position listlengths 3 29 | node_class listlengths 3 29 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
-0.06319999694824219,
1.589400053024292,
0.016300000250339508
],
[
0.020500000566244125,
0.056299999356269836,
0.002099999925121665
],
[
0.805899977684021,
-0.46779999136924744,
-1.0961999893188477
],
[
1.8530000448226929,
-1.2740000486373901,
-0.6995999... | [
6,
6,
7,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6410000324249268,
0,
0
],
[
0,
3.876500129699707,
0
],
[
0,
0,
4.273799896240234
]
] | {
"object": {
"SMILES": "CC1C=CC(=O)N1",
"SMILES_relaxed": "C[C@@H]1C=CC(=O)N1",
"targets": [
4.306300163269043,
59.88999938964844,
-6.571549892425537,
-0.7183805704116821,
5.8531694412231445,
717.7612915039062,
3.116764783859253,
-8833.61328125,
-8833... |
[
[
-0.03400000184774399,
1.5511000156402588,
-0.028699999675154686
],
[
0.03099999949336052,
0.025699999183416367,
0.01600000075995922
],
[
0.7795000076293945,
-0.46790000796318054,
-1.1093000173568726
],
[
1.8310999870300293,
-1.2396999597549438,
-0.675000... | [
6,
6,
8,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.65910005569458,
0,
0
],
[
0,
3.7979001998901367,
0
],
[
0,
0,
4.633299827575684
]
] | {
"object": {
"SMILES": "CC1C=CC(=N)O1",
"SMILES_relaxed": "C[C@@H]1[CH]C=C([NH])O1",
"targets": [
3.468400001525879,
62.02000045776367,
-6.655904769897461,
-0.7891301512718201,
5.864053726196289,
705.8206176757812,
3.1168465614318848,
-8833.0048828125,
... |
[
[
-0.03240000084042549,
1.5480999946594238,
-0.027499999850988388
],
[
0.03350000083446503,
0.02290000021457672,
0.017999999225139618
],
[
0.7825999855995178,
-0.4700999855995178,
-1.0995999574661255
],
[
1.8353999853134155,
-1.2417000532150269,
-0.6671000... | [
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.58840012550354,
0,
0
],
[
0,
3.7795000076293945,
0
],
[
0,
0,
3.65339994430542
]
] | {
"object": {
"SMILES": "CC1C=CC(=O)O1",
"SMILES_relaxed": "C[C@@H]1C=CC(=O)O1",
"targets": [
4.748700141906738,
56.099998474121094,
-7.281766891479492,
-1.1891374588012695,
6.092629432678223,
686.7138061523438,
2.7869627475738525,
-9374.5595703125,
-9... |
[
[
0.006399999838322401,
1.4434000253677368,
0.0997999981045723
],
[
0.010999999940395355,
0.025100000202655792,
-0.01510000042617321
],
[
-1.4329999685287476,
-0.4902999997138977,
-0.09040000289678574
],
[
-1.475600004196167,
-1.4186999797821045,
-1.312800... | [
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
4.034800052642822,
0,
0
],
[
0,
3.8773999214172363,
0
],
[
0,
0,
3.795499801635742
]
] | {
"object": {
"SMILES": "O=C1C=CC(O)C1",
"SMILES_relaxed": "O=C1C=C[C@@H](O)C1",
"targets": [
4.044000148773193,
56.41999816894531,
-6.587876319885254,
-1.3741750717163086,
5.210980415344238,
713.2796020507812,
2.775615930557251,
-9373.8271484375,
-937... |
[
[
-0.0786999985575676,
1.594499945640564,
0.00839999970048666
],
[
0.01889999955892563,
0.06509999930858612,
0.026399999856948853
],
[
0.8008000254631042,
-0.5336999893188477,
-1.1730999946594238
],
[
1.5681999921798706,
-1.7669999599456787,
-0.62639999389... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.594200134277344,
0,
0
],
[
0,
4.8998003005981445,
0
],
[
0,
0,
4.569399833679199
]
] | {
"object": {
"SMILES": "CC1C=CC(C)C1",
"SMILES_relaxed": "C[C@@H]1C=C[C@H](C)C1",
"targets": [
0.19789999723434448,
73.05000305175781,
-6.386512279510498,
0.761918842792511,
7.145709991455078,
861.4227905273438,
4.686916351318359,
-7450.66455078125,
-... |
[
[
0.06390000134706497,
1.5805000066757202,
-0.020400000736117363
],
[
0.04800000041723251,
0.04830000177025795,
0.023499999195337296
],
[
0.7443000078201294,
-0.6359999775886536,
-1.1822999715805054
],
[
1.486899971961975,
-1.8765000104904175,
-0.617399990... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.32349967956543,
0,
0
],
[
0,
4.806400299072266,
0
],
[
0,
0,
4.205999851226807
]
] | {
"object": {
"SMILES": "CC1C=CC(O)C1",
"SMILES_relaxed": "C[C@@H]1C=C[C@H](O)C1",
"targets": [
1.6855000257492065,
65.54000091552734,
-6.685837745666504,
0.3891228139400482,
7.074960231781006,
810.336181640625,
4.052917957305908,
-8428.2255859375,
-84... |
[
[
0.19589999318122864,
1.5377000570297241,
-0.11980000138282776
],
[
-0.004900000058114529,
0.03280000016093254,
0.056699998676776886
],
[
0.5561000108718872,
-0.6668999791145325,
-1.058899998664856
],
[
1.4179999828338623,
-1.7230000495910645,
-0.62220001... | [
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.4980998039245605,
0,
0
],
[
0,
4.781399726867676,
0
],
[
0,
0,
4.692500114440918
]
] | {
"object": {
"SMILES": "CC1C=CC(C)O1",
"SMILES_relaxed": "C[C@@H]1C=C[C@H](C)O1",
"targets": [
1.326200008392334,
66.27999877929688,
-6.272224426269531,
0.4789204001426697,
6.7484235763549805,
766.1777954101562,
4.024781703948975,
-8428.2568359375,
-8... |
[
[
0.05550000071525574,
1.4249000549316406,
0.08110000193119049
],
[
0.052400000393390656,
0.004900000058114529,
0.0284000001847744
],
[
-1.3560999631881714,
-0.6434000134468079,
-0.019099999219179153
],
[
-1.2381999492645264,
-1.860200047492981,
-0.9739999... | [
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.145199775695801,
0,
0
],
[
0,
4.537600040435791,
0
],
[
0,
0,
3.5578999519348145
]
] | {
"object": {
"SMILES": "OC1C=CC(O)C1",
"SMILES_relaxed": "O[C@@H]1C=C[C@H](O)C1",
"targets": [
1.2877000570297241,
58.18000030517578,
-7.077681541442871,
0.029932525008916855,
7.104892730712891,
762.967529296875,
3.416198968887329,
-9405.771484375,
-9... |
[
[
0.26089999079704285,
1.4127999544143677,
0.09449999779462814
],
[
-0.008500000461935997,
-0.0560000017285347,
0.011599999852478504
],
[
0.023800000548362732,
-0.8288000226020813,
-1.0758999586105347
],
[
-0.33820000290870667,
-2.261399984359741,
-0.77759... | [
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.5113000869750977,
0,
0
],
[
0,
5.657199859619141,
0
],
[
0,
0,
4.168800354003906
]
] | {
"object": {
"SMILES": "CC1=CCC(O)C1",
"SMILES_relaxed": "CC1=CC[C@@H](O)C1",
"targets": [
1.151900053024292,
66.41000366210938,
-6.196032524108887,
0.9551196694374084,
7.151152610778809,
793.80029296875,
4.040727615356445,
-8428.3671875,
-8428.169921... |
[
[
-0.05290000140666962,
1.5422999858856201,
0.02539999969303608
],
[
0.08110000193119049,
0.020800000056624413,
0.0024999999441206455
],
[
0.906000018119812,
-0.5393999814987183,
-1.1890000104904175
],
[
1.5650999546051025,
-1.7649999856948853,
-0.60670000... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7164998054504395,
0,
0
],
[
0,
5.649399757385254,
0
],
[
0,
0,
4.39900016784668
]
] | {
"object": {
"SMILES": "CC1=CCC(C)C1",
"SMILES_relaxed": "CC1=CC[C@H](C)C1",
"targets": [
0.23180000483989716,
73.56999969482422,
-6.087186813354492,
0.9768887758255005,
7.064075946807861,
891.0963745117188,
4.681283473968506,
-7450.82568359375,
-7450... |
[
[
-0.26030001044273376,
1.5256999731063843,
-0.025100000202655792
],
[
0.07890000194311142,
0.04490000009536743,
0.033900000154972076
],
[
0.9491000175476074,
-0.47769999504089355,
-1.1435999870300293
],
[
2.2090001106262207,
-0.9157000184059143,
-0.529900... | [
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.917999744415283,
0,
0
],
[
0,
3.869499921798706,
0
],
[
0,
0,
4.379000186920166
]
] | {
"object": {
"SMILES": "CC1=NCC(C)O1",
"SMILES_relaxed": "CC1=NC[C@H](C)O1",
"targets": [
1.4515999555587769,
61.54999923706055,
-6.489915370941162,
0.9088602662086487,
7.398775577545166,
767.864013671875,
3.7298102378845215,
-8865.802734375,
-8865.60... |
[
[
0.41119998693466187,
1.3752000331878662,
0.18250000476837158
],
[
-0.17080000042915344,
0.0035000001080334187,
-0.15610000491142273
],
[
0.5285000205039978,
-0.6851000189781189,
-1.3365000486373901
],
[
1.589400053024292,
-1.5499000549316406,
-0.65479999... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7890000343322754,
0,
0
],
[
0,
4.721799850463867,
0
],
[
0,
0,
3.486999988555908
]
] | {
"object": {
"SMILES": "CC1CC(=O)CO1",
"SMILES_relaxed": "C[C@H]1CC(=O)CO1",
"targets": [
2.019399881362915,
56.61000061035156,
-6.634135723114014,
-0.6585155129432678,
5.975620269775391,
715.7163696289062,
3.392008066177368,
-9406.4482421875,
-9406.2... |
[
[
0.429500013589859,
1.4431999921798706,
0.02810000069439411
],
[
-0.10329999774694443,
0.01510000042617321,
-0.008500000461935997
],
[
0.375900000333786,
-0.8148999810218811,
-1.2165000438690186
],
[
1.6411999464035034,
-1.4931999444961548,
-0.67470002174... | [
