Abstract
The data have been obtained from the Sigma-2 Receptor Selective Ligands Database (S2RSLDB) and refined according to the QSAR requirements. These data provide information about a set of 548 Sigma-2 (σ2) receptor ligands selective over Sigma-1 (σ1) receptor. The development of the QSAR model has been undertaken with the use of CORAL software using SMILES, molecular graphs and hybrid descriptors (SMILES and graph together). Data here reported include the regression for σ2 receptor pKi QSAR models. The QSAR model was also employed to predict the σ2 receptor pKi values of the FDA approved drugs that are herewith included.
Specifications Table
| Subject area | Computational Chemistry |
| More specific subject area | Quantitative Structure-Activity Relationship (QSAR) modeling |
| Type of data | Table, figure |
| How data was acquired | Statistical modeling and online databases |
| Data format | Raw and analyzed |
| Experimental factors | The whole dataset consists of 548 σ2 receptor selective ligands which were randomly split and divided into training, invisible training, calibration, and validation sets. |
| Experimental features | The QSAR models have been developed using CORAL software. Chemical structure descriptors and pKi were used as variables. |
| Data source location | Department of Drug Sciences, Department of Chemical Sciences, Department of Mathematics and Computer Sciences, University of Catania, Italy |
| Data accessibility | With this article |
Value of the data
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•
The σ2 receptor is an important target overexpressed in several tumor cell lines and its ligands are currently under clinical evaluation as radiotracers and fluorescence agents.
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QSAR modeling data was generated to provide a method useful in finding or repurposing novel σ2 receptor ligands.
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The model has also been used to predict the σ2 receptor pKi for the FDA-approved drugs.
1. Data
The sigma-2 (σ2) receptor is a peculiar target overexpressed in several tumor cell lines and its ligands are actually under clinical evaluation as positron emission tomography radiotracer and as fluorescence imaging agents [1], [2], [3]. Few selective ligands have been found for the σ2 receptor and in some cases, their finding occurred through an accidental discovery [1], [4]. Data here reported provide information about a set of σ2 receptor ligands, taken from the Sigma-2 Receptor Selective Ligands Database (S2RSLDB), and selective over σ1 receptor, together with their pKi (–logKi) [5]. These latter have been used in building up the first hybrid QSAR model embracing the all set of known σ2 receptor selective ligands [6]. The model has also been used to predict the σ2 receptor pKi for the Food and Drug Administration approved drugs. These latter predicted σ2 receptor pKi data are also here reported.
2. Experimental design, materials and methods
2.1. Dataset preparation
The dataset consists of 548 σ2 receptor selective ligands which were randomly split three times and then divided into training (209 compounds), invisible training (209 compounds), calibration (65 compounds) sets for model development and a validation set (65 compounds) for invisible model validation. The three splits and four sets have been randomly generated, and their pKi minimum, maximum and middle are reported in Table 1.
Table 1.
Analysis of biological endpoint for hybrid models split 1 (pKi).
| Split | Set | Min | Max | Middle |
|---|---|---|---|---|
| Split 1 | Sub-training | 5.49 | 9.68 | 7.58 |
| Calibration | 5.28 | 11.21 | 7.49 | |
| Test | 5.75 | 10.27 | 7.74 | |
| Validation | 5.11 | 10.39 | 7.61 | |
| Split 2 | Sub-training | 5.15 | 10.39 | 7.56 |
| Calibration | 5.28 | 11.21 | 7.48 | |
| Test | 5.44 | 9.48 | 7.72 | |
| Validation | 5.11 | 9.64 | 7.73 | |
| Split 3 | Sub-training | 5.49 | 10.39 | 7.58 |
| Calibration | 5.11 | 11.21 | 7.57 | |
| Test | 5.87 | 9.25 | 7.46 | |
| Validation | 5.75 | 9.55 | 7.63 |
2.2. QSAR model development
QSAR models have been developed with the use of the software CORAL [7]. Once the splits and sets were determined, nine models were developed and statistical quality recorded. Differences of these models consist in the way molecular structures have been depicted the software. Thus, in Table 2 regressions for the σ2 receptor pKi models using SMILES, molecular graphs and hybrid descriptors (SMILES and graph together) are reported. While in Table 3 is reported the statistical quality of models of the σ2 receptor pKi.
Table 2.
Regression for the σ2 receptor pKi models with CORAL.
| Model | Split | Regression equation |
|---|---|---|
| Hybrid | Split 1 | pKi_σ2=3.5937472(±0.0139734)+0.0352642(±0.0001213)*DCW(0,16) |
| Split 2 | pKi_σ2=-0.0004350(±0.0186857)+0.0669362(±0.0001660)*DCW(1,28) | |
| Split 3 | pKi_σ2=2.3676460(±0.0172891)+0.0412001(±0.0001328) *DCW(0,18) | |
| SMILES | Split 1 | pKi_σ2=5.7680429(±0.0082114)+0.0679366(±0.0002918)*DCW(1,15) |
| Split 2 | pKi_σ2=5.2628160(±0.0099547)+0.0772202(±0.0003166)*DCW(1,15) | |
| Split 3 | pKi_σ2=5.6659516(±0.0085196)+0.0672643(±0.0002911)*DCW(1,15) | |
| Graph | Split 1 | pKi_σ2=4.8227545(±0.0123932)+0.0523695(±0.0002307)*DCW(0,18) |
| Split 2 | pKi_σ2=5.7198837(±0.0113859)+0.0328674(±0.0001962)*DCW(3,14) | |
| Split 3 | pKi_σ2=5.2942263(±0.0123925)+0.0367420(±0.0001880)*DCW(3,16) |
Table 3.
Statistical quality of models of the σ2 receptor pKi.
| Model | Split | Set | T* | N* | n | r2 | q2 | s | Fcalc | F(0.05,1,n–2) | p-Value |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Hybrid | Split 1 | Sub-training | 0 | 16 | 209 | 0.6475 | 0.6409 | 0.502 | 380 | 253.70 | 0.041 |
| Calibration | 209 | 0.6475 | 0.6399 | 0.547 | 380 | 253.70 | 0.041 | ||||
| Test | 65 | 0.7463 | 0.7253 | 0.440 | 185 | 252.30 | 0.058 | ||||
| Validation | 65 | 0.7990 | 0.444 | 254 | 252.30 | 0.049 | |||||
| Split 2 | Sub-training | 1 | 29 | 209 | 0.7659 | 0.7617 | 0.435 | 677 | 253.70 | 0.031 | |
| Calibration | 209 | 0.7364 | 0.7317 | 0.464 | 578 | 253.70 | 0.033 | ||||
| Test | 65 | 0.7672 | 0.7522 | 0.497 | 208 | 252.30 | 0.055 | ||||
| Validation | 65 | 0.7559 | 0.478 | 195 | 252.30 | 0.057 | |||||
| Split 3 | Sub-training | 0 | 18 | 209 | 0.7087 | 0.7028 | 0.473 | 503 | 253.70 | 0.036 | |
| Calibration | 209 | 0.7117 | 0.7068 | 0.560 | 511 | 253.70 | 0.035 | ||||
| Test | 65 | 0.7755 | 0.7595 | 0.345 | 218 | 252.30 | 0.054 | ||||
| Validation | 65 | 0.7607 | 0.393 | 200 | 252.30 | 0.056 | |||||
| SMILES | Split 1 | Sub-training | 1 | 15 | 209 | 0.5273 | 0.5187 | 0.582 | 231 | 253.70 | 0.052 |
| Calibration | 209 | 0.5289 | 0.5185 | 0.622 | 232 | 253.70 | 0.052 | ||||
| Test | 65 | 0.5631 | 0.5308 | 0.578 | 81 | 252.30 | 0.088 | ||||
| Validation | 65 | 0.6842 | 0.555 | 136 | 252.30 | 0.068 | |||||
| Split 2 | Sub-training | 1 | 15 | 209 | 0.5570 | 0.5489 | 0.598 | 260 | 253.70 | 0.050 | |
| Calibration | 209 | 0.5427 | 0.5330 | 0.619 | 246 | 253.70 | 0.051 | ||||
| Test | 65 | 0.5956 | 0.5569 | 0.618 | 93 | 252.30 | 0.082 | ||||
| Validation | 65 | 0.6946 | 0.496 | 143 | 252.30 | 0.066 | |||||
| Split 3 | Sub-training | 0 | 17 | 209 | 0.5766 | 0.5681 | 0.570 | 282 | 253.70 | 0.047 | |
| Calibration | 209 | 0.5758 | 0.5678 | 0.666 | 281 | 253.70 | 0.048 | ||||
| Test | 65 | 0.4679 | 0.4351 | 0.516 | 55 | 252.30 | 0.107 | ||||
| Validation | 65 | 0.5858 | 0.526 | 89 | 252.30 | 0.084 | |||||
| Graph | Split 1 | Sub-training | 0 | 18 | 209 | 0.5058 | 0.4969 | 0.595 | 212 | 253.70 | 0.055 |
| Calibration | 209 | 0.4963 | 0.4852 | 0.645 | 204 | 253.70 | 0.056 | ||||
| Test | 65 | 0.5919 | 0.5334 | 0.565 | 91 | 252.30 | 0.083 | ||||
| Validation | 65 | 0.5804 | 0.652 | 87 | 252.30 | 0.085 | |||||
| Split 2 | Sub-training | 3 | 14 | 209 | 0.4194 | 0.4076 | 0.684 | 150 | 253.70 | 0.065 | |
| Calibration | 209 | 0.4289 | 0.4163 | 0.690 | 155 | 253.70 | 0.064 | ||||
| Test | 65 | 0.6698 | 0.6480 | 0.503 | 128 | 252.30 | 0.070 | ||||
| Validation | 65 | 0.5989 | 0.527 | 94 | 252.30 | 0.082 | |||||
| Split 3 | Sub-training | 3 | 16 | 209 | 0.4966 | 0.4864 | 0.621 | 204 | 253.70 | 0.056 | |
| Calibration | 209 | 0.4957 | 0.4864 | 0.697 | 203 | 253.70 | 0.056 | ||||
| Test | 65 | 0.4198 | 0.3804 | 0.542 | 46 | 252.30 | 0.117 | ||||
| Validation | 65 | 0.4358 | 0.608 | 49 | 252.30 | 0.113 |
T* and N* are preferable values for the threshold and the number of epochs, respectively; n is the number of compounds in the set; r2 is the correlation coefficient; q2 is the cross-validated correlation coefficient; s is the root-mean-square error; F is the Fisher F ratio; F(0.05,1,n–2) is the 0.05-quantile of the Fisher׳s distribution F(1,n–2); p-value is the Fisher test׳s significance level.
2.3. QSAR model settings for the best model [hybrid model split 1]
Fig. 1 shows a CORAL screenshot with settings for hybrid model split 1. While in Table 4, the complete list of SMILES and their distribution into the sub-training (+), calibration (–), test (#) and validation (*) sets for σ2 receptor pKi hybrid model split 1 is reported. These data may be prospectively used in finding novel models for σ2 receptor affinity.
Fig. 1.
CORAL validation method for the σ2 receptor pKi hybrid model Split 1.
Table 4.
List of SMILES and their distribution into the sub-training (+), calibration (–), test (#) and validation (*) for hybrid model split 1.
