position listlengths 3 29 | node_class listlengths 3 29 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0.029600000008940697,
1.513800024986267,
-0.164000004529953
],
[
-0.13740000128746033,
0.003100000089034438,
-0.15850000083446503
],
[
0.9016000032424927,
-0.5554999709129333,
-0.9484999775886536
],
[
0.8075000047683716,
-1.9371999502182007,
-1.169399976... | [
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1956000328063965,
0,
0
],
[
0,
5.849699974060059,
0
],
[
0,
0,
4.048600196838379
]
] | {
"object": {
"SMILES": "CCOC1(C)CC1",
"SMILES_relaxed": "CCOC1(C)CC1",
"targets": [
1.0091999769210815,
68.19999694824219,
-6.631414413452148,
2.4517457485198975,
9.080439567565918,
930.0795288085938,
4.617064476013184,
-8460.1552734375,
-8459.9287109... |
[
[
-0.09239999949932098,
1.3752000331878662,
-0.10130000114440918
],
[
-0.195700004696846,
-0.02410000003874302,
-0.186599999666214
],
[
0.7912999987602234,
-0.5989999771118164,
-1.020799994468689
],
[
0.6539999842643738,
-2.102299928665161,
-0.988799989223... | [
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.8375000953674316,
0,
0
],
[
0,
5.674200057983398,
0
],
[
0,
0,
4.1514997482299805
]
] | {
"object": {
"SMILES": "COCC1(C)CC1",
"SMILES_relaxed": "COCC1(C)CC1",
"targets": [
0.9300000071525574,
68.52999877929688,
-6.82733678817749,
2.304804563522339,
9.134861946105957,
942.731689453125,
4.629364490509033,
-8460.0009765625,
-8459.7734375,
... |
[
[
-0.05460000038146973,
1.4112000465393066,
0.8773999810218811
],
[
-0.04839999973773956,
0.039400000125169754,
1.194100022315979
],
[
0.8629000186920166,
-0.7084000110626221,
0.41940000653266907
],
[
0.771399974822998,
-2.177500009536743,
0.79240000247955... | [
6,
8,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.891700029373169,
0,
0
],
[
0,
6.013999938964844,
0
],
[
0,
0,
4.0391998291015625
]
] | {
"object": {
"SMILES": "COCC1(C)CN1",
"SMILES_relaxed": "COC[C@@]1(C)CN1",
"targets": [
2.483099937438965,
64.79000091552734,
-6.386512279510498,
2.2122855186462402,
8.598798751831055,
901.8656005859375,
4.33022928237915,
-8896.5712890625,
-8896.34765... |
[
[
0.13089999556541443,
1.3858000040054321,
0.05490000173449516
],
[
0.1589999943971634,
-0.02070000022649765,
0.07289999723434448
],
[
0.5425000190734863,
-0.5781000256538391,
-1.1638000011444092
],
[
0.5465999841690063,
-2.085900068283081,
-1.045500040054... | [
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6303000450134277,
0,
0
],
[
0,
5.673299789428711,
0
],
[
0,
0,
3.7119998931884766
]
] | {
"object": {
"SMILES": "COCC1(C)CO1",
"SMILES_relaxed": "COC[C@@]1(C)CO1",
"targets": [
2.4026999473571777,
61.349998474121094,
-6.998768329620361,
2.2449393272399902,
9.243707656860352,
903.0089111328125,
3.973433494567871,
-9437.5498046875,
-9437.32... |
[
[
-0.08209999650716782,
1.3331999778747559,
0.020800000056624413
],
[
-0.181099995970726,
-0.05889999866485596,
-0.1665000021457672
],
[
0.761900007724762,
-0.5690000057220459,
-1.094499945640564
],
[
0.6608999967575073,
-2.0706000328063965,
-1.04340004920... | [
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.7137999534606934,
0,
0
],
[
0,
5.717100143432617,
0
],
[
0,
0,
3.874300003051758
]
] | {
"object": {
"SMILES": "COCC1(O)CC1",
"SMILES_relaxed": "COCC1(O)CC1",
"targets": [
1.9112000465393066,
61.470001220703125,
-6.634135723114014,
2.176910877227783,
8.811046600341797,
897.6015014648438,
3.992291212081909,
-9437.59375,
-9437.376953125,
... |
[
[
0.017400000244379044,
1.4711999893188477,
0.2061000019311905
],
[
-0.006399999838322401,
0.052799999713897705,
0.27720001339912415
],
[
-1.3478000164031982,
-0.5320000052452087,
-0.17820000648498535
],
[
-1.3982000350952148,
-2.0394999980926514,
-0.08550... | [
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.424600124359131,
0,
0
],
[
0,
5.404699802398682,
0
],
[
0,
0,
3.3291001319885254
]
] | {
"object": {
"SMILES": "OCCC1(O)CC1",
"SMILES_relaxed": "OCCC1(O)CC1",
"targets": [
1.9397000074386597,
60.18000030517578,
-6.446377277374268,
1.7823457717895508,
8.226001739501953,
931.4725952148438,
3.978522300720215,
-9437.6884765625,
-9437.4589843... |
[
[
-0.06790000200271606,
1.5577000379562378,
-0.043800000101327896
],
[
-0.014399999752640724,
0.03790000081062317,
0.00009999999747378752
],
[
1.3387000560760498,
-0.650600016117096,
-0.2078000009059906
],
[
0.7075999975204468,
-0.6376000046730042,
1.15499... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.199899673461914,
0,
0
],
[
0,
3.660099983215332,
0
],
[
0,
0,
3.7452001571655273
]
] | {
"object": {
"SMILES": "C#CC1(C)CC1O",
"SMILES_relaxed": "C#C[C@]1(C)C[C@H]1O",
"targets": [
1.705899953842163,
63.88999938964844,
-6.528011322021484,
1.3687326908111572,
7.8967437744140625,
774.6688842773438,
3.330836772918701,
-8393.8359375,
-8393.6... |
[
[
-0.09880000352859497,
1.5450999736785889,
-0.03830000013113022
],
[
-0.010200000368058681,
0.02810000069439411,
0.01489999983459711
],
[
1.340000033378601,
-0.6539000272750854,
-0.22110000252723694
],
[
0.7409999966621399,
-0.642799973487854,
1.155200004... | [
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.280699729919434,
0,
0
],
[
0,
3.5680999755859375,
0
],
[
0,
0,
3.4893999099731445
]
] | {
"object": {
"SMILES": "CC1(C#N)CC1O",
"SMILES_relaxed": "C[C@@]1(C#N)C[C@H]1O",
"targets": [
4.599899768829346,
58.54999923706055,
-7.608303070068359,
0.8489952087402344,
8.457298278808594,
748.8023071289062,
3.0551040172576904,
-8832.162109375,
-883... |
[
[
-0.08110000193119049,
1.5269999504089355,
-0.06400000303983688
],
[
0.03610000014305115,
0.02160000056028366,
0.019300000742077827
],
[
1.3392000198364258,
-0.689300000667572,
-0.21469999849796295
],
[
0.7269999980926514,
-0.6941999793052673,
1.183300018... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1338999271392822,
0,
0
],
[
0,
5.876100063323975,
0
],
[
0,
0,
4.164400100708008
]
] | {
"object": {
"SMILES": "C#CC1(C)CC1C",
"SMILES_relaxed": "C#C[C@@]1(C)C[C@@H]1C",
"targets": [
0.9132999777793884,
71.26000213623047,
-6.421886920928955,
1.5809814929962158,
8.00286865234375,
826.894775390625,
3.9755020141601562,
-7416.33935546875,
-7... |
[
[
-0.07500000298023224,
1.5292999744415283,
-0.06610000133514404
],
[
0.03370000049471855,
0.023099999874830246,
0.012600000016391277
],
[
1.3300000429153442,
-0.6972000002861023,
-0.21729999780654907
],
[
0.7239999771118164,
-0.6848000288009644,
1.1827000... | [
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1252999305725098,
0,
0
],
[
0,
4.920300006866455,
0
],
[
0,
0,
4.168999671936035
]
] | {
"object": {
"SMILES": "CC1CC1(C)C#N",
"SMILES_relaxed": "C[C@H]1C[C@]1(C)C#N",
"targets": [
4.334000110626221,
65.7300033569336,
-7.567486763000488,
1.0558017492294312,
8.626008987426758,
801.1248168945312,
3.700394630432129,
-7854.6865234375,
-7854.... |
[
[
0.051600001752376556,
1.5152000188827515,
-0.009999999776482582
],
[
0.055799998342990875,
0.00559999980032444,
0.029600000008940697
],
[
1.3033000230789185,
-0.7858999967575073,
-0.24210000038146973
],
[
0.7656000256538391,
-0.7376999855041504,
1.176200... | [
6,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.2028000354766846,
0,
0
],
[
0,
4.795300006866455,
0
],
[
0,
0,
3.764400005340576
]
] | {
"object": {
"SMILES": "CC1CC1(N)C#N",
"SMILES_relaxed": "C[C@H]1C[C@]1(N)C#N",
"targets": [
5.200399875640869,
62.02000045776367,
-6.8164520263671875,
0.829947292804718,
7.646399021148682,
775.4730834960938,
3.393096446990967,
-8291.1513671875,
-8290... |
[
[
-0.036400001496076584,
1.5362000465393066,
0.04500000178813934
],
[
0.03150000050663948,
0.026100000366568565,
0.026599999517202377
],
[
1.3351999521255493,
-0.6930999755859375,
-0.2206999957561493
],
[
0.6970999836921692,
-0.7246999740600586,
1.16279995... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1465001106262207,
0,
0
],
[
0,
5.862800121307373,
0
],
[
0,
0,
3.5353002548217773
]
] | {
"object": {
"SMILES": "C#CC1(O)CC1C",
"SMILES_relaxed": "C#C[C@@]1(O)C[C@@H]1C",
"targets": [
1.072100043296814,
64.37000274658203,
-6.500800132751465,
0.9877732992172241,
7.4912943840026855,
783.48876953125,
3.3310818672180176,
-8393.8525390625,
-83... |
[
[
-0.03840000182390213,
1.5332000255584717,
0.04190000146627426
],
[
0.03440000116825104,
0.023499999195337296,
0.019899999722838402
],
[
1.3351000547409058,
-0.6962000131607056,
-0.22789999842643738
],
[
0.7091000080108643,
-0.7161999940872192,
