position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
3.3168,
-3.7956,
2.1985
],
[
7.0852,
-0.8253,
-2.506
],
[
8.3534,
-1.1669,
-2.9483
],
[
4.2725,
-2.5869,
0.4174
],
[
4.057,
-2.3246,
-1.0719
],
[
6.6899,
-3.1425,
-1.9361
],
[
6.2396,
-1.8181,
-1.9898
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
5,
17,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.791,
0,
0
],
[
0,
5.3445,
0
],
[
0,
0,
7.0066999999999995
]
] | {
"object": {
"SMILES": "COCCOc1ccc(B(O)O)c(Cl)c1",
"gap": 5.711669721995
},
"node": null
} |
[
[
2.9625,
-2.7895,
2.7083
],
[
0.4002,
-1.0429,
2.1422
],
[
5.337,
0.23,
1.0741
],
[
5.3885,
-2.1665,
0.7301
],
[
7.4447,
-0.9064,
0.8058
],
[
4.6646,
-0.9907,
0.9459
],
[
6.7376,
0.2868,
1.0164
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
5,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.5753,
0,
0
],
[
0,
6.7507,
0
],
[
0,
0,
3.6947
]
] | {
"object": {
"SMILES": "CON(C)C(=O)c1cc(N)cc(B(O)O)c1",
"gap": 4.88172247797
},
"node": null
} |
[
[
2.9689,
0.5987,
-1.1793
],
[
3.2496,
-3.3459,
0.9782
],
[
4.5991,
-1.7693,
2.2386
],
[
4.2225,
-3.0694,
1.9279
],
[
2.6114,
-2.3037,
0.2881
],
[
3.966,
-0.7255,
1.567
],
[
2.9814,
-0.9805,
0.6009
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
5,
17,
9,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.7951,
0,
0
],
[
0,
5.894500000000001,
0
],
[
0,
0,
4.956300000000001
]
] | {
"object": {
"SMILES": "COc1c(Cl)cc(F)cc1B(O)O",
"gap": 5.589218489270001
},
"node": null
} |
[
[
2.5364,
1.2232,
-0.9895
],
[
4.1408,
-3.9276,
0.1244
],
[
3.5756,
-4.3591,
1.4842
],
[
4.4193,
0.8613,
3.6702
],
[
4.2757,
-0.4335,
3.1851
],
[
3.739,
-2.4474,
0.0277
],
[
3.8528,
-3.1319,
2.3568
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.4773999999999994,
0,
0
],
[
0,
9.6527,
0
],
[
0,
0,
6.5777
]
] | {
"object": {
"SMILES": "COc1cc(C#N)ccc1N1CCCC1",
"gap": 4.525253333815
},
"node": null
} |
[
[
5.5696,
-3.9602,
-1.9639
],
[
5.2762,
-1.1178,
0.3634
],
[
5.5054,
-1.8679,
1.6817
],
[
5.767,
-1.8823,
-0.862
],
[
8.9433,
-1.7552,
2.4436
],
[
7.5527,
-3.3363,
1.6941
],
[
8.8789,
-3.1017,
2.0251
],
[... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8696,
0,
0
],
[
0,
5.0386,
0
],
[
0,
0,
5.684699999999999
]
] | {
"object": {
"SMILES": "COCCCn1cc([N+](=O)[O-])cn1",
"gap": 5.43139245598
},
"node": null
} |
[
[
1.2752,
1.7622,
-0.5864
],
[
4.1361,
-1.6196,
2.4597
],
[
2.3026,
1.1806,
0.0462
],
[
4.8067,
0.4058,
4.3523
],
[
2.9614,
2.9943,
1.6108
],
[
2.934,
1.6643,
1.282
],
[
4.1688,
1.2166,
3.373
],
[
3.5... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.5805,
0,
0
],
[
0,
6.93,
0
],
[
0,
0,
6.9107
]
] | {
"object": {
"SMILES": "C=CC1=C(OC)C(C#N)=C([NH])N[CH]1",
"gap": 3.93476627823
},
"node": null
} |
[
[
3.0663,
1.5618,
-0.4011
],
[
1.3733,
-3.528,
0.783
],
[
2.5988,
0.3079,
-0.3674
],
[
4.3458,
-0.807,
-1.8049
],
[
3.5379,
-3.2899,
-1.0232
],
[
3.2857,
-0.8801,
-0.8976
],
[
2.8716,
-2.177,
-0.5024
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7360999999999995,
0,
0
],
[
0,
6.681799999999999,
0
],
[
0,
0,
4.8605
]
] | {
"object": {
"SMILES": "C=Cc1cc(Cl)ncc1OC",
"gap": 4.726617583185001
},
"node": null
} |
[
[
1.4883,
0.1719,
-0.8821
],
[
4.9972,
2.5276,
5.2234
],
[
2.3692,
-0.1544,
0.0726
],
[
2.7687,
2.1453,
1.0412
],
[
3.2533,
2.969,
2.0366
],
[
2.8786,
0.738,
1.1219
],
[
3.8765,
2.3561,
3.1383
],
[
3.... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.8377,
0,
0
],
[
0,
5.509399999999999,
0
],
[
0,
0,
7.5027
]
] | {
"object": {
"SMILES": "C=Cc1ccc(OC)nc1Cl",
"gap": 4.963356633120001
},
"node": null
} |
[
[
1.5667,
1.1507,
-0.0878
],
[
5.7005,
-0.8849,
-4.8122
],
[
1.9464,
-0.1303,
-0.0122
],
[
3.5014,
-0.2016,
-1.9807
],
[
4.0872,
-2.3112,
-2.9587
],
[
2.6951,
-0.8594,
-1.0487
],
[
4.2019,
-0.9167,
-2.9568
... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.406,
0,
0
],
[
0,
4.9962,
0
],
[
0,
0,
6.3498
]
] | {
"object": {
"SMILES": "C=Cc1cc(OC)cnc1Cl",
"gap": 4.8953281704950005
},
"node": null
} |
[
[
2.4076,
1.0835,
0.3812
],
[
5.5227,
0.6293,
-3.9136
],
[
2.3043,
-0.2278,
0.1327
],
[
3.7886,
-0.4025,
-1.9178
],
[
2.7136,
-2.3584,
-1.0572
],
[
2.9426,
-0.9827,
-0.9533
],
[
4.3535,
-1.1911,
-2.9154
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.5143,
0,
0
],
[
0,
5.364,
0
],
[
0,
0,
5.9811
]
] | {
"object": {
"SMILES": "C=Cc1cnc(Cl)c(OC)c1",
"gap": 4.775598076274999
},
"node": null
} |
[
[
2.7928,
1.614,
-0.2925
],
[
1.2893,
-3.5152,
1.0991
],
[
2.367,
0.3495,
-0.1788
],
[
4.0557,
-0.7956,
-1.6665
],
[
4.2038,
-3.1934,
-1.6076
],
[
3.0409,
-0.8437,
-0.7097
],
[
4.6456,
-1.9774,
-2.1138
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.430400000000001,
0,
0
],
[
0,
6.5647,
0
],
[
0,
0,
5.1417
]
] | {
"object": {
"SMILES": "C=Cc1cc(Cl)cnc1OC",
"gap": 4.65858912056
},
"node": null
} |
[
[
1.5381,
-0.1348,
0.9403
],
[
5.6617,
4.2865,
-3.4202
],
[
2.5136,
-0.0214,
0.0303
],
[
2.5133,
2.4975,
-0.3074
],
[
4.0478,
1.1451,
-1.5303
],
[
3.0132,
1.2094,
-0.5931
],
[
3.0473,
3.5998,
-0.9432
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5351,
0,
0
],
[
0,
6.3876,
0
],
[
0,
0,
5.5788
]
] | {
