selected_molecule_pairs.csv

Unnamed: 0,Unnamed: 0.1,Unnamed: 0.1.1,sample-id,SMILES_aug,SMILES_regio_isomers,shifts_aug,AZ_Number,SN_Number,canonical_smiles_aug,canonical_smiles_regio,SMILES_truth,shifts_truth,canonical_smiles_truth,tanimoto_similarity,similarity_range
9,9,9,AZ11034953,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,O=C(O)CCC(\C)=C\Cc1cc(C)c2c(c1O)C(=O)OC2OC,"[[1.783, 2.984], [2.016, 2.984], [2.299775, 0.496], [2.318, 0.992], [2.336225, 0.496], [2.431775, 0.496], [2.45, 0.992], [2.4682250000000003, 0.496], [3.1626375, 0.2495], [3.1801375000000003, 0.2495], [3.1978625, 0.2495], [3.2153625, 0.2495], [3.2366375, 0.2495], [3.2561375, 0.2495], [3.2718624999999997, 0.2495], [3.2913624999999995, 0.2495], [3.741, 2.984], [5.0369625000000005, 0.9935], [5.0750375, 0.9935], [5.2105, 0.248], [5.228, 0.248], [5.23, 0.248], [5.2475000000000005, 0.248]]",AZ11034953,SN1063482746,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,COC1OC(=O)c2c(O)c(C/C=C(\C)CCC(=O)O)cc(C)c21,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,"[(1.8431897, 3), (2.2037385, 0.5), (2.2204885, 1.0), (2.2372385, 0.5), (2.3489755, 0.5), (2.3657255, 1.0), (2.3824755, 0.5), (2.4116313, 3), (3.5286193, 1), (3.5458692999999997, 1), (3.760562, 3), (5.205999, 0.25), (5.230999000000001, 0.25), (5.250999, 0.25), (5.2759990000000005, 0.25), (5.4401913, 2)]",COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,0.4242424242424242,0-0.5
34,34,34,AZ10557846,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,Clc1ccc(cc1)Cn1cnc2c(CN3CCCC3)cccc21,"[[1.905125, 0.0324375], [1.92075, 0.0324375], [1.9221249999999999, 0.0324375], [1.936375, 0.0324375], [1.9376250000000002, 0.0324375], [1.9377499999999999, 0.0324375], [1.9391249999999998, 0.0324375], [1.9532500000000002, 0.0324375], [1.9533749999999999, 0.0324375], [1.954625, 0.0324375], [1.9547499999999998, 0.0324375], [1.9688750000000002, 0.0324375], [1.97025, 0.0324375], [1.9703749999999998, 0.0324375], [1.971625, 0.0324375], [1.9751250000000002, 0.03859375], [1.985875, 0.0324375], [1.98725, 0.0324375], [1.9907500000000002, 0.03859375], [1.9921250000000001, 0.03859375], [2.002875, 0.0324375], [2.0063750000000002, 0.03859375], [2.0076249999999995, 0.03859375], [2.00775, 0.03859375], [2.0091250000000005, 0.03859375], [2.0232499999999995, 0.03859375], [2.023375, 0.03859375], [2.024625, 0.03859375], [2.0247500000000005, 0.03859375], [2.0388749999999995, 0.03859375], [2.04025, 0.03859375], [2.0403750000000005, 0.03859375], [2.0416250000000002, 0.03859375], [2.055875, 0.03859375], [2.0572500000000002, 0.03859375], [2.0728750000000002, 0.03859375], [2.56465, 0.12125], [2.580275, 0.12125], [2.5901, 0.12125], [2.5959, 0.12125], [2.605725, 0.12125], [2.62135, 0.12125], [2.9776499999999997, 0.122125], [2.9932749999999997, 0.122125], [3.0031, 0.122125], [3.0088999999999997, 0.122125], [3.018725, 0.122125], [3.03435, 0.122125], [3.921, 1.95], [5.275, 1.95], [7.16885, 0.48025], [7.1846875, 0.505], [7.186749999999999, 0.48025], [7.18925, 0.48025], [7.205312500000001, 0.505], [7.2071499999999995, 0.48025], [7.2436625, 0.24725], [7.261562499999999, 0.24725], [7.2624375, 0.24725], [7.280337499999999, 0.24725], [7.3826125000000005, 0.5155], [7.4013875, 0.5155], [7.416687499999999, 0.9865], [7.4373125, 0.9865], [7.5998, 0.487], [7.6202000000000005, 0.487]]",AZ10557846,SN0182236677,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,Clc1ccc(Cn2cnc3c(CN4CCCC4)cccc32)cc1,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,"[(1.5707202, 0.2222222222222222), (1.5752131, 0.2222222222222222), (1.5871452000000001, 0.4444444444444444), (1.5916381000000002, 0.4444444444444444), (1.6035702, 0.6666666666666666), (1.6080631, 0.6666666666666666), (1.6199952, 0.4444444444444444), (1.6244881, 0.4444444444444444), (1.6364202, 0.2222222222222222), (1.6409131000000001, 0.2222222222222222), (2.9206963999999997, 0.5), (2.9234678, 0.5), (2.9364464, 1.0), (2.9392178, 1.0), (2.9521964, 0.5), (2.9549678000000004, 0.5), (4.1772814, 2), (5.4575853, 2), (7.329057700000001, 0.5), (7.3404083, 0.5), (7.3490577, 0.5), (7.3604083, 0.5), (7.4047646, 0.5), (7.415964000000001, 0.5), (7.4191970000000005, 0.25), (7.4247646, 0.5), (7.435964, 0.5), (7.439197, 0.5), (7.451143, 0.25), (7.459197, 0.25), (7.471143, 0.5), (7.491142999999999, 0.25), (7.8244037, 0.5), (7.8444037, 0.5), (7.8621654, 0.5), (7.8821654, 0.5)]",Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,0.4615384615384615,0-0.5
13,13,13,AZ10828756,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C1=CCc2cccnc21,"[[1.24555, 0.1236875], [1.25505, 0.1236875], [1.2611999999999999, 0.1236875], [1.2707, 0.1236875], [1.2762999999999998, 0.1236875], [1.28055, 0.1236875], [1.2857999999999998, 0.1236875], [1.2900500000000001, 0.1236875], [1.2919499999999997, 0.1236875], [1.2962, 0.1236875], [1.3014499999999998, 0.1236875], [1.3057, 0.1236875], [1.3113, 0.1236875], [1.3208, 0.1236875], [1.3269499999999999, 0.1236875], [1.33645, 0.1236875], [1.4840499999999999, 0.1236875], [1.49355, 0.1236875], [1.4996999999999998, 0.1236875], [1.5091999999999999, 0.1236875], [1.5158, 0.1236875], [1.51905, 0.1236875], [1.5253, 0.1236875], [1.52855, 0.1236875], [1.53145, 0.1236875], [1.5347, 0.1236875], [1.54095, 0.1236875], [1.5442, 0.1236875], [1.5508000000000002, 0.1236875], [1.5603000000000002, 0.1236875], [1.5664500000000001, 0.1236875], [1.5759500000000002, 0.1236875], [1.8690250000000002, 0.12175], [1.8815, 0.12175], [1.8832, 0.12175], [1.884675, 0.12175], [1.8956749999999998, 0.12175], [1.89715, 0.12175], [1.89885, 