| – | 549 | [O-][N+](=O)C1=CC=C(C=C1)N1CCN(CCCCN2C(=O)OC3=CC=CC=C23)CC1 | 6.59176 |
| – | 548 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC(F)=C2)C=C(C)C=C1 | 6.497573 |
| – | 547 | O[C@@H]1CC[C@H](OCC2=CC=C(F)C=C2)C[C@H]1N(CC3)CCC3N4CCCCC4 | 6.2652 |
| – | 546 | COC1=C(C=C(Br)C2=C1C=CC=C2)C(=O)NC[C@H]1CCCN1C1CCCCCC1 | 7.244125 |
| – | 542 | CN(CC1CCCCC1)C1C2C3CC4C5CC(C2C35)C14 | 7.854 |
| – | 540 | CN(CC1=CC=CN=C1)C1C2C3CC4C5CC(C2C35)C14 | 6.055024 |
| – | 539 | C(CN1CC2=C(C1)C=CC=C2)CN1CCC2=C(C1)C1=CC=CC=C1O2 | 8.004365 |
| – | 538 | COC1=C(C=C(Br)C2=C1C=CC=C2)C(=O)NC[C@H]1CCCN1CC1=CC=CC=C1 | 6.68403 |
| – | 534 | FCCOCCOCCOC1=CC=C(C=C1)N1CCN(CCCCC2=CN(C3=C2C=CC=C3)C2=CC=C(F)C=C2)CC1 | 5.726073 |
| – | 533 | OC(CCCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)C1=CC=C(F)C=C1 | 8.69897 |
| – | 529 | COC1=C(C=C(Br)C2=C1C=CC=C2)C(=O)NC[C@H]1CCCN1C1C2CC3CC(C2)CC1C3 | 6.498941 |
| – | 528 | BrC1=CC=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC=C2)C=C1 | 7.962574 |
| – | 527 | CC(COC1CC2CCC(C1)N2C)OC1=CC=C(Cl)C=C1 | 7 |
| – | 526 | COC1=CC2=C(C=C1)C(CCCN1[C@@H](C)CCC[C@H]1C)CCC2 | 7.041436 |
| – | 517 | COC1=C(OC)C(=CC(Br)=C1)C1=CC=C(CN2CC3=CC=CC=C3C2)N1 | 6.512862 |
| – | 509 | COC1=CC=C(C=C1)[C@H]1CC[C@@H](CC1)N1CCN(CC1)C1=NC=CC=C1 | 6.653647 |
| – | 506 | COC1=C(OC)C=C2CN(CCCCC(=O)C3=CC=C(F)C=C3)CCC2=C1 | 7.906578 |
| – | 505 | FC1=CC=CC(F)=C1[C@H]1CC[C@@H](CC1)N1CCN(CC1)C1=NC=CC=C1 | 6.860121 |
| – | 503 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCCNC(=O)C2=CC=C(I)C=C2)C=C(C)C=C1 | 5.996109 |
| – | 501 | CN(CCN(C)CCN(C)CCC1=CC=C(Cl)C(Cl)=C1)CCN(C)CCN1CCCC1 | 6.790485 |
| – | 500 | C[C@H]1CN(C[C@@H](C)N1CCCCN1C(=O)OC2=CC(=CC=C12)C(C)=O)C1=CC=C(F)C=C1 | 7.826814 |
| – | 499 | CC(=O)N(CCCN1CCN(CC1)C1CCCCC1)C1=CC=CC=N1 | 6.609065 |
| – | 498 | CC(OC1=CC=C(C=C1)C(C)(C)C)C(=O)OC1CC2CCC(C1)N2C | 6.561 |
| – | 495 | COC1=CC=C(NC2=CC=C3C[C@@H]4C5CCCC[C@]5(CCN4CC4CC4)C3=C2)C=C1 | 7.136677 |
| – | 494 | CCCCCCCC1=CC=C2N(CCCCN3CCN(CC3)C3CCCCC3)C(=O)SC2=C1 | 7.533281 |
| – | 493 | COC1=CC=CC2=C1CCCC2CCCN1CCN(CC1)C1CCN(CCCCCCNC2=CC=C(C3=NON=C23)[N+]([O-])=O)CC1 | 5.764472 |
| – | 492 | C(NC1C2C3CC4C5CC(C2C35)C14)C12C3C4C5C3C1C5C24 | 8.699 |
| – | 486 | O[C@@H]1CC2=C(C=CC=C2)C[C@H]1N(CC3)CCC3N4CCCCC4 | 6.793174 |
| – | 485 | OC1(CCN(CCCC(OC(=O)CCCC2=CC=CC=C2)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 | 6.978811 |
| – | 482 | CC1=CC=CC(C)=C1C1CCC(=CC1)N1CCN(CC1)C1=NC=CC=C1 | 6.947 |
| – | 479 | COC1=CC(CNC2C3C4CC5C6CC(C3C46)C25)=CC(OC)=C1OC | 6.202732 |
| – | 476 | OC1(CCN(CCC[C@@H](OC(=O)CCCC2=CC=CC=C2)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 | 7.278189 |
| – | 472 | COC1=CC(CN(C)C2C3C4CC5C6CC(C3C46)C25)=CC(OC)=C1OC | 6.146302 |
| – | 469 | COC1=CC2=C(CN(CC3CCN(CC3)C(=O)C3=CC=C(Br)C(C)=C3)CC2)C=C1OC | 7.357 |
| – | 466 | O=C(C1=CC=C(C=C1)F)NC2=C3C[C@H]([C@@H](CC3=CC=C2)O)N4CCC(CC4)C5=CC=CC=C5 | 5.441 |
| – | 464 | CC1(C)CCCN(CCCC2=CC=CC3=C2C=C(O)C=C3)C1 | 6.385103 |
| – | 463 | O=C1OC2=C(C=CC=C2)N1CCCCCN1CCN(CC1)C1CCCCC1 | 8.229885 |
| – | 462 | CN(CC1=CC(F)=CC=C1)[C@@H]1C2C3C4C2C(=O)C2C4CC3C12 | 6.775 |
| – | 461 | CCC(=O)C1=CC=C2N(CCN3CCN(CC3)C3CCCCC3)C(=O)SC2=C1 | 8.428291 |
| – | 458 | COC1=CC=CC2=C1C=CC=C2NC(=O)CN1CCN(CC1)C1CCCCC1 | 7.635 |
| – | 453 | COC1=C(OC)C2=C(C=C1)C(CC2)NCCCCC1=CN(C2=C1C=CC=C2)C1=CC=C(F)C=C1 | 6.939302 |
| – | 450 | O=C(O[C@H](C1=CC=C(F)C=C1)CCCN2CCC(O)(C3=CC=C(Cl)C=C3)CC2)CCCC4=CC=CC=C4 | 6.928118 |
| – | 448 | COC1=C(OC)C=C2C(C)N(CC3=CC=C(N3)C3=CC(Br)=CC(OC)=C3OC)CCC2=C1 | 6.30103 |
| – | 447 | COC1=CC=CC2=C1CCC[C@H]2NC(=O)CN1CCN(CC1)C1CCCCC1 | 7.995679 |
| – | 446 | COC1=CC=CC2=C1CCC[C@H]2NC(=O)CN1CCN(CC1)C1CCCCC1 | 7.995679 |
| – | 444 | [H]OC1=CC=CC2=C1CCCC2CCCN1CCN(CC1)C1CCCCC1 | 8.575118 |
| – | 436 | CC(C)C(SC1=CC=C(Cl)C=C1)C(=O)OC1CC2CCC(C1)N2C | 6.479 |
| – | 432 | COC1=C(OC)C2=C(C(N(CC)CCCCC3=CN(C4=CC=C(F)C=C4)C5=C3C=CC=C5)CC2)C=C1 | 7.559091 |
| – | 428 | COC1=C(OC)C=C2CN(CC3=CC=C(N3)C3=CC(Br)=CC(OC)=C3OC)CCC2=C1 | 6.337242 |
| – | 425 | COC1=C(C=C(Br)C2=C1C=CC=C2)C(=O)NC1CCN(CC1)C1C2CC3CC(C2)CC1C3 | 7.259637 |
| – | 419 | FC1=CC=C(C=C1)N1C(=O)N(CCCCN2CCN(CC2)C2CCCCC2)C2=CC=CC=C12 | 8.673664 |
| – | 414 | COC1=CC(CNCCCCC2=CN(C3=C2C=CC=C3)C2=CC=C(F)C=C2)=CC=C1 | 6.644 |
| – | 410 | O=C1OC2=CC=CC=C2N1CCCCN1CCN(CC1)C1=CC=CC=N1 | 6.892451 |
| – | 409 | [O-][N+](=O)C1=CC=C(NCCOCCOC2=CC=CC3=C2CCCC3CCCN2CCN(CC2)C2CCCCC2)C2=NON=C12 | 7.405607 |
| – | 408 | COC1=CC2=C(CN(CC3CCN(CC3)C(=O)C3=CNC4=C3C=C(Br)C=C4)CC2)C=C1OC | 6.79588 |
| – | 407 | FC1=CC=C(C=C1)C1CCN(CCCCN2C3=CC=CC=C3C3=C2C=CC=C3)CC1 | 7.931814 |
| – | 402 | C(CC1CCCC2=CC=CC=C12)CN1CCN(CC1)C1=NCCCC1 | 7.358526 |
| – | 399 | COC1=CC=CC2=C1CCC[C@H]2NC(=O)CN1CCC2=CC(OC)=C(OC)C=C2C1 | 5.710857 |
| – | 398 | CN(CC1=CC=CC=C1)[C@@H]1C2C3C4C2C(=O)C2C4CC3C12 | 6.664 |
| – | 396 | COC1=C(OC)C2=C([C@@H](N(CC)CCCCC3=CN(C4=CC=C(F)C=C4)C5=C3C=CC=C5)CC2)C=C1 | 7.721 |
| – | 395 | CCN(CCCCC1=CN(C2=C1C=CC=C2)C1=CC=C(F)C=C1)[C@H]1CCC2=C1C=CC(OC)=C2OC | 7.721 |
| – | 390 | COC1=CC=CC2=C1CCC[C@@H]2NCCN1CCN(CC1)C1CCCCC1 | 8.06956 |
| – | 386 | COC1=CC=CC2=C1CCCC2NC(=O)CN1CCC2=CC(OC)=C(OC)C=C2C1 | 5.744727 |
| – | 385 | COC1=CC=CC(=C1)[C@]12CCN(C)[C@H](C1)/C(=C/C1=CC=CC=C1)C(=O)C2 | 7.283997 |
| – | 384 | COC1=C(O)C(=CC=C1)C(=O)NCCCCN1CCC2=CC=C(C=C2C1)[N+]([O-])=O | 5.39794 |
| – | 382 | CN(CCCC1=CC=CC=C1)[C@@H]1CCCC[C@H]1O | 8.174 |
| – | 381 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCCNC(=O)C2=CC=C(Br)C=C2)C=C(C)C=C1 | 6.143271 |
| – | 379 | COC1=C(C=C(Br)C2=C1C=CC=C2)C(=O)N[C@H]1CCN(C1)C1C2CCCC1CCC2 | 6.863 |
| – | 373 | OC12C3C4C5C3C(C3C5CC4C13)N2CC1CCCCC1 | 8.657577 |
| – | 369 | C(CN1CCN(CC1)C1CCCCC1)CC1=CC=CC2=C1C=CC=C2 | 9.161151 |
| – | 366 | O[C@H]1CCCC[C@@H]1N1C2CCC1CC(C2)C1=CC=CC=C1 | 6.928118 |
| – | 363 | COC1=CC=CC2=C1CCCC2CCCCCN1CCC(CC1)C1CCCCC1 | 7.140862 |
| – | 362 | CN1C(=O)N(CCCCN2CCN(CC2)C2=CC=C(F)C=C2)C2=CC(=CC=C12)[N+]([O-])=O | 8.326058 |
| – | 361 | CC(C1(CCN(CC1)[C@H]2[C@@H](CC[C@@H](C2)OCC3=CC=C(C=C3)F)O)C4=CC=CC=C4)=O | 7.725842 |
| – | 358 | FC1=CC(CCN2C3CCC2CC3)=CC=C1 | 7.530178 |
| – | 356 | COC1=CC=C(CCN2C3CCCC2CC(C3)OC(=O)NC2=C(OC)C=CC(C)=C2)C=C1 | 6.900319 |
| – | 354 | CCN(CCCCC1=CN(C2=C1C=CC=C2)C1=CC=C(F)C=C1)[C@@H]1CCC2=C1C=CC(OC)=C2OC | 7.453457 |
| – | 347 | CC(=O)C1=CC=C2OC(=O)N(CCCCN3CCN(CC3)C3CCCCC3)C2=C1 | 7.982549 |
| – | 345 | COC1=C(OC)C(=CC(Br)=C1)C(=O)NCCCCN1CCC2=CC3=C(OCO3)C=C2C1 | 7.68403 |
| – | 344 | CN1CCC2(CC1/C(=C/C1=CC=C(Cl)C=C1)C(=O)C2)C1=CC(O)=CC=C1 | 8.022276 |
| – | 343 | CC(=O)C1=CC=C2N(CCCCN3CCN(CC3)C3=CC=C(F)C=C3)C(=O)COC2=C1 | 8.198 |
| – | 342 | FC1=CC=C(C=C1)C1=CN(CCCCN2CCN(CC2)C2CCCCC2)C2=CC=CC=C12 | 7.646853 |
| – | 340 | [H]N(CC1=CC=CC=C1)C1C2C3CC4C5CC(C2C35)C14 | 7.721246 |
| – | 338 | COC1=CC2=C(CN(CC3CCN(CC3)C(=O)C3=CC=CC4=C3C=CC=C4)CC2)C=C1OC | 6.939 |
| – | 331 | COC1=CC=CC2=C1CCCC2CCCCCN1CCN(CC1)C1CCCCC1 | 9.455932 |
| – | 329 | CC(=O)C1=CC=C2N(CCCCN3CCC(=CC3)C3=CC=C(F)C=C3)C(=O)OC2=C1 | 9.180456 |
| – | 328 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=C(F)N=C2)C=C(C)C=C1 | 6.242984 |
| – | 324 | [O-][N+](=O)C1=CC=C2N(CCCCN3CCN(CC3)C3CCCCC3)C(=O)OC2=C1 | 8.609 |
| – | 320 | O=C(C1CCN(C2CC3=C(C(O)=CC=C3)CC2O)CC1)C4=CC=C(F)C=C4 | 5.732594 |
| – | 318 | C[C@H](OC1=CC=C(F)C=C1)C(=O)OC1CC2CCC(C1)N2C | 7.119186 |
| – | 315 | C(NC1C2C3CC4C5CC(C2C35)C14)C1=CC=CN=C1 | 6.979 |
| – | 313 | COC1=CC(OC)=CC(CN2C3C4C5C6C4C2(O)C2C6CC5C32)=C1 | 6.90309 |
| – | 310 | COC1=CC=CC(=C1)[C@@H]1CC[C@@H](CC1)N1CCN(CC1)C1=NC=CC=C1 | 7.442493 |
| – | 307 | CCC(SC1=CC=CC=C1)C(=O)OC1CC2CCC(C1)N2C | 6.704213 |
| – | 306 | O[C@@]12[C@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]([C@H]3[C@@H]5C[C@@H]4[C@@H]13)N2CC1=CC=CC(Br)=C1 | 7.39794 |
| – | 302 | C(CC1=CC=CC=C1)NC1C2C3CC4C5CC(C2C35)C14 | 8.031517 |
| – | 300 | [H]C1(CC2CCC(C1)N2CC1=CC=CC=C1)OC(=O)NC1=CC(=CC=C1C)[N+]([O-])=O | 8.509 |
| – | 298 | CC1(C)C2CC[C@]1(C)CN(CCC1C3CC4CC(C3)CC1C4)C2 | 9.113509 |
| – | 291 | COC(=O)[C@@]1(C[C@@H]1CNC12CC3CC(CC(C3)C1)C2)C1=CC=CC=C1 | 7.405 |
| – | 286 | O[C@@]12[C@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]([C@H]3[C@@H]5C[C@@H]4[C@@H]13)N2CC1=CC=CC(Cl)=C1 | 7.523 |
| – | 285 | OC(CN1C2CCC1CC(C2)C1=CC=CC=C1)CC1=CC=C(Br)C=C1 | 8.305395 |
| – | 282 | COC1=CC2=C(CN(CCCCNC(=O)C3=CC(Br)=CC(OC)=C3OC)CCC2)C=C1OC | 6.501689 |
| – | 280 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=C(F)C=C2)C=C(C)C=C1 | 7.522879 |
| – | 279 | COC1=CC2=C(CCN(CCCCNC(=O)C3=CC(Br)=CC(OC)=C3OC)CC2)C=C1OC | 6.134304 |
| – | 278 | COC1=C2CCCC(C(=O)NCCCN3CCC4=CC(OC)=C(OC)C=C4C3)C2=CC=C1 | 7.676 |
| – | 270 | COC1=CC=C(CN2C3C4C5C6C4C2(O)C2C6CC5C32)C=C1 | 7.563837 |
| – | 268 | [O-][N+](=O)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)C(=O)NCCCN1CCN(CCCNCC#C)CC1 | 7.220837 |
| – | 266 | COC1=CC2=C(CCCC2CCCN2CCN(CC2)C2CCCCC2)C=C1 | 8.91364 |
| – | 259 | COC1=CC2=C(CCN(CCCCCNC(=O)C3=CC4=C(O3)C=CC(I)=C4)C2)C=C1 | 7.508638 |
| – | 252 | [O-][N+](=O)C1=CC=C(NCCCCCCCCCCOC2=CC=CC3=C2CCCC3CCCN2CCN(CC2)C2CCCCC2)C2=NON=C12 | 7.505845 |
| – | 250 | CN1CC2(CCN(C[C@H](O)CC3=CC=C(Br)C=C3)CC2)C2=CC=CC=C12 | 7.640165 |
| – | 249 | O[C@@H](CN1CCC2(CCC3=CC=CC=C23)CC1)C1=CC(Br)=CC=C1 | 7.896196 |
| – | 248 | C(CCN1CCC2(CC1)OCC1=C2C=CC=C1)CN1C2=CC=CC=C2C2=C1C=CC=C2 | 8.489455 |
| – | 247 | O=C(C1=CC=CC=C1)C1=CC=C(C=C1)N(CCCN1CCN(CC1)C1CCCCC1)CC#C | 7.113509 |
| – | 242 | CC(C(=O)OC1CC2CCC(C1)N2C)C1=CC=C(Cl)C=C1 | 6.482804 |
| – | 241 | COC1=C(OC)C=C2CN(CCNC(=O)C3=C(OC)C4=CC=CC=C4C(Br)=C3)CCC2=C1 | 7.673664 |
| – | 240 | CN1C2CCC1CC(C2)OC(C1=CC=CC=C1)C1=CC=CC=C1 | 7.458 |
| – | 236 | COC1=CC2=C(CN(CCCCN3C=C(CCCF)C4=C3C=CC=C4)CC2)C=C1OC | 7.545155 |
| – | 235 | COC1=C(OC)C=C(CN(C)C2C3C4CC5C6CC(C3C46)C25)C=C1 | 7.568636 |
| – | 233 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCC2=CC=C(C=C2)N(C)C)C=C(C)C=C1 | 6.70952 |
| – | 229 | FC1=CC(CCCN2C3CCC2CC3)=CC=C1 | 7.924 |
| – | 228 | OC1CN(CCC2=CC(O)=CC=C12)C1CCN(CC1)C(=O)C1=CC=CC=C1 | 7.008774 |
| – | 225 | FC1=CC=CC(CNC2C3C4CC5C6CC(C3C46)C25)=C1 | 7.721246 |
| – | 224 | COC1=CC2=C(NC=C2C(=O)CN2CCC(O)(CC2)C2=CC=C(Cl)C=C2)C=C1 | 8.124939 |
| – | 223 | O=C1SC2=C(C=CC=C2)N1CCCCN1CCN(CC1)C1CCCCC1 | 9.409 |
| – | 222 | COC1=CC2=C(CN(CCCCNC(=O)C3=CNN=N3)CC2)C=C1OC | 5.990124 |
| – | 217 | O=C(N)C1=CC=C(N2N=C(C)C3=C2CC(C)(C)CC3=O)C=C1NCCCN4CC5=C(C=C(OC)C(OC)=C5)CC4 | 7.046724 |
| – | 216 | COC1=CC2=C(C=C1)C(CCCN1CCCCC1(C)C)=CC=C2 | 7.026872 |
| – | 213 | CCC(SC1=CC=C(Cl)C=C1)C(=O)OC1CC2CCC(C1)N2C | 7.070581 |
