position listlengths 3 29 | node_class listlengths 3 29 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
-0.07209999859333038,
1.5405999422073364,
-0.24269999563694
],
[
-0.004399999976158142,
0.07890000194311142,
0.2160000056028366
],
[
-1.3604999780654907,
-0.595300018787384,
0.18970000743865967
],
[
-1.9057999849319458,
-1.239300012588501,
-1.07659995555... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.947700023651123,
0,
0
],
[
0,
6.142999649047852,
0
],
[
0,
0,
3.1725001335144043
]
] | {
"object": {
"SMILES": "CCC1CC1(C)O",
"SMILES_relaxed": "CC[C@H]1C[C@]1(C)O",
"targets": [
1.28410005569458,
68.11000061035156,
-6.677673816680908,
2.1496996879577637,
8.827373504638672,
942.9932861328125,
4.6182074546813965,
-8460.3505859375,
-8460.1... |
[
[
0.3294999897480011,
1.4967999458312988,
0.16050000488758087
],
[
-0.3066999912261963,
0.13650000095367432,
-0.1535000056028366
],
[
0.33649998903274536,
-0.5149000287055969,
-1.3550000190734863
],
[
1.6627999544143677,
-1.0400999784469604,
-1.19270002841... | [
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.040599822998047,
0,
0
],
[
0,
5.994600296020508,
0
],
[
0,
0,
4.683700084686279
]
] | {
"object": {
"SMILES": "CCC1OC1(C)C",
"SMILES_relaxed": "CC[C@H]1OC1(C)C",
"targets": [
1.7348999977111816,
68.19999694824219,
-6.911692142486572,
2.4980051517486572,
9.409697532653809,
941.7371215820312,
4.601853847503662,
-8460.5322265625,
-8460.295... |
[
[
-0.13009999692440033,
1.565500020980835,
-0.2637999951839447
],
[
0.016100000590085983,
0.1242000013589859,
0.22059999406337738
],
[
-1.2710000276565552,
-0.5587000250816345,
0.1517000049352646
],
[
-1.589900016784668,
-1.2990000247955322,
-1.06739997863... | [
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.227099895477295,
0,
0
],
[
0,
6.020400047302246,
0
],
[
0,
0,
3.907400131225586
]
] | {
"object": {
"SMILES": "CCN1CC1(C)C",
"SMILES_relaxed": "CCN1CC1(C)C",
"targets": [
1.089400053024292,
72.3499984741211,
-5.959293365478516,
2.375554084777832,
8.334847450256348,
934.0888061523438,
4.933777809143066,
-7919.17236328125,
-7918.936523437... |
[
[
0.05990000069141388,
1.215999960899353,
-0.413100004196167
],
[
-0.13539999723434448,
0.1624000072479248,
0.507099986076355
],
[
-1.347499966621399,
-0.49869999289512634,
0.32760000228881836
],
[
-1.4625999927520752,
-1.566100001335144,
-0.74000000953674... | [
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.622900009155273,
0,
0
],
[
0,
5.679500102996826,
0
],
[
0,
0,
3.906899929046631
]
] | {
"object": {
"SMILES": "COC1CC1(C)C",
"SMILES_relaxed": "CO[C@H]1CC1(C)C",
"targets": [
0.9649999737739563,
68.75,
-6.547059535980225,
2.5361011028289795,
9.085882186889648,
897.6243896484375,
4.609364032745361,
-8460.0654296875,
-8459.8330078125,
... |
[
[
-0.33469998836517334,
1.090499997138977,
-0.10980000346899033
],
[
0.5612000226974487,
0.016200000420212746,
0.10660000145435333
],
[
0.9258000254631042,
-0.6262999773025513,
-1.0721999406814575
],
[
1.517799973487854,
-2.0016000270843506,
-0.93690001964... | [
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.329899787902832,
0,
0
],
[
0,
5.2428998947143555,
0
],
[
0,
0,
4.089300155639648
]
] | {
"object": {
"SMILES": "COC1CC1(C)O",
"SMILES_relaxed": "CO[C@H]1C[C@]1(C)O",
"targets": [
0.8853999972343445,
61.08000183105469,
-6.400117874145508,
2.176910877227783,
8.579750061035156,
806.1760864257812,
3.964263677597046,
-9437.6044921875,
-9437.3... |
[
[
-0.3540000021457672,
1.6031999588012695,
-0.0066999997943639755
],
[
0.07750000059604645,
0.13259999454021454,
0.00860000029206276
],
[
-1.1605000495910645,
-0.777400016784668,
-0.06920000165700912
],
[
1.0443999767303467,
-0.2142000049352646,
-1.1697000... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6066999435424805,
0,
0
],
[
0,
4.104599952697754,
0
],
[
0,
0,
4.07390022277832
]
] | {
"object": {
"SMILES": "CC1(C)CC=CC1",
"SMILES_relaxed": "CC1(C)CC=CC1",
"targets": [
0.10350000113248825,
71.5199966430664,
-6.3783488273620605,
0.8517163991928101,
7.23006534576416,
746.4522094726562,
4.679378986358643,
-7450.64990234375,
-7450.4531... |
[
[
-0.1386999934911728,
1.5981999635696411,
-0.03180000185966492
],
[
0.024700000882148743,
0.08150000125169754,
-0.031300000846385956
],
[
-1.3128000497817993,
-0.6484000086784363,
0.04179999977350235
],
[
0.947700023651123,
-0.4381999969482422,
-1.1772999... | [
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.503600120544434,
0,
0
],
[
0,
3.819700002670288,
0
],
[
0,
0,
3.361299991607666
]
] | {
"object": {
"SMILES": "CC1(C)CN=CO1",
"SMILES_relaxed": "CC1(C)CN=CO1",
"targets": [
1.9531999826431274,
60.0099983215332,
-6.653183937072754,
0.7728033661842346,
7.4259867668151855,
675.5046997070312,
3.7245585918426514,
-8865.6064453125,
-8865.4160... |
[
[
-0.09319999814033508,
1.5420000553131104,
-0.008200000040233135
],
[
0.00989999994635582,
0.013899999670684338,
-0.011900000274181366
],
[
-1.2918000221252441,
-0.5685999989509583,
-0.029999999329447746
],
[
0.9090999960899353,
-0.4763999879360199,
-1.19... | [
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.907599925994873,
0,
0
],
[
0,
3.4000000953674316,
0
],
[
0,
0,
4.072500228881836
]
] | {
"object": {
"SMILES": "CC1(O)CC=CC1",
"SMILES_relaxed": "CC1(O)CC=CC1",
"targets": [
1.2870999574661255,
64.4800033569336,
-6.46542501449585,
0.7673611044883728,
7.232786178588867,
704.9866943359375,
4.035067558288574,
-8428.291015625,
-8428.09960937... |
[
[
0.21879999339580536,
1.4149999618530273,
0.009600000455975533
],
[
-0.11150000244379044,
-0.09269999712705612,
0.004000000189989805
],
[
-1.6368000507354736,
-0.28299999237060547,
0.005100000184029341
],
[
0.5679000020027161,
-0.8213000297546387,
-1.1984... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.855099678039551,
0,
0
],
[
0,
4.38670015335083,
0
],
[
0,
0,
4.239099979400635
]
] | {
"object": {
"SMILES": "CC1(C)C=CCC1",
"SMILES_relaxed": "CC1(C)C=CCC1",
"targets": [
0.11980000138282776,
72.20999908447266,
-6.397397041320801,
0.8163415789604187,
7.213738441467285,
756.1591796875,
4.679324150085449,
-7450.65087890625,
-7450.449707... |
[
[
0.062300000339746475,
1.478700041770935,
0.05460000038146973
],
[
-0.03920000046491623,
-0.04960000142455101,
-0.0142000000923872
],
[
-1.5048999786376953,
-0.49810001254081726,
-0.05310000106692314
],
[
0.7874000072479248,
-0.6410999894142151,
-1.199800... | [
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.273699760437012,
0,
0
],
[
0,
3.8748998641967773,
0
],
[
0,
0,
3.2441999912261963
]
] | {
"object": {
"SMILES": "CC1(C)COC=N1",
"SMILES_relaxed": "CC1(C)COC=N1",
"targets": [
1.432800054550171,
60.43000030517578,
-6.723933219909668,
0.6966114640235901,
7.4205451011657715,
681.1160888671875,
3.728123188018799,
-8865.4951171875,
-8865.30371... |
[
[
0.0925000011920929,
1.464900016784668,
-0.0706000030040741
],
[
-0.09000000357627869,
-0.05570000037550926,
0.04430000111460686
],
[
-1.579300045967102,
-0.43050000071525574,
0.040699999779462814
],
[
0.542900025844574,
-0.6805999875068665,
-1.0931999683... | [
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.638500213623047,
0,
0
],
[
0,
4.5680999755859375,
0
],
[
0,
0,
3.370500087738037
]
] | {
"object": {
"SMILES": "CC1(C)C=CCO1",
"SMILES_relaxed": "CC1(C)C=CCO1",
"targets": [
1.3833999633789062,
65.66000366210938,
-6.250455379486084,
0.5306220054626465,
6.7810773849487305,
704.2269287109375,
4.011039733886719,
-8428.2197265625,
-8428.0214... |
[
[
0.19140000641345978,
1.4765000343322754,
0.02160000056028366
],
[
-0.09210000187158585,
-0.031700000166893005,
0.024299999698996544
],
[
-1.5077999830245972,
-0.25380000472068787,
-0.029400000348687172
],
[
0.532800018787384,
-0.7750999927520752,
-1.1857... | [
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.625,
0,
0
],
[
0,
4.49399995803833,
0
],
[
0,
0,
4.234899997711182
]
] | {
"object": {
"SMILES": "CC1(O)C=CCC1",
"SMILES_relaxed": "C[C@]1(O)C=CCC1",
"targets": [
1.3287999629974365,
65.0999984741211,
-6.609645366668701,
0.6421887278556824,
7.251834392547607,
715.7791748046875,
4.033162593841553,
-8428.2880859375,
-8428.091... |
[
[
0.1964000016450882,
1.4378000497817993,
0.11219999939203262
],
[
-0.0544000007212162,
-0.07779999822378159,
-0.00039999998989515007
],
[
-1.5618000030517578,
-0.3424000144004822,
-0.07259999960660934
],
[
0.7059999704360962,
-0.6660000085830688,
