position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
1.5069,
-0.0022,
0.9711
],
[
2.4727,
0.0601,
0.045
],
[
3.9892,
-0.7867,
-1.7434
],
[
2.7517,
-2.4017,
-0.4995
],
[
3.0563,
-1.0481,
-0.7224
],
[
4.5363,
-1.8282,
-2.4763
],
[
4.1165,
-3.1419,
-2.1671
],
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4025,
0,
0
],
[
0,
5.2134,
0
],
[
0,
0,
5.6533
]
] | {
"object": {
"SMILES": "C=Cc1cnc(O)c(N)c1",
"gap": 4.982404602655
},
"node": null
} |
[
[
1.5993,
0.8572,
-0.133
],
[
2.3112,
-0.2778,
-0.221
],
[
4.2518,
-1.2535,
2.9037
],
[
3.689,
-3.1596,
1.7777
],
[
2.9535,
-1.0299,
0.8683
],
[
3.5953,
-0.4251,
1.9745
],
[
3.0078,
-2.4414,
0.785
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.5713,
0,
0
],
[
0,
5.75,
0
],
[
0,
0,
4.9675
]
] | {
"object": {
"SMILES": "C=Cc1c(N)cncc1N",
"gap": 4.5170899183
},
"node": null
} |
[
[
1.3244,
-0.0094,
-0.7748
],
[
2.5205,
0.0728,
-0.1828
],
[
4.4222,
1.2878,
0.8364
],
[
4.3712,
3.6891,
0.9501
],
[
5.0425,
2.4944,
1.2157
],
[
3.1739,
1.3327,
0.2167
],
[
3.1149,
3.6271,
0.32
],
[
6... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0755,
0,
0
],
[
0,
6.5987,
0
],
[
0,
0,
2.9251
]
] | {
"object": {
"SMILES": "C=Cc1cc(N)cc(N)n1",
"gap": 4.846347677405001
},
"node": null
} |
[
[
1.6011,
0.9924,
-0.0253
],
[
2.1306,
-0.2387,
-0.0933
],
[
3.6901,
-2.6845,
-2.5037
],
[
4.1565,
-1.85,
-3.4727
],
[
2.9831,
-2.2002,
-1.3557
],
[
2.7966,
-0.8364,
-1.2446
],
[
3.9483,
-0.4114,
-3.4025
],... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6693000000000002,
0,
0
],
[
0,
5.7058,
0
],
[
0,
0,
5.900799999999999
]
] | {
"object": {
"SMILES": "C=C[C]1NC([NH])=CC=C1N",
"gap": 3.2871353140399995
},
"node": null
} |
[
[
2.5486,
-0.6942,
-1.0009
],
[
2.111,
0.3067,
-0.2234
],
[
3.2355,
3.652,
1.1938
],
[
4.1888,
1.0802,
0.8876
],
[
2.9398,
1.3486,
0.3951
],
[
2.4546,
2.7096,
0.5713
],
[
4.5519,
3.3573,
1.7125
],
[
1... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9806,
0,
0
],
[
0,
6.5124,
0
],
[
0,
0,
3.7992
]
] | {
"object": {
"SMILES": "C=CC1=C(N)C=C([NH])N[CH]1",
"gap": 4.220485821255
},
"node": null
} |
[
[
2.205,
0.2534,
1.3864
],
[
2.495,
0.0427,
0.0917
],
[
4.4261,
-2.2062,
-2.282
],
[
4.0527,
-3.4357,
-1.8385
],
[
3.0317,
-1.1727,
-0.5307
],
[
3.9145,
-1.0504,
-1.6002
],
[
2.6105,
-2.5042,
-0.0814
],
[... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.7824999999999998,
0,
0
],
[
0,
5.6817,
0
],
[
0,
0,
5.2713
]
] | {
"object": {
"SMILES": "C=CC1=C([NH])N[CH]C=C1N",
"gap": 3.96741994029
},
"node": null
} |
[
[
2.5041,
-0.6312,
1.0239
],
[
2.5506,
0.2815,
0.0404
],
[
3.4542,
-1.1523,
-1.8484
],
[
3.9623,
-1.3241,
-3.099
],
[
3.1534,
0.1328,
-1.2816
],
[
4.2512,
-0.1869,
-3.9497
],
[
3.4396,
1.23,
-2.0867
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.9403999999999995,
0,
0
],
[
0,
5.5006,
0
],
[
0,
0,
7.439900000000001
]
] | {
"object": {
"SMILES": "C=Cc1ccc(=N)[nH]c1N",
"gap": 4.26674517584
},
"node": null
} |
[
[
3.0069,
-1.1417,
0.6054
],
[
2.5506,
0.0715,
0.2548
],
[
2.7841,
2.3049,
-0.6951
],
[
4.0342,
2.8219,
-2.6509
],
[
3.0245,
0.9567,
-0.8133
],
[
3.2694,
3.2826,
-1.6174
],
[
3.7621,
0.4558,
-1.9907
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.0511,
0,
0
],
[
0,
6.914300000000001,
0
],
[
0,
0,
5.0405
]
] | {
"object": {
"SMILES": "C=CC1=C([NH])N[CH]C(N)=C1",
"gap": 3.4531247628450004
},
"node": null
} |
[
[
2.7819,
-1.1712,
0.3408
],
[
2.2369,
0.05,
0.3457
],
[
4.4424,
3.6222,
-0.1879
],
[
5.0114,
2.3453,
-0.1969
],
[
2.3218,
2.5311,
0.1881
],
[
3.0706,
3.6852,
0.0105
],
[
2.9949,
1.2994,
0.1611
],
[
2... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
1,
1,
1,
1,
1,
1
] | [
[
4.9197,
0,
0
],
[
0,
6.9401,
0
],
[
0,
0,
0.8421000000000001
]
] | {
"object": {
"SMILES": "C=Cc1cc(F)ccn1",
"gap": 5.259960730165
},
"node": null
} |
[
[
1.3736,
-0.2418,
0.8725
],
[
2.3823,
0.0967,
0.0573
],
[
4.7799,
-0.9231,
-2.6684
],
[
4.1115,
-0.1666,
-1.7071
],
[
4.3863,
-2.2447,
-2.8523
],
[
3.0709,
-0.7219,
-0.9471
],
[
2.7905,
-2.0709,
-1.2495
],... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
1,
1,
1,
1,
1,
1
] | [
[
4.6593,
0,
0
],
[
0,
3.9955000000000003,
0
],
[
0,
0,
5.1551
]
] | {
"object": {
"SMILES": "C=Cc1cccnc1F",
"gap": 5.137509497440001
},
"node": null
} |
[
[
0.9878,
0.0826,
-0.3662
],
[
2.1304,
0.0663,
0.3342
],
[
3.2702,
-3.4543,
1.2639
],
[
4.4307,
-3.0954,
1.949
],
[
4.0606,
-0.8776,
1.5763
],
[
2.8659,
-1.0885,
0.8588
],
[
2.5008,
-2.4353,
0.7247
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
1,
1,
1,
1,
1,
1
] | [
[
4.616899999999999,
0,
0
],
[
0,
5.5165,
0
],
[
0,
0,
3.0754
]
] | {
"object": {
"SMILES": "C=Cc1cnccc1F",
"gap": 5.265403007174999
},
"node": null
} |
[
[
2.1634,
0.5342,
-1.0897
],
[
2.705,
0.2377,
0.0984
],
[
2.8051,
-2.2785,
-0.0196
],
[
3.3597,
-3.4796,
0.411
],
[
4.8191,
-2.3926,
1.7881
],
[
3.2841,
-1.0602,
0.4813
],
[
4.3426,
-1.1235,
1.4166
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.0064,
0,
0
],
[
0,
5.9382,
0
],
[
0,
0,
4.4254
]
] | {
"object": {
"SMILES": "C=Cc1ccncc1N",
"gap": 4.666752536074999
},
"node": null
} |
[
[
0.8628,
-0.1071,
0.0223
],
[
2.0713,
-0.0686,
0.0186
],
[
4.1997,
1.1868,
0.0158
],
[
4.2531,
-1.2172,
0.0101
],
[
6.2385,
-0.0855,
0.0084
],
[
3.4971,
-0.029,
0.0148
],
[
5.5893,
1.1546,