| – | 212 | OC1=CC2=C(NC=C2C(=O)CN2CCC(O)(CC2)C2=CC=C(Cl)C=C2)C=C1 | 7.328 |
| – | 210 | OC1=CC2=C(NC=C2C(=O)CN2CCC(CC2)C2=CC=CC=C2)C=C1 | 6.649752 |
| – | 209 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCC2=CC=C(C)C=C2)C=C(C)C=C1 | 7.080922 |
| – | 205 | OC(CN1C2CCC1CC(C2)C1=CC=CC=C1)C1=C(Br)C=CC=C1 | 8.112946 |
| – | 199 | O=C(N)C1=CC=C(N2N=C(C)C3=C2CC(C)(C)CC3=O)C=C1NCCCCCN4CC5=C(C=C(OC)C(OC)=C5)CC4 | 7.127844 |
| – | 196 | CC(SC1=CC=C(Br)C=C1)C(=O)OC1CC2CCC(C1)N2C | 6.493495 |
| – | 196 | CN(CCC1=CC=CC=N1)C1C2C3CC4C5CC(C2C35)C14 | 7.49485 |
| – | 194 | CC1=CC=CC=C1[C@@H]1CC[C@@H](CC1)N1CCN(CC1)C1=NC=CC=C1 | 7.148742 |
| – | 191 | FC1=CC=C2N(CCCCN3CCN(CC3)C3CCCCC3)C(=S)SC2=C1 | 9.301 |
| – | 190 | FC1=CC=C(C=C1)N1CCN(CCCCN2C=C(C3=CC=CC=C23)C2=CC=C(F)C=C2)CC1 | 7.079199 |
| – | 189 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC=C)C=C(C)C=C1 | 7.066 |
| – | 188 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=C(I)C=C2)C=C(C)C=C1 | 7.514279 |
| – | 184 | COC1=C(OC)C(=CC(Br)=C1)C(=O)NCCCCN1CCC2=CC3=C(OCCO3)C=C2C1 | 7.664 |
| – | 179 | COC1=CC=C(CNCCCCC2=CN(C3=C2C=CC=C3)C2=CC=C(F)C=C2)C=C1OC | 6.772113 |
| – | 174 | CC(CCCN1C(=O)CSC2=CC=CC=C12)N1CCN(CC1)C1CCCCC1 | 8.263603 |
| – | 173 | COC1=CC2=C(CN(CCCCCNC(=O)C3=CC4=C(O3)C=CC(I)=C4)CC2)C=C1 | 8.356547 |
| – | 172 | COC1=CC2=C(CN(CCC3CCN(CC3)C(=O)C3=CC4=C(O3)C=CC(I)=C4)CC2)C=C1OC | 7.975 |
| – | 169 | COC1=CC2=C(CN(CCCCN3C=C(CCF)C4=C3C=CC=C4)CC2)C=C1OC | 7.560667 |
| – | 167 | C(CCN1CCC(CC1)C1CCCCC1)CN1C2=CC=CC=C2C2=C1C=CC=C2 | 8.116 |
| – | 166 | CCC(OC1=CC=C(Cl)C=C1)C(=O)OC1CC2CCC(C1)N2C | 7.171 |
| – | 165 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCC2=CC=C(C=C2)[N+]([O-])=O)C=C(C)C=C1 | 7.939 |
| – | 159 | C(CN1C=CC2=C1C=CC=C2)CN1CCN(CC1)C1=CC=CC=C1 | 7.124939 |
| – | 156 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=C(C=C2)[N+]([O-])=O)C=C(C)C=C1 | 7.598599 |
| – | 153 | CN(CCCCC1=CN(C2=C1C=CC=C2)C1=CC=C(F)C=C1)CC1=CC=C(C)C=C1C | 8.229 |
| – | 151 | OC1CN(CCC2=CC(O)=CC=C12)[C@H]1CC[C@@H](CC1)C1=CC=CC=C1 | 8.05061 |
| – | 149 | FC1=CC=C(C=C1)N1CCN(CCCN2C=CC3=C2C=CC=C3)CC1 | 7.699 |
| – | 148 | COC1=CC2=C(CN(CCCCCNC(=O)C3=CC4=C(O3)C=CC(I)=C4)CC2)C=C1OC | 8.05061 |
| – | 147 | CC(=O)C1=CC=C2OC(=O)N(CCCCN3CCN(CC3)C3=CC=C(F)C=C3)C2=C1 | 8.917 |
| – | 146 | NC1=C2C=CC=C3C(=O)N(CCCCCCOC4=CC=CC5=C4CCCC5CCCN4CCN(CC4)C4CCCCC4)C(=O)C(C=C1)=C23 | 8.182435 |
| – | 140 | O[C@@]12[C@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]([C@H]3[C@@H]5C[C@@H]4[C@@H]13)N2CC1=CC=CC=C1 | 7.920819 |
| – | 139 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCCC2=CC=CC=C2)C=C(C)C=C1 | 8.119186 |
| – | 138 | COC1=C2C=CC=CC2=C(Br)C=C1C(=O)NCCCCN1CCN(CC1)C1=CC=CC(Cl)=C1Cl | 7.578396 |
| – | 137 | OC1CN(CCCOC2=CC=CC=C2)CCC2=CC(O)=CC=C12 | 8.229148 |
| – | 136 | CN(CCC1=CC=CC(F)=C1)C1C2C3CC4C5CC(C2C35)C14 | 7.408935 |
| – | 133 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCCCC2=CC=CC=C2)C=C(C)C=C1 | 8.119 |
| – | 127 | COC1=CC2=C(CN(CCCC3CCN(CC3)C(=O)C3=CC4=C(O3)C=CC(Br)=C4)CC2)C=C1OC | 8.276 |
| – | 126 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=CC(Br)=CC(OC)=C3OCCF)CCC2=C1 | 6.413413 |
| – | 123 | COC1=CC=CC2=C1CCCC2CCCN1CCN(CCCC2CCCC3=C(OC)C=CC=C23)CC1 | 6.920819 |
| – | 118 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCC2=CC=C(F)C=C2)C=C(C)C=C1 | 8.229 |
| – | 114 | COC1=C(O)C(=CC=C1)C(=O)NCCCCN1CCC2=CC(OC)=C(OC)C=C2C1 | 5.853872 |
| – | 113 | COC1=C(OC)C=C2CN(CCCCN3C(=O)OC4=CC=CC=C34)CCC2=C1 | 8.818 |
| – | 112 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCC2=CC=CC=C2)C=C(C)C=C1 | 8.920819 |
| – | 111 | COC1=C(OC)C=C(C(=O)NCCCN2CCC3=CC(OC)=C(OC)C=C3C2)C(Br)=C1 | 7.293282 |
| – | 108 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCNCC2=CC=CC(I)=C2)C=C(C)C=C1 | 8.917215 |
| – | 107 | NC1=CC=C2N(CCCCN3CCN(CC3)C3=CC=C(F)C=C3)C(=O)OC2=C1 | 6.750875 |
| – | 105 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3C/C=C/C2=CC=C(N)C=C2)C=C(C)C=C1 | 8.443697 |
| – | 97 | COC1=CC=C2C(=O)N(CCCN3CCC4=CC(OC)=C(OC)C=C4C3)CCC2=C1 | 8.241088 |
| – | 93 | COC1=CC2=C(CN(CCC3CCN(CC3)C(=O)C3=CC4=C(O3)C=CC(Br)=C4)CC2)C=C1OC | 8.31 |
| – | 92 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=CC=C(C=C3)C3=CN(CCOCCOCCF)N=N3)CCC2=C1 | 6.673664 |
| – | 91 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCCCCCCNS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)C=C(C)C=C1 | 7.853872 |
| – | 89 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCCNS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)C=C(C)C=C1 | 6.829738 |
| – | 84 | COC1=CC2=C(CN(CC3CCN(CC3)C(=O)C3=CC4=CC(Br)=CC=C4N3)CC2)C=C1OC | 7.398 |
| – | 76 | COC1=CC=CC=C1CN1C=C(N=N1)C(=O)NCCN1CCC2=CC(OC)=C(OC)C=C2C1 | 6.806875 |
| – | 71 | [H][C@@]12CS[C@H](CCCCC(=O)NCCCCCCCCCCN3C4CCCC3CC(C4)OC(=O)NC3=C(OC)C=CC(C)=C3)[C@]1([H])NC(=O)N2 | 7.156767 |
| – | 65 | COC1=C(OC)C=C2CN(CCNC(=O)C3=CC(Br)=CC(OC)=C3OC)CCC2=C1 | 7.785 |
| – | 62 | COC1=C(OC)C=C2CN(CCCCN3C(=O)C4=C(C=C(F)C=C4)C3=O)CCC2=C1 | 8.09691 |
| – | 60 | COC1=C(OC)C=C2CN(CCNC(=O)C3=CC(C)=CC=C3OCCF)CCC2=C1 | 6.9914 |
| – | 58 | CN1CC[C@]2(C[C@@H]1/C(=C/C1=CC=C(Cl)C(Cl)=C1)C(=O)C2)C1=CC(O)=CC=C1 | 7.873 |
| – | 54 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCCN)C=C(C)C=C1 | 8.284833 |
| – | 53 | C(CN1C2=C(C=CC=C2)C2=C1C=CC=C2)CN1CCN(CC1)C1CCCCC1 | 7.899629 |
| – | 51 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=C(OCC#C)C=CC(=C3)C#N)CCC2=C1 | 7.91364 |
| – | 45 | COC1=CC2=C(CN(CCCCNC(=O)C3=CN(CC4=CC=CC=C4)N=N3)CC2)C=C1OC | 7.906578 |
| – | 44 | COC1=CC(CN2C=C(N=N2)C(=O)NCCN2CCC3=CC(OC)=C(OC)C=C3C2)=CC=C1 | 6.669586 |
| – | 38 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=C(OCC4=CN(CCF)N=N4)C=CC(=C3)C#N)CCC2=C1 | 7.496209 |
| – | 35 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCC2=CC=C(N)C=C2)C=C(C)C=C1 | 8.30103 |
| – | 34 | COC1=C(OC)C=C2CN(CCCN3CCC4=C(C=CC=C4OCCCCCCN4C(=O)C5=C(C=C(C=C5)N(C)C)C4=O)C3=O)CCC2=C1 | 7.9914 |
| – | 31 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=C(C=C2)N(C)C)C=C(C)C=C1 | 8.58838 |
| – | 30 | COC1=C2CCN(CCCN3CCC4=CC(OC)=C(OC)C=C4C3)C(=O)C2=CC=C1 | 8.372634 |
| – | 28 | COC1=CC=C(CN2C=C(N=N2)C(=O)NCCCCN2CCC3=C(C2)C=C(OC)C(OC)=C3)C=C1 | 8.30103 |
| – | 26 | COC1=CC2=C(CN(CCCCNC(=O)C3=CN(N=N3)C3=CC=CC=C3OCCF)CC2)C=C1OC | 7.619789 |
| – | 24 | COC1=CC2=C(CN(CCCCNC(=O)C3=CN(CC4=CC=CC(OCCF)=C4)N=N3)CC2)C=C1OC | 7.206908 |
| – | 21 | CN1C(=O)N(CCCCN2CCN(CC2)C2=CC=C(F)C=C2)C2=CC=CC=C12 | 9.337242 |
| – | 19 | C(CNC1(CC2CCC1C2)C1=CC=CC=C1)CN1CCCCC1 | 8.018 |
| – | 18 | COC1=C(OC)C=C2CN(CCCCN3C=C(C4=C3C=CC=C4)C3=CC=C(F)C=C3)CCC2=C1 | 8.359519 |
| – | 12 | FC1=CC=C(C=C1)C1(CC2CCC1C2)NCCCOC1CCCCO1 | 8.259637 |
| – | 11 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=CC=CC=C3)CCC2=C1 | 5.276544 |
| – | 10 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=C(CCF)C=C2)C=C(C)C=C1 | 9.086186 |
| – | 8 | COC1=CC=CC=C1CN1C=C(N=N1)C(=O)NCCCCN1CCC2=C(C1)C=C(OC)C(OC)=C2 | 8.013228 |
| – | 7 | FC1=CC=C(C=C1)C1=CC=C2OC(=O)N(CCCCN3CCN(CC3)C3CCCCC3)C2=C1 | 11.21467 |
| – | 5 | COC1=CC=CC(=C1)N1C=C(N=N1)C(=O)NCCCCN1CCC2=C(C1)C=C(OC)C(OC)=C2 | 8.522879 |
| + | 2 | COC1=CC2=C(CN(CCCCNC(=O)C3=CN(N=N3)C3=CC=CC=C3OC)CC2)C=C1OC | 8.823909 |
| + | 3 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=CC(I)=CC(OC)=C3OCCF)CCC2=C1 | 9.585027 |
| + | 4 | COC1=CC=C(C=C1)N1C=C(N=N1)C(=O)NCCCCN1CCC2=CC(OC)=C(OC)C=C2C1 | 8.259637 |
| + | 6 | COC1=CC2=C(CN(CCCCNC(=O)C3=CN(CC4=CC=C(O)C=C4)N=N3)CC2)C=C1OC | 7.935542 |
| + | 9 | COC1=CC2=C(CN(CCCCNC(=O)C3=CN(N=N3)C3=CC=C(OCCF)C=C3)CC2)C=C1OC | 7.66 |
| + | 13 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=CC(Br)=CC(OC)=C3OC)CC2=C1 | 9.086186 |
| + | 14 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=CC(Br)=CC=C3OCCF)CCC2=C1 | 9.187087 |
| + | 15 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=CC(Br)=CC(OC)=C3OC)CCC2=C1 | 8.086186 |
| + | 16 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=CC(I)=CC=C3OCCF)CCC2=C1 | 8.974694 |
| + | 22 | COC1=CC2=C(CN(CCCCCCNC(=O)C3=CC4=C(O3)C=CC(I)=C4)CC2)C=C1OC | 9.055517 |
| + | 23 | COC1=CC=C(C)C=C1C(=O)NCCN1CCC2=CC(OC)=C(OC)C=C2C1 | 7.876148 |
| + | 27 | O=C1N(CCCCN2CCN(C3=CC=C(F)C=C3)CC2)C4=C(C=C(N=C=S)C=C4)O1 | 7.835647 |
| + | 32 | COC1=CC2=C(CN(CCCCNC(=O)C3=CC=C(C=C3)C3=CN(CCF)N=N3)CC2)C=C1OC | 6.857 |
| + | 36 | COC1=CC2=C(CN(CCCCNC(=O)C3=CN(CC4=CC=C(OCCF)C=C4)N=N3)CC2)C=C1OC | 7.316953 |
| + | 39 | COC1=CC=CC(=C1)N1C=C(N=N1)C(=O)NCCN1CCC2=CC(OC)=C(OC)C=C2C1 | 6.744727 |
| + | 41 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=C(OC)C=CC(=C3)N3C=C(CN(C)C)N=N3)CCC2=C1 | 7.246 |
| + | 42 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCCNC(=O)C2=CC=C(Cl)C=C2)C=C(C)C=C1 | 8.44855 |
| + | 43 | COC1=CC=C(C(=O)NCCCCN2CCC3=CC=C(C=C3C2)[N+]([O-])=O)C(OC)=C1OC | 7.571865 |
| + | 47 | COC1=C(OC)C=C2CN(CCCCN3C=CC4=C3C=CC=C4)CCC2=C1 | 9.677781 |
| + | 48 | COC1=CC(Br)=CC(C(=O)NCCCN2CCC3=CC(OC)=C(OC)C=C3C2)=C1OC | 7.88941 |
| + | 49 | COC1=C(OC)C=C2CN(CCCN3CCC4=C(OCCF)C=CC=C4C3=O)CCC2=C1 | 8.034 |
| + | 50 | COC1=C(C=C(C=C1)N1C=C(N=N1)C1=CN=CN1C)C(=O)NCCCCN1CCC2=CC(OC)=C(OC)C=C2C1 | 7.68403 |
| + | 52 | COC1=CC2=C(CN(CC3CCN(CC3)C(=O)C3=CC4=C(O3)C=CC(Br)=C4)CC2)C=C1OC | 8.06 |
| + | 55 | COC1=CC2=C(CN(CCCCNC(=O)C3=CC4=C(O3)C=CC(Br)=C4)CC2)C=C1OC | 7.823909 |
| + | 56 | COC1=CC=C(C)C=C1C(=O)NCCCCN1CCC2=CC(OC)=C(OC)C=C2C1 | 8.06148 |
| + | 57 | COC1=CC=C(C=C1)N1C=C(N=N1)C(=O)NCCN1CCC2=CC(OC)=C(OC)C=C2C1 | 6.387216 |
| + | 59 | COC1=CC2=C(CN(CCCCNC(=O)C3=CC(=CC=C3OCCF)N3C=C(CN(C)C)N=N3)CC2)C=C1OC | 7.026872 |
| + | 61 | COC1=C(C=C(C)C=C1)C(=O)NCCCN1CCC2=CC(OC)=C(OC)C=C2C1 | 8.580044 |
| + | 68 | COC1=CC(/C=C2/[C@H]3C[C@](CCN3C)(CC2=O)C2=CC(O)=CC=C2)=CC=C1 | 7.417937 |
| + | 69 | COC1=CC=CC=C1CN1C=C(N=N1)C1=CC=C(C=C1)C(=O)NCCCCN1CCC2=CC(OC)=C(OC)C=C2C1 | 7.259637 |
| + | 70 | FC1=CC=C(C=C1)N1CCN(CCCCN2C=CC3=CC=CC=C23)CC1 | 8.962574 |
| + | 72 | COC1=C(OC)C=C2CN(CCCN3CCC4=CC=CC=C4C3=O)CCC2=C1 | 8.315155 |
| + | 78 | COC1=C(OC)C=C2CN(CCCCCN3C(=O)C4=C(C=C(F)C=C4)C3=O)CCC2=C1 | 8.619789 |
| + | 81 | COC1=CC2=C(CN(CCNC(=O)C3=CN(N=N3)C3=CC=CC=C3OC)CC2)C=C1OC | 6.823909 |
| + | 83 | OC1=CC2=C(C=C1)C(=CN2)C(=O)CN1CCC(CC2=CC=CC=C2)CC1 | 7.367 |
| + | 85 | COC1=CC2=C(NC=C2C(=O)CN2CCC(CC2)C2=CC=CC=C2)C=C1 | 7.69897 |
| + | 87 | COC1=C(OC)C=C2CN(CCCN3CCC4=CC(F)=CC=C4C3=O)CCC2=C1 | 8.44855 |
| + | 88 | COC1=C(O)C(=CC=C1I)C(=O)NCCCCN1CCC2=CC=C(C=C2C1)[N+]([O-])=O | 6.062 |
| + | 90 | CN1CC[C@]2(C[C@@H]1/C(=C/C1=CC=CC=C1)C(=O)C2)C1=CC(O)=CC=C1 | 7.782516 |