0.12175], [1.900325, 0.12175], [1.9113249999999997, 0.12175], [1.9127999999999998, 0.12175], [1.9144999999999999, 0.12175], [1.9269749999999997, 0.12175], [2.0180875, 0.2545], [2.0305875, 0.2545], [2.0322625, 0.2545], [2.0447625, 0.2545], [2.0552374999999996, 0.2545], [2.0677375, 0.2545], [2.0694124999999994, 0.2545], [2.0819124999999996, 0.2545], [2.0889375, 0.282625], [2.1014125000000003, 0.282625], [2.1014375000000003, 0.282625], [2.1139125000000005, 0.282625], [2.1260874999999997, 0.282625], [2.132, 2.371], [2.1385625, 0.282625], [2.1385875, 0.282625], [2.1510625, 0.282625], [5.14025, 0.121125], [5.15275, 0.363375], [5.1652499999999995, 0.363375], [5.17775, 0.121125], [7.1412, 0.24975], [7.16, 0.4995], [7.1788, 0.24975], [7.240175, 0.25025], [7.26, 0.5005], [7.279825, 0.25025], [7.377087499999999, 0.5], [7.3969125, 0.5], [7.7465625, 0.5], [7.7534375, 0.5], [7.994599999999999, 0.5], [8.013399999999999, 0.5]]",AZ10828756,SN1019273220,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C1=CCc3cccnc31)C2,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2,"[(1.4623865, 0.3333333333333333), (1.4808865, 0.6666666666666666), (1.4993865, 0.6666666666666666), (1.5178865, 0.3333333333333333), (1.7250942, 0.3333333333333333), (1.7435942, 0.6666666666666666), (1.7620942, 0.6666666666666666), (1.7805942, 0.3333333333333333), (1.9780192, 0.5), (1.9930192, 1.0), (2.0080192, 0.5), (2.0132638, 0.5), (2.0282638, 1.0), (2.0432638, 0.5), (2.4486551, 3), (3.3707438, 0.2222222222222222), (3.3871688, 0.4444444444444444), (3.4035938, 0.6666666666666666), (3.4200188, 0.4444444444444444), (3.4364437999999997, 0.2222222222222222), (3.7134164000000003, 0.2222222222222222), (3.7298414, 0.4444444444444444), (3.7462664, 0.6666666666666666), (3.7626914, 0.4444444444444444), (3.7791164, 0.2222222222222222), (5.2624295000000005, 0.2222222222222222), (5.2788545000000004, 0.4444444444444444), (5.2952795, 0.6666666666666666), (5.3117045, 0.4444444444444444), (5.3281295, 0.2222222222222222), (7.174305, 0.25), (7.194305, 0.5), (7.2143049999999995, 0.25), (7.240684000000001, 0.25), (7.260684, 0.5), (7.280684, 0.25), (7.6422005, 0.5), (7.6622005, 0.5), (8.011192000000001, 0.5), (8.031192, 0.5), (8.199043, 0.5), (8.219043, 0.5)]",CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2,0.4736842105263157,0-0.5
30,30,30,AZ10117523,COc1cc(CC(=O)O)ccc1O,COc1cc(O)ccc1CC(=O)O,"[[3.59, 1.989], [3.709, 2.982], [6.736125, 0.5015], [6.7558750000000005, 0.5015], [6.786125, 0.5095], [6.805875, 0.5095], [6.832, 1.007]]",AZ10117523,SN1000092245,COc1cc(CC(=O)O)ccc1O,COc1cc(O)ccc1CC(=O)O,COc1cc(CC(=O)O)ccc1O,"[(3.5838614, 2), (3.7933643, 3), (6.6458216000000006, 0.5), (6.6658216, 0.5), (6.9327965, 0.5), (6.9527965, 0.5), (7.0826535, 1)]",COc1cc(CC(=O)O)ccc1O,0.5135135135135135,0.5-0.7
16,16,16,AZ10075521,CCCN(CCC)C1CCc2cccc(O)c2C1,CCCN(CCC)C1CCCc2c(O)cccc21,"[[0.871225, 1.231], [0.889, 2.462], [0.906775, 1.231], [1.52975, 0.77975], [1.548, 1.5595], [1.5662500000000001, 0.77975], [1.614525, 0.0570625], [1.6319, 0.0570625], [1.6336, 0.0570625], [1.6415250000000001, 0.0570625], [1.648025, 0.0570625], [1.6509749999999999, 0.0570625], [1.6589, 0.0570625], [1.6606, 0.0570625], [1.6654, 0.0570625], [1.6671, 0.0570625], [1.6750250000000002, 0.0570625], [1.677975, 0.0570625], [1.684475, 0.0570625], [1.6924000000000001, 0.0570625], [1.6941000000000002, 0.0570625], [1.711475, 0.0570625], [1.9887625, 0.0606875], [2.0036625, 0.0606875], [2.0078375, 0.0606875], [2.0157625, 0.0606875], [2.0222625, 0.0606875], [2.0227375, 0.0606875], [2.0306625, 0.0606875], [2.0348375, 0.0606875], [2.0371625, 0.0606875], [2.0413375, 0.0606875], [2.0492625, 0.0606875], [2.0497375, 0.0606875], [2.0562375, 0.0606875], [2.0641625, 0.0606875], [2.0683375, 0.0606875], [2.0832375, 0.0606875], [2.3790875000000002, 0.2555], [2.4015875, 0.2555], [2.4140875, 0.247], [2.4184125, 0.2555], [2.4365875, 0.247], [2.4409125, 0.2555], [2.4534124999999998, 0.247], [2.4759124999999997, 0.247], [2.7112749999999997, 0.12325], [2.72865, 0.12325], [2.7303499999999996, 0.12325], [2.731, 0.0893125], [2.7325125, 0.131875], [2.7474125, 0.131875], [2.747725, 0.12325], [2.7515875, 0.131875], [2.752275, 0.12325], [2.758, 0.178625], [2.7664874999999998, 0.131875], [2.7696500000000004, 0.12325], [2.77135, 0.12325], [2.7735125000000003, 0.131875], [2.785, 0.0893125], [2.7884125, 0.131875], [2.7887250000000003, 0.12325], [2.7925875000000002, 0.131875], [2.8074875, 0.131875], [2.8120000000000003, 0.178625], [2.8390000000000004, 0.0893125], [2.9935499999999995, 0.2015], [3.0117999999999996, 0.2015], [3.02195, 0.2015], [3.0300499999999997, 0.2015], [3.0402, 0.2015], [3.05845, 0.2015], [3.0635499999999998, 0.199375], [3.0818, 0.199375], [3.09195, 0.199375], [3.10005, 0.199375], [3.1102000000000003, 0.199375], [3.1284500000000004, 0.199375], [6.5523875, 0.4945], [6.5716125000000005, 0.4945], [6.5982875, 0.4945], [6.6177125, 0.4945], [6.976575, 0.24425], [6.996, 0.4885], [7.0154250000000005, 0.24425]]",AZ10075521,SN0017662828,CCCN(CCC)C1CCc2cccc(O)c2C1,CCCN(CCC)C1CCCc2c(O)cccc21,CCCN(CCC)C1CCc2cccc(O)c2C1,"[(0.8110128999999999, 0.5), (0.8267629, 1.0), (0.8284174999999998, 0.5), (0.8425129, 0.5), (0.8441674999999998, 1.0), (0.8599174999999999, 0.5), (1.4924407, 0.16666666666666666), (1.4973538, 0.16666666666666666), (1.5099406999999998, 0.3333333333333333), (1.5148537999999998, 0.3333333333333333), (1.5274406999999999, 0.5), (1.5323537999999999, 0.5), (1.5449407, 0.5), (1.5498538, 0.5), (1.5624407, 0.3333333333333333), (1.5673538, 0.3333333333333333), (1.5799406999999999, 0.16666666666666666), (1.5848537999999999, 0.16666666666666666), (1.7229011, 0.3333333333333333), (1.7414011, 0.6666666666666666), (1.7599011, 0.6666666666666666), (1.7784011, 0.3333333333333333), (2.566135, 1), (2.583385, 1), (2.642303, 0.5), (2.6521299999999997, 0.5), (2.658053, 1.0), (2.6630975, 0.5), (2.66788, 1.0), (2.6738030000000004, 0.5), (2.6798475, 1.0), (2.68363, 0.5), (2.6965975, 0.5), (2.8934827000000003, 0.2222222222222222), (2.9099077, 0.4444444444444444), (2.9263327, 0.6666666666666666), (2.9427577, 0.4444444444444444), (2.9591827, 0.2222222222222222), (6.569858000000001, 0.5), (6.589858, 0.5), (6.750352400000001, 0.5), (6.7703524, 0.5), (6.9724827000000005, 0.25), (6.9924827, 0.5), (7.0124827, 0.25)]",CCCN(CCC)C1CCc2cccc(O)c2C1,0.5217391304347826,0.5-0.7