0.0125
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
7,
1,
1,
1,
1
] | [
[
7.5283999999999995,
0,
0
],
[
0,
5.7004,
0
],
[
0,
0,
2.17
]
] | {
"object": {
"SMILES": "C#Cc1cncc(C(F)(F)F)c1",
"gap": 5.406902209435
},
"node": null
} |
[
[
0.9272,
-0.0673,
-0.0498
],
[
2.1383,
-0.0628,
-0.0628
],
[
4.3901,
3.6398,
-0.0765
],
[
5.7909,
3.6073,
-0.0902
],
[
3.6649,
2.4578,
-0.0712
],
[
6.4482,
2.3853,
-0.096
],
[
4.2638,
-1.2143,
-0.0879
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.4121,
0,
0
],
[
0,
6.7736,
0
],
[
0,
0,
0.0692
]
] | {
"object": {
"SMILES": "C#CC1=c2ccccc2=C([NH])N[CH]1",
"gap": 4.302119976405001
},
"node": null
} |
[
[
1.0935,
-0.0306,
-0.0517
],
[
2.3004,
-0.0203,
0.0176
],
[
4.362,
1.2595,
0.4138
],
[
5.7405,
1.2674,
0.4951
],
[
3.7305,
0.0335,
0.1088
],
[
6.4552,
0.0862,
0.2784
],
[
5.7418,
-1.1143,
-0.0251
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1
] | [
[
8.5161,
0,
0
],
[
0,
5.255599999999999,
0
],
[
0,
0,
1.1867
]
] | {
"object": {
"SMILES": "C#Cc1ccc([N+](=O)[O-])c(N)n1",
"gap": 3.823199599525
},
"node": null
} |
[
[
1.0397,
-0.1291,
0.2146
],
[
2.2474,
-0.0794,
0.1475
],
[
4.3843,
1.0973,
-0.0039
],
[
6.4582,
-0.1073,
-0.0594
],
[
3.6679,
-0.0671,
0.0686
],
[
5.8152,
1.1057,
-0.0999
],
[
4.3568,
-1.3747,
0.0765
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
8.0277,
0,
0
],
[
0,
6.0112000000000005,
0
],
[
0,
0,
1.3467
]
] | {
"object": {
"SMILES": "C#CC1=C([NH])N[CH]C(C(=O)O)=C1",
"gap": 3.92388172421
},
"node": null
} |
[
[
0.9436,
0.0021,
0.4149
],
[
2.1505,
0.0284,
0.288
],
[
4.2499,
-1.2661,
0.0533
],
[
5.5942,
-1.3432,
-0.0967
],
[
3.5633,
0.006,
0.1316
],
[
6.4296,
-0.1494,
-0.1891
],
[
4.3448,
1.1465,
0.0483
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
8.2462,
0,
0
],
[
0,
5.7859,
0
],
[
0,
0,
0.911
]
] | {
"object": {
"SMILES": "C#Cc1ccc(=N)[nH]c1C(=O)O",
"gap": 3.46673045537
},
"node": null
} |
[
[
1.082,
-0.1672,
0.0801
],
[
2.288,
-0.0753,
0.0666
],
[
4.3515,
1.2728,
0.1385
],
[
4.5248,
-1.1123,
-0.0788
],
[
3.7093,
0.0324,
0.0471
],
[
5.7463,
1.3349,
0.1241
],
[
6.4659,
0.1215,
0.0328
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
8.5963,
0,
0
],
[
0,
5.4542,
0
],
[
0,
0,
1.5625
]
] | {
"object": {
"SMILES": "C#Cc1cnc(C(=O)O)c(N)c1",
"gap": 4.767434660759999
},
"node": null
} |
[
[
0.9033,
-0.0673,
-0.3834
],
[
2.1068,
0.0109,
-0.2472
],
[
5.6274,
1.2577,
0.2774
],
[
4.2384,
-1.0888,
-0.1307
],
[
3.5192,
0.0838,
-0.0824
],
[
4.2736,
1.3153,
0.135
],
[
6.3889,
0.021,
0.2215
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
8.294500000000001,
0,
0
],
[
0,
5.7283,
0
],
[
0,
0,
0.9821
]
] | {
"object": {
"SMILES": "C#CC1=C(C(=O)O)C=C([NH])N[CH]1",
"gap": 3.752449998395
},
"node": null
} |
[
[
0.897,
-0.1084,
-0.0607
],
[
2.1057,
-0.0783,
-0.0587
],
[
4.2378,
1.173,
-0.0535
],
[
4.2858,
-1.2307,
-0.0567
],
[
3.5315,
-0.0454,
-0.0565
],
[
5.6245,
1.1492,
-0.0609
],
[
6.2588,
-0.1006,
-0.0738
],
... | [
6,
6,
6,
6,
6,
6,
6,
17,
9,
7,
1,
1,
1
] | [
[
7.7603,
0,
0
],
[
0,
4.817399999999999,
0
],
[
0,
0,
0.04959999999999999
]
] | {
"object": {
"SMILES": "C#Cc1cnc(F)c(Cl)c1",
"gap": 5.368806270365
},
"node": null
} |
[
[
0.9295,
-0.1705,
-0.0371
],
[
2.1378,
-0.1351,
-0.042
],
[
4.2669,
1.1262,
-0.0295
],
[
6.3182,
-0.1353,
-0.029
],
[
3.5602,
-0.0848,
-0.0384
],
[
5.6594,
1.0932,
-0.0249
],
[
4.3428,
-1.258,
-0.0428
],
... | [
6,
6,
6,
6,
6,
6,
6,
17,
9,
7,
1,
1,
1
] | [
[
7.5398000000000005,
0,
0
],
[
0,
5.0158000000000005,
0
],
[
0,
0,
0.038900000000000004
]
] | {
"object": {
"SMILES": "C#Cc1cc(Cl)cnc1F",
"gap": 5.091250142855001
},
"node": null
} |
[
[
1.0269,
-0.096,
-0.0107
],
[
2.2358,
-0.0725,
-0.0119
],
[
4.3735,
1.1683,
-0.0182
],
[
4.4097,
-1.2357,
-0.019
],
[
3.6613,
-0.0446,
-0.0143
],
[
5.7558,
1.1223,
-0.0315
],
[
6.4029,
-0.1198,
-0.0323
],
... | [
6,
6,
6,
6,
6,
6,
6,
17,
9,
7,
1,
1,
1
] | [
[
8.1901,
0,
0
],
[
0,
4.455299999999999,
0
],
[
0,
0,
0.035199999999999995
]
] | {
"object": {
"SMILES": "C#Cc1cnc(Cl)c(F)c1",
"gap": 5.15383632847
},
"node": null
} |
[
[
1.0016,
0.1013,
0.0614
],
[
2.2099,
0.0675,
0.069
],
[
4.3412,
1.2858,
0.0585
],
[
6.3949,
0.0274,
0.0654
],
[
3.6334,
0.073,
0.069
],
[
5.7265,
1.2462,
0.0561
],
[
4.4116,
-1.1104,
0.0766
],
[
3.60... | [
6,
6,
6,
6,
6,
6,
6,
17,
9,
7,
1,
1,
1
] | [
[
7.546,
0,
0
],
[
0,
5.0593,
0
],
[
0,
0,
0.043800000000000006
]
] | {
"object": {
"SMILES": "C#Cc1cc(F)cnc1Cl",
"gap": 5.08308672734
},
"node": null
} |
[
[
0.9979,
-0.115,
0.0949
],
[
2.2055,
-0.0789,
0.0201
],
[
4.3548,
-1.3413,
-0.1262
],
[
5.7078,
-1.3921,
-0.2146
],
[
3.6219,
-0.0946,
-0.0735
],
[
6.5159,
-0.1831,
-0.2647
],
[
4.3885,
1.0476,
-0.1192
],
... | [
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
1,
1,
1,
1,
1
] | [
[
8.3205,
0,
0
],
[
0,
4.9894,
0
],
[
0,
0,
0.5409999999999999
]
] | {
"object": {
"SMILES": "C#Cc1ccc(=N)[nH]c1Cl",
"gap": 4.13068825059
},
"node": null
} |
[
[
0.8725,
0.1049,
0.0279
],
[
2.0808,
0.0638,
0.0099
],
[
4.213,
1.2716,
-0.0569
],
[
6.2502,
0.0229,
-0.0352
],
[
3.5055,
0.0621,
-0.0076
],
[
5.6132,
1.2752,
-0.0718
],
[
4.2754,
-1.1227,
0.0206
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
1,
1,
1,
1,
1
] | [
[
7.5313,
0,
0
],
[
0,
5.974,
0
],
[
0,
0,
0.34099999999999997
]
] | {
"object": {