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7273001670837402,
0,
0
],
[
0,
4.51099967956543,
0
],
[
0,
0,
4.671899795532227
]
] | {
"object": {
"SMILES": "CC1CCC(=N)O1",
"SMILES_relaxed": "C[C@H]1CC[C]([NH])O1",
"targets": [
3.2588000297546387,
61.619998931884766,
-6.876317024230957,
0.8952546119689941,
7.771572113037109,
734.0830078125,
3.7624638080596924,
-8865.7578125,
-8865.5... |
[
[
-0.1534000039100647,
1.5329999923706055,
-0.002400000113993883
],
[
0.07699999958276749,
0.024399999529123306,
0.026599999517202377
],
[
0.8515999913215637,
-0.5218999981880188,
-1.1971999406814575
],
[
1.3222999572753906,
-1.9168000221252441,
-0.7634999... | [
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.134200096130371,
0,
0
],
[
0,
4.746399879455566,
0
],
[
0,
0,
4.262899875640869
]
] | {
"object": {
"SMILES": "CC1CCC(=O)C1",
"SMILES_relaxed": "C[C@H]1CCC(=O)C1",
"targets": [
2.893199920654297,
64.05000305175781,
-6.3783488273620605,
-0.3183732032775879,
6.062696933746338,
821.8411865234375,
4.045026779174805,
-8429.0966796875,
-8428.... |
[
[
-0.06390000134706497,
1.5693999528884888,
-0.00009999999747378752
],
[
0.061799999326467514,
0.04919999837875366,
0.007199999876320362
],
[
0.8040000200271606,
-0.5340999960899353,
-1.2199000120162964
],
[
1.4888999462127686,
-1.8011000156402588,
-0.6863... | [
6,
6,
6,
6,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.3999998569488525,
0,
0
],
[
0,
4.727700233459473,
0
],
[
0,
0,
4.122400283813477
]
] | {
"object": {
"SMILES": "CC1CCC(=O)N1",
"SMILES_relaxed": "C[C@H]1CCC(=O)N1",
"targets": [
3.8959999084472656,
61.279998779296875,
-6.419166088104248,
1.0285903215408325,
7.447756290435791,
781.0317993164062,
3.7678518295288086,
-8866.4482421875,
-8866... |
[
[
0.3474000096321106,
1.4556000232696533,
0.052299998700618744
],
[
-0.10180000215768814,
0.002099999925121665,
-0.038100000470876694
],
[
0.4564000070095062,
-0.76419997215271,
-1.2588000297546387
],
[
1.7131999731063843,
-1.4311000108718872,
-0.694999992... | [
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.8043999671936035,
0,
0
],
[
0,
4.457900047302246,
0
],
[
0,
0,
3.724400043487549
]
] | {
"object": {
"SMILES": "CC1CCC(=O)O1",
"SMILES_relaxed": "C[C@H]1CCC(=O)O1",
"targets": [
4.356800079345703,
56.59000015258789,
-7.134825229644775,
0.45987239480018616,
7.594697952270508,
716.7479248046875,
3.4299678802490234,
-9407.3349609375,
-9407.... |
[
[
-0.050999999046325684,
1.5496000051498413,
0.006500000134110451
],
[
0.06040000170469284,
0.027799999341368675,
0.006399999838322401
],
[
0.9042999744415283,
-0.5383999943733215,
-1.1632000207901
],
[
1.3847999572753906,
-1.7984999418258667,
-0.627600014... | [
6,
6,
6,
7,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.8413000106811523,
0,
0
],
[
0,
4.8065996170043945,
0
],
[
0,
0,
4.143899917602539
]
] | {
"object": {
"SMILES": "CC1CNC(=O)C1",
"SMILES_relaxed": "C[C@H]1CNC(=O)C1",
"targets": [
3.846100091934204,
60.88999938964844,
-6.4273295402526855,
1.0313115119934082,
7.458641052246094,
793.305419921875,
3.7703824043273926,
-8866.3759765625,
-8866.1... |
[
[
0.12139999866485596,
1.5267000198364258,
0.05389999970793724
],
[
-0.06289999932050705,
0.008799999952316284,
-0.04430000111460686
],
[
0.7160999774932861,
-0.6219000220298767,
-1.228700041770935
],
[
1.9768999814987183,
-0.9724000096321106,
-0.595300018... | [
6,
6,
6,
7,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7795000076293945,
0,
0
],
[
0,
3.6638002395629883,
0
],
[
0,
0,
4.071599960327148
]
] | {
"object": {
"SMILES": "CC1CNC(=O)N1",
"SMILES_relaxed": "C[C@H]1CNC(=O)N1",
"targets": [
4.045000076293945,
57,
-6.655904769897461,
1.719759464263916,
8.375664710998535,
707.631591796875,
3.4756557941436768,
-9303.3681640625,
-9303.189453125,
-... |
[
[
-0.13099999725818634,
1.5470000505447388,
0.02329999953508377
],
[
0.1307000070810318,
0.05389999970793724,
0.006599999964237213
],
[
0.8985999822616577,
-0.4697999954223633,
-1.2258000373840332
],
[
1.6847000122070312,
-1.5187000036239624,
-0.6067000031... | [
6,
6,
6,
7,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.444699764251709,
0,
0
],
[
0,
4.079699993133545,
0
],
[
0,
0,
3.487100124359131
]
] | {
"object": {
"SMILES": "CC1CNC(=O)O1",
"SMILES_relaxed": "C[C@H]1CNC(=O)O1",
"targets": [
4.912399768829346,
53.689998626708984,
-7.085844993591309,
1.4612513780593872,
8.547096252441406,
720.3875122070312,
3.132737874984741,
-9844.3447265625,
-9844.1... |
[
[
-0.1768999993801117,
1.503600001335144,
-0.006000000052154064
],
[
0.09210000187158585,
0.0027000000700354576,
0.041099999099969864
],
[
0.953499972820282,
-0.520799994468689,
-1.1196000576019287
],
[
1.5550999641418457,
-1.7338999509811401,
-0.642899990... | [
6,
6,
6,
8,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.301800012588501,
0,
0
],
[
0,
5.4863996505737305,
0
],
[
0,
0,
4.167900085449219
]
] | {
"object": {
"SMILES": "CC1COC(=N)C1",
"SMILES_relaxed": "C[C@H]1CO[C]([NH])C1",
"targets": [
3.247299909591675,
61.95000076293945,
-6.917134761810303,
0.8925334811210632,
7.809667587280273,
789.453125,
3.7632532119750977,
-8865.6669921875,
-8865.4833... |
[
[
0.1193000003695488,
1.478700041770935,
0.19589999318122864
],
[
-0.03889999911189079,
-0.004000000189989805,
-0.11230000108480453
],
[
0.8208000063896179,
-0.5051000118255615,
-1.2848999500274658
],
[
1.9743000268936157,
-1.045199990272522,
-0.6366000175... | [
6,
6,
6,
8,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.342100143432617,
0,
0
],
[
0,
4.2957000732421875,
0
],
[
0,
0,
3.472899913787842
]
] | {
"object": {
"SMILES": "CC1COC(=N)O1",
"SMILES_relaxed": "C[C@H]1CO[C]([NH])O1",
"targets": [
4.327499866485596,
54.709999084472656,
-6.8627119064331055,
1.5700969696044922,
8.432807922363281,
686.517822265625,
3.1174724102020264,
-9843.4482421875,
-9... |
[
[
-0.28870001435279846,
1.5153000354766846,
0.00419999985024333
],
[
0.1005999967455864,
0.04010000079870224,
0.0210999995470047
],
[
1.031999945640564,
-0.3743000030517578,
-1.1328999996185303
],
[
1.7493000030517578,
-1.5286999940872192,
-0.6708999872207... | [
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.263400077819824,
0,
0
],
[
0,
4.608799934387207,
0
],
[
0,
0,
4.144900321960449
]
] | {
"object": {
"SMILES": "CC1COC(=O)C1",
"SMILES_relaxed": "C[C@H]1COC(=O)C1",
"targets": [
4.452499866485596,
56.81999969482422,
-7.159315586090088,
0.429939866065979,
7.589255332946777,
770.8414916992188,
3.43247127532959,
-9407.2373046875,
-9407.0585... |
[
[
0.07400000095367432,
1.5443999767303467,
0.06790000200271606
],
[
-0.055399999022483826,
0.02280000038444996,
-0.0430000014603138
],
[
0.7757999897003174,
-0.5896000266075134,
-1.1944999694824219
],
[
1.9996999502182007,
-1.0189000368118286,
-0.588699996... | [
6,
6,
6,
8,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7846999168395996,
0,
0
],
[
0,
3.553500175476074,
0
],
[
0,
0,
4.00629997253418
]
] | {
"object": {
"SMILES": "CC1COC(=O)N1",
"SMILES_relaxed": "C[C@H]1COC(=O)N1",
"targets": [
5.002799987792969,
53.29999923706055,
-7.110334873199463,
1.463972568511963,
8.574308395385742,
690.2778930664062,
3.13649320602417,
-9844.2734375,
-9844.0996093... |
[
[
-0.08869999647140503,
1.5520000457763672,
0.007300000172108412
],
[
0.09870000183582306,
0.04769999906420708,
0.025200000032782555
],
[
0.8543000221252441,
-0.5364999771118164,
-1.1806999444961548
],
[
1.7060999870300293,
-1.5245000123977661,
-0.59969997... | [
6,
6,
6,
8,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.395899772644043,
0,
0
],
[
0,
3.965400218963623,
0
],
[
0,
0,
3.380199909210205
]
] | {
"object": {
"SMILES": "CC1COC(=O)O1",
"SMILES_relaxed": "C[C@H]1COC(=O)O1",
"targets": [
5.255199909210205,
50.060001373291016,
-7.885859489440918,
1.145599365234375,
9.031458854675293,
700.9639282226562,
2.792187452316284,
-10385.1943359375,
-10385.... |
[
[
0.30160000920295715,
1.3955999612808228,
-0.0560000017285347
],
[
-0.16859999299049377,
-0.04230000078678131,
0.08699999749660492
],
[
0.1363999992609024,
-0.8335000276565552,
-1.0430999994277954
],
[
1.3047000169754028,
-1.5815000534057617,
-0.749199986... | [
6,
6,
8,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.4567999839782715,
0,
0
],
[
0,
4.5584001541137695,
0
],
[
0,
0,
3.6483001708984375
]
] | {
"object": {
"SMILES": "CC1OCC(=N)O1",
"SMILES_relaxed": "C[C@H]1OC[C]([NH])O1",
"targets": [
2.1298999786376953,
54.720001220703125,
