMILES_relaxed": "[NH][C]1NC[C@@]12CO2",
"targets": [
3.88070011138916,
56.5,
-6.495357990264893,
0.35919028520584106,
6.851827144622803,
651.9722900390625,
2.7813847064971924,
-9268.0458984375,
-9267.876953125,... |
[
[
-0.08290000259876251,
1.1928000450134277,
-0.2761000096797943
],
[
-0.0471000000834465,
-0.031199999153614044,
-0.0066999997943639755
],
[
0.992900013923645,
-0.8411999940872192,
0.4203000068664551
],
[
0.12150000035762787,
-2.019399881362915,
0.45809999... | [
7,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.870500087738037,
0,
0
],
[
0,
4.421599864959717,
0
],
[
0,
0,
3.2333998680114746
]
] | {
"object": {
"SMILES": "N=C1OCC12CC2",
"SMILES_relaxed": "[NH][C]1OCC12CC2",
"targets": [
2.618499994277954,
59.31999969482422,
-6.971556663513184,
0.6966114640235901,
7.670889377593994,
669.8760986328125,
3.111839771270752,
-8831.7060546875,
-8831.53... |
[
[
-0.09700000286102295,
1.1904000043869019,
-0.2842000126838684
],
[
-0.05559999868273735,
-0.026100000366568565,
0.015599999576807022
],
[
0.9800999760627747,
-0.8414999842643738,
0.43050000071525574
],
[
0.11569999903440475,
-2.030400037765503,
0.4372000... | [
7,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
3.8980000019073486,
0,
0
],
[
0,
4.398499965667725,
0
],
[
0,
0,
3.0036001205444336
]
] | {
"object": {
"SMILES": "N=C1OCC12CN2",
"SMILES_relaxed": "[NH][C]1OC[C@@]12CN2",
"targets": [
1.4019999504089355,
55.86000061035156,
-7.042306423187256,
0.29932522773742676,
7.341631889343262,
647.0291748046875,
2.8071537017822266,
-9268.1982421875,
-... |
[
[
-0.05689999833703041,
1.2146999835968018,
-0.2720000147819519
],
[
-0.045099999755620956,
-0.0044999998062849045,
0.005799999926239252
],
[
0.9768999814987183,
-0.8465999960899353,
0.4163999855518341
],
[
0.09929999709129333,
-2.018699884414673,
0.440100... | [
7,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1
] | [
[
3.952199935913086,
0,
0
],
[
0,
4.386300086975098,
0
],
[
0,
0,
2.351600170135498
]
] | {
"object": {
"SMILES": "N=C1OCC12CO2",
"SMILES_relaxed": "[NH][C]1OC[C@@]12CO2",
"targets": [
2.74180006980896,
52.25,
-7.4205451011657715,
-0.013605693355202675,
7.4042181968688965,
636.559814453125,
2.453188180923462,
-9809.0673828125,
-9808.90625,
... |
[
[
0.06719999760389328,
0.09809999912977219,
-0.4287000000476837
],
[
0.010700000450015068,
1.2525999546051025,
-0.10809999704360962
],
[
-1.115399956703186,
2.1865999698638916,
0.38510000705718994
],
[
-0.0608999989926815,
3.3406999111175537,
0.46509999036... | [
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.783499717712402,
0,
0
],
[
0,
4.079699993133545,
0
],
[
0,
0,
3.255000114440918
]
] | {
"object": {
"SMILES": "O=C1CCC12CC2",
"SMILES_relaxed": "O=C1CCC12CC2",
"targets": [
2.8434998989105225,
62.56999969482422,
-6.435492515563965,
-0.4734781086444855,
5.962014675140381,
693.9338989257812,
3.3957087993621826,
-8395.1796875,
-8395.000976... |
[
[
0.05169999971985817,
0.15119999647140503,
-0.6001999974250793
],
[
0.014000000432133675,
1.2647000551223755,
-0.1559000015258789
],
[
-1.0884000062942505,
2.1833999156951904,
0.4122999906539917
],
[
-0.05469999834895134,
3.3589999675750732,
0.39770001173... | [
8,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.8466997146606445,
0,
0
],
[
0,
3.9616997241973877,
0
],
[
0,
0,
2.970399856567383
]
] | {
"object": {
"SMILES": "O=C1CCC12CN2",
"SMILES_relaxed": "O=C1CC[C@@]12CN2",
"targets": [
1.9062000513076782,
59.2599983215332,
-6.674952983856201,
-0.8435529470443726,
5.831399917602539,
671.099609375,
3.093635082244873,
-8831.65625,
-8831.482421875,... |
[
[
0.005100000184029341,
0.14219999313354492,
-0.6431999802589417
],
[
0.002899999963119626,