"SMILES": "C#Cc1cc(N)cnc1Cl",
"gap": 4.666752536075
},
"node": null
} |
[
[
0.9633,
0.0784,
0.0689
],
[
2.1701,
0.0926,
0.0047
],
[
4.2855,
-1.1439,
-0.1901
],
[
5.5767,
1.2528,
-0.1129
],
[
6.3865,
-2.4649,
-0.3879
],
[
5.6809,
-1.1602,
-0.2684
],
[
3.6005,
0.0754,
-0.0763
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1
] | [
[
7.757099999999999,
0,
0
],
[
0,
5.5478000000000005,
0
],
[
0,
0,
0.5855
]
] | {
"object": {
"SMILES": "C#Cc1cc(C=O)c(F)cn1",
"gap": 4.410965516605
},
"node": null
} |
[
[
1.0728,
-0.0669,
-0.1549
],
[
2.2781,
-0.073,
-0.0694
],
[
4.3775,
1.191,
0.1715
],
[
5.7606,
1.2009,
0.269
],
[
6.4069,
-2.5358,
0.0343
],
[
3.7083,
-0.0462,
0.0323
],
[
6.415,
-0.0245,
0.2231
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1
] | [
[
7.748200000000001,
0,
0
],
[
0,
5.718500000000001,
0
],
[
0,
0,
0.6091
]
] | {
"object": {
"SMILES": "C#Cc1ccc(F)c(C=O)n1",
"gap": 4.699406198135
},
"node": null
} |
[
[
0.9185,
0.0525,
0.1143
],
[
2.1275,
0.0653,
0.0905
],
[
4.287,
1.2755,
0.0736
],
[
4.2933,
-1.1172,
0.0231
],
[
6.4301,
2.5323,
0.0572
],
[
3.5533,
0.0793,
0.0629
],
[
5.6816,
1.2508,
0.0453
],
[
6.... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1
] | [
[
7.7832,
0,
0
],
[
0,
5.4961,
0
],
[
0,
0,
0.1572
]
] | {
"object": {
"SMILES": "C#Cc1cnc(F)c(C=O)c1",
"gap": 4.699406198135
},
"node": null
} |
[
[
1.0157,
-0.0695,
0.2763
],
[
2.2172,
-0.0634,
0.1438
],
[
5.7033,
-1.3334,
-0.1316
],
[
4.321,
-1.3294,
0.006
],
[
5.608,
1.0566,
-0.2546
],
[
6.3833,
-0.1147,
-0.2584
],
[
3.6425,
-0.0978,
0.0015
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1
] | [
[
8.6903,
0,
0
],
[
0,
4.2943,
0
],
[
0,
0,
2.4021
]
] | {
"object": {
"SMILES": "C#Cc1ccc(C(=N)O)cn1",
"gap": 4.933424109565001
},
"node": null
} |
[
[
1.0671,
-0.1159,
0.0493
],
[
2.2735,
-0.0925,
-0.0185
],
[
6.4361,
0.0396,
-0.2423
],
[
5.7092,
-1.1432,
-0.0912
],
[
4.3448,
1.2085,
-0.2262
],
[
5.7384,
1.2524,
-0.306
],
[
3.7046,
-0.0336,
-0.0883
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1
] | [
[
7.5534,
0,
0
],
[
0,
5.7492,
0
],
[
0,
0,
2.5633999999999997
]
] | {
"object": {
"SMILES": "C#Cc1cc(C(=N)O)ccn1",
"gap": 5.178326575014999
},
"node": null
} |
[
[
1.0747,
-0.1674,
0.2608
],
[
2.2748,
-0.1147,
0.1193
],
[
4.3971,
1.1574,
0.0386
],
[
5.7754,
1.1493,
-0.1332
],
[
4.4321,
-1.2252,
-0.3055
],
[
3.6898,
-0.0547,
-0.0467
],
[
6.4114,
-0.0682,
-0.3857
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1
] | [
[
9.3982,
0,
0
],
[
0,
4.2629,
0
],
[
0,
0,
1.3399999999999999
]
] | {
"object": {
"SMILES": "C#Cc1ccc(C(N)=O)nc1",
"gap": 4.955193217605
},
"node": null
} |
[
[
0.9694,
-0.0899,
-0.0496
],
[
2.1781,
-0.0764,
-0.0558
],
[
4.3095,
1.1546,
-0.0652
],
[
3.6992,
-2.5336,
-0.0601
],
[
6.3606,
-0.1241,
-0.0612
],
[
3.6014,
-0.058,
-0.0615
],
[
5.6921,
1.1016,
-0.0687
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
1,
1,
1
] | [
[
7.544499999999999,
0,
0
],
[
0,
5.8019,
0
],
[
0,
0,
0.0385
]
] | {
"object": {
"SMILES": "C#Cc1cc(F)cnc1C#N",
"gap": 5.132067220430001
},
"node": null
} |
[
[
0.9611,
0.0151,
0.0899
],
[
2.1699,
0.0485,
0.0879
],
[
4.2938,
1.3034,
0.0873
],
[
7.782,
-0.0163,
0.0727
],
[
4.3492,
-1.1077,
0.0765
],
[
3.5938,
0.0876,
0.084
],
[
5.6777,
1.2554,
0.0832
],
[
6.... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
1,
1,
1
] | [
[
9.049199999999999,
0,
0
],
[
0,
4.4563,
0
],
[
0,
0,
0.0203
]
] | {
"object": {
"SMILES": "C#Cc1cnc(C#N)c(F)c1",
"gap": 4.77831921478
},
"node": null
} |
[
[
0.8713,
-0.0377,
0.0731
],
[
2.0794,
-0.0498,
0.0736
],
[
5.6581,
1.0615,
0.0765
],
[
5.6344,
-1.2341,
0.0769
],
[
3.5005,
-0.0639,
0.0742
],
[
4.2686,
1.1103,
0.0744
],
[
4.2442,
-1.2539,
0.0753
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
1,
1,
1
] | [
[
6.526400000000001,
0,
0
],
[
0,
4.7218,
0
],
[
0,
0,
0.005499999999999991
]
] | {
"object": {
"SMILES": "C#Cc1c(F)cncc1F",
"gap": 5.431392455980001
},
"node": null
} |
[
[
0.9924,
-0.0122,
-0.0926
],
[
2.2013,
0.0121,
-0.0909
],
[
4.3426,
1.2512,
-0.0935
],
[
4.371,
-1.1559,
-0.0974
],
[
3.6274,
0.0358,
-0.0926
],
[
5.7219,
1.2024,
-0.102
],
[
6.3545,
-0.0461,
-0.1121
],
... | [
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
1,
1,
1
] | [
[
7.7639,
0,
0
],
[
0,
4.4398,
0
],
[
0,
0,
0.0373
]
] | {
"object": {
"SMILES": "C#Cc1cnc(F)c(F)c1",
"gap": 5.363363993355
},
"node": null
} |
[
[
1.0636,
-0.0247,
0.002
],
[
2.2731,
-0.0086,
-0.0172
],
[
4.4099,
1.2266,
-0.0851
],
[
4.4345,
-1.1845,
-0.0111
],
[
3.7005,
0.0108,
-0.0377
],
[
5.8043,
1.2164,
-0.1053
],
[
6.4002,
-0.0605,
-0.0688
],
... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
1,
1,
1,
1,
1
] | [
[
7.7555000000000005,
0,
0
],
[
0,
5.3606,
0
],
[
0,
0,
0.3196
]
] | {
"object": {
"SMILES": "C#Cc1cnc(F)c(N)c1",
"gap": 4.99601029518
},
"node": null
} |
[
[
0.8925,
0.0101,
0.0718
],
[
2.1016,
0.0347,
0.0508
],
[
4.211,
1.2446,
0.0621
],
[
4.2326,
-1.2034,
0.0072
],
[
3.5325,
0.0482,
0.0359
],
[
5.6576,
1.2901,
0.0478
],
[
5.6054,
-1.1788,
-0.0133
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.446000000000001,
0,
0
],
[
0,
6.3431999999999995,
0
],
[
0,
0,
0.5415
]
] | {
"object": {
"SMILES": "C#Cc1cc(N)[nH]c(=N)c1",
"gap": 3.85857440009
},
"node": null
} |
[
[
0.8847,
-0.056,
0.2434
],
[
2.0884,
-0.0797,