1.15950000... | [
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1496999263763428,
0,
0
],
[
0,
4.912600040435791,
0
],
[
0,
0,
3.4839000701904297
]
] | {
"object": {
"SMILES": "CC1CC1(O)C#N",
"SMILES_relaxed": "C[C@H]1C[C@]1(O)C#N",
"targets": [
3.743499994277954,
58.970001220703125,
-7.570207595825195,
0.4326610565185547,
8.005589485168457,
758.3223876953125,
3.05426025390625,
-8832.140625,
-8831.939... |
[
[
-0.06520000100135803,
1.5285999774932861,
-0.0949999988079071
],
[
0.004000000189989805,
0.028999999165534973,
0.062300000339746475
],
[
1.3027000427246094,
-0.6218000054359436,
-0.1476999968290329
],
[
0.6876000165939331,
-0.6704999804496765,
1.20580005... | [
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1345999240875244,
0,
0
],
[
0,
5.917200088500977,
0
],
[
0,
0,
4.263599872589111
]
] | {
"object": {
"SMILES": "C#CC1(C)NC1C",
"SMILES_relaxed": "C#C[C@@]1(C)N[C@@H]1C",
"targets": [
1.0467000007629395,
67.98999786376953,
-6.416444778442383,
1.0748498439788818,
7.4912943840026855,
808.0286254882812,
3.6655642986297607,
-7852.92529296875,
... |
[
[
-0.06449999660253525,
1.5276999473571777,
-0.09539999812841415
],
[
0.004000000189989805,
0.02800000086426735,
0.05290000140666962
],
[
1.3013999462127686,
-0.6233999729156494,
-0.1509999930858612
],
[
0.6933000087738037,
-0.6633999943733215,
1.200099945... | [
6,
6,
7,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.131200075149536,
0,
0
],
[
0,
4.938699722290039,
0
],
[
0,
0,
4.269100189208984
]
] | {
"object": {
"SMILES": "CC1NC1(C)C#N",
"SMILES_relaxed": "C[C@H]1N[C@]1(C)C#N",
"targets": [
3.168800115585327,
62.619998931884766,
-7.284487724304199,
0.492526113986969,
7.777014255523682,
782.50048828125,
3.386892318725586,
-8291.2177734375,
-8291.0... |
[
[
-0.04749999940395355,
1.5419000387191772,
-0.10360000282526016
],
[
-0.0203000009059906,
0.047600001096725464,
0.08739999681711197
],
[
1.2170000076293945,
-0.6341999769210815,
-0.120899997651577
],
[
0.6531000137329102,
-0.6586999893188477,
1.2074999809... | [
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.2438998222351074,
0,
0
],
[
0,
5.962399959564209,
0
],
[
0,
0,
4.324100017547607
]
] | {
"object": {
"SMILES": "C#CC1(C)OC1C",
"SMILES_relaxed": "C#C[C@@]1(C)O[C@@H]1C",
"targets": [
1.830199956893921,
63.97999954223633,
-7.020537376403809,
0.7864090204238892,
7.804225444793701,
795.1727294921875,
3.311924934387207,
-8393.9345703125,
-83... |
[
[
-0.04129999876022339,
1.5391000509262085,
-0.11219999939203262
],
[
-0.029100000858306885,
0.0471000000834465,
0.08749999850988388
],
[
1.2036000490188599,
-0.6507999897003174,
-0.10949999839067459
],
[
0.6510000228881836,
-0.6449999809265137,
1.21239995... | [
6,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.2266998291015625,
0,
0
],
[
0,
4.952600002288818,
0
],
[
0,
0,
4.3516998291015625
]
] | {
"object": {
"SMILES": "CC1OC1(C)C#N",
"SMILES_relaxed": "C[C@H]1O[C@]1(C)C#N",
"targets": [
4.22760009765625,
58.709999084472656,
-8.021917343139648,
0.19047971069812775,
8.209674835205078,
770.2322998046875,
3.0305047035217285,
-8832.19140625,
-8831... |
[
[
-0.20399999618530273,
1.4490000009536743,
-0.06650000065565109
],
[
0.04170000180602074,
0.019099999219179153,
0.03880000114440918
],
[
1.3865000009536743,
-0.4733000099658966,
-0.18970000743865967
],
[
0.7910000085830688,
-0.5206000208854675,
1.19110000... | [
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.2301998138427734,
0,
0
],
[
0,
5.827199935913086,
0
],
[
0,
0,
4.08650016784668
]
] | {
"object": {
"SMILES": "C#CC1(C)CN1C",
"SMILES_relaxed": "C#C[C@@]1(C)CN1C",
"targets": [
1.5587999820709229,
68.06999969482422,
-6.247734069824219,
1.2490025758743286,
7.496736526489258,
790.4312744140625,
3.647958278656006,
-7852.51953125,
-7852.302... |
[
[
-0.20749999582767487,
1.4474999904632568,
-0.06710000336170197
],
[
0.04340000078082085,
0.01720000058412552,
0.04089999943971634
],
[
1.3833999633789062,
-0.48190000653266907,
-0.19089999794960022
],
[
0.7929999828338623,
-0.5081999897956848,
1.19200003... | [
6,
7,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.2339000701904297,
0,
0
],
[
0,
4.8582000732421875,
0
],
[
0,
0,
4.086199760437012
]
] | {
"object": {
"SMILES": "CN1CC1(C)C#N",
"SMILES_relaxed": "CN1C[C@]1(C)C#N",
"targets": [
4.852700233459473,
62.56999969482422,
-6.88720178604126,
0.6911692023277283,
7.575649738311768,
765.3034057617188,
3.3694498538970947,
-8290.8291015625,
-8290.620... |
[
[
-0.21770000457763672,
1.3869999647140503,
0.007699999958276749
],
[
-0.048900000751018524,
-0.04740000143647194,
-0.010099999606609344
],
[
-0.49970000982284546,
-0.7802000045776367,
1.254699945449829
],
[
-1.382599949836731,
-0.8109999895095825,
0.04560... | [
7,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
4.470799922943115,
0,
0
],
[
0,
3.5710999965667725,
0
],
[
0,
0,
3.479400157928467
]
] | {
"object": {
"SMILES": "N#CC1(N)CC1O",
"SMILES_relaxed": "N#C[C@]1(N)C[C@H]1O",
"targets": [
3.132699966430664,
55.369998931884766,
-6.993326187133789,
0.4462667405605316,
7.439593315124512,
723.9166870117188,
2.7775750160217285,
-9268.8212890625,
-92... |
[
[
-0.1340000033378601,
1.450700044631958,
0.025100000202655792
],
[
-0.042500000447034836,
0.017400000244379044,
-0.006899999920278788
],
[
-0.43549999594688416,
-0.7348999977111816,
1.2297999858856201
],
[
-1.3752000331878662,
-0.7405999898910522,
0.01960... | [
7,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9598000049591064,
0,
0
],
[
0,
4.8065996170043945,
0
],
[
0,
0,
3.4112000465393066
]
] | {
"object": {
"SMILES": "N#CC1(N)CC1N",
"SMILES_relaxed": "N#C[C@@]1(N)C[C@@H]1N",
"targets": [
5.470099925994873,
58.7400016784668,
-6.492636680603027,
0.8653221130371094,
7.360680103302002,
745.44970703125,
3.116166353225708,
-8727.80078125,
-8727.60... |
[
[
0.1168999969959259,
1.419700026512146,
0.03629999980330467
],
[
0.03539999946951866,
-0.007000000216066837,
0.08460000157356262
],
[
-0.5339000225067139,
-0.6977999806404114,
1.2822999954223633
],
[
-1.3186999559402466,
-0.7310000061988831,
-0.0274999998... | [
7,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
4.023099899291992,
0,
0
],
[
0,
4.789999961853027,
0
],
[
0,
0,
3.4063000679016113
]
] | {
"object": {
"SMILES": "N#CC1(O)CC1N",
"SMILES_relaxed": "N#C[C@@]1(O)C[C@@H]1N",
"targets": [
3.3203999996185303,
56.150001525878906,
-6.585155487060547,
0.3183732032775879,
6.903528213500977,
732.5347900390625,
2.761683464050293,
-9268.69140625,
-92... |
[
[
0.058400001376867294,
1.3654999732971191,
-0.03350000083446503
],
[
0.06509999930858612,
-0.01850000023841858,
0.030300000682473183
],
[
-0.42899999022483826,
-0.741100013256073,
1.257099986076355
],
[
-1.2694000005722046,
-0.7439000010490417,
-0.0211999... | [
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.9433999061584473,
0,
0
],
[
0,
5.512199878692627,
0
],
[
0,
0,
4.008399963378906
]
] | {
"object": {
"SMILES": "C#CC1(O)CC1O",
"SMILES_relaxed": "C#C[C@@]1(O)C[C@@H]1O",
"targets": [
2.303800106048584,
56.83000183105469,
-6.590597629547119,
0.6285830140113831,
7.219180583953857,
731.6978149414062,
2.69232177734375,
-9371.3349609375,
-937... |
[
[
0.05909999832510948,
1.3664000034332275,
-0.019899999722838402
],
[
0.0689999982714653,
-0.013799999840557575,
0.04019999876618385
],
[
-0.3995000123977661,
-0.7491000294685364,
1.266700029373169
],
[
-1.2734999656677246,
-0.7325000166893005,
0.013700000... | [
8,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1
] | [
[
3.9165000915527344,
0,
0
],
[
0,
4.5665998458862305,
0
],
[
0,
0,
3.4479000568389893
]
] | {
"object": {
"SMILES": "N#CC1(O)CC1O",
"SMILES_relaxed": "N#C[C@@]1(O)C[C@@H]1O",
"targets": [
3.5752999782562256,
51.68000030517578,
-7.333467960357666,
0.035374801605939865,
7.368843078613281,
707.2661743164062,
2.412996768951416,
-9809.5849609375,
... |
[
[
-0.125,
1.5643999576568604,
0.021700000390410423
],
[
-0.04800000041723251,
0.05490000173449516,
0.05950000137090683
],
[
1.284600019454956,
-0.6460999846458435,
-0.23980000615119934
],
[
0.7524999976158142,
-0.6419000029563904,
1.1542999744415283
],
... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.448500156402588,
0,
0
],
[
0,
3.7941999435424805,
0
],
[
0,
0,
3.3680999279022217
]
] | {
"object": {
"SMILES": "CC1(C=O)CC1O",
"SMILES_relaxed": "C[C@@]1(C=O)C[C@H]1O",
"targets": [
3.9351999759674072,
58.709999084472656,
-6.7674713134765625,
