position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0.8895,
0.476,
-0.1524
],
[
2.3842,
0.2243,
0.0296
],
[
5.5171,
1.9065,
3.3495
],
[
5.8881,
3.2284,
3.7386
],
[
4.4046,
1.0013,
1.1558
],
[
4.9763,
2.0091,
2.097
],
[
5.555,
4.0708,
2.7082
],
[
5.64... | [
6,
6,
6,
6,
6,
6,
6,
5,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2067000000000005,
0,
0
],
[
0,
7.2972,
0
],
[
0,
0,
5.6179
]
] | {
"object": {
"SMILES": "CCNCc1ccc(B(O)O)o1",
"gap": 5.69806402947
},
"node": null
} |
[
[
1.4879,
0.5296,
1.2436
],
[
5.3921,
-2.9039,
-2.0339
],
[
1.9918,
0.1644,
0.0573
],
[
5.3008,
-1.397,
-2.2589
],
[
3.1986,
3.1509,
-1.9354
],
[
2.4853,
2.3832,
-1.0119
],
[
4.1631,
2.5052,
-2.7013
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3575,
0,
0
],
[
0,
7.6162,
0
],
[
0,
0,
5.2971
]
] | {
"object": {
"SMILES": "C=Cc1cccnc1NCC",
"gap": 4.590560657935
},
"node": null
} |
[
[
1.2002,
1.881,
0.5838
],
[
2.0771,
-3.1007,
-1.145
],
[
2.3732,
1.6073,
0.4463
],
[
3.3549,
-2.4086,
-0.6781
],
[
6.1061,
1.715,
0.3315
],
[
4.7855,
2.1296,
0.5044
],
[
6.3231,
0.3969,
-0.0627
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1658,
0,
0
],
[
0,
7.2963000000000005,
0
],
[
0,
0,
2.8625000000000003
]
] | {
"object": {
"SMILES": "C#Cc1cccnc1NCC",
"gap": 4.56062813438
},
"node": null
} |
[
[
0.7804,
1.0923,
-0.5572
],
[
6.5164,
-2.4727,
3.8801
],
[
1.6918,
0.3616,
0.0976
],
[
5.4304,
-1.8188,
3.0262
],
[
2.6791,
2.2206,
1.5278
],
[
3.5832,
2.587,
2.4761
],
[
3.5039,
-0.0594,
1.6892
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3612,
0,
0
],
[
0,
7.1507000000000005,
0
],
[
0,
0,
6.2404
]
] | {
"object": {
"SMILES": "C=CC1=C[CH]NC([N]CC)=C1",
"gap": 3.66265242773
},
"node": null
} |
[
[
1.0354,
-0.003,
0.0223
],
[
5.9593,
-4.0156,
-1.5933
],
[
2.2449,
-0.0076,
0.0221
],
[
6.1555,
-3.5472,
-0.1445
],
[
4.3634,
1.2731,
0.0874
],
[
5.7236,
1.2564,
0.0833
],
[
4.3811,
-1.1708,
-0.0248
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4582999999999995,
0,
0
],
[
0,
7.2715,
0
],
[
0,
0,
2.5768
]
] | {
"object": {
"SMILES": "C#CC1=C[CH]NC([N]CC)=C1",
"gap": 3.687142674275
},
"node": null
} |
[
[
1.687,
1.0469,
0.1056
],
[
4.2804,
-7.3281,
-1.0429
],
[
2.8061,
0.4994,
-0.3908
],
[
3.5252,
-6.0449,
-0.6985
],
[
2.2362,
-1.9866,
-0.1243
],
[
2.5666,
-3.2986,
-0.2668
],
[
4.3214,
-1.3126,
-1.0643
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6895,
0,
0
],
[
0,
10.339400000000001,
0
],
[
0,
0,
2.5911999999999997
]
] | {
"object": {
"SMILES": "C=CC1=CC=C([N]CC)N[CH]1",
"gap": 4.02184271039
},
"node": null
} |
[
[
1.8314,
0.8637,
0.8046
],
[
5.0464,
1.6039,
-6.1287
],
[
2.17,
-0.3566,
0.371
],
[
4.7242,
0.3655,
-5.2968
],
[
3.2533,
0.2341,
-1.8406
],
[
3.1604,
-2.052,
-1.1413
],
[
4.144,
-1.5665,
-3.1524
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.537800000000001,
0,
0
],
[
0,
5.075,
0
],
[
0,
0,
8.8892
]
] | {
"object": {
"SMILES": "C=Cc1cncc(NCC)c1",
"gap": 4.53885902634
},
"node": null
} |
[
[
0.5424,
-0.1819,
-0.0124
],
[
8.2581,
3.0081,
-0.5745
],
[
1.7474,
-0.252,
0.0698
],
[
7.6348,
1.6309,
-0.3628
],
[
3.9847,
0.7676,
-0.0754
],
[
3.7921,
-1.562,
0.5039
],
[
5.8849,
-0.6294,
0.3564
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.863,
0,
0
],
[
0,
6.1096,
0
],
[
0,
0,
2.1782
]
] | {
"object": {
"SMILES": "C#Cc1cncc(NCC)c1",
"gap": 4.753828968235
},
"node": null
} |
[
[
2.3951,
1.0851,
-1.6163
],
[
-1.4248,
-2.741,
-1.812
],
[
1.976,
0.0543,
-0.8684
],
[
-0.2917,
-1.9417,
-1.1628
],
[
4.0564,
-1.1782,
-0.5844
],
[
4.236,
-3.5227,
-0.1753
],
[
2.686,
-1.2277,
-0.6928
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.052299999999999,
0,
0
],
[
0,
7.7371,
0
],
[
0,
0,
2.7233
]
] | {
"object": {
"SMILES": "C=CC1=C([N]CC)C(N)=CN[CH]1",
"gap": 4.2993988379
},
"node": null
} |
[
[
1.1023,
0.0801,
-0.1534
],
[
2.4062,
-3.008,
-2.0441
],
[
2.3057,
-0.0555,
-0.0991
],
[
2.901,
-3.02,
-0.5909
],
[
4.3274,
1.1399,
0.2292
],
[
6.5252,
0.2172,
0.1089
],
[
3.7311,
-0.0811,
-0.0178
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6985,
0,
0
],
[
0,
6.264799999999999,
0
],
[
0,
0,
3.1787
]
] | {
"object": {
"SMILES": "C#CC1=C([N]CC)C(N)=CN[CH]1",
"gap": 4.337494776970001
},
"node": null
} |
[
[
2.5449,
-1.6062,
-0.4949
],
[
1.868,
6.4271,
-0.1269
],
[
2.5021,
-0.3048,
-0.1802
],
[
2.066,
4.9118,
-0.1318
],
[
2.6859,
2.1225,
-0.6566
],
[
4.1995,
1.5908,
-2.9148
],
[
2.9772,
0.8199,
-0.9896
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7220999999999997,
0,
0
],
[
0,
9.2971,
0
],
[
0,
0,
5.173299999999999
]
] | {
"object": {
"SMILES": "C=CC1=CC([N]CC)=C(N)[CH]N1",
"gap": 3.4966629789250003
},
"node": null
} |
[
[
0.8737,
-0.0517,
-0.01
],
[
5.9064,
3.9173,
1.2397
],
[
2.0833,
-0.068,
-0.0169
],
[
6.1309,
3.3187,
-0.1566
],
[
4.2889,
1.0326,
-0.0394
],
[
5.474,
-1.4823,
0.0204
],
[
3.5093,
-0.0997,
-0.0217
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.3192,
0,
0
],
[
0,
7.4786,
0
],
[
0,
0,
2.5985
]
] | {
"object": {
"SMILES": "C#CC1=CC([N]CC)=C(N)[CH]N1",
"gap": 3.78782479896
},
"node": null
} |
[
[
0.7203,
1.5138,
0.7774
],
[
10.8144,
1.5248,
0.8245
],
[
2.1318,
2.0737,
0.6251
],
[
6.7374,
0.5152,
0.9171
],
[
6.1724,
2.8491,
0.8415
],
[
7.1564,
1.8606,
0.8564
],
[
5.3883,
0.2205,
0.9372
],
[
4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.3598,
0,
0
],
[
