position listlengths 3 29 | node_class listlengths 3 29 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
-0.21699999272823334,
1.3823000192642212,
-0.010700000450015068
],
[
-0.04259999841451645,
-0.010599999688565731,
0.003599999938160181
],
[
-0.4453999996185303,
-0.788100004196167,
1.239400029182434
],
[
-1.3387999534606934,
-0.7700999975204468,
0.014499... | [
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.3105998039245605,
0,
0
],
[
0,
3.4549999237060547,
0
],
[
0,
0,
2.6862001419067383
]
] | {
"object": {
"SMILES": "OC1CC1O",
"SMILES_relaxed": "O[C@@H]1C[C@@H]1O",
"targets": [
2.492500066757202,
38.43000030517578,
-6.446377277374268,
1.7469708919525146,
8.193347930908203,
370.2795104980469,
2.4598004817962646,
-7299.48486328125,
-7299.3413... |
[
[
-0.044599998742341995,
1.5703999996185303,
0.010999999940395355
],
[
1.4740999937057495,
1.2297999858856201,
-0.0066999997943639755
],
[
1.1683000326156616,
0.14429999887943268,
1.0664000511169434
],
[
0.03909999877214432,
0.016200000420212746,
0.0024000... | [
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1010000705718994,
0,
0
],
[
0,
2.734600067138672,
0
],
[
0,
0,
4.1203999519348145
]
] | {
"object": {
"SMILES": "C1C2CC1C2",
"SMILES_relaxed": "C1C2CC1C2",
"targets": [
0.00019999999494757503,
49.81999969482422,
-8.092665672302246,
2.9442718029022217,
11.036938667297363,
328.2069091796875,
3.1794872283935547,
-5310.53955078125,
-5310.4316... |
[
[
-0.061799999326467514,
1.5930999517440796,
0.024700000882148743
],
[
1.4325000047683716,
1.191100001335144,
0.013100000098347664
],
[
1.1542999744415283,
0.13750000298023224,
1.111899971961975
],
[
0.05959999933838844,
0.05040000006556511,
0.021600000560... | [
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.0273001194000244,
0,
0
],
[
0,
2.786600112915039,
0
],
[
0,
0,
3.116499900817871
]
] | {
"object": {
"SMILES": "C1C2CC1O2",
"SMILES_relaxed": "C1[C@H]2C[C@@H]1O2",
"targets": [
1.872499942779541,
42.38999938964844,
-6.400117874145508,
2.7048118114471436,
9.10492992401123,
298.4772033691406,
2.506413698196411,
-6287.71630859375,
-6287.610... |
[
[
-0.0478999987244606,
-1.2249000072479248,
-0.004100000020116568
],
[
-0.007499999832361937,
-0.02539999969303608,
0.0020000000949949026
],
[
0.02539999969303608,
1.437999963760376,
0.009499999694526196
],
[
1.3795000314712524,
1.9938000440597534,
-0.0003... | [
6,
6,
6,
6,
6,
1,
1,
1,
1
] | [
[
3.994800090789795,
0,
0
],
[
0,
5.157599925994873,
0
],
[
0,
0,
1.7502000331878662
]
] | {
"object": {
"SMILES": "C#CCC#C",
"SMILES_relaxed": "C#CCC#C",
"targets": [
0.47769999504089355,
45.220001220703125,
-7.16475772857666,
0.9387927651405334,
8.103550910949707,
470.3666076660156,
1.7762503623962402,
-5244.6162109375,
-5244.46484375,
... |
[
[
-0.021700000390410423,
-1.2161999940872192,
-0.00419999985024333
],
[
0.0012000000569969416,
-0.01720000058412552,
0.0020000000949949026
],
[
0.011699999682605267,
1.4433000087738037,
0.009700000286102295
],
[
1.3662999868392944,
2.010499954223633,
-0.00... | [
6,
6,
6,
6,
7,
1,
1,
1
] | [
[
2.9549999237060547,
0,
0
],
[
0,
4.7509002685546875,
0
],
[
0,
0,
1.7558000087738037
]
] | {
"object": {
"SMILES": "C#CCC#N",
"SMILES_relaxed": "C#CCC#N",
"targets": [
3.5924999713897705,
40.560001373291016,
-7.921234130859375,
0.30204638838768005,
8.223280906677246,
448.7392883300781,
1.4974424839019775,
-5682.8896484375,
-5682.74853515625,... |
[
[
-0.05889999866485596,
-1.1708999872207642,
-0.003700000001117587
],
[
-0.012799999676644802,
-0.01810000091791153,
0.002199999988079071
],
[
0.012000000104308128,
1.4471999406814575,
0.009700000286102295
],
[
1.37090003490448,
1.996000051498413,
-0.00030... | [
7,
6,
6,
6,
7,
1,
1
] | [
[
2.964400053024292,
0,
0
],
[
0,
3.6237998008728027,
0
],
[
0,
0,
1.7618000507354736
]
] | {
"object": {
"SMILES": "N#CCC#N",
"SMILES_relaxed": "N#CCC#N",
"targets": [
3.6958000659942627,
36.119998931884766,
-9.507658958435059,
-0.41089195013046265,
9.0994873046875,
429.09271240234375,
1.2147706747055054,
-6121.0556640625,
-6120.9248046875,
... |
[
[
0.02290000021457672,
-0.12839999794960022,
0.03680000081658363
],
[
0.039000000804662704,
1.0489000082015991,
-0.19470000267028809
],
[
1.3080999851226807,
1.9047000408172607,
-0.12880000472068787
],
[
1.329200029373169,
2.944999933242798,
-1.14489996433... | [
8,
6,
6,
6,
6,
1,
1,
1,
1
] | [
[
3.0552000999450684,
0,
0
],
[
0,
4.661799907684326,
0
],
[
0,
0,
3.6310999393463135
]
] | {
"object": {
"SMILES": "C#CCC=O",
"SMILES_relaxed": "C#CCC=O",
"targets": [
2.0710999965667725,
41.40999984741211,
-7.028701305389404,
-0.9170237183570862,
6.108956336975098,
483.1343078613281,
1.7695292234420776,
-6256.38720703125,
-6256.234375,
... |
[
[
0.00419999985024333,
-0.10570000112056732,
0.10779999941587448
],
[
0.02500000037252903,
1.0535999536514282,
-0.19220000505447388
],
[
1.3122999668121338,
1.8924000263214111,
-0.14810000360012054
],
[
1.3388999700546265,
2.9342000484466553,
-1.1668000221... | [
8,
6,
6,
6,
7,
1,
1,
1
] | [
[
3.0585999488830566,
0,
0
],
[
0,
3.8538999557495117,
0
],
[
0,
0,
2.8309998512268066
]
] | {
"object": {
"SMILES": "N#CCC=O",
"SMILES_relaxed": "N#CCC=O",
"targets": [
2.171999931335449,
36.790000915527344,
-7.804225444793701,
-1.5456067323684692,
6.2586188316345215,
464.39990234375,
1.4882994890213013,
-6694.6328125,
-6694.48974609375,
... |
[
[
0.1891999989748001,
1.3415000438690186,
0.007199999876320362
],
[
0.05660000070929527,
0.08290000259876251,
0.002199999988079071
],
[
-1.1749000549316406,
-0.5740000009536743,
0.00989999994635582
],
[
-2.4570000171661377,
-0.04190000146627426,
0.02470000... | [
7,
6,
7,
6,
8,
1,
1,
1,
1
] | [
[
4.381499767303467,
0,
0
],
[
0,
3.163800001144409,
0
],
[
0,
0,
0.04270000010728836
]
] | {
"object": {
"SMILES": "N=CNC=O",
"SMILES_relaxed": "N=CNC=O",
"targets": [
5.088399887084961,
38.79999923706055,
-6.778356075286865,
-0.5877659320831299,
6.1933112144470215,
391.0845031738281,
1.8555988073349,
-7164.2333984375,
-7164.09228515625,
... |
[
[
-0.09459999948740005,
1.2930999994277954,
0.010200000368058681
],
[
-0.018699999898672104,
0.04050000011920929,
0.002400000113993883
],
[
-1.1759999990463257,
-0.6913999915122986,
0.009399999864399433
],
[
-1.0773999691009521,
-2.0518999099731445,
0.0013... | [
7,
6,
8,
6,
8,
1,
1,
1
] | [
[
2.9240000247955322,
0,
0
],
[
0,
4.458000183105469,
0
],
[
0,
0,
0.020600000396370888
]
] | {
"object": {
"SMILES": "N=COC=O",
"SMILES_relaxed": "[NH][CH]OC=O",
"targets": [
4.233799934387207,
35.689998626708984,
-7.98382043838501,
-0.8108992576599121,
7.172921180725098,
460.7073059082031,
1.5028576850891113,
-7705.0849609375,
-7704.946289062... |
[
[
-0.2994000017642975,
-0.006000000052154064,
0.00419999985024333
],
[
-0.10220000147819519,
1.1754000186920166,
0.008299999870359898
],
[
1.1447999477386475,
1.8039000034332275,
0.00039999998989515007
],
[
2.4082999229431152,
1.2095999717712402,
-0.014000... | [
8,
6,
7,
6,
8,
1,
1,
1
] | [
[
4.107500076293945,
0,
0
],
[
0,
2.8203999996185303,
0
],
[
0,
0,
0.0414000004529953
]
] | {
"object": {
"SMILES": "O=CNC=O",
"SMILES_relaxed": "O=CNC=O",
"targets": [
5.29040002822876,
34.310001373291016,
-7.096729278564453,
-1.1319936513900757,
5.962014675140381,
372.78448486328125,
1.5157830715179443,
-7705.71435546875,
-7705.578125,
... |
[
[
-0.017899999395012856,
1.4722000360488892,
0.010200000368058681
],
[
0.0020000000949949026,
0.020999999716877937,
0.0019000000320374966
],
[
0.01850000023841858,
-1.188599944114685,
-0.004800000227987766
],
[
0.03669999912381172,
-2.549299955368042,
-0.0... | [
6,
6,
6,
6,
6,
1,
1,
1,
1
] | [
[
1.5413000583648682,
0,
0
],
[
0,
6.6996002197265625,
0
],
[
0,
0,
1.7700999975204468
]
] | {
"object": {
"SMILES": "C#CC#CC",
"SMILES_relaxed": "C#CC#CC",
"targets": [
1.188099980354309,
54.540000915527344,
-6.585155487060547,
-0.23129679262638092,
6.353858470916748,
576.5936279296875,
1.787461519241333,
-5245.33349609375,
-5245.17578125,
... |
[
[
-0.017899999395012856,
1.469599962234497,
0.010099999606609344
],
[
0.002099999925121665,
0.02019999921321869,
0.0020000000949949026
],
[
0.01850000023841858,
-1.1872999668121338,
-0.004600000102072954
],
[
0.03669999912381172,
-2.5522000789642334,
-0.01... | [
6,
6,
6,
6,
7,
1,
1,
1
] | [
[
1.5434999465942383,
0,
0
],
[