| + | 95 | [O-][N+](=O)C1=CC=C(C=C1)C(=O)C1=CC=C(CNCCCN2CCN(CC2)C2=CC=C(F)C=C2)C=C1 | 7.468904 |
| + | 96 | CC(O)C1=CC=C2N(CCCCN3CCN(CC3)C3=CC=C(F)C=C3)C(=O)OC2=C1 | 8.06148 |
| + | 98 | CN1CC[C@]2(C[C@@H]1/C(=C/C1=CC=CC(I)=C1)C(=O)C2)C1=CC(O)=CC=C1 | 7.62 |
| + | 99 | COC1=CC2=C(CN(CCCCCNC(=O)C3=CC4=C(O3)C=CC(Br)=C4)CC2)C=C1OC | 8.207608 |
| + | 101 | FC1=CC=C(C=C1)N1CCN(CCCCN2C(=O)NC3=CC=CC=C23)CC1 | 7.529 |
| + | 102 | COC1=CC2=C(CN(CC3CCN(CC3)C(=O)C3=CC4=C(O3)C=CC(I)=C4)CC2)C=C1OC | 7.958607 |
| + | 103 | OC1=CC2=C(NC=C2C(=O)CN2CCC(CC3=CC=CC=C3)CC2)C=C1 | 7.116 |
| + | 109 | OC12C3C4C5C3C(C3C5CC4C13)N2CC1=CC=CC=N1 | 7.69897 |
| + | 110 | COC1=C(OC)C=C2CN(CCCCN3C=C(C4=COC=C4)C4=C3C=CC=C4)CCC2=C1 | 7.920096 |
| + | 116 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=CC(C)=CC=C3OCCF)CCC2=C1 | 8.158 |
| + | 120 | COC1=C(OC)C(=CC(Br)=C1)C(=O)NCCCCN1CCC2=CC3=C(OCCCO3)C=C2C1 | 7.486782 |
| + | 121 | OC12C3C4C5C3C(C3C5CC4C13)N2CCC1=CC=CC=N1 | 7.571865 |
| + | 122 | [H][C@@]12C[C@H]3C[C@H](CC)[C@]1([H])N(C3)CCC1=C2NC2=C1C=C(OC)C=C2 | 6.696804 |
| + | 124 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCCCCCCNC2=CC=C(C3=NON=C23)[N+]([O-])=O)C=C(C)C=C1 | 7.958607 |
| + | 125 | [O-][N+](=O)C1=CC=C(C=C1)C(=O)C1=CC=C(CNCCCN2CCN(CC2)C2CCCCC2)C=C1 | 7.477 |
| + | 128 | CN(CCCC1=CC=CC(F)=C1)C1C2C3CC4C5CC(C2C35)C14 | 7.958607 |
| + | 129 | COC1=C(OC)C=C2CN(CC3=CC=C(N3)C3=C(OC)C4=CC=CC=C4C(Br)=C3)CCC2=C1 | 7.585027 |
| + | 131 | CN1CC[C@]2(C[C@@H]1/C(=C/C1=CC=C(I)C=C1)C(=O)C2)C1=CC(O)=CC=C1 | 7.279 |
| + | 132 | OC1CN(CCCC(=O)C2=CC=C(F)C=C2)CCC2=CC(O)=CC=C12 | 7.481 |
| + | 134 | [H][C@@]12CS[C@H](CCCCC(=O)NCCCCCCN3C4CCCC3CC(C4)OC(=O)NC3=C(OC)C=CC(C)=C3)[C@]1([H])NC(=O)N2 | 6.943 |
| + | 135 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC=C2)C=C(C)C=C1 | 8.508638 |
| + | 141 | FC1=C(C=CC=C1)N1CCN(CCCN2C=CC3=C2C=CC=C3)CC1 | 8.004365 |
| + | 142 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC(I)=C2)C=C(C)C=C1 | 7.293282 |
| + | 144 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCCNC2=CC=C(C3=NON=C23)[N+]([O-])=O)C=C(C)C=C1 | 7.347 |
| + | 150 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCC2=CC=CC=C2)C=C(C)C=C1 | 8.538 |
| + | 152 | FC1=CC=C(C=C1)N1CCN(CCCCN2C=C(C3=CC=CC=C23)C2=CC=CC=C2)CC1 | 8.001741 |
| + | 154 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCNCC2=CC=CC(Br)=C2)C=C(C)C=C1 | 8.514279 |
| + | 157 | IC1=CC=C(C=C1)N1C=C(CCCCN2CCC(CC2)(C#N)C2=CC=CC=C2)C2=C1C=CC=C2 | 7.732828 |
| + | 158 | COC(=O)[C@]1(C[C@H]1CN1C2CCC1CC(O)(C2)C1=CC=C(Cl)C=C1)C1=CC=CC=C1 | 7.599 |
| + | 160 | COC1=CC2=C(CN(CCCCCCNC(=O)C3=CC4=C(O3)C=CC(Br)=C4)CC2)C=C1OC | 8.097 |
| + | 170 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=C(C)C=C2)C=C(C)C=C1 | 7.809668 |
| + | 175 | C(CN1CCN(CC1)C1=CC=CC=N1)CC1=CC=CC=C1 | 8.308919 |
| + | 176 | COC1=CC=CC2=C1CCCC2CCCN1CCN(CC1)C(=O)C1CCCCC1 | 6.517126 |
| + | 177 | COC1=C(OC)C=C2CN(CCCCN3C(=S)SC4=CC=CC=C34)CCC2=C1 | 9.252 |
| + | 183 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC=C2)C=CC(Cl)=C1 | 7.197226 |
| + | 185 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCC2=CC=C(N)C=C2)C=C(C)C=C1 | 7.979 |
| + | 186 | COC1=CC2=C(CN(CCCCN3C=C(C4=CC=CC=C34)C3=CC=CC=C3)CC2)C=C1OC | 7.334513 |
| + | 192 | COC1=C(C=C(Br)C2=C1C=CC=C2)C(=O)NC1CC2CCCC(C1)N2C1CCCCC1 | 8.318759 |
| + | 193 | OC1CN(CCC2=CC(O)=CC=C12)[C@H]1CC[C@H](CC1)C1=CC=CC=C1 | 8.065502 |
| + | 197 | FC1=CC=C(C=C1)N1C=C(CCCCN2CCC(CC2)C2CCCCC2)C2=CC=CC=C12 | 8.138 |
| + | 200 | OC(CN1C2CCC1CC(C2)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1 | 7.725842 |
| + | 201 | C1C[C@H](CC[C@H]1N1CCN(CC1)C1=NC=CC=C1)C1=CC=CC=C1 | 7.207608 |
| + | 203 | CC(CCCN1C(=O)OC2=CC(=CC=C12)C(C)=O)N1CCN(CC1)C1=CC=C(F)C=C1 | 8.667562 |
| + | 204 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCCNCC2=CC=CC(Br)=C2)C=C(C)C=C1 | 8.048662 |
| + | 206 | COC1=CC(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC=C2)=C(OC)C=C1 | 7.571865 |
| + | 207 | COC1=CC(CN2C3C4C5C6C4C2(O)C2C6CC5C32)=CC=C1 | 7.572 |
| + | 208 | COC1=C(C=C(Br)C2=C1C=CC=C2)C(=O)NC1CC2CCCC(C1)N2C1CCCCCC1 | 8.102373 |
| + | 211 | OC(CN1C2CCC1CC(C2)C1=CC=CC=C1)C1=CC(Br)=CC=C1 | 8.006 |
| + | 214 | FC1=CC=CC(F)=C1[C@@H]1CC[C@@H](CC1)N1CCN(CC1)C1=NC=CC=C1 | 6.356547 |
| + | 219 | FC1=CC=C(C=C1)N1CCN(CCCCN2C(=O)OC3=CC=CC=C23)CC1 | 9.154902 |
| + | 220 | COC1=C(OC)C=C2CN(CCCCC3=CN(C4=C3C=CC=C4)C3=CC=C(F)C=C3)CCC2=C1 | 7.308035 |
| + | 226 | COC1=CC2=C(CN(CCCCN3C=CC4=CC(=CC=C34)C(C)=O)CC2)C=C1OC | 8.847712 |
| + | 230 | CN(CCCCN(C)CCC1=CC=C(Cl)C(Cl)=C1)CCCCN1CCCC1 | 6.939302 |
| + | 232 | COC1=CC2=C(CN(CCCCNC(=O)C3=CC4=C(O3)C=CC(I)=C4)CC2)C=C1 | 6.876148 |
| + | 234 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCC2=CC=C(CCF)C=C2)C=C(C)C=C1 | 6.559406 |
| + | 237 | FC1=CC=C2N(CCCCN3CCN(CC3)C3CCCCC3)C(=O)SC2=C1 | 9.657577 |
| + | 238 | CC(CCCN1C(=S)SC2=CC=CC=C12)N1CCN(CC1)C1CCCCC1 | 9.004 |
| + | 243 | COC1=CC=CC(OC)=C1[C@@H]1CC[C@@H](CC1)N1CCN(CC1)C1=NC=CC=C1 | 6.163043 |
| + | 245 | COC1=CC=CC(OC)=C1[C@H]1CC[C@@H](CC1)N1CCN(CC1)C1=NC=CC=C1 | 7.60206 |
| + | 246 | COC1=C2CCCC(CCCCN3CCN(CC3)C3=NCCCC3)C2=CC=C1 | 7.332547 |
| + | 253 | OC12C3C4C5C3C(C3C5CC4C13)N2CCC1=CC=CN=C1 | 7 |
| + | 254 | O=C(CN(CCCN1CCN(CC1)C1CCCCC1)CC#C)NC1=CC=C(C=C1)C(=O)C1=CC=CC=C1 | 8.675718 |
| + | 255 | COC1=CC=C(CN2C3CCCC2CC(C3)OC(=O)NC2=C(OC)C=CC(C)=C2)C=C1 | 7.39 |
| + | 256 | COC1=CC2=C(CN(CCCC3CCN(CC3)C(=O)C3=CC4=C(O3)C=CC(I)=C4)CC2)C=C1OC | 7.906578 |
| + | 262 | CN1C(=O)N(CCCCN2CCN(CC2)C2=CC=C(F)C=C2N=C=S)C2=CC=CC=C12 | 7.899629 |
| + | 264 | FC1=CC=C(N2CCN(CCCCN3C(=O)OC4=CC=CC=C34)CC2)C(F)=C1 | 8.707744 |
| + | 265 | C(CCN1CCN(CC1)C1CCCCC1)CN1C=C(C2=CC=CC=C12)C1=CC=CC=C1 | 7.910095 |
| + | 269 | CN(CCC1=CC=CC(F)=C1)[C@@H]1C2C3C4C2C(=O)C2C4CC3C12 | 7.259637 |
| + | 272 | [O-][N+](=O)C1=CC=C(NCCCCCCOC2=CC=CC3=C2CCCC3CCCN2CCN(CC2)C2CCCCC2)C2=NON=C12 | 7.966576 |
| + | 274 | O=C(N)C1=CC=C(N2N=C(C)C3=C2CC(C)(C)CC3=O)C=C1NCCCCN4CC5=C(C=C(OC)C(OC)=C5)CC4 | 6.847712 |
| + | 276 | [H]C1(CC2CCC(C1)N2CC1=CC=CC=C1)OC(=O)NC1=CC(=CC=C1OC)[N+]([O-])=O | 8.267606 |
| + | 277 | COC1=CC=CC=C1CN1C2C3C4C5C3C1(O)C1C5CC4C21 | 7.563837 |
| + | 281 | CC(=O)C1=CC=C2N(CCCCN3CCN(CC3)C3CCCCC3)C(=O)OC2=C1 | 8.152427 |
| + | 288 | COC1=CC2=C(NC=C2C(=O)CN2CCC(O)(CC2)C2=CC=C(Br)C=C2)C=C1 | 8 |
| + | 289 | COC1=CC2=C(CN(CC3CCN(CC3)C(=O)/C=C/C3=CC=CC=C3)CC2)C=C1OC | 6.863279 |
| + | 290 | COC1=CC2=C(CN(CC3CCN(CC3)C(=O)C3=CC(Br)=CC(OC)=C3OC)CC2)C=C1OC | 6.435334 |
| + | 292 | CC1(C)C2CC[C@@]1(C)CN(CCC1CCCCC1)C2 | 9.638 |
| + | 295 | C(CN1CCCCC1)CC1=CC=CC=C1 | 7.60206 |
| + | 297 | FCCN1C=C(CCCCN2CCC3(CC2)OCC2=CC=CC=C32)C2=C1C=CC=C2 | 7.357 |
| + | 299 | FC1=CC=C(C=C1)N1CCN(CC2=CNC3=C2C=CC=C3)CC1 | 6.180456 |
| + | 301 | FCCOC1=CC(=CC=C1)N1CCN(CCCCC2=CN(C3=C2C=CC=C3)C2=CC=C(F)C=C2)CC1 | 7.315155 |
| + | 303 | CN1CC2(CCN(C[C@H](O)C3=CC(Br)=CC=C3)CC2)C2=CC=CC=C12 | 7.003488 |
| + | 304 | [H][C@@]12CS[C@H](CCCCC(=O)NCCCCCC(=O)NCCCCCCCCCCN3C4CCCC3CC(C4)OC(=O)NC3=C(OC)C=CC(C)=C3)[C@]1([H])NC(=O)N2~ | 6.135 |
| + | 305 | CN(CCCN(C)CCC1=CC=C(Cl)C(Cl)=C1)CCCN1CCCC1 | 7.826814 |
| + | 309 | O[C@@]12[C@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]([C@H]3[C@@H]5C[C@@H]4[C@@H]13)N2CC1=CC=CC(F)=C1 | 7.509 |
| + | 311 | COC1=CC2=C(NC=C2C(=O)CN2CCC(O)(CC2)C2=CC=CC=C2)C=C1 | 7.678 |
| + | 312 | COC1=CC=CC2=C1CCCC2CCCNCC(=O)NC1CCCCC1 | 6.097997 |
| + | 314 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC=C2F)C=C(C)C=C1 | 6.686133 |
| + | 316 | CN(CCC1=CC=CC=C1)C1C2C3C4C2C(=O)C2C4CC3C12 | 6.764472 |
| + | 319 | OC1=CC2=C(NC=C2C(=O)CN2CCC(O)(CC2)C2=CC=CC=C2)C=C1 | 6.181774 |
| + | 326 | CN(CCCC1=CC(F)=CC=C1)[C@@H]1C2C3C4C2C(=O)C2C4CC3C12 | 7.523 |
| + | 332 | [H]C1(CC2CCC(C1)N2CC1=CC=CC=C1)OC(=O)NC1=CC(Cl)=C(OC)C=C1OC | 8.136677 |
| + | 335 | C(CCN1CCN(CC1)C1CCCCC1)CCC1=CC=CC2=C1C=CC=C2 | 9.244125 |
| + | 336 | CCC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC=C2)C=C(C=C1)C(C)C | 8.229148 |
| + | 337 | [O-][N+](=O)C1=CC=C(C=C1)C(=O)C1=CC=C(CN(CCCN2CCN(CC2)C2=CC=C(F)C=C2)CC#C)C=C1 | 7.158453 |
| + | 339 | [O-][N+](=O)C1=CC=C2CCN(CCCCN3C(=O)C4=C(C=CC=C4)C3=O)CC2=C1 | 7.672437 |
| + | 346 | [H]C1(CC2CCC(C1)N2CC1=CC=CC=C1)OC(=O)NC1=CC=C(C=C1OC)[N+]([O-])=O | 8.69897 |
| + | 350 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC=C2)C=CC(=C1)[N+]([O-])=O | 8.259637 |
| + | 351 | ICCCCN(CCCN1CCN(CC1)C1CCCCC1)CC(=O)NC1=CC=C(C=C1)C(=O)C1=CC=CC=C1 | 7.349595 |
| + | 352 | FC1=CC=C(C=C1)C(=O)CN1C2CCC1CC(C2)C1=CC=CC=C1 | 7.134718 |
| + | 355 | COC1=C(OC)C2=C([C@H](N(CC)CCCCC3=CN(C4=CC=C(F)C=C4)C5=C3C=CC=C5)CC2)C=C1 | 7.453 |
| + | 359 | C(CCN1CCN(CC1)C1CCCCC1)CN1C=C(C2=COC=C2)C2=CC=CC=C12 | 7.996971 |
| + | 365 | CN1C(=O)N(CCCCN2CCN(CC2)C2=CC=C(F)C=C2)C2=CC(=CC=C12)N=C=S | 7.521434 |
| + | 367 | O[C@@H]1CC2=CC=CC=C2C[C@H]1N1CCC(CC1)C1=CC(I)=CC=C1 | 7.330683 |
| + | 371 | OC12C3C4C5C3C(C3C5CC4C13)N2CC1=CC=CN=C1 | 5.49026 |
| + | 372 | COC1=C(OC)C=C2CN(CC(=O)NCC3=CN(C4=C3C=CC=C4)C3=CC=C(F)C=C3)CCC2=C1 | 5.789681 |
| + | 375 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=NC=C2)C=C(C)C=C1 | 6.282662 |
| + | 376 | C(CCN1CCCC2=CC=CN=C12)CN1CCN(CC1)C1CCCCC1 | 8.785156 |
| + | 383 | COC1=CC=CC2=C1CCCC2NCCN1CCN(CC1)C1CCCCC1 | 8.071 |
| + | 388 | FC1=CC(CCCNC2C3C4CC5C6CC(C3C46)C25)=CC=C1 | 8.045757 |
| + | 389 | CC(=O)NC1=CC=C2N(CCCCN3CCN(CC3)C3CCCCC3)C(=O)OC2=C1 | 7.111427 |
| + | 392 | CC(C(=O)OC1CC2CCC(C1)N2C)C1=CC=C(Br)C=C1 | 6.211832 |
| + | 393 | FC1=CC=C(C=C1)N1CCN(CN2C=C(CN3CCN(CC3)C3=CC=C(F)C=C3)C3=C2C=CC=C3)CC1 | 6 |
| + | 394 | CC(OC1=CC=C(Br)C=C1)C(=O)OC1CC2CCC(C1)N2C | 6.427942 |
| + | 400 | O=C(CCCC[C@@H]1SCC2NC(=O)NC12)NCCCN(CCCN1CCN(CC1)C1CCCCC1)CC(=O)NC1=CC=C(C=C1)C(=O)C1=CC=CC=C1 | 7.062783 |
| + | 401 | [H]C1(CC2CCC(C1)N2CC1=CC=CC=C1)OC(=O)NC1=CC=C(Cl)C=C1OC | 7.996 |
| + | 404 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCCNC(=O)C2=CC=C(F)C=C2)C=C(C)C=C1 | 6.303644 |
| + | 405 | C(CC1=CC=CC=N1)NC1C2C3CC4C5CC(C2C35)C14 | 8.066 |
| + | 411 | COC1=C(OC)C(=CC(Br)=C1)C1=NC=C(CN2CCC(CC3=CC=CC=C3)CC2)N1 | 6.385103 |
| + | 415 | OCC1(CC1CNC12CC3CC(CC(C3)C1)C2)C1=CC=CC=C1 | 8.653647 |
| + | 417 | COC1=CC(I)=CC(C(=O)NC2CC3CCCC(C2)N3CC2=CC=CC=C2)=C1OC | 6.377475 |
| + | 424 | FC1=CC=C(C=C1)C(=O)CCCN1C2CCC1CC(C2)C1=CC=CC=C1 | 7.814 |
| + | 426 | COC1=C(OC)C=C(CN(C)[C@@H]2C3C4C5C3C(=O)C3C5CC4C23)C=C1 | 6.326979 |
| + | 427 | COC(=O)C1(CC1CNC(C)C12CC3CC(CC(C3)C1)C2)C1=CC=CC=C1 | 7.344862 |