-0.4843626618385315,
6.283109188079834,
772.5010986328125,
3.3380208015441895,
-9405.6123046875,
... |
[
[
-0.15649999678134918,
1.3681999444961548,
-0.13689999282360077
],
[
0.1339000016450882,
-0.10480000078678131,
0.03759999945759773
],
[
1.506500005722046,
-0.6678000092506409,
-0.10580000281333923
],
[
0.8561000227928162,
-0.6557999849319458,
1.2774000167... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.368000030517578,
0,
0
],
[
0,
4.844799995422363,
0
],
[
0,
0,
4.2860002517700195
]
] | {
"object": {
"SMILES": "CC1CC1(C)C=O",
"SMILES_relaxed": "C[C@H]1C[C@]1(C)C=O",
"targets": [
2.7741000652313232,
65.58000183105469,
-6.715770244598389,
-0.5306220054626465,
6.182426929473877,
798.3756103515625,
3.977978229522705,
-8428.1416015625,
-84... |
[
[
-0.048700001090765,
1.4005999565124512,
-0.08089999854564667
],
[
0.1565999984741211,
-0.09239999949932098,
0.021199999377131462
],
[
1.5073000192642212,
-0.7049000263214111,
-0.17560000717639923
],
[
0.911899983882904,
-0.6733999848365784,
1.22000002861... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.3024001121520996,
0,
0
],
[
0,
4.76800012588501,
0
],
[
0,
0,
3.9980998039245605
]
] | {
"object": {
"SMILES": "CC1CC1(O)C=O",
"SMILES_relaxed": "C[C@H]1C[C@]1(O)C=O",
"targets": [
2.5443999767303467,
58.63999938964844,
-6.715770244598389,
-0.699332594871521,
6.016437530517578,
755.3922119140625,
3.334836959838867,
-9405.6884765625,
-940... |
[
[
-0.09969999641180038,
1.3982000350952148,
-0.16359999775886536
],
[
0.09679999947547913,
-0.0778999999165535,
0.07670000195503235
],
[
1.4436999559402466,
-0.6215000152587891,
-0.03700000047683716
],
[
0.8059999942779541,
-0.6394000053405762,
1.291599988... | [
6,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.2846999168395996,
0,
0
],
[
0,
4.877799987792969,
0
],
[
0,
0,
4.433300018310547
]
] | {
"object": {
"SMILES": "CC1NC1(C)C=O",
"SMILES_relaxed": "C[C@H]1N[C@]1(C)C=O",
"targets": [
2.2595999240875244,
62.470001220703125,
-6.957951068878174,
-0.8925334811210632,
6.065417766571045,
779.3233032226562,
3.677401065826416,
-8864.7421875,
-8864... |
[
[
-0.013100000098347664,
1.3768999576568604,
-0.27079999446868896
],
[
0.34360000491142273,
-0.07559999823570251,
-0.08659999817609787
],
[
1.7095999717712402,
-0.41760000586509705,
0.11060000211000443
],
[
0.7980999946594238,
-0.666100025177002,
1.2012000... | [
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.919600009918213,
0,
0
],
[
0,
4.72599983215332,
0
],
[
0,
0,
4.405799865722656
]
] | {
"object": {
"SMILES": "CC1OC1(C)C=O",
"SMILES_relaxed": "C[C@H]1O[C@]1(C)C=O",
"targets": [
2.666599988937378,
58.72999954223633,
-6.90625,
-0.9251871705055237,
5.981062412261963,
791.4555053710938,
3.3160881996154785,
-9405.7236328125,
-9405.5078125... |
[
[
-0.21580000221729279,
1.4412000179290771,
-0.06459999829530716
],
[
0.02459999918937683,
0.011300000362098217,
0.0729999989271164
],
[
1.3538999557495117,
-0.4925999939441681,
-0.1768999993801117
],
[
0.8019000291824341,
-0.4839000105857849,
1.2272000312... | [
6,
7,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.198899984359741,
0,
0
],
[
0,
4.424599647521973,
0
],
[
0,
0,
4.064300060272217
]
] | {
"object": {
"SMILES": "CN1CC1(C)C=O",
"SMILES_relaxed": "CN1C[C@]1(C)C=O",
"targets": [
3.076200008392334,
62.43000030517578,
-6.473588943481445,
-0.5796024799346924,
5.893986225128174,
788.3768920898438,
3.656611680984497,
-8864.3642578125,
-8864.14... |
[
[
-0.193900004029274,
1.2345000505447388,
-0.20069999992847443
],
[
-0.1501999944448471,
-0.13940000534057617,
0.05260000005364418
],
[
-0.6952000260353088,
-0.6924999952316284,
1.329200029373169
],
[
-1.534000039100647,
-0.7885000109672546,
0.057700000703... | [
8,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.2740001678466797,
0,
0
],
[
0,
4.703500270843506,
0
],
[
0,
0,
3.2827000617980957
]
] | {
"object": {
"SMILES": "O=CC1(O)CC1O",
"SMILES_relaxed": "O=C[C@@]1(O)C[C@@H]1O",
"targets": [
3.219099998474121,
51.369998931884766,
-6.7674713134765625,
-0.7455919981002808,
6.019158840179443,
701.51611328125,
2.696104049682617,
-10383.1826171875,
-... |
[
[
-0.11969999969005585,
1.6196999549865723,
0.06849999725818634
],
[
-0.07289999723434448,
0.10480000078678131,
0.03539999946951866
],
[
-1.3330999612808228,
-0.5683000087738037,
-0.47690001130104065
],
[
-1.580299973487854,
-0.3377000093460083,
-1.8573000... | [
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.314299583435059,
0,
0
],
[
0,
3.6904001235961914,
0
],
[
0,
0,
4.310100078582764
]
] | {
"object": {
"SMILES": "CC1(CO)CC1O",
"SMILES_relaxed": "C[C@@]1(CO)C[C@H]1O",
"targets": [
1.129699945449829,
60.400001525878906,
-6.876317024230957,
1.8422107696533203,
8.721248626708984,
835.1956176757812,
3.98649525642395,
-9437.7392578125,
-9437.... |
[
[
-0.0478999987244606,
1.48989999294281,
-0.14249999821186066
],
[
0.053300000727176666,
-0.00860000029206276,
0.043800000101327896
],
[
1.3688000440597534,
-0.7383000254631042,
-0.09950000047683716
],
[
0.699400007724762,
-0.6539999842643738,
1.2546000480... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1612000465393066,
0,
0
],
[
0,
5.479100227355957,
0
],
[
0,
0,
4.241199970245361
]
] | {
"object": {
"SMILES": "CC1CC1(C)CO",
"SMILES_relaxed": "C[C@H]1C[C@]1(C)CO",
"targets": [
1.357200026512146,
67.94000244140625,
-7.042306423187256,
2.057180643081665,
9.096766471862793,
885.5736083984375,
4.628357410430908,
-8460.228515625,
-8459.995... |
[
[
-0.07259999960660934,
1.4962999820709229,
-0.013700000010430813
],
[
0.029400000348687172,
-0.01119999960064888,
0.03909999877214432
],
[
1.367900013923645,
-0.7037000060081482,
-0.15780000388622284
],
[
0.6998000144958496,
-0.7071999907493591,
1.1921000... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.2228000164031982,
0,
0
],
[
0,
4.647600173950195,
0
],
[
0,
0,
4.364999771118164
]
] | {
"object": {
"SMILES": "CC1CC1(O)CO",
"SMILES_relaxed": "C[C@H]1C[C@]1(O)CO",
"targets": [
0.885699987411499,
60.5099983215332,
-6.851827144622803,
1.6871058940887451,
8.536211013793945,
841.9375,
3.98799204826355,
-9437.865234375,
-9437.6376953125,
... |
[
[
-0.026799999177455902,
1.4434000253677368,
-0.2069000005722046
],
[
0.02019999921321869,
-0.03370000049471855,
0.10440000146627426
],
[
1.3245999813079834,
-0.7103000283241272,
0.000699999975040555
],
[
0.6579999923706055,
-0.6359000205993652,
1.31359994... | [
6,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.0577001571655273,
0,
0
],
[
0,
4.855000019073486,
0
],
[
0,
0,
4.418300151824951
]
] | {
"object": {
"SMILES": "CC1NC1(C)CO",
"SMILES_relaxed": "C[C@H]1N[C@]1(C)CO",
"targets": [
1.7476999759674072,
64.29000091552734,
-6.579712867736816,
1.7170385122299194,
8.29947280883789,
867.5916748046875,
4.317848205566406,
-8896.8388671875,
-8896.6... |
[
[
0.24459999799728394,
1.4104000329971313,
-0.30640000104904175
],
[
0.09650000184774399,
-0.03280000016093254,
0.10199999809265137
],
[
1.2907999753952026,
-0.8276000022888184,
0.1736000031232834
],
[
0.538100004196167,
-0.6011999845504761,
1.388399958610... | [
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.651900053024292,
0,
0
],
[
0,
4.903600215911865,
0
],
[
0,
0,
4.507299900054932
]
] | {
"object": {
"SMILES": "CC1OC1(C)CO",
"SMILES_relaxed": "C[C@H]1O[C@]1(C)CO",
"targets": [
2.0297999382019043,
60.439998626708984,
-6.963393688201904,
2.2667083740234375,
9.232823371887207,
838.663330078125,
3.979501962661743,
-9438.0166015625,
-9437.... |
[
[
0.22130000591278076,
1.523300051689148,
0.2337000072002411
],
[
-0.17839999496936798,
0.09070000052452087,
-0.14630000293254852
],
[
0.6191999912261963,
-0.48809999227523804,
-1.3078999519348145
],
[
0.40790000557899475,
0.22059999406337738,
-2.635600090... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.042699813842773,
0,
0
],
[
0,
6.1427998542785645,
0
],
[
0,
0,
4.535099983215332
]
] | {
"object": {
"SMILES": "CCC1(C)CC1C",
"SMILES_relaxed": "CC[C@@]1(C)C[C@H]1C",
"targets": [
0.12139999866485596,
74.81999969482422,
-6.944345474243164,
2.378274917602539,
9.322620391845703,
912.3928833007812,
5.2636613845825195,
-7482.7451171875,
-748... |
[
[
0.17880000174045563,
1.476099967956543,
0.2676999866962433
],
[
-0.23119999468326569,
0.06920000165700912,
-0.18410000205039978
],
[
0.6078000068664551,
-0.48159998655319214,
-1.3286000490188599
],
[
0.435699999332428,
0.2168000042438507,