0,
5.586899757385254,
0
],
[
0,
0,
1.7725999355316162
]
] | {
"object": {
"SMILES": "CC#CC#N",
"SMILES_relaxed": "CC#CC#N",
"targets": [
5.1545000076293945,
47.81999969482422,
-7.8123884201049805,
-1.0258692502975464,
6.786519527435303,
553.2094116210938,
1.5120278596878052,
-5683.458984375,
-5683.3125,
-... |
[
[
-0.0005000000237487257,
1.4746999740600586,
0.010099999606609344
],
[
-0.0035000001080334187,
0.023000000044703484,
0.002300000051036477
],
[
-0.024700000882148743,
-1.184399962425232,
-0.004000000189989805
],
[
-0.004999999888241291,
-2.6236000061035156,
... | [
6,
6,
6,
6,
8,
1,
1,
1,
1
] | [
[
2.0089001655578613,
0,
0
],
[
0,
5.200500011444092,
0
],
[
0,
0,
1.7670999765396118
]
] | {
"object": {
"SMILES": "CC#CC=O",
"SMILES_relaxed": "CC#CC=O",
"targets": [
3.7829999923706055,
45.66999816894531,
-7.189248085021973,
-1.6109139919281006,
5.581055164337158,
568.784912109375,
1.7832164764404297,
-6256.671875,
-6256.50634765625,
... |
[
[
-0.013299999758601189,
1.454200029373169,
-0.009399999864399433
],
[
-0.018799999728798866,
-0.0005000000237487257,
0.027300000190734863
],
[
-0.03099999949336052,
-1.2034000158309937,
0.054499998688697815
],
[
-0.02239999920129776,
-2.6594998836517334,
... | [
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
2.084399938583374,
0,
0
],
[
0,
6.003000259399414,
0
],
[
0,
0,
1.7771000862121582
]
] | {
"object": {
"SMILES": "CC#CCO",
"SMILES_relaxed": "CC#CCO",
"targets": [
1.2486000061035156,
46.91999816894531,
-6.587876319885254,
1.0013790130615234,
7.589255332946777,
613.8892211914062,
2.422792911529541,
-6288.861328125,
-6288.67919921875,
... |
[
[
-0.17309999465942383,
1.5338000059127808,
0.04529999941587448
],
[
0.15150000154972076,
0.031599998474121094,
-0.0471000000834465
],
[
0.8057000041007996,
-0.4878000020980835,
1.149899959564209
],
[
1.3443000316619873,
-0.8930000066757202,
2.147900104522... | [
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.8285000324249268,
0,
0
],
[
0,
4.309700012207031,
0
],
[
0,
0,
5.014400005340576
]
] | {
"object": {
"SMILES": "CC#CCC",
"SMILES_relaxed": "CC#CCC",
"targets": [
0.07800000160932541,
53.93000030517578,
-6.533453464508057,
1.7170385122299194,
8.253212928771973,
652.481201171875,
3.068382978439331,
-5311.57373046875,
-5311.38720703125,
... |
[
[
-0.04270000010728836,
1.3783999681472778,
-0.0414000004529953
],
[
-0.0026000000070780516,
-0.007499999832361937,
0.2720000147819519
],
[
-1.1541999578475952,
-0.680899977684021,
0.07569999992847443
],
[
-1.2288000583648682,
-1.9113999605178833,
0.320899... | [
6,
8,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.238900184631348,
0,
0
],
[
0,
5.287499904632568,
0
],
[
0,
0,
2.114300012588501
]
] | {
"object": {
"SMILES": "CN=COC",
"SMILES_relaxed": "CN=COC",
"targets": [
2.90910005569458,
46.779998779296875,
-6.751144886016846,
0.6830058097839355,
7.434150695800781,
567.5460205078125,
2.751343011856079,
-6759.18017578125,
-6759.00390625,
-... |
[
[
-0.026499999687075615,
1.554800033569336,
-0.0020000000949949026
],
[
0.000699999975040555,
0.02539999969303608,
0.0007999999797903001
],
[
0.7365999817848206,
-0.5443000197410583,
1.2312999963760376
],
[
0.7735999822616577,
-2.001300096511841,
1.2534999... | [
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.782599925994873,
0,
0
],
[
0,
6.235000133514404,
0
],
[
0,
0,
3.052500009536743
]
] | {
"object": {
"SMILES": "C#CCCC",
"SMILES_relaxed": "C#CCCC",
"targets": [
0.7752000093460083,
51.470001220703125,
-7.036864280700684,
1.5864237546920776,
8.62328815460205,
593.0140991210938,
3.0677027702331543,
-5311.2880859375,
-5311.115234375,
... |
[
[
-0.003800000064074993,
1.548699975013733,
0.010300000198185444
],
[
0.004699999932199717,
0.01940000057220459,
0.002199999988079071
],
[
-1.4242000579833984,
-0.5616000294685364,
0.01269999984651804
],
[
-1.4407999515533447,
-2.022599935531616,
0.0048000... | [
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.000499963760376,
0,
0
],
[
0,
5.126999855041504,
0
],
[
0,
0,
1.7841999530792236
]
] | {
"object": {
"SMILES": "CCCC#N",
"SMILES_relaxed": "CCCC#N",
"targets": [
4.0640997886657715,
46.619998931884766,
-8.666826248168945,
0.9932155609130859,
9.660041809082031,
569.5064697265625,
2.7919700145721436,
-5749.63427734375,
-5749.47216796875,
... |
[
[
-0.03519999980926514,
1.4671000242233276,
0.014800000004470348
],
[
0.04490000009536743,
0.011699999682605267,
-0.01759999990463257
],
[
0.6969000101089478,
-0.5315999984741211,
1.1663000583648682
],
[
0.7196999788284302,
-1.9967999458312988,
1.134799957... | [
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
2.6168999671936035,
0,
0
],
[
0,
5.040499687194824,
0
],
[
0,
0,
2.9867000579833984
]
] | {
"object": {
"SMILES": "CNCC#N",
"SMILES_relaxed": "CNCC#N",
"targets": [
4.146900177001953,
43.52000045776367,
-6.775634765625,
0.5659968256950378,
7.341631889343262,
535.2152099609375,
2.4856512546539307,
-6185.82177734375,
-6185.66357421875,
... |
[
[
-0.00989999994635582,
1.4010000228881836,
0.001500000013038516
],
[
-0.016100000590085983,
-0.007600000128149986,
0.03480000048875809
],
[
0.6269999742507935,
-0.5656999945640564,
-1.0931999683380127
],
[
0.599399983882904,
-2.0204999446868896,
-1.017099... | [
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
2.2107999324798584,
0,
0
],
[
0,
6.088099956512451,
0
],
[
0,
0,
2.9247000217437744
]
] | {
"object": {
"SMILES": "C#CCOC",
"SMILES_relaxed": "C#CCOC",
"targets": [
1.3623000383377075,
45.040000915527344,
-6.979720592498779,
0.8816488981246948,
7.8613691329956055,
532.43017578125,
2.4145750999450684,
-6288.33935546875,
-6288.1728515625,
... |
[
[
-0.013000000268220901,
1.389299988746643,
0.010499999858438969
],
[
-0.006500000134110451,
-0.024000000208616257,
-0.011099999770522118
],
[
0.65829998254776,
-0.5651000142097473,
1.100600004196167
],
[
0.6322000026702881,
-2.028700113296509,
1.016800045... | [
6,
8,
6,
6,
7,
1,
1,
1,
1,
1
] | [
[
2.256200075149536,
0,
0
],
[
0,
4.9822001457214355,
0
],
[
0,
0,
2.93149995803833
]
] | {
"object": {
"SMILES": "COCC#N",
"SMILES_relaxed": "COCC#N",
"targets": [
4.54449987411499,
40.220001220703125,
-7.779735088348389,
0.2176910936832428,
7.997426509857178,
509.5881042480469,
2.1353862285614014,
-6726.60009765625,
-6726.443359375,
... |
[
[
-0.07590000331401825,
1.4384000301361084,
0.010300000198185444
],
[
0.0348999984562397,
0.025800000876188278,
0.0017000000225380063
],
[
-1.3932000398635864,
-0.5314000248908997,
0.012400000356137753
],
[
-1.4219000339508057,
-1.9872000217437744,
0.00499... | [
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
2.7375998497009277,
0,
0
],
[
0,
6.061700344085693,
0
],
[
0,
0,
1.7908999919891357
]
] | {
"object": {
"SMILES": "C#CCCO",
"SMILES_relaxed": "C#CCCO",
"targets": [
1.38919997215271,
44.04999923706055,
-7.140267848968506,
1.4939050674438477,
8.636894226074219,
542.7423706054688,
2.4307658672332764,
-6288.72265625,
-6288.55615234375,
-... |
[
[
-0.0794999971985817,
1.4306999444961548,
0.010400000028312206
],
[
0.04309999942779541,
0.02239999920129776,
0.0015999999595806003
],
[
-1.3890999555587769,
-0.5277000069618225,
0.012400000356137753
],
[
-1.4205000400543213,
-1.986299991607666,
0.0046999... | [
8,
6,
6,
6,
7,
1,
1,
1,
1,
1
] | [
[
2.730299949645996,
0,
0
],
[
0,
4.954999923706055,
0
],
[
0,
0,
1.7939999103546143
]
] | {
"object": {
"SMILES": "N#CCCO",
"SMILES_relaxed": "N#CCCO",
"targets": [
3.7158000469207764,
39.40999984741211,
-7.9293975830078125,
0.8789277076721191,
8.80832576751709,
519.452880859375,
2.15092396736145,
-6727.0478515625,
-6726.89013671875,
... |
[
[
0.011300000362098217,
1.562600016593933,
-0.1080000028014183
],
[
-0.01720000058412552,
0.03310000151395798,
-0.15970000624656677
],
[
-1.3779000043869019,
-0.5494999885559082,
0.2621999979019165
],
[
-1.357300043106079,
-2.059299945831299,
0.30820000171... | [
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1663999557495117,
0,
0
],
[
0,
4.77869987487793,
0
],
[
0,
0,
2.4488000869750977
]
] | {
"object": {
"SMILES": "CCCC=O",
"SMILES_relaxed": "CCCC=O",
"targets": [
2.755199909210205,
47.029998779296875,
-6.7674713134765625,
-0.5306220054626465,
6.236849784851074,
599.5103149414062,
3.0666415691375732,
-6322.9365234375,
-6322.763671875,
... |
[
[
-0.04100000113248825,
