position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
7.6152,
-0.7044,
1.4453
],
[
6.4261,
0.5443,
-2.7202
],
[
7.3288,
-0.2184,
0.0211
],
[
-1.7225,
3.4805,
-2.8898
],
[
-2.3302,
3.1966,
-1.6582
],
[
5.8413,
0.0976,
-0.1952
],
[
-0.3899,
3.1523,
-3.1252
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
12.051099999999998,
0,
0
],
[
0,
5.5847,
0
],
[
0,
0,
6.263300000000001
]
] | {
"object": {
"SMILES": "CCC/C(C)=N\\Nc1nc2ccccc2s1",
"gap": 4.87628020096
},
"node": null
} |
[
[
3.8141,
-0.4523,
-0.503
],
[
1.0613,
1.9094,
2.1641
],
[
3.4839,
0.7111,
0.4388
],
[
1.8277,
2.5957,
1.0287
],
[
8.1384,
1.9533,
-1.6197
],
[
9.1331,
2.4423,
-2.4641
],
[
6.8099,
2.3163,
-1.835
],
[
... | [
6,
6,
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
] | [
[
9.9828,
0,
0
],
[
0,
5.6378,
0
],
[
0,
0,
7.5065
]
] | {
"object": {
"SMILES": "CCC([CH][N]/N=C(/O)c1ccccn1)CC",
"gap": 4.37014843903
},
"node": null
} |
[
[
0.462,
0.4573,
-0.0772
],
[
7.3936,
4.9694,
-1.2413
],
[
8.7635,
5.1986,
-1.3614
],
[
6.9281,
3.6792,
-0.9926
],
[
2.5779,
-1.0979,
0.0602
],
[
4.1016,
-0.8475,
-0.0618
],
[
9.6244,
4.1095,
-1.2264
],
[... | [
6,
6,
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
] | [
[
10.7399,
0,
0
],
[
0,
7.9969,
0
],
[
0,
0,
2.588
]
] | {
"object": {
"SMILES": "C[C]1C=C([N]/N=C(/O)c2ccccn2)CC1",
"gap": 3.83680529205
},
"node": null
} |
[
[
2.8992,
-1.6133,
0.5253
],
[
1.7033,
2.7464,
0.9327
],
[
0.8114,
0.7035,
2.1572
],
[
3.0125,
-0.1267,
0.1367
],
[
8.5511,
-0.1921,
1.4916
],
[
9.6232,
0.1824,
2.2996
],
[
7.2719,
0.2828,
1.7772
],
[
... | [
6,
6,
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
] | [
[
10.6192,
0,
0
],
[
0,
5.648,
0
],
[
0,
0,
5.1873000000000005
]
] | {
"object": {
"SMILES": "CC[C]([N]/N=C(/O)c1ccccn1)C(C)C",
"gap": 4.089871173015
},
"node": null
} |
[
[
3.0431,
1.2816,
-3.0241
],
[
2.7742,
-1.6465,
-0.4132
],
[
5.6485,
-0.1496,
-0.947
],
[
2.7348,
0.548,
-1.714
],
[
6.9471,
-6.5945,
-1.9892
],
[
6.8466,
-6.2816,
-0.6351
],
[
6.2456,
-5.818,
-2.9085
],
... | [
6,
6,
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
] | [
[
5.9161,
0,
0
],
[
0,
9.727599999999999,
0
],
[
0,
0,
5.2458
]
] | {
"object": {
"SMILES": "CC[C@H](C)/C(C)=N\\N=C(\\O)c1ccccn1",
"gap": 4.361985023515
},
"node": null
} |
[
[
0.9979,
0.9008,
-0.832
],
[
2.7912,
1.8067,
1.7079
],
[
5.5743,
-0.0334,
0.413
],
[
2.418,
1.4791,
-0.8193
],
[
7.3267,
4.6009,
-4.048
],
[
7.1967,
3.3387,
-4.6236
],
[
6.5676,
4.9019,
-2.9195
],
[
... | [
6,
6,
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
] | [
[
7.601399999999999,
0,
0
],
[
0,
6.6785000000000005,
0
],
[
0,
0,
8.0937
]
] | {
"object": {
"SMILES": "CC[C@H](C)/C(C)=N\\N=C(\\O)c1ccccn1",
"gap": 4.296677699395
},
"node": null
} |
[
[
7.4944,
-3.5883,
-4.3903
],
[
8.6445,
-3.4059,
-2.1507
],
[
6.0413,
1.2655,
-4.6512
],
[
4.8377,
4.7144,
-0.1702
],
[
4.4597,
4.9033,
1.1581
],
[
4.9142,
3.4228,
-0.6893
],
[
7.1778,
-1.5058,
-2.9318
],
... | [
6,
6,
6,
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
] | [
[
5.6800999999999995,
0,
0
],
[
0,
10.5671,
0
],
[
0,
0,
8.4705
]
] | {
"object": {
"SMILES": "C[C](CCC(C)C)[N]/N=C(/O)c1ccccn1",
"gap": 4.168784189659999
},
"node": null
} |
[
[
-1.0768,
-0.2032,
-0.7835
],
[
-0.6824,
-1.1022,
0.1483
],
[
-1.0808,
1.1971,
-0.2393
],
[
0.7909,
-1.3665,
0.0807
],
[
0.3685,
1.2755,
0.4628
],
[
6.534,
-2.2303,
-3.0501
],
[
6.5056,
-0.7643,
-4.9754
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.3443,
0,
0
],
[
0,
5.297499999999999,
0
],
[
0,
0,
7.4624
]
] | {
"object": {
"SMILES": "Clc1ccc(N/N=C/C2C[CH][CH]CC2)cc1",
"gap": 4.114361419560001
},
"node": null
} |
[
[
-1.4466,
-0.3885,
0.2591
],
[
-0.7201,
-1.0883,
-0.6424
],
[
-1.5885,
1.0543,
-0.1207
],
[
0.7235,
-1.1381,
-0.2445
],
[
-0.0616,
1.4549,
-0.4403
],
[
5.239,
5.2634,
1.0467
],
[
4.9782,
4.4705,
3.3187
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.9168,
0,
0
],
[
0,
8.1888,
0
],
[
0,
0,
6.0687
]
] | {
"object": {
"SMILES": "Clc1ccc(N/N=C\\C2C[CH][CH]CC2)cc1",
"gap": 4.22864923677
},
"node": null
} |
[
[
0.1156,
-3.0684,
0.939
],
[
1.1754,
-0.7631,
0.887
],
[
1.9727,
-2.5362,
-0.7157
],
[
4.7004,
3.2454,
-4.6206
],
[
4.2453,
5.0691,
-3.0967
],
[
2.4524,
0.0724,
0.641
],
[
3.2628,
-1.7338,
-0.9712
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9372,
0,
0
],
[
0,
10.276299999999999,
0
],
[
0,
0,
7.5356000000000005
]
] | {
"object": {
"SMILES": "CC1CCC(=NNc2ccc(Cl)cc2)CC1",
"gap": 4.8953281704950005
},
"node": null
} |
[
[
4.7431,
-2.2945,
-0.618
],
[
8.8014,
-1.0302,
-1.879
],
[
3.4603,
-2.1409,
-0.4632
],
[
7.4907,
-0.4653,
-2.3967
],
[
6.2077,
1.8296,
-0.9862
],
[
6.7924,
1.4235,
0.1497
],
[
2.4858,
-1.7612,
0.6413
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.7948,
0,
0
],
[
0,
5.5816,
0
],
[
0,
0,
6.6569
]
] | {
"object": {
"SMILES": "[C]=CC/N=C(/O)COC(=O)/C=C/C(=O)OCC",
"gap": 4.361985023515
},
"node": null
} |
[
[
3.1481,
1.0286,
-1.4273
],
[
4.0355,
-1.6891,
-3.1946
],
[
1.8833,
0.2134,
-1.7338
],
[
2.6168,
-2.0911,
-2.7708
],
[
5.584,
-4.5659,
-0.5905
],
[
5.4988,
-6.1835,
1.1755
],
[
6.2904,
-5.5125,
-1.3348
],
... | [
6,
6,
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
] | [
[
5.7035,
0,
0
],
[
0,
10.155199999999999,
0
],
[
0,
0,
6.8077000000000005
]
] | {
"object": {
"SMILES": "CCC(/C=N/NC(=O)c1ccncc1)CC",
"gap": 5.134788358935
},
"node": null
} |
[
[
3.5705,
-0.1378,
0.8261
],
[
-0.8041,
-0.1712,
-0.1458
],
[
-0.3594,
2.3097,
0.1741
],
[
2.0534,
-0.1026,
0.6404
],
[
5.1364,
2.6668,