0.1135
],
[
6.232,
0.0466,
-0.29
],
[
5.5011,
-1.1437,
-0.2504
],
[
5.5539,
1.2624,
-0.2036
],
[
3.5156,
-0.0289,
-0.0316
],
[
4.1488,
1.2284,
-0.047
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4901,
0,
0
],
[
0,
5.317399999999999,
0
],
[
0,
0,
1.4116
]
] | {
"object": {
"SMILES": "C#Cc1nccc(N)c1N",
"gap": 4.90349158601
},
"node": null
} |
[
[
0.8832,
-0.1492,
0.0439
],
[
2.0895,
-0.0901,
-0.0233
],
[
4.2324,
1.1236,
-0.1707
],
[
5.548,
-1.3218,
-0.1834
],
[
3.5125,
-0.0448,
-0.1038
],
[
5.6755,
1.1377,
-0.2588
],
[
6.3133,
-0.1939,
-0.2458
],
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.3436,
0,
0
],
[
0,
5.357200000000001,
0
],
[
0,
0,
0.7844
]
] | {
"object": {
"SMILES": "C#CC1=CC([NH])=C(N)[CH]N1",
"gap": 3.8912280621500006
},
"node": null
} |
[
[
1.063,
-0.1691,
-0.107
],
[
2.2697,
-0.1432,
-0.0266
],
[
4.354,
1.1503,
0.1429
],
[
5.7445,
1.1679,
0.2707
],
[
3.6982,
-0.0833,
0.0786
],
[
6.4464,
-0.0318,
0.3208
],
[
5.6908,
-1.2311,
0.2053
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2922,
0,
0
],
[
0,
5.3383,
0
],
[
0,
0,
1.3757000000000001
]
] | {
"object": {
"SMILES": "C#Cc1ccc(N)c(N)n1",
"gap": 4.7293387216900005
},
"node": null
} |
[
[
1.0966,
0.0388,
-0.1602
],
[
2.3048,
0.0584,
-0.07
],
[
4.4389,
1.1947,
0.1217
],
[
6.5169,
0.0028,
0.2189
],
[
3.7235,
0.0233,
0.0309
],
[
5.8845,
-1.2019,
0.1428
],
[
4.413,
-1.2741,
0.0248
],
[
6... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.5579,
0,
0
],
[
0,
5.344,
0
],
[
0,
0,
0.5444
]
] | {
"object": {
"SMILES": "C#CC1=C([NH])C(N)=CN[CH]1",
"gap": 4.410965516605001
},
"node": null
} |
[
[
0.9493,
-0.0309,
-0.0133
],
[
2.1572,
-0.0422,
-0.0658
],
[
4.3213,
1.1459,
-0.1542
],
[
5.7071,
1.0722,
-0.2143
],
[
4.2903,
-1.2649,
-0.1694
],
[
3.584,
-0.0553,
-0.1298
],
[
5.6796,
-1.1874,
-0.229
],
... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
1,
1,
1,
1
] | [
[
6.5096,
0,
0
],
[
0,
4.4409,
0
],
[
0,
0,
0.3008
]
] | {
"object": {
"SMILES": "C#Cc1ccnc(F)c1",
"gap": 5.575612796744999
},
"node": null
} |
[
[
1.0188,
0.0181,
0.1057
],
[
2.2229,
0.0386,
0.0075
],
[
6.3893,
0.136,
-0.3341
],
[
5.7073,
1.3484,
-0.2542
],
[
5.6502,
-1.0497,
-0.2962
],
[
4.3266,
1.3012,
-0.1414
],
[
3.6484,
0.0712,
-0.1101
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
1,
1,
1,
1
] | [
[
7.5149,
0,
0
],
[
0,
4.457,
0
],
[
0,
0,
0.6167
]
] | {
"object": {
"SMILES": "C#Cc1ncccc1F",
"gap": 5.2409127606300006
},
"node": null
} |
[
[
1.043,
0.0206,
0.2134
],
[
2.2504,
0.0169,
0.1403
],
[
5.7335,
-1.2889,
-0.0997
],
[
4.3494,
-1.2648,
-0.009
],
[
5.6733,
1.1067,
-0.0749
],
[
6.4387,
-0.0762,
-0.1336
],
[
3.6797,
-0.0295,
0.0459
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1
] | [
[
8.3086,
0,
0
],
[
0,
4.3078,
0
],
[
0,
0,
0.8401000000000001
]
] | {
"object": {
"SMILES": "C#Cc1ccc(N)cn1",
"gap": 4.941587525079999
},
"node": null
} |
[
[
1.0459,
0.052,
0.1931
],
[
2.25,
0.022,
0.0666
],
[
6.3986,
0.1436,
-0.2856
],
[
5.7202,
1.3483,
-0.1656
],
[
5.6679,
-1.0498,
-0.297
],
[
4.3204,
1.3429,
-0.0563
],
[
3.6761,
0.0752,
-0.0677
],
[
3... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1
] | [
[
7.4986999999999995,
0,
0
],
[
0,
5.3317,
0
],
[
0,
0,
0.7843
]
] | {
"object": {
"SMILES": "C#Cc1ncccc1N",
"gap": 4.715733029165
},
"node": null
} |
[
[
0.8665,
0.197,
-0.2347
],
[
2.0579,
0.0157,
-0.1366
],
[
4.1585,
1.1701,
0.009
],
[
5.6199,
-1.1673,
0.1871
],
[
3.4793,
-0.0233,
-0.0162
],
[
4.2559,
-1.2476,
0.0774
],
[
5.6015,
1.2737,
0.127
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1
] | [
[
7.447900000000001,
0,
0
],
[
0,
6.6997,
0
],
[
0,
0,
0.6247
]
] | {
"object": {
"SMILES": "C#CC1=C([N+](=O)[O-])[CH]NC([NH])=C1",
"gap": 3.915718308695
},
"node": null
} |
[
[
1.0081,
-0.1183,
-0.0134
],
[
2.2166,
-0.0823,
-0.0131
],
[
4.4022,
1.0279,
0.2054
],
[
5.6178,
-1.4032,
-0.2557
],
[
3.6403,
-0.0758,
-0.0151
],
[
5.8727,
1.0271,
0.184
],
[
6.421,
-0.3289,
-0.0231
],
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1
] | [
[
8.6465,
0,
0
],
[
0,
5.2829999999999995,
0
],
[
0,
0,
1.1477
]
] | {
"object": {
"SMILES": "C#CC1=CC([NH])=C([N+](=O)[O-])[CH]N1",
"gap": 3.915718308695
},
"node": null
} |
[
[
0.9087,
-0.0796,
0.0819
],
[
2.1176,
-0.0769,
0.0783
],
[
4.2302,
1.2126,
0.0518
],
[
5.605,
1.2276,
0.048
],
[
3.5483,
-0.0297,
0.0726
],
[
6.3466,
0.0167,
0.0662
],
[
5.5467,
-1.161,
0.0863
],
[
7... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1
] | [
[
8.358500000000001,
0,
0
],
[
0,
5.6533,
0
],
[
0,
0,
0.0981
]
] | {
"object": {
"SMILES": "C#Cc1ccc(N)c([N+](=O)[O-])n1",
"gap": 3.801430491485
},
"node": null
} |
[
[
0.9272,
0.2227,
-0.1724
],
[
2.1148,
0.019,
-0.0738
],
[
5.7704,
-0.9262,
0.2681
],
[
6.3256,
0.3103,
0.2233
],
[
3.5333,
0.0028,
0.034
],
[
4.3533,
-1.1072,
0.172
],
[
5.509,
1.5073,
0.0807
],
[
5.... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1
] | [
[
7.5333,
0,
0
],
[
0,
6.2191,
0
],
[
0,
0,
0.6192
]
] | {
"object": {
"SMILES": "C#C[C]1NC([NH])=CC=C1[N+](=O)[O-]",
"gap": 3.50482639444
},
"node": null
} |
[
[
0.9842,
0.0323,
0.0612
],
[
2.1929,
0.0173,
-0.0057
],
[
6.35,
0.1696,
-0.2414
],
[
5.637,
-1.0169,
-0.252
],
[
3.6214,
0.0818,
-0.0874
],
[
5.6541,
1.3792,
-0.1522
],
[
4.2392,
1.3872,
-0.0687
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1