1.441499948501587,
-0.21570000052452087
],
[
0.03790000081062317,
0.027899999171495438,
0.36340001225471497
],
[
-1.2615000009536743,
-0.6233999729156494,
0.4440999925136566
],
[
-1.6098999977111816,
-1.6928999423980713,
-0.32039999... | [
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6059999465942383,
0,
0
],
[
0,
4.336600303649902,
0
],
[
0,
0,
2.5924999713897705
]
] | {
"object": {
"SMILES": "CCNC=O",
"SMILES_relaxed": "CCNC=O",
"targets": [
3.694000005722046,
43.880001068115234,
-6.8001251220703125,
0.9115814566612244,
7.711706638336182,
490.7040100097656,
2.79447340965271,
-6760.28955078125,
-6760.12451171875,
... |
[
[
-0.04699999839067459,
1.3568999767303467,
0.15620000660419464
],
[
0.25369998812675476,
-0.06629999727010727,
-0.2865999937057495
],
[
1.1660000085830688,
-0.6949999928474426,
0.6259999871253967
],
[
0.6881999969482422,
-1.6480000019073486,
1.44519996643... | [
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
2.0490000247955322,
0,
0
],
[
0,
4.132299900054932,
0
],
[
0,
0,
3.5261998176574707
]
] | {
"object": {
"SMILES": "CCOC=O",
"SMILES_relaxed": "CCOC=O",
"targets": [
4.042500019073486,
40.47999954223633,
-7.559322834014893,
0.24762362241744995,
7.804225444793701,
510.91241455078125,
2.444453239440918,
-7301.02880859375,
-7300.869140625,
... |
[
[
0.09350000321865082,
1.4110000133514404,
0.05869999900460243
],
[
0.06700000166893005,
0.0020000000949949026,
0.04639999940991402
],
[
0.44999998807907104,
-0.5483999848365784,
-1.1855000257492065
],
[
0.3808000087738037,
-2.0615999698638916,
-1.07099997... | [
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
2.0725998878479004,
0,
0
],
[
0,
4.648099899291992,
0
],
[
0,
0,
3.0637001991271973
]
] | {
"object": {
"SMILES": "COCC=O",
"SMILES_relaxed": "COCC=O",
"targets": [
2.7959001064300537,
40.040000915527344,
-7.012373924255371,
-0.7673611044883728,
6.2450127601623535,
546.3931884765625,
2.4067654609680176,
-7300.0869140625,
-7299.91748046875,
... |
[
[
0.1525000035762787,
1.405900001525879,
-0.21770000457763672
],
[
0.09889999777078629,
0.00930000003427267,
-0.00039999998989515007
],
[
-1.3458000421524048,
-0.5151000022888184,
0.10339999943971634
],
[
-1.395900011062622,
-2.0250000953674316,
0.10429999... | [
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
2.5611000061035156,
0,
0
],
[
0,
4.544500350952148,
0
],
[
0,
0,
1.8780999183654785
]
] | {
"object": {
"SMILES": "O=CCCO",
"SMILES_relaxed": "O=CCCO",
"targets": [
1.4228999614715576,
39.91999816894531,
-6.9008073806762695,
-0.7755244970321655,
6.122561454772949,
550.4468994140625,
2.4340312480926514,
-7300.3427734375,
-7300.17822265625,
... |
[
[
-0.040699999779462814,
1.56659996509552,
0.048700001090765
],
[
0.0017000000225380063,
0.03689999878406525,
0.0020000000949949026
],
[
0.710099995136261,
-0.5095999836921692,
-1.2422000169754028
],
[
0.758400022983551,
-2.0401999950408936,
-1.29879999160... | [
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.526400089263916,
0,
0
],
[
0,
5.660399913787842,
0
],
[
0,
0,
4.4070000648498535
]
] | {
"object": {
"SMILES": "CCCCC",
"SMILES_relaxed": "CCCCC",
"targets": [
0.06030000001192093,
56.79999923706055,
-8.449134826660156,
2.5170531272888184,
10.966188430786133,
721.0614013671875,
4.357576847076416,
-5377.77001953125,
-5377.5771484375,
... |
[
[
-0.011599999852478504,
1.5437999963760376,
0.010499999858438969
],
[
-0.01510000042617321,
0.01269999984651804,
0.002300000051036477
],
[
-1.42739999294281,
-0.5799000263214111,
0.012600000016391277
],
[
-1.436400055885315,
-2.102299928665161,
0.00449999... | [
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.8041000366210938,
0,
0
],
[
0,
5.441999912261963,
0
],
[
0,
0,
1.7903000116348267
]
] | {
"object": {
"SMILES": "CCCCO",
"SMILES_relaxed": "CCCCO",
"targets": [
1.381500005722046,
49.630001068115234,
-7.115777492523193,
2.2122855186462402,
9.328063011169434,
669.01220703125,
3.720395088195801,
-6355.20166015625,
-6355.0146484375,
-6... |
[
[
-0.03310000151395798,
1.5200999975204468,
-0.013199999928474426
],
[
0.019300000742077827,
-0.008999999612569809,
0.028999999165534973
],
[
0.7505999803543091,
-0.5331000089645386,
1.257099986076355
],
[
0.7540000081062317,
-1.943600058555603,
1.21850001... | [
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.464200019836426,
0,
0
],
[
0,
5.559800148010254,
0
],
[
0,
0,
4.176700115203857
]
] | {
"object": {
"SMILES": "CCCOC",
"SMILES_relaxed": "CCCOC",
"targets": [
0.9754999876022339,
50.27000045776367,
-6.802846431732178,
2.5197744369506836,
9.322620391845703,
647.69189453125,
3.7094831466674805,
-6355.013671875,
-6354.82666015625,
-6... |
[
[
-0.0013000000035390258,
1.5094000101089478,
-0.0210999995470047
],
[
0.014700000174343586,
-0.009999999776482582,
-0.018300000578165054
],
[
0.675599992275238,
-0.4571000039577484,
-1.1825000047683716
],
[
0.7457000017166138,
-1.8632999658584595,
-1.2797... | [
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.5002999305725098,
0,
0
],
[
0,
5.2170000076293945,
0
],
[
0,
0,
4.313499927520752
]
] | {
"object": {
"SMILES": "CCOCC",
"SMILES_relaxed": "CCOCC",
"targets": [
0.9301000237464905,
50.619998931884766,
-6.756587028503418,
2.5333800315856934,
9.289966583251953,
631.081787109375,
3.7048845291137695,
-6355.16162109375,
-6354.97509765625,
... |
[
[
0.03480000048875809,
1.2913999557495117,
0.12470000237226486
],
[
-0.012500000186264515,
-0.11060000211000443,
0.0035000001080334187
],
[
-1.3281999826431274,
-0.6320000290870667,
-0.012799999676644802
],
[
-1.1966999769210815,
-2.1468000411987305,
0.006... | [
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.278200149536133,
0,
0
],
[
0,
4.394199848175049,
0
],
[
0,
0,
2.1233999729156494
]
] | {
"object": {
"SMILES": "COCCO",
"SMILES_relaxed": "COCCO",
"targets": [
2.201900005340576,
42.9900016784668,
-7.102171897888184,
2.2340545654296875,
9.336226463317871,
522.4180908203125,
3.0902066230773926,
-7332.5234375,
-7332.3525390625,
-7332... |
[
[
-0.08889999985694885,
1.426300048828125,
0.010400000028312206
],
[
0.014299999922513962,
0.010599999688565731,
0.0019000000320374966
],
[
-1.3978999853134155,
-0.5580000281333923,
0.012400000356137753
],
[
-1.4219000339508057,
-2.080199956893921,
0.00449... | [
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6030001640319824,
0,
0
],
[
0,
5.245100021362305,
0
],
[
0,
0,
1.7920000553131104
]
] | {
"object": {
"SMILES": "OCCCO",
"SMILES_relaxed": "OCCCO",
"targets": [
2.719099998474121,
42.52000045776367,
-7.094007968902588,
2.1197669506073,
9.213775634765625,
618.03759765625,
3.0814716815948486,
-7332.60888671875,
-7332.42724609375,
-733... |
[
[
0.0026000000070780516,
-1.190999984741211,
-0.014499999582767487
],
[
0.007000000216066837,
0.012000000104308128,
0.00559999980032444
],
[
0.00989999994635582,
1.445199966430664,
0.028300000354647636
],
[
0.4927000105381012,
2.1891000270843506,
1.2638000... | [
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.0439000129699707,
0,
0
],
[
0,
5.369999885559082,
0
],
[
0,
0,
2.666599988937378
]
] | {
"object": {
"SMILES": "C#CC1CC1",
"SMILES_relaxed": "C#CC1CC1",
"targets": [
0.8634999990463257,
48.650001525878906,
-6.598761081695557,
1.3687326908111572,
7.967494010925293,
429.6736145019531,
2.462766408920288,
-5278.0107421875,
-5277.8701171875,
... |
[
[
0.01640000008046627,
-1.1825000047683716,
-0.013299999758601189
],
[
-0.0013000000035390258,
0.019899999722838402,
0.023099999874830246
],
[
-0.010300000198185444,
1.4551000595092773,
0.043699998408555984
],
[
0.5091000199317932,
2.1826999187469482,
1.24... | [
6,
6,
6,
6,
7,
1,
1,
1,
1,
1
] | [
[
2.8422999382019043,
0,
0
],
[
0,
5.372799873352051,
0
],
[
0,
0,
2.6034998893737793
]
] | {
"object": {
"SMILES": "C#CC1CN1",
"SMILES_relaxed": "C#C[C@H]1CN1",
"targets": [
1.2762999534606934,
45.220001220703125,
-6.590597629547119,
0.876206636428833,
7.466804027557373,
408.3612976074219,
2.1605567932128906,
-5714.43359375,
-5714.2973632812... |
[
[
0.01720000058412552,
-1.186400055885315,
-0.03290000185370445
],
[
0.019300000742077827,
0.014000000432133675,
0.022700000554323196
],
[
-0.010700000450015068,
1.4510999917984009,
0.07029999792575836
],
[
0.5220000147819519,
2.199199914932251,
1.22650003... | [
6,
6,
6,
6,
8,
1,
1,
1,
1
] | [
[
2.0476999282836914,