"object": {
"SMILES": "C=Cc1cnc(OC)c(Cl)c1",
"gap": 4.91981841704
},
"node": null
} |
[
[
3.0561,
1.4271,
0.8729
],
[
4.0142,
-2.4523,
-2.9502
],
[
3.2971,
0.5408,
-0.1007
],
[
4.0218,
1.6021,
-4.1304
],
[
4.0252,
0.2516,
-3.7948
],
[
3.739,
4.0424,
-3.4046
],
[
3.7813,
2.5455,
-3.1289
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.136,
0,
0
],
[
0,
8.1769,
0
],
[
0,
0,
7.047599999999999
]
] | {
"object": {
"SMILES": "C=Cc1nc(CO)ccc1OC",
"gap": 4.557906995875001
},
"node": null
} |
[
[
2.0078,
1.192,
-0.1907
],
[
5.2572,
0.8505,
4.0464
],
[
1.9764,
-0.1239,
0.0538
],
[
3.5184,
-0.23,
2.0673
],
[
2.5047,
-2.2327,
1.2325
],
[
4.5277,
-3.3033,
4.102
],
[
2.6732,
-0.8497,
1.1238
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.566,
0,
0
],
[
0,
6.5377,
0
],
[
0,
0,
6.1236999999999995
]
] | {
"object": {
"SMILES": "C=Cc1cnc(CO)c(OC)c1",
"gap": 4.8082517383350005
},
"node": null
} |
[
[
1.5866,
0.1087,
-0.8112
],
[
5.8253,
0.5062,
0.9219
],
[
2.5428,
0.1476,
0.1239
],
[
3.8254,
-3.2565,
2.2904
],
[
2.7631,
-3.2706,
1.3916
],
[
5.664,
-2.001,
3.431
],
[
4.5318,
-2.0617,
2.4669
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.516,
0,
0
],
[
0,
5.6792,
0
],
[
0,
0,
5.361000000000001
]
] | {
"object": {
"SMILES": "C=Cc1nccc(C=O)c1OC",
"gap": 4.264024037335
},
"node": null
} |
[
[
0.8412,
-0.0411,
0.6631
],
[
6.3692,
-1.4496,
-2.3779
],
[
2.0323,
-0.1919,
0.0695
],
[
3.8802,
-1.4142,
-1.0406
],
[
2.0529,
-2.7146,
-0.196
],
[
4.2859,
-5.1612,
-1.6481
],
[
2.6433,
-1.4489,
-0.3844
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1034,
0,
0
],
[
0,
6.8965000000000005,
0
],
[
0,
0,
3.9777
]
] | {
"object": {
"SMILES": "C=Cc1cnc(C=O)c(OC)c1",
"gap": 4.361985023515
},
"node": null
} |
[
[
2.2289,
1.0447,
0.6466
],
[
5.0208,
-5.8641,
0.3865
],
[
2.1226,
-0.2113,
0.1962
],
[
4.2189,
-1.2273,
1.2142
],
[
2.7669,
-2.5932,
-0.0806
],
[
6.2744,
-2.2126,
2.2135
],
[
3.044,
-1.3255,
0.4536
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6049999999999995,
0,
0
],
[
0,
8.373899999999999,
0
],
[
0,
0,
3.4387
]
] | {
"object": {
"SMILES": "C=Cc1cnc(OC)c(C=O)c1",
"gap": 4.313004530424999
},
"node": null
} |
[
[
1.1396,
-0.2665,
-0.2668
],
[
1.4081,
5.0588,
0.0553
],
[
2.3768,
-0.1035,
0.2183
],
[
2.4535,
2.4252,
0.3513
],
[
5.2584,
4.5799,
1.5339
],
[
4.3568,
1.1362,
1.0405
],
[
3.0464,
1.1654,
0.5305
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4051,
0,
0
],
[
0,
7.398499999999999,
0
],
[
0,
0,
2.7830000000000004
]
] | {
"object": {
"SMILES": "C=Cc1cnc(C#N)c(OC)c1",
"gap": 4.459946009695001
},
"node": null
} |
[
[
2.4117,
1.3186,
0.1685
],
[
4.4714,
-5.1142,
-3.007
],
[
2.2758,
-0.0112,
0.099
],
[
3.9423,
-0.5309,
-1.7463
],
[
5.5409,
-1.0876,
-3.529
],
[
2.7254,
-2.3067,
-0.7306
],
[
2.9871,
-0.932,
-0.7964
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.7628,
0,
0
],
[
0,
7.5499,
0
],
[
0,
0,
5.1894
]
] | {
"object": {
"SMILES": "C=Cc1cnc(OC)c(C#N)c1",
"gap": 4.693963921125
},
"node": null
} |
[
[
1.2055,
0.7384,
1.0266
],
[
5.3966,
-1.296,
-1.9476
],
[
2.1136,
0.2991,
0.1457
],
[
2.6206,
2.4706,
-1.0424
],
[
4.4837,
2.5404,
-2.5631
],
[
2.8978,
1.1273,
-0.7801
],
[
3.4235,
3.1712,
-1.9338
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6588,
0,
0
],
[
0,
6.8035,
0
],
[
0,
0,
4.9324
]
] | {
"object": {
"SMILES": "C=Cc1cc(F)cnc1OC",
"gap": 4.59872407345
},
"node": null
} |
[
[
2.5024,
1.1735,
-0.41
],
[
4.8741,
-5.6335,
1.5117
],
[
2.2502,
-0.14,
-0.3446
],
[
4.4271,
-0.9503,
0.6876
],
[
2.7055,
-2.521,
0.1708
],
[
3.1329,
-1.1909,
0.1724
],
[
5.1724,
-2.0079,
1.1472
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1185,
0,
0
],
[
0,
8.141200000000001,
0
],
[
0,
0,
2.9238
]
] | {
"object": {
"SMILES": "C=Cc1cnc(OC)c(F)c1",
"gap": 4.8953281704950005
},
"node": null
} |
[
[
1.7613,
-0.0885,
1.1448
],
[
3.6327,
6.0738,
-2.0514
],
[
2.6471,
-0.1042,
0.1416
],
[
2.7453,
2.3693,
-0.4045
],
[
4.0763,
0.8303,
-1.6583
],
[
4.1946,
3.0538,
-2.1901
],
[
3.1431,
1.0461,
-0.6281
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.4165,
0,
0
],
[
0,
8.1661,
0
],
[
0,
0,
4.7238
]
] | {
"object": {
"SMILES": "C=Cc1cncc(SC)c1",
"gap": 4.69668505963
},
"node": null
} |
[
[
2.6002,
-1.0945,
-0.0732
],
[
6.5052,
0.7806,
-1.9841
],
[
2.0705,
0.1336,
-0.141
],
[
2.9918,
3.7393,
-0.7487
],
[
4.2527,
3.5695,
-1.2874
],
[
2.241,
2.6273,
-0.3237
],
[
2.8148,
1.3505,
-0.4974
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7736,
0,
0
],
[
0,
6.6975,
0
],
[
0,
0,
3.6425
]
] | {
"object": {
"SMILES": "C=Cc1nc(OC)ccc1N",
"gap": 4.171505328165001
},
"node": null
} |
[
[
1.4321,
-0.3809,
1.0536
],
[
5.3039,
5.041,
-2.2804
],
[
2.4546,
-0.0351,
0.2606
],
[
2.1914,
2.4908,
0.271
],
[
3.9426,
1.4766,
-1.006
],
[
2.8518,
1.3164,
-0.1505
],
[
2.6228,
3.7366,
-0.1605
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4245,
0,
0
],
[
0,
7.5244,
0
],
[
0,
0,
4.7117
]
] | {
"object": {
"SMILES": "C=Cc1cnc(OC)c(N)c1",
"gap": 4.62049318149
},
"node": null
} |
[
[
1.7709,
0.0059,
-0.9415
],
[
3.1211,
-4.5794,
1.7656
],
[
5.4741,
-2.8966,
4.8262
],
[
2.5443,
0.205,
0.1338
],
[
2.8269,
-2.1925,
0.9417
],
[
3.8726,