0,
5.6934,
0
],
[
0,
0,
2.1487000000000003
]
] | {
"object": {
"SMILES": "CCNc1ncc(C(=O)OC)cc1N",
"gap": 4.63137773551
},
"node": null
} |
[
[
0.8387,
0.1229,
0.324
],
[
9.9987,
-1.6917,
-2.0212
],
[
2.04,
0.1728,
0.1911
],
[
9.6533,
-1.2903,
-0.5834
],
[
4.1402,
1.4514,
-0.0996
],
[
5.5206,
1.4406,
-0.2496
],
[
4.225,
-0.9516,
0.0124
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.296199999999999,
0,
0
],
[
0,
4.9902999999999995,
0
],
[
0,
0,
3.1586000000000003
]
] | {
"object": {
"SMILES": "C#Cc1ccc(C(=O)NCC)nc1",
"gap": 4.8735590624550005
},
"node": null
} |
[
[
6.1668,
-1.9577,
4.1848
],
[
5.8332,
-2.1195,
2.6986
],
[
5.3624,
1.0589,
0.0829
],
[
5.9311,
-1.2431,
-0.4064
],
[
6.8829,
0.5496,
-1.7161
],
[
5.2302,
-0.3102,
0.3624
],
[
6.1952,
1.5051,
-0.956
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
5,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.844399999999999,
0,
0
],
[
0,
7.1848,
0
],
[
0,
0,
7.9976
]
] | {
"object": {
"SMILES": "CC/N=C(/O)c1cc(N)cc(B(O)O)c1",
"gap": 4.966077771625
},
"node": null
} |
[
[
0.6719,
0.2038,
-0.5153
],
[
8.6668,
1.8216,
-2.4641
],
[
1.853,
0.0998,
-0.2772
],
[
8.0915,
1.1738,
-1.202
],
[
4.1055,
1.0853,
-0.0282
],
[
3.8095,
-1.2712,
0.3385
],
[
5.904,
-0.3816,
0.5715
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.7667,
0,
0
],
[
0,
5.335800000000001,
0
],
[
0,
0,
4.5905000000000005
]
] | {
"object": {
"SMILES": "C#Cc1cncc(/C(O)=N\\CC)c1",
"gap": 5.1701631595
},
"node": null
} |
[
[
3.3246,
-0.8877,
-1.1067
],
[
7.6837,
6.4258,
3.0776
],
[
2.6149,
-0.3198,
0.1244
],
[
6.0882,
1.9505,
2.1792
],
[
5.1764,
1.0509,
1.6591
],
[
4.8023,
3.8921,
1.4168
],
[
5.9129,
3.3573,
2.0635
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.125,
0,
0
],
[
0,
9.359399999999999,
0
],
[
0,
0,
6.1517
]
] | {
"object": {
"SMILES": "CCn1nnc2cc(C(=O)OC)ccc21",
"gap": 5.15383632847
},
"node": null
} |
[
[
2.474,
-0.3585,
1.4284
],
[
5.4936,
5.5095,
-0.5616
],
[
2.4791,
0.1133,
-0.0278
],
[
6.6371,
3.2699,
-0.8292
],
[
5.4619,
1.1148,
-0.6486
],
[
2.928,
3.6103,
-0.1058
],
[
5.4823,
4.0025,
-0.5909
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
35,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7956,
0,
0
],
[
0,
7.2909,
0
],
[
0,
0,
3.3659999999999997
]
] | {
"object": {
"SMILES": "CCn1ncc2c(C)cc(Br)cc21",
"gap": 4.985125741159999
},
"node": null
} |
[
[
1.5704,
-0.0193,
1.5377
],
[
1.6832,
-0.4231,
0.068
],
[
3.2329,
-3.6973,
-0.4181
],
[
4.3852,
-2.9032,
-0.3823
],
[
2.1504,
-2.8388,
-0.2712
],
[
3.9905,
-1.5683,
-0.2099
],
[
4.7559,
-0.3424,
-0.1177
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
17,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3286,
0,
0
],
[
0,
5.9808,
0
],
[
0,
0,
3.9985
]
] | {
"object": {
"SMILES": "CCn1cccc1C(=O)C(Cl)(Cl)Cl",
"gap": 4.57695496541
},
"node": null
} |
[
[
3.6502,
-0.3776,
-0.789
],
[
3.7309,
3.5081,
4.5032
],
[
2.4946,
0.0511,
0.1147
],
[
4.3257,
1.334,
5.6428
],
[
4.1323,
-0.8797,
4.5769
],
[
3.0516,
1.4895,
2.1094
],
[
3.8718,
2.0085,
4.529
],
[
4.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
35,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.3669000000000002,
0,
0
],
[
0,
5.9136999999999995,
0
],
[
0,
0,
9.0681
]
] | {
"object": {
"SMILES": "CCn1cc2c(C)cc(Br)cc2n1",
"gap": 4.623214319994999
},
"node": null
} |
[
[
3.6552,
0.538,
0.5989
],
[
2.4392,
-0.1119,
-0.06
],
[
2.7202,
-2.358,
-1.2094
],
[
3.2325,
-2.7797,
-2.4304
],
[
3.6069,
-1.5485,
-3.0397
],
[
4.2194,
-1.351,
-4.3952
],
[
3.3569,
-4.2466,
-2.9424
],
[... | [
6,
6,
6,
6,
6,
6,
5,
9,
9,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7800999999999996,
0,
0
],
[
0,
6.7338000000000005,
0
],
[
0,
0,
6.7229
]
] | {
"object": {
"SMILES": "CCn1cc(B(O)O)c(C(F)(F)F)n1",
"gap": 6.957951157285001
},
"node": null
} |
[
[
3.868,
-0.0566,
-1.0081
],
[
3.6586,
-3.7481,
3.5258
],
[
2.6369,
0.0622,
-0.1086
],
[
3.6786,
0.5006,
3.3917
],
[
3.5428,
1.8343,
2.9676
],
[
3.3258,
-0.3293,
2.3348
],
[
3.1116,
1.7953,
1.6435
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.6207999999999996,
0,
0
],
[
0,
7.9047,
0
],
[
0,
0,
6.556900000000001
]
] | {
"object": {
"SMILES": "CCn1c(N)ccc1C(=O)OC",
"gap": 4.849068815910001
},
"node": null
} |
[
[
1.9444,
-0.0131,
3.1746
],
[
8.475,
-1.9544,
-0.9671
],
[
6.3203,
-4.0508,
1.2768
],
[
2.8207,
-0.0148,
2.3409
],
[
7.0862,
-2.2385,
-1.5515
],
[
5.6438,
-3.6534,
-0.0435
],
[
4.3236,
1.1985,
0.8039
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.0497,
0,
0
],
[
0,
7.1943,
0
],
[
0,
0,
6.1636
]
] | {
"object": {
"SMILES": "C#Cc1ccnc(N(CC)CC)c1",
"gap": 4.391917547069999
},
"node": null
} |
[
[
2.7263,
-0.947,
0.3007
],
[
1.3715,
2.5384,
0.1597
],
[
2.6468,
-0.2562,
-1.0634
],
[
2.0334,
2.1751,
-1.171
],
[
6.3338,
5.1422,
-0.6114
],
[
7.0988,
4.0118,
-0.7843
],
[
4.9301,
5.0068,
-0.553
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.609699999999999,
0,
0
],
[
0,
8.093499999999999,
0
],
[
0,
0,
2.9176
]
] | {
"object": {
"SMILES": "CCN(CC)c1nc(Cl)nc2cccnc12",
"gap": 4.313004530425
},
"node": null
} |
[
[
0.5845,
2.0787,
1.3261
],
[
4.8879,
-2.1533,
-2.0141
],
[
6.2008,
0.7105,
-3.2871
],
[
1.3261,
1.3223,
0.5083
],
[
4.4384,
-1.0185,
-2.9437
],
[
3.0604,
3.0409,
-0.1851
],
[
4.2025,
3.3048,
-0.9252
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0808,
0,