0,
0
],
[
0,
5.413800239562988,
0
],
[
0,
0,
2.5720999240875244
]
] | {
"object": {
"SMILES": "C#CC1CO1",
"SMILES_relaxed": "C#C[C@H]1CO1",
"targets": [
1.701300024986267,
41.38999938964844,
-7.211016654968262,
0.5142951607704163,
7.725312232971191,
397.83880615234375,
1.8086591958999634,
-6255.34228515625,
-6255.2089843... |
[
[
0.004600000102072954,
-1.1402000188827515,
-0.012900000438094139
],
[
0.0035000001080334187,
0.016699999570846558,
0.0035000001080334187
],
[
0.004699999932199717,
1.4526000022888184,
0.02500000037252903
],
[
0.4966999888420105,
2.182300090789795,
1.2648... | [
7,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | [
[
3.0500001907348633,
0,
0
],
[
0,
4.249000072479248,
0
],
[
0,
0,
2.6645002365112305
]
] | {
"object": {
"SMILES": "N#CC1CC1",
"SMILES_relaxed": "N#CC1CC1",
"targets": [
4.196599960327148,
43.5,
-7.975656986236572,
0.7864090204238892,
8.762065887451172,
407.3681945800781,
2.1878769397735596,
-5716.3359375,
-5716.2060546875,
-5716.18017... |
[
[
0.040300000458955765,
-1.1339999437332153,
-0.008500000461935997
],
[
0.011599999852478504,
0.022199999541044235,
0.017500000074505806
],
[
-0.0066999997943639755,
1.4625999927520752,
0.03400000184774399
],
[
0.5109000205993652,
2.1731998920440674,
1.243... | [
7,
6,
6,
6,
7,
1,
1,
1,
1
] | [
[
2.856799840927124,
0,
0
],
[
0,
4.245800018310547,
0
],
[
0,
0,
2.6126999855041504
]
] | {
"object": {
"SMILES": "N#CC1CN1",
"SMILES_relaxed": "N#C[C@H]1CN1",
"targets": [
2.8376998901367188,
40.209999084472656,
-7.551159858703613,
0.20680654048919678,
7.7579665184021,
386.5556945800781,
1.8809869289398193,
-6152.6904296875,
-6152.56445312... |
[
[
0.010099999606609344,
-1.1375000476837158,
-0.0333000011742115
],
[
0.013000000268220901,
0.017100000753998756,
0.012199999764561653
],
[
-0.015699999406933784,
1.4636000394821167,
0.06109999865293503
],
[
0.5235999822616577,
2.1851000785827637,
1.230299... | [
7,
6,
6,
6,
8,
1,
1,
1
] | [
[
2.054299831390381,
0,
0
],
[
0,
4.289400100708008,
0
],
[
0,
0,
2.5771000385284424
]
] | {
"object": {
"SMILES": "N#CC1CO1",
"SMILES_relaxed": "N#C[C@H]1CO1",
"targets": [
3.6533000469207764,
36.45000076293945,
-8.372943878173828,
-0.19592197239398956,
8.174300193786621,
376.0874938964844,
1.5276199579238892,
-6693.54833984375,
-6693.42480... |
[
[
-0.07559999823570251,
0.02319999970495701,
-0.2304999977350235
],
[
0.04270000010728836,
1.1720000505447388,
0.11479999870061874
],
[
1.2992000579833984,
1.9499000310897827,
0.07720000296831131
],
[
1.2041000127792358,
3.4414000511169434,
-0.218899995088... | [
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.367799758911133,
0,
0
],
[
0,
3.8408000469207764,
0
],
[
0,
0,
2.7576000690460205
]
] | {
"object": {
"SMILES": "O=CC1CC1",
"SMILES_relaxed": "O=CC1CC1",
"targets": [
3.1470000743865967,
44.099998474121094,
-6.7647504806518555,
-0.4272187352180481,
6.337531566619873,
436.25860595703125,
2.4676101207733154,
-6289.77978515625,
-6289.6425781... |
[
[
-0.10679999738931656,
0.2689000070095062,
0.6057999730110168
],
[
0.10930000245571136,
1.1676000356674194,
-0.17489999532699585
],
[
1.279099941253662,
2.078200101852417,
-0.058800000697374344
],
[
1.496399998664856,
2.7014000415802,
1.292799949645996
... | [
8,
6,
6,
6,
7,
1,
1,
1,
1,
1
] | [
[
2.953199863433838,
0,
0
],
[
0,
3.4292001724243164,
0
],
[
0,
0,
3.095099925994873
]
] | {
"object": {
"SMILES": "O=CC1CN1",
"SMILES_relaxed": "O=C[C@H]1CN1",
"targets": [
2.0299999713897705,
40.189998626708984,
-7.181085109710693,
-1.03675377368927,
6.1443305015563965,
363.356689453125,
2.1738359928131104,
-6726.228515625,
-6726.097167968... |
[
[
-0.29760000109672546,
0.29109999537467957,
-0.6541000008583069
],
[
0.22360000014305115,
0.8593000173568726,
0.26969999074935913
],
[
1.4400999546051025,
1.715999960899353,
0.14509999752044678
],
[
1.503600001335144,
2.9697000980377197,
0.928099989891052... | [
8,
6,
6,
6,
8,
1,
1,
1,
1
] | [
[
2.5225000381469727,
0,
0
],
[
0,
3.5018999576568604,
0
],
[
0,
0,
2.35509991645813
]
] | {
"object": {
"SMILES": "O=CC1CO1",
"SMILES_relaxed": "O=C[C@H]1CO1",
"targets": [
2.3951001167297363,
36.79999923706055,
-7.172921180725098,
-1.1374359130859375,
6.032763957977295,
402.0419006347656,
1.8086047172546387,
-7267.08154296875,
-7266.949707... |
[
[
0.11869999766349792,
0.05829999968409538,
-0.23989999294281006
],
[
0.09229999780654907,
1.2269999980926514,
0.05559999868273735
],
[
1.170300006866455,
1.9456000328063965,
0.5475000143051147
],
[
2.5139000415802,
1.8187999725341797,
0.03709999844431877
... | [
8,
6,
7,
6,
6,
1,
1,
1,
1,
1
] | [
[
4.127399921417236,
0,
0
],
[
0,
3.88919997215271,
0
],
[
0,
0,
1.868399977684021
]
] | {
"object": {
"SMILES": "O=CN1CC1",
"SMILES_relaxed": "O=CN1CC1",
"targets": [
3.251699924468994,
40.77000045776367,
-6.952508926391602,
-0.035374801605939865,
6.917134761810303,
383.6012878417969,
2.1658902168273926,
-6726.451171875,
-6726.31787109375... |
[
[
0.15230000019073486,
1.479200005531311,
0.10849999636411667
],
[
-0.1648000031709671,
-0.0017999999690800905,
-0.12770000100135803
],
[
0.5825999975204468,
-0.5866000056266785,
-1.3080999851226807
],
[
1.9882999658584595,
-1.1079000234603882,
-1.13890004... | [
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9535999298095703,
0,
0
],
[
0,
4.773099899291992,
0
],
[
0,
0,
3.3308000564575195
]
] | {
"object": {
"SMILES": "CCC1CC1",
"SMILES_relaxed": "CCC1CC1",
"targets": [
0.0949999988079071,
52.900001525878906,
-7.409660339355469,
2.683042526245117,
10.092702865600586,
514.3052978515625,
3.747688055038452,
-5344.4609375,
-5344.2998046875,
... |
[
[
0.15549999475479126,
1.4717999696731567,
-0.07039999961853027
],
[
-0.19220000505447388,
-0.009700000286102295,
0.11599999666213989
],
[
0.48559999465942383,
-0.6068999767303467,
1.3250000476837158
],
[
0.9898999929428101,
-1.9845999479293823,
1.35259997... | [
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1631999015808105,
0,
0
],
[
0,
4.680999755859375,
0
],
[
0,
0,
3.256500005722046
]
] | {
"object": {
"SMILES": "CCC1CO1",
"SMILES_relaxed": "CC[C@H]1CO1",
"targets": [
1.7467999458312988,
45.95000076293945,
-7.137547016143799,
2.6558310985565186,
9.793377876281738,
471.30938720703125,
3.098315715789795,
-6321.9716796875,
-6321.8168945312... |
[
[
0.1817999929189682,
1.4736000299453735,
0.0737999975681305
],
[
-0.19179999828338623,
0.004000000189989805,
-0.09700000286102295
],
[
0.49959999322891235,
-0.578499972820282,
-1.243499994277954
],
[
1.81659996509552,
-1.1477999687194824,
-0.9778000116348... | [
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.840399980545044,
0,
0
],
[
0,
4.619199752807617,
0
],
[
0,
0,
3.115799903869629
]
] | {
"object": {
"SMILES": "CCN1CC1",
"SMILES_relaxed": "CCN1CC1",
"targets": [
1.0616999864578247,
50.06999969482422,
-6.255897521972656,
2.5850815773010254,
8.84097957611084,
474.3399963378906,
3.4295599460601807,
-5780.767578125,
-5780.61181640625,
... |
[
[
-0.2533000111579895,
1.2135000228881836,
0.11580000072717667
],
[
0.5103999972343445,
0.05420000106096268,
-0.14550000429153442
],
[
0.9521999955177307,
-0.5746999979019165,
1.0148999691009521
],
[
0.03269999846816063,
-1.534500002861023,
1.7288999557495... | [
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.224400043487549,
0,
0
],
[
0,
4.474800109863281,
0
],
[
0,
0,
3.6610000133514404
]
] | {
"object": {
"SMILES": "COC1CC1",
"SMILES_relaxed": "COC1CC1",
"targets": [
1.0906000137329102,
46.290000915527344,
-6.639578342437744,
2.5986874103546143,
9.238265991210938,
452.043212890625,
3.0946147441864014,
-6321.67822265625,
-6321.5244140625,
... |
[
[
-0.044599998742341995,
1.30840003490448,
-0.44749999046325684
],
[
-0.006000000052154064,
-0.00019999999494757503,
0.1071000024676323
],
[
-1.3968000411987305,
-0.5723000168800354,
0.0812000036239624
],
[
-1.9221999645233154,
-1.2110999822616577,
-1.1772... | [
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.789299964904785,
0,
0
],
[
0,
4.397600173950195,
0
],
[
0,
0,
3.1775999069213867
]
] | {
"object": {
"SMILES": "OCC1CC1",
"SMILES_relaxed": "OCC1CC1",
"targets": [
1.320099949836731,
46.0099983215332,
-7.077681541442871,
2.1496996879577637,
9.224658966064453,
468.6228942871094,
3.1102614402770996,
-6321.88427734375,
-6321.72900390625,
... |
[
[