-7.298093795776367,
0.6013716459274292,
7.899465560913086,
691.6663208007812,
3.0995402336120605,
-9843.251953125,
-9... |
[
[
0.07400000095367432,
1.5540000200271606,
0.0142000000923872
],
[
0.10019999742507935,
0.04580000042915344,
-0.0019000000320374966
],
[
0.7773000001907349,
-0.426800012588501,
-1.1477999687194824
],
[
1.4184000492095947,
-1.629699945449829,
-0.77619999647... | [
6,
6,
8,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.299499988555908,
0,
0
],
[
0,
4.462699890136719,
0
],
[
0,
0,
2.7558999061584473
]
] | {
"object": {
"SMILES": "CC1OCC(=O)O1",
"SMILES_relaxed": "C[C@H]1OCC(=O)O1",
"targets": [
2.9586000442504883,
50.43000030517578,
-7.4232659339904785,
0.10068212449550629,
7.523947715759277,
698.5175170898438,
2.7686495780944824,
-10384.841796875,
-103... |
[
[
0.6144000291824341,
1.3824000358581543,
-0.03200000151991844
],
[
-0.08860000222921371,
0.10490000247955322,
0.044199999421834946
],
[
0.18219999969005585,
-0.7706000208854675,
-1.1158000230789185
],
[
1.4537999629974365,
-1.5723999738693237,
-0.77609997... | [
6,
7,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.0327000617980957,
0,
0
],
[
0,
4.557000160217285,
0
],
[
0,
0,
4.077700138092041
]
] | {
"object": {
"SMILES": "CN1CCC(=O)C1",
"SMILES_relaxed": "CN1CCC(=O)C1",
"targets": [
2.36080002784729,
60.04999923706055,
-5.741602420806885,
-0.4761992394924164,
5.2654032707214355,
728.8911743164062,
3.7319326400756836,
-8865.1787109375,
-8864.9921... |
[
[
0.02410000003874302,
1.3884999752044678,
0.18799999356269836
],
[
0.04899999871850014,
-0.012600000016391277,
-0.009499999694526196
],
[
-1.3955999612808228,
-0.5376999974250793,
-0.06889999657869339
],
[
-1.2802000045776367,
-1.9031000137329102,
-0.7595... | [
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9082000255584717,
0,
0
],
[
0,
4.402899742126465,
0
],
[
0,
0,
3.420300006866455
]
] | {
"object": {
"SMILES": "O=C1CCC(O)C1",
"SMILES_relaxed": "O=C1CC[C@H](O)C1",
"targets": [
2.2376999855041504,
56.849998474121094,
-6.479031085968018,
-0.46803584694862366,
6.010994911193848,
771.3820190429688,
3.405341863632202,
-9406.6083984375,
-940... |
[
[
-0.06560000032186508,
1.444700002670288,
0.016300000250339508
],
[
-0.0013000000035390258,
0.02710000053048134,
0.017100000753998756
],
[
0.5860000252723694,
-0.5236999988555908,
1.3449000120162964
],
[
-0.5867000222206116,
-0.6744999885559082,
2.1784999... | [
8,
6,
6,
7,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.178299903869629,
0,
0
],
[
0,
3.268899917602539,
0
],
[
0,
0,
4.008800029754639
]
] | {
"object": {
"SMILES": "O=C1CC(O)CN1",
"SMILES_relaxed": "O=C1C[C@@H](O)CN1",
"targets": [
4.9008002281188965,
53.79999923706055,
-6.4980788230896,
1.0285903215408325,
7.526669502258301,
692.3753051757812,
3.1255815029144287,
-9843.8701171875,
-9843.6... |
[
[
-0.4512999951839447,
1.4002000093460083,
0.3441999852657318
],
[
-0.008899999782443047,
0.09049999713897705,
0.029500000178813934
],
[
0.6858999729156494,
-0.593500018119812,
1.2199000120162964
],
[
-0.3634999990463257,
-1.1440999507904053,
2.02220010757... | [
8,
6,
6,
8,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9453001022338867,
0,
0
],
[
0,
3.9902000427246094,
0
],
[
0,
0,
3.556299924850464
]
] | {
"object": {
"SMILES": "N=C1CC(O)CO1",
"SMILES_relaxed": "[NH][C]1C[C@@H](O)CO1",
"targets": [
4.152500152587891,
54.779998779296875,
-6.938903331756592,
0.8462740778923035,
7.782456874847412,
681.0938110351562,
3.1182615756988525,
-9843.150390625,
-9... |
[
[
-0.3402000069618225,
1.4292999505996704,
0.24230000376701355
],
[
0.010999999940395355,
0.07660000026226044,
0.005499999970197678
],
[
0.6534000039100647,
-0.5846999883651733,
1.2410000562667847
],
[
-0.4293000102043152,
-1.0403000116348267,
2.0576999187... | [
8,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.8846001625061035,
0,
0
],
[
0,
3.534900188446045,
0
],
[
0,
0,
2.9365999698638916
]
] | {
"object": {
"SMILES": "O=C1CC(O)CO1",
"SMILES_relaxed": "O=C1C[C@@H](O)CO1",
"targets": [
5.0903000831604,
49.79999923706055,
-7.240949630737305,
0.3891228139400482,
7.6273512840271,
664.851318359375,
2.7880513668060303,
-10384.724609375,
-10384.5546... |
[
[
-0.09849999845027924,
1.4595999717712402,
0.008799999952316284
],
[
-0.01209999993443489,
-0.0333000011742115,
-0.04320000112056732
],
[
-0.2612999975681305,
-0.8219000101089478,
-1.0930999517440796
],
[
0.012199999764561653,
-2.2778000831604004,
-0.8116... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.6630001068115234,
0,
0
],
[
0,
4.878499984741211,
0
],
[
0,
0,
4.133899688720703
]
] | {
"object": {
"SMILES": "CC1=CC(O)CC1",
"SMILES_relaxed": "CC1=C[C@@H](O)CC1",
"targets": [
2.0952999591827393,
66.41000366210938,
-6.522569179534912,
0.5061317682266235,
7.028701305389404,
810.2611083984375,
4.049679756164551,
-8428.3984375,
-8428.199... |
[
[
-0.10450000315904617,
1.5722999572753906,
-0.013199999928474426
],
[
0.0142000000923872,
0.04439999908208847,
0.006800000090152025
],
[
0.8191999793052673,
-0.538100004196167,
-1.187000036239624
],
[
1.5880999565124512,
-1.7537000179290771,
-0.6194999814... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.552599906921387,
0,
0
],
[
0,
5.393700122833252,
0
],
[
0,
0,
4.87969970703125
]
] | {
"object": {
"SMILES": "CC1=CC(C)CC1",
"SMILES_relaxed": "CC1=C[C@@H](C)CC1",
"targets": [
0.2784999907016754,
74.16000366210938,
-6.106235027313232,
0.9387927651405334,
7.045027256011963,
885.4254760742188,
4.684222221374512,
-7450.82763671875,
-7450... |
[
[
-0.003700000001117587,
1.5017000436782837,
0.07129999995231628
],
[
-0.006599999964237213,
-0.023399999365210533,
-0.025200000032782555
],
[
0.8537999987602234,
-0.5845000147819519,
-1.1929999589920044
],
[
1.801200032234192,
-1.4609999656677246,
-0.5478... | [
6,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.520899772644043,
0,
0
],
[
0,
5.209099769592285,
0
],
[
0,
0,
4.616100311279297
]
] | {
"object": {
"SMILES": "CC1=NC(C)CO1",
"SMILES_relaxed": "CC1=N[C@@H](C)CO1",
"targets": [
1.107800006866455,
61.959999084472656,
-6.522569179534912,
0.8489952087402344,
7.371564865112305,
778.6217041015625,
3.7310891151428223,
-8865.7431640625,
-8865... |
[
[
0.0731000006198883,
1.5480999946594238,
-0.05829999968409538
],
[
-0.05290000140666962,
0.028200000524520874,
0.050700001418590546
],
[
0.5806999802589417,
-0.5932999849319458,
-1.0764000415802002
],
[
1.5181000232696533,
-1.5671000480651855,
-0.64050000... | [
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6184000968933105,
0,
0
],
[
0,
5.43209981918335,
0
],
[
0,
0,
3.848600149154663
]
] | {
"object": {
"SMILES": "CC1=CC(C)OC1",
"SMILES_relaxed": "CC1=C[C@@H](C)OC1",
"targets": [
1.7015000581741333,
67.26000213623047,
-6.133446216583252,
0.6503521203994751,
6.786519527435303,
821.9987182617188,
4.021707057952881,
-8428.3017578125,
-8428.... |
[
[
0.6693999767303467,
1.4040000438690186,
-0.19840000569820404
],
[
0.04639999940991402,
0.028599999845027924,
0.013799999840557575
],
[
0.24279999732971191,
-0.9484999775886536,
-1.1700999736785889
],
[
1.4083000421524048,
-1.8309999704360962,
-0.71729999... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.366000175476074,
0,
0
],
[
0,
4.828700065612793,
0
],
[
0,
0,
3.474100112915039
]
] | {
"object": {
"SMILES": "CC1CC(O)CO1",
"SMILES_relaxed": "C[C@H]1C[C@@H](O)CO1",
"targets": [
1.632200002670288,
59.97999954223633,
-6.54978084564209,
1.9211238622665405,
8.470904350280762,
709.702880859375,
4.044809341430664,
-9438.5703125,
-9438.3730... |
[
[
-0.16220000386238098,
1.5477999448776245,
-0.006000000052154064
],
[
0.061400000005960464,
0.03700000047683716,
0.01489999983459711
],
[
0.8561999797821045,
-0.5049999952316284,
-1.2015999555587769
],
[
1.6279000043869019,
-1.7552000284194946,
-0.6931999... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.192699909210205,
0,
0
],
[
0,
5.639400005340576,
0
],
[
0,
0,
4.749699592590332
]
] | {
"object": {
"SMILES": "CC1CCC(C)C1",
"SMILES_relaxed": "C[C@@H]1CC[C@H](C)C1",
"targets": [
0.15330000221729279,
74.22000122070312,
-8.13620376586914,
2.2177278995513916,
10.35393238067627,
929.94921875,
5.3350372314453125,
-7483.5205078125,
-7483.30... |
[
[
0.01940000057220459,
1.5669000148773193,
0.17159999907016754
],
[
0.11180000007152557,
0.05620000138878822,
0.050700001418590546
],
[
0.8062999844551086,
-0.4690999984741211,
-1.2283999919891357
],
[
1.5875999927520752,