-1.21300... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.842400074005127,
0,
0
],
[
0,
3.826200008392334,
0
],
[
0,
0,
4.249600410461426
]
] | {
"object": {
"SMILES": "CC1(C)CCCC1",
"SMILES_relaxed": "CC1(C)CCCC1",
"targets": [
0.05040000006556511,
73.18000030517578,
-8.079060554504395,
1.9564987421035767,
10.038280487060547,
796.1567993164062,
5.328887462615967,
-7483.47216796875,
-7483.2583... |
[
[
-0.019600000232458115,
1.549399971961975,
0.022600000724196434
],
[
-0.002300000051036477,
0.018400000408291817,
-0.03519999980926514
],
[
-1.4213000535964966,
-0.5497000217437744,
0.049400001764297485
],
[
0.7764999866485596,
-0.5123000144958496,
-1.268... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.809800148010254,
0,
0
],
[
0,
4.305000305175781,
0
],
[
0,
0,
3.517199993133545
]
] | {
"object": {
"SMILES": "CC1(C)CCCO1",
"SMILES_relaxed": "CC1(C)CCCO1",
"targets": [
1.4134999513626099,
66.79000091552734,
-6.479031085968018,
2.141535997390747,
8.620567321777344,
749.061279296875,
4.672630310058594,
-8461.11328125,
-8460.9072265625,... |
[
[
0.12399999797344208,
1.4765000343322754,
-0.021199999377131462
],
[
-0.05290000140666962,
-0.051100000739097595,
-0.0005000000237487257
],
[
-1.538100004196167,
-0.42149999737739563,
0.019200000911951065
],
[
0.7189000248908997,
-0.7063000202178955,
-1.1... | [
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.982100009918213,
0,
0
],
[
0,
4.060699939727783,
0
],
[
0,
0,
4.148600101470947
]
] | {
"object": {
"SMILES": "CC1(C)CCOC1",
"SMILES_relaxed": "CC1(C)CCOC1",
"targets": [
1.4972000122070312,
66.33000183105469,
-6.623250961303711,
2.040853977203369,
8.664105415344238,
751.5983276367188,
4.681718826293945,
-8460.91015625,
-8460.703125,
... |
[
[
-0.008299999870359898,
1.5226999521255493,
0.08330000191926956
],
[
-0.03180000185966492,
-0.004000000189989805,
-0.025100000202655792
],
[
-1.454300045967102,
-0.5579000115394592,
-0.03020000085234642
],
[
0.8217999935150146,
-0.508899986743927,
-1.2121... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.699900150299072,
0,
0
],
[
0,
4.262599945068359,
0
],
[
0,
0,
3.323499917984009
]
] | {
"object": {
"SMILES": "CC1(C)COCO1",
"SMILES_relaxed": "CC1(C)COCO1",
"targets": [
1.2670999765396118,
59.619998931884766,
-6.8001251220703125,
2.255823850631714,
9.055949211120605,
702.5650024414062,
4.023257732391357,
-9438.6337890625,
-9438.433593... |
[
[
-0.07240000367164612,
1.56850004196167,
0.32030001282691956
],
[
0.02810000069439411,
0.0763000026345253,
0.014600000344216824
],
[
-1.3315000534057617,
-0.5763999819755554,
-0.22169999778270721
],
[
0.8697999715805054,
-0.08380000293254852,
-1.131299972... | [
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.690500259399414,
0,
0
],
[
0,
4.1844000816345215,
0
],
[
0,
0,
2.583099842071533
]
] | {
"object": {
"SMILES": "CC1(C)OCCO1",
"SMILES_relaxed": "CC1(C)OCCO1",
"targets": [
0.7558000087738037,
59.970001220703125,
-6.74298095703125,
2.3156890869140625,
9.058670043945312,
696.1069946289062,
4.013298511505127,
-9438.7763671875,
-9438.5761718... |
[
[
-0.2727000117301941,
1.5263999700546265,
0.01889999955892563
],
[
0.08659999817609787,
0.04320000112056732,
-0.04659999907016754
],
[
-1.105299949645996,
-0.7390999794006348,
-0.23010000586509705
],
[
1.1110999584197998,
-0.31369999051094055,
-1.14370000... | [
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.274100303649902,
0,
0
],
[
0,
4.68779993057251,
0
],
[
0,
0,
4.034900188446045
]
] | {
"object": {
"SMILES": "CC1(O)CCCC1",
"SMILES_relaxed": "CC1(O)CCCC1",
"targets": [
1.2861000299453735,
66.51000213623047,
-7.058633804321289,
1.8503743410110474,
8.909008026123047,
754.861083984375,
4.685174942016602,
-8461.1806640625,
-8460.97558593... |
[
[
0.2094999998807907,
1.4660999774932861,
0.053300000727176666
],
[
-0.0940999984741211,
-0.03189999982714653,
0.0017999999690800905
],
[
-1.496000051498413,
-0.26460000872612,
-0.10010000318288803
],
[
0.6037999987602234,
-0.7290999889373779,
-1.196200013... | [
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.622099876403809,
0,
0
],
[
0,
4.6149001121521,
0
],
[
0,
0,
4.008999824523926
]
] | {
"object": {
"SMILES": "CC1(O)CCOC1",
"SMILES_relaxed": "C[C@@]1(O)CCOC1",
"targets": [
1.1467000246047974,
59.290000915527344,
-6.688558578491211,
1.8585376739501953,
8.547096252441406,
713.30810546875,
4.039802551269531,
-9438.5205078125,
-9438.3203... |
[
[
-0.04019999876618385,
1.5397000312805176,
0.029600000008940697
],
[
0.01590000092983246,
0.026399999856948853,
-0.0006000000284984708
],
[
-1.232699990272522,
-0.6495000123977661,
-0.534500002861023
],
[
1.3442000150680542,
-0.6621000170707703,
-0.292499... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.813300132751465,
0,
0
],
[
0,
3.7196998596191406,
0
],
[
0,
0,
4.086599826812744
]
] | {
"object": {
"SMILES": "CC1(C)C(O)C1O",
"SMILES_relaxed": "CC1(C)[C@H](O)[C@@H]1O",
"targets": [
1.9606000185012817,
60.43000030517578,
-6.179705619812012,
1.5292799472808838,
7.706264495849609,
750.2222900390625,
3.9732978343963623,
-9437.826171875,
... |
[
[
-0.04100000113248825,
1.5800000429153442,
0.012400000356137753
],
[
0.012500000186264515,
0.07259999960660934,
0.012600000016391277
],
[
-1.1657999753952026,
-0.5763999819755554,
-0.3986999988555908
],
[
1.311900019645691,
-0.6672999858856201,
-0.2808000... | [
6,
6,
8,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.988600254058838,
0,
0
],
[
0,
3.6019999980926514,
0
],
[
0,
0,
3.92330002784729
]
] | {
"object": {
"SMILES": "CC1(O)C(O)C1O",
"SMILES_relaxed": "C[C@]1(O)[C@H](O)[C@@H]1O",
"targets": [
0.9839000105857849,
53.189998626708984,
-6.084465980529785,
1.3823384046554565,
7.4695258140563965,
707.3995971679688,
3.3278708457946777,
-10415.3623046875,... |
[
[
-0.21240000426769257,
1.0087000131607056,
-1.8242000341415405
],
[
-0.03060000017285347,
-0.18539999425411224,
-0.9103999733924866
],
[
1.3206000328063965,
-0.6233000159263611,
-0.36980000138282776
],
[
2.615999937057495,
0.09229999780654907,
-0.69249999... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.789999961853027,
0,
0
],
[
0,
4.0630998611450195,
0
],
[
0,
0,
5.275799751281738
]
] | {
"object": {
"SMILES": "CC1C(C)C1(C)C",
"SMILES_relaxed": "C[C@@H]1[C@H](C)C1(C)C",
"targets": [
0.05689999833703041,
74.93000030517578,
-6.79468297958374,
2.2503814697265625,
9.045064926147461,
856.5319213867188,
5.244858741760254,
-7482.77294921875,
... |
[
[
-0.21580000221729279,
0.9793999791145325,
-1.8453999757766724
],
[
-0.03480000048875809,
-0.18860000371932983,
-0.899399995803833
],
[
1.3212000131607056,
-0.6128000020980835,
-0.33809998631477356
],
[
2.61929988861084,
0.09130000323057175,
-0.6686999797... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.604499816894531,
0,
0
],
[
0,
3.7329001426696777,
0
],
[
0,
0,
5.052599906921387
]
] | {
"object": {
"SMILES": "CC1C(C)C1(C)O",
"SMILES_relaxed": "C[C@@H]1[C@H](C)[C@@]1(C)O",
"targets": [
1.3601000308990479,
67.69999694824219,
-6.473588943481445,
2.1007189750671387,
8.57702922821045,
813.2485961914062,
4.604764938354492,
-8460.353515625,
... |
[
[
-0.1623000055551529,
1.5368000268936157,
-0.13050000369548798
],
[
0.006599999964237213,
0.03750000149011612,
-0.004000000189989805
],
[
1.3487999439239502,
-0.617900013923645,
-0.2076999992132187
],
[
2.422800064086914,
0.23829999566078186,
-0.481400012... | [
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.155799865722656,
0,
0
],
[
0,
4.622699737548828,
0
],
[
0,
0,
4.122399806976318
]
] | {
"object": {
"SMILES": "CC1C(O)C1(C)C",
"SMILES_relaxed": "C[C@H]1[C@@H](O)C1(C)C",
"targets": [
1.277500033378601,
67.6500015258789,
-6.481751918792725,
1.970104455947876,
8.45185661315918,
802.7449951171875,
4.607431888580322,
-8460.3291015625,
-846... |
[
[
-0.060499999672174454,
1.5369000434875488,
-0.08739999681711197
],
[
0.04050000011920929,
0.033900000154972076,
0.04690000042319298
],
[
1.3636000156402588,
-0.6963000297546387,
-0.16269999742507935
],
[
2.54259991645813,
0.03420000150799751,
-0.35229998... | [
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.3694000244140625,
0,
0
],
[
0,
4.440700054168701,
0
],
[
0,
0,
4.273799896240234
]
] | {
"object": {
"SMILES": "CC1C(O)C1(C)O",
"SMILES_relaxed": "C[C@H]1[C@@H](O)[C@]1(C)O",
"targets": [
1.052899956703186,
60.529998779296875,
-6.541617393493652,
1.9184026718139648,
8.460020065307617,
758.5936889648438,