-2.665100097656... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.09089994430542,
0,
0
],
[
0,
5.636300086975098,
0
],
[
0,
0,
4.558899879455566
]
] | {
"object": {
"SMILES": "CCC1(C)CC1O",
"SMILES_relaxed": "CC[C@@]1(C)C[C@H]1O",
"targets": [
1.2653000354766846,
67.56999969482422,
-6.80828857421875,
2.255823850631714,
9.064112663269043,
854.3306274414062,
4.623432159423828,
-8460.2705078125,
-8460.0... |
[
[
-0.22589999437332153,
1.445099949836731,
0.09929999709129333
],
[
0.25839999318122864,
-0.01140000019222498,
0.12250000238418579
],
[
0.7942000031471252,
-0.5267999768257141,
-1.2093000411987305
],
[
2.0058999061584473,
0.21230000257492065,
-1.7483999729... | [
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.809900283813477,
0,
0
],
[
0,
4.7316999435424805,
0
],
[
0,
0,
3.874000072479248
]
] | {
"object": {
"SMILES": "CCC1(C)CN1C",
"SMILES_relaxed": "CC[C@@]1(C)CN1C",
"targets": [
1.1668000221252441,
71.43000030517578,
-5.934803009033203,
2.2313337326049805,
8.166136741638184,
840.2420043945312,
4.946920871734619,
-7919.02978515625,
-7918.79... |
[
[
0.08330000191926956,
1.3991999626159668,
-0.4645000100135803
],
[
-0.05169999971985817,
0.1445000022649765,
0.4097000062465668
],
[
-1.4113999605178833,
-0.5231000185012817,
0.2786000072956085
],
[
-2.569700002670288,
0.2240000069141388,
0.91149997711181... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.601600170135498,
0,
0
],
[
0,
5.978499889373779,
0
],
[
0,
0,
3.5053999423980713
]
] | {
"object": {
"SMILES": "CCC1(C)OC1C",
"SMILES_relaxed": "CC[C@@]1(C)O[C@H]1C",
"targets": [
1.7244999408721924,
67.69000244140625,
-6.914412975311279,
2.4544670581817627,
9.368880271911621,
864.8125,
4.605608940124512,
-8460.4921875,
-8460.255859375,
... |
[
[
0.20589999854564667,
1.5735000371932983,
0.1657000035047531
],
[
-0.14509999752044678,
0.10010000318288803,
-0.07649999856948853
],
[
0.6068999767303467,
-0.5005999803543091,
-1.249500036239624
],
[
0.3330000042915344,
0.1274999976158142,
-2.482000112533... | [
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9500999450683594,
0,
0
],
[
0,
6.125800132751465,
0
],
[
0,
0,
3.5064001083374023
]
] | {
"object": {
"SMILES": "CCC1(O)CC1C",
"SMILES_relaxed": "CC[C@@]1(O)C[C@H]1C",
"targets": [
1.2684999704360962,
67.66999816894531,
-6.756587028503418,
2.0326905250549316,
8.791998863220215,
870.9935302734375,
4.617826461791992,
-8460.3486328125,
-8460... |
[
[
0.07010000199079514,
1.4780000448226929,
-0.25380000472068787
],
[
-0.011099999770522118,
0.02449999935925007,
0.22609999775886536
],
[
-1.4089000225067139,
-0.5532000064849854,
0.13109999895095825
],
[
-2.3640999794006348,
0.05429999902844429,
0.9649000... | [
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.043999671936035,
0,
0
],
[
0,
5.677499771118164,
0
],
[
0,
0,
3.297299861907959
]
] | {
"object": {
"SMILES": "CCC1(O)CC1O",
"SMILES_relaxed": "CC[C@@]1(O)C[C@H]1O",
"targets": [
2.0074000358581543,
60.5099983215332,
-6.631414413452148,
1.9673832654953003,
8.601518630981445,
814.1812744140625,
3.974903106689453,
-9437.84765625,
-9437.62... |
[
[
-0.3116999864578247,
1.368399977684021,
0.10999999940395355
],
[
-0.020800000056624413,
-0.05380000174045563,
0.22579999268054962
],
[
1.3077000379562378,
-0.5065000057220459,
-0.18410000205039978
],
[
0.9115999937057495,
-0.5498999953269958,
1.253200054... | [
6,
7,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.855800151824951,
0,
0
],
[
0,
4.594399929046631,
0
],
[
0,
0,
3.980299949645996
]
] | {
"object": {
"SMILES": "CN1CC1(C)CO",
"SMILES_relaxed": "CN1C[C@]1(C)CO",
"targets": [
1.957200050354004,
64.19999694824219,
-6.2450127601623535,
2.220449209213257,
8.462740898132324,
796.94091796875,
4.3195624351501465,
-8896.603515625,
-8896.3798828... |
[
[
0.19539999961853027,
1.2770999670028687,
0.2264000028371811
],
[
-0.21889999508857727,
0.005499999970197678,
-0.2298000007867813
],
[
0.5730999708175659,
-0.5418999791145325,
-1.2506999969482422
],
[
0.4068000018596649,
0.11739999800920486,
-2.6033000946... | [
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.662099838256836,
0,
0
],
[
0,
5.80679988861084,
0
],
[
0,
0,
4.444700241088867
]
] | {
"object": {
"SMILES": "COC1(C)CC1C",
"SMILES_relaxed": "CO[C@@]1(C)C[C@H]1C",
"targets": [
1.0118999481201172,
68.08999633789062,
-6.609645366668701,
2.4027652740478516,
9.012411117553711,
829.7376708984375,
4.607704162597656,
-8460.09765625,
-8459.8... |
[
[
0.15639999508857727,
1.1302000284194946,
-0.29989999532699585
],
[
-0.11410000175237656,
-0.11670000106096268,
0.31529998779296875
],
[
-1.4164999723434448,
-0.6134999990463257,
0.12710000574588776
],
[
-2.4839000701904297,
0.047600001096725464,
0.965399... | [
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.647600173950195,
0,
0
],
[
0,
4.707499980926514,
0
],
[
0,
0,
4.034700393676758
]
] | {
"object": {
"SMILES": "COC1(C)CC1O",
"SMILES_relaxed": "CO[C@@]1(C)C[C@H]1O",
"targets": [
2.5202999114990234,
60.529998779296875,
-6.370185375213623,
2.2313337326049805,
8.601518630981445,
772.04541015625,
3.97332501411438,
-9437.6025390625,
-9437.3... |
[
[
-0.09149999916553497,
1.3586000204086304,
-0.3086000084877014
],
[
0.013799999840557575,
-0.0038999998942017555,
0.11259999871253967
],
[
-1.38510000705719,
-0.5611000061035156,
0.06700000166893005
],
[
-2.2839999198913574,
0.15289999544620514,
0.8644999... | [
8,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6417999267578125,
0,
0
],
[
0,
5.421199798583984,
0
],
[
0,
0,
3.201900005340576
]
] | {
"object": {
"SMILES": "OCC1(O)CC1O",
"SMILES_relaxed": "OC[C@@]1(O)C[C@H]1O",
"targets": [
1.5296000242233276,
53.630001068115234,
-6.479031085968018,
1.7660189867019653,
8.245050430297852,
762.3897705078125,
3.3489596843719482,
-10415.3408203125,
-1... |
[
[
-0.24709999561309814,
1.4413000345230103,
0.06780000030994415
],
[
0.2962999939918518,
0.027400000020861626,
-0.03660000115633011
],
[
0.8457000255584717,
-0.5001000165939331,
0.909600019454956
],
[
0.1340000033378601,
-0.6995000243186951,
-1.34490001201... | [
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6803998947143555,
0,
0
],
[
0,
4.787199974060059,
0
],
[
0,
0,
4.442399978637695
]
] | {
"object": {
"SMILES": "CC(=O)C1(C)CC1",
"SMILES_relaxed": "CC(=O)C1(C)CC1",
"targets": [
2.706899881362915,
64.7300033569336,
-6.533453464508057,
-0.2231333702802658,
6.3103203773498535,
768.2572021484375,
3.9892709255218506,
-8428.3544921875,
-8428.... |
[
[
0.7803000211715698,
1.0893000364303589,
0.32350000739097595
],
[
-0.26350000500679016,
0.06319999694824219,
-0.06449999660253525
],
[
-1.2280999422073364,
-0.16050000488758087,
0.6392999887466431
],
[
-0.07450000196695328,
-0.6958000063896179,
-1.3572000... | [
6,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.837399959564209,
0,
0
],
[
0,
4.720699787139893,
0
],
[
0,
0,
4.607600212097168
]
] | {
"object": {
"SMILES": "CC(=O)C1(C)CN1",
"SMILES_relaxed": "CC(=O)[C@@]1(C)CN1",
"targets": [
2.633500099182129,
61.349998474121094,
-6.82733678817749,
-0.5904870629310608,
6.234128475189209,
743.6651000976562,
3.686544179916382,
-8864.908203125,
-886... |
[
[
0.18790000677108765,
1.1239999532699585,
0.7914000153541565
],
[
-0.10649999976158142,
0.14219999313354492,
-0.3237999975681305
],
[
0.5920000076293945,
0.042500000447034836,
-1.3076000213623047
],
[
-1.351199984550476,
-0.7142000198364258,
-0.1962999999... | [
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9709999561309814,
0,
0
],
[
0,
4.314199924468994,
0
],
[
0,
0,
3.9351000785827637
]
] | {
"object": {
"SMILES": "CC(=O)C1(C)CO1",
"SMILES_relaxed": "CC(=O)[C@@]1(C)CO1",
"targets": [
1.7933000326156616,
57.34000015258789,
-6.710327625274658,
-0.6394675374031067,
6.073581218719482,
726.1597900390625,
3.322047710418701,
-9405.8447265625,
-9... |
[
[
-0.028999999165534973,
1.4781999588012695,
0.13529999554157257
],
[
0.01899999938905239,
-0.029200000688433647,
-0.01119999960064888
],
[
1.062399983406067,
-0.6399999856948853,
-0.1145000010728836
],
[
-1.2994999885559082,
-0.7530999779701233,
-0.015399... | [
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7513999938964844,
0,
0
],
[
0,
4.331500053405762,
0
],
[
0,
0,
2.5630998611450195
]
] | {
"object": {
"SMILES": "CC(=O)C1(O)CC1",
"SMILES_relaxed": "CC(=O)C1(O)CC1",
"targets": [
2.3977999687194824,
57.900001525878906,
-6.479031085968018,
-0.35102689266204834,
6.12800407409668,
725.8809204101562,