-1.7130999565124512,
-0.7387999892... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.175600051879883,
0,
0
],
[
0,
5.265500068664551,
0
],
[
0,
0,
4.732500076293945
]
] | {
"object": {
"SMILES": "CC1CCC(C)O1",
"SMILES_relaxed": "C[C@@H]1CC[C@H](C)O1",
"targets": [
1.2058000564575195,
67.5999984741211,
-6.691279888153076,
2.3184099197387695,
9.009689331054688,
851.3751831054688,
4.6825079917907715,
-8461.1787109375,
-846... |
[
[
-0.02239999920129776,
1.5450999736785889,
0.0027000000700354576
],
[
0.08479999750852585,
0.021299999207258224,
-0.006800000090152025
],
[
0.8885999917984009,
-0.5662000179290771,
-1.1833000183105469
],
[
1.1866999864578247,
-1.9983999729156494,
-0.71789... | [
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.200500011444092,
0,
0
],
[
0,
4.735099792480469,
0
],
[
0,
0,
4.176799774169922
]
] | {
"object": {
"SMILES": "CC1CCC(O)C1",
"SMILES_relaxed": "C[C@H]1CC[C@@H](O)C1",
"targets": [
1.6282000541687012,
66.54000091552734,
-6.925297737121582,
1.7932302951812744,
8.718527793884277,
833.7100219726562,
4.695324420928955,
-8461.0439453125,
-846... |
[
[
-0.553600013256073,
1.4428999423980713,
-0.01590000092983246
],
[
0.14429999887943268,
0.08550000190734863,
0.0006000000284984708
],
[
1.1801999807357788,
-0.10670000314712524,
-1.1198999881744385
],
[
2.1345999240875244,
-1.0534000396728516,
-0.65069997... | [
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.178100109100342,
0,
0
],
[
0,
4.5472002029418945,
0
],
[
0,
0,
4.546299934387207
]
] | {
"object": {
"SMILES": "CC1COC(C)C1",
"SMILES_relaxed": "C[C@H]1CO[C@@H](C)C1",
"targets": [
1.5745999813079834,
67.4800033569336,
-6.446377277374268,
2.3129677772521973,
8.759345054626465,
868.0233764648438,
4.681065559387207,
-8461.05859375,
-8460.8... |
[
[
-0.31790000200271606,
1.582800030708313,
0.06069999933242798
],
[
0.1906999945640564,
0.1542000025510788,
0.037700001150369644
],
[
1.0313999652862549,
-0.23420000076293945,
-1.1986000537872314
],
[
2.077199935913086,
-1.0476000308990479,
-0.681699991226... | [
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.825699806213379,
0,
0
],
[
0,
4.377999782562256,
0
],
[
0,
0,
4.464400291442871
]
] | {
"object": {
"SMILES": "CC1COC(C)O1",
"SMILES_relaxed": "C[C@@H]1OC[C@H](C)O1",
"targets": [
1.13100004196167,
60.709999084472656,
-6.830057621002197,
2.4871206283569336,
9.314456939697266,
795.1278076171875,
4.0289177894592285,
-9438.7890625,
-9438.5... |
[
[
-0.21119999885559082,
1.4492000341415405,
0.23810000717639923
],
[
-0.00559999980032444,
0.051500000059604645,
0.034299999475479126
],
[
0.7005000114440918,
-0.5953999757766724,
1.2448999881744385
],
[
-0.445499986410141,
-0.8064000010490417,
2.241100072... | [
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.499500274658203,
0,
0
],
[
0,
4.299600124359131,
0
],
[
0,
0,
3.97379994392395
]
] | {
"object": {
"SMILES": "OC1CCC(O)C1",
"SMILES_relaxed": "O[C@@H]1CC[C@H](O)C1",
"targets": [
2.576900005340576,
59.689998626708984,
-6.979720592498779,
1.9673832654953003,
8.944382667541504,
764.2332763671875,
4.0605645179748535,
-9438.5859375,
-9438.... |
[
[
-0.029600000008940697,
1.4673000574111938,
0.0649000033736229
],
[
-0.002099999925121665,
-0.03620000183582306,
0.018400000408291817
],
[
0.6169000267982483,
-0.9599999785423279,
-1.0751999616622925
],
[
0.01810000091791153,
-1.9402999877929688,
-0.02869... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.90779972076416,
0,
0
],
[
0,
4.915900230407715,
0
],
[
0,
0,
4.132800102233887
]
] | {
"object": {
"SMILES": "CC12CC(C1)C2O",
"SMILES_relaxed": "C[C@]12C[C@H](C1)[C@H]2O",
"targets": [
1.4419000148773193,
64.37999725341797,
-6.751144886016846,
2.0326905250549316,
8.783835411071777,
686.9039916992188,
4.042197227478027,
-8426.60546875,
... |
[
[
-0.010300000198185444,
1.4495999813079834,
0.11389999836683273
],
[
-0.051899999380111694,
-0.03310000151395798,
-0.06689999997615814
],
[
0.6402000188827515,
-0.954200029373169,
-1.097000002861023
],
[
0.025200000032782555,
-1.8454999923706055,
-0.00389... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.8359999656677246,
0,
0
],
[
0,
4.8557000160217285,
0
],
[
0,
0,
3.9110002517700195
]
] | {
"object": {
"SMILES": "CC12CC(O1)C2O",
"SMILES_relaxed": "C[C@@]12C[C@@H](O1)[C@H]2O",
"targets": [
1.7143000364303589,
57.209999084472656,
-6.762029647827148,
2.293919801712036,
9.055949211120605,
639.2955932617188,
3.387899160385132,
-9404.0478515625,
... |
[
[
-0.1534000039100647,
1.5807000398635864,
-0.013899999670684338
],
[
0.024800000712275505,
0.06970000267028809,
0.014600000344216824
],
[
1.1904000043869019,
-0.6452999711036682,
-0.7397000193595886
],
[
2.1596999168395996,
-0.15680000185966492,
0.3729000... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.009500026702881,
0,
0
],
[
0,
4.715000152587891,
0
],
[
0,
0,
4.951499938964844
]
] | {
"object": {
"SMILES": "CC1C2CC1(C)C2",
"SMILES_relaxed": "C[C@H]1[C@H]2C[C@]1(C)C2",
"targets": [
0.22930000722408295,
71.95999908447266,
-7.703543663024902,
2.595966100692749,
10.29951000213623,
734.380615234375,
4.684820652008057,
-7448.96240234375,
... |
[
[
-0.163100004196167,
1.628000020980835,
-0.05389999970793724
],
[
0.01510000042617321,
0.12049999833106995,
0.02459999918937683
],
[
1.1799999475479126,
-0.6471999883651733,
-0.65829998254776
],
[
2.1805999279022217,
-0.12200000137090683,
0.39329999685287... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.979099988937378,
0,
0
],
[
0,
3.974100112915039,
0
],
[
0,
0,
4.808300018310547
]
] | {
"object": {
"SMILES": "CC1C2CC1(C)O2",
"SMILES_relaxed": "C[C@H]1[C@H]2C[C@]1(C)O2",
"targets": [
1.9157999753952026,
64.45999908447266,
-6.2450127601623535,
2.4326980113983154,
8.67771053314209,
701.7910766601562,
4.013271331787109,
-8426.283203125,
... |
[
[
-0.14800000190734863,
1.5741000175476074,
0.027899999171495438
],
[
0.028999999165534973,
0.06400000303983688,
0.04270000010728836
],
[
1.1858999729156494,
-0.6567999720573425,
-0.7300000190734863
],
[
2.1816999912261963,
-0.16040000319480896,
0.35780000... | [
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.026500225067139,
0,
0
],
[
0,
4.720999717712402,
0
],
[
0,
0,
4.745299816131592
]
] | {
"object": {
"SMILES": "CC1C2CC1(O)C2",
"SMILES_relaxed": "C[C@H]1[C@H]2C[C@]1(O)C2",
"targets": [
1.1690000295639038,
64.44999694824219,
-6.987883567810059,
2.2122855186462402,
9.200169563293457,
687.8276977539062,
4.045571327209473,
-8426.6005859375,
... |
[
[
-0.0731000006198883,
1.5625,
-0.08749999850988388
],
[
0.1143999993801117,
0.05939999967813492,
-0.00419999985024333
],
[
1.3324999809265137,
-0.5769000053405762,
-0.7192000150680542
],
[
2.1419999599456787,
-0.1371999979019165,
0.513700008392334
],
... | [
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.014900207519531,
0,
0
],
[
0,
4.636500358581543,
0
],
[
0,
0,
4.321900367736816
]
] | {
"object": {
"SMILES": "CC1N2CC1(C)C2",
"SMILES_relaxed": "C[C@H]1N2CC1(C)C2",
"targets": [
1.901900053024292,
68.19000244140625,
-6.046370029449463,
2.356505870819092,
8.405596733093262,
714.8328857421875,
4.366502285003662,
-7885.03564453125,
-7884.... |
[
[
-0.07880000025033951,
1.55239999294281,
-0.05480000004172325
],
[
0.10989999771118164,
0.049800001084804535,
-0.00039999998989515007
],
[
1.3503999710083008,
-0.5777999758720398,
-0.6927000284194946
],
[
2.1458001136779785,
-0.1453000009059906,
0.5487999... | [
6,
6,
7,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.027900218963623,
0,
0
],
[
0,
4.637599945068359,
0
],
[
0,
0,
4.081399917602539
]
] | {
"object": {
"SMILES": "CC1N2CC1(O)C2",
"SMILES_relaxed": "C[C@H]1N2CC1(O)C2",
"targets": [
1.555299997329712,
61.08000183105469,
-6.547059535980225,
1.929287314414978,
8.476346969604492,
667.9240112304688,
3.7298645973205566,
-8862.7392578125,
-8862.... |
[
[
-0.1347000002861023,
1.436900019645691,
-0.09109999984502792
],
[
-0.03009999915957451,
0.03759999945759773,
0.002199999988079071
],
[
-0.04809999838471413,
-0.6660000085830688,
1.3961000442504883
],
[
-1.519700050354004,
-0.1891999989748001,
1.559399962... | [
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.354100227355957,
0,
0
],
[
0,
4.439199924468994,
0
],
[
0,
0,
3.3629000186920166
]
] | {
"object": {
"SMILES": "OC1C2CC1(O)C2",
"SMILES_relaxed": "O[C@H]1[C@H]2C[C@]1(O)C2",
"targets": [
1.9263999462127686,
57.0099983215332,
-6.936182498931885,
1.978267788887024,
8.911728858947754,
637.2811889648438,