3.961651086807251,
-9437.8994140625,
... |
[
[
1.8597999811172485,
-3.8886001110076904,
1.5990999937057495
],
[
1.0368000268936157,
-2.804500102996826,
0.9352999925613403
],
[
0.08500000089406967,
-1.9486000537872314,
1.6553000211715698
],
[
-0.09520000219345093,
-2.0829999446868896,
3.09139990806579... | [
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.171199798583984,
0,
0
],
[
0,
5.354599952697754,
0
],
[
0,
0,
4.420300006866455
]
] | {
"object": {
"SMILES": "CC1N(C)C1(C)C",
"SMILES_relaxed": "C[C@H]1N(C)C1(C)C",
"targets": [
1.2475999593734741,
71.72000122070312,
-5.706227779388428,
2.2313337326049805,
7.937561511993408,
819.6085205078125,
4.917505264282227,
-7919.1005859375,
-7918... |
[
[
-0.12630000710487366,
-0.12639999389648438,
0.0007999999797903001
],
[
-0.07050000131130219,
1.0785000324249268,
0.005400000140070915
],
[
1.2400000095367432,
1.878100037574768,
-0.001500000013038516
],
[
2.4393999576568604,
1.0606000423431396,
-0.015399... | [
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1
] | [
[
7.427000045776367,
0,
0
],
[
0,
3.424800157546997,
0
],
[
0,
0,
1.7435998916625977
]
] | {
"object": {
"SMILES": "C#CCC(=O)C#C",
"SMILES_relaxed": "C#CCC(=O)C#C",
"targets": [
2.94320011138916,
59.97999954223633,
-7.265439510345459,
-1.744249701499939,
5.521190166473389,
873.4893188476562,
2.0284183025360107,
-8328.2197265625,
-8328.015625... |
[
[
-0.15539999306201935,
-0.10279999673366547,
0.0015999999595806003
],
[
-0.052799999713897705,
1.0924999713897705,
0.006000000052154064
],
[
1.2532000541687012,
1.8812999725341797,
-0.0012000000569969416
],
[
2.4435999393463135,
1.052299976348877,
-0.0156... | [
8,
6,
6,
6,
6,
6,
7,
1,
1,
1
] | [
[
6.4907002449035645,
0,
0
],
[
0,
2.874699831008911,
0
],
[
0,
0,
1.743499994277954
]
] | {
"object": {
"SMILES": "C#CCC(=O)C#N",
"SMILES_relaxed": "C#CCC(=O)C#N",
"targets": [
3.0727999210357666,
54.619998931884766,
-7.880417823791504,
-2.5687549114227295,
5.314383506774902,
851.5447998046875,
1.7389707565307617,
-8766.2919921875,
-8766.09... |
[
[
-0.07540000230073929,
-0.12099999934434891,
0.001500000013038516
],
[
-0.05590000003576279,
1.083799958229065,
0.005799999926239252
],
[
1.2417000532150269,
1.9079999923706055,
-0.0008999999845400453
],
[
2.4475998878479004,
1.089900016784668,
-0.0141000... | [
8,
6,
6,
6,
7,
6,
6,
1,
1,
1
] | [
[
6.542099952697754,
0,
0
],
[
0,
3.3012001514434814,
0
],
[
0,
0,
1.7508000135421753
]
] | {
"object": {
"SMILES": "C#CC(=O)CC#N",
"SMILES_relaxed": "C#CC(=O)CC#N",
"targets": [
5.899899959564209,
54.849998474121094,
-7.9919843673706055,
-2.2639873027801514,
5.72527551651001,
846.951171875,
1.7495288848876953,
-8766.4736328125,
-8766.2792968... |
[
[
-0.10719999670982361,
-0.10509999841451645,
0.001500000013038516
],
[
-0.040800001472234726,
1.0914000272750854,
0.005900000222027302
],
[
1.2523000240325928,
1.9052000045776367,
-0.0007999999797903001
],
[
2.4502999782562256,
1.0760999917984009,
-0.0147... | [
8,
6,
6,
6,
7,
6,
7,
1,
1
] | [
[
5.604599952697754,
0,
0
],
[
0,
2.710700035095215,
0
],
[
0,
0,
1.7511999607086182
]
] | {
"object": {
"SMILES": "N#CCC(=O)C#N",
"SMILES_relaxed": "N#CCC(=O)C#N",
"targets": [
2.5897998809814453,
49.529998779296875,
-8.917170524597168,
-3.132030487060547,
5.785140514373779,
825.6378173828125,
1.4585846662521362,
-9204.46875,
-9204.28320312... |
[
[
-0.8452000021934509,
1.333299994468689,
0.3666999936103821
],
[
0.121799997985363,
0.9836999773979187,
-0.2565999925136566
],
[
1.4026999473571777,
1.8235000371932983,
-0.37209999561309814
],
[
2.3208000659942627,
1.3896000385284424,
-1.0190999507904053
... | [
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1
] | [
[
5.354100227355957,
0,
0
],
[
0,
5.107500076293945,
0
],
[
0,
0,
2.4355998039245605
]
] | {
"object": {
"SMILES": "C#CCC(=O)C=O",
"SMILES_relaxed": "C#CCC(=O)C=O",
"targets": [
0.5720000267028809,
53.7599983215332,
-6.996047019958496,
-2.8245418071746826,
4.171505451202393,
848.8184814453125,
2.0275747776031494,
-9339.8349609375,
-9339.6318... |
[
[
-0.15559999644756317,
0.01269999984651804,
0.0024999999441206455
],
[
-0.03460000082850456,
1.2032999992370605,
0.007400000002235174
],
[
1.3580000400543213,
1.8846999406814575,
-0.00139999995008111
],
[
2.3675999641418457,
1.2414000034332275,
-0.0142000... | [
8,
6,
6,
8,
6,
6,
7,
1,
1,
1
] | [
[
4.55109977722168,
0,
0
],
[
0,
4.55679988861084,
0
],
[
0,
0,
1.7490999698638916
]
] | {
"object": {
"SMILES": "N#CCC(=O)C=O",
"SMILES_relaxed": "N#CCC(=O)C=O",
"targets": [
4.817999839782715,
49.130001068115234,
-7.5566020011901855,
-3.268087387084961,
4.285793304443359,
868.7572021484375,
1.7372020483016968,
-9777.8330078125,
-9777.637... |
[
[
0.11699999868869781,
1.4426000118255615,
0.0071000000461936
],
[
0.08070000261068344,
0.16930000483989716,
0.00139999995008111
],
[
-1.1210999488830566,
-0.5529000163078308,
0.008500000461935997
],
[
-2.4261999130249023,
-0.08009999990463257,
0.024399999... | [
7,
6,
7,
6,
8,
6,
6,
1,
1,
1,
1
] | [
[
6.218800067901611,
0,
0
],
[
0,
3.7515997886657715,
0
],
[
0,
0,
0.07109999656677246
]
] | {
"object": {
"SMILES": "C#CC(=N)NC=O",
"SMILES_relaxed": "C#CC(=N)NC=O",
"targets": [
5.293499946594238,
57.619998931884766,
-6.944345474243164,
-1.4013863801956177,
5.542959213256836,
824.0097045898438,
2.1048007011413574,
-9236.080078125,
-9235.8867... |
[
[
-0.029200000688433647,
1.4155999422073364,
-0.149399995803833
],
[
0.0038999998942017555,
0.14890000224113464,
-0.12759999930858612
],
[
-1.139799952507019,
-0.6032999753952026,
-0.22779999673366547
],
[
-2.353100061416626,
-0.016200000420212746,
0.07240... | [
7,
6,
8,
6,
8,
6,
6,
1,
1,
1
] | [
[
6.418399810791016,
0,
0
],
[
0,
3.733299970626831,
0
],
[
0,
0,
0.7383000254631042
]
] | {
"object": {
"SMILES": "C#CC(=N)OC=O",
"SMILES_relaxed": "C#C[C]([NH])OC=O",
"targets": [
4.1392998695373535,
53.349998474121094,
-7.785177230834961,
-1.736086368560791,
6.04909086227417,
833.2371826171875,
1.7555698156356812,
-9776.986328125,
-9776.7... |
[
[
-0.011699999682605267,
1.4168000221252441,
-0.16300000250339508
],
[
-0.003700000001117587,
0.155799999833107,
-0.09870000183582306
],
[
-1.1247999668121338,
-0.608299970626831,
-0.18310000002384186
],
[
-2.3613998889923096,
-0.015399999916553497,
0.0617... | [
7,
6,
8,
6,
8,
6,
7,
1,
1
] | [
[
5.514400005340576,
0,
0
],
[
0,
3.083400011062622,
0
],
[
0,
0,
0.6455000042915344
]
] | {
"object": {
"SMILES": "N#CC(=N)OC=O",
"SMILES_relaxed": "N#C[C]([NH])OC=O",
"targets": [
2.712899923324585,
48.09000015258789,
-8.440972328186035,
-2.4871206283569336,
5.953851222991943,
812.3983764648438,
1.4645440578460693,
-10215.013671875,
-10214... |
[
[
0.9247999787330627,
0.120899997651577,
-0.5964999794960022
],
[
-0.15360000729560852,
0.5375000238418579,
-0.07270000129938126
],
[
-1.319100022315979,
-0.1973000019788742,
-0.24009999632835388
],
[
-2.5446999073028564,
0.15449999272823334,
0.27990001440... | [
7,
6,
7,
6,
7,
6,
7,
1,
1,
1,
1
] | [
[
6.161700248718262,
0,
0
],
[
0,
2.953000068664551,
0
],
[
0,
0,
2.054299831390381
]
] | {
"object": {
"SMILES": "N#CC(=N)NC=N",
"SMILES_relaxed": "N#CC(=N)NC=N",
"targets": [
1.8946000337600708,
58.91999816894531,
-7.224623203277588,
-1.912960410118103,
5.311662197113037,
871.0440063476562,
2.163740634918213,
-9133.0126953125,
-9132.82519... |
[
[
0.26019999384880066,
1.2894999980926514,
0.005200000014156103
],
[
0.021400000900030136,
0.04639999940991402,
0.0020000000949949026
],
[
-1.2573000192642212,
-0.5097000002861023,
0.010900000110268593
],
[
-2.491499900817871,
0.13600000739097595,
0.026599... | [
7,
6,
7,
6,
8,
6,
6,
1,
1,
1,
1
] | [
[
6.625699996948242,
0,
0
],
[
0,
3.686800003051758,
0
],
[
0,
0,
0.04820000007748604
]
] | {
"object": {
"SMILES": "C#CC(=O)NC=N",
"SMILES_relaxed": "C#CC(=O)NC=N",
"targets": [
5.191400051116943,
58.2400016784668,
-6.936182498931885,
-1.3850595951080322,
5.551122665405273,
827.476806640625,
2.1054537296295166,
-9236.03515625,
-9235.83886718... |
[
[
-0.1923999935388565,
1.305299997329712,
0.011599999852478504
],
[
-0.03200000151991844,
0.059700001031160355,
0.003000000026077032
],
[
-1.1639000177383423,
-0.7268999814987183,
0.009700000286102295
],
[
-0.9962999820709229,
-2.0838000774383545,
0.000199... | [
7,
6,
8,
6,
8,
6,
6,
1,
1,
1
] | [
[
5.137099742889404,
0,
0
],
[
0,
5.630800247192383,
0
],
[
0,
0,
0.03590000048279762
]
] | {
"object": {