0
],
[
0,
7.4074,
0
],
[
0,
0,
6.0463000000000005
]
] | {
"object": {
"SMILES": "C=Cc1ccnc(N(C)CC)c1",
"gap": 4.26130289883
},
"node": null
} |
[
[
2.2308,
-0.1775,
1.279
],
[
1.0859,
4.4345,
-1.5669
],
[
3.8376,
4.5011,
-3.38
],
[
2.8291,
-0.5619,
0.1449
],
[
2.5815,
4.5342,
-1.2341
],
[
3.1006,
1.6771,
-1.0017
],
[
3.9633,
-0.3038,
-2.0397
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.403899999999999,
0,
0
],
[
0,
7.2101999999999995,
0
],
[
0,
0,
6.2776
]
] | {
"object": {
"SMILES": "C=Cc1cncc(N(C)CC)c1",
"gap": 4.37014843903
},
"node": null
} |
[
[
0.9278,
-0.1928,
-0.3168
],
[
8.0927,
2.1647,
1.8594
],
[
5.7333,
3.4505,
-0.0592
],
[
2.1322,
-0.1875,
-0.2008
],
[
7.8377,
2.1819,
0.3463
],
[
4.2741,
1.02,
-0.0952
],
[
4.2635,
-1.3844,
0.1001
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.302299999999999,
0,
0
],
[
0,
6.5872,
0
],
[
0,
0,
3.2868
]
] | {
"object": {
"SMILES": "C#Cc1cncc(N(C)CC)c1",
"gap": 4.56607041139
},
"node": null
} |
[
[
5.9153,
1.5519,
0.0184
],
[
6.7461,
-6.4095,
-5.9568
],
[
5.3205,
0.1405,
-0.0183
],
[
6.4629,
-5.6306,
-5.0749
],
[
5.2077,
-5.0378,
-3.0157
],
[
4.9127,
-4.1099,
-2.0376
],
[
5.8629,
-0.671,
-1.1854
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.2078999999999995,
0,
0
],
[
0,
9.2212,
0
],
[
0,
0,
7.651
]
] | {
"object": {
"SMILES": "C#Cc1ccc(OCCC)nc1",
"gap": 5.314383500265
},
"node": null
} |
[
[
5.1149,
-0.1438,
-1.5167
],
[
7.4912,
-7.3529,
3.6705
],
[
6.0137,
-1.2103,
-2.1498
],
[
6.3177,
-6.9016,
3.2086
],
[
4.7737,
-5.5485,
1.7888
],
[
4.5445,
-4.5672,
0.8423
],
[
6.5487,
-2.2308,
-1.1549
],
... | [
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
] | [
[
4.9011000000000005,
0,
0
],
[
0,
8.7108,
0
],
[
0,
0,
7.361599999999999
]
] | {
"object": {
"SMILES": "C=Cc1ccc(OCCC)nc1",
"gap": 4.971520048635
},
"node": null
} |
[
[
4.5785,
-2.2956,
2.2951
],
[
6.0261,
-8.8043,
-0.7809
],
[
5.2583,
-2.2021,
0.9254
],
[
6.5698,
-8.2534,
-1.8731
],
[
5.5512,
-3.5741,
0.3348
],
[
6.3219,
-5.7979,
-1.2924
],
[
7.3193,
-6.4385,
-3.3788
],... | [
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
] | [
[
4.0288,
0,
0
],
[
0,
8.5848,
0
],
[
0,
0,
7.105
]
] | {
"object": {
"SMILES": "C=Cc1cncc(OCCC)c1",
"gap": 4.88172247797
},
"node": null
} |
[
[
2.3284,
-0.1394,
0.0345
],
[
8.4032,
1.5221,
5.5134
],
[
3.0151,
1.0162,
-0.6988
],
[
7.5772,
1.9888,
4.7631
],
[
3.4958,
2.1243,
0.2282
],
[
5.9914,
1.7755,
2.8876
],
[
6.2171,
3.9001,
3.996
],
[
4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.679500000000001,
0,
0
],
[
0,
5.431,
0
],
[
0,
0,
7.5974
]
] | {
"object": {
"SMILES": "C#Cc1cncc(OCCC)c1",
"gap": 5.216422514085
},
"node": null
} |
[
[
3.1199,
2.1593,
0.7718
],
[
6.9484,
-2.8166,
-3.5604
],
[
3.8755,
1.0686,
0.0061
],
[
6.369,
-1.7167,
-3.0645
],
[
6.4742,
2.0376,
-5.0047
],
[
5.796,
1.9482,
-3.7891
],
[
7.0817,
0.8927,
-5.5156
],
[
... | [
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
] | [
[
5.339499999999999,
0,
0
],
[
0,
6.7656,
0
],
[
0,
0,
8.1692
]
] | {
"object": {
"SMILES": "C=Cc1ncccc1OCCC",
"gap": 4.742944414215001
},
"node": null
} |
[
[
3.4523,
2.0861,
0.183
],
[
2.5716,
-4.3166,
-1.6655
],
[
3.309,
0.6156,
-0.221
],
[
3.5614,
-3.7921,
-2.1202
],
[
6.9901,
-2.0391,
-3.7233
],
[
6.2013,
-1.2638,
-2.8737
],
[
6.6035,
-3.3499,
-3.9958
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1922,
0,
0
],
[
0,
7.5278,
0
],
[
0,
0,
5.5076
]
] | {
"object": {
"SMILES": "C#Cc1ncccc1OCCC",
"gap": 4.960635494615
},
"node": null
} |
[
[
3.2391,
0.3094,
-1.385
],
[
3.1941,
-0.3067,
0.0165
],
[
6.8414,
2.7069,
3.2658
],
[
6.5529,
4.0656,
3.3827
],
[
6.0324,
1.8506,
2.5193
],
[
4.2759,
0.2235,
0.9477
],
[
3.4338,
4.2334,
1.2912
],
[
4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
35,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4990000000000006,
0,
0
],
[
0,
7.8257,
0
],
[
0,
0,
5.9876000000000005
]
] | {
"object": {
"SMILES": "CCCOc1cccc(Br)c1C#N",
"gap": 5.145672912955
},
"node": null
} |
[
[
1.3935,
0.5149,
-0.714
],
[
4.3666,
6.9632,
2.2737
],
[
2.7076,
0.2944,
0.0431
],
[
4.8347,
5.8486,
2.2933
],
[
7.1516,
3.0194,
2.9854
],
[
6.6374,
4.3209,
2.9635
],
[
6.4365,
1.9903,
2.3971
],
[
3.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.476800000000001,
0,
0
],
[
0,
8.3761,
0
],
[
0,
0,
5.0364
]
] | {
"object": {
"SMILES": "C#Cc1cccc(OCCC)n1",
"gap": 5.01777940322
},
"node": null
} |
[
[
4.1038,
0.1437,
-2.8829
],
[
3.9278,
-0.7527,
-1.6513
],
[
5.0794,
-4.7052,
0.6079
],
[
4.4939,
-3.4496,
0.4925
],
[
4.8158,
-0.3018,
-0.4974
],
[
7.1454,
-3.6483,
1.3151
],
[
7.0355,
-6.0991,
1.1467
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
5,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.286200000000001,
0,
0
],
[
0,
8.3286,
0
],
[
0,
0,
5.7139
]
] | {
"object": {
"SMILES": "CCCOc1ccc(C#N)cc1B(O)O",
"gap": 5.542959134685001
},
"node": null
} |
[
[
2.8817,
0.6878,
-0.4625
],
[
3.6176,
-0.5318,
0.1014
],
[
6.8758,
-2.7196,
4.6761
],
[
6.9393,
-1.6329,
5.5387
],
[
4.2488,
-0.2419,
1.4558
],
[
5.615,
-0.3357,
3.9389
],
[
6.1708,
-3.8445,
2.578
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3878,
0,
0
],
[
0,
6.4399,
0
],
[
0,
0,
7.9253
]
] | {
"object": {
"SMILES": "CCCOc1cc(F)ccc1C=O",
"gap": 4.966077771625
},
"node": null
} |
[
[
2.4074,
2.034,
1.0361
],
[
2.8636,
0.9232,
0.084
],