1.2513999938964844,
-0.19920000433921814
],
[
-1.075600028038025,
2.192199945449829,
0.38839998841285706
],
[
-0.028599999845027924,
3.350800037384033,
0.3759999871... | [
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
4.807000160217285,
0,
0
],
[
0,
3.9430999755859375,
0
],
[
0,
0,
2.2385001182556152
]
] | {
"object": {
"SMILES": "O=C1CCC12CO2",
"SMILES_relaxed": "O=C1CC[C@@]12CO2",
"targets": [
3.275899887084961,
55.13999938964844,
-6.685837745666504,
-1.096618890762329,
5.589218616485596,
661.7554931640625,
2.7399144172668457,
-9372.525390625,
-9372.35... |
[
[
0.04179999977350235,
0.057100001722574234,
-0.2777999937534332
],
[
0.006200000178068876,
1.2338000535964966,
-0.06390000134706497
],
[
-1.0801000595092773,
2.2574000358581543,
0.32600000500679016
],
[
-0.0142000000923872,
3.309799909591675,
0.4036999940... | [
8,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.661799907684326,
0,
0
],
[
0,
3.9887001514434814,
0
],
[
0,
0,
3.0448999404907227
]
] | {
"object": {
"SMILES": "O=C1CNC12CC2",
"SMILES_relaxed": "O=C1CNC12CC2",
"targets": [
2.4702999591827393,
59.029998779296875,
-6.340252876281738,
-0.6367464065551758,
5.7035064697265625,
671.9779052734375,
3.0865602493286133,
-8831.517578125,
-8831.34... |
[
[
0.013799999840557575,
0.024800000712275505,
-0.2623000144958496
],
[
-0.00039999998989515007,
1.2037999629974365,
-0.07280000299215317
],
[
-1.047700047492981,
2.2734999656677246,
0.2874999940395355
],
[
-0.0044999998062849045,
3.27839994430542,
0.256900... | [
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
4.669400215148926,
0,
0
],
[
0,
3.5759999752044678,
0
],
[
0,
0,
3.0100998878479004
]
] | {
"object": {
"SMILES": "O=C1COC12CC2",
"SMILES_relaxed": "O=C1COC12CC2",
"targets": [
1.261299967765808,
55.68000030517578,
-6.8001251220703125,
-0.8408318161964417,
5.959293365478516,
655.0596923828125,
2.7376558780670166,
-9372.4619140625,
-9372.291... |
[
[
0.03500000014901161,
0.018400000408291817,
0.017899999395012856
],
[
0.024700000882148743,
1.2208000421524048,
0.031099999323487282
],
[
-0.984499990940094,
2.160399913787842,
0.06599999964237213
],
[
-0.10159999877214432,
3.335099935531616,
0.0524000003... | [
8,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.663399696350098,
0,
0
],
[
0,
3.9465999603271484,
0
],
[
0,
0,
2.5464000701904297
]
] | {
"object": {
"SMILES": "O=C1NCC12CC2",
"SMILES_relaxed": "O=C1NCC12CC2",
"targets": [
3.6082000732421875,
58.88999938964844,
-6.713048934936523,
0.946956217288971,
7.660005569458008,
669.2730712890625,
3.1046831607818604,
-8832.3505859375,
-8832.17089... |
[
[
0.05510000139474869,
0.018799999728798866,
-0.04439999908208847
],
[
0.03229999914765358,
1.2206000089645386,
0
],
[
-0.9739999771118164,
2.1602001190185547,
0.009700000286102295
],
[
-0.09440000355243683,
3.341200113296509,
-0.011699999682605267
],
... | [
8,
6,
7,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
4.706900119781494,
0,
0
],
[
0,
3.9763998985290527,
0
],
[
0,
0,
2.361299991607666
]
] | {
"object": {
"SMILES": "O=C1NCC12CN2",
"SMILES_relaxed": "O=C1NC[C@@]12CN2",
"targets": [
2.6317999362945557,
55.369998931884766,
-6.819173336029053,
0.5496699810028076,
7.366122245788574,
646.9635009765625,
2.8043782711029053,
-9268.8388671875,
-9268... |
[
[
0.004100000020116568,
-0.0003000000142492354,
-0.04170000180602074
],
[
0.018799999728798866,
1.1985000371932983,
-0.029500000178813934
],
[
-0.9663000106811523,
2.164599895477295,
-0.05490000173449516
],
[
-0.07819999754428864,
3.3336000442504883,
-0.01... | [
8,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1
] | [
[
4.736100196838379,
0,
0
],
[
0,
3.968899965286255,
0
],
[
0,
0,
2.1236000061035156