] | [
[
7.7366,
0,
0
],
[
0,
5.6657,
0
],
[
0,
0,
0.4353
]
] | {
"object": {
"SMILES": "C#Cc1nccc([N+](=O)[O-])c1N",
"gap": 3.5347589179950005
},
"node": null
} |
[
[
0.8788,
-0.3844,
0.1181
],
[
2.0537,
-0.1263,
0.0019
],
[
6.2196,
0.0253,
-0.2617
],
[
5.4581,
-1.1192,
-0.3628
],
[
5.5872,
1.2749,
-0.0675
],
[
3.4755,
0.0082,
-0.1173
],
[
4.1612,
1.2521,
-0.023
],
[... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1
] | [
[
7.5058,
0,
0
],
[
0,
5.584099999999999,
0
],
[
0,
0,
1.0284
]
] | {
"object": {
"SMILES": "C#Cc1nccc(N)c1[N+](=O)[O-]",
"gap": 4.15245735863
},
"node": null
} |
[
[
0.9077,
0.0292,
-0.2347
],
[
2.1142,
0.1014,
-0.1549
],
[
4.2729,
1.2884,
-0.3402
],
[
5.6641,
1.2761,
-0.2383
],
[
3.533,
0.1374,
-0.0564
],
[
6.234,
0.0698,
0.146
],
[
4.2557,
-1.0358,
0.3382
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1
] | [
[
8.5011,
0,
0
],
[
0,
5.2078,
0
],
[
0,
0,
1.4141
]
] | {
"object": {
"SMILES": "C#Cc1ccc([N+](=O)[O-])nc1N",
"gap": 3.823199599525001
},
"node": null
} |
[
[
0.8883,
-0.0387,
0.2979
],
[
2.0838,
0.0913,
0.1588
],
[
4.1636,
-1.2256,
-0.0137
],
[
5.5062,
-1.343,
-0.1487
],
[
3.4928,
0.0622,
0.0115
],
[
6.3787,
-0.1792,
-0.2805
],
[
4.3255,
1.1528,
-0.1113
],
[... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1
] | [
[
8.222999999999999,
0,
0
],
[
0,
5.7323,
0
],
[
0,
0,
0.8668
]
] | {
"object": {
"SMILES": "C#Cc1ccc(=N)[nH]c1[N+](=O)[O-]",
"gap": 2.810936075665
},
"node": null
} |
[
[
1.0565,
-0.0122,
-0.0024
],
[
2.2647,
0.0407,
-0.0118
],
[
4.3732,
1.299,
-0.0904
],
[
4.4533,
-1.1024,
0.0683
],
[
3.6898,
0.0919,
-0.0125
],
[
5.7888,
1.3379,
-0.0882
],
[
6.4199,
0.0664,
0.0009
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1
] | [
[
8.5714,
0,
0
],
[
0,
5.4526,
0
],
[
0,
0,
0.3208
]
] | {
"object": {
"SMILES": "C#Cc1cnc([N+](=O)[O-])c(N)c1",
"gap": 3.942929693745
},
"node": null
} |
[
[
1.0433,
-0.0145,
-0.2084
],
[
2.2448,
0.018,
-0.0642
],
[
4.3285,
1.1699,
0.2988
],
[
6.425,
0.0415,
0.3883
],
[
3.6577,
0.0023,
0.1006
],
[
5.8282,
-1.1598,
0.1734
],
[
4.3648,
-1.3185,
0.0659
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1
] | [
[
7.8729,
0,
0
],
[
0,
5.3841,
0
],
[
0,
0,
1.2212
]
] | {
"object": {
"SMILES": "C#CC1=C([NH])C([N+](=O)[O-])=CN[CH]1",
"gap": 3.8640166771
},
"node": null
} |
[
[
0.8974,
0.063,
-0.3042
],
[
2.1059,
0.0505,
-0.2554
],
[
4.2637,
1.2269,
-0.0477
],
[
5.6524,
1.1471,
-0.0032
],
[
4.2487,
-1.1692,
-0.2946
],
[
7.6343,
-2.3941,
0.6918
],
[
3.5341,
0.0364,
-0.1987
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.637500000000001,
0,
0
],
[
0,
6.6075,
0
],
[
0,
0,
3.04
]
] | {
"object": {
"SMILES": "C#Cc1ccnc([C@H](N)CO)c1",
"gap": 5.16472088249
},
"node": null
} |
[
[
10.3556,
0.6799,
2.6845
],
[
9.8044,
-0.3343,
2.3236
],
[
9.5105,
-2.7801,
2.4352
],
[
8.8353,
-3.9088,
1.9822
],
[
8.1304,
-1.4944,
0.9343
],
[
5.5488,
-1.4464,
-0.6172
],
[
9.1513,
-1.5327,
1.8993
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.179900000000001,
0,
0
],
[
0,
6.468699999999999,
0
],
[
0,
0,
5.257300000000001
]
] | {
"object": {
"SMILES": "C#Cc1ccnc([C@@H](N)CO)c1",
"gap": 5.14839405146
},
"node": null
} |
[
[
1.309,
0.1161,
-1.5864
],
[
2.3973,
0.0817,
-1.0571
],
[
4.3215,
-1.2808,
-0.4337
],
[
5.5725,
-1.4072,
0.1605
],
[
5.6077,
0.8011,
0.7221
],
[
2.642,
2.5903,
1.298
],
[
3.6846,
-0.0276,
-0.4383
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.874,
0,
0
],
[
0,
6.6114,
0
],
[
0,
0,
4.3324
]
] | {
"object": {
"SMILES": "C#Cc1ccncc1[C@@H](N)CO",
"gap": 5.069481034815
},
"node": null
} |
[
[
4.517,
5.406,
1.1179
],
[
3.6519,
4.5747,
1.2818
],
[
1.6926,
3.8969,
2.5674
],
[
0.6788,
2.9829,
2.8348
],
[
1.3858,
1.6046,
1.1655
],
[
4.7562,
1.5675,
0.1498
],
[
2.6045,
3.6297,
1.5314
],
[
2.44... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3972999999999995,
0,
0
],
[
0,
6.4186,
0
],
[
0,
0,
5.4543
]
] | {
"object": {
"SMILES": "C#Cc1ccncc1[C@@H](N)CO",
"gap": 4.97968346415
},
"node": null
} |
[
[
1.044,
-0.0312,
-0.4758
],
[
2.25,
-0.0036,
-0.3871
],
[
6.4112,
-0.02,
-0.0981
],
[
5.7428,
1.1603,
0.2135
],
[
5.655,
-1.1255,
-0.4926
],
[
3.2135,
2.4443,
1.9901
],
[
4.3482,
1.2153,
0.1224
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.5119,
0,
0
],
[
0,
6.5505,
0
],
[
0,
0,
3.3277
]
] | {
"object": {
"SMILES": "C#Cc1ncccc1[C@H](N)CO",
"gap": 5.268124145680001
},
"node": null
} |
[
[
1.1085,
0.7888,
-0.9825
],
[
2.258,
0.4782,
-0.7732
],
[
6.2367,
-0.5164,
-0.0643
],
[
5.2489,
-1.4611,
-0.3352
],
[
4.5568,
1.1698,
-0.2556
],
[
6.461,
3.2655,
0.6882
],
[
5.8902,
0.8397,
-0.012
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.5728,
0,
0
],
[
0,
6.5821000000000005,
0
],
[
0,
0,
3.2157999999999998
]
] | {
"object": {
"SMILES": "C#Cc1cc([C@@H](N)CO)ccn1",
"gap": 5.341594885315001
},
"node": null
} |
[
[
9.3363,
6.6811,
2.4494
],
[
8.3373,
6.0282,
2.2564
],
[
4.9409,
3.7258,
1.5546
],
[
5.0112,
4.7111,
2.5411
],
[
7.1955,
4.2638,
0.9864
],
[
6.1087,
0.9747,
0.3775
],
[
6.0646,
3.4805,
0.7515
],
[
7.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.193600000000001,
0,
0
],
[
0,
7.0449,
0
],
[
0,
0,
5.2623
]
] | {
"object": {
"SMILES": "C#Cc1cc([C@@H](N)CO)ccn1",
"gap": 5.390575378405
},
"node": null
} |
[
[
0.8424,
0.5277,
-0.0373
],
[