"SMILES": "C#CC(=O)OC=N",
"SMILES_relaxed": "C#CC(=O)O[CH][NH]",
"targets": [
0.8115000128746033,
54.22999954223633,
-7.828715801239014,
-1.8558164834976196,
5.972899436950684,
836.1160278320312,
1.761311411857605,
-9776.9833984375,
-9776... |
[
[
-0.22370000183582306,
1.3027000427246094,
0.011900000274181366
],
[
-0.021400000900030136,
0.06710000336170197,
0.002400000113993883
],
[
-1.1440000534057617,
-0.7523999810218811,
0.009100000374019146
],
[
-0.9491000175476074,
-2.0880000591278076,
-0.000... | [
7,
6,
8,
6,
8,
6,
7,
1,
1
] | [
[
4.148599624633789,
0,
0
],
[
0,
5.167900085449219,
0
],
[
0,
0,
0.029400000348687172
]
] | {
"object": {
"SMILES": "N#CC(=O)OC=N",
"SMILES_relaxed": "N#CC(=O)O[CH][NH]",
"targets": [
3.5985000133514404,
48.869998931884766,
-8.4790678024292,
-2.6150143146514893,
5.861332416534424,
814.459716796875,
1.4701223373413086,
-10214.9814453125,
-1021... |
[
[
-0.36489999294281006,
0.05869999900460243,
0.005400000140070915
],
[
-0.08179999887943268,
1.222599983215332,
0.00860000029206276
],
[
1.204300045967102,
1.76419997215271,
-0.0007999999797903001
],
[
2.424299955368042,
1.0738999843597412,
-0.015699999406... | [
8,
6,
7,
6,
8,
6,
6,
1,
1,
1
] | [
[
6.19950008392334,
0,
0
],
[
0,
3.476799964904785,
0
],
[
0,
0,
0.049400001764297485
]
] | {
"object": {
"SMILES": "C#CC(=O)NC=O",
"SMILES_relaxed": "C#CC(=O)NC=O",
"targets": [
5.735199928283691,
53.040000915527344,
-7.227344036102295,
-1.8231629133224487,
5.404181003570557,
805.7211303710938,
1.766046166419983,
-9777.5146484375,
-9777.3242... |
[
[
0.12620000541210175,
1.4407999515533447,
0.006300000008195639
],
[
0.05209999904036522,
0.17430000007152557,
0.00139999995008111
],
[
-1.1371999979019165,
-0.5521000027656555,
0.008500000461935997
],
[
-2.4465999603271484,
-0.08309999853372574,
0.0243999... | [
7,
6,
7,
6,
8,
6,
8,
1,
1,
1,
1
] | [
[
5.548099994659424,
0,
0
],
[
0,
3.50600004196167,
0
],
[
0,
0,
0.05660000070929527
]
] | {
"object": {
"SMILES": "N=C(C=O)NC=O",
"SMILES_relaxed": "N=C(C=O)NC=O",
"targets": [
4.872499942779541,
51.5099983215332,
-7.126662254333496,
-2.5687549114227295,
4.5551862716674805,
835.7589111328125,
2.105562448501587,
-10247.6796875,
-10247.491210... |
[
[
-0.020500000566244125,
1.4388999938964844,
-0.07859999686479568
],
[
-0.012799999676644802,
0.17870000004768372,
-0.05009999871253967
],
[
-1.13100004196167,
-0.6057999730110168,
-0.08250000327825546
],
[
-2.3794000148773193,
-0.021299999207258224,
0.045... | [
7,
6,
8,
6,
8,
6,
8,
1,
1,
1
] | [
[
5.687900066375732,
0,
0
],
[
0,
3.544300079345703,
0
],
[
0,
0,
0.31870001554489136
]
] | {
"object": {
"SMILES": "N=C(C=O)OC=O",
"SMILES_relaxed": "[NH][C](C=O)OC=O",
"targets": [
1.2731000185012817,
46.630001068115234,
-7.755244731903076,
-2.8544745445251465,
4.903491497039795,
858.884521484375,
1.7554880380630493,
-10788.6484375,
-10788.... |
[
[
0.9742000102996826,
0.10840000212192535,
-0.49790000915527344
],
[
-0.12540000677108765,
0.5436999797821045,
-0.03269999846816063
],
[
-1.2934000492095947,
-0.16539999842643738,
-0.25440001487731934
],
[
-2.5427000522613525,
0.2037000060081482,
0.1973000... | [
7,
6,
7,
6,
7,
6,
8,
1,
1,
1,
1,
1
] | [
[
6.523499965667725,
0,
0
],
[
0,
3.099100112915039,
0
],
[
0,
0,
1.882599949836731
]
] | {
"object": {
"SMILES": "N=CNC(=N)C=O",
"SMILES_relaxed": "N=CNC(=N)C=O",
"targets": [
1.1294000148773193,
58.22999954223633,
-6.8844804763793945,
-2.424534559249878,
4.459946155548096,
919.8704223632812,
2.4536778926849365,
-9706.525390625,
-9706.3320... |
[
[
0.262800008058548,
1.2925000190734863,
0.004999999888241291
],
[
0.03709999844431877,
0.04830000177025795,
0.0017999999690800905
],
[
-1.245300054550171,
-0.5063999891281128,
0.01080000028014183
],
[
-2.4739999771118164,
0.13930000364780426,
0.0266999993... | [
7,
6,
7,
6,
8,
6,
8,
1,
1,
1,
1
] | [
[
6.048099994659424,
0,
0
],
[
0,
3.421999931335449,
0
],
[
0,
0,
0.05380000174045563
]
] | {
"object": {
"SMILES": "N=CNC(=O)C=O",
"SMILES_relaxed": "N=CNC(=O)C=O",
"targets": [
6.262599945068359,
52.59000015258789,
-6.8409423828125,
-2.42997670173645,
4.410965919494629,
841.7271728515625,
2.0971813201904297,
-10247.494140625,
-10247.2998046... |
[
[
-0.2393999993801117,
1.3135000467300415,
0.011599999852478504
],
[
-0.0272000003606081,
0.07680000364780426,
0.0026000000070780516
],
[
-1.1279000043869019,
-0.7572000026702881,
0.007799999788403511
],
[
-0.9144999980926514,
-2.1048998832702637,
-0.00139... | [
7,
6,
8,
6,
8,
6,
8,
1,
1,
1
] | [
[
4.067200183868408,
0,
0
],
[
0,
5.823299884796143,
0
],
[
0,
0,
0.03200000151991844
]
] | {
"object": {
"SMILES": "N=COC(=O)C=O",
"SMILES_relaxed": "[NH][CH]OC(=O)C=O",
"targets": [
2.0650999546051025,
48.040000915527344,
-7.630072593688965,
-2.8735222816467285,
4.756549835205078,
862.1107177734375,
1.7563045024871826,
-10788.5068359375,
-1... |
[
[
-0.3675000071525574,
0.0551999993622303,
0.004399999976158142
],
[
-0.09640000015497208,
1.2207000255584717,
0.008899999782443047
],
[
1.1937999725341797,
1.7628999948501587,
0.00009999999747378752
],
[
2.4070000648498535,
1.0721999406814575,
-0.01449999... | [
8,
6,
7,
6,
8,
6,
8,
1,
1,
1
] | [
[
5.592299938201904,
0,
0
],
[
0,
3.249799966812134,
0
],
[
0,
0,
0.053599998354911804
]
] | {
"object": {
"SMILES": "O=CNC(=O)C=O",
"SMILES_relaxed": "O=CNC(=O)C=O",
"targets": [
5.838399887084961,
47.279998779296875,
-7.170200347900391,
-2.8190996646881104,
4.351100444793701,
820.9675903320312,
1.7567126750946045,
-10788.9453125,
-10788.7558... |
[
[
0.026599999517202377,
1.455299973487854,
0.009399999864399433
],
[
0.01679999940097332,
0.0038999998942017555,
0.002400000113993883
],
[
0.0006000000284984708,
-1.2029999494552612,
-0.0035000001080334187
],
[
-0.03359999880194664,
-2.64490008354187,
-0.0... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1
] | [
[
4.361400127410889,
0,
0
],
[
0,
6.1483001708984375,
0
],
[
0,
0,
1.7676000595092773
]
] | {
"object": {
"SMILES": "C#CC(=O)C#CC",
"SMILES_relaxed": "C#CC(=O)C#CC",
"targets": [
3.8541998863220215,
65.61000061035156,
-7.238228797912598,
-2.1143245697021484,
5.123903751373291,
974.7891845703125,
2.045996904373169,
-8328.517578125,
-8328.30371... |
[
[
0.036400001496076584,
1.4521000385284424,
0.008799999952316284
],
[
0.00989999994635582,
0.0026000000070780516,
0.010900000110268593
],
[
-0.019300000742077827,
-1.2044999599456787,
0.011599999852478504
],
[
-0.04879999905824661,
-2.6357998847961426,
0.0... | [
6,
6,
6,
6,
8,
6,
7,
1,
1,
1
] | [
[
3.3752999305725098,
0,
0
],
[
0,
5.611299991607666,
0
],
[
0,
0,
1.7634000778198242
]
] | {
"object": {
"SMILES": "CC#CC(=O)C#N",
"SMILES_relaxed": "CC#CC(=O)C#N",
"targets": [
5.263800144195557,
60.310001373291016,
-8.117156028747559,
-2.9034550189971924,
5.2164225578308105,
950.1785888671875,
1.756113886833191,
-8766.615234375,
-8766.4082... |
[
[
0.04470000043511391,
1.448699951171875,
0.008200000040233135
],
[
0.003000000026077032,
-0.0017000000225380063,
-0.00930000003427267
],
[
-0.05429999902844429,
-1.2086999416351318,
-0.023099999874830246
],
[
-0.07500000298023224,
-2.6489999294281006,
-0.... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1
] | [
[
3.254199981689453,
0,
0
],
[
0,
6.352899551391602,
0
],
[
0,
0,
1.7588000297546387
]
] | {
"object": {
"SMILES": "CC#CC(=O)C=O",
"SMILES_relaxed": "CC#CC(=O)C=O",
"targets": [
5.605800151824951,
59.2599983215332,
-6.971556663513184,
-2.87896466255188,
4.092592239379883,
1019.89208984375,
2.0335612297058105,
-9340.0107421875,
-9339.79296875... |
[
[
-0.023600000888109207,
1.4979000091552734,
0.0421999990940094
],
[
-0.0026000000070780516,
0.04259999841451645,
0.004100000020116568
],
[
0.023600000888109207,
-1.1598000526428223,
-0.03189999982714653
],
[
0.026499999687075615,
-2.6270999908447266,
-0.0... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.802000045776367,
0,
0
],
[
0,
6.199699878692627,
0
],
[
0,
0,
3.994800090789795
]
] | {
"object": {
"SMILES": "C#CC(C)C#CC",
"SMILES_relaxed": "C#C[C@H](C)C#CC",
"targets": [
0.7609000205993652,
71.20999908447266,
-6.723933219909668,
1.1183879375457764,
7.845042705535889,
1049.748779296875,
3.316986322402954,
-7383.15966796875,
-7382.92... |
[
[
-0.010099999606609344,
1.4909000396728516,
0.023800000548362732
],
[
0.002099999925121665,
0.03579999879002571,
-0.0017999999690800905
],
[
0.021400000900030136,
-1.1664999723434448,
-0.027000000700354576