-4.2364
],
[
5.1004,
2.5247,
-1.8442
],
[
6.5267,
2.6308,
-4.1664
],
... | [
6,
6,
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
] | [
[
9.0754,
0,
0
],
[
0,
4.3624,
0
],
[
0,
0,
6.8097
]
] | {
"object": {
"SMILES": "CC/C(=N/NC(=O)c1ccncc1)C(C)C",
"gap": 5.053154203785001
},
"node": null
} |
[
[
3.8629,
-0.477,
-2.5583
],
[
2.0665,
0.0082,
0.0277
],
[
4.882,
-0.2726,
0.881
],
[
2.9538,
-1.492,
-1.8555
],
[
6.4904,
-6.4446,
1.086
],
[
6.206,
-4.4681,
2.4113
],
[
7.6132,
-6.7375,
1.8557
],
[
... | [
6,
6,
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
] | [
[
7.0899,
0,
0
],
[
0,
8.5253,
0
],
[
0,
0,
7.5961
]
] | {
"object": {
"SMILES": "CC[C@H](C)/C(C)=N\\NC(=O)c1ccncc1",
"gap": 5.03954851126
},
"node": null
} |
[
[
3.2366,
-5.7511,
0.0157
],
[
5.7421,
-5.8914,
0.301
],
[
3.3104,
-2.4403,
-3.8511
],
[
4.7738,
-4.0741,
-1.1597
],
[
3.7399,
-2.9413,
-1.353
],
[
7.4306,
1.9375,
0.0815
],
[
7.4,
-0.3695,
0.7241
],
[
... | [
6,
6,
6,
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
] | [
[
6.167699999999999,
0,
0
],
[
0,
9.8019,
0
],
[
0,
0,
7.2975
]
] | {
"object": {
"SMILES": "C/C(CCC(C)C)=N/NC(=O)c1ccncc1",
"gap": 4.919818417039999
},
"node": null
} |
[
[
1.5693,
-0.1658,
-0.2044
],
[
5.8349,
2.1035,
-3.1147
],
[
6.1222,
5.9133,
-3.1497
],
[
5.3064,
6.2818,
-2.0821
],
[
4.2747,
-1.318,
0.9949
],
[
2.9394,
-1.1369,
1.7327
],
[
6.2912,
4.559,
-3.4415
],
[
... | [
6,
6,
6,
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,
1,
1,
1,
1,
1,
1
] | [
[
5.9916,
0,
0
],
[
0,
9.4753,
0
],
[
0,
0,
7.0907
]
] | {
"object": {
"SMILES": "Cc1ccccc1N/N=C1/CCC[C@H](C)C1",
"gap": 5.289893253720001
},
"node": null
} |
[
[
2.1561,
-0.3919,
-0.9969
],
[
6.6481,
2.3067,
-2.8804
],
[
6.6582,
6.1279,
-2.8748
],
[
5.6072,
6.4247,
-2.0094
],
[
4.5786,
-1.2487,
0.8663
],
[
3.0902,
-1.2133,
1.2453
],
[
6.9853,
4.7928,
-3.117
],
[... | [
6,
6,
6,
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,
1,
1,
1,
1,
1,
1
] | [
[
6.4885,
0,
0
],
[
0,
9.6433,
0
],
[
0,
0,
6.1375
]
] | {
"object": {
"SMILES": "Cc1ccccc1N/N=C1/CCC[C@H](C)C1",
"gap": 5.3062200847500005
},
"node": null
} |
[
[
1.3145,
-0.3091,
0.1082
],
[
3.0621,
4.3582,
1.7597
],
[
4.8863,
-0.8229,
-1.1602
],
[
5.3358,
0.4913,
-1.2632
],
[
4.7232,
7.6627,
-0.7403
],
[
3.5838,
-1.0648,
-0.7184
],
[
4.4934,
1.5534,
-0.932
],
[... | [
6,
6,
6,
6,
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,
1,
1
] | [
[
5.7978,
0,
0
],
[
0,
10.726,
0
],
[
0,
0,
5.263
]
] | {
"object": {
"SMILES": "C[C](NNc1ccccc1C)C1=NC=C[CH]1",
"gap": 4.307562253415
},
"node": null
} |
[
[
2.8695,
2.4063,
2.2083
],
[
6.5455,
-0.0778,
-1.6324
],
[
3.6012,
-6.4495,
-0.8206
],
[
0.7235,
-6.3522,
1.6949
],
[
0.7211,
-5.0062,
2.0636
],
[
1.6608,
-6.7973,
0.7624
],
[
1.6392,
-4.1191,
1.5098
],
... | [
6,
6,
6,
6,
6,
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,
1,
1,
1,
1
] | [
[
7.232600000000001,
0,
0
],
[
0,
11.418800000000001,
0
],
[
0,
0,
5.706799999999999
]
] | {
"object": {
"SMILES": "Cc1ccc(C)c(/C=N/Nc2ccccc2C)c1",
"gap": 3.8640166771
},
"node": null
} |
[
[
0.3028,
-1.0269,
0.1194
],
[
6.6021,
3.6852,
-1.9589
],
[
5.0109,
-2.8297,
0.2266
],
[
10.0671,
4.7297,
-0.7391
],
[
10.5916,
3.5321,
-0.2564
],
[
8.7736,
4.7416,
-1.261
],
[
9.8126,
2.3799,
-0.2846
],
... | [
6,
6,
6,
6,
6,
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,
1,
1,
1,
1
] | [
[
11.7947,
0,
0
],
[
0,
9.3982,
0
],
[
0,
0,
3.7175
]
] | {
"object": {
"SMILES": "Cc1ccc(/C=N/Nc2ccccc2C)c(C)c1",
"gap": 4.016400433379999
},
"node": null
} |
[
[
0.1722,
0.3853,
0.8576
],
[
5.1321,
-1.5695,
-9.1657
],
[
1.7041,
0.2407,
0.8016
],
[
4.2297,
-5.2595,
-8.7326
],
[
3.7338,
-5.2737,
-7.4283
],
[
4.6743,
-4.0533,
-9.2747
],
[
3.6814,
-4.1026,
-6.6783
],
... | [
6,
6,
6,
6,
6,
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,
1,
1,
1,
1
] | [
[
6.2882,
0,
0
],
[
0,
8.3119,
0
],
[
0,
0,
12.1801
]
] | {
"object": {
"SMILES": "CCc1ccc(/C=N/Nc2ccccc2C)cc1",
"gap": 3.915718308695
},
"node": null
} |
[
[
7.2763,
3.4994,
-0.0531
],
[
6.4721,
-0.2337,
0.1151
],
[
5.0774,
-0.2205,
0.0761
],
[
7.163,
0.9774,
0.074
],
[
4.3839,
0.9842,
-0.0012
],
[
4.0776,
6.3842,
-0.8825
],
[
4.2793,
7.7342,
-0.8546
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.971699999999999,
0,
0
],
[
0,
9.7076,
0
],
[
0,
0,
2.6955999999999998
]
] | {
"object": {
"SMILES": "Cc1ccccc1N/N=C\\c1ccsc1",
"gap": 4.062659787965
},
"node": null
} |
[
[
2.4546,
2.1493,
1.907
],
[
4.1135,
-6.7318,
-0.877
],
[
1.5573,
-6.9314,
1.9601
],
[
1.3871,
-5.5829,
2.2774
],
[
4.7918,
1.8401,
-1.0993
],
[
4.0131,
2.3886,
-0.08
],
[
2.4405,
-7.2805,
0.9377
],
[
... | [
6,
6,
6,
6,
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,
1,
1
] | [
[
4.7497,
0,
0
],
[
0,
11.796199999999999,
0
],
[
0,
0,
5.139799999999999
]
] | {
"object": {
"SMILES": "Cc1cccc(/C=N/Nc2ccccc2C)c1",
"gap": 3.942929693745
},
"node": null
} |
[
[
0.6622,
3.1411,
0.5256
],
[
4.8653,
-3.4541,
-2.0684
],
[
7.6002,
-5.8219,
-0.8451
],
[
8.4884,
-4.9558,
-0.21
],
[
6.4373,
-5.3031,
-1.4141
],
[
8.1908,
-3.5987,
-0.1369
],
[
1.9103,
1.0267,
-0.1078
],
... | [
6,
6,
6,
6,
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,
1,
1
] | [
[
9.5343,
0,
0
],
[
0,
10.9176,
0
],
[
0,
0,
3.8501000000000003
]
] | {
"object": {
"SMILES": "Cc1ccc(/C=N/Nc2ccccc2C)cc1",
"gap": 4.100755727035001
},
"node": null
} |
[
[
7.0771,
3.4344,
-1.2552
],
[
5.8813,
-0.1435,
-1.8705
],
[
3.6553,
8.9821,
-0.2509
],
[
4.6091,
8.1582,
-0.8541
],
[
4.5033,
0.041,
-1.987
],