-0.025499999523162842,
1.2790000438690186,
0.46230000257492065
],
[
0.00039999998989515007,
-0.00860000029206276,
-0.13619999587535858
],
[
-1.3946000337600708,
-0.5712000131607056,
-0.11190000176429749
],
[
-1.5889999866485596,
-2.035099983215332,
0.032... | [
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.2677998542785645,
0,
0
],
[
0,
4.340199947357178,
0
],
[
0,
0,
3.0283000469207764
]
] | {
"object": {
"SMILES": "OCC1CN1",
"SMILES_relaxed": "OC[C@H]1CN1",
"targets": [
2.939500093460083,
42.63999938964844,
-6.628693580627441,
1.8422107696533203,
8.470904350280762,
445.0397033691406,
2.805711507797241,
-6758.33837890625,
-6758.1875,
... |
[
[
0.10159999877214432,
1.3183000087738037,
0.24979999661445618
],
[
0.06560000032186508,
-0.01640000008046627,
-0.22280000150203705
],
[
-1.3417999744415283,
-0.5555999875068665,
-0.2433999925851822
],
[
-1.6519999504089355,
-1.9362000226974487,
0.14300000... | [
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.2435998916625977,
0,
0
],
[
0,
3.9323999881744385,
0
],
[
0,
0,
2.363800048828125
]
] | {
"object": {
"SMILES": "OCC1CO1",
"SMILES_relaxed": "OC[C@H]1CO1",
"targets": [
1.7821999788284302,
38.70000076293945,
-7.186526775360107,
2.1143245697021484,
9.300851821899414,
424.2869873046875,
2.469052314758301,
-7299.421875,
-7299.27734375,
... |
[
[
0.04740000143647194,
1.488700032234192,
-0.22619999945163727
],
[
1.4642000198364258,
1.9427000284194946,
0.21660000085830688
],
[
2.1905999183654785,
0.6355000138282776,
0.43369999527931213
],
[
1.361299991607666,
-0.40639999508857727,
0.436100006103515... | [
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.006100177764893,
0,
0
],
[
0,
4.020500183105469,
0
],
[
0,
0,
2.4702999591827393
]
] | {
"object": {
"SMILES": "C1=CCCC1",
"SMILES_relaxed": "C1=CCCC1",
"targets": [
0.1412999927997589,
50.34000015258789,
-6.353858470916748,
0.8843700289726257,
7.240949630737305,
375.5096130371094,
3.169337272644043,
-5312.3720703125,
-5312.2451171875,
... |
[
[
-0.012500000186264515,
1.42330002784729,
-0.06589999794960022
],
[
1.496999979019165,
1.7592999935150146,
0.0625
],
[
2.1373000144958496,
0.48030000925064087,
0.4259999990463257
],
[
1.1993000507354736,
-0.36739999055862427,
0.48500001430511475
],
[
... | [
6,
6,
7,
6,
8,
1,
1,
1,
1,
1
] | [
[
2.781100034713745,
0,
0
],
[
0,
3.9240000247955322,
0
],
[
0,
0,
1.9083000421524048
]
] | {
"object": {
"SMILES": "C1=NCCO1",
"SMILES_relaxed": "C1=NCCO1",
"targets": [
1.6298999786376953,
38.70000076293945,
-6.745702266693115,
0.6557943820953369,
7.4014973640441895,
315.6278991699219,
2.2253201007843018,
-6727.06396484375,
-6726.9477539062... |
[
[
-0.03009999915957451,
1.5109000205993652,
0.094200000166893
],
[
1.2825000286102295,
1.9341000318527222,
-0.26669999957084656
],
[
2.091399908065796,
0.8059999942779541,
-0.5916000008583069
],
[
1.1957000494003296,
-0.38749998807907104,
-0.41200000047683... | [
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.8411002159118652,
0,
0
],
[
0,
3.380199909210205,
0
],
[
0,
0,
2.739300012588501
]
] | {
"object": {
"SMILES": "C1=CCOC1",
"SMILES_relaxed": "C1=CCOC1",
"targets": [
1.5714999437332153,
43.72999954223633,
-6.266781806945801,
0.5115740299224854,
6.778356075286865,
336.00140380859375,
2.5093793869018555,
-6289.7099609375,
-6289.587890625,
... |
[
[
-0.019999999552965164,
1.544800043106079,
0.013500000350177288
],
[
1.462399959564209,
1.9874000549316406,
-0.006300000008195639
],
[
2.22189998626709,
0.7930999994277954,
0.5927000045776367
],
[
1.495300054550171,
-0.41690000891685486,
-0.01579999923706... | [
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.8733999729156494,
0,
0
],
[
0,
4.275599956512451,
0
],
[
0,
0,
2.73330020904541
]
] | {
"object": {
"SMILES": "C1CCCC1",
"SMILES_relaxed": "C1CCCC1",
"targets": [
0.0010000000474974513,
52,
-8.375664710998535,
2.2966408729553223,
10.6723051071167,
414.0869140625,
3.818192720413208,
-5345.20947265625,
-5345.0673828125,
-5345.041992... |
[
[
-0.02019999921321869,
1.5405000448226929,
-0.11840000003576279
],
[
1.4544999599456787,
1.965399980545044,
0.1225999966263771
],
[
2.1703999042510986,
0.6244999766349792,
0.39489999413490295
],
[
1.36080002784729,
-0.3747999966144562,
-0.2037000060081482... | [
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.8838000297546387,
0,
0
],
[
0,
3.194999933242798,
0
],
[
0,
0,
2.6089000701904297
]
] | {
"object": {
"SMILES": "C1CCOC1",
"SMILES_relaxed": "C1CCOC1",
"targets": [
1.465000033378601,
45.060001373291016,
-6.745702266693115,
2.2449393272399902,
8.990641593933105,
374.1438903808594,
3.1741809844970703,
-6322.61328125,
-6322.47900390625,
... |
[
[
0.007799999788403511,
1.3949999809265137,
-0.04600000008940697
],
[
1.4694000482559204,
1.875,
0.11829999834299088
],
[
2.2207999229431152,
0.6703000068664551,
0.25429999828338623
],
[
1.3335000276565552,
-0.39739999175071716,
0.0032999999821186066
],
... | [
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
2.9268999099731445,
0,
0
],
[
0,
3.7358999252319336,
0
],
[
0,
0,
2.1142001152038574
]
] | {
"object": {
"SMILES": "C1COCO1",
"SMILES_relaxed": "C1COCO1",
"targets": [
1.3481999635696411,
38.20000076293945,
-6.998768329620361,
2.3537847995758057,
9.352553367614746,
333.7969970703125,
2.522413969039917,
-7300.10009765625,
-7299.9716796875,
... |
[
[
0.0215000007301569,
1.4594000577926636,
0.10040000081062317
],
[
1.3350000381469727,
0.748199999332428,
-0.06780000030994415
],
[
1.753600001335144,
0.09380000084638596,
1.254699945449829
],
[
0.4081000089645386,
-0.7074999809265137,
1.2634999752044678
... | [
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.115299940109253,
0,
0
],
[
0,
3.8039002418518066,
0
],
[
0,
0,
3.0048999786376953
]
] | {
"object": {
"SMILES": "C1CC2CC12",
"SMILES_relaxed": "C1C[C@H]2C[C@@H]12",
"targets": [
0.25270000100135803,
48.91999816894531,
-6.854547500610352,
2.6857638359069824,
9.540311813354492,
350.7167053222656,
3.158942699432373,
-5311.11083984375,
-5310.... |
[
[
0.006500000134110451,
1.475600004196167,
0.09520000219345093
],
[
1.3483999967575073,
0.7889000177383423,
-0.07010000199079514
],
[
1.6863000392913818,
0.042500000447034836,
1.2157000303268433
],
[
0.39160001277923584,
-0.6197999715805054,
1.221099972724... | [
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1
] | [
[
2.9435999393463135,
0,
0
],
[
0,
2.7024002075195312,
0
],
[
0,
0,
3.004700183868408
]
] | {
"object": {
"SMILES": "C1OC2CC12",
"SMILES_relaxed": "C1O[C@H]2C[C@@H]12",
"targets": [
1.7166999578475952,
41.77000045776367,
-6.3593010902404785,
2.3211312294006348,
8.680432319641113,
315.0957946777344,
2.502685546875,
-6288.36328125,
-6288.250976... |
[
[
-0.03929999843239784,
1.5104000568389893,
0.05350000038743019
],
[
1.5324000120162964,
1.5306999683380127,
0.035999998450279236
],
[
1.5008000135421753,
0.0015999999595806003,
-0.10589999705553055
],
[
0.7839000225067139,
-0.5123000144958496,
1.021600008... | [
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1
] | [
[
2.897700071334839,
0,
0
],
[
0,
2.7372000217437744,
0
],
[
0,
0,
1.8662999868392944
]
] | {
"object": {
"SMILES": "C1CC2OC12",
"SMILES_relaxed": "C1C[C@H]2O[C@@H]12",
"targets": [
1.8517999649047852,
41.79999923706055,
-6.849106311798096,
2.5878028869628906,
9.436908721923828,
317.7261047363281,
2.4976515769958496,
-6288.60888671875,
-6288.... |
[
[
0.019999999552965164,
1.3522000312805176,
0.009700000286102295
],
[
1.2856999635696411,
1.8371000289916992,
-0.0003000000142492354
],
[
2.1184000968933105,
0.7382000088691711,
-0.014600000344216824
],
[
1.2412999868392944,
-0.3682999908924103,
-0.0119000... | [
7,
6,
6,
6,
7,
1,
1,
1,
1
] | [
[
4.036099910736084,
0,
0
],
[
0,
4.316400051116943,
0
],
[
0,
0,
0.04639999940991402
]
] | {
"object": {
"SMILES": "c1cn[nH]c1",
"SMILES_relaxed": "c1cn[nH]c1",
"targets": [
2.2276999950408936,
39.16999816894531,
-6.634135723114014,
0.6503521203994751,
7.284487724304199,
284.6224060058594,
1.9397364854812622,
-6153.7021484375,
-6153.60009765... |
[
[
0.018300000578165054,
1.3063000440597534,
0.00930000003427267
],
[
1.2903000116348267,
1.767899990081787,
-0.00039999998989515007
],
[
2.047800064086914,
0.6229000091552734,
-0.014499999582767487
],
[
1.2125999927520752,
-0.4546999931335449,
-0.012099999... | [
7,
6,
6,
7,
7,
1,
1,
1