],
[
0.016300000250339508,
-2.63070011138916,
-0.... | [
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.28439998626709,
0,
0
],
[
0,
6.201900005340576,
0
],
[
0,
0,
3.064199924468994
]
] | {
"object": {
"SMILES": "CC#CC(C)C#N",
"SMILES_relaxed": "CC#C[C@@H](C)C#N",
"targets": [
4.157599925994873,
66.1500015258789,
-7.26271915435791,
0.5551123023033142,
7.817831039428711,
1024.07177734375,
3.037525177001953,
-7821.47705078125,
-7821.24902... |
[
[
-0.007699999958276749,
1.4886000156402588,
0.018400000408291817
],
[
0.007400000002235174,
0.033799998462200165,
-0.004800000227987766
],
[
0.030700000002980232,
-1.1694999933242798,
-0.02969999983906746
],
[
0.0006000000284984708,
-2.639400005340576,
-0... | [
6,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
3.17930006980896,
0,
0
],
[
0,
5.449000358581543,
0
],
[
0,
0,
3.053100109100342
]
] | {
"object": {
"SMILES": "CC#CC(N)C#N",
"SMILES_relaxed": "CC#C[C@@H](N)C#N",
"targets": [
5.011199951171875,
62.72999954223633,
-7.110334873199463,
0.13061465322971344,
7.240949630737305,
999.9589233398438,
2.7426085472106934,
-8257.9189453125,
-8257.6... |
[
[
-0.03629999980330467,
1.4907000064849854,
0.024000000208616257
],
[
0.016499999910593033,
0.03689999878406525,
0.0008999999845400453
],
[
0.06599999964237213,
-1.1655999422073364,
-0.014800000004470348
],
[
0.08780000358819962,
-2.6342999935150146,
-0.03... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.3443000316619873,
0,
0
],
[
0,
5.843199729919434,
0
],
[
0,
0,
4.016900062561035
]
] | {
"object": {
"SMILES": "C#CC(O)C#CC",
"SMILES_relaxed": "C#C[C@H](O)C#CC",
"targets": [
1.981600046157837,
64.01000213623047,
-6.952508926391602,
0.3347000479698181,
7.2872090339660645,
1005.2562255859375,
2.677246570587158,
-8360.5732421875,
-8360.34... |
[
[
-0.021199999377131462,
1.4823999404907227,
0.012500000186264515
],
[
0.017500000074505806,
0.02879999950528145,
-0.010900000110268593
],
[
0.05700000002980232,
-1.173699975013733,
-0.028200000524520874
],
[
0.06400000303983688,
-2.637500047683716,
-0.050... | [
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1
] | [
[
2.837399959564209,
0,
0
],
[
0,
5.4207000732421875,
0
],
[
0,
0,
3.092900037765503
]
] | {
"object": {
"SMILES": "CC#CC(O)C#N",
"SMILES_relaxed": "CC#C[C@@H](O)C#N",
"targets": [
4.182400226593018,
59.11000061035156,
-7.608303070068359,
-0.269392728805542,
7.3389105796813965,
979.7650146484375,
2.394737958908081,
-8798.833984375,
-8798.613... |
[
[
-0.021700000390410423,
1.4961999654769897,
0.0007999999797903001
],
[
-0.004800000227987766,
0.0406000018119812,
0.012600000016391277
],
[
0.009999999776482582,
-1.163699984550476,
0.04170000180602074
],
[
0.04190000146627426,
-2.622499942779541,
0.01840... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6289000511169434,
0,
0
],
[
0,
6.234799861907959,
0
],
[
0,
0,
3.0552000999450684
]
] | {
"object": {
"SMILES": "CC#CC(C)C=O",
"SMILES_relaxed": "CC#C[C@@H](C)C=O",
"targets": [
2.894700050354004,
67.12000274658203,
-6.606924533843994,
-0.6966114640235901,
5.910312652587891,
1070.458740234375,
3.313258409500122,
-8394.9365234375,
-8394.69... |
[
[
0.051899999380111694,
1.4844000339508057,
-0.016499999910593033
],
[
0.03189999982714653,
0.02969999983906746,
-0.0006000000284984708
],
[
0.0020000000949949026,
-1.173699975013733,
0.02930000051856041
],
[
-0.020500000566244125,
-2.640500068664551,
0.02... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.089200019836426,
0,
0
],
[
0,
5.699900150299072,
0
],
[
0,
0,
2.8666999340057373
]
] | {
"object": {
"SMILES": "CC#CC(O)C=O",
"SMILES_relaxed": "CC#C[C@@H](O)C=O",
"targets": [
2.7774999141693115,
59.52000045776367,
-6.938903331756592,
-1.1374359130859375,
5.8041887283325195,
1001.748779296875,
2.6823625564575195,
-9372.4609375,
-9372.23... |
[
[
-0.051600001752376556,
1.5786999464035034,
-0.03139999881386757
],
[
-0.03350000083446503,
0.03959999978542328,
0.00559999980032444
],
[
0.7645000219345093,
-0.5037000179290771,
1.228700041770935
],
[
2.1705000400543213,
-0.12200000137090683,
1.206300020... | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.842700004577637,
0,
0
],
[
0,
3.5746002197265625,
0
],
[
0,
0,
3.0678000450134277
]
] | {
"object": {
"SMILES": "C#CCC(C)C#C",
"SMILES_relaxed": "C#CC[C@H](C)C#C",
"targets": [
0.14589999616146088,
68.83999633789062,
-7.053191184997559,
1.0639652013778687,
8.117156028747559,
942.822509765625,
3.3202242851257324,
-7382.99169921875,
-7382.7... |
[
[
-0.061000000685453415,
1.580399990081787,
-0.027799999341368675
],
[
-0.032600000500679016,
0.04230000078678131,
0.01850000023841858
],
[
0.7602999806404114,
-0.5052000284194946,
1.2417000532150269
],
[
2.1654000282287598,
-0.1242000013589859,
1.20420002... | [
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.813799858093262,
0,
0
],
[
0,
3.5820000171661377,
0
],
[
0,
0,
3.0789999961853027
]
] | {
"object": {
"SMILES": "C#CCC(C)C#N",
"SMILES_relaxed": "C#CC[C@H](C)C#N",
"targets": [
3.5401999950408936,
63.459999084472656,
-7.638236045837402,
0.5768813490867615,
8.215117454528809,
916.111083984375,
3.041797637939453,
-7821.3076171875,
-7821.094... |
[
[
0.02280000038444996,
1.5779999494552612,
0.015599999576807022
],
[
0.0142000000923872,
0.03849999979138374,
-0.02280000038444996
],
[
-1.4318000078201294,
-0.5360999703407288,
0.029899999499320984
],
[
-2.1350998878479004,
-0.16840000450611115,
1.2563999... | [
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.387800216674805,
0,
0
],
[
0,
3.6161000728607178,
0
],
[
0,
0,
5.305899620056152
]
] | {
"object": {
"SMILES": "C#CC(C)CC#N",
"SMILES_relaxed": "C#C[C@@H](C)CC#N",
"targets": [
3.421099901199341,
63.59000015258789,
-7.621908664703369,
0.5224586129188538,
8.147089004516602,
915.1370239257812,
3.041797637939453,
-7821.3076171875,
-7821.095... |
[
[
0.02710000053048134,
1.5770000219345093,
0.005900000222027302
],
[
0.004900000058114529,
0.038100000470876694,
-0.024700000882148743
],
[
-1.437999963760376,
-0.541100025177002,
0.025299999862909317
],
[
-2.1277999877929688,
-0.17010000348091125,
1.25800... | [
6,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
3.854599952697754,
0,
0
],
[
0,
3.6229000091552734,
0
],
[
0,
0,
4.411100387573242
]
] | {
"object": {
"SMILES": "CC(C#N)CC#N",
"SMILES_relaxed": "C[C@H](C#N)CC#N",
"targets": [
0.6891000270843506,
58.34000015258789,
-9.096766471862793,
0.00816341582685709,
9.10492992401123,
888.8668212890625,
2.761357069015503,
-8259.5693359375,
-8259.365... |
[
[
0.005400000140070915,
1.530900001525879,
0.011800000444054604
],
[
-0.006500000134110451,
0.0729999989271164,
-0.04729999974370003
],
[
-1.4488999843597412,
-0.47130000591278076,
0.12060000002384186
],
[
-2.0137999057769775,
-0.16590000689029694,
1.42659... | [
7,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
3.9307000637054443,
0,
0
],
[
0,
3.4731998443603516,
0
],
[
0,
0,
5.751299858093262
]
] | {
"object": {
"SMILES": "C#CCC(N)C#N",
"SMILES_relaxed": "C#CC[C@H](N)C#N",
"targets": [
2.3424999713897705,
60.220001220703125,
-7.32258415222168,
0.4734781086444855,
7.796061992645264,
901.019775390625,
2.7430436611175537,
-8257.787109375,
-8257.5761... |
[
[
-0.09910000115633011,
1.4946000576019287,
0.06909999996423721
],
[
0.0008999999845400453,
0.039400000125169754,
0.02630000002682209
],
[
0.6873999834060669,
-0.544700026512146,
-1.2568999528884888
],
[
0.015799999237060547,
-0.08640000224113464,
-2.46849... | [
7,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
2.898699998855591,
0,
0
],
[
0,
3.552299976348877,
0
],
[
0,
0,
6.378299713134766
]
] | {
"object": {
"SMILES": "C#CC(N)CC#N",
"SMILES_relaxed": "C#C[C@@H](N)CC#N",
"targets": [
3.170599937438965,
60.15999984741211,
-7.091287136077881,
0.326536625623703,
7.4205451011657715,
885.3082275390625,
2.745492935180664,
-8257.814453125,
-8257.6054... |
[
[
-0.08649999648332596,
1.4960999488830566,
0.07670000195503235
],
[
0.015699999406933784,
0.04740000143647194,
0.017400000244379044
],
[
0.6967999935150146,
-0.5450000166893005,
-1.2621999979019165
],
[
0.00009999999747378752,
-0.09640000015497208,
-2.462... | [
7,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1
] | [
[
2.7439000606536865,
0,
0
],
[
0,
3.5696001052856445,
0
],
[
0,
0,
5.47790002822876
]
] | {
"object": {
"SMILES": "N#CCC(N)C#N",
"SMILES_relaxed": "N#CC[C@H](N)C#N",
"targets": [
0.9884999990463257,