[
6.6952,
0.9637,
-1.6292
],
[
2.3675,
8.5005,
0.0085
],
[
... | [
6,
6,
6,
6,
6,
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,
1,
1
] | [
[
8.253,
0,
0
],
[
0,
11.1394,
0
],
[
0,
0,
3.0833999999999997
]
] | {
"object": {
"SMILES": "Cc1ccccc1N/N=C1/CCc2ccccc21",
"gap": 3.8912280621500006
},
"node": null
} |
[
[
1.4666,
-0.6826,
-1.505
],
[
3.1413,
6.184,
-2.306
],
[
3.2191,
-2.1166,
1.5626
],
[
5.5745,
7.3111,
0.4203
],
[
3.9146,
-1.0093,
2.054
],
[
5.7067,
6.1447,
1.1746
],
[
2.4395,
-1.9834,
0.4148
],
[
... | [
6,
6,
6,
6,
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,
1,
1
] | [
[
5.7179,
0,
0
],
[
0,
11.290799999999999,
0
],
[
0,
0,
6.014900000000001
]
] | {
"object": {
"SMILES": "Cc1ccccc1/C=N/Nc1ccccc1C",
"gap": 3.872180092615
},
"node": null
} |
[
[
6.7618,
2.2438,
1.6651
],
[
1.2225,
3.7376,
-1.251
],
[
5.9513,
-1.4034,
0.8523
],
[
4.7336,
-1.2746,
0.1827
],
[
3.5039,
7.198,
0.2793
],
[
6.5905,
-0.256,
1.323
],
[
4.164,
-0.0201,
-0.0146
],
[
2... | [
6,
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
] | [
[
7.2648,
0,
0
],
[
0,
10.6558,
0
],
[
0,
0,
4.5832
]
] | {
"object": {
"SMILES": "C/C(=N/Nc1ccccc1C)c1ccco1",
"gap": 3.84768984607
},
"node": null
} |
[
[
7.0031,
3.3119,
0.5734
],
[
4.6119,
5.8463,
-2.1261
],
[
6.2025,
-0.3932,
0.0823
],
[
4.8603,
-0.3415,
-0.2957
],
[
6.875,
0.7969,
0.3592
],
[
4.2007,
0.8802,
-0.395
],
[
4.2182,
7.7827,
-0.4583
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8016000000000005,
0,
0
],
[
0,
10.4635,
0
],
[
0,
0,
4.3075
]
] | {
"object": {
"SMILES": "Cc1ccccc1N/N=C\\c1sccc1C",
"gap": 4.138851666105001
},
"node": null
} |
[
[
7.3514,
1.8768,
0.9849
],
[
5.08,
8.648,
-2.8845
],
[
4.8618,
-0.8113,
-0.1005
],
[
2.742,
6.9795,
1.2619
],
[
3.7321,
-0.0597,
-0.4181
],
[
2.5157,
8.0619,
0.4164
],
[
6.018,
-0.1567,
0.3268
],
[
3... | [
6,
6,
6,
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,
1,
1
] | [
[
6.2987,
0,
0
],
[
0,
11.4842,
0
],
[
0,
0,
5.770300000000001
]
] | {
"object": {
"SMILES": "COc1ccccc1/C=N\\Nc1ccccc1C",
"gap": 4.21776468275
},
"node": null
} |
[
[
7.1382,
3.2589,
0.6498
],
[
6.1691,
-0.4162,
0.2383
],
[
4.8313,
-0.3106,
-0.1436
],
[
3.2558,
8.2486,
-1.7648
],
[
6.8984,
0.7474,
0.4836
],
[
2.7723,
6.946,
-1.8097
],
[
4.1593,
8.6401,
-0.7746
],
[
... | [
6,
6,
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
] | [
[
6.507300000000001,
0,
0
],
[
0,
11.049800000000001,
0
],
[
0,
0,
4.0389
]
] | {
"object": {
"SMILES": "Cc1ccccc1N/N=C\\c1cccc(O)c1",
"gap": 4.00551587936
},
"node": null
} |
[
[
7.4028,
3.4457,
-0.2078
],
[
6.5318,
-0.2574,
0.1662
],
[
5.1371,
-0.2181,
0.1741
],
[
7.245,
0.9352,
0.0456
],
[
4.4649,
0.9963,
0.0658
],
[
4.1919,
6.3849,
-0.9098
],
[
2.4379,
7.0542,
0.5715
],
[
... | [
6,
6,
6,
6,
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
] | [
[
6.9474,
0,
0
],
[
0,
10.3744,
0
],
[
0,
0,
2.8094
]
] | {
"object": {
"SMILES": "Cc1ccccc1N/N=C\\c1ccncc1",
"gap": 3.80415162999
},
"node": null
} |
[
[
7.2914,
2.2239,
2.0143
],
[
0.587,
3.746,
-4.031
],
[
6.1641,
-0.9187,
0.1504
],
[
5.1417,
-0.4139,
-0.6539
],
[
1.7125,
7.6964,
-1.54
],
[
6.8447,
-0.0511,
1.0051
],
[
2.687,
7.0118,
-0.8098
],
[
0... | [
6,
6,
6,
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,
1,
1
] | [
[
8.194,
0,
0
],
[
0,
10.7228,
0
],
[
0,
0,
7.5938
]
] | {
"object": {
"SMILES": "COc1cccc(/C=N/Nc2ccccc2C)c1",
"gap": 3.9184394472
},
"node": null
} |
[
[
6.417,
6.1682,
-3.4647
],
[
0.7535,
5.845,
-0.4767
],
[
7.2516,
2.7903,
-1.8831
],
[
6.1303,
2.5727,
-1.082
],
[
7.325,
3.957,
-2.6444
],
[
5.0966,
3.5051,
-1.0428
],
[
3.0238,
8.4641,
-1.8346
],
[
... | [
6,
6,
6,
6,
6,
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,
1,
1
] | [
[
8.2881,
0,
0
],
[
0,
8.739500000000001,
0
],
[
0,
0,
4.4946
]
] | {
"object": {
"SMILES": "C/C(=N/Nc1ccccc1C)c1ccncc1",
"gap": 3.83136301504
},
"node": null
} |
[
[
3.7487,
7.9443,
-4.6107
],
[
0.1135,
3.8049,
-1.3332
],
[
6.4439,
5.2304,
-4.6141
],
[
5.8058,
4.2042,
-3.9142
],
[
-2.2691,
7.3632,
-1.8834
],
[
-1.7448,
8.455,
-2.5798
],
[
5.7655,
6.4312,
-4.8292
],
... | [
6,
6,
6,
6,
6,
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,
1,
1
] | [
[
10.7323,
0,
0
],
[
0,
6.3415,
0
],
[
0,
0,
5.0774
]
] | {
"object": {
"SMILES": "C/C(=N/Nc1ccccc1C)c1ccccn1",
"gap": 3.5238743639750005
},
"node": null
} |
[
[
6.7765,
2.4908,
1.533
],
[
0.506,
7.9494,
2.7946
],
[
7.4423,
-0.8841,
-0.1338
],
[
6.3035,
-1.0321,
-0.9263
],
[
7.5745,
0.258,
0.6563
],
[
5.3095,
-0.0571,
-0.9249
],
[
3.2666,
4.8598,
0.3508
],
[
... | [
6,
6,
6,
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,
1,
1
] | [
[
8.715,
0,
0
],
[
0,
10.8164,
0
],
[
0,
0,
5.0783000000000005
]
] | {
"object": {
"SMILES": "COc1ccc(/C=N\\Nc2ccccc2C)cc1",
"gap": 4.12524597358
},
"node": null
} |
[
[
1.3563,
-0.2517,
0.8632
],
[
1.5669,
4.9652,
1.0869
],
[
5.1693,
-0.0407,
1.0857
],
[
5.401,
1.2697,
0.6756
],
[
3.8574,
-0.5167,
1.1387
],
[
4.3337,
2.0937,
0.3157
],
[
2.65,
7.2452,
-0.5711
],
[
3... | [
6,
6,
6,
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,
1,
1
] | [
[
5.9001,
0,
0
],
[
0,
10.8375,
0
],
[
0,
0,
5.7822
]
] | {
"object": {
"SMILES": "CC(NNc1ccccc1C)=C1C=CC(=O)C=C1",
"gap": 3.687142674275
},
"node": null
} |
[
[
2.3402,
5.0793,
2.2784
],
[
2.0642,
-1.4017,
0.1831
],
[
7.7575,
1.5089,
0.7131
],
[
3.9738,
-4.5129,
-0.9532
],
[
5.2968,
-4.0966,
-0.8016
],
[
2.9449,
-3.6268,
-0.6322
],
[
5.5875,
-2.8152,
-0.3412
],
... | [
6,
6,
6,
6,
6,
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,