3.3384830951690674,
-9405.9130859375,
-940... |
[
[
0.018799999728798866,
1.4665000438690186,
-0.10260000079870224
],
[
0.0868000015616417,
-0.04809999838471413,
-0.10639999806880951
],
[
1.4543999433517456,
-0.7117000222206116,
-0.16449999809265137
],
[
0.6729000210762024,
-0.7491999864578247,
1.10959994... | [
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.022700309753418,
0,
0
],
[
0,
3.9400999546051025,
0
],
[
0,
0,
3.8162999153137207
]
] | {
"object": {
"SMILES": "CC1(C(N)=O)CC1",
"SMILES_relaxed": "CC1(C(N)=O)CC1",
"targets": [
3.4827001094818115,
61.08000183105469,
-6.59604024887085,
0.946956217288971,
7.542996406555176,
734.9677734375,
3.704721212387085,
-8865.6904296875,
-8865.475585... |
[
[
-0.19359999895095825,
1.503000020980835,
-0.5428000092506409
],
[
-0.052299998700618744,
0.09880000352859497,
-0.0020000000949949026
],
[
0.8830999732017517,
-0.8557999730110168,
-0.6686000227928162
],
[
1.1971999406814575,
-0.3231000006198883,
0.6649000... | [
6,
6,
6,
7,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.316500186920166,
0,
0
],
[
0,
4.135300159454346,
0
],
[
0,
0,
3.5836000442504883
]
] | {
"object": {
"SMILES": "CC1(C(N)=O)CN1",
"SMILES_relaxed": "C[C@@]1(C(N)=O)CN1",
"targets": [
2.951200008392334,
57.27000045776367,
-6.4327712059021,
0.7945724725723267,
7.224623203277588,
710.1610107421875,
3.4118452072143555,
-9302.2509765625,
-9302... |
[
[
-0.20340000092983246,
1.533400058746338,
-0.5273000001907349
],
[
-0.0706000030040741,
0.12099999934434891,
-0.018200000748038292
],
[
0.9204000234603882,
-0.8105000257492065,
-0.5910000205039978
],
[
1.1395000219345093,
-0.20960000157356262,
0.687600016... | [
6,
6,
6,
8,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.01170015335083,
0,
0
],
[
0,
4.100899696350098,
0
],
[
0,
0,
3.4428000450134277
]
] | {
"object": {
"SMILES": "CC1(C(N)=O)CO1",
"SMILES_relaxed": "C[C@@]1(C(N)=O)CO1",
"targets": [
2.1429998874664307,
53.5099983215332,
-6.702164173126221,
0.4761992394924164,
7.17836332321167,
692.50048828125,
3.058777332305908,
-9843.2578125,
-9843.0576... |
[
[
-0.04960000142455101,
1.2991000413894653,
0.1835000067949295
],
[
0.042500000447034836,
-0.045099999755620956,
-0.026100000366568565
],
[
1.0920000076293945,
-0.6342999935150146,
-0.2152000069618225
],
[
-1.2877000570297241,
-0.7573000192642212,
-0.02250... | [
7,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7730000019073486,
0,
0
],
[
0,
4.253600120544434,
0
],
[
0,
0,
2.6029000282287598
]
] | {
"object": {
"SMILES": "NC(=O)C1(O)CC1",
"SMILES_relaxed": "NC(=O)C1(O)CC1",
"targets": [
2.8545000553131104,
54.029998779296875,
-6.51712703704834,
0.7918513417243958,
7.308978080749512,
691.97021484375,
3.0787506103515625,
-9843.2998046875,
-9843.10... |
[
[
0.1687999963760376,
1.4163000583648682,
0.2621999979019165
],
[
-0.08919999748468399,
-0.0632999986410141,
-0.06069999933242798
],
[
-1.5944000482559204,
-0.35120001435279846,
-0.1696999967098236
],
[
0.6837999820709229,
-0.5322999954223633,
-1.297299981... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.944499969482422,
0,
0
],
[
0,
4.701199531555176,
0
],
[
0,
0,
4.638700008392334
]
] | {
"object": {
"SMILES": "CC(C)C1(C)CC1",
"SMILES_relaxed": "CC(C)C1(C)CC1",
"targets": [
0.07590000331401825,
73.94000244140625,
-7.145709991455078,
2.223170042037964,
9.368880271911621,
852.0802001953125,
5.2707366943359375,
-7482.7255859375,
-7482.49... |
[
[
0.4429999887943268,
1.5377999544143677,
-0.13539999723434448
],
[
0.0017000000225380063,
0.0731000006198883,
0.04050000011920929
],
[
0.2703999876976013,
-0.7146999835968018,
-1.2480000257492065
],
[
0.6680999994277954,
-0.5315999984741211,
1.28120005130... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1754000186920166,
0,
0
],
[
0,
4.642899990081787,
0
],
[
0,
0,
5.542399883270264
]
] | {
"object": {
"SMILES": "CC(C)C1(C)CO1",
"SMILES_relaxed": "CC(C)[C@@]1(C)CO1",
"targets": [
1.7245999574661255,
66.69000244140625,
-7.031421661376953,
2.310246706008911,
9.338947296142578,
801.5285034179688,
4.619540691375732,
-8460.294921875,
-8460.0... |
[
[
-0.24570000171661377,
1.4318000078201294,
0.12269999831914902
],
[
0.09070000052452087,
-0.05810000002384186,
-0.036400001496076584
],
[
0.940500020980835,
-0.31299999356269836,
-1.2898999452590942
],
[
0.777999997138977,
-0.5978000164031982,
1.207399964... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.5461997985839844,
0,
0
],
[
0,
4.7251996994018555,
0
],
[
0,
0,
5.57480001449585
]
] | {
"object": {
"SMILES": "CC(C)C1(O)CC1",
"SMILES_relaxed": "CC(C)C1(O)CC1",
"targets": [
1.266800045967102,
66.9800033569336,
-6.408281326293945,
1.8095571994781494,
8.217838287353516,
806.1359252929688,
4.602261543273926,
-8460.2724609375,
-8460.03515... |
[
[
-0.32989999651908875,
1.4242000579833984,
0.026799999177455902
],
[
0.09179999679327011,
-0.04610000178217888,
-0.03819999843835831
],
[
0.9904999732971191,
-0.27639999985694885,
-1.1234999895095825
],
[
0.7858999967575073,
-0.5370000004768372,
1.2221000... | [
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9604997634887695,
0,
0
],
[
0,
4.713399887084961,
0
],
[
0,
0,
5.263799667358398
]
] | {
"object": {
"SMILES": "CC(O)C1(C)CC1",
"SMILES_relaxed": "C[C@@H](O)C1(C)CC1",
"targets": [
1.36080002784729,
67.19999694824219,
-7.091287136077881,
2.0000369548797607,
9.091323852539062,
804.9381713867188,
4.626561164855957,
-8460.3232421875,
-8460.... |
[
[
-0.059300001710653305,
1.5306999683380127,
0.3714999854564667
],
[
-0.08460000157356262,
0.04190000146627426,
0.01209999993443489
],
[
0.6557000279426575,
-0.7139999866485596,
0.9693999886512756
],
[
-1.4996999502182007,
-0.5353999733924866,
-0.027300000... | [
6,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9004998207092285,
0,
0
],
[
0,
4.6975998878479,
0
],
[
0,
0,
3.9998998641967773
]
] | {
"object": {
"SMILES": "CC(O)C1(C)CN1",
"SMILES_relaxed": "C[C@@H](O)[C@@]1(C)CN1",
"targets": [
2.6786000728607178,
63.56999969482422,
-6.337531566619873,
1.736086368560791,
8.073617935180664,
772.3621215820312,
4.326855182647705,
-8896.8916015625,
-... |
[
[
-0.020899999886751175,
1.5550999641418457,
0.2612000107765198
],
[
-0.018699999898672104,
0.0494999997317791,
-0.02969999983906746
],
[
0.777899980545044,
-0.6402000188827515,
0.9179999828338623
],
[
-1.4323999881744385,
-0.5460000038146973,
-0.064900003... | [
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.415599822998047,
0,
0
],
[
0,
4.697500228881836,
0
],
[
0,
0,
3.684199810028076
]
] | {
"object": {
"SMILES": "CC(O)C1(C)CO1",
"SMILES_relaxed": "C[C@@H](O)[C@@]1(C)CO1",
"targets": [
1.7584999799728394,
59.70000076293945,
-7.110334873199463,
2.323852300643921,
9.434187889099121,
752.9237060546875,
3.9865496158599854,
-9438.013671875,
-... |
[
[
0.07240000367164612,
1.451799988746643,
-0.259799987077713
],
[
0.019200000911951065,
-0.029999999329447746,
0.1306000053882599
],
[
0.5637000203132629,
-0.23319999873638153,
1.426900029182434
],
[
-1.3906999826431274,
-0.5950999855995178,
0.076600000262... | [
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.173999786376953,
0,
0
],
[
0,
4.725900173187256,
0
],
[
0,
0,
4.179100036621094
]
] | {
"object": {
"SMILES": "CC(O)C1(O)CC1",
"SMILES_relaxed": "C[C@@H](O)C1(O)CC1",
"targets": [
2.2253000736236572,
59.91999816894531,
-6.919855117797852,
1.6544523239135742,
8.571586608886719,
761.9288940429688,
3.988889694213867,
-9437.9580078125,
-943... |
[
[
0.08070000261068344,
1.5615999698638916,
0.2206999957561493
],
[
0.05130000039935112,
0.032600000500679016,
0.05139999836683273
],
[
0.6349999904632568,
-0.6216999888420105,
1.319200038909912
],
[
-1.4103000164031982,
-0.42170000076293945,
-0.13199999928... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9847002029418945,
0,
0
],
[
0,
3.793099880218506,
0
],
[
0,
0,
5.595399856567383
]
] | {
"object": {
"SMILES": "CC(C)(C)C1CC1",
"SMILES_relaxed": "CC(C)(C)C1CC1",
"targets": [
0.07050000131130219,
73.83999633789062,
-7.382448673248291,
2.209564685821533,
9.592013359069824,
847.1207885742188,
5.2602057456970215,
-7482.642578125,
-7482.409... |
[
[
-0.20029999315738678,
1.5401999950408936,
-0.0502999983727932
],
[
-0.09849999845027924,
0.006599999964237213,
-0.02329999953508377
],
[
0.8427000045776367,
-0.42480000853538513,
1.1195000410079956
],
[
-1.4910000562667847,
-0.6169999837875366,
0.1816000... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.0167999267578125,