| + | 429 | [H]C1(CC2CCC(C1)N2CC1=CC=CC=C1)OC(=O)NC1=CC=C(Br)C=C1 | 8.537602 |
| + | 430 | FC1=CC=C(C=C1)N1CCN(CCCN2C(=O)C3=CC=CC=C3C2=O)CC1 | 6.129789 |
| + | 434 | CC(=O)C1=CC=C2N(CC3CCCC(C3)N3CCN(CC3)C3=CC=C(F)C=C3)C(=O)OC2=C1 | 8.222573 |
| + | 435 | C(CC1=CC=CC=C1)N1C2CCC1CC2 | 6.882729 |
| + | 439 | [H]C1(CC2CCC(C1)N2CC1=CC=CC=C1)OC(=O)NC1=CC=C(CC)C=C1 | 7.917 |
| + | 440 | CC(=O)C1=CC=C2N(CCCCN3CCCN(CC3)C3=CC=C(F)C=C3)C(=O)OC2=C1 | 7.295849 |
| + | 443 | CC1(C)CCCN(CC2=CC3=CC=CC=C3O2)C1 | 5.742321 |
| + | 445 | CCCCN1CCN(CC2=CC=C(C=C2)C2=CC=CC=C2)[C@@H](CCO)C1 | 6.638272 |
| + | 449 | CC1=CC=C(C=C1)N1CCN(CCCCN2C(=O)OC3=CC=CC=C23)CC1 | 6.970535 |
| + | 456 | O=C1SC2=C(C=CC=C2)N1CCCN1CCN(CC1)C1CCCCC1 | 8.516 |
| + | 457 | CC(=O)NC1=CC=C2N(CCCCN3CCN(CC3)C3=CC=C(F)C=C3)C(=O)OC2=C1 | 7.317584 |
| + | 460 | OCC[C@H]1CN(CC2CCCCC2)CCN1CC1=C2C=CC=CC2=CC=C1 | 7.796 |
| + | 465 | FC1=CC=C(C=C1)N1CCN(CCCCN2C=C(C3=COC=C3)C3=C2C=CC=C3)CC1 | 6.8041 |
| + | 467 | CC1(C)CCCN(CCC2CCCC3=CC=CC=C23)C1 | 7.386 |
| + | 468 | BrC1=CC=C2N(CCCCN3CCN(CC3)C3CCCCC3)C(=O)OC2=C1 | 8.349692 |
| + | 470 | COC1=C(C=C(C)C=C1)C(=O)NCCCN1CCN(CC1)C1CCCCC1 | 7.583359 |
| + | 471 | C(CCN1CCN(CC1)C1CCCCC1)CN1C=CC2=CC=CC=C12 | 8.721 |
| + | 473 | COC1=CC=CC(=C1)C12CCN(C)C(C1)/C(=C/C1=CC=CC=C1)C(=O)C2 | 7.087778 |
| + | 474 | OC12C3C4C5C3C(C3C5CC4C13)N2CC1=CC=C2OCOC2=C1 | 6.5867 |
| + | 475 | O=C(C1=CC=C(F)C=C1)CCCCN2CCC(CO)CC2 | 7.043 |
| + | 481 | CSC1=CC=CC(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC=C2)=C1 | 8.075721 |
| + | 483 | OC(CN1C2CCC1CC(C2)C1=CC=CC=C1)C1=CC=C(Br)C=C1 | 7.947691 |
| + | 484 | COC1=CC2=C(C=C1)C(CCCN1CCCCC1(C)C)CCC2 | 6.939302 |
| + | 488 | OC1CN(CCCS(=O)(=O)C2=CC=CC=C2)CCC2=CC(O)=CC=C12 | 6.185087 |
| + | 489 | OC1CN(CCC2=CC(O)=CC=C12)C1CCC2(CC1)OCCO2 | 6.181774 |
| + | 491 | CC1(C)CCCN(CCCC2=C3C=COC3=CC=C2)C1 | 7.37366 |
| + | 504 | FC1=CC(CNC23OC4C5C6C(C25)C2CC6C4C32)=CC=C1 | 5.784627 |
| + | 507 | OC[C@@]1(C[C@@H]1CNC12CC3CC(CC(C3)C1)C2)C1=CC=CC=C1 | 8.055517 |
| + | 508 | COC1=C(OC)C(=CC(Br)=C1)C1=NC=C(CN2CCC(CC2)C2=CC=CC=C2)N1 | 6.385103 |
| + | 510 | COC1=CC=NC(=C1)N(CCCN1CCN(CC1)C1CCCCC1)C(C)=O | 6.510042 |
| + | 512 | COC1=CC=CC2=C1CCC[C@@H]2CCCN1CCN(CC1)C1CCCCC1 | 9.309804 |
| + | 513 | O[C@H]1[C@@H](C[C@H](CC1)OCC2=CC=C(C=C2)F)N3CC4=C(CC3)C=CC=C4 | 7.338 |
| + | 514 | COC1=C2CCCC(CCCN3CCN(CC3)C3=CC=CC(Cl)=C3)C2=CC=C1 | 7.226945 |
| + | 519 | COC1=CC(CCN2CCN(CCCC3=CC=CC=C3)CC2)=CC=C1OCC4=CC=CC=C4 | 7.784 |
| + | 520 | O[C@@H]1CCN(CC2=CC(I)=CC=C2)C[C@H]1N1CCC2(CCC3=CC=CC=C23)CC1 | 6.649752 |
| + | 521 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCC2=CC=C(I)C=C2)C=C(C)C=C1 | 6.850781 |
| + | 525 | COC1=CC(Br)=CC(C(=O)NCCCN2CCN(CC2)C2CCCCC2)=C1OC | 7.673664 |
| + | 530 | CC1(C)CCCN(CCCCCN2C3=C(C=CC=C3)C3=C2C=CC=C3)C1 | 6.931814 |
| + | 531 | CCC1=CC=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC=C2)C=C1 | 7.835647 |
| + | 535 | C(NC1C2C3CC4C5CC(C2C35)C14)C1=CC2=C(OCO2)C=C1 | 7.823909 |
| + | 537 | CC(C)(C)C1=CC=C(C=C1)C1(CCCN2CCC3=CC(OCC4=CC=CC=C4)=CC=C3C(O)C2)OCC(C)(C)CO1 | 6.045757 |
| + | 541 | O[C@@H]1CC2=C(C[C@H]1N3CCC(CC3)CC4=CC=CC=C4)C=CC=C2 | 7.222 |
| + | 543 | COC(=O)C1(CC1CN(C)C12CC3CC(CC(C3)C1)C2)C1=CC=CC=C1 | 7.950782 |
| + | 544 | CC1=CC=CC=C1[C@H]1CC[C@@H](CC1)N1CCN(CC1)C1=NC=CC=C1 | 7.528708 |
| + | 545 | FC1=CC=C2N=C(SCCCCN3CCN(CC3)C3CCCCC3)SC2=C1 | 7.860121 |
| + | 550 | O[C@H]1CC2=CC=CC=C2C[C@@H]1N1C2CCC1CC(C2)C1=CC=CC=C1 | 6.756962 |
| # | 100 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=C(OC)C4=CC=CC=C4C(Br)=C3)CCC2=C1 | 7.754487 |
| # | 104 | CN1C(=O)N(CCCCN2CCN(CC2)C2=C(N)C=C(F)C=C2)C2=CC=CC=C12 | 8.444906 |
| # | 115 | CN(CCC1=CC=CC=C1)C1C2C3CC4C5CC(C2C35)C14 | 7.79588 |
| # | 119 | OC(CN1C2CCC1CC(C2)C1=CC=CC=C1)C1=CC=CC(Br)=C1 | 7.910095 |
| # | 145 | CC(F)C1=CC=C2N(CCCCN3CCN(CC3)C3=CC=C(F)C=C3)C(=O)OC2=C1 | 8.172631 |
| # | 155 | O=C(N)C1=CC=C(N2N=C(C)C3=C2CC(C)(C)CC3=O)C=C1NC4CC(N5)CCCC5C4 | 7.331614 |
| # | 162 | COC1=C(OC)C=C2CN(CC3=CC=C(N3)C3=CC(Br)=CC(OC)=C3OC)C(C)CC2=C1 | 7.283997 |
| # | 164 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCCCCCCN)C=C(C)C=C1 | 8.150581 |
| # | 171 | COC1=CC2=C(CCN(CCCCNC(=O)C3=CC4=C(O3)C=CC(I)=C4)C2)C=C1 | 7.455932 |
| # | 180 | COC1=CC=CC2=C1CCC[C@@H]2NC(=O)CN1CCN(CC1)C1CCCCC1 | 8.227678 |
| # | 182 | CN(CCC1=NC=CC=C1)C1C2C3C4C2C(=O)C2C4CC3C12 | 6.199 |
| # | 195 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCF)C=C(C)C=C1 | 6.844664 |
| # | 202 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CN=C2)C=C(C)C=C1 | 6.735 |
| # | 218 | FC1=CC(CCNC2C3C4CC5C6CC(C3C46)C25)=CC=C1 | 8.221849 |
| # | 231 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCC2=CC=CC=C2)C=C(C)C=C1 | 8.745 |
| # | 244 | CC1(C)C2CC[C@]1(C)CN(CCC1CCCCCCC1)C2 | 9.481 |
| # | 25 | COC1=CC2=C(CN(CCCCNC(=O)C3=CN(N=N3)C3=CC=CC(OCCF)=C3)CC2)C=C1OC | 7.6 |
| # | 257 | [O-][N+](=O)C1=CC=C(C=C1)C(=O)C1=CC=C(CN(CCCN2CCN(CC2)C2CCCCC2)CC#C)C=C1 | 8.422508 |
| # | 260 | CC1(C)C2CC[C@]1(C)CN(CCC1CCCCC1)C2 | 9.553 |
| # | 263 | COC1=CC=CC2=C1CCCC2CCCN1CCC(CC1)C1CCCCC1 | 7.726 |
| # | 271 | COC1=CC2=C(CN(CC3CCN(CC3)C(=O)C3=CC4=C(O3)C=CC=C4)CC2)C=C1OC | 7.356547 |
| # | 275 | COC1=C2CCCC(CCCN3CCN(CC3)C3=C4C=CC=CC4=CC=C3)C2=CC=C1 | 6.452225 |
| # | 284 | FC1=CC=CC=C1N1CCN(CCCCN2C(=O)OC3=CC=CC=C23)CC1 | 8.554396 |
| # | 287 | O=C1OC2=C(C=CC=C2)N1CCCCN1CCN(CC1)C1CCCCC1 | 8.738 |
| # | 294 | CC(=O)C1=CC=C2N(CCCCN3CCN(CC3)C3=CC=C(F)C=C3)C(=S)OC2=C1 | 8.725842 |
| # | 317 | COC1=CC2=C(CN(CCCCC3=CN(C4=C3C=CC=C4)C3=CC=C(F)C=C3)C2)C=C1OC | 7.269218 |
| # | 322 | CC(COC1CC2CCC(C1)N2C)C1=CC=C(Br)C=C1 | 7.163043 |
| # | 325 | [H]C1(CC2CCC(C1)N2CC1=CC=CC=C1)OC(=O)NC1=CC(C)=CC=C1OC | 8.495 |
| # | 327 | O=C1SC2=C(C=CC=C2)N1CCCCCCN1CCN(CC1)C1CCCCC1 | 8.827 |
| # | 33 | COC1=CC2=C(NC=C2C(=O)CN2CCC(CC3=CC=CC=C3)CC2)C=C1 | 8 |
| # | 333 | COC1=CC2=C(CN(CC3CCN(CC3)C(=O)C3=CC4=C(N3)C=CC=C4)CC2)C=C1OC | 7.055517 |
| # | 348 | CC(=O)C1=CC=C2N(CCCCN3CCN(CC3)C3=CC=C(F)C=C3)C(=O)OC2=C1 | 8.161781 |
| # | 353 | COC1=C(OC)C=C(CNC2C3C4CC5C6CC(C3C46)C25)C=C1 | 7.602 |
| # | 360 | CN(CC1=CC2=C(OCO2)C=C1)C1C2C3CC4C5CC(C2C35)C14 | 7.208 |
| # | 368 | CN(CCCN1C(=O)OC2=CC3=C(C=C12)C(CC3=O)C1=CC=C(Cl)C=C1)CC1=CC=CC=C1 | 7.30103 |
| # | 374 | COC1=CC=C(C=C1)[C@@H]1CC[C@@H](CC1)N1CCN(CC1)C1=NC=CC=C1 | 7.195179 |
| # | 378 | OC12C3C4C5C3C(C3C5CC4C13)N2CC1=CC=NC=C1 | 6.289037 |
| # | 380 | COC1=CC=CC2=C1CCC[C@@H]2NC(=O)CN1CCC2=CC(OC)=C(OC)C=C2C1 | 5.754241 |
| # | 391 | CC1(C)C2CC[C@]1(C)CN(C2)C1CCCCC1 | 8.959 |
| # | 40 | COC1=CC=C(CN2C=C(N=N2)C2=CC=C(C=C2)C(=O)NCCCCN2CCC3=CC(OC)=C(OC)C=C3C2)C=C1 | 7.50307 |
| # | 403 | CN(CCCC1=CN(C2=C1C=CC=C2)C1=CC=C(F)C=C1)CC1=CC=C(C)C=C1C | 7.329 |
| # | 412 | FCCOCCOC1=CC=C(C=C1)N1CCN(CCCCC2=CN(C3=C2C=CC=C3)C2=CC=C(F)C=C2)CC1 | 6.339 |
| # | 416 | CC1(C)C2CC[C@]1(C)CN(CCC1CCCC1)C2 | 9.155 |
| # | 420 | CC1=CC=CC(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC=C2)=C1C | 8.309804 |
| # | 422 | CC(=O)C1=CC=C2N(CCCCN3CCN(CC3)C3CCCCC3)C=CC2=C1 | 8.636 |
| # | 431 | CCN(CCCCC1=CN(C2=C1C=CC=C2)C1=CC=C(F)C=C1)C1CCC2=C1C=CC(OC)=C2OC | 7.559091 |
| # | 437 | C(NC1C2C3CC4C5CC(C2C35)C14)C1CCCCC1 | 8.721246 |
| # | 441 | CN(CCN(C)CCN1CCCC1)CCN(C)CCC1=CC(Cl)=C(Cl)C=C1 | 7.270835 |
| # | 451 | C(CC1=CC=CC=C1)N1CCN(CC1)C1=CC=CC=N1 | 6.769551 |
| # | 454 | COC1=C(OC)C2=C(C(NCCCCC3=CN(C4=CC=C(F)C=C4)C5=C3C=CC=C5)CC2)C=C1 | 6.939302 |
| # | 459 | CN1CC2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=CC=C12 | 7.216096 |
| # | 478 | CN(CCCN1CCCC1)CCN(C)CC1=CC(Cl)=C(Cl)C=C1 | 7.738 |
| # | 487 | CCCCC1=CC=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC=C2)C=C1 | 7.578396 |
| # | 496 | CN1CCC2(CC1/C(=C/C1=CC=CC(Cl)=C1)C(=O)C2)C1=CC(O)=CC=C1 | 7.462181 |
| # | 511 | COC1=CC=CC2=C1OCCC2CCCN1CCN(CC1)C1CCCCC1 | 8.012334 |
| # | 516 | O=C1OC2=C(C=CC=C2)N1CCN1CCN(CC1)C1CCCCC1 | 8.2652 |
| # | 522 | OC(CN1C2CCC1CC(C2)C1=CC=CC=C1)C1=CC=CC=C1 | 7.485452 |
| # | 524 | O=C(C1=CC=C(C=C1NCCN2CC3=C(CC2)C=C(C(OC)=C3)OC)N4N=C(C5=C4CC(C)(CC5=O)C)C)N | 6.086 |
| # | 532 | CC(C1(CCN(CC1)[C@H]2[C@@H](C[C@@H](CC2)OCC3=CC=C(C=C3)F)O)C4=CC=CC=C4)=O | 6.987163 |
| # | 66 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=C(OC)C=CC(=C3)N3C=C(COCCOCCF)N=N3)CCC2=C1 | 7.180456 |
| # | 73 | CN1CC[C@]2(C[C@@H]1/C(=C/C1=CC=CC(Cl)=C1)C(=O)C2)C1=CC(O)=CC=C1 | 7.65 |
| # | 74 | COC1=C(OC)C=C2CN(CCCN3CCC4=CC(OC)=C(OC)C=C4C3=O)CCC2=C1 | 7.696804 |
| # | 77 | CN1CC[C@]2(C[C@@H]1/C(=C/C1=CC=C(Cl)C=C1)C(=O)C2)C1=CC(O)=CC=C1 | 8.19382 |
| # | 80 | BrC1=CC=C2OC(=O)N(CCCCN3CCN(CC3)C3CCCCC3)C2=C1 | 10.27572 |
| # | 86 | COC1=CC=C(/C=C2/[C@H]3C[C@](CCN3C)(CC2=O)C2=CC(O)=CC=C2)C=C1 | 7.665546 |
| * | 1 | COC1=C(OC)C=C2CN(CCCCN3C4=CC=CC=C4C4=C3C=CC=C4)CCC2=C1 | 10.39794 |
| * | 17 | COC1=CC(CN2C=C(N=N2)C(=O)NCCCCN2CCC3=C(C2)C=C(OC)C(OC)=C3)=CC=C1 | 7.971 |
| * | 20 | COC1=CC=C(CN2C=C(N=N2)C(=O)NCCN2CCC3=CC(OC)=C(OC)C=C3C2)C=C1 | 7.030584 |
| * | 29 | FC1=CC=C(C=C1)C1(CC2CCC1C2)NCCCN1CCCCC1 | 7.79588 |
| * | 37 | COC1=CC=C(Br)C=C1C(=O)NCCN1CCC2=CC(OC)=C(OC)C=C2C1 | 7.907 |
| * | 46 | COC1=CC2=C(CN(CCCCNC(=O)C3=CN(CC4=CC=CC(O)=C4)N=N3)CC2)C=C1OC | 7.647817 |
| * | 64 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCN)C=C(C)C=C1 | 7.888066 |
| * | 67 | COC1=CC=CC(CN2C=C(N=N2)C2=CC=C(C=C2)C(=O)NCCCCN2CCC3=CC(OC)=C(OC)C=C3C2)=C1 | 7.179142 |
| * | 75 | COC1=CC2=C(CN(CCCCNC(=O)C3=CC4=C(O3)C=CC(I)=C4)CC2)C=C1OC | 8.208 |
| * | 79 | COC1=C(OC)C=C2CN(CCCCNC(=O)C3=CC=C(C=C3)C3=CN(CCOCCF)N=N3)CCC2=C1 | 6.863 |
| * | 82 | COC1=C2C(=O)N(CCCN3CCC4=CC(OC)=C(OC)C=C4C3)CCC2=CC=C1 | 7.787812 |
| * | 94 | FC1=CC=C(C=C1)N1C(=O)N(CCCCN2CCN(CC2)C2=CC=C(F)C=C2)C2=CC=CC=C12 | 8.777284 |
| * | 106 | CC(=O)C1=CC=C2N(CCCCN3CCN(CC3)C3=C(C=C(F)C=C3)[N+]([O-])=O)C(=O)OC2=C1 | 8.200659 |
| * | 130 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCC2=CC=CC=C2)C=C(C)C=C1 | 8.69897 |
| * | 143 | COC1=CC=CC(CN2C=C(N=N2)C2=CC=CC(=C2)C(=O)NCCCCN2CCC3=CC(OC)=C(OC)C=C3C2)=C1 | 7.180456 |
| * | 161 | CN1C(=O)N(CCCCN2CCN(CC2)C2CCCCC2)C2=CC=CC=C12 | 8.590067 |
| * | 163 | OC(CN1C2CCC1CC(C2)C1=CC=CC=C1)C1=C(Cl)C=CC=C1Cl | 7.799423 |
| * | 168 | COC1=CC=C(CN2C3C4C5C6C4C2(O)C2C6CC5C32)C=C1OC | 7.899629 |
| * | 178 | COC1=CC=C(CNCCCCC2=CN(C3=C2C=CC=C3)C2=CC=C(F)C=C2)C=C1OC | 6.772 |
| * | 181 | COC1=CC=CC2=C1CCC[C@@H]2NC(=O)CN1CCN(CC1)C1CCCCC1 | 8.228 |
| * | 187 | CN(CC1=CC=CC=C1)C1C2C3CC4C5CC(C2C35)C14 | 7.30103 |
| * | 198 | CN(CC1=CC(F)=CC=C1)C1C2C3CC4C5CC(C2C35)C14 | 6.931814 |
| * | 215 | CC1(C)C2CC[C@]1(C)CN(CCC1CCCCCC1)C2 | 9.60206 |