1,
1,
1,
1
] | [
[
7.293199999999999,
0,
0
],
[
0,
11.475200000000001,
0
],
[
0,
0,
4.6674
]
] | {
"object": {
"SMILES": "C/C(=N/Nc1ccccc1C)c1ccc(C)cc1",
"gap": 4.182389882184999
},
"node": null
} |
[
[
6.6813,
6.1774,
-1.6403
],
[
0.4735,
4.6068,
-1.3663
],
[
1.9733,
9.215,
-3.1937
],
[
2.6115,
8.1754,
-3.8724
],
[
1.2992,
8.9486,
-2.0002
],
[
7.4501,
2.6543,
-0.3683
],
[
6.1758,
2.0872,
-0.3372
],
[
... | [
6,
6,
6,
6,
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,
1,
1
] | [
[
8.7125,
0,
0
],
[
0,
9.1658,
0
],
[
0,
0,
4.7976
]
] | {
"object": {
"SMILES": "C/C(=N/Nc1ccccc1C)c1ccccc1",
"gap": 4.17422646667
},
"node": null
} |
[
[
1.4498,
-0.5578,
-0.6726
],
[
5.2638,
-0.838,
-0.7762
],
[
3.9727,
7.5928,
-1.3994
],
[
5.6444,
0.4969,
-0.6639
],
[
3.8969,
8.4536,
-0.2473
],
[
3.9055,
-1.162,
-0.779
],
[
3.579,
6.2932,
-1.3006
],
[
... | [
6,
6,
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
] | [
[
5.789899999999999,
0,
0
],
[
0,
11.690999999999999,
0
],
[
0,
0,
4.5769
]
] | {
"object": {
"SMILES": "Cc1ccccc1NN/C=C1\\C=CC=CC1=O",
"gap": 3.442240208825
},
"node": null
} |
[
[
1.3135,
-0.4612,
-0.2655
],
[
4.9926,
-1.1558,
-1.0465
],
[
5.5162,
0.1337,
-1.0953
],
[
3.6334,
-1.3305,
-0.7789
],
[
4.6886,
1.2378,
-0.8855
],
[
4.1798,
6.4788,
0.795
],
[
4.0912,
6.0342,
-1.6355
],
... | [
6,
6,
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
] | [
[
5.9113999999999995,
0,
0
],
[
0,
11.6006,
0
],
[
0,
0,
4.7043
]
] | {
"object": {
"SMILES": "Cc1ccccc1NNC=C1C=CC(=O)C=C1",
"gap": 3.7551711369
},
"node": null
} |
[
[
7.372,
3.4802,
-0.3625
],
[
3.8431,
8.6605,
-0.5623
],
[
4.4838,
7.6497,
-1.2795
],
[
2.787,
8.3346,
0.2934
],
[
6.5796,
-0.2145,
0.2155
],
[
5.1847,
-0.1994,
0.2421
],
[
7.2674,
0.984,
0.0238
],
[
... | [
6,
6,
6,
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
] | [
[
6.959499999999999,
0,
0
],
[
0,
10.839500000000001,
0
],
[
0,
0,
3.0654
]
] | {
"object": {
"SMILES": "Cc1ccccc1N/N=C\\c1ccccc1",
"gap": 4.032727264410001
},
"node": null
} |
[
[
5.4297,
4.3827,
-1.0457
],
[
6.7761,
9.3679,
0.2603
],
[
6.8302,
8.2047,
1.031
],
[
5.7595,
9.5201,
-0.6838
],
[
6.9024,
1.3974,
0.551
],
[
5.7714,
0.7663,
1.1714
],
[
4.2385,
5.204,
-1.3848
],
[
6.... | [
6,
6,
6,
6,
6,
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,
1,
1
] | [
[
5.638999999999999,
0,
0
],
[
0,
10.5564,
0
],
[
0,
0,
4.1741
]
] | {
"object": {
"SMILES": "[CH]1c2ccccc2N[N]C[C@H]1Cc1ccccc1",
"gap": 2.658552319385
},
"node": null
} |
[
[
1.4662,
0.1649,
0.6559
],
[
2.0937,
-2.7164,
0.1476
],
[
5.0062,
-0.5563,
-0.3471
],
[
4.9531,
-3.0704,
-0.6339
],
[
4.1861,
1.8209,
0.1468
],
[
6.5847,
4.4067,
-0.2856
],
[
4.578,
4.7247,
0.4771
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7499,
0,
0
],
[
0,
10.0159,
0
],
[
0,
0,
2.4711
]
] | {
"object": {
"SMILES": "Cc1c(/C=N/n2cnnc2)cc(C#N)n1C",
"gap": 4.655867982055
},
"node": null
} |
[
[
1.8034,
-0.5916,
0.7442
],
[
2.2427,
0.8734,
0.9188
],
[
1.8165,
3.0795,
-2.2032
],
[
1.5799,
2.4528,
-0.9732
],
[
2.9979,
2.8482,
-2.9141
],
[
5.6468,
0.5876,
-1.6768
],
[
5.8805,
1.8406,
-3.9253
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.719399999999998,
0,
0
],
[
0,
5.3441,
0
],
[
0,
0,
7.106400000000001
]
] | {
"object": {
"SMILES": "CCc1cccc2c1[N]C=C2[CH]Nn1cnnc1",
"gap": 4.06538092647
},
"node": null
} |
[
[
1.0285,
0.2835,
0.1013
],
[
4.5741,
1.3493,
-0.0111
],
[
5.3169,
-2.2523,
-0.3689
],
[
6.8273,
0.3236,
-0.3387
],
[
5.7446,
-5.3964,
0.55
],
[
5.709,
-5.3427,
-1.6301
],
[
2.5262,
0.2563,
0.0035
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9902999999999995,
0,
0
],
[
0,
8.814400000000001,
0
],
[
0,
0,
4.216
]
] | {
"object": {
"SMILES": "CC1=NC=C(CO)/C(=C/Nn2cnnc2)C1=O",
"gap": 3.3769328847050004
},
"node": null
} |
[
[
0.7398,
-0.4017,
-0.1845
],
[
3.5163,
3.7586,
0.8209
],
[
3.521,
1.2977,
1.1288
],
[
5.5606,
2.5248,
1.5134
],
[
7.6585,
3.4591,
3.6958
],
[
8.8601,
3.4858,
1.8788
],
[
4.2384,
2.553,
1.1664
],
[
2.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.8252,
0,
0
],
[
0,
7.0142999999999995,
0
],
[
0,
0,
5.4798
]
] | {
"object": {
"SMILES": "COC1=C/C(=C/Nn2cnnc2)C=C(O)C1=O",
"gap": 3.3959808542400003
},
"node": null
} |
[
[
3.4061,
1.7452,
0.0406
],
[
3.472,
1.614,
-1.3915
],
[
2.2345,
1.5133,
0.6933
],
[
2.3805,
1.2609,
-2.1266
],
[
-0.1565,
0.8879,
0.5769
],
[
-2.5374,
0.2464,
0.2983
],
[
-5.258,
0.827,
2.1735
],
[
-... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.723500000000001,
0,
0
],
[
0,
4.2097999999999995,
0
],
[
0,
0,
5.8911
]
] | {
"object": {
"SMILES": "O=C1[N]c2ccccc2[CH]/C1=C\\Nn1cnnc1",
"gap": 2.5469856406800004
},
"node": null
} |
[
[
2.5529,
0.0902,
-1.4515
],
[
9.1168,
5.0241,
-0.9957
],
[
4.5071,
-1.287,
0.6532
],
[
2.9706,
-1.2958,
0.6657
],
[
5.0613,
-0.0329,
1.3595
],
[
2.9265,
1.238,
0.7958
],
[
7.0181,
6.3318,
-1.5427
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.354800000000001,
0,
0
],
[
0,
10.279,
0
],
[
0,
0,
4.74
]
] | {
"object": {
"SMILES": "Cc1cc(O)nc(N/N=C2/CCC[C@H](C)C2)n1",
"gap": 5.2055379600650005
},
"node": null
} |
[
[
1.3552,
-1.772,
0.9462
],
[
5.6359,
-4.1048,
-1.7566
],
[
4.7163,
-8.0201,
0.1701
],
[
4.9573,
-7.0125,
-0.7309
],
[
4.8955,
-7.4341,
1.4748
],
[
2.9477,
0.1975,
1.0301
],
[
2.7327,
-1.1702,
0.8863
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3636,
0,
0
],
[
0,
11.5069,
0
],
[
0,
0,
4.8675
]
] | {
"object": {
"SMILES": "C[C](NNc1nc(C)cc(O)n1)C1=N[CH]C=C1",
"gap": 4.353821608
},
"node": null
} |
[
[