] | [
[
3.9651999473571777,
0,
0
],
[
0,
3.2715001106262207,
0
],
[
0,
0,
0.04650000110268593
]
] | {
"object": {
"SMILES": "c1c[nH]nn1",
"SMILES_relaxed": "c1c[nH]nn1",
"targets": [
4.295400142669678,
35.65999984741211,
-7.186526775360107,
-0.06258618831634521,
7.123940467834473,
266.89788818359375,
1.6077574491500854,
-6590.05712890625,
-6589.95996... |
[
[
0.006899999920278788,
1.3544000387191772,
0.009800000116229057
],
[
1.2877000570297241,
1.7750999927520752,
-0.0006000000284984708
],
[
2.1022000312805176,
0.7379000186920166,
-0.014399999752640724
],
[
1.238700032234192,
-0.3172000050544739,
-0.01159999... | [
7,
6,
7,
6,
7,
1,
1,
1
] | [
[
2.948199987411499,
0,
0
],
[
0,
4.163100242614746,
0
],
[
0,
0,
0.041600000113248825
]
] | {
"object": {
"SMILES": "c1nc[nH]n1",
"SMILES_relaxed": "c1nc[nH]n1",
"targets": [
2.7899999618530273,
35.0099983215332,
-7.360680103302002,
0.1605471819639206,
7.52122688293457,
264.8692932128906,
1.6300164461135864,
-6590.7509765625,
-6590.6538085937... |
[
[
-0.029999999329447746,
1.360700011253357,
0.010200000368058681
],
[
1.2824000120162964,
1.738700032234192,
-0.0006000000284984708
],
[
2.059999942779541,
0.6880999803543091,
-0.014299999922513962
],
[
1.242900013923645,
-0.42820000648498535,
-0.012299999... | [
7,
6,
7,
7,
6,
1,
1,
1
] | [
[
2.9375,
0,
0
],
[
0,
3.390899896621704,
0
],
[
0,
0,
0.03590000048279762
]
] | {
"object": {
"SMILES": "c1nnc[nH]1",
"SMILES_relaxed": "c1nnc[nH]1",
"targets": [
5.498000144958496,
35.27000045776367,
-6.941624641418457,
0.4462667405605316,
7.387890815734863,
266.6747131347656,
1.608628273010254,
-6590.49853515625,
-6590.399902343... |
[
[
0.01510000042617321,
1.2611000537872314,
0.00930000003427267
],
[
1.2201999425888062,
1.8131999969482422,
0.0003000000142492354
],
[
2.0320000648498535,
0.7544000148773193,
-0.013500000350177288
],
[
1.2503999471664429,
-0.41179999709129333,
-0.012299999... | [
7,
7,
6,
6,
7,
1,
1,
1
] | [
[
3.9244000911712646,
0,
0
],
[
0,
3.2704999446868896,
0
],
[
0,
0,
0.04410000145435333
]
] | {
"object": {
"SMILES": "c1cn[nH]n1",
"SMILES_relaxed": "c1cn[nH]n1",
"targets": [
0.059700001031160355,
35.29999923706055,
-7.461361885070801,
-0.14966261386871338,
7.311699390411377,
265.63330078125,
1.6286559104919434,
-6590.216796875,
-6590.1206054... |
[
[
-0.015399999916553497,
1.282099962234497,
0.009200000204145908
],
[
1.254699945449829,
1.708799958229065,
-0.000699999975040555
],
[
2.11080002784729,
0.6554999947547913,
-0.014700000174343586
],
[
1.235200047492981,
-0.4643000066280365,
-0.0122999995946... | [
8,
6,
6,
6,
7,
1,
1,
1
] | [
[
3.2131998538970947,
0,
0
],
[
0,
4.295599937438965,
0
],
[
0,
0,
0.03420000150799751
]
] | {
"object": {
"SMILES": "c1cnoc1",
"SMILES_relaxed": "c1cnoc1",
"targets": [
2.8629000186920166,
35.7400016784668,
-7.284487724304199,
-0.3755171298980713,
6.90625,
272.9361877441406,
1.578641414642334,
-6693.83935546875,
-6693.7421875,
-6693.716... |
[
[
-0.014100000262260437,
1.3172999620437622,
0.00930000003427267
],
[
1.2569999694824219,
1.7002999782562256,
-0.0007999999797903001
],
[
2.0501999855041504,
0.5996999740600586,
-0.014399999752640724
],
[
1.2050000429153442,
-0.48730000853538513,
-0.012199... | [
8,
6,
6,
7,
7,
1,
1
] | [
[
3.135200023651123,
0,
0
],
[
0,
3.2468998432159424,
0
],
[
0,
0,
0.03449999913573265
]
] | {
"object": {
"SMILES": "c1conn1",
"SMILES_relaxed": "c1conn1",
"targets": [
3.4410998821258545,
32.4900016784668,
-7.787898063659668,
-1.197300910949707,
6.590597629547119,
256.577392578125,
1.2349071502685547,
-7130.3388671875,
-7130.24267578125,
... |
[
[
-0.02239999920129776,
1.2892999649047852,
0.009200000204145908
],
[
1.261199951171875,
1.6485999822616577,
-0.0012000000569969416
],
[
2.0952999591827393,
0.6568999886512756,
-0.014399999752640724
],
[
1.232699990272522,
-0.41519999504089355,
-0.01190000... | [
8,
6,
7,
6,
7,
1,
1
] | [
[
2.1308999061584473,
0,
0
],
[
0,
4.150799751281738,
0
],
[
0,
0,
0.02980000153183937
]
] | {
"object": {
"SMILES": "c1ncon1",
"SMILES_relaxed": "c1ncon1",
"targets": [
1.1260000467300415,
31.559999465942383,
-8.310358047485352,
-0.9115814566612244,
7.398775577545166,
253.55999755859375,
1.268268346786499,
-7130.9208984375,
-7130.82861328125,... |
[
[
-0.05180000141263008,
1.365399956703186,
0.00989999994635582
],
[
1.2588000297546387,
1.7111999988555908,
-0.0007999999797903001
],
[
2.0557000637054443,
0.6988999843597412,
-0.013899999670684338
],
[
1.2308000326156616,
-0.43479999899864197,
-0.01190000... | [
8,
6,
7,
7,
6,
1,
1
] | [
[
2.9560000896453857,
0,
0
],
[
0,
3.3046998977661133,
0
],
[
0,
0,
0.023800000548362732
]
] | {
"object": {
"SMILES": "c1nnco1",
"SMILES_relaxed": "c1nnco1",
"targets": [
3.1034998893737793,
31.40999984741211,
-7.8613691329956055,
-0.4843626618385315,
7.377007007598877,
252.72760009765625,
1.2653839588165283,
-7131.1650390625,
-7131.072265625,
... |
[
[
-0.024900000542402267,
1.3240000009536743,
0.009499999694526196
],
[
1.253999948501587,
1.6470999717712402,
-0.0010999999940395355
],
[
2.055999994277954,
0.6280999779701233,
-0.0142000000923872
],
[
1.194700002670288,
-0.45339998602867126,
-0.0118000004... | [
8,
6,
7,
7,
7,
1
] | [
[
2.080899953842163,
0,
0
],
[
0,
3.1442999839782715,
0
],
[
0,
0,
0.02369999885559082
]
] | {
"object": {
"SMILES": "c1nnno1",
"SMILES_relaxed": "c1nnno1",
"targets": [
2.8914999961853027,
28.579999923706055,
-9.00696849822998,
-1.7496920824050903,
7.25727653503418,
239.8863067626953,
0.9088058471679688,
-7566.8271484375,
-7566.734375,
... |
[
[
0.04560000076889992,
1.368899941444397,
0.008999999612569809
],
[
1.3305000066757202,
1.830299973487854,
-0.0008999999845400453
],
[
2.0834999084472656,
0.7648000121116638,
-0.013799999840557575
],
[
1.2481000423431396,
-0.3837999999523163,
-0.0120000001... | [
8,
7,
6,
6,
7,
1,
1
] | [
[
3.1568000316619873,
0,
0
],
[
0,
3.2613000869750977,
0
],
[
0,
0,
0.03280000016093254
]
] | {
"object": {
"SMILES": "c1cnon1",
"SMILES_relaxed": "c1cnon1",
"targets": [
3.2147998809814453,
32.290000915527344,
-8.74301815032959,
-1.4013863801956177,
7.341631889343262,
256.80340576171875,
1.2482678890228271,
-7129.86572265625,
-7129.771484375,
... |
[
[
-0.059300001710653305,
1.268399953842163,
0.009499999694526196
],
[
1.194599986076355,
1.7718000411987305,
0.00009999999747378752
],
[
1.9589999914169312,
0.7210999727249146,
-0.012799999676644802
],
[
1.2269999980926514,
-0.4478999972343445,
-0.01219999... | [
8,
7,
6,
7,
7,
1
] | [
[
3.094899892807007,
0,
0
],
[
0,
2.2197000980377197,
0
],
[
0,
0,
0.032499998807907104
]
] | {
"object": {
"SMILES": "c1nnon1",
"SMILES_relaxed": "c1nnon1",
"targets": [
1.9641000032424927,
28.860000610351562,
-9.194727897644043,
-2.2177278995513916,
6.974278450012207,
240.03799438476562,
0.9104657769203186,
-7566.37939453125,
-7566.2875976562... |
[
[
-0.07919999957084656,
1.2532000541687012,
0.009499999694526196
],
[
1.211300015449524,
1.7130999565124512,
-0.00019999999494757503
],
[
1.9737000465393066,
0.7239000201225281,
-0.013000000268220901
],
[
1.194200038909912,
-0.44179999828338623,
-0.0118000... | [
8,
7,
7,
7,
7
] | [
[
2.0529000759124756,
0,
0
],
[
0,
2.154900074005127,
0
],
[
0,
0,
0.02250000089406967
]
] | {
"object": {
"SMILES": "n1nnon1",
"SMILES_relaxed": "n1nnon1",
"targets": [
0.6581000089645386,
25.65999984741211,
-9.989299774169922,
-2.9197816848754883,
7.069517612457275,
226.01229858398438,
0.553724467754364,
-8002.3681640625,
-8002.27587890625,
... |
[
[
-0.03519999980926514,
1.4943000078201294,
0.016300000250339508
],
[
0.006099999882280827,
-0.014100000262260437,
0.04410000145435333
],
[
0.07729999721050262,
-0.714900016784668,
1.1227999925613403
],
[
0.1103999987244606,
0.10740000009536743,
2.24679994... | [
6,
6,
7,
8,
6,
6,
1,
1,
1,
1,
1
] | [
[
1.7545000314712524,
0,
0
],
[
0,
3.6880998611450195,
0
],
[
0,
0,
6.156000137329102
]
] | {
"object": {
"SMILES": "C#CC(C)=NO",
"SMILES_relaxed": "C#CC(C)=NO",
"targets": [
0.6410999894142151,
54.15999984741211,
-6.48447322845459,
-0.8571586608886719,
5.627314567565918,
618.985107421875,
2.2300002574920654,
-7761.17578125,
-7760.98974609375... |
[
[
0.007499999832361937,
1.475000023841858,
0.024800000712275505
],
[
-0.00930000003427267,
-0.025299999862909317,
0.01810000091791153
],
[
-0.11590000241994858,