[
6.19,
0.9184,
-5.4703
],
[
5.7936,
-0.3451,
-5.0471
],
[
3.6396,
1.4772,
-1.1019
],
[
5.1241,
1.8657,
-3.4917
],
[
5.8415,
2.0016,
-4.6749
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0049,
0,
0
],
[
0,
6.132099999999999,
0
],
[
0,
0,
8.2673
]
] | {
"object": {
"SMILES": "CCCOc1cc(F)ccc1C(=O)O",
"gap": 5.570170519735001
},
"node": null
} |
[
[
3.7863,
0.9286,
2.3053
],
[
4.1749,
-0.5532,
2.3358
],
[
4.985,
-0.9033,
3.5753
],
[
6.8696,
-5.1341,
5.1604
],
[
7.2473,
-3.1862,
6.555
],
[
7.4004,
-4.5396,
6.3
],
[
6.1726,
-4.3273,
4.2752
],
[
6... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9129000000000005,
0,
0
],
[
0,
7.7683,
0
],
[
0,
0,
6.0409999999999995
]
] | {
"object": {
"SMILES": "CCCOc1c(F)cc(F)cc1F",
"gap": 5.79058273864
},
"node": null
} |
[
[
2.9916,
-1.0084,
-1.5371
],
[
5.9575,
2.1602,
2.9839
],
[
3.7179,
-0.0807,
-0.5582
],
[
5.8654,
-1.9491,
4.4052
],
[
6.4499,
-0.9798,
5.204
],
[
5.3259,
-1.6055,
3.1638
],
[
4.2052,
-0.8217,
0.6796
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6229,
0,
0
],
[
0,
5.866,
0
],
[
0,
0,
9.2433
]
] | {
"object": {
"SMILES": "CCCOc1cccc([N+](=O)[O-])c1C",
"gap": 4.285793145375
},
"node": null
} |
[
[
6.7481,
0.2221,
0.6693
],
[
5.8705,
1.7578,
-6.777
],
[
6.7868,
0.6781,
-0.7921
],
[
6.5045,
1.0849,
-5.8076
],
[
6.2118,
-2.6623,
-6.2751
],
[
6.2504,
-1.2965,
-6.565
],
[
6.5479,
-0.4748,
-1.7683
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.5972,
0,
0
],
[
0,
6.9148,
0
],
[
0,
0,
8.9443
]
] | {
"object": {
"SMILES": "C=Cc1cccnc1NCCC",
"gap": 4.585118380925
},
"node": null
} |
[
[
6.8427,
0.4416,
1.0933
],
[
5.6266,
3.4176,
-3.3264
],
[
5.4569,
-0.1025,
0.7291
],
[
5.7688,
2.2631,
-3.668
],
[
6.3141,
-0.8719,
-5.6259
],
[
6.1622,
0.4833,
-5.3332
],
[
5.3867,
-0.7559,
-0.6542
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1888999999999994,
0,
0
],
[
0,
7.2838,
0
],
[
0,
0,
8.732899999999999
]
] | {
"object": {
"SMILES": "C#Cc1cccnc1NCCC",
"gap": 4.5633492728850005
},
"node": null
} |
[
[
2.68,
-0.3776,
0.9794
],
[
7.7568,
3.7205,
-6.0764
],
[
2.3007,
-0.8514,
-0.4255
],
[
7.134,
3.0682,
-5.2684
],
[
7.1136,
1.4406,
-3.3584
],
[
6.4295,
0.6963,
-2.455
],
[
2.8781,
0.0404,
-1.5309
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0976,
0,
0
],
[
0,
6.1677,
0
],
[
0,
0,
8.5353
]
] | {
"object": {
"SMILES": "C#CC1=CC=C([N]CCC)N[CH]1",
"gap": 4.19599557471
},
"node": null
} |
[
[
2.6924,
0.5853,
0.825
],
[
8.7094,
2.1814,
-6.1854
],
[
2.234,
-0.122,
-0.4524
],
[
7.3836,
2.2455,
-5.9957
],
[
7.22,
1.0232,
-3.7446
],
[
6.4721,
0.5504,
-2.7174
],
[
2.8835,
0.4512,
-1.7174
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2429,
0,
0
],
[
0,
3.932,
0
],
[
0,
0,
8.7861
]
] | {
"object": {
"SMILES": "C=CC1=CC=C([N]CCC)N[CH]1",
"gap": 4.23409151378
},
"node": null
} |
[
[
4.6759,
2.0279,
-0.4725
],
[
7.4256,
-8.8285,
0.5024
],
[
4.0093,
0.6543,
-0.3544
],
[
5.0303,
-0.484,
-0.3777
],
[
5.0563,
-5.3763,
0.1
],
[
7.0252,
-4.0262,
0.0178
],
[
6.4454,
-5.3058,
0.1277
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3644,
0,
0
],
[
0,
12.4763,
0
],
[
0,
0,
2.8102
]
] | {
"object": {
"SMILES": "CCCNc1ncc(C(=O)OC)cc1[N+](=O)[O-]",
"gap": 3.8721800926150007
},
"node": null
} |
[
[
1.4621,
-0.0668,
1.8183
],
[
2.8605,
-0.2652,
1.2267
],
[
2.8525,
-1.1567,
-0.0231
],
[
4.8712,
-4.7489,
-0.2951
],
[
2.9491,
-3.9908,
-1.5584
],
[
3.1353,
-6.3069,
-0.8997
],
[
4.1631,
-3.7132,
-0.9248
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
5,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2791,
0,
0
],
[
0,
8.9467,
0
],
[
0,
0,
5.1128
]
] | {
"object": {
"SMILES": "CCC/N=C(/O)c1cc(N)cc(B(O)O)c1",
"gap": 4.971520048635
},
"node": null
} |
[
[
0.8031,
0.4855,
-2.8449
],
[
11.4767,
-3.0755,
0.4349
],
[
2.3272,
0.5379,
-2.7034
],
[
11.1383,
-2.5794,
-0.9629
],
[
6.288,
-2.4184,
-1.2418
],
[
5.0812,
-1.7446,
-1.2538
],
[
2.7642,
0.5831,
-1.2332
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
12.1318,
0,
0
],
[
0,
5.6698,
0
],
[
0,
0,
5.0471
]
] | {
"object": {
"SMILES": "CCCn1nnc2cc(C(=O)OCC)ccc21",
"gap": 5.14295177445
},
"node": null
} |
[
[
1.2162,
0.7422,
-0.8646
],
[
2.7435,
0.6618,
-0.786
],
[
6.4667,
-0.7063,
2.5291
],
[
5.3304,
-0.7209,
1.7417
],
[
3.2373,
-0.7912,
-0.7883
],
[
7.9584,
-0.9261,
0.5856
],
[
8.9079,
-0.7841,
2.8383
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.0802,
0,
0
],
[
0,
3.1345,
0
],
[
0,
0,
5.4778
]
] | {
"object": {
"SMILES": "CCCn1nnc2cc(C#N)ccc21",
"gap": 5.102134696875
},
"node": null
} |
[
[
2.7342,
0.2175,
1.0903
],
[
2.3283,
-0.8413,
0.0611
],
[
6.3446,
0.3349,
-2.5878
],
[
6.4954,
-1.7433,
-1.1967
],
[
2.8895,
-0.5742,
-1.3428
],
[
4.8247,
0.1505,
-2.6125
],
[
4.9682,
-1.843,
-1.2701
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.4113,
0,
0
],
[
0,
5.2348,
0
],
[
0,
0,
6.122
]
] | {
"object": {
"SMILES": "CCCN1CCC(CC(=N)NO)CC1",
"gap": 6.40556004077
},
"node": null
} |
[
[
0.8698,
1.0189,
2.5451
],
[
2.4011,
0.9981,
2.5324
],
[
2.9536,
0.578,
1.1658
],
[
5.266,
-0.4647,
1.0791
],
[
6.5685,
0.019,
1.11
],
[
6.3549,
1.4256,
1.1756
],
[
7.4025,
2.4921,
1.2064
],
[
7.8939... | [
6,
6,
6,
6,
6,
6,
6,
5,
9,
9,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.6034,
0,
0
],
[
0,
6.0014,
0
],
[
0,
0,
3.487
]
] | {
"object": {
"SMILES": "CCCn1cc(B(O)O)c(C(F)(F)F)n1",