21,21,21,AZ10720790,c1ccc(C2CC2)c(OCC2NCCN2)c1,c1cc(ccc1OCC1NCCN1)C1CC1,"[[0.6060375, 0.0574375], [0.6177375, 0.0574375], [0.6219125000000001, 0.0574375], [0.6225375, 0.0574375], [0.6298874999999999, 0.0574375], [0.6336125000000001, 0.0574375], [0.6342375, 0.0574375], [0.6384125, 0.0574375], [0.6415875, 0.0574375], [0.6457625, 0.0574375], [0.6463874999999999, 0.0574375], [0.6501125000000001, 0.0574375], [0.6574625000000001, 0.0574375], [0.6580874999999999, 0.0574375], [0.6622625, 0.0574375], [0.6739625, 0.0574375], [0.87, 0.0398125], [0.8817, 0.0398125], [0.8865, 0.0398125], [0.889525, 0.0398125], [0.892275, 0.0398125], [0.8982, 0.0398125], [0.901225, 0.0398125], [0.9039750000000001, 0.0398125], [0.906025, 0.0398125], [0.908775, 0.0398125], [0.9118, 0.0398125], [0.917725, 0.0398125], [0.920475, 0.0398125], [0.9235000000000001, 0.0398125], [0.9283, 0.0398125], [0.9400000000000001, 0.0398125], [2.0316, 0.0600625], [2.0474750000000004, 0.0600625], [2.051125, 0.0600625], [2.0633500000000007, 0.0600625], [2.067, 0.0600625], [2.0706499999999997, 0.0600625], [2.0828750000000005, 0.0600625], [2.086525, 0.0600625], [2.1024000000000003, 0.0600625], [2.7102375, 0.0686875], [2.7253875, 0.0686875], [2.7254875, 0.0686875], [2.7262874999999998, 0.0686875], [2.7333125000000003, 0.0686875], [2.7406375, 0.0686875], [2.7414375, 0.0686875], [2.7415374999999997, 0.0686875], [2.7484625000000005, 0.0686875], [2.7485625000000002, 0.0686875], [2.7493625, 0.0686875], [2.7566875, 0.0686875], [2.7637125000000005, 0.0686875], [2.7645125000000004, 0.0686875], [2.7646125, 0.0686875], [2.7797625000000004, 0.0686875], [2.8452624999999996, 0.0584375], [2.8604125, 0.0584375], [2.8605124999999996, 0.0584375], [2.8632624999999994, 0.0584375], [2.8683375, 0.0584375], [2.8756625, 0.0584375], [2.8784124999999996, 0.0584375], [2.8785124999999994, 0.0584375], [2.8834875, 0.0584375], [2.8835875, 0.0584375], [2.8863375, 0.0584375], [2.8936624999999996, 0.0584375], [2.8987375, 0.0584375], [2.9014875, 0.0584375], [2.9015874999999998, 0.0584375], [2.9167375, 0.0584375], [3.793625, 0.9815], [3.8063749999999996, 0.9815], [4.4502500000000005, 0.24525], [4.463, 0.4905], [4.47575, 0.24525], [6.778925, 0.388], [6.799074999999999, 0.388], [6.799575, 0.4785], [6.818425, 0.4785], [6.8461, 0.194], [6.86495, 0.194], [6.86505, 0.194], [6.883900000000001, 0.194], [7.10485, 0.19175], [7.125, 0.3835], [7.14515, 0.19175]]",AZ10720790,SN1013616272,c1ccc(C2CC2)c(OCC2NCCN2)c1,c1cc(C2CC2)ccc1OCC1NCCN1,c1ccc(C2CC2)c(OCC2NCCN2)c1,"[(0.73163517, 0.3333333333333333), (0.7337046399999999, 0.3333333333333333), (0.7501351700000001, 0.6666666666666666), (0.75220464, 0.6666666666666666), (0.76863517, 0.6666666666666666), (0.7707046399999999, 0.6666666666666666), (0.7871351700000001, 0.3333333333333333), (0.78920464, 0.3333333333333333), (1.6222191, 0.1111111111111111), (1.6409691, 0.2222222222222222), (1.6597191, 0.3333333333333333), (1.6784691, 0.2222222222222222), (1.6972191, 0.1111111111111111), (3.3067995999999997, 0.5), (3.3149254, 0.5), (3.3225496, 1.0), (3.3306754, 1.0), (3.3382996, 0.5), (3.3464254, 0.5), (4.2019303, 1), (4.216680299999999, 1), (4.6437473, 0.5), (4.6594973, 1.0), (4.6752473, 0.5), (6.860272, 0.25), (6.880272, 0.5), (6.900271999999999, 0.25), (6.9924740000000005, 0.5), (7.012474, 0.5), (7.247383, 0.25), (7.267383, 0.5), (7.287382999999999, 0.25), (7.294618000000001, 0.5), (7.314618, 0.5)]",c1ccc(C2CC2)c(OCC2NCCN2)c1,0.5263157894736842,0.5-0.7
24,24,24,AZ10139651,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,Fc1ccc(cc1)C(=O)C1CCN(CCC2=CN=C3C=CC(C)=CN3C2=O)CC1,"[[1.8995, 0.1193125], [1.90825, 0.1193125], [1.91075, 0.1193125], [1.9195, 0.1193125], [1.922, 0.1193125], [1.92925, 0.1193125], [1.93075, 0.1193125], [1.9363750000000002, 0.1324375], [1.938, 0.1193125], [1.9405, 0.1193125], [1.9476250000000002, 0.1324375], [1.94925, 0.1193125], [1.9517499999999999, 0.1193125], [1.955125, 0.1324375], [1.9605, 0.1193125], [1.963875, 0.1324375], [1.9661250000000001, 0.1324375], [1.966375, 0.1324375], [1.975125, 0.1324375], [1.977375, 0.1324375], [1.9826249999999999, 0.1324375], [1.984875, 0.1324375], [1.993625, 0.1324375], [1.9938749999999998, 0.1324375], [1.996125, 0.1324375], [2.004875, 0.1324375], [2.0123749999999996, 0.1324375], [2.023625, 0.1324375], [2.4, 2.988], [2.4869999999999997, 0.24575], [2.49825, 0.24575], [2.5144999999999995, 0.24575], [2.5182499999999997, 0.24575], [2.52575, 0.24575], [2.5295, 0.24575], [2.5457499999999995, 0.24575], [2.557, 0.24575], [2.63375, 0.4975], [2.653, 0.995], [2.67225, 0.4975], [2.736375, 0.250375], [2.745125, 0.250375], [2.747625, 0.250375], [2.7563750000000002, 0.250375], [2.767625, 0.250375], [2.776375, 0.250375], [2.778875, 0.250375], [2.7876250000000002, 