-0.4107,
2.1295
],
[
3.3567,
-3.095,
1.847
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9110000000000005,
0,
0
],
[
0,
6.3549999999999995,
0
],
[
0,
0,
6.9947
]
] | {
"object": {
"SMILES": "C=Cc1cnc(OC)c(C)c1",
"gap": 4.971520048635
},
"node": null
} |
[
[
0.4914,
-1.7892,
-0.8862
],
[
5.311,
-3.0424,
3.5921
],
[
4.6989,
1.1174,
1.2185
],
[
1.4246,
-1.1171,
-0.1987
],
[
3.2119,
-3.4405,
2.2203
],
[
2.272,
-2.9702,
1.3068
],
[
4.2598,
-2.5998,
2.604
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2044,
0,
0
],
[
0,
6.517899999999999,
0
],
[
0,
0,
6.1312
]
] | {
"object": {
"SMILES": "C=Cc1ccc(C)nc1OC",
"gap": 4.74566555272
},
"node": null
} |
[
[
3.0411,
-1.2631,
0.2282
],
[
1.873,
2.7488,
0.9626
],
[
5.2943,
3.8473,
-4.0167
],
[
2.4636,
-0.0585,
0.1292
],
[
3.226,
3.4528,
-1.0331
],
[
3.7409,
0.9016,
-1.7947
],
[
2.6996,
2.4291,
-0.2592
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.332199999999999,
0,
0
],
[
0,
6.8742,
0
],
[
0,
0,
6.6094
]
] | {
"object": {
"SMILES": "C=Cc1cnc(OC)cc1C",
"gap": 5.12118266641
},
"node": null
} |
[
[
2.441,
1.5307,
0.3912
],
[
3.3874,
-5.6797,
-0.0959
],
[
2.0551,
0.2597,
0.2289
],
[
4.316,
-0.8813,
0.4277
],
[
2.3384,
-2.1881,
0.0653
],
[
6.546,
-2.0758,
0.6532
],
[
2.9163,
-0.9341,
0.2437
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.182900000000001,
0,
0
],
[
0,
8.8599,
0
],
[
0,
0,
2.5603
]
] | {
"object": {
"SMILES": "C=Cc1cc(CN)nc(OC)c1",
"gap": 4.85995336993
},
"node": null
} |
[
[
0.8693,
0.892,
0.1865
],
[
5.5943,
0.6891,
-4.4309
],
[
1.621,
-0.215,
0.155
],
[
3.2074,
0.3976,
-1.6854
],
[
2.1703,
-3.0812,
-0.4957
],
[
4.295,
-1.3413,
-2.9264
],
[
2.5553,
-0.5764,
-0.9291
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2377,
0,
0
],
[
0,
5.6214,
0
],
[
0,
0,
6.5751
]
] | {
"object": {
"SMILES": "C=Cc1cc(OC)cnc1CN",
"gap": 5.123903804915001
},
"node": null
} |
[
[
3.4786,
1.3002,
0.4243
],
[
0.741,
-3.431,
-0.0654
],
[
2.9701,
0.1247,
0.0319
],
[
3.543,
-3.609,
0.2079
],
[
5.7088,
-4.9154,
0.4274
],
[
5.0208,
-1.3318,
0.2365
],
[
3.6318,
-1.1834,
0.1344
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9173,
0,
0
],
[
0,
9.113,
0
],
[
0,
0,
2.8695
]
] | {
"object": {
"SMILES": "C=Cc1cnc(CN)cc1OC",
"gap": 5.110298112390001
},
"node": null
} |
[
[
2.4668,
1.3429,
-0.0175
],
[
4.4395,
-5.811,
-0.5581
],
[
2.1055,
0.0547,
0.0445
],
[
4.3263,
-1.0546,
-0.5095
],
[
6.5382,
-2.1912,
-1.0676
],
[
2.4093,
-2.4,
-0.0543
],
[
2.9558,
-1.1211,
-0.1741
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9307,
0,
0
],
[
0,
8.708,
0
],
[
0,
0,
2.8751
]
] | {
"object": {
"SMILES": "C=Cc1cnc(OC)c(CN)c1",
"gap": 4.99601029518
},
"node": null
} |
[
[
2.8942,
0.5768,
-0.9942
],
[
3.9123,
1.84,
1.6912
],
[
2.6455,
-3.0673,
0.8793
],
[
5.0639,
-3.1427,
5.0548
],
[
2.5611,
-0.3097,
-0.0462
],
[
4.5118,
-0.0462,
3.2048
],
[
3.9007,
0.3676,
2.0276
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.0508,
0,
0
],
[
0,
6.4552,
0
],
[
0,
0,
7.8824000000000005
]
] | {
"object": {
"SMILES": "C=Cc1c(C)cc(OC)nc1C",
"gap": 5.16472088249
},
"node": null
} |
[
[
1.3286,
0.4622,
-0.8203
],
[
5.6819,
0.3419,
5.0329
],
[
2.1131,
-0.1105,
0.1
],
[
2.7398,
1.9629,
1.4262
],
[
3.5905,
-0.1749,
2.0841
],
[
3.3882,
3.9684,
2.7687
],
[
2.8114,
0.5715,
1.2016
],
[
3.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.539199999999999,
0,
0
],
[
0,
6.0185,
0
],
[
0,
0,
7.2997
]
] | {
"object": {
"SMILES": "C=Cc1cc(C=O)nc(OC)c1",
"gap": 4.64770456654
},
"node": null
} |
[
[
1.9237,
1.0453,
-0.0746
],
[
4.0507,
-5.8826,
0.3749
],
[
1.5898,
-0.2512,
-0.1205
],
[
3.8154,
-1.1363,
-0.8332
],
[
4.7227,
-2.1787,
-0.9243
],
[
1.0126,
-3.0664,
0.8845
],
[
2.5629,
-1.3536,
-0.2295
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.636,
0,
0
],
[
0,
8.6035,
0
],
[
0,
0,
2.5515
]
] | {
"object": {
"SMILES": "C=Cc1ccnc(OC)c1C=O",
"gap": 4.54974358036
},
"node": null
} |
[
[
1.5103,
0.7839,
0.1469
],
[
6.7356,
-2.8521,
1.8832
],
[
1.6402,
-0.4036,
-0.4553
],
[
3.796,
-1.1486,
0.5433
],
[
3.2064,
-3.7888,
0.2572
],
[
0.975,
-3.3542,
-0.7016
],
[
2.5638,
-1.4709,
-0.0168
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3913,
0,
0
],
[
0,
6.3798,
0
],
[
0,
0,
3.9707999999999997
]
] | {
"object": {
"SMILES": "C=Cc1cc(OC)ncc1C=O",
"gap": 4.81641515385
},
"node": null
} |
[
[
2.6615,
-1.3321,
0.1052
],
[
1.1954,
4.9783,
0.0402
],
[
2.1546,
-0.0936,
0.1133
],
[
2.3311,
2.3806,
0.0282
],
[
5.0256,
2.1017,
-0.1965
],
[
5.4155,
4.563,
-0.2971
],
[
4.5055,
3.4057,
-0.1877
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9566,
0,
0
],
[
0,
8.2616,
0
],
[
0,
0,
1.7854
]
] | {
"object": {
"SMILES": "C=Cc1cc(OC)c(C=O)cn1",
"gap": 4.57695496541
},
"node": null
} |
[
[
1.7845,
-1.6902,
-0.3406
],
[
4.4779,
4.0032,
3.3491
],
[
1.8544,
-0.3666,
-0.1432
],
[
4.3443,
1.2279,
2.8985
],
[
4.2112,
-0.1275,
2.5974
],
[
1.9719,
2.6496,
0.3363
],
[
2.7455,
1.6485,
1.1102
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3794,
0,
0
],
[
0,
7.469900000000001,
0
],
[
0,
0,
5.461399999999999
]
] | {
"object": {
"SMILES": "C=Cc1nccc(OC)c1C=O",
"gap": 4.552464718865
},
"node": null
} |
[
[
0.937,