-0.7721999883651733,
1.3253999948501587
],
[
-0.12160000205039978,
-2.1668999195098877,
1.18760... | [
6,
6,
6,
8,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.9602999687194824,
0,
0
],
[
0,
4.208600044250488,
0
],
[
0,
0,
4.850900173187256
]
] | {
"object": {
"SMILES": "CC(CO)=NO",
"SMILES_relaxed": "CC(CO)=NO",
"targets": [
1.997499942779541,
49.130001068115234,
-6.80828857421875,
0.17959514260292053,
6.985162734985352,
639.6693115234375,
2.8736584186553955,
-8805.21484375,
-8805.013671875,
... |
[
[
-0.02710000053048134,
1.5220999717712402,
0.05209999904036522
],
[
0.03240000084042549,
-0.012500000186264515,
-0.030400000512599945
],
[
0.7282999753952026,
-0.5092999935150146,
-1.2711000442504883
],
[
0.11969999969005585,
-0.26179999113082886,
-2.6263... | [
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.18720006942749,
0,
0
],
[
0,
3.9475998878479004,
0
],
[
0,
0,
4.161399841308594
]
] | {
"object": {
"SMILES": "CCC(C)=NO",
"SMILES_relaxed": "CCC(C)=NO",
"targets": [
0.6758999824523926,
56.459999084472656,
-6.503520965576172,
0.47075697779655457,
6.971556663513184,
699.847900390625,
3.5155751705169678,
-7827.69775390625,
-7827.48925781... |
[
[
-0.1500999927520752,
1.3438999652862549,
0.18279999494552612
],
[
0.02500000037252903,
-0.05400000140070915,
0.13519999384880066
],
[
-1.079800009727478,
-0.63919997215271,
-0.061000000685453415
],
[
-2.521699905395508,
-0.2117999941110611,
-0.2540999948... | [
8,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.313799858093262,
0,
0
],
[
0,
4.361000061035156,
0
],
[
0,
0,
2.0738000869750977
]
] | {
"object": {
"SMILES": "ON=C1CCC1",
"SMILES_relaxed": "ON=C1CCC1",
"targets": [
0.8762999773025513,
53.47999954223633,
-6.544338226318359,
0.20136424899101257,
6.745702266693115,
599.0421142578125,
2.9267749786376953,
-7794.376953125,
-7794.2084960937... |
[
[
-0.13449999690055847,
1.3459999561309814,
0.06909999996423721
],
[
0.03579999879002571,
-0.050700001418590546,
0.03830000013113022
],
[
-1.079699993133545,
-0.6381000280380249,
-0.03449999913573265
],
[
-2.5413999557495117,
-0.2583000063896179,
-0.131099... | [
8,
7,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1
] | [
[
4.304800033569336,
0,
0
],
[
0,
4.351399898529053,
0
],
[
0,
0,
1.7839000225067139
]
] | {
"object": {
"SMILES": "ON=C1CNC1",
"SMILES_relaxed": "ON=C1CNC1",
"targets": [
1.2382999658584595,
49.95000076293945,
-6.2586188316345215,
0.07074960321187973,
6.329368591308594,
576.977783203125,
2.6291370391845703,
-8230.693359375,
-8230.5322265625... |
[
[
-0.12939999997615814,
1.3485000133514404,
0.08799999952316284
],
[
0.03970000147819519,
-0.04619999974966049,
0.06430000066757202
],
[
-1.0729999542236328,
-0.6327999830245972,
-0.03099999949336052
],
[
-2.5378000736236572,
-0.2849000096321106,
-0.127399... | [
8,
7,
6,
6,
8,
6,
1,
1,
1,
1,
1
] | [
[
3.7461001873016357,
0,
0
],
[
0,
4.348700046539307,
0
],
[
0,
0,
1.8324999809265137
]
] | {
"object": {
"SMILES": "ON=C1COC1",
"SMILES_relaxed": "ON=C1COC1",
"targets": [
1.1555999517440796,
46.34000015258789,
-6.7974042892456055,
-0.12517237663269043,
6.672231674194336,
562.0260009765625,
2.2862191200256348,
-8771.6181640625,
-8771.4628906... |
[
[
0.0010999999940395355,
0.07349999994039536,
0.0024999999441206455
],
[
-0.016899999231100082,
1.3947999477386475,
0.009700000286102295
],
[
1.2228000164031982,
1.8522000312805176,
0.0003000000142492354
],
[
-0.656000018119812,
1.8324999809265137,
-1.0608... | [
9,
6,
9,
9,
9
] | [
[
1.8788000345230103,
0,
0
],
[
0,
1.7786999940872192,
0
],
[
0,
0,
2.1577999591827393
]
] | {
"object": {
"SMILES": "FC(F)(F)F",
"SMILES_relaxed": "FC(F)(F)F",
"targets": [
0.0003000000142492354,
15.930000305175781,
-11.662799835205078,
5.2654032707214355,
16.928203582763672,
279.32080078125,
0.4665936529636383,
-11904.5693359375,
-11904.4628... |
[
[
0.0027000000700354576,
-0.05050000175833702,
0.003000000026077032
],
[
-0.013700000010430813,
1.1642999649047852,
0.00989999994635582
],
[
-1.1117000579833984,
2.0179998874664307,
0.028699999675154686
],
[
-0.7174999713897705,
3.3536999225616455,
0.03099... | [
8,
6,
7,
6,
6,
7,
1,
1,
1,
1
] | [
[
4.062700271606445,
0,
0
],
[
0,
4.250699996948242,
0
],
[
0,
0,
0.05819999799132347
]
] | {
"object": {
"SMILES": "O=c1[nH]cc[nH]1",
"SMILES_relaxed": "O=c1[nH]cc[nH]1",
"targets": [
3.699700117111206,
43.38999938964844,
-5.30894136428833,
1.1047823429107666,
6.413723468780518,
444.264404296875,
2.0547590255737305,
-8201.6630859375,
-8201.5... |
[
[
0.011500000022351742,
-0.022700000554323196,
0.002899999963119626
],
[
-0.035599999129772186,
1.1757999658584595,
0.010099999606609344
],
[
-1.1234999895095825,
2.0223000049591064,
0.029100000858306885
],
[
-0.703000009059906,
3.351599931716919,
0.030300... | [
8,
6,
7,
6,
6,
8,
1,
1,
1
] | [
[
3.4556000232696533,
0,
0
],
[
0,
4.203499794006348,
0
],
[
0,
0,
0.04470000043511391
]
] | {
"object": {
"SMILES": "O=c1[nH]cco1",
"SMILES_relaxed": "O=c1[nH]cco1",
"targets": [
4.65369987487793,
39.720001220703125,
-6.027321815490723,
0.5632756948471069,
6.590597629547119,
425.45831298828125,
1.7164126634597778,
-8742.373046875,
-8742.24609... |
[
[
0.0020000000949949026,
0.003100000089034438,
0.0031999999191612005
],
[
-0.014100000262260437,
1.1895999908447266,
0.009499999694526196
],
[
-1.132099986076355,
1.982300043106079,
0.02879999950528145
],
[
-0.7069000005722046,
3.2955000400543213,
0.029899... | [
8,
6,
8,
6,
6,
8,
1,
1
] | [
[
2.817500114440918,
0,
0
],
[
0,
4.096099853515625,
0
],
[
0,
0,
0.04490000009536743
]
] | {
"object": {
"SMILES": "O=c1occo1",
"SMILES_relaxed": "O=c1occo1",
"targets": [
4.41949987411499,
36.02000045776367,
-6.8844804763793945,
0.07347074151039124,
6.955230236053467,
406.93341064453125,
1.3811410665512085,
-9283.044921875,
-9282.9287109375... |
[
[
-0.01850000023841858,
1.5019999742507935,
0.05920000001788139
],
[
-0.0026000000070780516,
0.012500000186264515,
-0.04580000042915344
],
[
-0.059300001710653305,
-0.8213000297546387,
-1.1411000490188599
],
[
-0.008500000461935997,
-2.166100025177002,
-0.... | [
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.7625999450683594,
0,
0
],
[
0,
5.004000186920166,
0
],
[
0,
0,
4.180000305175781
]
] | {
"object": {
"SMILES": "Cc1ccc[nH]1",
"SMILES_relaxed": "Cc1ccc[nH]1",
"targets": [
1.916200041770935,
55.77000045776367,
-5.26268196105957,
1.349684715270996,
6.612366676330566,
523.1126708984375,
2.991021156311035,
-6786.4482421875,
-6786.2939453125... |
[
[
0.0575999990105629,
1.4794000387191772,
0.031300000846385956
],
[
-0.07729999721050262,
-0.0007999999797903001,
0.007799999788403511
],
[
-1.121000051498413,
-0.8452000021934509,
-0.21549999713897705
],
[
-0.6040999889373779,
-2.1784000396728516,
-0.0980... | [
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.6528000831604004,
0,
0
],
[
0,
5.046999931335449,
0
],
[
0,
0,
1.7252999544143677
]
] | {
"object": {
"SMILES": "Cc1ccco1",
"SMILES_relaxed": "Cc1ccco1",
"targets": [
0.5221999883651733,
51.86000061035156,
-5.779698371887207,
0.6503521203994751,
6.430050849914551,
501.98260498046875,
2.650797128677368,
-7327.14404296875,
-7326.99755859375... |
[
[
0.061500001698732376,
1.488700032234192,
0.061400000005960464
],
[
-0.06700000166893005,
0.012000000104308128,
-0.002199999988079071
],
[
-1.0723999738693237,
-0.8555999994277954,
-0.27559998631477356
],
[
-0.604200005531311,
-2.163100004196167,
-0.18449... | [
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1
] | [
[
3.476099967956543,
0,
0
],
[
0,
4.741600036621094,
0
],
[
0,
0,
1.712399959564209
]
] | {
"object": {
"SMILES": "Cc1cnco1",
"SMILES_relaxed": "Cc1cnco1",
"targets": [
2.0636000633239746,
47.630001068115234,
-6.4327712059021,
0.17959514260292053,
6.612366676330566,
481.0455017089844,
2.346818685531616,
-7764.1767578125,
-7764.03759765625,
... |
[
[
-0.017899999395012856,
1.4629000425338745,
0.06360000371932983
],
[
-0.010999999940395355,
-0.017999999225139618,
-0.0568000003695488
],
[
-0.1736000031232834,
-0.7441999912261963,
-1.1181999444961548
],
[
-0.07509999722242355,
-2.0553998947143555,
-0.66... | [
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1
] | [
[
1.7421000003814697,
0,
0
],
[
0,
4.792799949645996,
0
],
[
0,
0,
2.761199951171875
]
] | {
"object": {
"SMILES": "Cc1ncco1",