0.250375], [2.80375, 0.5005], [2.823, 1.001], [2.84225, 0.5005], [3.3235000000000006, 0.0605625], [3.3422500000000004, 0.121125], [3.361, 0.0605625], [3.37975, 0.121125], [3.3985, 0.0605625], [7.139475, 0.4965], [7.161, 0.993], [7.182524999999999, 0.4965], [7.272875, 0.24875], [7.2893, 0.24875], [7.2907, 0.24875], [7.307125, 0.24875], [7.5392874999999995, 0.498], [7.5607125, 0.498], [7.654075, 0.2485], [7.6705, 0.2485], [7.6755, 0.2485], [7.691925, 0.2485], [8.0442375, 0.995], [8.0657625, 0.995], [8.7710875, 0.4975], [8.788912499999999, 0.4975]]",AZ10139651,SN1039545611,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,Cc1ccc2ncc(CCN3CCC(C(=O)c4ccc(F)cc4)CC3)c(=O)n2c1,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,"[(1.8772124000000001, 0.3333333333333333), (1.8877667, 0.3333333333333333), (1.8957124, 0.6666666666666666), (1.9062667, 0.6666666666666666), (1.9142124, 0.6666666666666666), (1.9247667, 0.6666666666666666), (1.9327124, 0.3333333333333333), (1.9432667, 0.3333333333333333), (2.3973505999999998, 0.5), (2.4141006, 1.0), (2.4308506, 0.5), (2.5141169999999997, 0.5), (2.5183877, 0.5), (2.529867, 1.0), (2.5341377, 1.0), (2.543897, 3), (2.545617, 0.5), (2.5498877, 0.5), (2.6478886, 0.5), (2.6636386, 1.0), (2.6793886000000002, 0.5), (3.5209025, 0.1111111111111111), (3.5396525000000003, 0.2222222222222222), (3.5584025, 0.3333333333333333), (3.5771525, 0.2222222222222222), (3.5959025000000002, 0.1111111111111111), (7.0588746, 0.25), (7.0788746, 0.5), (7.098874599999999, 0.25), (7.156976, 0.5), (7.157363, 0.5), (7.176976, 0.5), (7.177363, 0.5), (7.4848137, 0.25), (7.5048137, 0.5), (7.524813699999999, 0.25), (7.712366, 0.5), (7.722128400000001, 0.5), (7.732366, 0.5), (7.7421284, 0.5), (7.991636, 0.5), (8.011636, 0.5), (8.637274, 0.5), (8.657274, 0.5)]",Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,0.5428571428571428,0.5-0.7
26,26,26,AZ10011150,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,O=C(O)CCc1nc(oc1c1ccccc1)c1ccccc1,"[[2.5225, 0.487], [2.541, 0.974], [2.5595, 0.487], [3.2375, 0.49175], [3.256, 0.9835], [3.2744999999999997, 0.49175], [7.310575, 0.13975], [7.329, 0.2795], [7.347424999999999, 0.13975], [7.402575000000001, 0.15425], [7.421, 0.3085], [7.439425, 0.15425], [7.4413, 0.5255], [7.4490875, 0.22975], [7.460699999999999, 0.5255], [7.467512500000001, 0.22975], [7.468487499999999, 0.22975], [7.4869125, 0.22975], [7.511125, 0.354], [7.53, 0.708], [7.548875000000001, 0.354], [7.6815625, 0.634], [7.7004375, 0.634]]",AZ10011150,SN0013872791,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,O=C(O)CCc1nc(-c2ccccc2)oc1-c1ccccc1,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,"[(2.5818459, 0.5), (2.5985959, 1.0), (2.6153459, 0.5), (2.7002848, 0.5), (2.7170348, 1.0), (2.7337848, 0.5), (7.408019500000001, 0.25), (7.4161954, 0.25), (7.4280195, 0.5), (7.4361954, 0.5), (7.4480195, 0.25), (7.4561953999999995, 0.25), (7.5322594, 0.25), (7.534158000000001, 0.25), (7.535764, 0.25), (7.5364456, 0.25), (7.5522594, 0.5), (7.554158, 0.5), (7.555764, 0.5), (7.5564456, 0.5), (7.572259399999999, 0.25), (7.574158, 0.25), (7.5757639999999995, 0.25), (7.5764456, 0.25), (7.6851177, 0.5), (7.699178000000001, 0.5), (7.7051177, 0.5), (7.7090616, 0.5), (7.719178, 0.5), (7.726730000000001, 0.5), (7.7290616, 0.5), (7.74673, 0.5)]",O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,0.575,0.5-0.7
3,3,3,AZ11919687,Cc1ccsc1/C=C/C1=NCCCN1C,CN1CCCN=C1/C=C/c1ccc(C)s1,"[[1.6687499999999997, 0.03265625], [1.6837499999999999, 0.03265625], [1.69875, 0.03265625], [1.6992499999999997, 0.03265625], [1.71375, 0.03265625], [1.7142499999999998, 0.03265625], [1.7287500000000002, 0.03265625], [1.72925, 0.03265625], [1.7387499999999998, 0.03321875], [1.74425, 0.03265625], [1.75375, 0.03321875], [1.7592500000000002, 0.03265625], [1.76875, 0.03321875], [1.7692499999999998, 0.03321875], [1.7837500000000002, 0.03321875], [1.78425, 0.03321875], [1.7987500000000003, 0.03321875], [1.79925, 0.03321875], [1.8142500000000001, 0.03321875], [1.8292500000000003, 0.03321875], [2.079, 2.936], [2.8584125, 0.200875], [2.8734124999999997, 0.200875], [2.8884124999999994, 0.200875], [2.8895875, 0.200875], [2.893, 2.392], [2.9045875, 0.200875], [2.9195874999999996, 0.200875], [2.9284125000000003, 0.124625], [2.9434125, 0.124625], [2.9584124999999997, 0.124625], [2.9595875000000005, 0.124625], [2.9745875, 0.124625], [2.9895875, 0.124625], [3.3153750000000004, 0.113125], [3.330375, 0.113125], [3.3453749999999998, 0.113125], [3.3483750000000003, 0.11], [3.348625, 0.113125], [3.363375, 0.11], [3.363625, 0.113125], [3.3783749999999997, 0.11], [3.3786249999999995, 0.113125], [3.381625, 0.11], [3.396625, 0.11], [3.4116249999999995, 0.11], [6.0497375, 0.4885], [6.0882625, 0.4885], [6.735625, 0.489], [6.748375, 0.489], [7.2847375, 0.4945], [7.304625, 0.478], [7.317375, 0.478], [7.3232625, 0.4945]]",AZ11919687,SN1002128888,Cc1ccsc1/C=C/C1=NCCCN1C,Cc1ccc(/C=C/C2=NCCCN2C)s1,Cc1ccsc1/C=C/C1=NCCCN1C,"[(1.7778026, 0.2222222222222222), (1.7942276000000001, 0.4444444444444444), (1.8106526, 0.6666666666666666), (1.8270776, 0.4444444444444444), (1.8435026, 0.2222222222222222), (2.2617767, 3), (3.1843874, 0.5), (3.2001374, 1.0), (3.2158874, 0.5), (3.3551161, 3), (3.3736289999999998, 0.5), (3.389379, 1.0), (3.405129, 0.5), (6.5800223, 0.5), (6.6000223, 0.5), (6.769838399999999, 1), (6.7870884, 1), (7.0090084, 1), (7.026258400000001, 1), (7.1941237000000005, 0.5), (7.2141237, 0.5)]",Cc1ccsc1/C=C/C1=NCCCN1C,0.5813953488372093,0.5-0.7