3.4082531929016113,
-9404.2587890625,
... |
[
[
0.020800000056624413,
1.534600019454956,
0.043699998408555984
],
[
-0.03830000013113022,
0.03790000081062317,
0.06239999830722809
],
[
-1.309399962425232,
-0.8305000066757202,
-0.0357000008225441
],
[
-0.6330999732017517,
-1.7740000486373901,
1.003299951... | [
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.531899929046631,
0,
0
],
[
0,
4.657599925994873,
0
],
[
0,
0,
2.8724000453948975
]
] | {
"object": {
"SMILES": "CC12CC(=O)C1N2",
"SMILES_relaxed": "C[C@]12CC(=O)[C@H]1N2",
"targets": [
2.592099905014038,
58.630001068115234,
-6.555222511291504,
-0.5360643267631531,
6.019158840179443,
692.7493286132812,
3.085118055343628,
-8831.65234375,
-... |
[
[
0.05270000174641609,
1.5362000465393066,
0.019099999219179153
],
[
-0.07509999722242355,
0.051899999380111694,
0.11649999767541885
],
[
-1.343500018119812,
-0.8174999952316284,
-0.006099999882280827
],
[
-0.6546000242233276,
-1.7910000085830688,
0.998899... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.610799789428711,
0,
0
],
[
0,
4.766900062561035,
0
],
[
0,
0,
2.792799949645996
]
] | {
"object": {
"SMILES": "CC12CC(=O)C1O2",
"SMILES_relaxed": "C[C@]12CC(=O)[C@H]1O2",
"targets": [
3.2316999435424805,
54.63999938964844,
-6.617809295654297,
-0.7319862842559814,
5.888543605804443,
680.556884765625,
2.724975347518921,
-9372.5244140625,
... |
[
[
0.06430000066757202,
1.4747999906539917,
-0.03220000118017197
],
[
0.0333000011742115,
-0.010700000450015068,
0.07720000296831131
],
[
-0.8978999853134155,
-0.8892999887466431,
0.8323000073432922
],
[
0.6176000237464905,
-1.0121999979019165,
1.0552999973... | [
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6410000324249268,
0,
0
],
[
0,
4.599999904632568,
0
],
[
0,
0,
3.399099826812744
]
] | {
"object": {
"SMILES": "CC12CC1C(=N)O2",
"SMILES_relaxed": "C[C@]12C[C@H]1[C]([NH])O2",
"targets": [
3.0638999938964844,
59.56999969482422,
-7.004210948944092,
0.606813907623291,
7.611024856567383,
677.5115966796875,
3.0838119983673096,
-8831.59765625,
... |
[
[
0.024700000882148743,
1.5369999408721924,
0.04830000177025795
],
[
0.024900000542402267,
0.037300001829862595,
0.0031999999191612005
],
[
-0.8741999864578247,
-0.8309000134468079,
0.8059999942779541
],
[
0.6308000087738037,
-0.9589999914169312,
1.0419000... | [
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.5029001235961914,
0,
0
],
[
0,
4.526200294494629,
0
],
[
0,
0,
3.874199867248535
]
] | {
"object": {
"SMILES": "CC12CC(=O)C1C2",
"SMILES_relaxed": "C[C@@]12CC(=O)[C@@H]1C2",
"targets": [
3.5071001052856445,
62.130001068115234,
-6.47086763381958,
-0.13605692982673645,
6.334810733795166,
711.9686279296875,
3.3936407566070557,
-8395.169921875,
... |
[
[
0.01899999938905239,
1.5461000204086304,
0.04430000111460686
],
[
0.05400000140070915,
0.049300000071525574,
0.029500000178813934
],
[
-0.8648999929428101,
-0.8715000152587891,
0.7702999711036682
],
[
0.6481000185012817,
-0.9388999938964844,
1.0242999792... | [
6,
6,
6,
6,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.3608999252319336,
0,
0
],
[
0,
4.574899673461914,
0
],
[
0,
0,
3.934000015258789
]
] | {
"object": {
"SMILES": "CC12CC1C(=O)N2",
"SMILES_relaxed": "C[C@]12C[C@H]1C(=O)N2",
"targets": [
3.9567999839782715,
58.220001220703125,
-6.615087985992432,
0.3238154947757721,
6.936182498931885,
684.8096923828125,
3.0954856872558594,
-8832.16796875,
... |
[
[
0.057999998331069946,
1.4867000579833984,
-0.025699999183416367
],
[
0.0215000007301569,
0.0013000000035390258,
0.08229999989271164
],
[
-0.9063000082969666,
-0.8806999921798706,
0.8314999938011169
],
[
0.6137999892234802,
-0.9901999831199646,
1.06099998... | [
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.418099880218506,
0,
0
],
[
0,
4.425300121307373,
0
],
[
0,
0,
3.074399948120117
]
] | {
"object": {
"SMILES": "CC12CC1C(=O)O2",
"SMILES_relaxed": "C[C@]12C[C@H]1C(=O)O2",
"targets": [
4.440499782562256,
54.22999954223633,
-7.4205451011657715,
0.1061244010925293,
7.526669502258301,
658.0128173828125,
2.7568397521972656,
-9373.2060546875,
... |
[
[
0.011300000362098217,
1.5469000339508057,
0.049400001764297485
],
[
-0.039900001138448715,
0.051899999380111694,
-0.030700000002980232
],
[
-0.8603000044822693,
-0.8015000224113464,
0.8374999761581421
],
[
0.6270999908447266,
-0.8321999907493591,
1.04659... | [
6,
6,
6,
7,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.2207999229431152,
0,
0
],
[
0,
4.607600212097168,
0
],
[
0,
0,
3.549099922180176
]
] | {
"object": {
"SMILES": "CC12CC(=O)N1C2",
"SMILES_relaxed": "C[C@@]12CC(=O)N1C2",
"targets": [
4.120100021362305,
57.81999969482422,
-6.688558578491211,
-0.22585450112819672,
6.462704181671143,
677.1083984375,
3.0741517543792725,
-8831.853515625,
-8831... |
[
[
0.06719999760389328,
1.4005000591278076,
0.15289999544620514
],
[
0.02419999986886978,
0.03150000050663948,
0.05810000002384186
],
[
-0.24469999969005585,
-0.7545999884605408,
-1.1611000299453735
],
[
-1.1998000144958496,
-0.9650999903678894,
0.029300000... | [
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.9774999618530273,
0,
0
],
[
0,
4.456699848175049,
0
],
[
0,
0,
4.05709981918335
]
] | {
"object": {
"SMILES": "O=C1CC2(O)CC12",
"SMILES_relaxed": "O=C1C[C@@]2(O)C[C@@H]12",
"targets": [
4.026599884033203,
55.150001525878906,
-6.48447322845459,
-0.22857563197612762,
6.255897521972656,
667.7781982421875,
2.741438150405884,
-9372.58984375,
... |
[
[
0.04309999942779541,
1.5338000059127808,
0.012000000104308128
],
[
-0.051899999380111694,
0.03959999978542328,
0.07509999722242355
],
[
-1.3458000421524048,
-0.7906000018119812,
0.011699999682605267
],
[
-0.6830999851226807,
-1.8158999681472778,
0.999599... | [
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.479400157928467,
0,
0
],
[
0,
5.576900005340576,
0
],
[
0,
0,
2.9628000259399414
]
] | {
"object": {
"SMILES": "CC12CC(O)C1N2",
"SMILES_relaxed": "C[C@]12C[C@@H](O)[C@H]1N2",
"targets": [
2.6596999168395996,
60.72999954223633,
-6.677673816680908,
1.8966336250305176,
8.574308395385742,
728.2412109375,
3.7267351150512695,
-8863.7373046875,
... |
[
[
0.0925000011920929,
1.5016000270843506,
-0.05400000140070915
],
[
-0.11879999935626984,
0.035599999129772186,
0.13510000705718994
],
[
-1.430400013923645,
-0.761900007724762,
0.12250000238418579
],
[
-0.7275999784469604,
-1.833799958229065,
1.04630005359... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.5939998626708984,
0,
0
],
[
0,
5.210400104522705,
0
],
[
0,
0,
3.1135997772216797
]
] | {
"object": {
"SMILES": "CC12CC(O)C1O2",
"SMILES_relaxed": "C[C@]12C[C@@H](O)[C@H]1O2",
"targets": [
2.2367000579833984,
56.77000045776367,
-6.718491554260254,
2.206843376159668,
8.925334930419922,
707.5833129882812,
3.3819127082824707,
-9404.7919921875,
... |
[
[
0.005400000140070915,
1.544600009918213,
0.06650000065565109
],
[
0.04089999943971634,
0.045499999076128006,
-0.0020000000949949026
],
[
-0.8698999881744385,
-0.8478999733924866,
0.7900000214576721
],
[
0.6179999709129333,
-0.972599983215332,
0.996100008... | [
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7520999908447266,
0,
0
],
[
0,
5.508700370788574,
0
],
[
0,
0,
3.8326001167297363
]
] | {
"object": {
"SMILES": "CC12CC(O)C1C2",
"SMILES_relaxed": "C[C@@]12C[C@H](O)[C@@H]1C2",
"targets": [
1.4534000158309937,
64.36000061035156,
-6.661347389221191,
2.122488021850586,
8.783835411071777,
752.6671142578125,
4.032020092010498,
-8427.1376953125,
... |
[
[
-0.13179999589920044,
1.5742000341415405,
0.05999999865889549
],
[
0.0697999969124794,
0.06340000033378601,
0.03739999979734421
],
[
1.1492999792099,
-0.5527999997138977,
-0.9205999970436096
],
[
1.7922999858856201,
-1.270900011062622,
0.2786999940872192... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.147500038146973,
0,
0
],
[
0,
5.470800399780273,
0
],
[
0,
0,
3.7962000370025635
]
] | {
"object": {
"SMILES": "CC1CC2(C)CC12",
"SMILES_relaxed": "C[C@H]1C[C@@]2(C)C[C@@H]12",
"targets": [
0.30489999055862427,
71.48999786376953,
-6.574271202087402,
2.5007262229919434,
9.077718734741211,
806.626708984375,
4.670616626739502,
-7449.54931640625,
... |
[
[
-0.02810000069439411,
1.5844999551773071,
0.08820000290870667
],
[
0.025100000202655792,
0.06499999761581421,
0.02370000071823597
],
[
1.0461000204086304,
-0.6098999977111816,
-0.9685999751091003
],
[
1.6937999725341797,
-1.3138999938964844,
0.2377000004... | [