0,
0
],
[
0,
3.6967999935150146,
0
],
[
0,
0,
5.627799987792969
]
] | {
"object": {
"SMILES": "CC(C)(C)C1CO1",
"SMILES_relaxed": "CC(C)(C)[C@H]1CO1",
"targets": [
1.67739999294281,
66.7699966430664,
-7.115777492523193,
2.206843376159668,
9.322620391845703,
799.3187255859375,
4.6152143478393555,
-8460.203125,
-8459.978515... |
[
[
0.1143999993801117,
1.4802000522613525,
0.019200000911951065
],
[
0.00039999998989515007,
-0.047200001776218414,
0.04659999907016754
],
[
0.5753999948501587,
-0.5972999930381775,
1.3602999448776245
],
[
-1.409500002861023,
-0.3158000111579895,
0.00089999... | [
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.226200103759766,
0,
0
],
[
0,
4.64769983291626,
0
],
[
0,
0,
4.478699684143066
]
] | {
"object": {
"SMILES": "CC(C)(O)C1CC1",
"SMILES_relaxed": "CC(C)(O)C1CC1",
"targets": [
1.4184999465942383,
66.73999786376953,
-6.979720592498779,
2.157862901687622,
9.137582778930664,
805.28369140625,
4.619323253631592,
-8460.333984375,
-8460.1064453... |
[
[
-0.12120000272989273,
1.468400001525879,
-0.07670000195503235
],
[
0.03629999980330467,
-0.053199999034404755,
0.06069999933242798
],
[
0.8066999912261963,
-0.41830000281333923,
1.3366999626159668
],
[
-1.2553000450134277,
-0.673799991607666,
0.071299999... | [
6,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.5949997901916504,
0,
0
],
[
0,
4.571400165557861,
0
],
[
0,
0,
4.627599716186523
]
] | {
"object": {
"SMILES": "CC(C)(O)C1CN1",
"SMILES_relaxed": "CC(C)(O)[C@H]1CN1",
"targets": [
2.7471001148223877,
63.40999984741211,
-6.3946757316589355,
1.619077444076538,
8.011032104492188,
768.9943237304688,
4.318283557891846,
-8896.908203125,
-8896.... |
[
[
-0.09589999914169312,
1.4747999906539917,
-0.11089999973773956
],
[
0.041099999099969864,
-0.04729999974370003,
0.05889999866485596
],
[
0.7509999871253967,
-0.4020000100135803,
1.3654999732971191
],
[
-1.2475999593734741,
-0.6481999754905701,
0.11270000... | [
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.3559999465942383,
0,
0
],
[
0,
4.583199977874756,
0
],
[
0,
0,
4.512700080871582
]
] | {
"object": {
"SMILES": "CC(C)(O)C1CO1",
"SMILES_relaxed": "CC(C)(O)[C@H]1CO1",
"targets": [
1.5464999675750732,
59.77000045776367,
-7.129383087158203,
2.2830352783203125,
9.412418365478516,
748.4251098632812,
3.980563163757324,
-9437.986328125,
-9437.... |
[
[
-0.09369999915361404,
1.3136999607086182,
0.009999999776482582
],
[
-0.005100000184029341,
0.044199999421834946,
0.0031999999191612005
],
[
1.1160000562667847,
-0.7856000065803528,
-0.007300000172108412
],
[
0.7638999819755554,
-2.1375999450683594,
-0.01... | [
7,
6,
7,
6,
8,
6,
6,
1,
1,
1,
1
] | [
[
4.254300117492676,
0,
0
],
[
0,
4.829800128936768,
0
],
[
0,
0,
0.0340999998152256
]
] | {
"object": {
"SMILES": "N=C1C=CC(=O)N1",
"SMILES_relaxed": "[NH]C1=C[CH]C(=O)N1",
"targets": [
1.0329999923706055,
56.7599983215332,
-7.273603439331055,
-2.1986799240112305,
5.074923515319824,
652.73779296875,
2.1941356658935547,
-9238.0166015625,
-92... |
[
[
-0.05260000005364418,
1.284600019454956,
0.009499999694526196
],
[
-0.030799999833106995,
0.02329999953508377,
0.0032999999821186066
],
[
1.111899971961975,
-0.7547000050544739,
-0.007199999876320362
],
[
0.7376999855041504,
-2.0998001098632812,
-0.01130... | [
7,
6,
8,
6,
8,
6,
6,
1,
1,
1
] | [
[
3.7481000423431396,
0,
0
],
[
0,
4.732600212097168,
0
],
[
0,
0,
0.034299999475479126
]
] | {
"object": {
"SMILES": "N=C1C=CC(=O)O1",
"SMILES_relaxed": "[NH]C1=C[CH]C(=O)O1",
"targets": [
2.323899984359741,
52.720001220703125,
-7.874975204467773,
-2.5986874103546143,
5.276288032531738,
625.256591796875,
1.856959342956543,
-9778.9228515625,
-9... |
[
[
0.012000000104308128,
-0.006899999920278788,
0.0032999999821186066
],
[
-0.02070000022649765,
1.1988999843597412,
0.010400000028312206
],
[
-1.263200044631958,
2.088599920272827,
0.032099999487400055
],
[
-0.7002999782562256,
3.5095999240875244,
0.031199... | [
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1
] | [
[
4.076399803161621,
0,
0
],
[
0,
4.547999858856201,
0
],
[
0,
0,
1.7609999179840088
]
] | {
"object": {
"SMILES": "O=C1C=CC(=O)C1",
"SMILES_relaxed": "O=C1C=CC(=O)C1",
"targets": [
1.6418999433517456,
54.380001068115234,
-6.851827144622803,
-2.6231775283813477,
4.231370449066162,
671.7409057617188,
2.1407740116119385,
-9341.8095703125,
-934... |
[
[
0.014999999664723873,
-0.04699999839067459,
0.00279999990016222
],
[
0.009200000204145908,
1.1576999425888062,
0.00930000003427267
],
[
-1.1165000200271606,
1.9814000129699707,
0.02889999933540821
],
[
-0.7731000185012817,
3.3334999084472656,
0.031500000... | [
8,
6,
7,
6,
8,
6,
6,
1,
1,
1
] | [
[
4.263299942016602,
0,
0
],
[
0,
4.3302998542785645,
0
],
[
0,
0,
0.06350000202655792
]
] | {
"object": {
"SMILES": "O=C1C=CC(=O)N1",
"SMILES_relaxed": "O=C1C=CC(=O)N1",
"targets": [
1.462399959564209,
50.36000061035156,
-7.385169982910156,
-2.625898838043213,
4.759271144866943,
633.9725952148438,
1.8599525690078735,
-9779.455078125,
-9779.30... |
[
[
-0.03700000047683716,
1.231600046157837,
0.3718000054359436
],
[
-0.03400000184774399,
0.03590000048279762,
-0.022199999541044235
],
[
-1.251099944114685,
-0.8371999859809875,
-0.2029000073671341
],
[
-0.6953999996185303,
-2.1658999919891357,
-0.68889999... | [
7,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1
] | [
[
3.2772998809814453,
0,
0
],
[
0,
4.767000198364258,
0
],
[
0,
0,
2.5230000019073486
]
] | {
"object": {
"SMILES": "N=C1CC(=O)CO1",
"SMILES_relaxed": "[NH][C]1CC(=O)CO1",
"targets": [
1.364400029182434,
51.900001525878906,
-7.1838059425354,
-1.213627815246582,
5.970178127288818,
691.910400390625,
2.453705072402954,
-9810.9931640625,
-9810.82... |
[
[
-0.093299999833107,
1.3098000288009644,
0.007699999958276749
],
[
-0.01590000092983246,
0.04439999908208847,
0.0008999999845400453
],
[
-1.2201000452041626,
-0.8881000280380249,
0.0032999999821186066
],
[
-0.637499988079071,
-2.313800096511841,
-0.007400... | [
7,
6,
6,
6,
6,
8,
7,
1,
1,
1,
1,
1,
1
] | [
[
3.902899980545044,
0,
0
],
[
0,
4.738199710845947,
0
],
[
0,
0,
1.7716000080108643
]
] | {
"object": {
"SMILES": "N=C1CCC(=O)N1",
"SMILES_relaxed": "[NH][C]1CCC(=O)N1",
"targets": [
0.6383000016212463,
56.65999984741211,
-7.001489162445068,
-0.15510490536689758,
6.846384525299072,
706.2650146484375,
2.8297665119171143,
-9270.9150390625,
-9... |
[
[
-0.05640000104904175,
1.2656999826431274,
-0.12970000505447388
],
[
-0.039500001817941666,
0.015300000086426735,
-0.01889999955892563
],
[
-1.2430000305175781,
-0.8995000123977661,
0.06459999829530716
],
[
-0.6480000019073486,
-2.3052000999450684,
-0.066... | [
7,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1
] | [
[
3.6886000633239746,
0,
0
],
[
0,
4.667900085449219,
0
],
[
0,
0,
2.077000141143799
]
] | {
"object": {
"SMILES": "N=C1CCC(=O)O1",
"SMILES_relaxed": "[NH][C]1CCC(=O)O1",
"targets": [
2.4934000968933105,
51.91999816894531,
-7.581092357635498,
-0.3891228139400482,
7.194690704345703,
676.8745727539062,
2.4832565784454346,
-9811.7294921875,
-98... |
[
[
-0.1120000034570694,
1.2939000129699707,
0.037700001150369644
],
[
-0.007499999832361937,
0.030799999833106995,
0.00860000029206276
],
[
-1.2077000141143799,
-0.9132999777793884,
-0.011300000362098217
],
[
-0.5831000208854675,
-2.220599889755249,
0.07349... | [
7,
6,
6,
7,
6,
8,
7,
1,
1,
1,
1,
1
] | [
[
3.9310998916625977,
0,
0
],
[
0,
4.837900161743164,
0
],
[
0,
0,
1.7706000804901123
]
] | {
"object": {
"SMILES": "N=C1CNC(=O)N1",
"SMILES_relaxed": "[NH][C]1CNC(=O)N1",
"targets": [
1.1198999881744385,
52.810001373291016,
-6.868154048919678,
0.13877807557582855,
7.006931781768799,
676.3685913085938,
2.522141695022583,
-9707.88671875,
-9707... |
[
[
-0.06920000165700912,
1.2563999891281128,
0.008100000210106373
],
[
-0.03350000083446503,
0.0019000000320374966,
0.0008999999845400453
],
[
-1.2403000593185425,
-0.9193999767303467,
0.0027000000700354576
],
[
-0.5924000144004822,
-2.209700107574463,
-0.0... | [
7,
6,
6,
7,
6,
8,
8,
1,
1,
1,
1
] | [
[
3.4478001594543457,
0,
0
],
[
0,
4.75600004196167,
0
],
[
0,
0,
1.7760000228881836
]
] | {
"object": {
"SMILES": "N=C1CNC(=O)O1",
"SMILES_relaxed": "[NH][C]1CNC(=O)O1",
"targets": [
3.1921000480651855,
48.630001068115234,
-7.559322834014893,
-0.14149920642375946,
7.417823791503906,
649.3632202148438,
2.17887020111084,
-10248.7470703125,
-1... |
[
[