23,23,23,AZ11132517,CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C,COc1ccc2CC[C@@H](NCCC)[C@@H](C)c2c1,"[[0.767625, 0.7395], [0.786, 1.479], [0.8043750000000001, 0.7395], [1.1232499999999999, 1.482], [1.14075, 1.482], [1.3184250000000002, 0.068125], [1.332975, 0.068125], [1.3346000000000002, 0.068125], [1.3393500000000003, 0.068125], [1.345625, 0.48325], [1.34915, 0.068125], [1.349925, 0.068125], [1.3539, 0.068125], [1.3555250000000003, 0.068125], [1.364, 0.9665], [1.3644749999999999, 0.068125], [1.3661, 0.068125], [1.3700750000000002, 0.068125], [1.3708500000000001, 0.068125], [1.38065, 0.068125], [1.3823750000000001, 0.48325], [1.3854, 0.068125], [1.3870250000000002, 0.068125], [1.401575, 0.068125], [2.0716125, 0.0605], [2.0861625, 0.121], [2.0877874999999997, 0.0605], [2.1007124999999998, 0.0605], [2.1023374999999995, 0.121], [2.1031125000000004, 0.0605], [2.1168874999999994, 0.0605], [2.1176625000000002, 0.121], [2.1192875, 0.0605], [2.1322125, 0.0605], [2.1338375, 0.121], [2.1483874999999997, 0.0605], [2.5269375000000003, 0.0625625], [2.5410625000000002, 0.0625625], [2.5449375, 0.0625625], [2.5549375, 0.0625625], [2.5590625, 0.0625625], [2.5629375, 0.0625625], [2.5639125000000007, 0.0623125], [2.5690625, 0.0625625], [2.5729374999999997, 0.0625625], [2.5770625, 0.0625625], [2.5780875000000005, 0.0623125], [2.5819125000000005, 0.0623125], [2.5870624999999996, 0.0625625], [2.5909374999999994, 0.0625625], [2.5919125000000003, 0.0623125], [2.5960875000000003, 0.0623125], [2.5999125000000003, 0.0623125], [2.6050624999999994, 0.0625625], [2.6060875, 0.0623125], [2.6099125, 0.0623125], [2.6140875, 0.0623125], [2.6240875, 0.0623125], [2.6279125, 0.0623125], [2.6420874999999997, 0.0623125], [2.6635125000000004, 0.12075], [2.6780625000000002, 0.12075], [2.6844375000000005, 0.12075], [2.6989875000000003, 0.12075], [2.7010125, 0.12075], [2.7098500000000003, 0.0723125], [2.7155625, 0.12075], [2.7219375, 0.12075], [2.726025, 0.0723125], [2.7296250000000004, 0.0723125], [2.7364875, 0.12075], [2.7409625, 0.11225], [2.7422, 0.144625], [2.7458, 0.0723125], [2.7549875000000004, 0.11225], [2.7555125, 0.11225], [2.758375, 0.0723125], [2.761975, 0.144625], [2.7695375, 0.11225], [2.77815, 0.0723125], [2.7784625, 0.11225], [2.7924875, 0.11225], [2.7930124999999997, 0.11225], [2.8070375, 0.11225], [3.137, 0.060375], [3.1545, 0.060375], [3.172, 0.18112499999999998], [3.1895000000000002, 0.18112499999999998], [3.2070000000000003, 0.060375], [3.812, 2.966], [6.756875, 0.505], [6.769, 0.5105], [6.775125, 0.505], [6.789, 0.5105], [7.026875, 0.24625], [7.0451250000000005, 0.24625], [7.046875, 0.24625], [7.065125, 0.24625]]",AZ11132517,SN1039885387,CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C,CCCN[C@@H]1CCc2ccc(OC)cc2[C@@H]1C,CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C,"[(0.76828014, 0.5), (0.78403014, 1.0), (0.7997801400000001, 0.5), (1.1685655, 1.5), (1.1838155, 1.5), (1.3868695, 0.16666666666666666), (1.4043694999999998, 0.3333333333333333), (1.4218695, 0.5), (1.4393695, 0.5), (1.4568695, 0.3333333333333333), (1.4743694999999999, 0.16666666666666666), (1.5262152, 0.3333333333333333), (1.5447152, 0.6666666666666666), (1.5632152, 0.6666666666666666), (1.5817151999999999, 0.3333333333333333), (2.6096802, 3), (2.744303, 0.5), (2.760053, 1.0), (2.7758030000000002, 0.5), (2.8090485, 0.5), (2.8257985, 1.0), (2.8425485, 0.5), (2.9110704, 0.3333333333333333), (2.9295704, 0.6666666666666666), (2.9480704, 0.6666666666666666), (2.9665704, 0.3333333333333333), (3.720762, 3), (6.635384500000001, 0.5), (6.6553845, 0.5), (6.6679354, 0.5), (6.6879354, 0.5), (6.9730363, 0.25), (6.9930363, 0.5), (7.0130363, 0.25)]",CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C,0.5833333333333334,0.5-0.7
12,12,12,AZ12093396,CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3,CN1CC[C@H]([C@@H]2OC(=O)c3c2ccc2OCOc23)c2cc3OCOc3cc21,"[[2.533, 2.799], [2.5393875, 0.159375], [2.5543875, 0.159375], [2.5693874999999995, 0.159375], [2.5766125000000004, 0.159375], [2.5916125, 0.159375], [2.6047875000000005, 0.121625], [2.6066124999999998, 0.159375], [2.6197875, 0.121625], [2.6347875, 0.121625], [2.6372125000000004, 0.121625], [2.6522125, 0.121625], [2.6672124999999998, 0.121625], [2.8713874999999995, 0.121625], [2.8863874999999997, 0.24325], [2.9013875, 0.121625], [2.9086125, 0.121625], [2.9236125, 0.24325], [2.9386125, 0.121625], [3.0687875, 0.122], [3.0837875, 0.244], [3.0987875000000003, 0.122], [3.1012125, 0.122], [3.1162125, 0.244], [3.1312125, 0.122], [3.8851625000000003, 0.495], [3.8948375, 0.495], [5.4341625, 0.495], [5.4438375, 0.495], [5.943, 1.981], [6.183, 1.981], [6.66, 0.99], [6.7873125, 0.5185], [6.804, 0.937], [6.8066875, 0.5185], [7.0783125, 0.495], [7.0976875, 0.495]]",AZ12093396,SN1075832064,CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3,CN1CC[C@H]([C@@H]2OC(=O)c3c2ccc2c3OCO2)c2cc3c(cc21)OCO3,CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3,"[(2.4128942, 3), (2.6728316, 0.5), (2.6895816, 1.0), (2.7063316, 0.5), (3.1045228999999996, 0.5), (3.1202729, 1.0), (3.1360229, 0.5), (3.897266, 1), (3.914516, 1), (5.5409193, 1), (5.5581693, 1), (6.1089787, 2), (6.15703, 2), (6.3123617, 1), (6.7712235, 1), (7.037603000000001, 0.5), (7.057603, 0.5), (7.0612807, 0.5), (7.0812807, 0.5)]",CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3,0.5964912280701754,0.5-0.7