3.7121,
1.3455,
1.0073
],
[
-0.2302,
-1.9515,
1.3974
],
[
5.9471,
-4.7124,
4.953
],
[
2.3103,
0.93,
0.5489
],
[
0.3592,
-0.6954,
0.7473
],
[
6.6307,
-5.7753,
2.7577
],
[
2.7165,
-1.5493,
0.572
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.9847,
0,
0
],
[
0,
9.5518,
0
],
[
0,
0,
5.9399
]
] | {
"object": {
"SMILES": "CCC(/C=N/Nc1nc(C)cc(O)n1)CC",
"gap": 5.292614392225
},
"node": null
} |
[
[
2.2861,
2.5695,
1.5927
],
[
6.0627,
-2.6097,
-0.733
],
[
4.1324,
-6.5762,
-0.5162
],
[
4.9879,
-5.4491,
-0.7063
],
[
2.9839,
-6.0961,
0.0339
],
[
0.4408,
0.9224,
2.1284
],
[
1.7155,
1.1767,
1.6304
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.1159,
0,
0
],
[
0,
10.917,
0
],
[
0,
0,
4.3524
]
] | {
"object": {
"SMILES": "C/C(=N/Nc1nc(C)cc(O)n1)c1ccco1",
"gap": 4.21776468275
},
"node": null
} |
[
[
3.0224,
0.5862,
1.7997
],
[
0.7842,
2.6654,
-0.1764
],
[
2.2874,
3.0199,
-7.1307
],
[
2.7852,
-0.235,
0.5201
],
[
0.7942,
1.1456,
-0.4454
],
[
4.3081,
1.7355,
-6.3054
],
[
3.0403,
2.2613,
-6.0696
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.574400000000001,
0,
0
],
[
0,
5.1099,
0
],
[
0,
0,
10.6397
]
] | {
"object": {
"SMILES": "CCC(CC)=NNc1nc(C)cc(O)n1",
"gap": 5.14295177445
},
"node": null
} |
[
[
1.4551,
1.3213,
-1.8485
],
[
1.7046,
-3.1833,
-0.734
],
[
0.0797,
-1.8422,
-2.1542
],
[
8.4242,
0.2527,
-3.3448
],
[
2.0179,
0.1924,
-0.9665
],
[
8.0141,
-2.0507,
-4.3151
],
[
1.5542,
-2.2213,
-1.9334
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.954500000000001,
0,
0
],
[
0,
6.4245,
0
],
[
0,
0,
5.6723
]
] | {
"object": {
"SMILES": "CC/C(=N/Nc1nc(C)cc(O)n1)C(C)C",
"gap": 5.19737454455
},
"node": null
} |
[
[
3.349,
3.526,
-1.6136
],
[
1.6274,
0.8026,
-1.9997
],
[
4.1333,
2.0343,
-8.0924
],
[
4.8631,
-0.1104,
-0.0903
],
[
2.8419,
2.55,
-0.5461
],
[
6.1454,
0.8418,
-7.1148
],
[
2.7522,
1.0574,
-0.9705
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6483,
0,
0
],
[
0,
5.5112,
0
],
[
0,
0,
9.7348
]
] | {
"object": {
"SMILES": "CC[C@@H](C)/C(C)=N\\Nc1nc(C)cc(O)n1",
"gap": 5.129346081925001
},
"node": null
} |
[
[
0.6707,
0.5121,
0.1478
],
[
3.1632,
1.7889,
1.6135
],
[
4.7137,
8.1217,
-1.96
],
[
5.1086,
-0.0501,
-0.4471
],
[
2.1454,
0.2766,
-0.1995
],
[
6.6852,
6.6678,
-2.6122
],
[
3.0612,
1.4849,
0.1017
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.763300000000001,
0,
0
],
[
0,
9.7018,
0
],
[
0,
0,
5.6518999999999995
]
] | {
"object": {
"SMILES": "CC[C@@H](C)/C(C)=N\\Nc1nc(C)cc(O)n1",
"gap": 5.134788358935
},
"node": null
} |
[
[
2.7389,
0.0849,
1.2847
],
[
7.8038,
-6.3355,
-1.7799
],
[
6.2917,
-6.561,
-1.9788
],
[
8.2127,
-5.2835,
-0.7363
],
[
5.5899,
-7.2542,
-0.7928
],
[
7.5902,
-5.4996,
0.6648
],
[
5.1452,
-6.3213,
0.3589
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.111700000000001,
0,
0
],
[
0,
10.244900000000001,
0
],
[
0,
0,
4.9742
]
] | {
"object": {
"SMILES": "Cc1cc(O)nc(NN=C2CCCCCC2)n1",
"gap": 5.200095683054999
},
"node": null
} |
[
[
0.9015,
-0.5779,
1.0126
],
[
7.447,
0.0014,
-6.8015
],
[
2.7695,
0.9574,
0.2411
],
[
2.7821,
-1.4655,
-0.4531
],
[
4.2645,
1.0947,
-0.125
],
[
4.2751,
-1.3584,
-0.8194
],
[
7.5982,
2.4153,
-6.0586
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2519,
0,
0
],
[
0,
7.2841000000000005,
0
],
[
0,
0,
9.6168
]
] | {
"object": {
"SMILES": "Cc1cc(O)nc(NN=C2CCC(C)CC2)n1",
"gap": 5.156557466975
},
"node": null
} |
[
[
3.2643,
-1.2501,
3.3047
],
[
2.7223,
0.4557,
-3.6581
],
[
10.2938,
0.49,
1.6789
],
[
4.1875,
-0.6611,
2.2334
],
[
3.5136,
-0.0127,
-2.4336
],
[
3.4088,
-0.0676,
1.0567
],
[
3.499,
1.0184,
-1.283
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.713700000000001,
0,
0
],
[
0,
4.8963,
0
],
[
0,
0,
8.5903
]
] | {
"object": {
"SMILES": "CCCC(CCC)=NNc1nc(C)cc(O)n1",
"gap": 5.194653406045
},
"node": null
} |
[
[
3.7905,
-0.8383,
4.2133
],
[
6.6086,
-4.9036,
0.9758
],
[
4.2179,
1.3741,
-3.9505
],
[
3.5463,
-1.9561,
3.1947
],
[
4.7813,
-2.2744,
2.3424
],
[
4.5305,
-3.404,
1.3189
],
[
6.2468,
-0.0622,
-4.433
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8071,
0,
0
],
[
0,
7.9795,
0
],
[
0,
0,
10.2508
]
] | {
"object": {
"SMILES": "CCCC/C(C)=N\\Nc1nc(C)cc(O)n1",
"gap": 5.15383632847
},
"node": null
} |
[
[
4.2764,
2.2332,
1.5489
],
[
0.0129,
-4.1334,
2.8263
],
[
0.9415,
-7.955,
-0.3951
],
[
6.3246,
1.2023,
-1.5035
],
[
5.8007,
1.9576,
-0.4563
],
[
5.88,
-0.1016,
-1.7179
],
[
4.3812,
0.1168,
0.171
],
[
... | [
6,
6,
6,
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,
1,
1,
1,
1
] | [
[
7.8277,
0,
0
],
[
0,
11.8182,
0
],
[
0,
0,
6.1477
]
] | {
"object": {
"SMILES": "Cc1cccc(/C=N/Nc2nc(C)cc(C)n2)c1",
"gap": 4.27218745285
},
"node": null
} |
[
[
3.3744,
-0.8252,
0.4692
],
[
-0.0199,
-0.302,
-2.4189
],
[
0.791,
2.0854,
-2.1262
],
[
8.6125,
0.6756,
-2.3389
],
[
6.6588,
3.1321,
-6.3351
],
[
2.1296,
-0.5409,
-0.3727
],
[
7.6785,
1.9265,
-4.3425
],
... | [
6,
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,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.3947,
0,
0
],
[
0,
5.4217,
0
],
[
0,
0,
8.5836
]
] | {
"object": {
"SMILES": "CC/C(=N/Nc1nc(C)cc(C)n1)C(C)C",
"gap": 4.898049309000001
},
"node": null
} |
[
[
4.4439,
-2.7703,
-1.9469
],
[
1.609,
-1.4802,
0.4805
],
[
3.3453,
-7.2686,
4.0992
],
[
7.079,
-4.0883,
5.4327
],
[
4.8601,
0.0921,
0.5197
],
[
3.1297,
-2.7368,
-1.1608
],
[
5.2229,
-5.7061,
4.8038
],
[
... | [
6,
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,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.168,
0,
0
],
[
0,
8.8275,
0
],
[
0,
0,
8.8003
]
] | {