]
] | {
"object": {
"SMILES": "O=C1NCC12CO2",
"SMILES_relaxed": "O=C1NC[C@@]12CO2",
"targets": [
4.0640997886657715,
51.599998474121094,
-6.8409423828125,
0.2585081458091736,
7.09945011138916,
637.6287841796875,
2.4526710510253906,
-9809.716796875,
-9809.548... |
[
[
-0.0032999999821186066,
0.08839999884366989,
-0.28839999437332153
],
[
0.038100000470876694,
1.2451000213623047,
-0.015599999576807022
],
[
-0.9817000031471252,
2.0450000762939453,
0.460099995136261
],
[
-0.10779999941587448,
3.222599983215332,
0.5102000... | [
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.867499828338623,
0,
0
],
[
0,
3.9182000160217285,
0
],
[
0,
0,
3.3463001251220703
]
] | {
"object": {
"SMILES": "O=C1OCC12CC2",
"SMILES_relaxed": "O=C1OCC12CC2",
"targets": [
4.230599880218506,
54.36000061035156,
-7.409660339355469,
0.2149699330329895,
7.624630451202393,
652.88818359375,
2.787588596343994,
-9373.3466796875,
-9373.18261718... |
[
[
0.008299999870359898,
0.08940000087022781,
-0.311599999666214
],
[
0.049400001764297485,
1.238800048828125,
-0.008899999782443047
],
[
-0.9639999866485596,
2.0420000553131104,
0.46209999918937683
],
[
-0.10000000149011612,
3.232100009918213,
0.4860000014... | [
8,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1
] | [
[
3.908900022506714,
0,
0
],
[
0,
3.8914999961853027,
0
],
[
0,
0,
3.1252999305725098
]
] | {
"object": {
"SMILES": "O=C1OCC12CN2",
"SMILES_relaxed": "O=C1OC[C@@]12CN2",
"targets": [
2.9514000415802,
51.040000915527344,
-7.453198432922363,
-0.20136424899101257,
7.251834392547607,
631.1621704101562,
2.4817872047424316,
-9809.8017578125,
-9809.... |
[
[
-0.018799999728798866,
0.05990000069141388,
0.2540999948978424
],
[
0.024800000712275505,
1.2244000434875488,
0.03750000149011612
],
[
-0.9927999973297119,
2.061300039291382,
-0.37380000948905945
],
[
-0.11640000343322754,
3.2328999042510986,
-0.44890001... | [
8,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1
] | [
[
3.428299903869629,
0,
0
],
[
0,
3.973600149154663,
0
],
[
0,
0,
3.1714000701904297
]
] | {
"object": {
"SMILES": "O=C1OCC12CO2",
"SMILES_relaxed": "O=C1OC[C@@]12CO2",
"targets": [
3.922600030899048,
47.310001373291016,
-7.583813190460205,
-0.5224586129188538,
7.061354637145996,
620.8065795898438,
2.1292364597320557,
-10350.6591796875,
-103... |
[
[
-0.555899977684021,
1.2927000522613525,
0.04639999940991402
],
[
0.10100000351667404,
-0.07440000027418137,
-0.06379999965429306
],
[
1.4739999771118164,
-0.18299999833106995,
-0.7944999933242798
],
[
1.976099967956543,
-1.1439000368118286,
0.32150000333... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.415800094604492,
0,
0
],
[
0,
4.334199905395508,
0
],
[
0,
0,
4.85699987411499
]
] | {
"object": {
"SMILES": "CC1CCC12CC2",
"SMILES_relaxed": "C[C@H]1CCC12CC2",
"targets": [
0.16220000386238098,
71.37999725341797,
-7.080402374267578,
2.527937650680542,
9.6083402633667,
773.5311889648438,
4.676848411560059,
-7449.51220703125,
-7449.3144... |
[
[
-0.5239999890327454,
1.3657000064849854,
0.00430000014603138
],
[
0.09359999746084213,
-0.02319999970495701,
-0.02070000022649765
],
[
1.4449000358581543,
-0.25369998812675476,
-0.7694000005722046
],
[
1.919600009918213,
-1.1746000051498413,
0.3944999873... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.325799942016602,
0,
0
],
[
0,
4.349100112915039,
0
],
[
0,
0,
4.9309000968933105
]
] | {
"object": {
"SMILES": "CC1CCC12CO2",
"SMILES_relaxed": "C[C@H]1CC[C@@]12CO2",
"targets": [
1.7834999561309814,
64.01000213623047,
-6.933460712432861,
2.106161117553711,
9.03962230682373,
737.3760986328125,
4.027801990509033,
-8427.1376953125,
-8426.9... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.