2.0409,
0.3829,
-0.1053
],
[
5.3626,
-1.3007,
-0.1769
],
[
3.985,
-1.1258,
-0.0959
],
[
5.5574,
1.0621,
-0.4275
],
[
8.3998,
0.5784,
0.643
],
[
6.1926,
-0.1879,
-0.3377
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.324399999999999,
0,
0
],
[
0,
4.2592,
0
],
[
0,
0,
3.0494
]
] | {
"object": {
"SMILES": "C#Cc1ccc([C@H](N)CO)cn1",
"gap": 5.336152608305
},
"node": null
} |
[
[
1.4864,
-0.0269,
-1.9899
],
[
2.4284,
-0.0318,
-1.2304
],
[
5.524,
1.0795,
0.5116
],
[
4.435,
1.0772,
-0.3515
],
[
5.6953,
-0.0161,
1.3577
],
[
3.5538,
-3.4127,
-0.2546
],
[
3.547,
-0.0116,
-0.3419
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8887,
0,
0
],
[
0,
6.9535,
0
],
[
0,
0,
5.131
]
] | {
"object": {
"SMILES": "C#Cc1cccnc1[C@H](N)CO",
"gap": 4.898049308999999
},
"node": null
} |
[
[
7.371,
-2.8544,
0.7109
],
[
6.2892,
-3.3033,
1.0153
],
[
3.6723,
-5.331,
2.7207
],
[
4.9217,
-4.8336,
2.3694
],
[
2.5515,
-4.8137,
2.0723
],
[
3.7117,
-0.8851,
0.3912
],
[
5.0163,
-3.8349,
1.3856
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7692000000000005,
0,
0
],
[
0,
6.2165,
0
],
[
0,
0,
5.4114
]
] | {
"object": {
"SMILES": "C#Cc1cccnc1[C@@H](N)CO",
"gap": 5.156557466975
},
"node": null
} |
[
[
1.6495,
-0.4356,
-2.262
],
[
2.6499,
-0.309,
-1.5937
],
[
4.4096,
1.0995,
-0.5795
],
[
4.4662,
-1.2825,
-0.2391
],
[
6.0991,
0.0092,
0.7026
],
[
7.0891,
2.9901,
-0.7757
],
[
3.8338,
-0.1609,
-0.8104
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0883,
0,
0
],
[
0,
6.2600999999999996,
0
],
[
0,
0,
4.3666
]
] | {
"object": {
"SMILES": "C#Cc1cncc([C@H](N)CO)c1",
"gap": 5.129346081925
},
"node": null
} |
[
[
8.7284,
-0.7256,
-4.8916
],
[
8.495,
0.2358,
-4.1952
],
[
7.5684,
1.2413,
-2.1367
],
[
8.5859,
2.6645,
-3.7908
],
[
7.7288,
3.6143,
-1.8938
],
[
5.623,
1.1275,
0.1268
],
[
8.2164,
1.3717,
-3.376
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.1414,
0,
0
],
[
0,
6.0948,
0
],
[
0,
0,
6.686599999999999
]
] | {
"object": {
"SMILES": "C#Cc1cncc([C@@H](N)CO)c1",
"gap": 5.417786763455
},
"node": null
} |
[
[
7.2623,
-3.3288,
-6.7731
],
[
7.4157,
-2.8315,
-5.6807
],
[
7.8927,
-3.0183,
-3.2572
],
[
8.0605,
-2.3844,
-2.0326
],
[
7.4845,
-0.8536,
-4.2096
],
[
6.6848,
-0.0364,
0.0093
],
[
7.5959,
-2.2452,
-4.3926
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6486,
0,
0
],
[
0,
5.6509,
0
],
[
0,
0,
8.8121
]
] | {
"object": {
"SMILES": "C#Cc1ccc([C@@H](N)CO)nc1",
"gap": 5.249076176145
},
"node": null
} |
[
[
0.9743,
0.0751,
0.8856
],
[
2.1402,
0.0596,
0.5605
],
[
5.5247,
-0.9483,
-0.6483
],
[
6.1528,
0.2881,
-0.5068
],
[
4.2542,
1.2657,
0.2821
],
[
2.7359,
-2.4347,
-1.8375
],
[
3.5172,
0.0692,
0.18
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2544,
0,
0
],
[
0,
6.5481,
0
],
[
0,
0,
3.7944
]
] | {
"object": {
"SMILES": "C#Cc1cnccc1[C@H](N)CO",
"gap": 5.385133101395001
},
"node": null
} |
[
[
2.446,
-5.7467,
-0.1733
],
[
2.3481,
-4.7673,
-0.8792
],
[
2.7064,
-1.3642,
-2.3577
],
[
1.8403,
-1.5379,
-3.4379
],
[
1.3681,
-3.6796,
-2.8382
],
[
4.381,
-0.9251,
0.0599
],
[
2.2201,
-3.6184,
-1.7199
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.7076,
0,
0
],
[
0,
6.627000000000001,
0
],
[
0,
0,
5.1872
]
] | {
"object": {
"SMILES": "C#Cc1cnccc1[C@@H](N)CO",
"gap": 5.292614392225
},
"node": null
} |
[
[
0.9379,
0.0763,
-0.0027
],
[
2.1468,
0.0748,
-0.0211
],
[
4.2965,
1.2853,
0.0216
],
[
4.2869,
-1.1219,
-0.1349
],
[
3.5763,
0.0744,
-0.0437
],
[
5.6867,
1.2168,
-0.0049
],
[
5.6976,
-1.0741,
-0.1483
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
7.8652999999999995,
0,
0
],
[
0,
7.4165,
0
],
[
0,
0,
0.46920000000000006
]
] | {
"object": {
"SMILES": "C#Cc1cc(N)nc(C(=O)O)c1",
"gap": 4.492599671754999
},
"node": null
} |
[
[
1.1312,
0.0171,
-0.4867
],
[
2.3327,
0.139,
-0.3972
],
[
6.4848,
0.0811,
-0.1625
],
[
5.6934,
-1.0086,
-0.4512
],
[
5.8877,
1.3412,
0.0782
],
[
3.7699,
0.2142,
-0.2956
],
[
4.4557,
1.4222,
0.0111
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
7.5966000000000005,
0,
0
],
[
0,
5.7354,
0
],
[
0,
0,
1.1606
]
] | {
"object": {
"SMILES": "C#Cc1nccc(N)c1C(=O)O",
"gap": 4.5633492728850005
},
"node": null
} |
[
[
0.8547,
-0.0024,
0.2963
],
[
2.0565,
-0.0515,
0.156
],
[
6.1898,
0.0044,
-0.2923
],
[
5.4403,
-1.162,
-0.373
],
[
5.5635,
1.2376,
-0.0589
],
[
3.4804,
-0.0224,
0.0027
],
[
4.1534,
1.2415,
0.1324
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
7.9588,
0,
0
],
[
0,
5.6623,
0
],
[
0,
0,
1.6026
]
] | {
"object": {
"SMILES": "C#Cc1nccc(C(=O)O)c1N",
"gap": 3.98374677132
},
"node": null
} |
[
[
0.9687,
-0.1048,
0.2475
],
[
2.1728,
-0.0846,
0.1359
],
[
4.2737,
1.1798,
-0.0373
],
[
5.575,
-1.1986,
-0.1875
],
[
3.5984,
-0.0401,
0.008
],
[
5.6693,
1.2139,
-0.1644
],
[
6.3692,
-0.0189,
-0.2405
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
8.345899999999999,
0,
0
],
[
0,
6.5162,
0
],
[
0,
0,
0.8488
]
] | {
"object": {
"SMILES": "C#Cc1cc(C(=O)O)c(N)cn1",
"gap": 3.986467909825
},
"node": null
} |
[
[
1.1362,
-0.238,
-0.3171
],
[
2.3387,
-0.1765,
-0.211
],
[
4.3507,
1.1969,
0.1489
],
[
5.729,
1.2779,
0.2597
],
[
3.7613,
-0.0616,
-0.0756
],
[
6.5014,
0.1135,
0.1653
],
[
5.8186,
-1.1107,
-0.0288
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
8.342699999999999,
0,
0
],
[
0,
5.642099999999999,
0
],
[
0,
0,
1.7086000000000001
]