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3566999435424805,
0,
0
],
[
0,
5.41349983215332,
0
],
[
0,
0,
3.8034000396728516
]
] | {
"object": {
"SMILES": "CC1CC2(C)OC12",
"SMILES_relaxed": "C[C@H]1C[C@@]2(C)O[C@@H]12",
"targets": [
1.8176000118255615,
64.30000305175781,
-6.620530128479004,
2.5170531272888184,
9.134861946105957,
762.781005859375,
4.010196685791016,
-8427.1904296875,
... |
[
[
-0.09950000047683716,
1.5688999891281128,
0.06920000165700912
],
[
0.06729999929666519,
0.05480000004172325,
0.027300000190734863
],
[
1.1363999843597412,
-0.565500020980835,
-0.944599986076355
],
[
1.7788000106811523,
-1.267699956893921,
0.2587999999523... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.065299987792969,
0,
0
],
[
0,
4.657400131225586,
0
],
[
0,
0,
3.7822999954223633
]
] | {
"object": {
"SMILES": "CC1CC2(O)CC12",
"SMILES_relaxed": "C[C@H]1C[C@@]2(O)C[C@@H]12",
"targets": [
1.0967999696731567,
63.93000030517578,
-6.707606792449951,
2.258544921875,
8.966151237487793,
755.4915161132812,
4.026713848114014,
-8427.044921875,
-... |
[
[
-0.08320000022649765,
1.5252000093460083,
-0.013700000010430813
],
[
0.11760000139474869,
0.026499999687075615,
0.07810000330209732
],
[
1.1763999462127686,
-0.47620001435279846,
-0.7937999963760376
],
[
1.756600022315979,
-1.204800009727478,
0.300999999... | [
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.021200180053711,
0,
0
],
[
0,
5.27400016784668,
0
],
[
0,
0,
3.2051000595092773
]
] | {
"object": {
"SMILES": "CC1OC2(C)CC12",
"SMILES_relaxed": "C[C@H]1O[C@@]2(C)C[C@@H]12",
"targets": [
1.5148999691009521,
64.44000244140625,
-6.1769843101501465,
2.492563009262085,
8.669547080993652,
748.2429809570312,
4.010767936706543,
-8427.0546875,
... |
[
[
-0.17180000245571136,
1.4825999736785889,
0.032600000500679016
],
[
0.0868000015616417,
0.05510000139474869,
0.03709999844431877
],
[
1.1518000364303589,
-0.48069998621940613,
-0.862500011920929
],
[
1.8105000257492065,
-1.1532000303268433,
0.34860000014... | [
6,
7,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.134400367736816,
0,
0
],
[
0,
4.565500259399414,
0
],
[
0,
0,
3.8573999404907227
]
] | {
"object": {
"SMILES": "CN1CC2(O)CC12",
"SMILES_relaxed": "CN1C[C@@]2(O)C[C@@H]12",
"targets": [
1.9799000024795532,
61.029998779296875,
-5.534795761108398,
2.125209331512451,
7.662726402282715,
720.1262817382812,
3.7032792568206787,
-8863.23046875,
-... |
[
[
-0.12330000102519989,
1.4452999830245972,
-0.04839999973773956
],
[
-0.02800000086426735,
0.03790000081062317,
0.015699999406933784
],
[
0.2515000104904175,
-0.6227999925613403,
1.4163999557495117
],
[
-1.1186000108718872,
-1.301900029182434,
1.313899993... | [
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.28439998626709,
0,
0
],
[
0,
4.445799827575684,
0
],
[
0,
0,
3.5108001232147217
]
] | {
"object": {
"SMILES": "OC1CC2(O)CC12",
"SMILES_relaxed": "O[C@H]1C[C@@]2(O)C[C@@H]12",
"targets": [
1.5197999477386475,
56.84000015258789,
-6.691279888153076,
1.9945944547653198,
8.68859577178955,
701.3333129882812,
3.3883891105651855,
-9404.6201171875,
... |
[
[
-0.013399999588727951,
1.5503000020980835,
0.026399999856948853
],
[
0.027000000700354576,
0.039500001817941666,
0.027400000020861626
],
[
0.9743000268936157,
-0.7953000068664551,
-0.9128000140190125
],
[
0.614799976348877,
-1.9275000095367432,
0.1076000... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.285799980163574,
0,
0
],
[
0,
4.90939998626709,
0
],
[
0,
0,
4.048099994659424
]
] | {
"object": {
"SMILES": "CC12C=CC(C1)C2",
"SMILES_relaxed": "C[C@]12C=C[C@H](C1)C2",
"targets": [
0.17659999430179596,
68.19000244140625,
-6.019158840179443,
0.4898049235343933,
6.506242275238037,
643.786376953125,
4.075721263885498,
-7416.59423828125,
... |
[
[
0.03480000048875809,
1.5384999513626099,
0.06780000030994415
],
[
0.009700000286102295,
0.039400000125169754,
-0.025299999862909317
],
[
0.6516000032424927,
-0.7998999953269958,
-1.1819000244140625
],
[
0.646399974822998,
-1.8028000593185425,
0.006800000... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.951000213623047,
0,
0
],
[
0,
4.92140007019043,
0
],
[
0,
0,
3.127500057220459
]
] | {
"object": {
"SMILES": "CC12C=CC(C1)O2",
"SMILES_relaxed": "C[C@@]12C=C[C@@H](C1)O2",
"targets": [
1.6937999725341797,
60.400001525878906,
-6.299435615539551,
0.08979757130146027,
6.389233112335205,
602.1920776367188,
3.4119811058044434,
-8394.0166015625,
... |
[
[
-0.08250000327825546,
1.4246000051498413,
-0.008299999870359898
],
[
-0.01600000075995922,
0.03539999946951866,
0.012799999676644802
],
[
0.32269999384880066,
-0.8090999722480774,
1.29830002784729
],
[
-0.3698999881744385,
-1.920300006866455,
0.435900002... | [
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.5035998821258545,
0,
0
],
[
0,
4.668700218200684,
0
],
[
0,
0,
3.9774999618530273
]
] | {
"object": {
"SMILES": "OC12C=CC(C1)C2",
"SMILES_relaxed": "O[C@]12C=C[C@H](C1)C2",
"targets": [
1.2762000560760498,
60.65999984741211,
-6.1905903816223145,
0.3238154947757721,
6.514405727386475,
597.6453247070312,
3.4337501525878906,
-8394.1767578125,
... |
[
[
-0.021700000390410423,
1.5231000185012817,
0.023600000888109207
],
[
0.025499999523162842,
0.012600000016391277,
0.02810000069439411
],
[
0.9817000031471252,
-0.7997000217437744,
-0.902899980545044
],
[
0.713699996471405,
-1.9315999746322632,
0.127900004... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.040800094604492,
0,
0
],
[
0,
4.74459981918335,
0
],
[
0,
0,
4.042600154876709
]
] | {
"object": {
"SMILES": "CC12CCC(C1)C2",
"SMILES_relaxed": "C[C@]12CC[C@H](C1)C2",
"targets": [
0.07609999924898148,
70.6500015258789,
-7.790619850158691,
2.3510637283325195,
10.138961791992188,
690.2391967773438,
4.7404680252075195,
-7450.1015625,
-74... |
[
[
-0.0843999981880188,
1.5119999647140503,
0.010900000110268593
],
[
0.08330000191926956,
0.019200000911951065,
0.03530000150203705
],
[
1.0276999473571777,
-0.7907000184059143,
-0.8978000283241272
],
[
0.6794999837875366,
-1.9148000478744507,
0.1263999938... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.4347000122070312,
0,
0
],
[
0,
4.845999717712402,
0
],
[
0,
0,
4.040500164031982
]
] | {
"object": {
"SMILES": "CC12CC(CO1)C2",
"SMILES_relaxed": "C[C@]12C[C@H](CO1)C2",
"targets": [
1.4706000089645386,
63.75,
-6.3456950187683105,
2.478957176208496,
8.824651718139648,
641.935302734375,
4.079286098480225,
-8427.5234375,
-8427.359375,
... |
[
[
-0.03240000084042549,
1.524999976158142,
0.024000000208616257
],
[
0.033799998462200165,
0.016899999231100082,
0.027699999511241913
],
[
0.9625999927520752,
-0.8151000142097473,
-0.9233999848365784
],
[
0.6164000034332275,
-1.9198999404907227,
0.10209999... | [
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.007699966430664,
0,
0
],
[
0,
4.8460001945495605,
0
],
[
0,
0,
4.052999973297119
]
] | {
"object": {
"SMILES": "CC12COC(C1)C2",
"SMILES_relaxed": "C[C@]12CO[C@H](C1)C2",
"targets": [
1.7581000328063965,
63.41999816894531,
-6.389233112335205,
2.2966408729553223,
8.68859577178955,
648.2453002929688,
4.081381320953369,
-8427.4267578125,
-84... |
[
[
-0.08399999886751175,
1.506600022315979,
-0.002400000113993883
],
[
0.03519999980926514,
0.009399999864399433,
-0.016300000250339508
],
[
0.7328000068664551,
-0.8011000156402588,
-1.1396000385284424
],
[
-0.303600013256073,
-1.8220000267028809,
-0.630400... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.0053999423980713,
0,
0
],
[
0,
4.785399913787842,
0
],
[
0,
0,
4.248100280761719
]
] | {
"object": {
"SMILES": "CC12CCC(C1)O2",
"SMILES_relaxed": "C[C@]12CC[C@H](C1)O2",
"targets": [
1.583799958229065,
63.25,
-6.528011322021484,
2.4354190826416016,
8.960708618164062,
647.482421875,
4.077108860015869,
-8427.6455078125,
-8427.478515625,
... |
[
[
-0.07429999858140945,
1.3966000080108643,
0.004000000189989805
],
[
-0.014000000432133675,
0.00430000014603138,
0.02280000038444996
],
[
0.30869999527931213,
-0.8266000151634216,
1.3087999820709229
],
[
-0.44119998812675476,
-1.9320000410079956,
0.513199... | [
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.977099895477295,
0,
0
],
[
0,
4.53909969329834,
0
],
[
0,
0,
4.231900215148926
]
] | {
"object": {
"SMILES": "OC12CCC(C1)C2",
"SMILES_relaxed": "O[C@]12CC[C@H](C1)C2",
"targets": [
1.3358999490737915,
63.150001525878906,
-6.830057621002197,
2.092555522918701,
8.922613143920898,
643.410400390625,
4.100728511810303,
-8427.693359375,
-842... |
[
[