-0.09730000048875809,
1.2817000150680542,
0.007799999788403511
],
[
0.006200000178068876,
0.018799999728798866,
0.0006000000284984708
],
[
-1.1764999628067017,
-0.9348000288009644,
0.0026000000070780516
],
[
-0.6039000153541565,
-2.2497000694274902,
-0.0... | [
7,
6,
6,
8,
6,
7,
7,
1,
1,
1,
1,
1
] | [
[
3.868299961090088,
0,
0
],
[
0,
5.75629997253418,
0
],
[
0,
0,
1.7813000679016113
]
] | {
"object": {
"SMILES": "N=C1COC(=N)N1",
"SMILES_relaxed": "[NH][C]1CO[C]([NH])N1",
"targets": [
0.44369998574256897,
54.81999969482422,
-6.8001251220703125,
0.08979757130146027,
6.89264440536499,
675.5750732421875,
2.517624616622925,
-9707.07421875,
-... |
[
[
-0.11779999732971191,
1.2996000051498413,
0.007799999788403511
],
[
0.0010000000474974513,
0.04010000079870224,
0.0005000000237487257
],
[
-1.1663000583648682,
-0.9319999814033508,
0.0024999999441206455
],
[
-0.5756000280380249,
-2.2383999824523926,
-0.0... | [
7,
6,
6,
8,
6,
8,
7,
1,
1,
1,
1
] | [
[
3.865299940109253,
0,
0
],
[
0,
4.849599838256836,
0
],
[
0,
0,
1.7813999652862549
]
] | {
"object": {
"SMILES": "N=C1COC(=O)N1",
"SMILES_relaxed": "[NH][C]1COC(=O)N1",
"targets": [
2.285799980163574,
49.18000030517578,
-7.502179145812988,
-0.23946020007133484,
7.26271915435791,
656.47802734375,
2.1924757957458496,
-10248.7255859375,
-1024... |
[
[
-0.07129999995231628,
1.2653000354766846,
0.007899999618530273
],
[
-0.02590000070631504,
0.014399999752640724,
0.0007999999797903001
],
[
-1.1960999965667725,
-0.9387000203132629,
0.002400000113993883
],
[
-0.5827000141143799,
-2.2297000885009766,
-0.00... | [
7,
6,
6,
8,
6,
8,
8,
1,
1,
1
] | [
[
3.3653998374938965,
0,
0
],
[
0,
4.678900241851807,
0
],
[
0,
0,
1.783099889755249
]
] | {
"object": {
"SMILES": "N=C1COC(=O)O1",
"SMILES_relaxed": "[NH][C]1COC(=O)O1",
"targets": [
2.4677999019622803,
45,
-8.20151138305664,
-0.5551123023033142,
7.646399021148682,
629.7706298828125,
1.8496122360229492,
-10789.51953125,
-10789.37109375,
... |
[
[
-0.062300000339746475,
1.3151999711990356,
0.008500000461935997
],
[
-0.00570000009611249,
0.05790000036358833,
0.0010999999940395355
],
[
-1.111799955368042,
-0.7843000292778015,
0.003100000089034438
],
[
-0.7789999842643738,
-2.1189000606536865,
-0.006... | [
7,
6,
7,
6,
8,
6,
8,
1,
1,
1,
1
] | [
[
3.206399917602539,
0,
0
],
[
0,
4.786600112915039,
0
],
[
0,
0,
1.7827999591827393
]
] | {
"object": {
"SMILES": "N=C1NC(=O)CO1",
"SMILES_relaxed": "[NH][C]1NC(=O)CO1",
"targets": [
1.4120999574661255,
49.7599983215332,
-7.268161296844482,
-0.3319788873195648,
6.936182498931885,
655.7216796875,
2.189727544784546,
-10248.6533203125,
-10248.... |
[
[
-0.11020000278949738,
1.330399990081787,
-0.042399998754262924
],
[
-0.005799999926239252,
0.06650000065565109,
0.0284000001847744
],
[
-1.0733000040054321,
-0.8029999732971191,
0.14010000228881836
],
[
-0.6747000217437744,
-2.18530011177063,
-0.02910000... | [
7,
6,
7,
6,
6,
8,
7,
1,
1,
1,
1,
1
] | [
[
4.055000305175781,
0,
0
],
[
0,
4.791899681091309,
0
],
[
0,
0,
1.761699914932251
]
] | {
"object": {
"SMILES": "N=C1NCC(=O)N1",
"SMILES_relaxed": "[NH][C]1NCC(=O)N1",
"targets": [
0.8472999930381775,
53.29999923706055,
-6.525290489196777,
-0.06802846491336823,
6.457261562347412,
676.2595825195312,
2.521488666534424,
-9707.7236328125,
-97... |
[
[
-0.05310000106692314,
0.047200001776218414,
-0.388700008392334
],
[
-0.03180000185966492,
1.2160999774932861,
-0.10819999873638153
],
[
-1.2520999908447266,
2.048799991607666,
0.31119999289512634
],
[
-0.8363999724388123,
3.5183000564575195,
0.1544999927... | [
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1
] | [
[
4.063899993896484,
0,
0
],
[
0,
4.4440999031066895,
0
],
[
0,
0,
2.4349000453948975
]
] | {
"object": {
"SMILES": "O=C1CCC(=O)C1",
"SMILES_relaxed": "O=C1CCC(=O)C1",
"targets": [
1.576300024986267,
53.66999816894531,
-6.604203224182129,
-1.2054643630981445,
5.398738861083984,
721.4989013671875,
2.7420096397399902,
-9374.486328125,
-9374.309... |
[
[
-0.013399999588727951,
-0.03830000013113022,
0.0035000001080334187
],
[
-0.04439999908208847,
1.1648000478744507,
0.010200000368058681
],
[
-1.2727999687194824,
2.075200080871582,
0.03189999982714653
],
[
-0.7200000286102295,
3.5102999210357666,
0.031700... | [
8,
6,
6,
6,
6,
8,
7,
1,
1,
1,
1,
1
] | [
[
3.9062001705169678,
0,
0
],
[
0,
4.270999908447266,
0
],
[
0,
0,
1.7560999393463135
]
] | {
"object": {
"SMILES": "O=C1CCC(=O)N1",
"SMILES_relaxed": "O=C1CCC(=O)N1",
"targets": [
1.8410999774932861,
51.439998626708984,
-7.061354637145996,
-0.5197374224662781,
6.541617393493652,
686.2081298828125,
2.4993929862976074,
-9812.50390625,
-9812.34... |
[
[
-0.026000000536441803,
0.019600000232458115,
0.0044999998062849045
],
[
-0.013500000350177288,
1.2196999788284302,
0.011099999770522118
],
[
-1.2740999460220337,
2.103300094604492,
0.03229999914765358
],
[
-0.7347000241279602,
3.4444000720977783,
0.03139... | [
8,
6,
6,
7,
6,
8,
6,
1,
1,
1,
1,
1
] | [
[
3.734300136566162,
0,
0
],
[
0,
4.575500011444092,
0
],
[
0,
0,
1.8157000541687012
]
] | {
"object": {
"SMILES": "O=C1CNC(=O)C1",
"SMILES_relaxed": "O=C1CNC(=O)C1",
"targets": [
2.3924999237060547,
50.900001525878906,
-6.775634765625,
-1.0721286535263062,
5.7035064697265625,
694.6093139648438,
2.4655420780181885,
-9811.765625,
-9811.596679... |
[
[
-0.03400000184774399,
-0.025599999353289604,
-0.013799999840557575
],
[
-0.03880000114440918,
1.1779999732971191,
0.0031999999191612005
],
[
-1.2640000581741333,
2.10509991645813,
0.04639999940991402
],
[
-0.6644999980926514,
3.420599937438965,
-0.006399... | [
8,
6,
6,
7,
6,
8,
7,
1,
1,
1,
1
] | [
[
3.9256999492645264,
0,
0
],
[
0,
4.343299865722656,
0
],
[
0,
0,
1.7737998962402344
]
] | {
"object": {
"SMILES": "O=C1CNC(=O)N1",
"SMILES_relaxed": "O=C1CNC(=O)N1",
"targets": [
2.3661000728607178,
47.869998931884766,
-7.238228797912598,
-0.2612293064594269,
6.979720592498779,
656.85107421875,
2.188992738723755,
-10249.48046875,
-10249.317... |
[
[
-0.030300000682473183,
1.4749000072479248,
0.057100001722574234
],
[
-0.0012000000569969416,
-0.013000000268220901,
-0.03790000081062317
],
[
-0.04179999977350235,
-0.8036999702453613,
-1.114300012588501
],
[
0.013299999758601189,
-2.207200050354004,
-0.... | [
6,
6,
6,
6,
7,
8,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.8884999752044678,
0,
0
],
[
0,
6.019100189208984,
0
],
[
0,
0,
4.010900020599365
]
] | {
"object": {
"SMILES": "CC1=CC(=N)OC1",
"SMILES_relaxed": "C[C]1C=C([NH])OC1",
"targets": [
3.8778998851776123,
63.45000076293945,
-6.51712703704834,
-0.6394675374031067,
5.877659320831299,
755.4821166992188,
3.1103157997131348,
-8833.08203125,
-8832.... |
[
[
-0.026399999856948853,
1.4866000413894653,
0.04809999838471413
],
[
-0.00019999999494757503,
-0.004100000020116568,
-0.02930000051856041
],
[
-0.034299999475479126,
-0.7613999843597412,
-1.1373000144958496
],
[
0.008999999612569809,
-2.1989998817443848,
... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.8675000667572021,
0,
0
],
[
0,
5.080300331115723,
0
],
[
0,
0,
4.044600009918213
]
] | {
"object": {
"SMILES": "CC1=CC(=O)CC1",
"SMILES_relaxed": "CC1=CC(=O)CC1",
"targets": [
4.111000061035156,
65.26000213623047,
-6.288550853729248,
-0.9904944896697998,
5.2980570793151855,
786.6694946289062,
3.409613847732544,
-8396.6142578125,
-8396.42... |
[
[
-0.027799999341368675,
1.479599952697754,
0.0608999989926815
],
[
0.00039999998989515007,
-0.010499999858438969,
-0.02449999935925007
],
[
-0.038100000470876694,
-0.7968000173568726,
-1.105299949645996
],
[
0.013899999670684338,
-2.2332000732421875,
-0.7... | [
6,
6,
6,
6,
8,
7,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.879699945449829,
0,
0
],
[
0,
5.156199932098389,
0
],
[
0,
0,
4.026400089263916
]
] | {
"object": {
"SMILES": "CC1=CC(=O)NC1",
"SMILES_relaxed": "CC1=CC(=O)NC1",
"targets": [
4.632199764251709,
60.79999923706055,
-6.48447322845459,
-0.5551123023033142,
5.926640033721924,
758.1085205078125,
3.1034858226776123,
-8833.7509765625,
-8833.563... |
[
[
-0.029400000348687172,
1.4851000308990479,
0.0640999972820282
],
[
-0.001500000013038516,
-0.0019000000320374966,
-0.03959999978542328
],
[
-0.04430000111460686,
-0.7886000275611877,
-1.117799997329712
],
[
0.01140000019222498,
-2.205699920654297,
-0.698... | [
6,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
[
1.888200044631958,
0,
0
],
[
0,
5.164299964904785,
0
],
[
0,
0,
4.008600234985352