19,19,19,AZ10006736,CCN(CC)CCOC(=O)c1ccc(N)cc1,Nc1ccccc1C(=O)OCCN(CC)CC,"[[0.882375, 1.28275], [0.9, 2.5655], [0.917625, 1.28275], [2.5286250000000003, 0.51275], [2.543, 1.0255], [2.557375, 0.51275], [2.5685625, 0.3635], [2.5861875000000003, 1.0905], [2.6038125, 1.0905], [2.6214375000000003, 0.3635], [4.240625, 0.49975], [4.255, 0.9995], [4.269375, 0.49975], [6.6213, 1.0005], [6.6427, 1.0005], [7.6823, 1.0005], [7.7036999999999995, 1.0005]]",AZ10006736,SN0029578999,CCN(CC)CCOC(=O)c1ccc(N)cc1,CCN(CC)CCOC(=O)c1ccccc1N,CCN(CC)CCOC(=O)c1ccc(N)cc1,"[(0.9618798, 0.5), (0.9650523, 0.5), (0.9776298, 1.0), (0.9808023, 1.0), (0.9933798, 0.5), (0.9965523000000001, 0.5), (2.8049244, 0.3333333333333333), (2.8049923, 0.3333333333333333), (2.8224244, 0.6666666666666666), (2.8224923, 0.6666666666666666), (2.8399244, 0.6666666666666666), (2.8399923, 0.6666666666666666), (2.8574244, 0.3333333333333333), (2.8574923, 0.3333333333333333), (2.9355629999999997, 0.5), (2.951313, 1.0), (2.967063, 0.5), (4.4105295, 0.5), (4.4262795, 1.0), (4.442029499999999, 0.5), (6.703432500000001, 0.5), (6.721445500000001, 0.5), (6.7234325, 0.5), (6.7414455, 0.5), (7.577664, 0.5), (7.593063000000001, 0.5), (7.597664, 0.5), (7.613063, 0.5)]",CCN(CC)CCOC(=O)c1ccc(N)cc1,0.6,0.5-0.7
8,8,8,AZ10015679,CC(C)NC[C@H](O)COc1cccc2ccccc12,CC(C)NC[C@H](O)COc1ccc2ccccc2c1,"[[0.9920875, 2.969], [1.0079125, 2.969], [2.5611125, 0.1225], [2.5748125, 0.1225], [2.5848125, 0.1225], [2.5914875000000004, 0.1225], [2.5985125, 0.1225], [2.6051875000000004, 0.1225], [2.6151875, 0.1225], [2.6288875000000003, 0.1225], [2.664525, 0.1335], [2.68035, 0.267], [2.683825, 0.1335], [2.6961749999999998, 0.1335], [2.69965, 0.267], [2.715475, 0.1335], [2.7629625, 0.24775], [2.7766625, 0.24775], [2.7933375000000003, 0.24775], [2.8070375000000003, 0.24775], [3.8869000000000002, 0.124125], [3.8986000000000005, 0.124125], [3.9057, 0.124125], [3.9106, 0.124125], [3.9174, 0.124125], [3.9223000000000003, 0.124125], [3.9294, 0.124125], [3.9411, 0.124125], [3.9536875, 0.25], [3.9724874999999997, 0.25], [3.9775125000000005, 0.25], [3.9963125, 0.25], [4.1530875, 0.4945], [4.1769125, 0.4945], [6.879425, 0.495], [6.898575, 0.495], [7.3801250000000005, 0.2475], [7.4, 0.495], [7.419875, 0.2475], [7.480812500000001, 0.264], [7.4990375, 0.264], [7.5009625, 0.264], [7.519187499999999, 0.264], [7.525725, 0.283], [7.526062499999999, 0.4225], [7.54395, 0.283], [7.5459375, 0.4225], [7.54605, 0.283], [7.564274999999999, 0.283], [7.846925000000001, 0.4925], [7.867075, 0.4925], [8.2498375, 0.4925], [8.2701625, 0.4925]]",AZ10015679,SN1127318675,CC(C)NC[C@H](O)COc1cccc2ccccc12,CC(C)NC[C@H](O)COc1ccc2ccccc2c1,CC(C)NC[C@H](O)COc1cccc2ccccc12,"[(1.0820502, 1.5), (1.0973002, 1.5), (1.1006738, 1.5), (1.1159238, 1.5), (2.9313054, 1), (2.9460554, 1), (3.1999029, 0.0625), (3.2159029, 0.125), (3.2319029, 0.1875), (3.2479029, 0.25), (3.2639029, 0.1875), (3.2799029, 0.125), (3.2959029, 0.0625), (4.0892046, 0.2222222222222222), (4.1056296, 0.4444444444444444), (4.1220546, 0.6666666666666666), (4.1384796, 0.4444444444444444), (4.1414926, 1), (4.1549046, 0.2222222222222222), (4.1562426, 1), (6.8499017, 0.5), (6.8699017, 0.5), (7.146820000000001, 0.5), (7.16682, 0.5), (7.2080593, 0.25), (7.2280593, 0.5), (7.2480592999999995, 0.25), (7.332272000000001, 0.25), (7.352272, 0.5), (7.372272, 0.25), (7.548933000000001, 0.25), (7.568933, 0.5), (7.588933, 0.25), (7.592910300000001, 0.5), (7.6129103, 0.5), (7.8904376, 0.5), (7.9104376, 0.5)]",CC(C)NC[C@H](O)COc1cccc2ccccc12,0.6046511627906976,0.5-0.7
6,6,6,AZ10626718,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,COc1c(ccc(N)c1Br)C(=O)NCCN(CC)CC,"[[0.982375, 1.5], [1.0, 3.0], [1.017625, 1.5], [2.52275, 0.50275], [2.538, 1.0055], [2.55325, 0.50275], [2.6105625, 0.39875], [2.6281875, 1.19625], [2.6458125, 1.19625], [2.6634375, 0.39875], [3.4025625, 0.24575], [3.4181875, 0.73725], [3.4338125, 0.73725], [3.4494375, 0.24575], [3.739, 3.034], [6.26, 1.011], [7.869, 1.011]]",AZ10626718,SN1051639941,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,CCN(CC)CCNC(=O)c1ccc(N)c(Br)c1OC,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,"[(0.95245927, 0.5), (0.9558617399999998, 0.5), (0.96820927, 1.0), (0.9716117399999998, 1.0), (0.98395927, 0.5), (0.9873617399999999, 0.5), (2.6948518, 0.5), (2.7106018, 1.0), (2.7214161, 0.3333333333333333), (2.7263518, 0.5), (2.7368904, 0.3333333333333333), (2.7389161, 0.6666666666666666), (2.7543904, 0.6666666666666666), (2.7564161, 0.6666666666666666), (2.7718904, 0.6666666666666666), (2.7739161, 0.3333333333333333), (2.7893904000000003, 0.3333333333333333), (3.2163679999999997, 0.5), (3.232118, 1.0), (3.247868, 0.5), (3.8106716000000005, 3), (6.622874, 1), (7.6793613, 1)]",CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,0.62,0.5-0.7
33,33,33,AZ10522930,C[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,O=C(O)[C@H](C)c1ccccc1N1Cc2ccccc2C1=O,"[[1.46025, 1.495], [1.4777500000000001, 1.495], [3.88075, 0.12325], [3.89825, 0.36975], [3.91575, 0.36975], [3.93325, 0.12325], [4.7258000000000004, 0.5015], [4.7662, 0.5015], [4.7958, 0.5015], [4.8362, 0.5015], [7.2513125, 0.9975], [7.2706875, 0.9975], [7.361225, 0.62775], [7.3783125, 0.4045], [7.38, 1.2555], [7.3976875, 0.4045], [7.398775, 0.62775], [7.4872250000000005, 0.25], [7.506, 0.5], [7.524775, 0.25], [7.6058125, 0.4985], [7.624187500000001, 0.4985], [7.9317, 0.4985], [7.9502999999999995, 0.4985]]",AZ10522930,SN0150184184,C[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,C[C@@H](C(=O)O)c1ccccc1N1Cc2ccccc2C1=O,C[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,"[(1.5624695, 1.5), (1.5777195, 1.5), (4.6435643, 1.5), (4.6588143, 1.5), (5.2023396, 2), (7.0731864, 0.5), (7.0931864, 0.5), (7.1322665, 0.5), (7.1522665, 0.5), (7.161353, 0.5), (7.171973, 0.25), (7.181353, 0.5), (7.191973, 0.5), (7.2119729999999995, 0.25), (7.4140024, 0.5), (7.4270754000000005, 0.5), (7.4340024, 0.5), (7.4470754, 0.5), (7.6034370000000004, 0.25), (7.623437, 0.5), (7.643437, 0.25), (7.8473544, 0.5), (7.8673544, 0.5)]",C[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,0.6444444444444445,0.5-0.7