"gap": 6.938903187750001
},
"node": null
} |
[
[
1.0731,
-1.6125,
-1.3659
],
[
2.6028,
-1.6677,
-1.4221
],
[
6.3665,
-4.8484,
0.0735
],
[
5.2617,
-3.9939,
0.0594
],
[
3.2308,
-1.4694,
-0.0368
],
[
7.9312,
-2.9551,
-0.0943
],
[
7.6608,
-4.3291,
-0.0021
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.284799999999999,
0,
0
],
[
0,
7.244800000000001,
0
],
[
0,
0,
3.0332
]
] | {
"object": {
"SMILES": "CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21",
"gap": 4.258581760325001
},
"node": null
} |
[
[
1.0114,
-0.8827,
1.9845
],
[
6.1963,
4.15,
2.4763
],
[
2.5271,
-1.0165,
2.1627
],
[
3.242,
0.3406,
2.2072
],
[
4.7466,
0.1928,
2.3755
],
[
8.5025,
3.1126,
2.7419
],
[
8.7091,
0.7224,
2.7948
],
[
10.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.8665,
0,
0
],
[
0,
6.9599,
0
],
[
0,
0,
2.2535
]
] | {
"object": {
"SMILES": "CCCCOc1ncc(C=O)cc1C",
"gap": 4.97968346415
},
"node": null
} |
[
[
1.4644,
-1.0991,
-0.6154
],
[
8.4348,
4.5891,
-8.0918
],
[
2.8094,
-0.4907,
-0.2059
],
[
3.2901,
0.5978,
-1.1738
],
[
6.8684,
1.4203,
-4.7941
],
[
6.2462,
1.0876,
-3.6053
],
[
4.6357,
1.1971,
-0.7454
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.785300000000001,
0,
0
],
[
0,
7.547000000000001,
0
],
[
0,
0,
9.7288
]
] | {
"object": {
"SMILES": "CCCCn1nnc2cc(C(=O)OC)ccc21",
"gap": 5.1402306359450005
},
"node": null
} |
[
[
3.2753,
1.107,
0.0839
],
[
2.6249,
-0.2721,
-0.0814
],
[
3.0807,
-1.0453,
-1.3299
],
[
4.2381,
-5.8309,
-2.7612
],
[
4.2234,
-4.619,
-2.0962
],
[
4.5599,
-1.4545,
-1.2808
],
[
5.3606,
-4.8712,
-4.7284
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2914,
0,
0
],
[
0,
10.0299,
0
],
[
0,
0,
6.671200000000001
]
] | {
"object": {
"SMILES": "CCCCn1nnc2cc(C#N)ccc21",
"gap": 5.099413558369999
},
"node": null
} |
[
[
1.4984,
1.142,
1.7839
],
[
2.6685,
0.5276,
1.0088
],
[
3.1845,
-0.7687,
1.6459
],
[
4.3535,
-1.3726,
0.8594
],
[
5.2648,
-4.6695,
2.0819
],
[
5.7638,
-3.745,
3.0152
],
[
4.6872,
-3.8987,
1.0753
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
5,
9,
9,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1016,
0,
0
],
[
0,
7.827,
0
],
[
0,
0,
6.8397
]
] | {
"object": {
"SMILES": "CCCCn1nc(C(F)(F)F)cc1B(O)O",
"gap": 6.506242165455
},
"node": null
} |
[
[
0.978,
0.0852,
0.3139
],
[
2.5051,
0.0834,
0.1917
],
[
2.9985,
-0.2653,
-1.2185
],
[
4.5268,
-0.2751,
-1.3504
],
[
5.0146,
-0.6231,
-2.7622
],
[
6.551,
-0.6417,
-2.8882
],
[
7.2072,
0.0442,
-5.2401
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.1023,
0,
0
],
[
0,
5.8942000000000005,
0
],
[
0,
0,
10.169599999999999
]
] | {
"object": {
"SMILES": "CCCCCCc1ccc2occc2c1",
"gap": 5.50758433412
},
"node": null
} |
[
[
0.9325,
-1.0931,
0.0847
],
[
8.1191,
2.6847,
0.816
],
[
2.4578,
-1.0261,
-0.0295
],
[
7.4905,
1.6545,
0.8914
],
[
3.1478,
-0.7934,
1.3293
],
[
7.3883,
-0.8121,
0.9164
],
[
6.6052,
-1.9593,
1.0077
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.205200000000001,
0,
0
],
[
0,
6.5342,
0
],
[
0,
0,
2.9059
]
] | {
"object": {
"SMILES": "C#Cc1ccnc(CCC)c1",
"gap": 5.581055073755
},
"node": null
} |
[
[
1.6642,
1.1694,
2.8869
],
[
6.7769,
-3.9841,
2.0856
],
[
3.1463,
0.7842,
2.9019
],
[
7.4782,
-2.8578,
1.9079
],
[
3.709,
0.5238,
1.4897
],
[
5.5839,
-1.1805,
1.6816
],
[
7.8485,
-0.4309,
1.5592
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.869400000000001,
0,
0
],
[
0,
7.0874,
0
],
[
0,
0,
3.0223999999999998
]
] | {
"object": {
"SMILES": "C=Cc1cncc(CCC)c1",
"gap": 5.142951774450001
},
"node": null
} |
[
[
0.9701,
1.3475,
2.0881
],
[
8.0189,
-2.3419,
0.6311
],
[
2.4982,
1.2544,
2.097
],
[
7.402,
-1.3013,
0.65
],
[
3.103,
1.2804,
0.6784
],
[
5.2779,
-0.0348,
0.6519
],
[
7.3627,
1.1628,
0.7118
],
[
5.40... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.0395,
0,
0
],
[
0,
6.5847999999999995,
0
],
[
0,
0,
3.0107999999999997
]
] | {
"object": {
"SMILES": "C#Cc1cncc(CCC)c1",
"gap": 5.423229040464999
},
"node": null
} |
[
[
1.1262,
-0.0174,
-1.089
],
[
10.2461,
-0.5015,
-1.1969
],
[
2.6516,
0.1184,
-1.0582
],
[
9.046,
-0.6452,
-1.167
],
[
3.3739,
-1.245,
-1.0245
],
[
5.5983,
-0.9949,
0.1932
],
[
6.9794,
-0.8387,
0.154
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.6594,
0,
0
],
[
0,
2.7979000000000003,
0
],
[
0,
0,
4.2954
]
] | {
"object": {
"SMILES": "C#Cc1ccc(CCC)cn1",
"gap": 5.341594885315001
},
"node": null
} |
[
[
0.8424,
0.3807,
-2.5575
],
[
9.5495,
-0.5293,
-1.9241
],
[
2.3667,
0.4713,
-2.6724
],
[
8.8012,
0.574,
-1.815
],
[
3.0694,
0.4758,
-1.2991
],
[
5.2554,
1.7824,
-1.4276
],
[
6.6405,
1.7968,
-1.5632
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.2596,
0,
0
],
[
0,
4.3096,
0
],
[
0,
0,
2.8381
]
] | {
"object": {
"SMILES": "C=Cc1ccc(CCC)cn1",
"gap": 5.0613176193
},
"node": null
} |
[
[
0.9286,
-0.1338,
0.0211
],
[
6.7073,
2.7109,
1.2078
],
[
2.4488,
-0.2813,
-0.0864
],
[
7.3051,
1.5213,
1.081
],
[
6.6391,
-2.1737,
0.8749
],
[
3.0858,
-0.8397,
1.2007
],
[
7.3283,
-0.9648,
0.9072
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.9657,
0,
0
],
[
0,
6.7451,
0
],
[
0,
0,
2.9676
]
] | {
"object": {
"SMILES": "C=Cc1cccc(CCC)n1",
"gap": 5.113019250895
},
"node": null
} |
[
[
1.1136,
-1.5657,
-1.1677
],
[
7.6742,
-4.7443,
1.0142
],
[
2.6384,
-1.5033,
-1.0405
],
[
7.1404,
-3.6673,
0.8846
],
[
6.7284,
0.0153,
0.5878
],
[
3.1004,
-1.1352,
0.383
],
[
7.3473,
-1.2238,