]
] | {
"object": {
"SMILES": "CC1=CC(=O)OC1",
"SMILES_relaxed": "CC1=CC(=O)OC1",
"targets": [
5.316299915313721,
57.15999984741211,
-7.202853679656982,
-1.0340325832366943,
6.171542167663574,
736.1727905273438,
2.779670238494873,
-9374.6533203125,
-9374.481... |
[
[
0.060600001364946365,
1.34089994430542,
0.15469999611377716
],
[
-0.04190000146627426,
-0.021900000050663948,
0.04780000075697899
],
[
-1.118499994277954,
-0.8281000256538391,
0.032099999487400055
],
[
-0.6704000234603882,
-2.212100028991699,
-0.01379999... | [
7,
6,
6,
6,
7,
8,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.9865000247955322,
0,
0
],
[
0,
5.9644999504089355,
0
],
[
0,
0,
1.7766000032424927
]
] | {
"object": {
"SMILES": "N=C1C=C(N)CO1",
"SMILES_relaxed": "[NH]C1=C[C](N)CO1",
"targets": [
5.299099922180176,
60.68000030517578,
-5.828679084777832,
-0.02176910825073719,
5.806910037994385,
719.021728515625,
2.8222832679748535,
-9269.8935546875,
-926... |
[
[
0.05299999937415123,
1.3466999530792236,
0.10869999974966049
],
[
-0.03700000047683716,
-0.007000000216066837,
0.03460000082850456
],
[
-1.1549999713897705,
-0.7750999927520752,
0.0215000007301569
],
[
-0.8093000054359436,
-2.1895999908447266,
-0.0141000... | [
7,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.02340030670166,
0,
0
],
[
0,
5.050800323486328,
0
],
[
0,
0,
1.8062000274658203
]
] | {
"object": {
"SMILES": "NC1=CC(=O)CC1",
"SMILES_relaxed": "NC1=CC(=O)CC1",
"targets": [
5.949699878692627,
63.0099983215332,
-5.869495868682861,
-0.2176910936832428,
5.6545257568359375,
748.7227172851562,
3.1259894371032715,
-8833.59375,
-8833.4150390... |
[
[
0.06840000301599503,
1.3508000373840332,
-0.12430000305175781
],
[
-0.035100001841783524,
-0.013000000268220901,
-0.03400000184774399
],
[
-1.123900055885315,
-0.8058000206947327,
-0.005100000184029341
],
[
-0.7006999850273132,
-2.2188000679016113,
0.015... | [
7,
6,
6,
6,
8,
7,
6,
1,
1,
1,
1,
1,
1
] | [
[
4.055500030517578,
0,
0
],
[
0,
5.111800193786621,
0
],
[
0,
0,
1.7625999450683594
]
] | {
"object": {
"SMILES": "NC1=CC(=O)NC1",
"SMILES_relaxed": "NC1=CC(=O)NC1",
"targets": [
5.8308000564575195,
58.16999816894531,
-6.000110626220703,
-0.010884554125368595,
5.9892258644104,
720.0313110351562,
2.82584810256958,
-9270.5712890625,
-9270.397... |
[
[
0.06599999964237213,
1.3517999649047852,
0.13529999554157257
],
[
-0.045499999076128006,
-0.0017000000225380063,
0.039900001138448715
],
[
-1.128499984741211,
-0.8026000261306763,
0.023000000044703484
],
[
-0.6865000128746033,
-2.195199966430664,
-0.0263... | [
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1
] | [
[
3.981100082397461,
0,
0
],
[
0,
5.1290998458862305,
0
],
[
0,
0,
1.7773000001907349
]
] | {
"object": {
"SMILES": "NC1=CC(=O)OC1",
"SMILES_relaxed": "NC1=CC(=O)OC1",
"targets": [
6.871500015258789,
54.54999923706055,
-6.408281326293945,
-0.3401423394680023,
6.065417766571045,
698.583984375,
2.4916651248931885,
-9811.5322265625,
-9811.366210... |
[
[
-0.016499999910593033,
1.4967000484466553,
0.039799999445676804
],
[
-0.0017000000225380063,
0.0020000000949949026,
-0.0032999999821186066
],
[
-0.043299999088048935,
-0.7712000012397766,
-1.094099998474121
],
[
-0.012799999676644802,
-2.24180006980896,
... | [
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.8684000968933105,
0,
0
],
[
0,
5.190999984741211,
0
],
[
0,
0,
4.044099807739258
]
] | {
"object": {
"SMILES": "CC1=CCC(=O)C1",
"SMILES_relaxed": "CC1=CCC(=O)C1",
"targets": [
2.831399917602539,
63.36000061035156,
-6.495357990264893,
-0.3864016830921173,
6.108956336975098,
788.4716796875,
3.3878445625305176,
-8396.3662109375,
-8396.18066... |
[
[
0.0203000009059906,
1.5166000127792358,
0.004900000058114529
],
[
-0.05590000003576279,
0.028200000524520874,
-0.00930000003427267
],
[
-1.1073999404907227,
-0.7871000170707703,
-0.16410000622272491
],
[
-0.6399999856948853,
-2.216399908065796,
-0.099100... | [
6,
6,
6,
6,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.172599792480469,
0,
0
],
[
0,
4.9145002365112305,
0
],
[
0,
0,
1.9711999893188477
]
] | {
"object": {
"SMILES": "CC1=CCC(=O)N1",
"SMILES_relaxed": "CC1=CCC(=O)N1",
"targets": [
3.6461000442504883,
60,
-5.7361602783203125,
0.14149920642375946,
5.877659320831299,
747.8167114257812,
3.0969278812408447,
-8833.7548828125,
-8833.57421875,
... |
[
[
-0.014800000004470348,
1.499899983406067,
0.039500001817941666
],
[
-0.0017000000225380063,
0.008700000122189522,
-0.008999999612569809
],
[
-0.04969999939203262,
-0.7793999910354614,
-1.090000033378601
],
[
-0.017500000074505806,
-2.1415998935699463,
-0... | [
6,
6,
6,
7,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.8490999937057495,
0,
0
],
[
0,
5.30109977722168,
0
],
[
0,
0,
4.025300025939941
]
] | {
"object": {
"SMILES": "CC1=CNC(=O)C1",
"SMILES_relaxed": "CC1=CNC(=O)C1",
"targets": [
3.4337000846862793,
60.40999984741211,
-5.649083614349365,
0.0544227734208107,
5.7035064697265625,
763.2752075195312,
3.097499132156372,
-8833.671875,
-8833.489257... |
[
[
-0.012299999594688416,
1.4811999797821045,
0.022600000724196434
],
[
-0.00559999980032444,
-0.010499999858438969,
-0.039000000804662704
],
[
-0.05559999868273735,
-0.7067000269889832,
-1.1101000308990479
],
[
-0.02500000037252903,
-2.1129000186920166,
-0... | [
6,
6,
7,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.8143000602722168,
0,
0
],
[
0,
5.01800012588501,
0
],
[
0,
0,
3.7045998573303223
]
] | {
"object": {
"SMILES": "CC1=NCC(=N)N1",
"SMILES_relaxed": "CC1=NC[C]([NH])N1",
"targets": [
3.828000068664551,
60.779998779296875,
-6.1742634773254395,
0.08707643300294876,
6.261340141296387,
739.6790771484375,
3.1195948123931885,
-8729.2294921875,
-8... |
[
[
-0.01600000075995922,
1.492300033569336,
0.01640000008046627
],
[
-0.006399999838322401,
0.0013000000035390258,
-0.04019999876618385
],
[
-0.060100000351667404,
-0.6973000168800354,
-1.1116000413894653
],
[
-0.024399999529123306,
-2.099400043487549,
-0.6... | [
6,
6,
7,
6,
6,
8,
7,
1,
1,
1,
1,
1,
1
] | [
[
1.8138999938964844,
0,
0
],
[
0,
4.906000137329102,
0
],
[
0,
0,
3.2055001258850098
]
] | {
"object": {
"SMILES": "CC1=NCC(=O)N1",
"SMILES_relaxed": "CC1=NCC(=O)N1",
"targets": [
3.127000093460083,
55.58000183105469,
-6.642299175262451,
-0.25306588411331177,
6.389233112335205,
719.4310913085938,
2.7933847904205322,
-9270.857421875,
-9270.68... |
[
[
0.04439999908208847,
1.4632999897003174,
0.004100000020116568
],
[
-0.05869999900460243,
-0.018200000748038292,
-0.01810000091791153
],
[
-1.0861999988555908,
-0.7206000089645386,
-0.27219998836517334
],
[
-0.6575000286102295,
-2.109100103378296,
-0.1623... | [
6,
6,
7,
6,
6,
8,
8,
1,
1,
1,
1,
1
] | [
[
2.8523998260498047,
0,
0
],
[
0,
4.7947001457214355,
0
],
[
0,
0,
2.0959999561309814
]
] | {
"object": {
"SMILES": "CC1=NCC(=O)O1",
"SMILES_relaxed": "CC1=NCC(=O)O1",
"targets": [
2.223400115966797,
51.47999954223633,
-7.366122245788574,
-0.5741602182388306,
6.791961669921875,
690.0922241210938,
2.4563992023468018,
-9811.7529296875,
-9811.58... |
[
[
0.02419999986886978,
1.363700032234192,
0.14949999749660492
],
[
-0.030700000002980232,
-0.006000000052154064,
0.02979999966919422
],
[
-1.0999000072479248,
-0.7116000056266785,
0.01810000091791153
],
[
-0.6621000170707703,
-2.1047000885009766,
-0.017500... | [
7,
6,
7,
6,
6,
8,
7,
1,
1,
1,
1,
1
] | [
[
3.1947999000549316,
0,
0
],
[
0,
4.813300132751465,
0
],
[
0,
0,
1.7597999572753906
]
] | {
"object": {
"SMILES": "NC1=NCC(=O)N1",
"SMILES_relaxed": "NC1=NCC(=O)N1",
"targets": [
3.8761000633239746,
52.22999954223633,
-6.39195442199707,
0.11700896173715591,
6.508963584899902,
684.16357421875,
2.5113933086395264,
-9707.73046875,
-9707.564453... |
[
[
-0.10520000010728836,
1.56850004196167,
0.026100000366568565
],
[
0.028200000524520874,
0.03819999843835831,
-0.011599999852478504
],
[
0.8134999871253967,
-0.506600022315979,
-1.2252999544143677
],
[
1.9419000148773193,
-1.375499963760376,
-0.6431000232... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.734499931335449,
0,
0
],
[
0,
4.0594000816345215,
0
],
[
0,
0,
4.0980000495910645
]
] | {
"object": {
"SMILES": "CC1C=CC(=O)C1",
"SMILES_relaxed": "C[C@@H]1C=CC(=O)C1",
"targets": [
3.6273000240325928,
63.619998931884766,
-6.416444778442383,
-1.172810673713684,
5.243634223937988,
757.8618774414062,
3.4190287590026855,
-8396.376953125,
-83... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.