20,20,20,AZ12227950,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,Cc1cc(ncc1)\C(=C\CN1CCCC1)c1ccccc1,"[[1.909125, 0.02940625], [1.92475, 0.02940625], [1.9261249999999999, 0.02940625], [1.940375, 0.02940625], [1.9416250000000002, 0.02940625], [1.9417499999999999, 0.02940625], [1.9431249999999998, 0.02940625], [1.9572500000000002, 0.02940625], [1.9573749999999999, 0.02940625], [1.958625, 0.02940625], [1.9587499999999998, 0.02940625], [1.9728750000000002, 0.02940625], [1.97425, 0.02940625], [1.9743749999999998, 0.02940625], [1.975625, 0.02940625], [1.979125, 0.03209375], [1.989875, 0.02940625], [1.99125, 0.02940625], [1.99475, 0.03209375], [1.9961250000000001, 0.03209375], [2.006875, 0.02940625], [2.010375, 0.03209375], [2.0116249999999996, 0.03209375], [2.01175, 0.03209375], [2.0131250000000005, 0.03209375], [2.0272499999999996, 0.03209375], [2.027375, 0.03209375], [2.028625, 0.03209375], [2.0287500000000005, 0.03209375], [2.0428749999999996, 0.03209375], [2.04425, 0.03209375], [2.0443750000000005, 0.03209375], [2.0456250000000002, 0.03209375], [2.059875, 0.03209375], [2.0612500000000002, 0.03209375], [2.0768750000000002, 0.03209375], [2.345, 2.922], [2.8562499999999997, 0.12625], [2.8718749999999997, 0.12625], [2.8825, 0.12625], [2.8874999999999997, 0.12625], [2.898125, 0.12625], [2.91375, 0.12625], [2.92625, 0.1235], [2.941875, 0.1235], [2.9525, 0.1235], [2.9575, 0.1235], [2.968125, 0.1235], [2.98375, 0.1235], [3.0208749999999998, 0.9765], [3.037125, 0.9765], [6.49675, 0.243], [6.513, 0.486], [6.52925, 0.243], [7.1839375, 0.559], [7.202062499999999, 0.559], [7.2104125, 0.2845], [7.217874999999999, 0.8965], [7.2233625, 0.2845], [7.2286375, 0.2845], [7.238125, 0.8965], [7.2415875, 0.2845], [7.331874999999999, 0.975], [7.352125, 0.975], [7.764775, 0.24275], [7.783, 0.4855], [7.8012250000000005, 0.24275], [8.556525, 0.487], [8.569475, 0.487]]",AZ12227950,SN0013094489,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,Cc1ccnc(/C(=C/CN2CCCC2)c2ccccc2)c1,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,"[(1.3925513, 0.2222222222222222), (1.4039858, 0.2222222222222222), (1.4089763000000002, 0.4444444444444444), (1.4204108000000002, 0.4444444444444444), (1.4254013, 0.6666666666666666), (1.4368358, 0.6666666666666666), (1.4418263, 0.4444444444444444), (1.4532608, 0.4444444444444444), (1.4582513000000001, 0.2222222222222222), (1.4696858000000002, 0.2222222222222222), (2.5223722, 3), (2.6489262, 0.5), (2.6646762, 1.0), (2.6685776, 0.5), (2.6804262000000003, 0.5), (2.6843276, 1.0), (2.7000776, 0.5), (3.1498165, 1), (3.1645665000000003, 1), (6.774766, 0.25), (6.799766, 0.25), (6.8197659999999996, 0.25), (6.844766, 0.25), (7.089259, 0.5), (7.099868300000001, 0.5), (7.109259, 0.5), (7.1198683, 0.5), (7.139234, 0.5), (7.159234, 0.5), (7.1934423, 0.5), (7.1972484, 0.5), (7.2134423, 0.5), (7.2172484, 0.5), (7.3264255, 0.25), (7.3464255, 0.5), (7.366425499999999, 0.25), (7.481759500000001, 0.25), (7.5017595, 0.5), (7.5217595, 0.25), (8.429179000000001, 0.5), (8.449179, 0.5)]",Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,0.6808510638297872,0.5-0.7
0,0,0,AZ10930573,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,Oc1ccc(cc1NC=O)[C@@H](O)CN[C@H](C)Cc1ccccc1OC,"[[0.973125, 1.489], [0.988875, 1.489], [2.408625, 0.24775], [2.4323749999999995, 0.24775], [2.441625, 0.24775], [2.465375, 0.24775], [2.7348749999999997, 0.2505], [2.746125, 0.2505], [2.767875, 0.2505], [2.7791250000000005, 0.2505], [2.7925, 0.124375], [2.807, 0.24875], [2.8215, 0.124375], [2.8225000000000002, 0.124375], [2.837, 0.24875], [2.8515, 0.124375], [2.983475, 0.122125], [2.9992749999999995, 0.122125], [3.004725, 0.122125], [3.013475, 0.122125], [3.0205249999999997, 0.122125], [3.0292749999999997, 0.122125], [3.0347250000000003, 0.122125], [3.050525, 0.122125], [3.1957500000000003, 0.016], [3.2115, 0.016], [3.2195, 0.016], [3.2272499999999997, 0.016], [3.2352499999999997, 0.016], [3.243, 0.048], [3.2509999999999994, 0.016], [3.2587499999999996, 0.048], [3.2667499999999996, 0.048], [3.2744999999999997, 0.016], [3.2824999999999993, 0.048], [3.2982499999999995, 0.016], [3.693, 2.979], [4.8216375, 0.123], [4.8346125, 0.123], [4.8361374999999995, 0.123], [4.8428875, 0.123], [4.8491125, 0.123], [4.855862500000001, 0.123], [4.8573875, 0.123], [4.870362500000001, 0.123], [6.7503875, 0.766], [6.7537, 0.7455], [6.7716125, 0.766], [6.7743, 0.7455], [6.7817, 0.555], [6.8023, 0.555], [7.0853875, 0.9925], [7.1066125, 0.9925], [7.383, 0.993], [8.37, 0.993]]",AZ10930573,SN1003965023,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,COc1ccccc1C[C@@H](C)NC[C@H](O)c1ccc(O)c(NC=O)c1,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,"[(0.9883104, 1.5), (1.0035604, 1.5), (2.6562918, 1), (2.6735417999999997, 1), (2.9230611, 1), (2.9378111000000002, 1), (3.3289334999999998, 0.16666666666666666), (3.3464335, 0.3333333333333333), (3.3639335, 0.5), (3.3814335, 0.5), (3.3989335, 0.3333333333333333), (3.4164335, 0.16666666666666666), (3.7190475, 3), (4.9466527, 0.5), (4.9634027, 1.0), (4.9801527, 0.5), (6.739879, 0.5), (6.759879, 0.5), (6.7956133, 0.5), (6.815005800000001, 0.5), (6.8156133, 0.5), (6.8350058, 0.5), (6.851187, 0.5), (6.871187, 0.5), (6.93337, 0.5), (6.949979300000001, 0.5), (6.95337, 0.5), (6.9699793, 0.5), (7.702246, 1), (8.245745, 0)]",COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,0.6896551724137931,0.5-0.7