-0.1148,
-0.3515
],
[
4.5308,
5.5635,
1.7926
],
[
2.1828,
-0.1734,
0.1318
],
[
4.2628,
0.8249,
1.0822
],
[
3.0859,
3.273,
0.925
],
[
6.377,
1.7412,
2.0372
],
[
4.9993,
1.9298,
1.5118
],
[
2.9... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5011,
0,
0
],
[
0,
7.3827,
0
],
[
0,
0,
3.0873
]
] | {
"object": {
"SMILES": "C=Cc1cc(C=O)c(OC)cn1",
"gap": 4.002794740855
},
"node": null
} |
[
[
2.0065,
1.0995,
1.033
],
[
4.094,
-2.914,
-2.1484
],
[
2.5252,
0.1713,
0.2206
],
[
4.1205,
1.0474,
-3.6056
],
[
4.137,
-0.2755,
-3.1787
],
[
3.5376,
3.4451,
-3.1555
],
[
3.5823,
2.0165,
-2.7547
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.5559999999999996,
0,
0
],
[
0,
7.9071,
0
],
[
0,
0,
6.5791
]
] | {
"object": {
"SMILES": "C=Cc1nc(C=O)ccc1OC",
"gap": 4.547022441855001
},
"node": null
} |
[
[
2.6447,
-1.2323,
-0.0656
],
[
6.2538,
0.1712,
-2.6344
],
[
2.2598,
0.0436,
0.0611
],
[
3.2937,
3.5315,
-1.0443
],
[
4.4224,
3.2139,
-1.7597
],
[
1.3276,
2.9377,
0.3265
],
[
2.5315,
2.5181,
-0.4188
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4323,
0,
0
],
[
0,
6.5920000000000005,
0
],
[
0,
0,
4.0451
]
] | {
"object": {
"SMILES": "C=Cc1nc(OC)ccc1C=O",
"gap": 4.582397242420001
},
"node": null
} |
[
[
2.8377,
1.5521,
-0.0695
],
[
1.0826,
-3.6376,
0.1421
],
[
2.3414,
0.3609,
0.2905
],
[
3.3458,
-2.9915,
1.7033
],
[
4.1734,
-0.4,
1.8474
],
[
5.2427,
-3.5738,
3.2233
],
[
3.0621,
-0.6789,
1.0358
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.880400000000001,
0,
0
],
[
0,
7.0342,
0
],
[
0,
0,
4.383
]
] | {
"object": {
"SMILES": "C=Cc1cnc(C=O)cc1OC",
"gap": 4.37014843903
},
"node": null
} |
[
[
1.6254,
-0.1228,
1.063
],
[
3.5409,
5.4344,
-1.8621
],
[
2.2812,
-0.3021,
-0.0909
],
[
2.6224,
2.1065,
-0.6758
],
[
4.3119,
2.7274,
-2.2728
],
[
4.5174,
-0.8654,
-2.125
],
[
2.9714,
0.7635,
-0.8406
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.1907,
0,
0
],
[
0,
8.2881,
0
],
[
0,
0,
4.5154
]
] | {
"object": {
"SMILES": "C=Cc1cc(OC)cnc1C=O",
"gap": 4.7511078297300005
},
"node": null
} |
[
[
0.7014,
-0.0208,
0.0089
],
[
6.204,
-0.0179,
-0.3581
],
[
2.0311,
0.1121,
0.1077
],
[
2.2267,
2.6116,
-0.2317
],
[
3.0195,
3.7307,
-0.4767
],
[
5.3058,
4.686,
-0.8757
],
[
2.7971,
1.3383,
-0.1439
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6616,
0,
0
],
[
0,
6.9174999999999995,
0
],
[
0,
0,
1.7543
]
] | {
"object": {
"SMILES": "C=Cc1ccc(C=O)nc1OC",
"gap": 4.078986618995
},
"node": null
} |
[
[
2.9736,
1.307,
1.2878
],
[
0.5081,
-3.3815,
0.7455
],
[
2.4352,
0.3026,
0.5835
],
[
5.0415,
-2.1739,
-0.7021
],
[
4.2935,
-3.3259,
-0.5503
],
[
5.2258,
0.2983,
-0.6897
],
[
4.4531,
-0.9382,
-0.374
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9030000000000005,
0,
0
],
[
0,
6.4646,
0
],
[
0,
0,
2.7058
]
] | {
"object": {
"SMILES": "C=Cc1c(C=O)ccnc1OC",
"gap": 4.266745175840001
},
"node": null
} |
[
[
1.0792,
-0.0438,
1.0513
],
[
5.782,
0.0499,
-1.8255
],
[
2.072,
-0.1167,
0.156
],
[
2.2521,
-2.6271,
-0.0869
],
[
4.1935,
-3.5433,
-1.1554
],
[
2.4346,
-5.1158,
-0.3256
],
[
2.9654,
-3.7542,
-0.5192
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9467,
0,
0
],
[
0,
7.256600000000001,
0
],
[
0,
0,
4.4075999999999995
]
] | {
"object": {
"SMILES": "C=Cc1cc(C=O)cnc1OC",
"gap": 4.601445211955
},
"node": null
} |
[
[
0.7628,
0.0671,
-0.096
],
[
5.7741,
-0.0805,
2.1269
],
[
2.0785,
0.1249,
0.1483
],
[
4.7877,
2.4574,
1.3669
],
[
4.9237,
4.897,
1.2207
],
[
2.4098,
2.6233,
0.053
],
[
2.8428,
1.3452,
0.4373
],
[
4.2... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.474,
0,
0
],
[
0,
7.0162,
0
],
[
0,
0,
3.5939
]
] | {
"object": {
"SMILES": "C=Cc1cnc(C#N)cc1OC",
"gap": 4.65858912056
},
"node": null
} |
[
[
2.6296,
1.0952,
-0.5854
],
[
2.0862,
-3.8792,
1.3611
],
[
2.5761,
-0.0992,
0.0171
],
[
3.5385,
0.5562,
2.2685
],
[
4.0127,
0.174,
3.5126
],
[
3.1039,
-0.4199,
1.3516
],
[
3.1798,
-1.7665,
1.7615
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.0211,
0,
0
],
[
0,
6.5803,
0
],
[
0,
0,
5.8109
]
] | {
"object": {
"SMILES": "C=Cc1ccnc(F)c1OC",
"gap": 4.917097278535
},
"node": null
} |
[
[
2.5007,
1.7036,
-0.6802
],
[
0.9925,
-3.4043,
0.7146
],
[
2.2442,
0.4127,
-0.4207
],
[
4.6738,
-1.9171,
-2.2306
],
[
3.1996,
-3.1968,
-1.0375
],
[
2.9507,
-0.7684,
-0.9297
],
[
4.0532,
-0.7533,
-1.7893
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3805,
0,
0
],
[
0,
6.6728,
0
],
[
0,
0,
4.2754
]
] | {
"object": {
"SMILES": "C=Cc1c(F)cncc1OC",
"gap": 4.917097278535
},
"node": null
} |
[
[
1.8489,
1.4574,
-0.377
],
[
4.6266,
-3.1966,
4.5065
],
[
2.158,
0.253,
0.118
],
[
3.3086,
0.9927,
2.2741
],
[
3.951,
0.6241,
3.4408
],
[
2.8542,
-0.0098,
1.3854
],
[
3.0987,
-1.3215,
1.7739
],
[
3.7... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3034,
0,
0
],
[
0,
6.6723,
0
],
[
0,
0,
6.6851
]
] | {
"object": {
"SMILES": "C=Cc1ccnc(OC)c1F",
"gap": 4.90893386302
},
"node": null
} |
[
[
2.4425,
1.4723,
0.1796
],
[
3.1953,
-5.3801,
2.55
],
[
2.2075,
0.1552,
0.1853
],
[
3.7531,
-0.5138,
2.0785
],
[
2.4284,
-2.1812,
0.9621
],
[
2.8071,
-0.8428,
1.0863
],
[
4.2369,
-1.549,
2.8562
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6373000000000006,