] | {
"object": {
"SMILES": "C#Cc1ccc(N)c(C(=O)O)n1",
"gap": 4.884443616475
},
"node": null
} |
[
[
0.9035,
0.0977,
-0.0881
],
[
2.114,
0.1288,
-0.0867
],
[
5.5816,
-1.2116,
-0.1425
],
[
5.552,
1.1886,
0.0149
],
[
6.2825,
-0.0077,
-0.0681
],
[
4.1796,
-1.2019,
-0.1503
],
[
3.5442,
0.0709,
-0.0837
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
8.6099,
0,
0
],
[
0,
5.3559,
0
],
[
0,
0,
1.6171
]
] | {
"object": {
"SMILES": "C#Cc1ncc(C(=O)O)cc1N",
"gap": 4.220485821255
},
"node": null
} |
[
[
0.8946,
0.1836,
-0.005
],
[
2.1032,
0.1751,
-0.0052
],
[
4.1903,
-1.1124,
0.0001
],
[
6.2767,
0.089,
-0.0009
],
[
5.5923,
-1.1179,
0.0048
],
[
3.5377,
0.1283,
-0.017
],
[
5.5296,
1.2863,
-0.033
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
7.7059,
0,
0
],
[
0,
6.8072,
0
],
[
0,
0,
1.32
]
] | {
"object": {
"SMILES": "C#Cc1cc(C(=O)O)cc(N)n1",
"gap": 4.413686655109999
},
"node": null
} |
[
[
1.281,
0.167,
-0.7327
],
[
2.4701,
0.0838,
-0.5334
],
[
4.4354,
-1.2808,
0.0018
],
[
6.578,
-0.2088,
0.1831
],
[
5.817,
-1.3906,
0.2439
],
[
3.8781,
-0.0301,
-0.2845
],
[
5.9275,
0.9805,
-0.1089
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
7.6734,
0,
0
],
[
0,
6.777200000000001,
0
],
[
0,
0,
1.4870999999999999
]
] | {
"object": {
"SMILES": "C#Cc1cc(N)cc(C(=O)O)n1",
"gap": 5.186489990529999
},
"node": null
} |
[
[
0.9492,
-0.1592,
-0.106
],
[
2.1574,
-0.1286,
-0.082
],
[
4.2125,
1.2057,
0.0859
],
[
5.597,
1.2311,
0.1363
],
[
3.59,
-0.0506,
-0.0472
],
[
6.3466,
0.0505,
0.0611
],
[
5.6128,
-1.169,
-0.1218
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
8.6316,
0,
0
],
[
0,
5.359,
0
],
[
0,
0,
1.4617
]
] | {
"object": {
"SMILES": "C#Cc1ccc(C(=O)O)c(N)n1",
"gap": 4.171505328165001
},
"node": null
} |
[
[
0.9474,
-0.0264,
0.1687
],
[
2.1558,
-0.0239,
0.1363
],
[
4.343,
1.025,
-0.2814
],
[
5.555,
-1.3272,
0.5198
],
[
3.5802,
-0.0385,
0.107
],
[
6.3722,
-0.3042,
0.1479
],
[
5.7972,
0.9705,
-0.2897
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
8.767900000000001,
0,
0
],
[
0,
5.055400000000001,
0
],
[
0,
0,
1.7753
]
] | {
"object": {
"SMILES": "C#CC1=CC([NH])=C(C(=O)O)[CH]N1",
"gap": 4.220485821255
},
"node": null
} |
[
[
0.9198,
0.4969,
-0.103
],
[
2.0937,
0.2079,
-0.0579
],
[
4.2628,
1.2249,
0.0168
],
[
6.2451,
0.1015,
0.1183
],
[
3.5107,
0.0416,
-0.0063
],
[
5.6195,
-1.1733,
0.0947
],
[
4.1965,
-1.2076,
0.033
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
7.5163,
0,
0
],
[
0,
5.7855,
0
],
[
0,
0,
0.4144
]
] | {
"object": {
"SMILES": "C#Cc1cncc(N)c1C(=O)O",
"gap": 3.9701410787950007
},
"node": null
} |
[
[
11.3751,
0.1042,
2.4774
],
[
10.5387,
-0.7256,
2.2043
],
[
9.4602,
-2.9107,
2.5991
],
[
8.4767,
-3.8257,
2.2333
],
[
8.6401,
-1.499,
0.8317
],
[
5.3472,
-1.7533,
-0.0439
],
[
9.5509,
-1.7061,
1.8814
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4864,
0,
0
],
[
0,
5.6019000000000005,
0
],
[
0,
0,
5.2562
]
] | {
"object": {
"SMILES": "C#Cc1ccnc([C@@H](N)CN)c1",
"gap": 4.748386691225
},
"node": null
} |
[
[
0.8694,
0.1488,
-0.3415
],
[
2.0729,
0.0537,
-0.2671
],
[
4.3009,
1.0877,
-0.0377
],
[
5.6793,
0.9157,
0.0327
],
[
4.1289,
-1.3061,
-0.2396
],
[
7.5533,
-2.7074,
0.5809
],
[
3.4956,
-0.0548,
-0.1795
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.3862,
0,
0
],
[
0,
6.768,
0
],
[
0,
0,
2.9318
]
] | {
"object": {
"SMILES": "C#Cc1ccnc([C@H](N)CN)c1",
"gap": 5.01777940322
},
"node": null
} |
[
[
0.9158,
-0.0926,
-0.5005
],
[
2.1204,
-0.0562,
-0.3972
],
[
6.2814,
-0.0578,
-0.1721
],
[
5.6179,
1.1386,
0.087
],
[
5.5191,
-1.1881,
-0.4673
],
[
2.7287,
2.356,
1.7384
],
[
4.2223,
1.1864,
0.0594
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.5124,
0,
0
],
[
0,
6.6151,
0
],
[
0,
0,
3.3507
]
] | {
"object": {
"SMILES": "C#Cc1ncccc1[C@H](N)CN",
"gap": 5.26812414568
},
"node": null
} |
[
[
1.0732,
-0.5499,
-1.3599
],
[
2.1975,
-0.4019,
-0.9406
],
[
6.0658,
0.196,
0.4797
],
[
5.3785,
-1.0109,
0.6109
],
[
4.1444,
1.0635,
-0.6303
],
[
6.3311,
3.3056,
1.0487
],
[
5.4404,
1.2735,
-0.1596
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.9979000000000005,
0,
0
],
[
0,
7.0222,
0
],
[
0,
0,
3.4519
]
] | {
"object": {
"SMILES": "C#Cc1cc([C@H](N)CN)ccn1",
"gap": 5.357921716345
},
"node": null
} |
[
[
9.5077,
6.5202,
2.4503
],
[
8.4422,
5.9954,
2.2256
],
[
4.8184,
4.126,
1.3861
],
[
4.94,
5.2026,
2.2688
],
[
7.1687,
4.2735,
1.0264
],
[
6.5314,
1.1861,
0.3553
],
[
5.9565,
3.6395,
0.7351
],
[
7.196... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5986,
0,
0
],
[
0,
6.5945,
0
],
[
0,
0,
4.7328
]
] | {
"object": {
"SMILES": "C#Cc1cc([C@@H](N)CN)ccn1",
"gap": 5.1701631595
},
"node": null
} |
[
[
1.8693,
0.2232,
2.8372
],
[
2.7659,
0.1595,
2.0287
],
[
5.1638,
1.1833,
-0.622
],
[
4.1154,
1.257,
0.2898
],
[
5.8778,
-0.0066,
-0.7358
],
[
6.5115,
-3.1551,
1.247
],
[
3.8282,
0.1211,
1.0641
],
[
6... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1567,
0,
0
],
[
0,
6.4937000000000005,
0
],
[
0,
0,
5.3267
]
] | {
"object": {
"SMILES": "C#Cc1cccc([C@H](N)CN)n1",
"gap": 4.6422622895300005
},
"node": null
} |
[
[
8.5055,
-0.0783,
4.9459
],
[
8.1989,
-1.0236,
4.2574
],
[
7.757,
-4.5373,
3.1234
],
[
8.1246,
-3.4603,
3.9252
],
[
7.1372,
-4.2967,
1.9007
],
[
5.5626,
-1.2694,
0.0976
],
[
7.8486,
-2.1653,
3.4616
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2189,