"object": {
"SMILES": "CC[C@@H](C)/C(C)=N\\Nc1nc(C)cc(C)n1",
"gap": 4.884443616475
},
"node": null
} |
[
[
0.6896,
1.2073,
0.7466
],
[
2.8512,
-0.7284,
1.9555
],
[
4.7642,
7.4323,
2.8512
],
[
8.8106,
5.4139,
0.5295
],
[
5.2036,
-0.4275,
0.1585
],
[
2.1359,
1.0634,
0.259
],
[
6.812,
6.4642,
1.6934
],
[
3.... | [
6,
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,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.3685,
0,
0
],
[
0,
9.8682,
0
],
[
0,
0,
4.5527999999999995
]
] | {
"object": {
"SMILES": "CC[C@@H](C)/C(C)=N\\Nc1nc(C)cc(C)n1",
"gap": 4.884443616475
},
"node": null
} |
[
[
3.0302,
1.4182,
-0.5319
],
[
-1.0184,
-1.63,
-0.9318
],
[
4.2447,
-8.536,
1.3796
],
[
4.2467,
-7.9453,
0.1809
],
[
4.5754,
-7.8132,
2.6618
],
[
4.5488,
-6.4817,
-0.0296
],
[
5.2254,
-6.4458,
2.4054
],
[... | [
6,
6,
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,
1,
1,
1,
1,
1,
1
] | [
[
7.8048,
0,
0
],
[
0,
11.803899999999999,
0
],
[
0,
0,
5.0022
]
] | {
"object": {
"SMILES": "Cc1cc(C)nc(N/N=C\\[C@H]2CC=CCC2)n1",
"gap": 4.987846879665
},
"node": null
} |
[
[
1.3476,
-2.7317,
0.987
],
[
6.7464,
6.1375,
-1.728
],
[
5.0841,
3.7846,
-5.9156
],
[
3.1013,
-0.8999,
0.8945
],
[
2.4896,
-2.1475,
-1.2092
],
[
4.4019,
-0.3837,
0.2399
],
[
3.7818,
-1.6509,
-1.8861
],
[... | [
6,
6,
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,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.140499999999999,
0,
0
],
[
0,
10.6765,
0
],
[
0,
0,
8.5045
]
] | {
"object": {
"SMILES": "Cc1cc(C)nc(NN=C2CCC(C)CC2)n1",
"gap": 4.87628020096
},
"node": null
} |
[
[
2.5506,
-0.5815,
-1.5873
],
[
-0.1615,
1.2557,
1.5556
],
[
2.134,
-0.0728,
-0.203
],
[
1.1971,
1.8719,
1.2
],
[
5.4507,
6.3169,
-4.06
],
[
3.2088,
5.7657,
-4.7753
],
[
5.3356,
5.4289,
-3.0036
],
[
3... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.27,
0,
0
],
[
0,
9.8639,
0
],
[
0,
0,
10.0552
]
] | {
"object": {
"SMILES": "CCC(/C=N/Nc1ccc(C(=O)O)cc1)CC",
"gap": 4.52797447232
},
"node": null
} |
[
[
2.4816,
-0.8476,
-1.4123
],
[
2.6511,
-1.2033,
3.1169
],
[
3.3828,
-0.4273,
-0.2371
],
[
1.8683,
-0.8597,
1.8326
],
[
1.1262,
5.2494,
3.553
],
[
2.621,
5.5733,
1.6809
],
[
1.1719,
3.8791,
3.3558
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.5579,
0,
0
],
[
0,
11.1511,
0
],
[
0,
0,
6.5857
]
] | {
"object": {
"SMILES": "CCC(CC)=NNc1ccc(C(=O)O)cc1",
"gap": 4.49532081026
},
"node": null
} |
[
[
3.356,
-0.6964,
0.6746
],
[
0.3157,
0.7471,
-2.2918
],
[
1.3134,
2.9368,
-1.4824
],
[
2.2324,
-0.1272,
-0.1926
],
[
7.5958,
3.1263,
-3.7243
],
[
8.0924,
1.5252,
-1.9835
],
[
6.2397,
2.9361,
-3.5086
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.6582,
0,
0
],
[
0,
5.1836,
0
],
[
0,
0,
5.926200000000001
]
] | {
"object": {
"SMILES": "CC/C(=N/Nc1ccc(C(=O)O)cc1)C(C)C",
"gap": 4.503484225775
},
"node": null
} |
[
[
0.8724,
0.3094,
-1.0477
],
[
2.6505,
2.3919,
0.6673
],
[
5.4767,
0.1738,
0.3205
],
[
2.2694,
0.8482,
-1.3787
],
[
5.2546,
5.6598,
-4.2971
],
[
7.369,
4.6641,
-3.681
],
[
4.5976,
4.7852,
-3.4457
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.3272,
0,
0
],
[
0,
8.7815,
0
],
[
0,
0,
8.1205
]
] | {
"object": {
"SMILES": "CC[C@H](C)/C(C)=N\\Nc1ccc(C(=O)O)cc1",
"gap": 4.498041948765
},
"node": null
} |
[
[
0.8176,
0.0812,
1.0995
],
[
2.7517,
-2.482,
0.6911
],
[
5.4676,
-0.213,
-0.0316
],
[
2.2081,
-0.1598,
1.6997
],
[
5.2339,
-2.7192,
6.6858
],
[
7.3362,
-2.042,
5.7046
],
[
4.5858,
-2.419,
5.4977
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.3535,
0,
0
],
[
0,
4.2756,
0
],
[
0,
0,
10.740699999999999
]
] | {
"object": {
"SMILES": "CC[C@H](C)/C(C)=N\\Nc1ccc(C(=O)O)cc1",
"gap": 4.500763087269999
},
"node": null
} |
[
[
0.8211,
1.5022,
-0.5387
],
[
1.5421,
0.154,
-0.4046
],
[
-0.4386,
1.5463,
0.3367
],
[
0.6108,
-1.0351,
-0.7344
],
[
-1.3888,
0.3794,
0.0011
],
[
-1.2697,
-6.4371,
2.2947
],
[
-3.0466,
-4.9597,
3.0026
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8655,
0,
0
],
[
0,
10.994,
0
],
[
0,
0,
6.6753
]
] | {
"object": {
"SMILES": "O=C(O)c1ccc(NN=C2CCCCC2)cc1",
"gap": 4.48443625624
},
"node": null
} |
[
[
0.9033,
-0.1686,
-1.5893
],
[
2.9358,
1.2312,
-2.1549
],
[
5.5676,
-0.045,
-0.0547
],
[
4.7437,
-5.8501,
-4.209
],
[
6.9648,
-5.0206,
-3.7395
],
[
4.2011,
-4.797,
-3.4887
],
[
6.4361,
-3.963,
-3.0171
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.673900000000001,
0,
0
],
[
0,
10.5191,
0
],
[
0,
0,
7.134600000000001
]
] | {
"object": {
"SMILES": "C/C(CC(C)C)=N/Nc1ccc(C(=O)O)cc1",
"gap": 4.4980419487650005
},
"node": null
} |
[
[
1.7529,
-1.2714,
0.6682
],
[
3.7435,
4.2409,
1.5954
],
[
2.4531,
-0.101,
-0.0296
],
[
3.1413,
0.856,
0.9518
],
[
3.8522,
2.0347,
0.2494
],
[
9.6837,
0.2269,
2.1245
],
[
9.5093,
2.2712,
3.4018
],
[
8... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.980400000000001,
0,
0
],
[
0,
6.811100000000001,
0
],
[
0,
0,
5.386
]
] | {
"object": {
"SMILES": "CCCC/C(C)=N\\Nc1ccc(C(=O)O)cc1",
"gap": 4.50076308727
},
"node": null
} |
[
[
4.626,
-2.9874,
-1.261
],
[
5.2605,
-3.8596,
2.0546
],
[
5.8537,
-3.0473,
-0.329
],
[
5.8565,
3.2138,
0.9271
],
[
5.2368,
2.4038,
3.1184
],
[
5.8796,
1.914,
0.4501
],
[
5.257,
1.0965,
2.6541
],
[
5.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.7874000000000003,
0,
0
],
[
0,
10.4959,
0
],
[
0,
0,
6.491099999999999
]
] | {
"object": {
"SMILES": "CC/C(C)=N\\Nc1ccc(C(=O)O)cc1",
"gap": 4.511647641290001
},
"node": null
} |
[
[
4.4239,
0.2783,
-2.7739
],
[
5.4705,
0.1749,
0.7092
],
[
3.2058,
0.8185,
-2.0181
],
[
3.1965,
0.4692,
-0.5092
],
[
4.4615,
6.302,