0,
0
],
[
0,
8.4556,
0
],
[
0,
0,
4.3484
]
] | {
"object": {
"SMILES": "C=Cc1cc(F)nc(OC)c1",
"gap": 4.922539555545001
},
"node": null
} |
[
[
2.9032,
1.5341,
0.0295
],
[
1.4207,
-3.7477,
-0.3044
],
[
2.4789,
0.3018,
-0.2761
],
[
4.0989,
-0.226,
-2.1369
],
[
3.4067,
-2.8633,
-2.1124
],
[
3.1324,
-0.6263,
-1.2115
],
[
2.7786,
-2.0005,
-1.2115
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9350000000000005,
0,
0
],
[
0,
6.574999999999999,
0
],
[
0,
0,
4.5893
]
] | {
"object": {
"SMILES": "C=Cc1cc(F)ncc1OC",
"gap": 4.70212733664
},
"node": null
} |
[
[
1.7975,
0.7404,
-0.9929
],
[
4.7897,
3.1397,
4.4526
],
[
2.3425,
-0.137,
-0.1423
],
[
3.2364,
1.4798,
1.5994
],
[
4.2925,
-0.5772,
3.0507
],
[
3.0571,
0.1882,
1.1013
],
[
3.6154,
-0.8454,
1.876
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.5306,
0,
0
],
[
0,
6.349600000000001,
0
],
[
0,
0,
7.1724
]
] | {
"object": {
"SMILES": "C=Cc1cc(OC)ncc1F",
"gap": 4.683079367105
},
"node": null
} |
[
[
2.392,
1.182,
-0.3825
],
[
1.6692,
-4.1269,
1.0199
],
[
2.2581,
-0.1165,
-0.087
],
[
3.4691,
-3.5609,
-1.0763
],
[
4.4985,
-1.8315,
-2.4114
],
[
4.3377,
-3.1725,
-2.0881
],
[
2.9781,
-1.1983,
-0.778
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2327,
0,
0
],
[
0,
6.673399999999999,
0
],
[
0,
0,
5.0401
]
] | {
"object": {
"SMILES": "C=Cc1ncc(F)cc1OC",
"gap": 4.7511078297300005
},
"node": null
} |
[
[
2.0789,
-0.4521,
0.5797
],
[
4.3027,
-2.9441,
-2.8371
],
[
2.4296,
0.642,
-0.1056
],
[
3.5028,
1.8444,
-2.0013
],
[
4.228,
1.8137,
-3.1999
],
[
3.1905,
0.6421,
-1.3638
],
[
4.6068,
0.5908,
-3.7059
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7884,
0,
0
],
[
0,
6.552099999999999,
0
],
[
0,
0,
6.3559
]
] | {
"object": {
"SMILES": "C=Cc1ccc(F)c(OC)n1",
"gap": 4.802809461324999
},
"node": null
} |
[
[
2.3203,
-0.8206,
-0.2018
],
[
1.2316,
4.197,
0.4207
],
[
2.3167,
0.5158,
-0.1347
],
[
4.6393,
2.6993,
2.6548
],
[
4.6324,
1.3046,
2.5707
],
[
3.8317,
3.3838,
1.762
],
[
3.1121,
1.2883,
0.8335
],
[
3... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.683400000000001,
0,
0
],
[
0,
6.4754,
0
],
[
0,
0,
4.3047
]
] | {
"object": {
"SMILES": "C=Cc1nccc(F)c1OC",
"gap": 5.02322168023
},
"node": null
} |
[
[
1.6331,
-0.8873,
1.2807
],
[
5.1405,
-0.0789,
-5.1115
],
[
2.2386,
-0.1943,
0.3106
],
[
3.4244,
0.03,
-1.8603
],
[
3.2276,
-2.6486,
-2.1799
],
[
2.8072,
-0.7898,
-0.9111
],
[
3.8563,
-1.9014,
-3.1728
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.735600000000001,
0,
0
],
[
0,
4.8296,
0
],
[
0,
0,
7.9243
]
] | {
"object": {
"SMILES": "C=Cc1cc(OC)c(F)cn1",
"gap": 5.232749345115
},
"node": null
} |
[
[
2.4291,
-1.1171,
-0.3038
],
[
6.0317,
0.2189,
-3.1323
],
[
2.128,
0.1829,
-0.2044
],
[
3.202,
3.6124,
-1.3573
],
[
4.2899,
3.2734,
-2.1417
],
[
2.4983,
2.5899,
-0.7233
],
[
2.8757,
1.2552,
-0.8725
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6218,
0,
0
],
[
0,
6.5133,
0
],
[
0,
0,
4.1839
]
] | {
"object": {
"SMILES": "C=Cc1nc(OC)ccc1F",
"gap": 4.60416635046
},
"node": null
} |
[
[
2.5619,
-2.0853,
-0.0227
],
[
2.0413,
4.4297,
1.0163
],
[
2.2713,
-0.7813,
0.0431
],
[
4.5292,
2.0157,
2.2536
],
[
4.8322,
0.6594,
2.2004
],
[
3.0618,
0.191,
0.817
],
[
3.4205,
2.4966,
1.544
],
[
2.... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.583,
0,
0
],
[
0,
8.2502,
0
],
[
0,
0,
3.4353
]
] | {
"object": {
"SMILES": "C=Cc1nccc(OC)c1F",
"gap": 5.151115189965
},
"node": null
} |
[
[
2.875,
-1.2873,
0.228
],
[
1.0093,
3.5226,
-1.7855
],
[
2.4702,
-0.102,
-0.2448
],
[
3.6186,
3.4714,
-0.6843
],
[
4.8921,
3.3696,
-0.1305
],
[
3.2939,
1.1146,
-0.2158
],
[
2.8002,
2.3375,
-0.7332
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4913,
0,
0
],
[
0,
6.583500000000001,
0
],
[
0,
0,
3.516
]
] | {
"object": {
"SMILES": "C=Cc1nc(F)ccc1OC",
"gap": 4.533416749330001
},
"node": null
} |
[
[
2.2401,
-1.444,
0.57
],
[
4.2526,
3.9965,
-4.2299
],
[
2.1689,
-0.1138,
0.4486
],
[
2.554,
2.0446,
-0.7331
],
[
3.7321,
0.6698,
-2.7449
],
[
2.6801,
0.6504,
-0.6994
],
[
3.0432,
2.7468,
-1.8253
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.122,
0,
0
],
[
0,
6.5433,
0
],
[
0,
0,
6.6318
]
] | {
"object": {
"SMILES": "C=Cc1cc(F)c(OC)cn1",
"gap": 4.90893386302
},
"node": null
} |
[
[
0.7967,
0.1632,
-0.8404
],
[
5.906,
-3.3399,
2.9818
],
[
1.8971,
0.114,
-0.0819
],
[
3.6407,
-1.0762,
1.2241
],
[
3.5755,
-3.4813,
1.3883
],
[
2.4921,
-1.1274,
0.4373
],
[
4.1949,
-2.2728,
1.7103
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5037,
0,
0
],
[
0,
5.6534,
0
],
[
0,
0,
4.84
]
] | {
"object": {
"SMILES": "C=Cc1cc(OC)cc(F)n1",
"gap": 5.216422514085
},
"node": null
} |
[
[
1.2605,
-0.1399,
0.9612
],
[
4.1671,
4.6026,
-3.4111
],
[
2.1619,
-0.4502,
0.0223
],
[
4.2996,
1.0181,
-2.726
],
[
2.9866,
2.7116,
-1.6382
],
[
3.93,
2.3637,
-2.62
],
[
3.7122,
0.1197,
-1.8577
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.1807,
0,
0
],
[
0,
6.5808,
0
],
[
0,
0,
5.7974
]
] | {
"object": {
"SMILES": "C=Cc1ncc(OC)cc1F",
"gap": 4.759271245245001
},
"node": null
} |
[
[
1.9366,
-0.9655,
-1.0368
],
[
5.3607,
0.9248,
4.9697
],
[
1.9845,
0.2859,
-0.5659
],
[
2.6841,
2.0338,