-0.06970000267028809,
1.3980000019073486,
-0.01850000023841858
],
[
-0.017100000753998756,
0.01140000019222498,
0.024900000542402267
],
[
0.33719998598098755,
-0.835099995136261,
1.2989000082015991
],
[
-0.3684000074863434,
-1.9148000478744507,
0.4458999... | [
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9513001441955566,
0,
0
],
[
0,
4.623100280761719,
0
],
[
0,
0,
4.23199987411499
]
] | {
"object": {
"SMILES": "OC12COC(C1)C2",
"SMILES_relaxed": "O[C@]12CO[C@H](C1)C2",
"targets": [
1.3144999742507935,
56.04999923706055,
-6.552501678466797,
1.6653368473052979,
8.217838287353516,
602.1286010742188,
3.4401450157165527,
-9404.95703125,
-94... |
[
[
0.021700000390410423,
1.5492000579833984,
0.010599999688565731
],
[
-0.01899999938905239,
0.048700001090765,
0.05950000137090683
],
[
1.149999976158142,
-0.8203999996185303,
-0.33070001006126404
],
[
0.590499997138977,
-0.9467999935150146,
1.064000010490... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.308700084686279,
0,
0
],
[
0,
4.830900192260742,
0
],
[
0,
0,
4.214300155639648
]
] | {
"object": {
"SMILES": "CC12CCC1(C)C2",
"SMILES_relaxed": "C[C@@]12CC[C@]1(C)C2",
"targets": [
0.31540000438690186,
71.87999725341797,
-6.397397041320801,
2.4190921783447266,
8.819210052490234,
747.39111328125,
4.662616729736328,
-7449.65673828125,
-7... |
[
[
0.003599999938160181,
1.5712000131607056,
-0.029100000858306885
],
[
0.0003000000142492354,
0.07270000129938126,
0.037300001829862595
],
[
1.1708999872207642,
-0.8087000250816345,
-0.3725999891757965
],
[
0.6015999913215637,
-0.9246000051498413,
1.012099... | [
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.229399681091309,
0,
0
],
[
0,
3.800300121307373,
0
],
[
0,
0,
4.199999809265137
]
] | {
"object": {
"SMILES": "CC12COC1(C)C2",
"SMILES_relaxed": "C[C@]12CO[C@@]1(C)C2",
"targets": [
1.7771999835968018,
64.56999969482422,
-6.095350742340088,
2.3864386081695557,
8.481788635253906,
706.6212158203125,
4.005842685699463,
-8427.0205078125,
-8... |
[
[
0.026799999177455902,
1.5418000221252441,
0.06459999829530716
],
[
-0.018400000408291817,
0.042100001126527786,
0.07729999721050262
],
[
1.1632000207901,
-0.8216000199317932,
-0.3255000114440918
],
[
0.5791000127792358,
-0.964900016784668,
1.054200053215... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.292399883270264,
0,
0
],
[
0,
4.829699993133545,
0
],
[
0,
0,
3.3389999866485596
]
] | {
"object": {
"SMILES": "CC12CCC1(O)C2",
"SMILES_relaxed": "C[C@]12CC[C@@]1(O)C2",
"targets": [
1.0364999771118164,
64.5999984741211,
-6.495357990264893,
2.2503814697265625,
8.745738983154297,
701.3286743164062,
4.020291805267334,
-8427.17578125,
-8426... |
[
[
-0.052799999713897705,
1.5047999620437622,
0.03750000149011612
],
[
0.03790000081062317,
0.017000000923871994,
0.09109999984502792
],
[
1.2115999460220337,
-0.8389000296592712,
-0.3296000063419342
],
[
0.612500011920929,
-0.9926999807357788,
1.0546000003... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.5027999877929688,
0,
0
],
[
0,
4.682700157165527,
0
],
[
0,
0,
3.354099988937378
]
] | {
"object": {
"SMILES": "CC12CC1(O)CO2",
"SMILES_relaxed": "C[C@@]12C[C@]1(O)CO2",
"targets": [
2.0250000953674316,
57.4900016784668,
-6.152494430541992,
1.9837099313735962,
8.13348388671875,
662.109375,
3.363708257675171,
-9404.486328125,
-9404.297851... |
[
[
-0.06289999932050705,
1.5442999601364136,
0.059300001710653305
],
[
0.1386999934911728,
0.06159999966621399,
0.01080000028014183
],
[
0.6521999835968018,
-0.7630000114440918,
-1.1790000200271606
],
[
1.2710000276565552,
-1.780500054359436,
-0.15989999473... | [
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.542799949645996,
0,
0
],
[
0,
4.876399993896484,
0
],
[
0,
0,
4.81089973449707
]
] | {
"object": {
"SMILES": "CC12CCC1(C)N2",
"SMILES_relaxed": "C[C@@]12CC[C@]1(C)N2",
"targets": [
1.8269000053405762,
68.51000213623047,
-5.817794322967529,
2.106161117553711,
7.923955917358398,
727.613525390625,
4.350039482116699,
-7886.185546875,
-7885... |
[
[
-0.10199999809265137,
1.529099941253662,
0.06350000202655792
],
[
0.17319999635219574,
0.061900001019239426,
0.0027000000700354576
],
[
0.6610999703407288,
-0.7710000276565552,
-1.1966999769210815
],
[
1.2789000272750854,
-1.791599988937378,
-0.179900005... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.3701999187469482,
0,
0
],
[
0,
4.907199859619141,
0
],
[
0,
0,
4.780900001525879
]
] | {
"object": {
"SMILES": "CC12CCC1(C)O2",
"SMILES_relaxed": "C[C@@]12CC[C@]1(C)O2",
"targets": [
1.8351999521255493,
64.62999725341797,
-6.449098587036133,
2.593245029449463,
9.045064926147461,
712.6812744140625,
3.9965362548828125,
-8427.3759765625,
-8... |
[
[
-0.11919999867677689,
1.423699975013733,
-0.002400000113993883
],
[
-0.04740000143647194,
0.04430000111460686,
-0.07400000095367432
],
[
-0.30239999294281006,
-0.840399980545044,
1.139799952507019
],
[
-1.180899977684021,
-0.9799000024795532,
-0.07819999... | [
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.533599853515625,
0,
0
],
[
0,
4.564199924468994,
0
],
[
0,
0,
4.052199840545654
]
] | {
"object": {
"SMILES": "OC12CCC1(O)C2",
"SMILES_relaxed": "O[C@@]12CC[C@]1(O)C2",
"targets": [
2.0515999794006348,
57.36000061035156,
-6.030043125152588,
1.9809889793395996,
8.011032104492188,
661.7559814453125,
3.37121844291687,
-9404.603515625,
-940... |
[
[
0.04500000178813934,
1.1038999557495117,
0.546500027179718
],
[
-0.026900000870227814,
-0.030799999833106995,
0.02419999986886978
],
[
-1.149899959564209,
-1.0013999938964844,
-0.2680000066757202
],
[
-0.0203000009059906,
-1.8730000257492065,
-0.88179999... | [
7,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1
] | [
[
2.9086999893188477,
0,
0
],
[
0,
6.629000186920166,
0
],
[
0,
0,
2.6363000869750977
]
] | {
"object": {
"SMILES": "C#CC1CC(=N)O1",
"SMILES_relaxed": "C#C[C@H]1C[C]([NH])O1",
"targets": [
2.4326999187469482,
58.38999938964844,
-7.3389105796813965,
0.18231627345085144,
7.52122688293457,
762.1666259765625,
2.432317018508911,
-8798.42578125,
-8... |
[
[
0.039900001138448715,
1.1057000160217285,
0.5300999879837036
],
[
-0.03240000084042549,
-0.02969999983906746,
0.017799999564886093
],
[
-1.1509000062942505,
-1.0123000144958496,
-0.2612000107765198
],
[
-0.014499999582767487,
-1.871399998664856,
-0.875
... | [
7,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1
] | [
[
2.902600049972534,
0,
0
],
[
0,
5.63599967956543,
0
],
[
0,
0,
2.5838000774383545
]
] | {
"object": {
"SMILES": "N#CC1CC(=N)O1",
"SMILES_relaxed": "N#C[C@H]1C[C]([NH])O1",
"targets": [
2.7802000045776367,
53.209999084472656,
-7.967494010925293,
-0.4353821873664856,
7.532111644744873,
736.5781860351562,
2.148202896118164,
-9236.603515625,
... |
[
[
-0.00019999999494757503,
0.02419999986886978,
-0.15770000219345093
],
[
-0.01360000018030405,
1.202299952507019,
0.042399998754262924
],
[
-1.1339999437332153,
2.2279999256134033,
0.27390000224113464
],
[
-0.03200000151991844,
3.2462000846862793,
0.74169... | [
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.7891998291015625,
0,
0
],
[
0,
6.602399826049805,
0
],
[
0,
0,
2.6233999729156494
]
] | {
"object": {
"SMILES": "C#CC1CC(=O)C1",
"SMILES_relaxed": "C#CC1CC(=O)C1",
"targets": [
2.149399995803833,
60.68000030517578,
-6.726654529571533,
-0.7156594395637512,
6.010994911193848,
818.9650268554688,
2.715451240539551,
-8361.8232421875,
-8361.638... |
[
[
-0.00139999995008111,
0.05220000073313713,
-0.22630000114440918
],
[
-0.014100000262260437,
1.2202999591827393,
0.01549999974668026
],
[
-1.1368000507354736,
2.2390999794006348,
0.27950000762939453
],
[
-0.03189999982714653,
3.2453999519348145,
0.7595999... | [
8,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1
] | [
[
3.76669979095459,
0,
0
],
[
0,
5.569900035858154,
0
],
[
0,
0,
2.5336999893188477
]
] | {
"object": {
"SMILES": "N#CC1CC(=O)C1",
"SMILES_relaxed": "N#CC1CC(=O)C1",
"targets": [
2.210700035095215,
55.560001373291016,
-7.281766891479492,
-1.1918586492538452,
6.089908123016357,
791.5045776367188,
2.4380040168762207,
-8800.109375,
-8799.93554... |
[
[
0.028599999845027924,
-0.05480000004172325,
0.05920000001788139
],
[
-0.031700000166893005,
1.1426000595092773,
0.03739999979734421
],
[
-1.1581000089645386,
2.2044999599456787,
0.05620000138878822
],
[
-0.00419999985024333,
3.263700008392334,
-0.0318999... | [
8,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1
] | [
[
3.7427000999450684,
0,
0
],
[
0,