2.0052
],
[
2.2773,
6.5986,
1.0138
],
[
4.4999,
4.9895,
1.5571
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.795299999999999,
0,
0
],
[
0,
10.6706,
0
],
[
0,
0,
6.975899999999999
]
] | {
"object": {
"SMILES": "CCC/C(C)=N\\Nc1ccc(C(=O)O)cc1",
"gap": 4.50620536428
},
"node": null
} |
[
[
0.159,
-4.9535,
-3.1667
],
[
2.0274,
-3.8831,
-2.0454
],
[
-0.7217,
-4.3957,
-2.2359
],
[
1.149,
-3.321,
-1.124
],
[
-5.1871,
-3.344,
-1.2811
],
[
-2.3933,
-2.7946,
-0.5103
],
[
1.5171,
-4.6899,
-3.0583
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.3376,
0,
0
],
[
0,
3.6727999999999996,
0
],
[
0,
0,
4.8288
]
] | {
"object": {
"SMILES": "N=C(O)C/N=C(/O)COc1ccc(F)cc1",
"gap": 5.73615996854
},
"node": null
} |
[
[
0.3934,
0.0625,
-1.4102
],
[
3.1892,
0.8143,
-3.9202
],
[
3.7006,
2.0063,
-3.4151
],
[
2.1187,
0.1929,
-3.2718
],
[
3.1468,
2.5753,
-2.2648
],
[
3.709,
5.7087,
1.2125
],
[
2.1849,
3.3527,
0.3306
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3671,
0,
0
],
[
0,
8.9487,
0
],
[
0,
0,
7.1541
]
] | {
"object": {
"SMILES": "Cc1ccccc1OC/C(O)=N\\CC(=N)O",
"gap": 6.081744558675
},
"node": null
} |
[
[
4.6442,
-1.1314,
-4.5431
],
[
5.0476,
1.0576,
-1.4371
],
[
4.8864,
0.6639,
-2.7684
],
[
5.1075,
0.1093,
-0.4209
],
[
4.8598,
-1.6475,
-2.0807
],
[
3.5716,
-6.0902,
-0.4059
],
[
4.4142,
-3.3758,
0.2126
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1302,
0,
0
],
[
0,
10.367,
0
],
[
0,
0,
6.4348
]
] | {
"object": {
"SMILES": "Cc1cccc(OC/C(O)=N\\CC(=N)O)c1",
"gap": 5.951129910435
},
"node": null
} |
[
[
0.1742,
1.0882,
-3.3021
],
[
1.3322,
1.8676,
-3.3054
],
[
0.0109,
0.0838,
-2.3469
],
[
2.3355,
1.6377,
-2.3637
],
[
5.3593,
-3.0737,
0.5514
],
[
3.6792,
-0.8531,
-0.2339
],
[
1.0083,
-0.1228,
-1.4043
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.4697,
0,
0
],
[
0,
8.2493,
0
],
[
0,
0,
5.4722
]
] | {
"object": {
"SMILES": "N=C(O)C/N=C(/O)COc1ccccc1F",
"gap": 5.662689228905
},
"node": null
} |
[
[
-3.2618,
0.0435,
0.5127
],
[
-2.688,
1.3435,
-0.1065
],
[
-2.1954,
-1.0449,
0.2266
],
[
-0.1527,
2.0368,
-0.1749
],
[
1.1667,
1.5907,
-0.1085
],
[
5.0279,
-2.8197,
-1.3557
],
[
4.8135,
-3.4255,
0.0183
],
... | [
6,
6,
6,
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,
1,
1
] | [
[
10.293,
0,
0
],
[
0,
7.1837,
0
],
[
0,
0,
3.7329
]
] | {
"object": {
"SMILES": "O=C(NC1CC1)c1ccc2c(c1)CCC2",
"gap": 5.46404611804
},
"node": null
} |
[
[
3.5294,
-1.2657,
-1.0352
],
[
-4.02,
2.7344,
-1.3986
],
[
-4.5537,
1.4326,
-1.4716
],
[
-2.6552,
2.943,
-1.5246
],
[
-3.7258,
0.3399,
-1.6728
],
[
1.7504,
0.7937,
-2.3197
],
[
-1.8092,
1.8429,
-1.7312
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.1922,
0,
0
],
[
0,
5.9172,
0
],
[
0,
0,
2.7599
]
] | {
"object": {
"SMILES": "C/N=C(/O)Cn1nnc2ccccc2c1=O",
"gap": 4.1089191425500005
},
"node": null
} |
[
[
-3.2624,
-0.1832,
-0.2035
],
[
-2.6381,
1.2187,
0.0163
],
[
-2.2564,
-1.1769,
0.4319
],
[
-0.08,
1.8085,
-0.0219
],
[
1.22,
1.3187,
0.095
],
[
0.3556,
-0.9335,
0.4473
],
[
5.1385,
-0.0965,
0.5798
],
[
... | [
6,
6,
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
] | [
[
11.3579,
0,
0
],
[
0,
5.052,
0
],
[
0,
0,
2.7657
]
] | {
"object": {
"SMILES": "N=C(O)COC(=O)c1ccc2c(c1)CCC2",
"gap": 5.20825909857
},
"node": null
} |
[
[
1.5889,
-3.0953,
-1.3228
],
[
7.8314,
2.8438,
2.2855
],
[
8.1146,
1.3199,
2.3068
],
[
7.039,
3.0881,
0.9757
],
[
6.5234,
-0.5706,
1.415
],
[
5.4524,
-0.8788,
0.5755
],
[
5.2989,
1.4513,
-0.1099
],
[
... | [
6,
6,
6,
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,
1,
1
] | [
[
8.305,
0,
0
],
[
0,
7.808199999999999,
0
],
[
0,
0,
8.3835
]
] | {
"object": {
"SMILES": "C[C@@H](OC(=O)c1ccc2c(c1)CCC2)C(=N)O",
"gap": 5.46948839505
},
"node": null
} |
[
[
1.5408,
1.161,
-0.5412
],
[
9.9789,
-0.3531,
2.2912
],
[
9.4376,
-1.4834,
1.3788
],
[
9.0394,
0.8539,
2.0393
],
[
6.9187,
-1.9379,
0.791
],
[
5.632,
-1.4027,
0.7289
],
[
6.4658,
0.7356,
1.5447
],
[
... | [
6,
6,
6,
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,
1,
1
] | [
[
10.9765,
0,
0
],
[
0,
5.0997,
0
],
[
0,
0,
4.7873
]
] | {
"object": {
"SMILES": "C[C@@H](OC(=O)c1ccc2c(c1)CCC2)C(=N)O",
"gap": 5.347037162325
},
"node": null
} |
[
[
0.6843,
-0.2403,
-3.8191
],
[
0.4091,
-0.5307,
-2.4806
],
[
1.7684,
0.5754,
-4.1259
],
[
1.1953,
-0.003,
-1.4544
],
[
4.49,
0.2573,
2.9938
],
[
3.775,
1.8823,
-3.5299
],
[
3.3203,
0.8113,
0.4216
],
[
... | [
6,
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,
1,
1
] | [
[
7.0853,
0,
0
],
[
0,
3.4627999999999997,
0
],
[
0,
0,
10.4902
]
] | {
"object": {
"SMILES": "N=C(O)C/N=C(/O)COc1ccccc1C=O",
"gap": 3.986467909825
},
"node": null
} |
[
[
-3.1905,
-0.8466,
-6.1755
],
[
3.3464,
-6.3506,
-1.4779
],
[
2.8946,
-7.1483,
-2.5334
],
[
2.8631,
-5.0589,
-1.2943
],
[
1.4371,
-5.3216,
-3.2457
],
[
-1.3831,
-0.8363,
-3.9506
],
[
0.5105,
-2.6745,
-2.7811... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.0028,
0,
0
],
[
0,
9.6082,
0
],
[
0,
0,
6.498
]
] | {
"object": {
"SMILES": "C/N=C(/O)C/N=C(/O)COc1cccc(F)c1",
"gap": 5.4966997801
},
"node": null
} |
[
[
1.4727,
2.3763,
-3.133
],
[
1.2278,
1.2764,
-3.9587
],
[
2.2467,
2.2518,
-1.9824
],
[
2.5732,
-0.1101,
-2.4634
],
[
4.6487,
-3.0514,
0.5654
],
[
3.8237,
-0.2693,
0.1236
],
[
1.7866,
0.0575,
-3.601
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9547,
0,
0
],
[
0,
8.8652,
0
],
[
0,
0,
6.4863
]
] | {
"object": {
"SMILES": "N=C(O)C/N=C(/O)COc1cccc(F)c1",
"gap": 5.896707140335
},
"node": null
} |
[
[
8.9244,
0.9886,
2.3906
],
[
7.8995,
1.577,
2.6427
],
[