1.0801
],
[
3.3539,
2.3818,
2.2485
],
[
2.6782,
0.6964,
0.6622
],
[
4.0157,
1.4062,
2.9991
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.783099999999999,
0,
0
],
[
0,
5.186,
0
],
[
0,
0,
7.7288
]
] | {
"object": {
"SMILES": "C=Cc1ccc(OC)c(F)n1",
"gap": 4.69668505963
},
"node": null
} |
[
[
1.3912,
1.7343,
0.1351
],
[
5.1596,
-2.3017,
0.3657
],
[
2.3445,
0.7927,
0.0664
],
[
4.1856,
0.8242,
-3.2878
],
[
5.0558,
-0.225,
-3.0349
],
[
3.2516,
0.4958,
-1.0472
],
[
3.2935,
1.1618,
-2.2729
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3883,
0,
0
],
[
0,
5.495,
0
],
[
0,
0,
5.589
]
] | {
"object": {
"SMILES": "C=Cc1c(F)ccnc1OC",
"gap": 4.898049309
},
"node": null
} |
[
[
2.1161,
1.2918,
0.6984
],
[
2.98,
-3.7526,
-1.4109
],
[
2.2292,
0.1437,
0.0178
],
[
3.6529,
0.9307,
-1.9246
],
[
4.437,
0.6461,
-3.041
],
[
3.0621,
-0.0888,
-1.1694
],
[
4.5867,
-0.6965,
-3.3603
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.8673,
0,
0
],
[
0,
6.590400000000001,
0
],
[
0,
0,
5.9885
]
] | {
"object": {
"SMILES": "C=Cc1ccc(F)nc1OC",
"gap": 4.8436265389
},
"node": null
} |
[
[
0.0811,
-1.1934,
0.0144
],
[
4.9274,
0.7159,
1.707
],
[
1.3853,
-0.9305,
0.1654
],
[
4.4533,
-2.0374,
2.084
],
[
2.1807,
-3.144,
1.0677
],
[
2.3549,
-1.7707,
0.8833
],
[
3.5521,
-1.215,
1.4071
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3778999999999995,
0,
0
],
[
0,
5.9521999999999995,
0
],
[
0,
0,
3.4181
]
] | {
"object": {
"SMILES": "C=Cc1cnc(F)cc1OC",
"gap": 5.26268186867
},
"node": null
} |
[
[
0.8467,
0.0013,
0.4986
],
[
4.566,
-5.7544,
-1.2562
],
[
2.1136,
-0.0093,
0.0648
],
[
4.8626,
-2.1207,
-1.4458
],
[
2.511,
-2.5127,
-0.1154
],
[
2.886,
-1.1851,
-0.3544
],
[
4.1105,
-1.0417,
-1.0339
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5653999999999995,
0,
0
],
[
0,
7.3852,
0
],
[
0,
0,
2.7697
]
] | {
"object": {
"SMILES": "C=Cc1cnc(OC)cc1F",
"gap": 5.020500541725
},
"node": null
} |
[
[
1.4633,
-0.2823,
-1.4088
],
[
4.8884,
0.0119,
2.8894
],
[
2.306,
-0.3648,
-0.3683
],
[
4.299,
-2.5865,
1.959
],
[
3.9559,
-3.826,
1.432
],
[
2.8761,
-1.5641,
0.2561
],
[
3.7523,
-1.4413,
1.3649
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.8078,
0,
0
],
[
0,
5.827999999999999,
0
],
[
0,
0,
5.7378
]
] | {
"object": {
"SMILES": "C=Cc1c(OC)ccnc1F",
"gap": 5.03410623425
},
"node": null
} |
[
[
1.4328,
0.6399,
-0.8628
],
[
5.553,
1.241,
5.3145
],
[
2.2268,
0.0413,
0.0346
],
[
2.7339,
2.0238,
1.56
],
[
3.3685,
2.5318,
2.6785
],
[
2.8627,
0.6659,
1.1992
],
[
4.1462,
1.6462,
3.4463
],
[
3.671... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3551,
0,
0
],
[
0,
4.9599,
0
],
[
0,
0,
7.8252999999999995
]
] | {
"object": {
"SMILES": "C=Cc1ccc(OC)nc1F",
"gap": 4.87083792395
},
"node": null
} |
[
[
1.8128,
0.1535,
-1.1177
],
[
3.7984,
4.9073,
3.0974
],
[
2.5929,
-0.2216,
-0.0967
],
[
2.9284,
2.0288,
1.0282
],
[
4.3013,
2.1145,
2.9979
],
[
3.15,
0.6533,
0.9442
],
[
3.5036,
2.7792,
2.0602
],
[
3... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.4440000000000004,
0,
0
],
[
0,
7.1981,
0
],
[
0,
0,
5.9226
]
] | {
"object": {
"SMILES": "C=Cc1cc(OC)cnc1F",
"gap": 4.74566555272
},
"node": null
} |
[
[
2.2852,
1.4585,
0.2307
],
[
1.1072,
-3.7373,
1.4081
],
[
2.2734,
0.1291,
0.389
],
[
4.2992,
-0.1412,
1.8643
],
[
4.6637,
-1.9829,
3.1488
],
[
3.086,
-0.6271,
1.3545
],
[
3.4912,
-2.5724,
2.6976
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0499,
0,
0
],
[
0,
6.5277,
0
],
[
0,
0,
4.3965000000000005
]
] | {
"object": {
"SMILES": "C=Cc1cncc(F)c1OC",
"gap": 5.232749345115001
},
"node": null
} |
[
[
2.4439,
1.4987,
0.2433
],
[
3.7839,
-5.9513,
1.7207
],
[
2.1524,
0.1958,
0.1516
],
[
4.0894,
-0.7573,
1.4933
],
[
4.7207,
-1.882,
1.9998
],
[
2.4521,
-2.2272,
0.5511
],
[
2.9098,
-0.9214,
0.7384
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3662,
0,
0
],
[
0,
9.235199999999999,
0
],
[
0,
0,
3.1875999999999998
]
] | {
"object": {
"SMILES": "C=Cc1ccnc(SC)c1",
"gap": 4.48987853325
},
"node": null
} |
[
[
1.8287,
-0.4782,
-0.722
],
[
5.4681,
2.3594,
-0.2921
],
[
2.5238,
0.4269,
-0.0229
],
[
4.6119,
-0.5782,
3.5244
],
[
4.8031,
0.6933,
2.9934
],
[
3.7712,
-1.4517,
2.8315
],
[
3.2877,
0.1119,
1.1982
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1361,
0,
0
],
[
0,
5.7867999999999995,
0
],
[
0,
0,
6.0503
]
] | {
"object": {
"SMILES": "C=Cc1ncccc1SC",
"gap": 4.865395646940001
},
"node": null
} |
[
[
2.6244,
-1.0009,
-0.0069
],
[
6.6297,
-0.1266,
-2.1696
],
[
2.243,
0.2806,
-0.0416
],
[
3.3012,
3.7087,
-1.1736
],
[
2.5335,
2.6867,
-0.6083
],
[
4.5297,
3.4035,
-1.7383
],
[
3.029,
1.3786,
-0.6284
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2942,
0,
0
],
[
0,
6.4975,
0
],
[
0,
0,
3.1046
]
] | {
"object": {
"SMILES": "C=Cc1cccc(SC)n1",
"gap": 4.5715126884
},
"node": null
} |
[
[
1.8559,
0.0413,
1.1467
],
[
3.0928,
1.9192,
-5.8891
],
[
2.3178,
-0.7196,
0.1481
],
[
3.3464,
-1.0776,
-2.0955
],
[
3.8694,
-0.5649,
-3.2794
],
[
3.4402,
1.6218,
-2.4038
],
[
2.8786,
-0.196,
-1.1081
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1654,
0,
0
],
[
0,
4.8571,
0
],
[
0,
0,
8.874
]
] | {
"object": {
"SMILES": "C=Cc1ccc(SC)cn1",