5.457399845123291,
0
],
[
0,
0,
4.045400142669678
]
] | {
"object": {
"SMILES": "C#CC1CC(=O)N1",
"SMILES_relaxed": "C#C[C@H]1CC(=O)N1",
"targets": [
3.3427999019622803,
57.290000915527344,
-6.919855117797852,
0.5360643267631531,
7.45591926574707,
768.6876831054688,
2.4311466217041016,
-8799.0771484375,
-879... |
[
[
0.1225999966263771,
0.1981000006198883,
-0.5616000294685364
],
[
-0.03689999878406525,
1.2552000284194946,
-0.04749999940395355
],
[
-1.1979000568389893,
2.18530011177063,
0.3012999892234802
],
[
-0.08399999886751175,
3.078700065612793,
0.901300013065338... | [
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1
] | [
[
2.839400053024292,
0,
0
],
[
0,
6.233699798583984,
0
],
[
0,
0,
2.592599868774414
]
] | {
"object": {
"SMILES": "C#CC1CC(=O)O1",
"SMILES_relaxed": "C#C[C@H]1CC(=O)O1",
"targets": [
3.890700101852417,
53.220001220703125,
-7.575649738311768,
0.01632683165371418,
7.591977119445801,
741.774169921875,
2.1056714057922363,
-9340.052734375,
-9339... |
[
[
0.12200000137090683,
0.19670000672340393,
-0.5450000166893005
],
[
-0.04050000011920929,
1.2556999921798706,
-0.04430000111460686
],
[
-1.1978000402450562,
2.198199987411499,
0.2903999984264374
],
[
-0.0771000012755394,
3.0787999629974365,
0.892499983310... | [
8,
6,
6,
6,
8,
6,
7,
1,
1,
1
] | [
[
2.8450000286102295,
0,
0
],
[
0,
5.223400115966797,
0
],
[
0,
0,
2.5587000846862793
]
] | {
"object": {
"SMILES": "N#CC1CC(=O)O1",
"SMILES_relaxed": "N#C[C@H]1CC(=O)O1",
"targets": [
3.620500087738037,
48.209999084472656,
-8.29403018951416,
-0.6149773597717285,
7.681774139404297,
716.9356079101562,
1.821611762046814,
-9778.2041015625,
-9778... |
[
[
0.09040000289678574,
1.1095999479293823,
0.48840001225471497
],
[
-0.002400000113993883,
-0.03449999913573265,
-0.005799999926239252
],
[
-1.1365000009536743,
-1.0231000185012817,
-0.19460000097751617
],
[
-0.024000000208616257,
-1.8875999450683594,
-0.8... | [
7,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1
] | [
[
3.115600109100342,
0,
0
],
[
0,
5.474299907684326,
0
],
[
0,
0,
2.6598000526428223
]
] | {
"object": {
"SMILES": "N=C1CC(C=O)O1",
"SMILES_relaxed": "[NH][C]1C[C@H](C=O)O1",
"targets": [
3.3778998851776123,
52.7400016784668,
-7.227344036102295,
-1.178252935409546,
6.046370029449463,
716.6083984375,
2.4287521839141846,
-9810.0322265625,
-980... |
[
[
0.48809999227523804,
-0.26409998536109924,
-0.23170000314712524
],
[
0.20389999449253082,
0.8852999806404114,
-0.021299999207258224
],
[
1.180899977684021,
2.0248000621795654,
0.05909999832510948
],
[
0.8414000272750854,
3.2651000022888184,
-0.8371999859... | [
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.0514001846313477,
0,
0
],
[
0,
5.579200267791748,
0
],
[
0,
0,
3.7923998832702637
]
] | {
"object": {
"SMILES": "O=CC1CC(=O)C1",
"SMILES_relaxed": "O=CC1CC(=O)C1",
"targets": [
0.46880000829696655,
56.47999954223633,
-7.085844993591309,
-0.9360716938972473,
6.149773120880127,
847.30859375,
2.714852809906006,
-9373.4931640625,
-9373.309570... |
[
[
-0.06469999998807907,
-0.014399999752640724,
0.23729999363422394
],
[
-0.02370000071823597,
1.1612000465393066,
-0.016200000420212746
],
[
1.246000051498413,
1.9799000024795532,
-0.023499999195337296
],
[
1.4456000328063965,
2.901599884033203,
1.22809994... | [
8,
6,
6,
6,
6,
8,
7,
1,
1,
1,
1,
1
] | [
[
4.361199855804443,
0,
0
],
[
0,
3.9528000354766846,
0
],
[
0,
0,
3.4355998039245605
]
] | {
"object": {
"SMILES": "O=CC1CC(=O)N1",
"SMILES_relaxed": "O=C[C@H]1CC(=O)N1",
"targets": [
3.8041000366210938,
51.869998931884766,
-7.061354637145996,
-1.172810673713684,
5.888543605804443,
717.5531005859375,
2.433595895767212,
-9810.7607421875,
-981... |
[
[
-0.3935000002384186,
0.16050000488758087,
0.043699998408555984
],
[
-0.05130000039935112,
1.26419997215271,
-0.2793000042438507
],
[
1.2861000299453735,
1.881700038909912,
0.06390000134706497
],
[
1.3115999698638916,
2.702399969100952,
1.3801000118255615... | [
8,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1
] | [
[
3.6693999767303467,
0,
0
],
[
0,
3.5441999435424805,
0
],
[
0,
0,
3.6194000244140625
]
] | {
"object": {
"SMILES": "O=CC1CC(=O)O1",
"SMILES_relaxed": "O=C[C@H]1CC(=O)O1",
"targets": [
4.867599964141846,
47.880001068115234,
-7.526669502258301,
-1.3687326908111572,
6.1579365730285645,
693.6514282226562,
2.102106809616089,
-10351.6455078125,
-1... |
[
[
0.01889999955892563,
-0.018300000578165054,
0.23759999871253967
],
[
0.04360000044107437,
1.1933000087738037,
0.21819999814033508
],
[
1.1776000261306763,
1.9285000562667847,
0.10750000178813934
],
[
2.5213000774383545,
1.454699993133545,
-0.249200001358... | [
8,
6,
7,
6,
6,
8,
6,
1,
1,
1,
1,
1
] | [
[
4.67140007019043,
0,
0
],
[
0,
4.059900283813477,
0
],
[
0,
0,
1.7063000202178955
]
] | {
"object": {
"SMILES": "O=CN1CC(=O)C1",
"SMILES_relaxed": "O=CN1CC(=O)C1",
"targets": [
2.2007999420166016,
53.310001373291016,
-7.09945011138916,
-1.3115887641906738,
5.7878618240356445,
787.1284790039062,
2.426847457885742,
-9810.544921875,
-9810.36... |
[
[
-0.20659999549388885,
1.5080000162124634,
-0.02239999920129776
],
[
0.00009999999747378752,
-0.0038999998942017555,
0.005799999926239252
],
[
1.1714999675750732,
-0.508400022983551,
-0.8870000243186951
],
[
2.075500011444092,
-0.5999000072479248,
0.38659... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.229599952697754,
0,
0
],
[
0,
5.612099647521973,
0
],
[
0,
0,
3.813199996948242
]
] | {
"object": {
"SMILES": "C#CC1CC(C)C1",
"SMILES_relaxed": "C#C[C@H]1C[C@H](C)C1",
"targets": [
0.8830999732017517,
70.76000213623047,
-6.8844804763793945,
1.414992094039917,
8.296751022338867,
911.2808227539062,
4.0163187980651855,
-7416.3134765625,
-7... |
[
[
-0.23980000615119934,
1.478700041770935,
-0.02889999933540821
],
[
0.031199999153614044,
-0.022299999371170998,
0.012799999676644802
],
[
1.2210999727249146,
-0.48539999127388,
-0.8794999718666077
],
[
2.1247000694274902,
-0.5317000150680542,
0.394699990... | [
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.688700199127197,
0,
0
],
[
0,
4.631800174713135,
0
],
[
0,
0,
3.8050999641418457
]
] | {
"object": {
"SMILES": "CC1CC(C#N)C1",
"SMILES_relaxed": "C[C@H]1C[C@H](C#N)C1",
"targets": [
4.32480001449585,
65.31999969482422,
-8.247770309448242,
0.8353895545005798,
9.083160400390625,
884.2991943359375,
3.741565704345703,
-7854.65625,
-7854.4624... |
[
[
-0.29019999504089355,
1.4707000255584717,
0.050599999725818634
],
[
0.043800000101327896,
-0.015300000086426735,
-0.008899999782443047
],
[
0.8495000004768372,
-0.46129998564720154,
-1.2603000402450562
],
[
2.094399929046631,
-0.48910000920295715,
-0.324... | [
6,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.751299858093262,
0,
0
],
[
0,
4.667600154876709,
0
],
[
0,
0,
3.6745998859405518
]
] | {
"object": {
"SMILES": "CC1CC(C#N)N1",
"SMILES_relaxed": "C[C@H]1C[C@H](C#N)N1",
"targets": [
4.962900161743164,
61.779998779296875,
-6.778356075286865,
0.492526113986969,
7.2708821296691895,
857.3533935546875,
3.4303762912750244,
-8291.0849609375,
-8... |
[
[
-0.501800000667572,
1.3451999425888062,
0.12919999659061432
],
[
0.22110000252723694,
0.02019999921321869,
0.009399999864399433
],
[
0.9398000240325928,
-0.31029999256134033,
-1.3167999982833862
],
[
2.218400001525879,
-0.4092999994754791,
-0.44139999151... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.184399604797363,
0,
0
],
[
0,
5.9477996826171875,
0
],
[
0,
0,
3.210599899291992
]
] | {
"object": {
"SMILES": "C#CC1CC(C)O1",
"SMILES_relaxed": "C#C[C@H]1C[C@H](C)O1",
"targets": [
1.7828999757766724,
63.47999954223633,
-6.8627119064331055,
0.7074960470199585,
7.570207595825195,
851.771728515625,
3.362238645553589,
-8393.83203125,
-8393... |
[
[
-0.48489999771118164,
1.3688000440597534,
0.11490000039339066
],
[
0.22190000116825104,
0.0364999994635582,
0.007699999958276749
],
[
0.9391000270843506,
-0.320499986410141,
-1.3147000074386597
],
[
2.204400062561035,
-0.44290000200271606,
-0.42789998650... | [
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.558899879455566,
0,
0
],
[
0,
5.055099964141846,
0
],
[
0,
0,
3.1895999908447266
]
] | {
"object": {
"SMILES": "CC1CC(C#N)O1",
"SMILES_relaxed": "C[C@H]1C[C@H](C#N)O1",
"targets": [
4.443699836730957,
58.189998626708984,
-7.567486763000488,
0.10340327024459839,
7.670889377593994,
823.6715698242188,
3.0826146602630615,
-8832.0986328125,
-... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.