0,
0
],
[
0,
6.3188,
0
],
[
0,
0,
6.7071
]
] | {
"object": {
"SMILES": "C#Cc1cccc([C@@H](N)CN)n1",
"gap": 4.45722487119
},
"node": null
} |
[
[
1.0223,
0.1866,
-1.112
],
[
2.2023,
0.0807,
-0.8703
],
[
5.5056,
-1.5032,
-0.2149
],
[
4.1525,
-1.3737,
-0.4946
],
[
8.5663,
0.8132,
0.3034
],
[
5.634,
0.8766,
-0.1308
],
[
6.2892,
-0.357,
-0.0183
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.5647,
0,
0
],
[
0,
4.2879,
0
],
[
0,
0,
3.161
]
] | {
"object": {
"SMILES": "C#Cc1ccc([C@@H](N)CN)cn1",
"gap": 5.28445097671
},
"node": null
} |
[
[
12.1966,
2.9539,
3.5358
],
[
11.3175,
2.4557,
2.8719
],
[
8.7093,
2.0552,
0.2461
],
[
9.7106,
2.6363,
1.0166
],
[
5.9063,
-0.119,
0.5072
],
[
8.9342,
0.0942,
1.5789
],
[
8.2933,
0.7474,
0.5138
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.9771,
0,
0
],
[
0,
5.51,
0
],
[
0,
0,
5.6704
]
] | {
"object": {
"SMILES": "C#Cc1ccc([C@@H](N)CN)cn1",
"gap": 5.028663957239999
},
"node": null
} |
[
[
1.4017,
-0.7375,
-1.738
],
[
2.4811,
-0.5329,
-1.2313
],
[
4.2002,
1.0071,
-0.343
],
[
7.3394,
2.8483,
-0.1577
],
[
4.6113,
-1.3654,
-0.317
],
[
6.2048,
0.0429,
0.518
],
[
3.7574,
-0.2941,
-0.637
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.623600000000001,
0,
0
],
[
0,
6.8387,
0
],
[
0,
0,
3.8343
]
] | {
"object": {
"SMILES": "C#Cc1cncc([C@H](N)CN)c1",
"gap": 5.3878542399
},
"node": null
} |
[
[
0.9647,
0.0972,
-0.0381
],
[
2.1715,
-0.0047,
-0.041
],
[
5.7033,
1.1273,
0.091
],
[
4.3159,
1.1516,
0.0339
],
[
6.3332,
-0.1159,
0.1
],
[
3.0964,
-3.0484,
1.2642
],
[
3.6009,
-0.0574,
-0.0229
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.5164,
0,
0
],
[
0,
6.8647,
0
],
[
0,
0,
3.4863
]
] | {
"object": {
"SMILES": "C#Cc1cccnc1[C@H](N)CN",
"gap": 4.873559062455
},
"node": null
} |
[
[
9.9323,
-0.6662,
-4.3516
],
[
9.3147,
0.2192,
-3.8054
],
[
8.1443,
1.1439,
-1.8325
],
[
5.4455,
1.5886,
0.2324
],
[
8.2878,
2.461,
-3.8385
],
[
7.212,
3.3284,
-2.0168
],
[
8.586,
1.2636,
-3.1612
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6582,
0,
0
],
[
0,
5.6243,
0
],
[
0,
0,
6.1509
]
] | {
"object": {
"SMILES": "C#Cc1cncc([C@@H](N)CN)c1",
"gap": 5.11029811239
},
"node": null
} |
[
[
0.8674,
-0.5959,
-0.5153
],
[
2.0588,
-0.3995,
-0.4367
],
[
3.9941,
1.0525,
0.105
],
[
5.371,
1.2141,
0.1716
],
[
8.4638,
-0.7254,
-1.0051
],
[
4.3847,
-1.1673,
-0.7123
],
[
3.464,
-0.1707,
-0.3437
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.7208,
0,
0
],
[
0,
4.2707999999999995,
0
],
[
0,
0,
3.9657999999999998
]
] | {
"object": {
"SMILES": "C#Cc1ccc([C@H](N)CN)nc1",
"gap": 5.151115189965
},
"node": null
} |
[
[
7.2043,
-3.3559,
-6.7095
],
[
7.3692,
-2.8062,
-5.6444
],
[
8.0821,
-2.8151,
-3.2724
],
[
8.2488,
-2.1121,
-2.0836
],
[
6.6489,
0.2355,
-0.0615
],
[
7.2383,
-0.7855,
-4.2353
],
[
7.5626,
-2.1485,
-4.3935
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.730899999999999,
0,
0
],
[
0,
5.706799999999999,
0
],
[
0,
0,
8.697099999999999
]
] | {
"object": {
"SMILES": "C#Cc1ccc([C@@H](N)CN)nc1",
"gap": 4.832741984880001
},
"node": null
} |
[
[
1.137,
0.4198,
1.428
],
[
2.2362,
0.3103,
0.9337
],
[
5.3138,
-0.9057,
-0.7912
],
[
6.0665,
0.2609,
-0.6864
],
[
2.8635,
-2.6073,
-1.8105
],
[
4.3938,
1.3409,
0.4157
],
[
3.5414,
0.2181,
0.3587
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.906000000000001,
0,
0
],
[
0,
6.6927,
0
],
[
0,
0,
4.6218
]
] | {
"object": {
"SMILES": "C#Cc1cnccc1[C@H](N)CN",
"gap": 5.006894849200001
},
"node": null
} |
[
[
1.6478,
-4.8642,
0.4435
],
[
1.8027,
-4.1073,
-0.4889
],
[
3.1163,
-1.653,
-2.9753
],
[
2.0654,
-1.7283,
-3.8865
],
[
3.8729,
-1.1784,
0.2763
],
[
0.9463,
-3.2375,
-2.6054
],
[
1.9528,
-3.2415,
-1.6174
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1463,
0,
0
],
[
0,
5.3233999999999995,
0
],
[
0,
0,
6.289999999999999
]
] | {
"object": {
"SMILES": "C#Cc1cnccc1[C@@H](N)CN",
"gap": 4.85995336993
},
"node": null
} |
[
[
0.9944,
0.1,
0.0994
],
[
2.204,
0.1106,
0.0954
],
[
3.9034,
-2.5587,
0.1722
],
[
5.0493,
-3.3092,
0.1866
],
[
5.6523,
1.2058,
0.0547
],
[
4.306,
-1.1827,
0.1313
],
[
6.3998,
0.0407,
0.0841
],
[
3.63... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
1,
1,
1,
1,
1
] | [
[
7.8222000000000005,
0,
0
],
[
0,
6.5471,
0
],
[
0,
0,
0.18610000000000002
]
] | {
"object": {
"SMILES": "C#Cc1ncc(F)c2[nH]ccc12",
"gap": 4.7347809987
},
"node": null
} |
[
[
0.9992,
-0.1086,
0.0416
],
[
2.2067,
-0.0645,
-0.0235
],
[
3.6062,
2.5397,
-0.195
],
[
3.3298,
3.013,
-1.5582
],
[
5.7254,
1.163,
-0.2548
],
[
4.3813,
-1.2038,
-0.0923
],
[
3.63,
-0.0154,
-0.101
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
1,
1,
1,
1,
1
] | [
[
7.7397,
0,
0
],
[
0,
5.5448,
0
],
[
0,
0,
2.9751000000000003
]
] | {
"object": {
"SMILES": "C#Cc1cnc(F)cc1CC#N",
"gap": 5.368806270365001
},
"node": null
} |
[
[
0.9954,
-0.0359,
0.0608
],
[
2.2041,
-0.0724,
0.0612
],
[
6.7479,
-2.3643,
0.0817
],
[
7.92,
-1.6236,
0.0901
],
[
4.367,
1.0692,
0.0733
],
[
3.6277,
-0.1125,
0.065
],
[
5.7078,
-1.3937,
0.0781
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
1,
1,
1,
1,
1
] | [
[
9.001499999999998,
0,
0
],
[
0,
5.4792000000000005,
0
],
[
0,
0,
0.0514
]
] | {
"object": {
"SMILES": "C#Cc1c[nH]c2nccc-2c1F",
"gap": 4.19599557471
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.