| name,inchikey,smiles,true_logka,S_charge,S_hydrophobic,S_rigidity,S_desolvation,S_packing,S_occupancy,S_shape,S_conformer_diversity,S_boltzmann_concentration,S_portal,S_accessibility,S_orientation,S_bad,DockingScore,Pose_Energy,Distance_to_Cavity_Center,Distance_to_Portal,Insertion_Depth,Packing_Coefficient,Occupancy,Hydrophobic_Occupancy,Shape_Complementarity,Steric_Clash,Guest_CB7_Min_Distance,Pose_RMSD_to_Template,Portal_Compatibility,Positive_Center_to_Portal_Distance,Positive_Center_Orientation,Charge_Accessibility,Portal_Facing_Accessibility,HBond_Count,HBond_Geometry,Carbonyl_Oxygen_Contact_Count,Hydrophobic_Contact,Polar_Contact_Penalty,Bad_Group_Portal_Exposure,Desolvation_Penalty |
| 1-Adamantylamine,NGGRFWRIBLQVEP-QPIHLSAKSA-O,C1[C@@H]2CC3C[C@H]1CC3(C2)[NH3+],10.33,0.5461,0.6795,1.0,0.8345,0.8666,1.0,0.9535,0.6967,0.3,0.0864,0.1558,0.9226,0.0102,-51.4196,0.4422,1.1069,1.8453,1.8346,0.5197,1.0,1.0,0.9,2.0,1.8428,0.0,0.0864,1.6636,0.9226,0.1558,1.0,1.0,1.9418,19.0,22.0,0.0,1.0,0.0 |
| 2-Norbornylamine (exo),JEPPYVOSGKWVSJ-XVMARJQXSA-O,C1C[C@@H]2C[C@H]1C[C@@H]2[NH3+],8.14,0.5457,0.6169,1.0,0.8345,0.5619,0.8017,0.9274,0.697,0.3,0.0924,0.1475,0.913,0.0207,-48.15,0.3408,1.4891,1.4523,1.495,0.4389,0.8277,0.8017,0.875,2.0,1.8454,0.0,0.0924,1.8313,0.913,0.1475,1.0,1.0,1.9596,16.0,18.0,0.0,1.0,0.0 |
| 2-Norbornylamine (endo),JEPPYVOSGKWVSJ-RRKCRQDMSA-O,C1C[C@@H]2C[C@H]1C[C@H]2[NH3+],8.14,0.5459,0.6166,1.0,0.8345,0.5619,0.8017,0.9047,0.7005,0.3,0.1018,0.1489,0.9043,0.0405,-48.3266,0.3386,1.4678,1.4526,1.4382,0.4389,0.8017,0.8017,0.875,2.0,1.8722,0.0,0.1018,1.9664,0.9043,0.1489,1.0,1.0,1.9689,16.0,18.0,0.0,1.0,0.0 |
| Cyclooctylamine,HSOHBWMXECKEKV-UHFFFAOYSA-O,C1CCCC(CCC1)[NH3+],9.24,0.5436,0.6767,1.0,0.8345,0.906,0.9533,0.9238,0.4621,0.935,0.1131,0.1441,0.8879,0.0481,-52.7854,0.4504,1.5352,1.4854,1.4689,0.5334,0.9533,0.9533,0.8889,2.0,1.8211,0.0,0.1131,2.2154,0.8879,0.1441,0.659,1.0,1.9399,19.0,22.0,0.0,1.0,0.0 |
| 3-Hydroxy-1-adamantylamine,DWPIPTNBOVJYAD-BQKDNTBBSA-O,C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)O)[NH3+],8.5,0.5389,0.6647,1.0,0.6471,0.9991,1.0,0.9677,0.7003,0.3,0.0732,0.1444,0.9323,0.0139,-53.1799,0.4728,0.6945,2.2784,2.32,0.6064,1.0,1.0,0.9167,1.0,1.8136,0.0,0.0732,1.5513,0.9323,0.1444,1.0,2.0,3.7269,24.0,24.0,1.0,2.0,0.0 |
| Isoborneolamine,MDFWXZBEVCOVIO-WEDXCCLWSA-O,C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2[NH3+],9.75,0.542,0.7308,1.0,0.8345,0.9924,1.0,0.9685,0.5277,0.3,0.0694,0.1385,0.9113,0.0117,-52.6794,0.4597,0.6223,2.3067,2.3679,0.6186,1.0,1.0,1.0,2.0,1.8474,0.0,0.0694,1.5365,0.9113,0.1385,1.0,1.0,1.9653,24.0,27.0,1.0,1.0,0.0 |