0.7161
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.7707999999999995,
0,
0
],
[
0,
6.7227,
0
],
[
0,
0,
3.3057999999999996
]
] | {
"object": {
"SMILES": "C#Cc1cccc(CCC)n1",
"gap": 5.387854239899999
},
"node": null
} |
[
[
0.9127,
0.68,
0.1978
],
[
8.5129,
-2.1647,
-1.8428
],
[
2.4376,
0.597,
0.0866
],
[
7.1864,
-2.0111,
-1.7685
],
[
2.9307,
0.6388,
-1.3749
],
[
5.2332,
1.7111,
-1.4575
],
[
6.6214,
1.5738,
-1.5275
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.7434,
0,
0
],
[
0,
5.847799999999999,
0
],
[
0,
0,
3.1732
]
] | {
"object": {
"SMILES": "C=Cc1cc(CCC)ccn1",
"gap": 5.1701631595
},
"node": null
} |
[
[
0.8048,
-0.6924,
-0.063
],
[
3.948,
-4.3279,
1.0302
],
[
2.3334,
-0.761,
-0.1206
],
[
4.5118,
-3.2583,
1.0791
],
[
2.9787,
-0.7189,
1.2813
],
[
6.5959,
-1.9596,
1.0773
],
[
7.2379,
-0.727,
1.1319
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.9544999999999995,
0,
0
],
[
0,
6.6175999999999995,
0
],
[
0,
0,
2.9443
]
] | {
"object": {
"SMILES": "C#Cc1ccncc1CCC",
"gap": 5.4939786415950005
},
"node": null
} |
[
[
0.5816,
-2.3277,
-0.5832
],
[
2.1021,
-2.4832,
-0.6827
],
[
2.8449,
-1.1311,
-0.6584
],
[
4.3368,
-1.2806,
-0.7019
],
[
5.1414,
-0.7999,
-1.6691
],
[
6.5783,
-0.9678,
-1.6891
],
[
7.3978,
-0.4886,
-2.6557
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
5,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
12.0098,
0,
0
],
[
0,
4.4204,
0
],
[
0,
0,
5.0856
]
] | {
"object": {
"SMILES": "CCC/C=C/C=C/C=C/B(O)O",
"gap": 4.125245973580001
},
"node": null
} |
[
[
2.7082,
0.9104,
0.9582
],
[
4.3973,
-8.0278,
0.6438
],
[
6.0352,
-7.8115,
-1.2444
],
[
3.9064,
-7.8193,
-3.2516
],
[
2.7307,
-9.1522,
-1.4808
],
[
2.4257,
0.1816,
-0.361
],
[
2.7923,
-1.84,
-1.8521
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
5,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.555,
0,
0
],
[
0,
11.9589,
0
],
[
0,
0,
5.6959
]
] | {
"object": {
"SMILES": "CC[C@H]1CC[C@H](B2OC(C)(C)C(C)(C)O2)CC1",
"gap": 8.72941232404
},
"node": null
} |
[
[
2.9788,
-1.6053,
0.3895
],
[
2.5329,
-0.1503,
0.2014
],
[
2.6306,
1.9991,
-1.1462
],
[
2.3175,
-0.1874,
-2.3577
],
[
3.0285,
2.6762,
-2.4656
],
[
2.7136,
0.4912,
-3.678
],
[
2.817,
2.678,
-5.0157
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
5,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.5979,
0,
0
],
[
0,
6.0373,
0
],
[
0,
0,
8.439
]
] | {
"object": {
"SMILES": "CC[C@H]1CC[C@H](CB(O)O)CC1",
"gap": 8.889959495834999
},
"node": null
} |
[
[
1.3046,
-0.4351,
0.2532
],
[
3.7606,
3.3982,
3.8567
],
[
2.5485,
0.4628,
0.1527
],
[
3.0367,
0.9269,
1.4903
],
[
3.7888,
0.8734,
3.441
],
[
4.477,
0.3181,
5.1077
],
[
3.4763,
0.0616,
2.4571
],
[
3.0... | [
6,
6,
6,
6,
6,
35,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.0599,
0,
0
],
[
0,
5.3132,
0
],
[
0,
0,
5.8464
]
] | {
"object": {
"SMILES": "CCC1=N[C](Br)N(C)[N]1",
"gap": 6.528011273495
},
"node": null
} |
[
[
1.0026,
0.2876,
-0.1979
],
[
3.327,
-2.7905,
-1.7807
],
[
2.2051,
0.1799,
-0.1106
],
[
3.5238,
-2.4692,
-0.2879
],
[
5.7892,
1.1053,
0.2677
],
[
4.4084,
1.2265,
0.1733
],
[
6.3431,
-0.1717,
0.1789
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4779,
0,
0
],
[
0,
5.9313,
0
],
[
0,
0,
2.6944999999999997
]
] | {
"object": {
"SMILES": "C#Cc1cccnc1CC",
"gap": 5.39873879392
},
"node": null
} |
[
[
0.8179,
0.1674,
0.1783
],
[
6.7943,
-2.8832,
-1.7911
],
[
2.019,
0.0809,
0.0634
],
[
6.1802,
-2.667,
-0.3978
],
[
4.2477,
1.1233,
-0.1302
],
[
5.6225,
0.9515,
-0.27
],
[
4.0683,
-1.2748,
-0.1505
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.7042,
0,
0
],
[
0,
5.9292,
0
],
[
0,
0,
2.9134
]
] | {
"object": {
"SMILES": "C#Cc1ccnc(CC)c1",
"gap": 5.567449381229999
},
"node": null
} |
[
[
3.6408,
-0.3094,
0.9964
],
[
2.5695,
0.06,
-0.0459
],
[
3.9785,
4.7937,
-2.9743
],
[
2.7357,
3.6215,
-0.9308
],
[
3.5082,
3.6813,
-2.0737
],
[
2.9287,
1.3043,
-0.8261
],
[
4.7659,
3.967,
-3.9848
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
35,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7838000000000003,
0,
0
],
[
0,
6.7291,
0
],
[
0,
0,
6.7364
]
] | {
"object": {
"SMILES": "CCc1ncc2c(c1Br)N=C(O)C2",
"gap": 5.26812414568
},
"node": null
} |
[
[
2.4512,
1.6908,
-0.4643
],
[
0.0393,
-2.6655,
-0.1799
],
[
5.3913,
-1.6057,
4.4335
],
[
1.9754,
0.4646,
-0.2147
],
[
1.5032,
-2.4889,
-0.6223
],
[
3.4221,
-0.1521,
1.7276
],
[
3.729,
-2.4584,
2.2902
],
... | [
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
] | [
[
6.6194,
0,
0
],
[
0,
5.8431,
0
],
[
0,
0,
6.6716
]
] | {
"object": {
"SMILES": "C=Cc1cc(OC)cnc1CC",
"gap": 4.982404602655
},
"node": null
} |
[
[
0.7905,
0.3404,
0.0269
],
[
2.8714,
-3.0275,
1.4317
],
[
7.8096,
1.9175,
-0.0623
],
[
1.99,
0.1804,
0.0063
],
[
3.1645,
-2.5524,
-0.0032
],
[
4.2488,
1.1212,
-0.012
],
[
6.1217,
-0.3712,
-0.0358
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.4834,
0,
0
],
[
0,
6.8885000000000005,
0
],
[
0,
0,
2.9482
]
] | {
"object": {
"SMILES": "C#Cc1cc(OC)cnc1CC",
"gap": 5.085807865845
},
"node": null
} |
[
[
0.9657,
0.0294,
0.041
],
[
8.4663,
0.1213,
1.4162
],
[
2.1748,
0.0757,
0.0284
],
[
7.8798,
0.0557,
-0.0059
],
[
4.2917,
1.3493,
0.0527
],
[
4.3705,
-1.0477,
-0.0288
],
[
3.6005,
0.1267,
0.0175
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.6601,
0,
0
],
[
0,
5.269299999999999,
0
],
[
0,
0,
2.6273
]