"gap": 4.797367184314999
},
"node": null
} |
[
[
1.9116,
-0.4622,
-1.5026
],
[
6.2477,
0.5603,
2.5998
],
[
2.5389,
-0.1711,
-0.3564
],
[
2.9643,
3.5768,
-0.0311
],
[
2.4579,
2.3381,
-0.4203
],
[
4.0618,
3.5927,
0.8238
],
[
3.0561,
1.1535,
0.0228
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3825,
0,
0
],
[
0,
5.9947,
0
],
[
0,
0,
5.693
]
] | {
"object": {
"SMILES": "C=Cc1cccnc1SC",
"gap": 4.672194813085
},
"node": null
} |
[
[
2.5164,
1.4876,
0.1584
],
[
4.2016,
-5.6263,
2.7218
],
[
2.2784,
0.1718,
0.2353
],
[
4.1782,
-0.5393,
1.7728
],
[
4.8325,
-1.5548,
2.4448
],
[
2.6512,
-2.1724,
0.9475
],
[
3.0436,
-0.8286,
0.9871
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2827,
0,
0
],
[
0,
8.6137,
0
],
[
0,
0,
3.6575
]
] | {
"object": {
"SMILES": "C=Cc1ccc(SC)nc1",
"gap": 4.568791549895
},
"node": null
} |
[
[
2.5294,
-1.2252,
0.3763
],
[
5.9039,
0.1206,
-3.5381
],
[
2.3175,
0.0958,
0.3272
],
[
2.6149,
2.388,
-0.4655
],
[
3.9399,
0.6485,
-1.5436
],
[
2.9631,
1.0643,
-0.5714
],
[
3.1952,
3.4178,
-1.3054
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0504,
0,
0
],
[
0,
6.7837000000000005,
0
],
[
0,
0,
5.4174
]
] | {
"object": {
"SMILES": "C=Cc1cc(OC)[nH]c(=N)c1",
"gap": 3.861295538595
},
"node": null
} |
[
[
1.3275,
-0.7723,
0.2271
],
[
4.0161,
5.7461,
0.3708
],
[
2.6283,
-0.506,
0.0552
],
[
5.1638,
2.2857,
0.2988
],
[
2.9148,
3.1277,
0.2623
],
[
4.295,
3.3774,
0.299
],
[
4.6503,
0.9896,
0.2438
],
[
3.2... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8354,
0,
0
],
[
0,
8.3926,
0
],
[
0,
0,
1.7879
]
] | {
"object": {
"SMILES": "C=Cc1ncc(OC)cc1N",
"gap": 4.5715126884
},
"node": null
} |
[
[
1.9978,
-1.5644,
0.9859
],
[
4.4732,
1.8638,
-4.9627
],
[
2.2871,
-0.5025,
0.2231
],
[
3.1221,
0.6547,
-1.7897
],
[
4.017,
-0.6059,
-3.6767
],
[
2.8798,
-0.5124,
-1.1157
],
[
3.7045,
0.5957,
-3.0978
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9186,
0,
0
],
[
0,
5.992,
0
],
[
0,
0,
7.6661
]
] | {
"object": {
"SMILES": "C=C[C]1C=C(OC)C=C([NH])N1",
"gap": 3.692584951285
},
"node": null
} |
[
[
1.4645,
-0.9405,
-0.656
],
[
4.9697,
0.2268,
5.4588
],
[
1.7956,
0.1941,
-0.0296
],
[
3.0361,
1.54,
1.6539
],
[
3.9563,
1.6077,
2.7057
],
[
2.7628,
0.2955,
1.0758
],
[
4.5634,
0.4454,
3.1443
],
[
4.... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0775999999999994,
0,
0
],
[
0,
5.2608999999999995,
0
],
[
0,
0,
7.6122
]
] | {
"object": {
"SMILES": "C=Cc1ccc(OC)c(N)n1",
"gap": 4.644983428035
},
"node": null
} |
[
[
2.2901,
-1.56,
-0.6844
],
[
3.3956,
4.554,
3.1253
],
[
2.0872,
-0.2608,
-0.4337
],
[
4.2809,
1.9391,
2.4341
],
[
4.603,
0.6365,
2.0321
],
[
2.8173,
0.5161,
0.5825
],
[
3.1508,
2.5281,
1.8798
],
[
2.... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0081,
0,
0
],
[
0,
7.6228,
0
],
[
0,
0,
5.5671
]
] | {
"object": {
"SMILES": "C=Cc1nccc(OC)c1N",
"gap": 4.601445211955
},
"node": null
} |
[
[
1.5582,
0.2143,
0.6808
],
[
2.1577,
4.8581,
-0.2125
],
[
2.49,
0.0017,
-0.2546
],
[
4.1332,
0.7197,
-1.9622
],
[
4.4357,
3.0613,
-2.4151
],
[
4.7869,
1.7395,
-2.6876
],
[
3.1753,
1.0623,
-1.0126
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9025,
0,
0
],
[
0,
6.9623,
0
],
[
0,
0,
5.500299999999999
]
] | {
"object": {
"SMILES": "C=Cc1cc(N)cc(OC)n1",
"gap": 4.982404602655
},
"node": null
} |
[
[
2.5168,
-1.2156,
-0.2408
],
[
5.0415,
-1.4108,
3.8279
],
[
2.4059,
0.096,
0.0038
],
[
2.7966,
2.1721,
1.3243
],
[
3.3445,
2.8158,
2.4392
],
[
2.9682,
0.797,
1.164
],
[
4.0531,
2.0806,
3.3838
],
[
4.... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7695999999999996,
0,
0
],
[
0,
5.7984,
0
],
[
0,
0,
6.0969999999999995
]
] | {
"object": {
"SMILES": "C=Cc1ccc(N)c(OC)n1",
"gap": 4.449061455674999
},
"node": null
} |
[
[
1.8533,
0.4002,
-0.2165
],
[
6.4636,
-0.3996,
-0.439
],
[
3.0628,
-0.0583,
0.1251
],
[
4.143,
-4.1443,
-0.012
],
[
2.8656,
-3.6684,
-0.3034
],
[
5.1399,
-3.2182,
0.32
],
[
3.4537,
-1.4773,
0.0555
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1226,
0,
0
],
[
0,
6.6639,
0
],
[
0,
0,
2.2548
]
] | {
"object": {
"SMILES": "C=Cc1nccc(N)c1OC",
"gap": 5.210980237075
},
"node": null
} |
[
[
2.8835,
-1.4001,
-0.533
],
[
0.4307,
3.4723,
-0.6303
],
[
2.3793,
-0.204,
-0.1983
],
[
3.1861,
3.5101,
-0.0694
],
[
4.4655,
1.0801,
0.2574
],
[
3.1319,
1.046,
-0.0492
],
[
2.4876,
2.3395,
-0.1958
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.735799999999999,
0,
0
],
[
0,
7.680400000000001,
0
],
[
0,
0,
2.0961
]
] | {
"object": {
"SMILES": "C=CC1=C(OC)C=C([NH])N[CH]1",
"gap": 4.2449760678
},
"node": null
} |
[
[
1.9328,
-0.051,
-1.2031
],
[
0.6542,
2.1877,
0.662
],
[
2.8112,
0.1085,
-0.2043
],
[
3.796,
3.7743,
0.4098
],
[
5.1128,
3.6042,
0.6979
],
[
3.535,
1.3424,
0.1385
],
[
2.9891,
2.6133,
0.1663
],
[
4.9... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.784800000000001,
0,
0
],
[
0,
5.762700000000001,
0
],
[
0,
0,
3.4734
]
] | {
"object": {
"SMILES": "C=CC1=C([NH])N[CH]C=C1OC",
"gap": 4.062659787965
},
"node": null
} |
[
[
2.651,
0.8733,
0.9246
],
[
5.4845,
-1.5113,
-4.5757
],
[
2.1459,
-0.2575,
0.4158
],
[
3.5596,
-0.5873,
-1.6
],
[
3.8964,
-2.7407,
-2.5967
],
[
2.7818,
-1.107,
-0.6
],
[