54.959999084472656,
-7.730754375457764,
-0.20136424899101257,
7.529390335083008,
860.1506958007812,
2.4615421295166016,
-8696.0439453125,
-8695... |
[
[
-0.08139999955892563,
1.4493999481201172,
0.023600000888109207
],
[
0.010599999688565731,
0.035599999129772186,
0.020899999886751175
],
[
0.6736000180244446,
-0.5073999762535095,
-1.2757999897003174
],
[
-0.043699998408555984,
-0.11569999903440475,
-2.48... | [
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.057499885559082,
0,
0
],
[
0,
3.4028000831604004,
0
],
[
0,
0,
7.34250020980835
]
] | {
"object": {
"SMILES": "C#CCC(O)C#C",
"SMILES_relaxed": "C#CC[C@H](O)C#C",
"targets": [
1.597599983215332,
61.79999923706055,
-7.091287136077881,
0.6476309895515442,
7.736196994781494,
904.344482421875,
2.674607038497925,
-8360.423828125,
-8360.206054... |
[
[
-0.07930000126361847,
1.4459999799728394,
0.03790000081062317
],
[
0.0210999995470047,
0.042399998754262924,
0.013899999670684338
],
[
0.6826000213623047,
-0.5078999996185303,
-1.2769999504089355
],
[
-0.04610000178217888,
-0.11919999867677689,
-2.474699... | [
8,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1
] | [
[
2.9154999256134033,
0,
0
],
[
0,
3.42110013961792,
0
],
[
0,
0,
6.4390997886657715
]
] | {
"object": {
"SMILES": "C#CCC(O)C#N",
"SMILES_relaxed": "C#CC[C@H](O)C#N",
"targets": [
2.84689998626709,
56.599998474121094,
-7.649120807647705,
0.06530732661485672,
7.714427471160889,
879.0546875,
2.3928332328796387,
-8798.669921875,
-8798.462890625... |
[
[
-0.08190000057220459,
1.445099949836731,
0.00139999995008111
],
[
0.008799999952316284,
0.033799998462200165,
0.015200000256299973
],
[
0.6865000128746033,
-0.5128999948501587,
-1.2726999521255493
],
[
-0.007400000002235174,
-0.08529999852180481,
-2.4839... | [
8,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1
] | [
[
2.890699863433838,
0,
0
],
[
0,
3.4123001098632812,
0
],
[
0,
0,
6.446899890899658
]
] | {
"object": {
"SMILES": "C#CC(O)CC#N",
"SMILES_relaxed": "C#C[C@@H](O)CC#N",
"targets": [
4.833499908447266,
56.70000076293945,
-7.8613691329956055,
0.1632683128118515,
8.024637222290039,
877.2135009765625,
2.395935297012329,
-8798.7275390625,
-8798.52... |
[
[
-0.08540000021457672,
1.4413000345230103,
0.015799999237060547
],
[
0.01720000058412552,
0.04050000011920929,
0.010499999858438969
],
[
0.6902999877929688,
-0.5169000029563904,
-1.2721999883651733
],
[
-0.023800000548362732,
-0.10360000282526016,
-2.4763... | [
8,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1
] | [
[
2.738999843597412,
0,
0
],
[
0,
3.4356000423431396,
0
],
[
0,
0,
5.539400100708008
]
] | {
"object": {
"SMILES": "N#CCC(O)C#N",
"SMILES_relaxed": "N#CC[C@H](O)C#N",
"targets": [
1.4163999557495117,
51.650001525878906,
-8.876354217529297,
-0.45443013310432434,
8.421924591064453,
852.7824096679688,
2.1129367351531982,
-9236.9091796875,
-9236... |
[
[
0.03909999877214432,
1.555999994277954,
0.011500000022351742
],
[
0.03840000182390213,
0.019099999219179153,
0.004900000058114529
],
[
-1.4013999700546265,
-0.5612000226974487,
0.0674000009894371
],
[
-2.121000051498413,
-0.17190000414848328,
1.272500038... | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9344000816345215,
0,
0
],
[
0,
3.610499858856201,
0
],
[
0,
0,
5.3582000732421875
]
] | {
"object": {
"SMILES": "C#CCC(C)C=O",
"SMILES_relaxed": "C#CC[C@H](C)C=O",
"targets": [
2.2671000957489014,
63.7400016784668,
-6.857269287109375,
-0.7537553906440735,
6.103513717651367,
952.1718139648438,
3.3140203952789307,
-8394.630859375,
-8394.406... |
[
[
-0.11379999667406082,
1.6633000373840332,
0.21119999885559082
],
[
0.01080000028014183,
0.16500000655651093,
-0.11640000343322754
],
[
0.7526999711990356,
-0.6402000188827515,
0.9684000015258789
],
[
2.1370999813079834,
-0.20659999549388885,
1.1303999423... | [
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.188599586486816,
0,
0
],
[
0,
3.898099899291992,
0
],
[
0,
0,
3.0608999729156494
]
] | {
"object": {
"SMILES": "CC(C=O)CC#N",
"SMILES_relaxed": "C[C@H](C=O)CC#N",
"targets": [
3.0734000205993652,
58.209999084472656,
-7.431428909301758,
-1.1510416269302368,
6.280387878417969,
884.278076171875,
3.0374438762664795,
-8833.03125,
-8832.819335... |
[
[
-0.2273000031709671,
1.3871999979019165,
0.06279999762773514
],
[
0.0364999994635582,
-0.03709999844431877,
-0.04639999940991402
],
[
-0.01360000018030405,
-0.8449000120162964,
1.1604000329971313
],
[
-1.3481999635696411,
-0.9215999841690063,
1.760499954... | [
6,
7,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.104000091552734,
0,
0
],
[
0,
3.7209999561309814,
0
],
[
0,
0,
5.0087995529174805
]
] | {
"object": {
"SMILES": "C#CCN(C)C=O",
"SMILES_relaxed": "C#CCN(C)C=O",
"targets": [
3.4414000511169434,
60.970001220703125,
-6.846384525299072,
0.5088528990745544,
7.3552374839782715,
873.2449951171875,
3.038994789123535,
-8831.75390625,
-8831.5390625... |
[
[
-0.18960000574588776,
1.4048999547958374,
0.06679999828338623
],
[
0.01730000041425228,
-0.03200000151991844,
-0.02889999933540821
],
[
0.009200000204145908,
-0.8141000270843506,
1.1851999759674072
],
[
-1.3077000379562378,
-0.8374000191688538,
1.8488999... | [
6,
7,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.0839998722076416,
0,
0
],
[
0,
3.7111001014709473,
0
],
[
0,
0,
4.680700302124023
]
] | {
"object": {
"SMILES": "CN(C=O)CC#N",
"SMILES_relaxed": "CN(C=O)CC#N",
"targets": [
3.246500015258789,
56.220001220703125,
-7.377007007598877,
-0.035374801605939865,
7.344352722167969,
848.3536987304688,
2.755343198776245,
-9269.9912109375,
-9269.7861... |
[
[
0.8600000143051147,
1.722100019454956,
0.6306999921798706
],
[
0.16380000114440918,
0.7296000123023987,
-0.06300000101327896
],
[
0.7473000288009644,
0.5745000243186951,
-1.49399995803833
],
[
-0.02500000037252903,
-0.3296000063419342,
-2.334599971771240... | [
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.050600051879883,
0,
0
],
[
0,
3.458899974822998,
0
],
[
0,
0,
5.365499973297119
]
] | {
"object": {
"SMILES": "C#CCC(O)C=O",
"SMILES_relaxed": "C#CC[C@H](O)C=O",
"targets": [
1.8451000452041626,
55.959999084472656,
-7.279046058654785,
-1.1646473407745361,
6.11439847946167,
851.8114013671875,
2.691913604736328,
-9372.310546875,
-9372.105... |
[
[
0.06750000268220901,
1.5152000188827515,
-0.05739999935030937
],
[
0.02319999970495701,
0.12399999797344208,
-0.023399999365210533
],
[
0.6948000192642212,
-0.4862000048160553,
-1.2802000045776367
],
[
-0.01850000023841858,
-0.13760000467300415,
-2.50500... | [
8,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1
] | [
[
2.74399995803833,
0,
0
],
[
0,
3.368100166320801,
0
],
[
0,
0,
5.519900321960449
]
] | {
"object": {
"SMILES": "N#CCC(O)C=O",
"SMILES_relaxed": "N#CC[C@H](O)C=O",
"targets": [
4.124199867248535,
51.869998931884766,
-8.111714363098145,
-1.7252018451690674,
6.386512279510498,
873.5919799804688,
2.402928590774536,
-9810.5205078125,
-9810.32... |
[
[
0.11339999735355377,
1.6088000535964966,
-0.025200000032782555
],
[
0.008500000461935997,
0.07029999792575836,
-0.04439999908208847
],
[
-1.4680999517440796,
-0.4000000059604645,
-0.009999999776482582
],
[
-2.1456000804901123,
-0.05770000070333481,
1.298... | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.970999717712402,
0,
0
],
[
0,
3.530099868774414,
0
],
[
0,
0,
5.21560001373291
]
] | {
"object": {
"SMILES": "C#CC(C)CC=O",
"SMILES_relaxed": "C#C[C@@H](C)CC=O",
"targets": [
2.176800012588501,
63.84000015258789,
-6.8817596435546875,
-0.7864090204238892,
6.095350742340088,
965.4501953125,
3.311598300933838,
-8394.6142578125,
-8394.3906... |
[
[
-0.04520000144839287,
1.604699969291687,
0.15760000050067902
],
[
0.02930000051856041,
0.07090000063180923,
0.02410000003874302
],
[
0.7544999718666077,
-0.37070000171661377,
-1.2705999612808228
],
[
-0.04859999939799309,
-0.01979999989271164,
-2.5074000... | [
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.8633999824523926,
0,
0
],
[
0,
3.4991002082824707,
0
],
[
0,
0,
5.591899871826172
]
] | {
"object": {
"SMILES": "CC(C#N)CC=O",
"SMILES_relaxed": "C[C@H](C#N)CC=O",
"targets": [
2.3598999977111816,
58.720001220703125,
-7.385169982910156,
-1.2054643630981445,
6.179705619812012,
940.0740966796875,
3.032355308532715,
-8832.912109375,
-8832.69... |
[
[
-0.15690000355243683,
1.6754000186920166,
0.045099999755620956
],
[
-0.016499999910593033,
0.14169999957084656,
0.04729999974370003
],
[