6.0566,
-2.18,
-2.7002
],
[
7.0076,
-2.8038,
-1.8878
],
[
5.4864,
-0.9651,
-2.3322
],
[
6.6446,
2.2859,
2.9366
],
[
6.8118,
-0.9592,
-0.2926
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0275,
0,
0
],
[
0,
6.967700000000001,
0
],
[
0,
0,
7.6225000000000005
]
] | {
"object": {
"SMILES": "C#CC/N=C(/O)COc1cccc(F)c1",
"gap": 6.065417727645
},
"node": null
} |
[
[
2.638,
1.6401,
-4.4109
],
[
1.9741,
0.6437,
-3.6877
],
[
3.7462,
2.2768,
-3.8548
],
[
2.4165,
0.2852,
-2.4171
],
[
4.19,
1.9178,
-2.5791
],
[
3.5316,
0.92,
-1.8491
],
[
3.998,
0.5835,
-0.4445
],
[
2... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.955,
0,
0
],
[
0,
7.1789000000000005,
0
],
[
0,
0,
7.6129
]
] | {
"object": {
"SMILES": "N/N=C1/N=C(O)[C@H](c2ccccc2)S1",
"gap": 4.62049318149
},
"node": null
} |
[
[
1.1212,
0.2372,
-0.5587
],
[
2.5713,
0.0408,
-0.0864
],
[
2.929,
0.9171,
1.1098
],
[
3.3074,
-0.9799,
2.1889
],
[
3.5846,
-3.0624,
3.0613
],
[
3.2774,
0.4069,
2.2255
],
[
3.5652,
-1.685,
3.2171
],
[
... | [
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1656,
0,
0
],
[
0,
5.9643999999999995,
0
],
[
0,
0,
5.3692
]
] | {
"object": {
"SMILES": "C[C@@H]1S/C(=N\\N)N=C1O",
"gap": 4.949750940595001
},
"node": null
} |
[
[
-2.2843,
-0.0739,
-0.0541
],
[
-1.1951,
-1.168,
-0.3175
],
[
-1.5591,
1.2713,
0.3214
],
[
0.0914,
-0.4265,
-0.0908
],
[
-0.119,
0.8691,
0.2532
],
[
2.198,
0.119,
0.0805
],
[
4.4024,
1.1383,
-0.0134
],
[... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4211,
0,
0
],
[
0,
4.0988,
0
],
[
0,
0,
2.654
]
] | {
"object": {
"SMILES": "NNc1nc2c(s1)CCC2",
"gap": 5.41506562495
},
"node": null
} |
[
[
4.9569,
-1.6214,
1.2174
],
[
0.7002,
3.5092,
-4.1662
],
[
3.7396,
1.5949,
-3.3986
],
[
3.7598,
3.5293,
-1.9651
],
[
4.1582,
0.8006,
-2.3345
],
[
4.1872,
2.7397,
-0.9
],
[
3.1066,
3.8347,
-4.3986
],
[
... | [
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,
1,
1
] | [
[
6.069999999999999,
0,
0
],
[
0,
7.6339999999999995,
0
],
[
0,
0,
10.2781
]
] | {
"object": {
"SMILES": "CNC(=O)c1ccc(CN(C)CC(=N)O)cc1",
"gap": 5.559285965715
},
"node": null
} |
[
[
0.4096,
0.3611,
-1.101
],
[
0.206,
-1.0842,
-1.4734
],
[
-4.2066,
-1.2787,
-1.7595
],
[
-1.9859,
-3.0286,
0.721
],
[
-4.0244,
0.1029,
-1.1305
],
[
-2.6422,
-4.1915,
0.4417
],
[
-2.4538,
1.8143,
-0.4977
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6671,
0,
0
],
[
0,
9.4484,
0
],
[
0,
0,
4.3149
]
] | {
"object": {
"SMILES": "N=C(O)CN1CCc2sccc2[C@H]1C1CC1",
"gap": 5.915755109870001
},
"node": null
} |
[
[
0.5174,
0.2836,
0.3155
],
[
3.4576,
-1.5886,
2.2889
],
[
3.0624,
2.0326,
1.3056
],
[
2.3057,
-2.1315,
1.4284
],
[
3.8484,
2.368,
2.3693
],
[
1.7191,
-2.2462,
-0.9716
],
[
2.0149,
-0.0549,
0.1234
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.5072,
0,
0
],
[
0,
6.6695,
0
],
[
0,
0,
6.7328
]
] | {
"object": {
"SMILES": "C[C@H]1c2ccsc2CCN1C[C]([NH])O",
"gap": 5.858611201265001
},
"node": null
} |
[
[
3.0246,
1.3612,
-1.1018
],
[
3.5752,
-1.5474,
1.8533
],
[
2.8507,
2.1451,
1.9107
],
[
2.514,
-1.8712,
0.7996
],
[
3.4048,
2.2011,
3.1562
],
[
1.8096,
-1.4482,
-1.457
],
[
2.3604,
0.47,
-0.036
],
[
2... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7616,
0,
0
],
[
0,
6.277200000000001,
0
],
[
0,
0,
6.933
]
] | {
"object": {
"SMILES": "C[C@@H]1c2ccsc2CCN1C[C]([NH])O",
"gap": 5.88310144781
},
"node": null
} |
[
[
-0.9931,
-0.0842,
-0.0531
],
[
4.8009,
0.4911,
-0.9172
],
[
0.3166,
-0.6014,
-0.2896
],
[
4.7823,
1.677,
0.0576
],
[
3.5282,
-0.3647,
-0.8566
],
[
-0.9913,
0.3509,
1.2398
],
[
5.0097,
4.628,
0.0124
],
[... | [
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
] | [
[
9.273200000000001,
0,
0
],
[
0,
7.4649,
0
],
[
0,
0,
4.4963999999999995
]
] | {
"object": {
"SMILES": "O=C(NCCC/N=C(O)\\C=N/O)c1ccco1",
"gap": 4.715733029165
},
"node": null
} |
[
[
0.6649,
-1.14,
1.6512
],
[
0.0994,
-1.9516,
0.6727
],
[
0.699,
0.2386,
1.4303
],
[
0.7185,
-5.125,
-1.4033
],
[
0.7831,
-3.6861,
-1.96
],
[
-0.3188,
0.0293,
-0.6061
],
[
1.9161,
-5.3497,
1.289
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7911,
0,
0
],
[
0,
7.037,
0
],
[
0,
0,
6.3294999999999995
]
] | {
"object": {
"SMILES": "O/N=C/C(O)=N\\CC/N=C(/O)c1cccnc1",
"gap": 5.151115189965
},
"node": null
} |
[
[
1.7433,
0.0423,
0.7483
],
[
-0.3173,
-0.4951,
-0.3524
],
[
1.418,
-0.9313,
1.6954
],
[
-0.5347,
-1.4514,
0.6369
],
[
4.7358,
1.5037,
-1.4311
],
[
3.4782,
0.7547,
-1.8842
],
[
6.6744,
3.3402,
0.0312
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.9658,
0,
0
],
[
0,
6.4549,
0
],
[
0,
0,
5.4414
]
] | {
"object": {
"SMILES": "O=C(NCC/N=C(O)\\C=N\\O)c1ccncc1",
"gap": 4.672194813085
},
"node": null
} |
[
[
10.3939,
5.8342,
2.7204
],
[
8.0799,
-1.4335,
-0.0616
],
[
7.0825,
-0.2667,
-0.0026
],
[
9.7693,
-2.6064,
1.3079
],
[
10.7516,
-2.3223,
2.4482
],
[
9.1046,
3.5482,
2.6195
],
[
9.736,
4.6441,
2.1134
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1047,
0,
0
],
[
0,
10.2893,
0
],
[
0,
0,
4.7579
]
] | {
"object": {
"SMILES": "Cc1cc(C(=O)NCCNCCO)no1",
"gap": 4.748386691225
},
"node": null
} |
[
[
2.2554,
2.5232,
1.9473
],
[
0.6879,
-0.7548,
1.2581
],
[
5.6783,
-7.1696,
4.7245
],
[
2.5642,
1.1753,
2.6229
],
[
2.0367,
-0.2976,
0.7022
],
[
5.4096,
-0.1145,
2.3147
],
[
4.3671,
0.231,
1.2437
],
[
... | [
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,
1,
1,
1,
1
] | [
[
7.4519,
0,
0
],
[
0,
11.1216,
0
],
[
0,
0,
5.7439
]
] | {
"object": {
"SMILES": "CCN(CC)CCNC(=O)c1cc(C)on1",
"gap": 4.94702980209
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.