| Cycloheptylamine,VXVVUHQULXCUPF-UHFFFAOYSA-O,C1CCCC(CC1)[NH3+],8.65,0.546,0.6341,1.0,0.8345,0.6986,0.8017,0.9065,0.5039,0.4274,0.1178,0.157,0.8948,0.0526,-61.2186,0.3732,1.4987,1.5141,1.4606,0.4729,0.8017,0.8017,0.875,2.0,1.8292,0.0,0.1178,2.1278,0.8948,0.157,1.0,1.0,1.9425,20.0,18.0,0.0,1.0,0.0 |
| Cyclohexylamine,PAFZNILMFXTMIY-UHFFFAOYSA-O,C1CCC(CC1)[NH3+],7.4,0.5465,0.5959,1.0,0.8345,0.4634,0.702,0.9175,0.5157,0.3741,0.1198,0.1503,0.8869,0.0286,-44.095,0.3021,1.7727,1.2629,1.1904,0.414,0.702,0.702,0.8571,2.0,1.8537,0.0,0.1198,2.2476,0.8869,0.1503,0.5571,1.0,2.4643,17.0,16.0,0.0,1.0,0.0 |
| Neopentylamine,XDIAMRVROCPPBK-UHFFFAOYSA-O,CC(C)(C)C[NH3+],7.04,0.5453,0.5615,1.0,0.8345,0.39,0.6282,0.9175,0.4836,0.3,0.0964,0.1437,0.9122,0.0276,-44.5659,0.2584,1.8285,1.2417,1.2089,0.3942,0.6282,0.6282,0.8333,2.0,1.7958,0.0,0.0964,1.9362,0.9122,0.1437,1.0,1.0,1.9744,15.0,15.0,0.0,1.0,0.0 |
| p-Xylylenediamine,ISKQADXMHQSTHK-UHFFFAOYSA-P,c1cc(ccc1C[NH3+])C[NH3+],7.26,0.706,0.5573,0.6703,0.5587,0.8815,0.7198,0.792,0.5823,0.4171,0.1595,0.1613,0.0538,0.2182,-61.6497,0.3945,0.4803,2.8199,2.7699,0.5246,0.7458,0.7198,0.8,4.0,1.8299,0.0,0.1595,2.9856,0.0538,0.1613,0.1233,2.0,4.9454,19.0,13.0,0.0,2.0,0.0 |
| 1-(2-Aminoethyl)piperazine,IMUDHTPIFIBORV-UHFFFAOYSA-Q,C1C[NH+](CC[NH2+]1)CC[NH3+],5.79,0.702,0.408,0.6703,0.6377,0.903,0.0,0.8064,0.5387,0.75,0.1349,0.1486,0.9684,0.2077,-90.3214,0.2113,5.1587,2.291,-2.1311,0.5322,0.0,0.0,0.0,3.0,1.7731,0.0,0.1349,2.5777,0.9684,0.1486,0.8228,2.0,3.8306,20.0,0.0,0.0,3.0,0.0 |
| "trans-1,2-Diaminocyclohexane",SSJXIUAHEKJCMH-PHDIDXHHSA-P,C1CC[C@H]([C@@H](C1)[NH3+])[NH3+],6.3,0.7052,0.4956,1.0,0.5587,0.6865,0.0,0.9499,0.6151,0.9908,0.1213,0.1446,0.9351,0.0146,-65.2894,0.1519,5.3789,2.5011,-2.3661,0.4699,0.0,0.0,0.0,4.0,1.8667,0.0,0.1213,2.362,0.9351,0.1446,0.7669,2.0,3.9364,13.0,0.0,0.0,2.0,0.0 |
| 4-Aminocyclohexanol (trans),IMLXLGZJLAOKJN-IZLXSQMJSA-O,C1[C@@H](CC[C@H](C1)O)[NH3+],5.79,0.5412,0.5276,1.0,0.6471,0.5904,0.5504,0.9054,0.5992,0.9961,0.1429,0.1521,0.8733,0.0471,-47.6018,0.3205,2.2159,0.7349,0.7277,0.446,0.6323,0.5504,0.75,2.0,1.8025,0.0,0.1429,2.7025,0.8733,0.1521,0.3127,1.0,1.9277,17.0,12.0,1.0,2.0,0.0 |
| 6-Amino-1-hexanol,SUTWPJHCRAITLU-UHFFFAOYSA-O,C(CCCO)CC[NH3+],4.84,0.5399,0.5436,0.3679,0.6471,0.7473,0.6282,0.8481,0.4373,0.8281,0.1526,0.1553,0.8907,0.2699,-46.3468,0.3657,0.9519,1.9761,1.9735,0.4855,0.7101,0.6282,0.75,3.0,1.8652,0.0,0.1526,2.9363,0.8907,0.1553,0.3145,2.0,2.9856,16.0,14.0,1.0,2.0,0.0 |
| |