] | {
"object": {
"SMILES": "C#Cc1cnc(CC)c(O)c1",
"gap": 5.085807865845
},
"node": null
} |
[
[
0.9525,
-0.0079,
0.0863
],
[
8.4837,
0.1878,
1.3894
],
[
2.161,
0.0511,
0.0686
],
[
7.8591,
0.0803,
-0.0152
],
[
4.2586,
1.3509,
0.032
],
[
4.3679,
-1.0476,
0.0467
],
[
3.5867,
0.121,
0.0487
],
[
5.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.6878,
0,
0
],
[
0,
5.4262,
0
],
[
0,
0,
2.7022
]
] | {
"object": {
"SMILES": "C#Cc1cnc(CC)c(N)c1",
"gap": 4.865395646940001
},
"node": null
} |
[
[
0.8983,
-0.0558,
-0.1083
],
[
8.3576,
-0.1098,
-1.4916
],
[
2.1066,
0.0089,
-0.0936
],
[
7.8093,
0.0373,
-0.0587
],
[
4.211,
1.3129,
-0.0882
],
[
6.3121,
2.691,
-0.0568
],
[
4.3237,
-1.0754,
-0.0483
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.6161,
0,
0
],
[
0,
5.9131,
0
],
[
0,
0,
4.0865
]
] | {
"object": {
"SMILES": "C#Cc1cnc(CC)c(CN)c1",
"gap": 5.314383500265
},
"node": null
} |
[
[
1.8359,
0.3902,
-1.1131
],
[
6.2617,
3.0913,
4.227
],
[
2.5859,
-0.0842,
-0.1106
],
[
4.8698,
2.486,
4.4965
],
[
2.97,
2.0437,
1.2142
],
[
3.8697,
-0.018,
2.0077
],
[
3.1316,
0.6643,
1.0293
],
[
3.5... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.454899999999999,
0,
0
],
[
0,
5.7067,
0
],
[
0,
0,
7.1466
]
] | {
"object": {
"SMILES": "C=Cc1cnc(CC)c(N)c1",
"gap": 4.650425705045
},
"node": null
} |
[
[
1.832,
-0.8962,
-0.8985
],
[
6.6586,
-0.9951,
4.6404
],
[
2.4498,
0.0578,
-0.1902
],
[
5.1687,
-0.6566,
4.8307
],
[
3.619,
1.0353,
1.7761
],
[
4.7829,
2.1484,
3.7331
],
[
3.4217,
-1.3361,
1.6923
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8652999999999995,
0,
0
],
[
0,
6.421200000000001,
0
],
[
0,
0,
7.4387
]
] | {
"object": {
"SMILES": "C=Cc1cnc(CC)c(CN)c1",
"gap": 5.08308672734
},
"node": null
} |
[
[
2.3966,
-1.1153,
-0.7621
],
[
7.0838,
0.5782,
4.2648
],
[
2.504,
2.7077,
1.0851
],
[
2.2157,
-0.094,
0.0855
],
[
5.6139,
0.8477,
4.6276
],
[
4.0252,
1.7345,
2.8463
],
[
3.743,
-0.7926,
1.9467
],
[
3... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3504,
0,
0
],
[
0,
5.4722,
0
],
[
0,
0,
7.006499999999999
]
] | {
"object": {
"SMILES": "C=Cc1cnc(CC)cc1C",
"gap": 5.238191622125
},
"node": null
} |
[
[
2.1051,
-1.4669,
-0.1817
],
[
2.5312,
3.2615,
1.4692
],
[
5.2665,
0.8366,
-3.9355
],
[
2.3446,
-0.1714,
0.0573
],
[
1.7463,
2.7835,
0.2341
],
[
3.7837,
0.3626,
-1.9237
],
[
3.9921,
2.6124,
-2.6452
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2849,
0,
0
],
[
0,
6.1046,
0
],
[
0,
0,
7.116999999999999
]
] | {
"object": {
"SMILES": "C=Cc1cc(C)cnc1CC",
"gap": 5.197374544550001
},
"node": null
} |
[
[
0.8737,
-0.1353,
0.01
],
[
3.1929,
3.0421,
1.3814
],
[
6.5013,
-2.4057,
-0.0093
],
[
2.0825,
-0.0731,
-0.0078
],
[
3.483,
2.5448,
-0.047
],
[
4.261,
-1.2042,
-0.0151
],
[
6.2316,
0.118,
-0.0543
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.5084,
0,
0
],
[
0,
7.32,
0
],
[
0,
0,
2.7845999999999997
]
] | {
"object": {
"SMILES": "C#Cc1cc(C)cnc1CC",
"gap": 5.3062200847500005
},
"node": null
} |
[
[
1.0326,
-0.2731,
0.2492
],
[
8.5809,
-0.4674,
0.8988
],
[
3.4841,
2.4768,
-0.2037
],
[
2.2322,
-0.1702,
0.1241
],
[
7.8959,
-0.0333,
-0.4086
],
[
5.6681,
1.1957,
-0.3149
],
[
4.4562,
-1.2056,
-0.0117
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.686,
0,
0
],
[
0,
5.5245999999999995,
0
],
[
0,
0,
2.8983
]
] | {
"object": {
"SMILES": "C#Cc1cnc(CC)cc1C",
"gap": 5.333431469799999
},
"node": null
} |
[
[
2.4571,
1.8055,
-1.1303
],
[
0.1174,
-2.0548,
-0.3856
],
[
4.3887,
-5.33,
-1.5945
],
[
2.4089,
0.6221,
-0.5034
],
[
1.4416,
-2.0916,
0.3988
],
[
4.2111,
-0.5854,
-1.7725
],
[
4.8305,
-1.7498,
-2.1774
],
... | [
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
] | [
[
6.4325,
0,
0
],
[
0,
8.777800000000001,
0
],
[
0,
0,
4.0246
]
] | {
"object": {
"SMILES": "C=Cc1ccc(OC)nc1CC",
"gap": 5.031385095745
},
"node": null
} |
[
[
0.8266,
0.6284,
-0.1615
],
[
3.1399,
-2.7563,
-1.2506
],
[
8.0667,
-1.2775,
0.352
],
[
2.0297,
0.5107,
-0.0886
],
[
3.3177,
-2.1537,
0.1554
],
[
4.2641,
1.5484,
-0.0471
],
[
5.6368,
1.4333,
0.0311
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.379999999999999,
0,
0
],
[
0,
6.228899999999999,
0
],
[
0,
0,
3.1648
]
] | {
"object": {
"SMILES": "C#Cc1ccc(OC)nc1CC",
"gap": 5.27356642269
},
"node": null
} |
[
[
3.2497,
0.14,
1.3554
],
[
2.0389,
3.5728,
0.5416
],
[
2.322,
0.4261,
0.1601
],
[
2.8346,
1.5104,
-0.7381
],
[
3.7921,
2.564,
-2.27
],
[
4.7733,
2.9257,
-3.8426
],
[
3.5361,
1.305,
-1.8502
],
[
3.313... | [
6,
6,
6,
6,
6,
35,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.4589999999999996,
0,
0
],
[
0,
5.019,
0
],
[
0,
0,
5.8518
]
] | {
"object": {
"SMILES": "CC[C]1N=C(Br)[N]N1C",
"gap": 6.65046250622
},
"node": null
} |
[
[
1.2683,
1.8949,
1.7622
],
[
1.9068,
0.7696,
0.9255
],
[
4.8032,
-4.6324,
4.9464
],
[
4.7314,
-3.4052,
4.2939
],
[
3.706,
-5.4957,
4.9348
],
[
2.4652,
-3.9186,
3.6105
],
[
3.5555,
-3.0397,
3.62
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
5,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2946,
0,
0
],
[
0,
9.5141,
0
],
[
0,
0,
5.9004
]
] | {
"object": {
"SMILES": "CCc1nc(-c2cccc(B(O)O)c2)no1",
"gap": 5.35520057784
},
"node": null
} |
[
[
1.0182,
-0.0304,
0.216
],
[
5.2782,
0.2303,
-6.1836
],
[
2.5382,
0.0141,
-0.0201
],
[
3.1802,
-2.3325,
-2.6386
],
[
3.6715,
-1.2023,
-3.2172
],
[
2.9569,
-0.651,
-1.288
],
[
4.2721,
-1.135,