"SMILES_relaxed": "Cc1ncco1",
"targets": [
1.3367999792099,
47.52000045776367,
-6.451819896697998,
0.2231333702802658,
6.674952983856201,
474.96661376953125,
2.341430902481079,
-7764.2294921875,
-7764.08740234375,
... |
[
[
0.13699999451637268,
1.409500002861023,
0.13339999318122864
],
[
-0.0210999995470047,
0.007899999618530273,
0.039799999445676804
],
[
-1.1208000183105469,
-0.8212000131607056,
-0.012799999676644802
],
[
-0.6412000060081482,
-2.1633999347686768,
-0.038199... | [
7,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
4.180500030517578,
0,
0
],
[
0,
4.901100158691406,
0
],
[
0,
0,
1.3171000480651855
]
] | {
"object": {
"SMILES": "Nc1ccc[nH]1",
"SMILES_relaxed": "Nc1ccc[nH]1",
"targets": [
1.510200023651123,
51.619998931884766,
-5.034106254577637,
1.5129530429840088,
6.547059535980225,
495.59490966796875,
2.69564151763916,
-7223.0341796875,
-7222.8833007... |
[
[
0.08579999953508377,
1.3720999956130981,
0.17829999327659607
],
[
-0.06689999997615814,
-0.0026000000070780516,
0.05220000073313713
],
[
-1.148900032043457,
-0.8313999772071838,
0.0027000000700354576
],
[
-0.611299991607666,
-2.164900064468384,
-0.027200... | [
7,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1
] | [
[
3.745500087738037,
0,
0
],
[
0,
4.971099853515625,
0
],
[
0,
0,
0.44940000772476196
]
] | {
"object": {
"SMILES": "Nc1ccco1",
"SMILES_relaxed": "Nc1ccco1",
"targets": [
1.5773999691009521,
48.29999923706055,
-5.01777982711792,
1.0802921056747437,
6.098071575164795,
472.715087890625,
2.353022813796997,
-7763.7783203125,
-7763.63623046875,
... |
[
[
0.10189999639987946,
1.3792999982833862,
0.18610000610351562
],
[
-0.05180000141263008,
0.01080000028014183,
0.04740000143647194
],
[
-1.1059000492095947,
-0.84579998254776,
-0.02630000002682209
],
[
-0.6176000237464905,
-2.151900053024292,
-0.0507000014... | [
7,
6,
6,
7,
6,
8,
1,
1,
1,
1
] | [
[
3.586400032043457,
0,
0
],
[
0,
4.673600196838379,
0
],
[
0,
0,
0.4875999987125397
]
] | {
"object": {
"SMILES": "Nc1cnco1",
"SMILES_relaxed": "Nc1cnco1",
"targets": [
2.96589994430542,
44.29999923706055,
-5.575613021850586,
0.5496699810028076,
6.1252827644348145,
451.8468017578125,
2.047466278076172,
-8200.791015625,
-8200.654296875,
... |
[
[
0.05119999870657921,
1.3394999504089355,
0.16019999980926514
],
[
-0.0471000000834465,
-0.02459999918937683,
0.047200001776218414
],
[
-1.1239999532699585,
-0.7479000091552734,
0.010300000198185444
],
[
-0.6363000273704529,
-2.0543999671936035,
-0.020800... | [
7,
6,
7,
6,
6,
8,
1,
1,
1,
1
] | [
[
2.7975001335144043,
0,
0
],
[
0,
4.71720027923584,
0
],
[
0,
0,
0.4153999984264374
]
] | {
"object": {
"SMILES": "Nc1ncco1",
"SMILES_relaxed": "Nc1ncco1",
"targets": [
1.8588999509811401,
43.86000061035156,
-5.681737422943115,
0.7728033661842346,
6.457261562347412,
444.8743896484375,
2.0539424419403076,
-8200.998046875,
-8200.865234375,
... |
[
[
0.11069999635219574,
1.3394999504089355,
0.21170000731945038
],
[
0.07270000129938126,
-0.002099999925121665,
-0.0015999999595806003
],
[
0.08089999854564667,
-0.7825999855995178,
-1.1325000524520874
],
[
0.021900000050663948,
-2.140500068664551,
-0.6837... | [
8,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1
] | [
[
0.22130000591278076,
0,
0
],
[
0,
4.795900344848633,
0
],
[
0,
0,
4.192600250244141
]
] | {
"object": {
"SMILES": "Oc1ccc[nH]1",
"SMILES_relaxed": "Oc1ccc[nH]1",
"targets": [
0.998199999332428,
47.380001068115234,
-4.936145305633545,
1.727923035621643,
6.664068222045898,
474.50189208984375,
2.3510637283325195,
-7763.95751953125,
-7763.81347... |
[
[
0.1145000010728836,
1.350100040435791,
0.2152000069618225
],
[
0.07329999655485153,
0.012900000438094139,
0.0032999999821186066
],
[
0.07760000228881836,
-0.8015000224113464,
-1.0981999635696411
],
[
0.018400000408291817,
-2.123800039291382,
-0.697000026... | [
8,
6,
6,
7,
6,
7,
1,
1,
1,
1
] | [
[
0.22850000858306885,
0,
0
],
[
0,
4.749499797821045,
0
],
[
0,
0,
4.191999912261963
]
] | {
"object": {
"SMILES": "Oc1cnc[nH]1",
"SMILES_relaxed": "Oc1cnc[nH]1",
"targets": [
2.937999963760376,
43.45000076293945,
-5.502141952514648,
1.2190700769424438,
6.721211910247803,
453.0650939941406,
2.0478200912475586,
-8200.9130859375,
-8200.7763671... |
[
[
0.11159999668598175,
1.3143999576568604,
0.17069999873638153
],
[
0.0746999979019165,
-0.021800000220537186,
0.025699999183416367
],
[
0.10559999942779541,
-0.692300021648407,
-1.0936000347137451
],
[
0.043800000101327896,
-2.021699905395508,
-0.70149999... | [
8,
6,
7,
6,
6,
7,
1,
1,
1,
1
] | [
[
0.24869999289512634,
0,
0
],
[
0,
4.645099639892578,
0
],
[
0,
0,
3.5074000358581543
]
] | {
"object": {
"SMILES": "Oc1ncc[nH]1",
"SMILES_relaxed": "Oc1ncc[nH]1",
"targets": [
2.180000066757202,
43.22999954223633,
-5.581055164337158,
1.3741750717163086,
6.952508926391602,
445.81439208984375,
2.0592761039733887,
-8201.2177734375,
-8201.085937... |
[
[
-0.01850000023841858,
1.520799994468689,
0.015599999576807022
],
[
0.00279999990016222,
0.0215000007301569,
0.013899999670684338
],
[
-0.058400001376867294,
-0.7972000241279602,
-1.0916999578475952
],
[
-0.011500000022351742,
-2.1024999618530273,
-0.6656... | [
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.7573000192642212,
0,
0
],
[
0,
5.014699935913086,
0
],
[
0,
0,
4.3246002197265625
]
] | {
"object": {
"SMILES": "Cc1cc[nH]c1",
"SMILES_relaxed": "Cc1cc[nH]c1",
"targets": [
1.6978000402450562,
55.31999969482422,
-5.393296718597412,
1.4503668546676636,
6.843663692474365,
528.92578125,
2.9906129837036133,
-6786.392578125,
-6786.2373046875,
... |
[
[
0.012400000356137753,
1.4993000030517578,
0.03739999979734421
],
[
0.027799999341368675,
0.006599999964237213,
-0.02889999933540821
],
[
-0.14090000092983246,
-0.8036999702453613,
-1.1225999593734741
],
[
-0.03869999945163727,
-2.095400094985962,
-0.6485... | [
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
1.736799955368042,
0,
0
],
[
0,
4.873499870300293,
0
],
[
0,
0,
3.47629976272583
]
] | {
"object": {
"SMILES": "Cc1c[nH]cn1",
"SMILES_relaxed": "Cc1c[nH]cn1",
"targets": [
3.31469988822937,
51.31999969482422,
-5.869495868682861,
1.0231480598449707,
6.89264440536499,
500.6402893066406,
2.682988405227661,
-7223.46435546875,
-7223.316894531... |
[
[
-0.017799999564886093,
1.5233999490737915,
0.01360000018030405
],
[
0.0010999999940395355,
0.026399999856948853,
0.014600000344216824
],
[
-0.06300000101327896,
-0.8021000027656555,
-1.0621000528335571
],
[
-0.020800000056624413,
-2.108799934387207,
-0.6... | [
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
1.757699966430664,
0,
0
],
[
0,
5.024799823760986,
0
],
[
0,
0,
4.3155999183654785
]
] | {
"object": {
"SMILES": "Cc1ccoc1",
"SMILES_relaxed": "Cc1ccoc1",
"targets": [
0.8398000001907349,
51.11000061035156,
-5.940245628356934,
0.6802846789360046,
6.623250961303711,
512.5693969726562,
2.6542255878448486,
-7327.03271484375,
-7326.88671875,
... |
[
[
-0.011500000022351742,
1.5003000497817993,
0.04340000078082085
],
[
0.0027000000700354576,
0.010999999940395355,
-0.027300000190734863
],
[
-0.07750000059604645,
-0.8101000189781189,
-1.1024999618530273
],
[
-0.022700000554323196,
-2.1070001125335693,
-0... | [
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1
] | [
[
1.7556999921798706,
0,
0
],
[
0,
4.853600025177002,
0
],
[
0,
0,
3.402599811553955
]
] | {
"object": {
"SMILES": "Cc1cocn1",
"SMILES_relaxed": "Cc1cocn1",
"targets": [
1.3203999996185303,
47.119998931884766,
-6.51712703704834,
0.20136424899101257,
6.715770244598389,
485.0096130371094,
2.3454854488372803,
-7764.13525390625,
-7763.9951171875... |
[
[
0.015300000086426735,
1.4332000017166138,
0.1712000072002411
],
[
0.013100000098347664,
0.027699999511241913,
0.047200001776218414
],
[
-1.0857000350952148,
-0.8050000071525574,
0.012799999676644802
],
[
-0.6211000084877014,
-2.105799913406372,
-0.023900... | [
7,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
4.339699745178223,
0,
0
],
[
0,
4.8881001472473145,
0
],
[
0,
0,
0.5149999856948853
]
] | {
"object": {
"SMILES": "Nc1cc[nH]c1",
"SMILES_relaxed": "Nc1cc[nH]c1",
"targets": [
1.8043999671936035,
51.66999816894531,
-4.737502098083496,
1.5183953046798706,
6.255897521972656,
500.1351013183594,
2.6928114891052246,
-7222.94970703125,
-7222.79833... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.