0.7444000244140625,
-0.3343999981880188,
1.2049000263214111
],
[
2.0834999084472656,
-0.5550000071525574,
1.144799947... | [
6,
6,
7,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.126399993896484,
0,
0
],
[
0,
3.646199941635132,
0
],
[
0,
0,
2.9475998878479004
]
] | {
"object": {
"SMILES": "C#CC(C)NC=O",
"SMILES_relaxed": "C#C[C@@H](C)NC=O",
"targets": [
3.319999933242798,
61.02000045776367,
-6.89264440536499,
0.5632756948471069,
7.45591926574707,
866.1768188476562,
3.034559488296509,
-8831.9736328125,
-8831.75585... |
[
[
0.15889999270439148,
1.7418999671936035,
0.18410000205039978
],
[
0.05689999833703041,
0.22370000183582306,
-0.039799999445676804
],
[
0.6883000135421753,
-0.20579999685287476,
-1.2798000574111938
],
[
-0.04520000144839287,
-0.6686999797821045,
-2.333800... | [
6,
6,
7,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
2.9481000900268555,
0,
0
],
[
0,
3.3336000442504883,
0
],
[
0,
0,
5.176199913024902
]
] | {
"object": {
"SMILES": "CC(C#N)NC=O",
"SMILES_relaxed": "C[C@H](C#N)NC=O",
"targets": [
3.601599931716919,
56.08000183105469,
-7.485852241516113,
0.02721138671040535,
7.515784740447998,
836.8049926757812,
2.7542002201080322,
-9270.2373046875,
-9270.03... |
[
[
-0.1868000030517578,
1.8971999883651733,
-0.03449999913573265
],
[
0.23360000550746918,
0.428600013256073,
-0.03420000150799751
],
[
1.145900011062622,
0.2685999870300293,
1.0662000179290771
],
[
1.8331999778747559,
-0.8932999968528748,
1.11489999294281
... | [
6,
6,
8,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.770500183105469,
0,
0
],
[
0,
4.537799835205078,
0
],
[
0,
0,
3.021899938583374
]
] | {
"object": {
"SMILES": "C#CC(C)OC=N",
"SMILES_relaxed": "C#C[C@@H](C)O[CH][NH]",
"targets": [
3.2871999740600586,
61.79999923706055,
-7.240949630737305,
0.45170900225639343,
7.689937114715576,
877.734375,
3.0172529220581055,
-8831.0966796875,
-8830.87... |
[
[
0.07599999755620956,
1.7985999584197998,
0.2150000035762787
],
[
-0.163100004196167,
0.35850000381469727,
-0.23149999976158142
],
[
0.3529999852180481,
0.23160000145435333,
-1.5534000396728516
],
[
0.009700000286102295,
-0.8896999955177307,
-2.2399001121... | [
6,
6,
8,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
2.38539981842041,
0,
0
],
[
0,
4.392399787902832,
0
],
[
0,
0,
5.202400207519531
]
] | {
"object": {
"SMILES": "CC(C#N)OC=N",
"SMILES_relaxed": "C[C@H](C#N)O[CH][NH]",
"targets": [
3.4010000228881836,
56.97999954223633,
-7.771572113037109,
-0.06530732661485672,
7.706264495849609,
856.4028930664062,
2.7318053245544434,
-9269.3203125,
-926... |
[
[
0.031599998474121094,
1.8382999897003174,
-0.06120000034570694
],
[
-0.07840000092983246,
0.33230000734329224,
0.16699999570846558
],
[
-1.4867000579833984,
0.041099999099969864,
0.3337000012397766
],
[
-1.8035999536514282,
-1.1007000207901,
0.9785000085... | [
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
4.290499687194824,
0,
0
],
[
0,
4.032199859619141,
0
],
[
0,
0,
3.967100143432617
]
] | {
"object": {
"SMILES": "C#CC(C)OC=O",
"SMILES_relaxed": "C#C[C@@H](C)OC=O",
"targets": [
3.9195001125335693,
57.189998626708984,
-7.559322834014893,
-0.04898049309849739,
7.510342121124268,
865.6651000976562,
2.683777332305908,
-9372.6826171875,
-9372... |
[
[
0.05550000071525574,
1.7388999462127686,
0.20180000364780426
],
[
-0.01080000028014183,
0.23690000176429749,
-0.06379999965429306
],
[
0.5849000215530396,
-0.013399999588727951,
-1.343000054359436
],
[
0.09960000216960907,
-1.05239999294281,
-2.070300102... | [
6,
6,
8,
6,
8,
6,
7,
1,
1,
1,
1,
1
] | [
[
2.290600061416626,
0,
0
],
[
0,
3.8396997451782227,
0
],
[
0,
0,
4.935699939727783
]
] | {
"object": {
"SMILES": "CC(C#N)OC=O",
"SMILES_relaxed": "C[C@H](C#N)OC=O",
"targets": [
4.199699878692627,
52.59000015258789,
-8.163415908813477,
-0.5932081937789917,
7.570207595825195,
852.8656005859375,
2.3978400230407715,
-9810.873046875,
-9810.667... |
[
[
-0.3001999855041504,
1.3641999959945679,
0.16009999811649323
],
[
0.002899999963119626,
-0.0210999995470047,
0.017999999225139618
],
[
0.798799991607666,
-0.2930999994277954,
-1.2800999879837036
],
[
0.05339999869465828,
0.16359999775886536,
-2.519399881... | [
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
2.835900068283081,
0,
0
],
[
0,
3.156100034713745,
0
],
[
0,
0,
6.522800445556641
]
] | {
"object": {
"SMILES": "C#CC(O)CC=O",
"SMILES_relaxed": "C#C[C@@H](O)CC=O",
"targets": [
3.1219000816345215,
56.72999954223633,
-6.805567264556885,
-0.7918513417243958,
6.013716220855713,
939.2042236328125,
2.671722650527954,
-9372.080078125,
-9371.86... |
[
[
-0.11569999903440475,
1.455399990081787,
0.10379999876022339
],
[
0.027899999171495438,
0.05130000039935112,
0.02979999966919422
],
[
0.7394999861717224,
-0.3937000036239624,
-1.259600043296814
],
[
0.01140000019222498,
0.13689999282360077,
-2.4830999374... | [
8,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1
] | [
[
2.8703999519348145,
0,
0
],
[
0,
3.3461999893188477,
0
],
[
0,
0,
5.560600280761719
]
] | {
"object": {
"SMILES": "N#CC(O)CC=O",
"SMILES_relaxed": "N#C[C@@H](O)CC=O",
"targets": [
1.3956999778747559,
51.86000061035156,
-7.439593315124512,
-1.2027432918548584,
6.2395710945129395,
895.0568237304688,
2.388669967651367,
-9810.3291015625,
-9810.... |
[
[
-0.1145000010728836,
1.6085000038146973,
-0.03830000013113022
],
[
-0.01209999993443489,
0.07530000060796738,
-0.023900000378489494
],
[
0.7419999837875366,
-0.4424999952316284,
1.228700041770935
],
[
2.199899911880493,
-0.03449999913573265,
1.1943999528... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.8317999839782715,
0,
0
],
[
0,
3.610799789428711,
0
],
[
0,
0,
3.1066999435424805
]
] | {
"object": {
"SMILES": "CC(C=O)CC=O",
"SMILES_relaxed": "C[C@H](C=O)CC=O",
"targets": [
0.5857999920845032,
59.36000061035156,
-6.925297737121582,
-1.121109127998352,
5.8041887283325195,
963.3698120117188,
3.308060884475708,
-9406.2734375,
-9406.04589... |
[
[
0.08269999921321869,
1.6097999811172485,
0.3765999972820282
],
[
-0.02019999921321869,
0.15289999544620514,
-0.06800000369548798
],
[
0.671999990940094,
-0.11479999870061874,
-1.3210999965667725
],
[
0.034699998795986176,
-0.5827000141143799,
-2.43269991... | [
6,
6,
7,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.7871999740600586,
0,
0
],
[
0,
4.134699821472168,
0
],
[
0,
0,
5.429500102996826
]
] | {
"object": {
"SMILES": "CC(C=O)NC=O",
"SMILES_relaxed": "C[C@H](C=O)NC=O",
"targets": [
2.86299991607666,
56.209999084472656,
-6.938903331756592,
-0.9823310375213623,
5.959293365478516,
873.0684204101562,
3.034613847732544,
-9843.703125,
-9843.4882812... |
[
[
-0.03799999877810478,
1.4645999670028687,
-0.1168999969959259
],
[
0.07890000194311142,
-0.04859999939799309,
0.017000000923871994
],
[
0.714900016784668,
-0.4352000057697296,
1.2336000204086304
],
[
2.05049991607666,
-0.6328999996185303,
1.2075999975204... | [
6,
6,
8,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.875499725341797,
0,
0
],
[
0,
3.5743000507354736,
0
],
[
0,
0,
3.2606000900268555
]
] | {
"object": {
"SMILES": "CC(C=O)OC=N",
"SMILES_relaxed": "C[C@H](C=O)O[CH][NH]",
"targets": [
3.0597000122070312,
57.04999923706055,
-7.2219014167785645,
-1.1129456758499146,
6.108956336975098,
945.7891845703125,
3.0059874057769775,
-9842.81640625,
-98... |
[
[
-0.07689999788999557,
1.506700038909912,
-0.1421000063419342
],
[
0.09700000286102295,
0.0038999998942017555,
0.020899999886751175
],
[
0.751800000667572,
-0.3165999948978424,
1.2553000450134277
],
[
2.047300100326538,
-0.6967999935150146,
1.213600039482... | [
6,
6,
8,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
4.86769962310791,
0,
0
],
[
0,
3.668299913406372,
0
],
[
0,
0,
3.2052998542785645
]
] | {
"object": {
"SMILES": "CC(C=O)OC=O",
"SMILES_relaxed": "C[C@H](C=O)OC=O",
"targets": [
2.3722000122070312,
52.52000045776367,
-7.4695258140563965,
-1.3143099546432495,
6.155215263366699,
924.2222290039062,
2.675450563430786,
-10384.4033203125,
-10384... |
[
[
-0.12690000236034393,
1.3653000593185425,
0.16519999504089355
],
[
-0.032499998807907104,
-0.06319999694824219,
-0.09570000320672989
],
[
-0.03869999945163727,
-0.964900016784668,
1.0307999849319458
],
[
-1.402500033378601,
-1.048699975013733,
1.71580004... | [
6,
7,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.9774999618530273,
0,
0
],
[
0,
3.855299949645996,
0
],
[
0,
0,
5.256899833679199
]
] | {