4.1537,
-1.4,
-2.6129
],
[
2.... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9993,
0,
0
],
[
0,
5.7263,
0
],
[
0,
0,
6.8484
]
] | {
"object": {
"SMILES": "C=CC1=C([NH])N[CH]C(OC)=C1",
"gap": 3.572854857065
},
"node": null
} |
[
[
2.2171,
-1.1303,
-0.2036
],
[
5.886,
4.42,
-2.5387
],
[
2.3739,
0.0341,
0.4403
],
[
3.1315,
3.6702,
-0.2731
],
[
4.055,
1.2187,
-0.9928
],
[
2.9683,
1.2569,
-0.12
],
[
2.4924,
2.5477,
0.2514
],
[
4.... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9589,
0,
0
],
[
0,
7.434900000000001,
0
],
[
0,
0,
4.9146
]
] | {
"object": {
"SMILES": "C=Cc1cnc(OC)cc1N",
"gap": 5.189211129035
},
"node": null
} |
[
[
3.0588,
1.3837,
-0.3034
],
[
-0.0373,
-2.9679,
0.4639
],
[
2.4366,
0.3651,
0.3138
],
[
4.726,
-2.4551,
1.4797
],
[
3.7882,
-3.4677,
1.4622
],
[
2.996,
-0.9348,
0.7061
],
[
4.3348,
-1.1513,
1.1044
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0668999999999995,
0,
0
],
[
0,
6.774699999999999,
0
],
[
0,
0,
2.4298
]
] | {
"object": {
"SMILES": "C=Cc1c(N)ccnc1OC",
"gap": 5.064038757805
},
"node": null
} |
[
[
2.8162,
1.8532,
1.0617
],
[
2.3937,
-1.679,
-1.7018
],
[
2.4158,
0.5912,
0.8618
],
[
4.1353,
-0.6415,
2.2503
],
[
4.5353,
-2.881,
1.993
],
[
3.1597,
-0.6213,
1.2353
],
[
3.5751,
-3.0084,
0.979
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6418,
0,
0
],
[
0,
7.7296,
0
],
[
0,
0,
5.1719
]
] | {
"object": {
"SMILES": "C=Cc1cncc(N)c1OC",
"gap": 4.849068815910001
},
"node": null
} |
[
[
2.7287,
0.9654,
-0.1578
],
[
6.5739,
-3.3818,
1.3323
],
[
2.1158,
-0.225,
-0.11
],
[
4.1326,
-1.7713,
-0.0209
],
[
1.9347,
-2.6959,
0.0019
],
[
2.7387,
-1.55,
-0.0421
],
[
4.6218,
-3.0587,
0.046
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7773,
0,
0
],
[
0,
8.029,
0
],
[
0,
0,
2.1719
]
] | {
"object": {
"SMILES": "C=Cc1cnc(N)c(OC)c1",
"gap": 4.71845416767
},
"node": null
} |
[
[
1.2098,
-1.1008,
0.943
],
[
4.0255,
0.7794,
-2.2132
],
[
2.3496,
-0.9418,
0.2534
],
[
2.4144,
-3.1844,
-0.9819
],
[
2.9625,
-4.0253,
-1.8984
],
[
2.9093,
-1.8518,
-0.7432
],
[
4.1063,
-3.6333,
-2.7077
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.8079,
0,
0
],
[
0,
6.883,
0
],
[
0,
0,
5.3971
]
] | {
"object": {
"SMILES": "C=Cc1ccc(=N)[nH]c1OC",
"gap": 4.225928098265
},
"node": null
} |
[
[
1.3711,
0.0431,
-0.5876
],
[
5.526,
1.4353,
5.4032
],
[
2.4446,
-0.3235,
0.1267
],
[
2.9128,
1.7762,
1.448
],
[
3.4989,
2.4169,
2.5268
],
[
3.0065,
0.3842,
1.2837
],
[
4.202,
1.6136,
3.4388
],
[
3.7... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.570600000000001,
0,
0
],
[
0,
5.706,
0
],
[
0,
0,
7.6013
]
] | {
"object": {
"SMILES": "C=Cc1ccc(OC)nc1N",
"gap": 4.718454167670001
},
"node": null
} |
[
[
2.8043,
1.7768,
-0.1777
],
[
1.6291,
-3.5273,
0.8173
],
[
2.4353,
0.4896,
-0.1446
],
[
3.8842,
-0.4195,
-2.0014
],
[
4.0804,
-2.784,
-2.2451
],
[
3.0364,
-0.6114,
-0.91
],
[
4.4363,
-1.5078,
-2.6923
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.8639,
0,
0
],
[
0,
6.6017,
0
],
[
0,
0,
5.7273
]
] | {
"object": {
"SMILES": "C=Cc1cc(N)cnc1OC",
"gap": 4.247697206304999
},
"node": null
} |
[
[
2.6431,
1.1244,
0.9443
],
[
4.1051,
1.924,
-1.7053
],
[
1.4928,
-3.673,
-1.1311
],
[
2.2233,
0.2003,
0.0698
],
[
4.3022,
-0.1397,
-3.1032
],
[
3.2572,
-2.1268,
-2.7006
],
[
3.7649,
0.4765,
-1.9624
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.1567,
0,
0
],
[
0,
6.8049,
0
],
[
0,
0,
5.5632
]
] | {
"object": {
"SMILES": "C=Cc1c(C)cncc1OC",
"gap": 5.0068948492
},
"node": null
} |
[
[
0.7278,
-0.2451,
-0.8673
],
[
2.2314,
-5.386,
0.075
],
[
6.1333,
-0.2734,
0.1173
],
[
1.9799,
-0.3509,
-0.405
],
[
2.1223,
-2.8626,
-0.1616
],
[
4.8127,
-2.7779,
0.1528
],
[
2.8816,
-4.0235,
0.0282
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5398,
0,
0
],
[
0,
6.9375,
0
],
[
0,
0,
2.2682
]
] | {
"object": {
"SMILES": "C=Cc1cc(C)ncc1OC",
"gap": 4.8082517383350005
},
"node": null
} |
[
[
1.8416,
-0.1551,
-0.9192
],
[
5.3365,
2.7028,
3.4127
],
[
5.3492,
-0.4435,
1.8505
],
[
2.4136,
0.0867,
0.2666
],
[
2.6418,
2.605,
0.1219
],
[
3.2079,
3.7705,
0.6208
],
[
4.3972,
2.6446,
2.2342
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9015,
0,
0
],
[
0,
6.0668,
0
],
[
0,
0,
5.9409
]
] | {
"object": {
"SMILES": "C=Cc1ccnc(C)c1OC",
"gap": 5.265403007174999
},
"node": null
} |
[
[
2.644,
-1.4855,
-0.5168
],
[
5.881,
2.1982,
-2.9069
],
[
3.2772,
5.7655,
-0.8765
],
[
2.2989,
-0.2184,
-0.2596
],
[
4.1008,
0.9796,
-1.5868
],
[
2.4799,
2.2438,
-0.353
],
[
4.6765,
2.1781,
-1.9951
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2707,
0,
0
],
[
0,
8.9068,
0
],
[
0,
0,
4.2681
]
] | {
"object": {
"SMILES": "C=Cc1cc(C)nc(OC)c1",
"gap": 4.9307029710600006
},
"node": null
} |
[
[
2.3816,
1.1165,
0.3233
],
[
2.0623,
-3.1273,
0.2794
],
[
5.8694,
-1.5651,
-4.6092
],
[
2.0998,
-0.1514,
0.0007
],
[
3.6572,
-0.4465,
-1.9325
],
[
3.6326,
-3.1455,
-1.6868
],
[
2.8614,
-2.4171,
-0.7863
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6149000000000004,
0,
0
],
[
0,
5.9108,
0
],
[
0,
0,
6.594799999999999
]
] | {
"object": {
"SMILES": "C=Cc1cc(OC)ncc1C",
"gap": 4.854511092920001
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.