-4.5627
],
[... | [
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.678800000000001,
0,
0
],
[
0,
4.6416,
0
],
[
0,
0,
8.1185
]
] | {
"object": {
"SMILES": "CCc1nc(C(=O)OC)co1",
"gap": 5.929360802395
},
"node": null
} |
[
[
1.4831,
0.4439,
-1.0351
],
[
4.2222,
-5.4826,
-1.2748
],
[
2.5306,
-0.0695,
-0.0301
],
[
4.106,
-1.6528,
-1.2501
],
[
2.4459,
-2.6058,
0.156
],
[
3.8453,
-4.0546,
-0.9849
],
[
3.0392,
-1.4528,
-0.3684
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
35,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3589,
0,
0
],
[
0,
7.5882000000000005,
0
],
[
0,
0,
3.7453000000000003
]
] | {
"object": {
"SMILES": "CCc1cnc(C)c(Br)c1",
"gap": 5.869495755285
},
"node": null
} |
[
[
3.7254,
0.0754,
-1.0859
],
[
2.9314,
4.9701,
3.4917
],
[
4.2902,
1.9615,
5.1387
],
[
2.5836,
0.0351,
-0.0543
],
[
3.0718,
3.803,
3.203
],
[
2.8209,
1.9429,
1.6143
],
[
3.5666,
-0.2122,
2.2744
],
[
3... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.2965999999999998,
0,
0
],
[
0,
7.274900000000001,
0
],
[
0,
0,
7.7821
]
] | {
"object": {
"SMILES": "C#Cc1cc(CC)cnc1C",
"gap": 5.31710463877
},
"node": null
} |
[
[
2.9648,
-0.6577,
-1.0525
],
[
2.5539,
-0.0666,
0.3094
],
[
5.4964,
-1.2011,
4.3473
],
[
4.2071,
-0.1358,
2.3255
],
[
4.8675,
-3.5503,
4.7105
],
[
4.5995,
-1.1498,
3.2618
],
[
5.6018,
-2.3957,
5.0335
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9879999999999995,
0,
0
],
[
0,
5.5802,
0
],
[
0,
0,
7.9466
]
] | {
"object": {
"SMILES": "CCc1cc2cc(F)cc(F)c2[nH]1",
"gap": 5.287172115215
},
"node": null
} |
[
[
1.6342,
-0.8285,
-0.5946
],
[
8.0472,
-0.7967,
5.7234
],
[
2.0857,
0.2367,
0.08
],
[
6.5849,
-1.2452,
5.9076
],
[
3.4993,
-0.9073,
1.8449
],
[
5.0491,
-1.6409,
3.8416
],
[
3.3,
1.5029,
1.8275
],
[
2... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.674800000000001,
0,
0
],
[
0,
5.129899999999999,
0
],
[
0,
0,
8.303799999999999
]
] | {
"object": {
"SMILES": "C=Cc1cnc2[nH]c(CC)cc2c1",
"gap": 4.824578569365
},
"node": null
} |
[
[
0.8879,
0.2251,
0.3983
],
[
9.5854,
-2.312,
-2.0439
],
[
2.0799,
0.0838,
0.2438
],
[
9.0264,
-2.4652,
-0.617
],
[
4.0784,
-1.3489,
0.0314
],
[
6.447,
-2.4635,
-0.242
],
[
4.3077,
1.0713,
-0.1069
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.7477,
0,
0
],
[
0,
5.5851,
0
],
[
0,
0,
3.3067
]
] | {
"object": {
"SMILES": "C#Cc1cnc2[nH]c(CC)cc2c1",
"gap": 5.0177794032200005
},
"node": null
} |
[
[
1.5798,
1.2256,
0.9114
],
[
2.4367,
0.0642,
0.3734
],
[
4.8565,
-3.4765,
4.7376
],
[
5.6014,
-2.3011,
4.9814
],
[
2.8204,
-2.0741,
1.8156
],
[
3.0642,
-0.7723,
1.4468
],
[
3.6836,
-2.3818,
2.9181
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5797,
0,
0
],
[
0,
6.5464,
0
],
[
0,
0,
6.064
]
] | {
"object": {
"SMILES": "CCc1cc2c(F)ccc(F)c2[nH]1",
"gap": 5.322546915780001
},
"node": null
} |
[
[
3.7806,
-0.6709,
-0.4653
],
[
3.9726,
-0.5177,
4.8407
],
[
2.5067,
0.0356,
0.0262
],
[
3.863,
0.7966,
4.6131
],
[
2.6738,
2.4247,
0.8996
],
[
2.9628,
3.3003,
1.9422
],
[
2.7864,
1.0457,
1.1187
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.6694999999999998,
0,
0
],
[
0,
5.9358,
0
],
[
0,
0,
7.024799999999999
]
] | {
"object": {
"SMILES": "C=Cc1nc(CC)ccc1O",
"gap": 4.69668505963
},
"node": null
} |
[
[
3.8768,
-0.6042,
-0.6273
],
[
4.3615,
0.3647,
5.4925
],
[
2.5807,
0.0046,
-0.069
],
[
3.9891,
0.8343,
4.4426
],
[
2.6853,
2.3996,
0.8035
],
[
2.9716,
3.2905,
1.8341
],
[
2.8447,
1.0245,
1.0183
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.7325999999999997,
0,
0
],
[
0,
5.8815,
0
],
[
0,
0,
7.7902
]
] | {
"object": {
"SMILES": "C#Cc1nc(CC)ccc1O",
"gap": 4.906212724515001
},
"node": null
} |
[
[
1.3104,
-0.5443,
0.3625
],
[
4.191,
-1.5905,
4.7399
],
[
2.6378,
0.2272,
0.2818
],
[
3.9455,
-0.2845,
4.9016
],
[
2.9457,
2.3077,
1.7274
],
[
3.2852,
2.8743,
2.9493
],
[
2.9922,
0.9143,
1.5835
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2595,
0,
0
],
[
0,
6.1911,
0
],
[
0,
0,
6.4843
]
] | {
"object": {
"SMILES": "C=Cc1nc(CC)ccc1N",
"gap": 4.48443625624
},
"node": null
} |
[
[
1.0758,
-0.473,
-0.1074
],
[
4.6294,
-2.5159,
-4.794
],
[
2.4709,
0.1674,
-0.014
],
[
4.3112,
-1.5833,
-4.0898
],
[
3.2421,
1.7577,
-1.8571
],
[
3.7909,
1.9648,
-3.1149
],
[
3.0746,
0.4507,
-1.3731
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.548100000000001,
0,
0
],
[
0,
6.3418,
0
],
[
0,
0,
6.6015
]
] | {
"object": {
"SMILES": "C#Cc1nc(CC)ccc1N",
"gap": 4.606887488965
},
"node": null
} |
[
[
0.8706,
1.1955,
-0.09
],
[
8.2422,
-0.464,
-0.9313
],
[
2.9291,
-2.1501,
-1.4617
],
[
2.0624,
1.0006,
-0.0054
],
[
7.6605,
0.0288,
0.4048
],
[
3.1787,
-1.748,
0.0035
],
[
4.3466,
1.8869,
0.1794
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.4813,
0,
0
],
[
0,
5.9727,
0
],
[
0,
0,
3.1580000000000004
]
] | {
"object": {
"SMILES": "C#Cc1ccc(CC)nc1CC",
"gap": 5.303498946245
},
"node": null
} |
[
[
2.1347,
0.8326,
1.2193
],
[
-0.2813,
-3.1918,
-0.2645
],
[
6.6461,
-4.1794,
-0.067
],
[
2.3314,
0.1881,
-0.1661
],
[
0.587,
-2.2596,
0.1495
],
[
4.2611,
-1.4159,
-0.1627
],
[
2.6934,
-3.5993,
0.18
],
[
... | [
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
] | [
[
9.078800000000001,
0,
0
],
[
0,
6.670599999999999,
0
],
[
0,
0,
2.7001
]
] | {
"object": {
"SMILES": "C=Cc1cnc(OC)cc1CC",
"gap": 5.15927860548
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.