"object": {
"SMILES": "CN(C=O)CC=O",
"SMILES_relaxed": "CN(C=O)CC=O",
"targets": [
1.2395000457763672,
56.52000045776367,
-6.870874881744385,
-1.2408392429351807,
5.630035877227783,
929.0994873046875,
3.0268313884735107,
-9843.4462890625,
-9843.23144... |
[
[
-0.2029999941587448,
1.4132000207901,
0.11599999666213989
],
[
0.023800000548362732,
0.03849999979138374,
-0.017799999564886093
],
[
0.84170001745224,
-0.2711000144481659,
-1.2939000129699707
],
[
0.11540000140666962,
0.20180000364780426,
-2.539700031280... | [
8,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
2.7297000885009766,
0,
0
],
[
0,
3.2486000061035156,
0
],
[
0,
0,
5.582699775695801
]
] | {
"object": {
"SMILES": "O=CCC(O)C=O",
"SMILES_relaxed": "O=CC[C@H](O)C=O",
"targets": [
1.7229000329971313,
52.540000915527344,
-6.990605354309082,
-1.4177131652832031,
5.572891712188721,
928.289794921875,
2.683042526245117,
-10383.9306640625,
-10383.... |
[
[
-0.6152999997138977,
1.8924000263214111,
-0.7436000108718872
],
[
-0.2549000084400177,
0.5083000063896179,
-0.9333000183105469
],
[
-0.6065999865531921,
-0.4187000095844269,
-0.13770000636577606
],
[
-1.4283000230789185,
-0.351500004529953,
1.12240004539... | [
6,
7,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.710700035095215,
0,
0
],
[
0,
6.200799942016602,
0
],
[
0,
0,
3.5964999198913574
]
] | {
"object": {
"SMILES": "CN=C(C)NC=O",
"SMILES_relaxed": "CN=C(C)NC=O",
"targets": [
1.7589000463485718,
64.29000091552734,
-6.715770244598389,
-0.3238154947757721,
6.39195442199707,
918.5394897460938,
3.3711097240448,
-9302.74609375,
-9302.5234375,
... |
[
[
0.20020000636577606,
1.5084999799728394,
0.23800000548362732
],
[
0.25769999623298645,
0.06750000268220901,
0.14339999854564667
],
[
0.5903000235557556,
-0.535099983215332,
-0.9093000292778015
],
[
1.0334999561309814,
-0.039400000125169754,
-2.2574000358... | [
6,
7,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.797299861907959,
0,
0
],
[
0,
5.86299991607666,
0
],
[
0,
0,
4.062000274658203
]
] | {
"object": {
"SMILES": "CN=C(C)OC=O",
"SMILES_relaxed": "CN=C(C)OC=O",
"targets": [
4.3755998611450195,
58.189998626708984,
-7.039586067199707,
-0.46531471610069275,
6.574271202087402,
919.9046020507812,
3.0075111389160156,
-9843.5166015625,
-9843.291... |
[
[
-0.4392000138759613,
1.808899998664856,
-0.5450999736785889
],
[
-0.08529999852180481,
0.4433000087738037,
-0.8752999901771545
],
[
-0.5640000104904175,
-0.4788999855518341,
-0.1340000033378601
],
[
-1.3986999988555908,
-0.37610000371932983,
0.9409999847... | [
6,
7,
6,
7,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.8609999418258667,
0,
0
],
[
0,
6.317000389099121,
0
],
[
0,
0,
2.8531999588012695
]
] | {
"object": {
"SMILES": "CN=C(N)NC=O",
"SMILES_relaxed": "CN=C(N)NC=O",
"targets": [
0.6445000171661377,
59.34000015258789,
-6.16065788269043,
-0.23401792347431183,
5.926640033721924,
871.8480834960938,
3.0925469398498535,
-9739.8955078125,
-9739.6875,... |
[
[
0.004600000102072954,
1.4508999586105347,
-0.01940000057220459
],
[
0.030400000512599945,
0.00559999980032444,
0.06689999997615814
],
[
0.4684000015258789,
-0.6331999897956848,
-0.932699978351593
],
[
0.534600019454956,
-2.019200086593628,
-0.95050001144... | [
6,
7,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.337399959564209,
0,
0
],
[
0,
5.751299858093262,
0
],
[
0,
0,
3.9514999389648438
]
] | {
"object": {
"SMILES": "CN=CN(C)C=O",
"SMILES_relaxed": "CN=CN(C)C=O",
"targets": [
2.6154000759124756,
65.22000122070312,
-6.762029647827148,
-0.337421178817749,
6.421886920928955,
986.486572265625,
3.3773138523101807,
-9302.630859375,
-9302.41308593... |
[
[
0.04769999906420708,
1.4332000017166138,
0.009200000204145908
],
[
0.027400000020861626,
-0.019200000911951065,
0.0008999999845400453
],
[
-0.005799999926239252,
-1.2257000207901,
-0.00570000009611249
],
[
-0.054099999368190765,
-2.6760001182556152,
-0.0... | [
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
3.143900156021118,
0,
0
],
[
0,
6.952500343322754,
0
],
[
0,
0,
1.8157999515533447
]
] | {
"object": {
"SMILES": "CC#CC(=O)CO",
"SMILES_relaxed": "CC#CC(=O)CO",
"targets": [
4.756100177764893,
61.119998931884766,
-6.919855117797852,
-1.2190700769424438,
5.700785160064697,
1092.053955078125,
2.675532341003418,
-9372.5126953125,
-9372.278320... |
[
[
-0.025699999183416367,
1.5163999795913696,
0.10480000078678131
],
[
0.1412999927997589,
0.004100000020116568,
-0.01510000042617321
],
[
0.6093000173568726,
-0.4431999921798706,
-1.392199993133545
],
[
0.8255000114440918,
0.334199994802475,
-2.29859995841... | [
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.9319000244140625,
0,
0
],
[
0,
7.078800201416016,
0
],
[
0,
0,
3.7625999450683594
]
] | {
"object": {
"SMILES": "CC#CC(=O)CC",
"SMILES_relaxed": "CC#CC(=O)CC",
"targets": [
3.4237000942230225,
68.16999816894531,
-6.870874881744385,
-1.172810673713684,
5.69806432723999,
1147.9697265625,
3.3186187744140625,
-8395.2529296875,
-8395.012695312... |
[
[
0.031099999323487282,
1.4429999589920044,
-0.060600001364946365
],
[
-0.08320000022649765,
-0.0005000000237487257,
-0.09459999948740005
],
[
-1.2467000484466553,
-0.6531999707221985,
0.2029000073671341
],
[
-2.2804999351501465,
-0.09030000120401382,
0.51... | [
6,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.0627999305725098,
0,
0
],
[
0,
7.032199859619141,
0
],
[
0,
0,
1.7141000032424927
]
] | {
"object": {
"SMILES": "CC#CC(=O)NC",
"SMILES_relaxed": "CC#CC(=O)NC",
"targets": [
3.9779000282287598,
65.81999969482422,
-6.762029647827148,
-0.35646915435791016,
6.405560493469238,
1103.5560302734375,
3.036545753479004,
-8832.4033203125,
-8832.1640... |
[
[
0.09730000048875809,
1.3727999925613403,
0.09790000319480896
],
[
0.2159000039100647,
-0.05530000105500221,
0.05380000174045563
],
[
0.4424000084400177,
-0.5667999982833862,
-1.1729999780654907
],
[
0.542900025844574,
0.09719999879598618,
-2.176199913024... | [
6,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
2.538400173187256,
0,
0
],
[
0,
6.946899890899658,
0
],
[
0,
0,
3.320399761199951
]
] | {
"object": {
"SMILES": "CC#CC(=O)OC",
"SMILES_relaxed": "CC#CC(=O)OC",
"targets": [
2.241499900817871,
61.529998779296875,
-7.194690704345703,
-0.8217839002609253,
6.370185375213623,
1066.4659423828125,
2.703124761581421,
-9373.212890625,
-9372.986328... |
[
[
0.14180000126361847,
1.5311000347137451,
0.014800000004470348
],
[
-0.05510000139474869,
0.01889999955892563,
-0.054499998688697815
],
[
-1.5162999629974365,
-0.4049000144004822,
0.025200000032782555
],
[
-2.424099922180176,
0.3862000107765198,
0.0443000... | [
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.502599716186523,
0,
0
],
[
0,
5.012800216674805,
0
],
[
0,
0,
2.003999948501587
]
] | {
"object": {
"SMILES": "C#CCC(=O)CC",
"SMILES_relaxed": "C#CCC(=O)CC",
"targets": [
2.720900058746338,
63.33000183105469,
-6.745702266693115,
-0.39728623628616333,
6.351137638092041,
1004.0902099609375,
3.3032171726226807,
-8394.9091796875,
-8394.6787... |
[
[
-0.07419999688863754,
1.5364999771118164,
-0.10400000214576721
],
[
0.029100000858306885,
0.0215000007301569,
0.053199999034404755
],
[
0.7817000150680542,
-0.40310001373291016,
1.3039000034332275
],
[
1.2417999505996704,
0.37400001287460327,
2.098200082... | [
6,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1491000652313232,
0,
0
],
[
0,
4.63670015335083,
0
],
[
0,
0,
4.6682000160217285
]
] | {
"object": {
"SMILES": "CCC(=O)CC#N",
"SMILES_relaxed": "CCC(=O)CC#N",
"targets": [
5.672699928283691,
58.4900016784668,
-7.396054744720459,
-0.9387927651405334,
6.457261562347412,
976.785400390625,
3.024681568145752,
-8833.19921875,
-8832.9775390625,... |
[
[
-0.3163999915122986,
1.3039000034332275,
-0.41679999232292175
],
[
-0.8626000285148621,
-0.02500000037252903,
-0.2298000007867813
],
[
-0.6280999779701233,
-0.7574999928474426,
0.8855000138282776
],
[
0.048900000751018524,
-0.38909998536109924,
1.8271000... | [
6,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.654399871826172,
0,
0
],
[
0,
5.15310001373291,
0
],
[
0,
0,
3.8786001205444336
]
] | {
"object": {
"SMILES": "C#CCC(=O)NC",
"SMILES_relaxed": "C#CCC(=O)NC",
"targets": [
3.176800012588501,
60.599998474121094,
-6.672231674194336,
0.8707643747329712,
7.542996406555176,
872.5535888671875,
3.037688732147217,
-8832.2216796875,
-8832,
... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.