5,5,5,AZ10175972,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,O=C(CCC(=O)O)c1cccc(c1)c1ccccc1,"[[2.43, 0.49975], [2.447, 0.9995], [2.464, 0.49975], [3.053, 0.49975], [3.07, 0.9995], [3.0869999999999997, 0.49975], [7.371575, 0.1985], [7.39, 0.397], [7.408424999999999, 0.1985], [7.501024999999999, 0.33525], [7.52, 0.6705], [7.538975, 0.33525], [7.6583749999999995, 1.001], [7.679625, 1.001], [7.810512500000001, 0.6025], [7.8294875, 0.6025], [8.009375, 1.001], [8.030624999999999, 1.001]]",AZ10175972,SN0017963968,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,O=C(O)CCC(=O)c1cccc(-c2ccccc2)c1,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,"[(2.3155702, 0.5), (2.3323202, 1.0), (2.3490702, 0.5), (3.111085, 0.5), (3.127835, 1.0), (3.144585, 0.5), (7.422756000000001, 0.25), (7.442756, 0.5), (7.462248300000001, 0.25), (7.462756, 0.25), (7.4822483, 0.5), (7.5022483, 0.25), (7.5865226, 0.25), (7.6065226, 0.5), (7.6265225999999995, 0.25), (7.703876500000001, 0.5), (7.7112026, 0.5), (7.7238765, 0.5), (7.7312026, 0.5), (7.7441687, 0.5), (7.758363, 0.5), (7.7641687, 0.5), (7.778363, 0.5), (7.780394, 0.5), (7.795333, 0.5), (7.800394, 0.5), (7.815333, 0.5)]",O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,0.7,0.5-0.7
1,1,1,AZ10282497,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,Oc1cccc(c1)[C@@H]1CC(=O)c2c(cc(O)cc2O)O1,"[[2.7312499999999997, 0.2495], [2.740225, 0.2495], [2.773775, 0.2495], [2.7827500000000005, 0.2495], [3.1531874999999996, 0.24875], [3.1842875, 0.24875], [3.1957125, 0.24875], [3.2268125000000003, 0.24875], [5.4299625, 0.2495], [5.4389375, 0.2495], [5.461062500000001, 0.2495], [5.4700375, 0.2495], [5.845, 1.005], [5.895, 1.005], [6.8044875000000005, 1.0], [6.8255125, 1.0], [7.3144875, 1.0], [7.3355125, 1.0]]",AZ10282497,SN0150207227,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2cccc(O)c2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,"[(2.9347920000000003, 1), (2.952042, 1), (5.4177094, 1), (5.441195, 0.5), (5.457945, 1.0), (5.474695, 0.5), (5.538543, 1), (6.9449034, 0.5), (6.9632950000000005, 0.5), (6.9649034, 0.5), (6.983295, 0.5), (7.370734700000001, 0.5), (7.3718285, 0.5), (7.3907347, 0.5), (7.3918285, 0.5)]",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,0.7317073170731707,0.7-0.8
14,14,14,AZ10642506,CN1CCC[C@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,CN1CCC[C@H]1CCO[C@@](C)(c1ccccc1)c1ccccc1Cl,"[[1.0493999999999999, 0.059625], [1.059025, 0.059625], [1.0639749999999997, 0.059625], [1.0735999999999999, 0.059625], [1.07465, 0.059625], [1.08115, 0.059625], [1.0842750000000003, 0.059625], [1.0892249999999999, 0.059625], [1.0907750000000003, 0.059625], [1.0957249999999998, 0.059625], [1.09885, 0.059625], [1.10535, 0.059625], [1.1064000000000003, 0.059625], [1.1160250000000005, 0.059625], [1.120975, 0.059625], [1.1306000000000003, 0.059625], [1.5241999999999998, 0.03115625], [1.533825, 0.03115625], [1.5396749999999997, 0.03115625], [1.5409499999999998, 0.03115625], [1.5493, 0.03115625], [1.54945, 0.03115625], [1.550575, 0.03115625], [1.5564249999999997, 0.03115625], [1.5567, 0.03115625], [1.5590750000000002, 0.03115625], [1.564925, 0.03115625], [1.56605, 0.03115625], [1.5662, 0.03115625], [1.5663250000000002, 0.03115625], [1.5721749999999999, 0.03115625], [1.57345, 0.03115625], [1.5745500000000001, 0.03115625], [1.5758250000000003, 0.03115625], [1.581675, 0.03115625], [1.5818, 0.03115625], [1.5819500000000002, 0.03115625], [1.5830750000000002, 0.03115625], [1.588925, 0.03115625], [1.5913000000000002, 0.03115625], [1.5915750000000004, 0.03115625], [1.597425, 0.03115625], [1.5985500000000001, 0.03115625], [1.5987000000000002, 0.03115625], [1.6070500000000003, 0.03115625], [1.6083250000000004, 0.03115625], [1.6141750000000001, 0.03115625], [1.6238000000000004, 0.03115625], [1.6412249999999997, 0.033875], [1.65085, 0.033875], [1.6516499999999998, 0.033875], [1.6534749999999996, 0.033875], [1.6579749999999998, 0.033875], [1.661275, 0.033875], [1.6630999999999998, 0.033875], [1.6638999999999997, 0.033875], [1.6676, 0.033875], [1.6683999999999999, 0.033875], [1.6702249999999996, 0.033875], [1.673525, 0.033875], [1.673725, 0.033875], [1.678025, 0.033875], [1.6798499999999998, 0.033875], [1.6806499999999998, 0.033875], [1.6833500000000001, 0.033875], [1.68415, 0.033875], [1.6859749999999998, 0.033875], [1.690275, 0.033875], [1.690475, 0.033875], [1.6937750000000003, 0.033875], [1.6956, 0.033875], [1.6964, 0.033875], [1.7001000000000002, 0.033875], [1.7009, 0.033875], [1.7027249999999998, 0.033875], [1.7060250000000001, 0.033875], [1.7105250000000003, 0.033875], [1.71235, 0.033875], [1.71315, 0.033875], [1.7227750000000002, 0.033875], [1.735, 2.882], [1.7431375, 0.066125], [1.7527625000000002, 0.066125], [1.7553874999999999, 0.066125], [1.7632374999999998, 0.066125], [1.7650125, 0.066125], [1.7728625, 0.066125], [1.7748875000000002, 0.066125], [1.7754874999999997, 0.066125], [1.7809125, 0.0573125], [1.7845125000000004, 0.066125], [1.7851124999999999, 0.066125], [1.7871375, 0.066125], [1.7926625, 0.0573125], [1.7949875, 0.066125], [1.7967625000000003, 0.066125], [1.7969125, 0.0573125], [1.7992624999999998, 0.0573125], [1.8046125000000002, 0.066125], [1.8072374999999998, 0.066125], [1.8086625, 0.0573125], [1.8110125, 0.0573125], 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