| * | 221 | COC1=CC(Br)=CC(C(=O)NCCCCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)=C1OC | 7.124939 |
| * | 227 | COC1=CC(OC)=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC=C2)C=C1Cl | 7.640165 |
| * | 239 | FCCOC1=CC=C(C=C1)N1CCN(CCCCC2=CN(C3=C2C=CC=C3)C2=CC=C(F)C=C2)CC1 | 7.167 |
| * | 251 | COC1=C(OC)C=C2CN(CCCNC(=O)CC3=CC=C(C=C3)C(=O)C3=CC=C(C=C3)[N+]([O-])=O)CCC2=C1 | 5.920096 |
| * | 258 | CN(CCCCC1=CN(C2=C1C=CC=C2)C1=CC=C(F)C=C1)CC1=CC=CC(Cl)=C1 | 7.59176 |
| * | 261 | [H][C@@]12CS[C@H](CCCCC(=O)NCCCCCC(=O)NCCCCCCN3C4CCCC3CC(C4)OC(=O)NC3=C(OC)C=CC(C)=C3)[C@]1([H])NC(=O)N2 | 5.869345 |
| * | 267 | C(CC1=CC=CC=N1)N1C2CCC1CC2 | 6.286509 |
| * | 273 | ClC1=CC=CC=C1[C@@H]1CC[C@@H](CC1)N1CCN(CC1)C1=NC=CC=C1 | 6.823909 |
| * | 283 | ClC1=CC=CC=C1[C@H]1CC[C@@H](CC1)N1CCN(CC1)C1=NC=CC=C1 | 7.536107 |
| * | 293 | S=C1OC2=C(C=CC=C2)N1CCCCN1CCN(CC1)C1CCCCC1 | 9.114 |
| * | 308 | CC(C(=O)OC1CC2CCC(C1)N2C)C1=CC(Cl)=C(Cl)C=C1 | 6.509 |
| * | 321 | CC(SC1=CC=CC=C1)C(=O)OC1CC2CCC(C1)N2C | 6.498941 |
| * | 323 | CC1(C)C2CC[C@]1(C)CN(CCCC1CCCCC1)C2 | 9.251812 |
| * | 330 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CCCCCCNCC2=CC=C(Br)C=C2)C=C(C)C=C1 | 8.003 |
| * | 334 | O=C1CCC2=CC=CN=C2N1CCCN1CCN(CC1)C1CCCCC1 | 7.793174 |
| * | 341 | COC1=C(NC(=O)OC2CC3CCCC(C2)N3CC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O | 7.777284 |
| * | 349 | C1C[C@@H](CC[C@H]1N1CCN(CC1)C1=NC=CC=C1)C1=CC=CC=C1 | 7.57 |
| * | 357 | COC1=C2C=CC=CC2=C(Br)C=C1C1=CC=C(CN2CC3=CC=CC=C3C2)N1 | 7.060481 |
| * | 364 | OC1=CC2=C(NC=C2C(=O)CN2CCC(O)(CC2)C2=CC=C(Br)C=C2)C=C1 | 7.244125 |
| * | 370 | O[C@@]12[C@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]([C@H]3[C@@H]5C[C@@H]4[C@@H]13)N2CC1=CC=CC(I)=C1 | 7.268 |
| * | 377 | CCCC1=CC=C2N(CCN3CCN(CC3)C3CCCCC3)C(=O)SC2=C1 | 8.314258 |
| * | 387 | CC(CCCN1C(=O)SC2=CC=CC=C12)N1CCN(CC1)C1CCCCC1 | 8.501689 |
| * | 397 | CC(OC1=CC(Cl)=C(Cl)C=C1)C(=O)OC1CC2CCC(C1)N2C | 6.49485 |
| * | 406 | CC(OC1=CC=C(Cl)C=C1)C(=O)OC1CC2CCC(C1)N2C | 6.397723 |
| * | 413 | COC1=CC(CNCCCCC2=CN(C3=C2C=CC=C3)C2=CC=C(F)C=C2)=CC=C1 | 6.644 |
| * | 418 | OC12C3C4C5C3C(C3C5CC4C13)N2CCCC1=CC=CC(F)=C1 | 8.200659 |
| * | 421 | S=C1SC2=C(C=CC=C2)N1CCCCN1CCN(CC1)C1CCCCC1 | 9.259637 |
| * | 423 | CCC(COC1CC2CCC(C1)N2C)OC1=CC=C(Cl)C=C1 | 7.006564 |
| * | 433 | COC1=C2CCCC(C(=O)NCCCN3CCN(CC3)C3CCCCC3)C2=CC=C1 | 7.783 |
| * | 438 | O=C1SC2=C(C=CC=C2)N1CCN1CCN(CC1)C1CCCCC1 | 8.648 |
| * | 442 | O=C1SC2=C(C=CC=C2)N1CCCCCN1CCN(CC1)C1CCCCC1 | 8.61261 |
| * | 452 | [H]C1(CC2CCC(C1)N2CC1=CC=CC=C1)OC(=O)NC1=CC=C(Cl)C(Cl)=C1 | 7.548214 |
| * | 455 | CCCC1=CC=C2N(CCN3CCN(CC3)C3CCCCC3)C(=O)OC2=C1 | 8.395774 |
| * | 477 | COC1=CC=CC=C1[C@@H]1CC[C@@H](CC1)N1CCN(CC1)C1=NC=CC=C1 | 6.616185 |
| * | 480 | O=C1OC2=CC=CC=C2N1CCCCN1CCN(CC1)C1=CC=CC=C1 | 7.942 |
| * | 490 | O=C1OC2=C(C=CC=C2)N1CCCCCCN1CCN(CC1)C1CCCCC1 | 8.514279 |
| * | 497 | CC1=CC=C(C=C1)C(=O)C1=CC=C(CCCN(CCCN2CCN(CC2)C2CCCCC2)CC#C)C=C1 | 7.7602 |
| * | 502 | O=C(C1=CC=C(F)C=C1)C2CCN([C@@H]3CC(C=CC=C4OCCF)=C4C[C@H]3O)CC2 | 5.145998 |
| * | 515 | O=C(C1=CC=C(F)C=C1)C2CCN([C@H]3CC(C(OCCF)=CC=C4)=C4C[C@@H]3O)CC2 | 5.108 |
| * | 518 | COC1=CC(CCN2CCN(CCCC3=CC=CC=C3)CC2)=CC=C1OCC1=CC=CC=C1 | 7.784362 |
| * | 523 | C(C1CCCCC1)N1C2CCC1CC2 | 7.744727 |
| * | 536 | COC1=CC=CC(=C1)[C@H]1CC[C@@H](CC1)N1CCN(CC1)C1=NC=CC=C1 | 7.66 |
2.4. QSAR Hybrid model split 1 validation
The endpoints of the FDA-approved drugs were determined in order to additionally validate the model. The whole set composed of 1428 drugs was refined in order to remove quaternary ammonium salts, and compounds with too long SMILES (not elaborated by CORAL), and compounds containing atoms not enumerated in the model (Al, Fe, Gd, etc.). Overall, the whole set was reduced to 1376 compounds and these were evaluated with hybrid model resulting from split 1. Over 1376 compounds, 925 have been defined as outliers by the model since they fall outside the domain of applicability. Table 5 reports the SMILES and predicted σ2 pKi for these FDA approved drugs evaluated with the hybrid model split 1.
Table 5.
List of SMILES and predicted pKi of the FDA-approved drugs.
| Calc. σ2 pKi | |
|---|---|
| FC1=CC=C(C=C1)C(N1CCN(C/C=C/C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1 | 9.1441 |
| CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1 | 8.6407 |
| FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1 | 8.6198 |
| CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1 | 8.6104 |
| OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1 | 8.5665 |
| FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1 | 8.5215 |
| OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1 | 8.5152 |
| COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C | 8.4124 |
| ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2 | 8.322 |
| OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1 | 8.2572 |
| CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C | 8.2484 |
| C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1 | 8.1848 |
| CN(C/C=C/C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12 | 8.0982 |
| OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 | 8.0673 |
| CC(C)C1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O | 8.0495 |
| O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1 | 8.0233 |
| CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12 | 7.9437 |
| CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1 | 7.9234 |
| FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12 | 7.9139 |
| CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=N1)C(C)C | 7.8974 |
| C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 | 7.8956 |
| OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1 | 7.845 |
| CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12 | 7.8042 |
| CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 | 7.7999 |
| CC/C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 | 7.7675 |
| CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1 | 7.7595 |
| CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1 | 7.737 |
| COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1 | 7.7352 |
| CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 | 7.7321 |
| OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1 | 7.7316 |
| NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1 C(O)=O | 7.7236 |
| CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 | 7.7088 |
| CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1 | 7.6641 |
| COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2 | 7.6161 |
| OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1 | 7.6118 |
| FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1 | 7.573 |
| OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 | 7.5648 |
| CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 | 7.5128 |
| CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1 | 7.4966 |
| CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1 | 7.4951 |
| CC1(C)CCC(C)(C)C2=C1C=CC(NC(=O)C1=CC=C(C=C1)C(O)=O)=C2 | 7.4322 |
| C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 | 7.4322 |
| NC1=C2CCCCC2=NC2=CC=CC=C12 | 7.4304 |
| CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1 | 7.422 |
| CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 | 7.4197 |
| CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 | 7.4185 |
| CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2 | 7.3641 |
| CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21 | 7.3411 |
| COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1 | 7.3381 |
| CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1 | 7.3083 |
| CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2 | 7.3058 |
| CN(C)CCOC1=CC=C(C=C1)C(=C(/CCCl)C1=CC=CC=C1)/C1=CC=CC=C1 | 7.2901 |
| CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1 | 7.2583 |
| CN1CCC2=C(C1)C(C1=CC=CC=C21)C1=CC=CC=C1 | 7.2133 |
| NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1 | 7.2095 |
| [O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O | 7.1872 |
| C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1 | 7.1849 |
| CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1 | 7.1638 |
| CN1N(C(=O)C=C1C)C1=CC=CC=C1 | 7.1634 |
| CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1 | 7.1368 |
| CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 | 7.1047 |
| [O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O | 7.1001 |
| CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 | 7.0973 |
| COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1 | 7.0965 |
| CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C | 7.0904 |
| CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 | 7.0898 |
| ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 | 7.086 |
| COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O | 7.0795 |
| FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2 | 7.0782 |
| CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12 | 7.0691 |
| COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1 | 7.0488 |
| C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1 | 7.0166 |
| CNC1(C)C2CCC(C2)C1(C)C | 7.0002 |
| CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1 | 6.9943 |
| CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1 | 6.9751 |
| O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1 | 6.96 |
| C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1 | 6.9306 |
| CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 | 6.9195 |
| C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O | 6.9117 |
| C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1 | 6.9076 |
| C[C@](N)(CC1=CC(O)=C(O)C=C1)C(O)=O | 6.8954 |
| CC1=CC(=O)N(O)C(=C1)C1CCCCC1 | 6.8813 |
| CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1 | 6.8762 |
| COC(=O)C(C1CCCCN1)C1=CC=CC=C1 | 6.8738 |
| CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1 | 6.8607 |
| ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 | 6.8594 |
| C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12 | 6.8412 |
| NNCCC1=CC=CC=C1 | 6.8077 |
| CC(N)C12CC3CC(CC(C3)C1)C2 | 6.7976 |
| CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12 | 6.7952 |
| ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1 | 6.7952 |
| CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1 | 6.7806 |
| CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1 | 6.7556 |
| COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1 | 6.7523 |
| CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 | 6.7503 |
| OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2 | 6.7472 |
| CCC1(C)OC(=O)N(C)C1=O | 6.7467 |
| CN1CCC(CC1)=C1C2=CC=CC=C2CCC2=C1N=CC=C2 | 6.7408 |
| CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 | 6.738 |
| C(C1=NCCN1)C1=CC=CC2=CC=CC=C12 | 6.7366 |
| COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O | 6.7337 |
| ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1 | 6.7229 |
| CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2 | 6.7189 |
| ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1 | 6.7128 |
| CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1 | 6.7032 |
| CCCCN1CCCC[C@H]1 C(=O)NC1=C(C)C=CC=C1C | 6.6889 |
| CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 | 6.6606 |
| CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C | 6.6603 |
| O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1 | 6.6561 |
| ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1 | 6.6391 |
| OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O | 6.6384 |
| CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1 | 6.6313 |
| CCCN1CCCC[C@H]1 C(=O)NC1=C(C)C=CC=C1C | 6.6184 |
| CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1 | 6.6156 |
| CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1 | 6.6102 |
| CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 | 6.6073 |
| CCC1(NC(=O)N(C)C1=O)C1=CC=CC=C1 | 6.6012 |
| CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1 | 6.5948 |
| CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12 | 6.5864 |
| CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2 | 6.5832 |
| OC(=O)C1=CC=C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C2=CC=CC=C2)C=C1 | 6.5741 |
| CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C | 6.5716 |
| CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=N1 | 6.5683 |
| CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1 | 6.5662 |
| NC[C@H]1CC[C@@H](CC1)C(O)=O | 6.556 |
| CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=CC=CC=N1 | 6.548 |
| OC(=O)C1=CC(=CC=C1O)/N=N/C1=CC=C(O)C(=C1)C(O)=O | 6.5425 |
| CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O | 6.5409 |
| CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1 | 6.5328 |
| [H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12 | 6.5251 |
| COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1 | 6.5119 |
| CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1 | 6.5098 |
| CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O | 6.5086 |
| CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C | 6.4996 |
| CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1 | 6.496 |
| OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O | 6.4944 |
| C#CCN[C@@H]1CCC2=CC=CC=C12 | 6.4937 |
| CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1 | 6.491 |
| CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1 | 6.4576 |
| CC1=NN(C(=O)/C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1 | 6.457 |
| CC1=CC=C(C=C1)C(=C/CN1CCCC1)/C1=CC=CC=N1 | 6.4355 |
| CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1 | 6.4344 |
| CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2 | 6.4249 |
| CN(CC#C)CC1=CC=CC=C1 | 6.4243 |
| CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1 | 6.4243 |
| CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1 | 6.424 |
| FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1 | 6.4101 |
| NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12 | 6.4094 |
| CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12 | 6.3913 |
| OC1=CC=C(OCC2=CC=CC=C2)C=C1 | 6.3895 |
| CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O | 6.3882 |
| CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC | 6.3872 |
| BrCCC(=O)N1CCN(CC1)C(=O)CCBr | 6.3859 |
| CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12 | 6.3853 |
| CC(N)COC1=C(C)C=CC=C1C | 6.3676 |
| CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1 | 6.3626 |
| CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 | 6.3602 |
| CC(CC1=CC=CC=C1)N(C)CC#C | 6.3534 |
| CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 | 6.3499 |
| CC(C)(N)CC1=CC=CC=C1 | 6.348 |
| CC(C1=C(CCN(C)C)CC2=CC=CC=C12)C1=CC=CC=N1 | 6.3475 |
| CC(N)CC1=CC=CC=C1 | 6.3469 |
| O=C(OCC1=CC=CC=C1)C1=CC=CC=C1 | 6.3448 |
| CN1CCCC1C1=CN=CC=C1 | 6.3363 |
| CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O | 6.3275 |
| COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1 | 6.3214 |
| CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C | 6.3202 |
| COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2 | 6.3105 |
| CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12 | 6.3046 |
| NC12CC3CC(CC(C3)C1)C2 | 6.2988 |
| CC[C@@H](N1CCCC1=O)C(N)=O | 6.2978 |
| CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O | 6.2947 |
| COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1 | 6.2856 |
| CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1 | 6.2783 |
| COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 | 6.2783 |
| CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12 | 6.275 |
| CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1 | 6.2707 |
| CN1N=C(C(=O)NC2CC3CCCC(C2)N3C)C2=CC=CC=C12 | 6.2701 |
| CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 | 6.2659 |
| CC1C(OCCN1C)C1=CC=CC=C1 | 6.2651 |
| NCCC1=CC(O)=C(O)C=C1 | 6.2639 |
| CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O | 6.251 |
| CC1NCCOC1C1=CC=CC=C1 | 6.249 |
| CC[C@H](C)[C@H](N)C(O)=O | 6.2448 |
| CCC1(CCC(=O)NC1=O)C1=CC=CC=C1 | 6.225 |
| CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C | 6.2209 |
| CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1 | 6.2091 |
| CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1 | 6.2082 |
| CCNC1C2CCC(C2)C1C1=CC=CC=C1 | 6.2068 |
| CCOC(=O)N1C=CN(C)C1=S | 6.1954 |
| CNC(C)(C)CC1=CC=CC=C1 | 6.1803 |
| CCC1(CC)C(=O)NC(=O)N(C)C1=O | 6.1802 |
| CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12 | 6.1763 |
| CCN(C(=O)C=CC)C1=CC=CC=C1C | 6.1721 |
| CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F | 6.1691 |
| CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC | 6.1583 |
| CCC1(CCC(=O)NC1=O)C1=CC=C(N)C=C1 | 6.1484 |
| CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1 | 6.1474 |
| [H]C(Cl)=CC(O)(CC)C#C | 6.1414 |
| CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1 C(O)=O | 6.1296 |
| CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 | 6.1275 |
| CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1 | 6.1062 |
| CCC1(CC)C(=O)NCC(C)C1=O | 6.0791 |
| C[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C1 | 6.074 |
| CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1 | 6.0661 |
| CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1 | 6.0655 |
| CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1 | 6.0602 |
| COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1 | 6.0573 |
| C(C1=NCCN1)C1=CC=CC=C1 | 6.0359 |
| COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1 | 6.0338 |
| COC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1 | 6.0332 |
| CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C | 6.0224 |
| CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1 | 6.008 |
| ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1 | 6.0071 |
| CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1 | 5.9943 |
| CN/C(NCC1=CC=CC=C1)=N/C | 5.9826 |
| COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1 | 5.9764 |
| ClC1=CC2=C(OC(=O)N2)C=C1 | 5.9722 |
| OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1 | 5.9689 |
| COC1=C(C/C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C | 5.9683 |
| NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12 | 5.9628 |
| CC12CC3CC(C)(C1)CC(N)(C3)C2 | 5.9506 |
| CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1 | 5.9395 |
| CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC | 5.9382 |
| CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2 | 5.9287 |
| COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1 | 5.9265 |
| CNC(C)CC1CCCCC1 | 5.9229 |
| COC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O | 5.9048 |
| CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1 | 5.9022 |
| C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN | 5.8946 |
| CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2 | 5.8943 |
| N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O | 5.892 |
| COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 | 5.8901 |
| CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1 | 5.8799 |
| OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2 | 5.8705 |
| N[C@H]([C@@H](O)C1=CC(O)=C(O)C=C1)C(O)=O | 5.862 |
| [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1 | 5.8484 |
| CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1 | 5.838 |
| OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O | 5.822 |
| ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1 | 5.8184 |
| CN1C(=O)CC(C1=O)C1=CC=CC=C1 | 5.8124 |
| OC(=O)C1=CC=CC=C1O | 5.8083 |
| NC(=N)N1CCC2=CC=CC=C2C1 | 5.7825 |
| [O-][N+](=O)C1=CC=C(O1)/C=N/N1CC(=O)NC1=O | 5.7824 |
| CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2 | 5.7793 |
| ClC1=CC(Cl)=C(CO/N=C(/CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 | 5.7711 |
| CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1 | 5.7639 |
| CC(C)[C@H](N)C(O)=O | 5.7636 |
| CC1CC(CC(C)(C)C1)OC(=O)C(O)C1=CC=CC=C1 | 5.76 |
| CCN(CC)CCOC(=O)C1=CC=C(N)C=C1 | 5.756 |
| CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC | 5.7534 |
| FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1 | 5.7486 |
| CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1 | 5.7352 |
| OC1=CC=CC=C1 | 5.7276 |
| CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2 | 5.7259 |
| CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O | 5.7251 |
| CN1C=CNC1=S | 5.7185 |
| OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 | 5.7127 |
| N[C@@H](CC1=CC=CC=C1)C(O)=O | 5.6852 |
| C[C@@H](O)[C@H](N)C(O)=O | 5.6773 |
| OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2 | 5.6753 |
| N[C@@H](CC1=CC=C(O)C=C1)C(O)=O | 5.6666 |
| O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1 | 5.6603 |
| CCOC(=O)C1=CC=C(N)C=C1 | 5.655 |
| CN[C@@H](C)[C@@H](O)C1=CC=CC=C1 | 5.6468 |
| CCCCC1(CC)C(=O)NC(=O)NC1=O | 5.6428 |
| CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1 | 5.641 |
| C[C@@H](N)[C@@H](O)C1=CC=CC=C1 | 5.6385 |
| NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1 | 5.6326 |
| CN[C@@H](C)[C@H](O)C1=CC=CC=C1 | 5.6255 |
| COC1=CC(C(O)C(C)N)=C(OC)C=C1 | 5.6252 |
| CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 | 5.6186 |
| CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2 | 5.6149 |
| C[C@H](N)[C@H](O)C1=CC(O)=CC=C1 | 5.6108 |
| OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2 | 5.6067 |
| NC1=NC(N)=C(C=C1)/N=N/C1=CC=CC=C1 | 5.6043 |
| CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1 | 5.5982 |
| N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O | 5.5951 |
| NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1 | 5.5938 |
| CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 | 5.5904 |
| CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O | 5.5881 |
| NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1 | 5.5872 |
| CC(C)C1=C(OCC2=NCCN2)C=C(C)C=C1 | 5.5839 |
| OC(=O)P(O)(O)=O | 5.581 |
| CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1 | 5.578 |
| CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1 | 5.5742 |
| NCCC1=CC=NN1 | 5.5635 |
| CC1=CNN=C1 | 5.5628 |
| [O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O | 5.5615 |
| CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1 | 5.5568 |
| NC1=CC(C(O)=O)=C(O)C=C1 | 5.5191 |
| NC(=O)C1=CC=CC=C1O | 5.5173 |
| CNC[C@H](O)C1=CC(O)=C(O)C=C1 | 5.5172 |
| CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | 5.5159 |
| CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O | 5.5105 |
| CC(N)C(=O)NC1=C(C)C=CC=C1C | 5.5082 |
| CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21 | 5.5018 |
| O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1 | 5.4923 |
| C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1 | 5.4682 |
| NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1 | 5.4667 |
| CC1=CC(=O)C2=CC=CC=C2C1=O | 5.4471 |
| NC1=CC(O)=C(C=C1)C(O)=O | 5.4335 |
| CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1 | 5.4294 |
| CCN1C(=O)NC(C1=O)C1=CC=CC=C1 | 5.4294 |
| CN1C(=O)OC(C)(C)C1=O | 5.4232 |
| COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1 | 5.4112 |
| CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1 | 5.4103 |
| CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1 | 5.4088 |
| CC(C)C1=CC=CC(C(C)C)=C1O | 5.3957 |
| OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1 | 5.3933 |
| NCCC[C@H](N)C(O)=O | 5.3882 |
| N[C@@H](CC1=CNC2=C1C=C(O)C=C2)C(O)=O | 5.3762 |
| NCCCC[C@H](N)C(O)=O | 5.3748 |
| ClC1=CC=CC(Cl)=C1NC1=NCCN1 | 5.3673 |
| CCN(CC)C(=O)N1CCN(C)CC1 | 5.3635 |
| CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1 | 5.3352 |
| CN1C=NC2=C1C(=O)N(C)C(=O)N2C | 5.3313 |
| O[Bi]1OC(=O)C2=CC=CC=C2O1 | 5.3308 |
| CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N(C)C1=O | 5.3306 |
| C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1 | 5.3094 |
| CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1 | 5.3086 |
| O[C@@H]1CNC(C1)C(O)=O | 5.3025 |
| CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1 | 5.2855 |
| CC(C)NCC(O)C1=CC(O)=C(O)C=C1 | 5.283 |
| CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 | 5.2768 |
| CNCCC1=CC=CC=N1 | 5.273 |
| CN1C=CC(=O)C(O)=C1C | 5.2728 |
| OC(=O)[C@@H]1CCCN1 | 5.264 |
| BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12 | 5.2565 |
| CN1C=NC2=C1C(=O)NC(=O)N2C | 5.2435 |
| CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1 | 5.2346 |
| N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O | 5.2212 |
| OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 | 5.2194 |
| CCC1(C)CC(=O)NC1=O | 5.2159 |
| N[C@@H]1CONC1=O | 5.2032 |
| CC(O)C(O)C1CNC2=C(N1)C(=O)N=C(N)N2 | 5.1999 |
| CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1 | 5.1996 |
| CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1 | 5.1989 |
| NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1 | 5.1966 |
| CNC[C@H](O)C1=CC(O)=CC=C1 | 5.1892 |
| CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C | 5.1871 |
| CC(C)CC1=CC=C(C=C1)C(C)C(O)=O | 5.1703 |
| CC(=O)OC1=CC=CC=C1C(O)=O | 5.1669 |
| CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1 | 5.1655 |
| [H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23 | 5.1542 |
| COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1 | 5.1478 |
| COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1 | 5.1441 |
| FC1=CNC(=O)NC1=O | 5.1318 |
| CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1 | 5.1113 |
| CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1 | 5.1096 |
| NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O | 5.1068 |
| CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(C)C=C1 | 5.1055 |
| OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F | 5.0966 |
| CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O | 5.0825 |
| CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1 | 5.0701 |
| [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1 | 5.0685 |
| CC(C)NCC(O)COC1=CC=CC=C1CC=C | 5.0593 |
| C[C@H](N)C(O)=O | 5.057 |
| CC(C)NCC(O)C1=CC(O)=CC(O)=C1 | 5.0536 |
| CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 | 5.0478 |
| CCN(CC)CC(=O)NC1=C(C)C=CC=C1C | 5.0421 |
| CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=N(=O)C1 | 5.0419 |
| ClCCNP1(=O)OCCCN1CCCl | 5.0259 |
| CCC(C)C1(CC)C(=O)NC(=O)NC1=O | 5.0059 |
| CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 | 5.0044 |
| CC1=CC2=CC3=C(OC(=O)C=C3C)C(C)=C2O1 | 4.9947 |
| NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O | 4.9875 |
| CN(C)N=NC1=C(N=CN1)C(N)=O | 4.9857 |
| CC(C)NCC(O)COC1=CC=CC=C1OCC=C | 4.9808 |
| CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C | 4.9796 |
| COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1 | 4.9672 |
| FC(F)(F)C(Cl)Br | 4.9575 |
| N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O | 4.9447 |
| BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1 | 4.9444 |
| COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1 | 4.9297 |
| CCN(CC)CCNC(=O)C1=CC=C(N)C=C1 | 4.9257 |
| FC(F)(F)C1=CC(=CC=C1)N1CCN(CCOC(=O)C2=CC=CC=C2NC2=C3C=CC(=CC3=NC=C2)C(F)(F)F)CC1 | 4.9228 |
| OC(=O)C1=CN=CC=C1 | 4.9182 |
| CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O | 4.9152 |
| CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O | 4.8842 |
| COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC | 4.8739 |
| CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 | 4.8724 |
| NC1=CC(=CNC1=O)C1=CC=NC=C1 | 4.8713 |
| CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1 | 4.8712 |
| CC(C)/N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1 | 4.8623 |
| CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12 | 4.8524 |
| NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1 | 4.8467 |
| NC1=CC=NC=C1 | 4.8453 |
| COC(F)(F)C(Cl)Cl | 4.8088 |
| CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F | 4.795 |
| CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F | 4.793 |
| CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1 | 4.7658 |
| CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C | 4.7495 |
| ClCCN(CCCl)C1=CNC(=O)NC1=O | 4.734 |
| CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1 | 4.7239 |
| CC(=O)NC1=CC=C(O)C=C1 | 4.7184 |
| ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1 | 4.7115 |
| COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC | 4.7007 |
| CN(CCCl)CCCl | 4.6918 |
| FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 | 4.6896 |
| CCCC1=CC(=O)NC(=S)N1 | 4.6845 |
| CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2 | 4.6758 |
| COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1 | 4.6736 |
| CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1 | 4.6709 |
| NC1=C2NC=NC2=NC=N1 | 4.659 |
| CCCN1C2=C(NC=N2)C(=O)NC1=O | 4.6231 |
| CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN | 4.6191 |
| CCCNC(C)C(=O)NC1=CC=CC=C1C | 4.5857 |
| CN1N=NC2=C(N=CN2C1=O)C(N)=O | 4.5784 |
| OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1 | 4.5744 |
| CC(C)C1=CC2=C(OC3=NC(N)=C(C=C3C2=O)C(O)=O)C=C1 | 4.5664 |
| CNC(C)CCC=C(C)C | 4.5579 |
| CC(C)C1(CC=C)C(=O)NC(=O)NC1=O | 4.5566 |
| CCCC(C)C1(CC)C(=O)NC(=O)NC1=O | 4.5539 |
| CCN(CC)C(C)C(=O)C1=CC=CC=C1 | 4.5459 |
| CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O | 4.5302 |
| O=C1N=CN=C2NNC=C12 | 4.5171 |
| CC(C)C[C@H](N)C(O)=O | 4.4648 |
| CCCC(CCC)C(O)=O | 4.4645 |
| FC(F)OC(F)(F)C(F)Cl | 4.4242 |
| C1CNCCN1 | 4.4238 |
| CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1 | 4.3803 |
| CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1 | 4.3715 |
| CCN(CC)CCNC(=O)C1=C(C)NC(/C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C | 4.3589 |
| CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1 | 4.3349 |
| CC(=O)C(O)=O | 4.3271 |
| CC(C)CN1C=NC2=C1C1=CC=CC=C1N=C2N | 4.2934 |
| ClCCN(CCCl)P1(=O)NCCCO1 | 4.2917 |
| CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC | 4.279 |
| CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O | 4.2435 |
| CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O | 4.2409 |
| CN1C2=C(NC=N2)C(=O)N(C)C1=O | 4.2262 |
| CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O | 4.2023 |
| N[C@@H](CC1=CN=CN1)C(O)=O | 4.1816 |
| NC1=C(F)C=NC(=O)N1 | 4.1626 |
| CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 | 4.1483 |
| CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O | 4.1155 |
| CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1 | 4.0658 |
| CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 | 4.058 |
| CCOC1=C(OCC)C=C(/C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1 | 4.0101 |
| CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC | 3.9748 |
| C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 | 3.9464 |
| NCCCNCCCCNCCCN | 3.8504 |
| CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12 | 3.8476 |
| CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12 | 3.8329 |
| CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1 | 3.595 |
| NC(=O)C1=NC=CN=C1 | 3.4337 |
| FC(F)OC(F)C(F)(F)F | 3.389 |
| CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1 | 3.3212 |
| CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N)N=CN=C12)OCOC(=O)C(C)(C)C | 2.9868 |
| CCC1NC(=O)C(C(O)C(C)C/C=C/C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C | 1.5436 |
Acknowledgements
This work was supported by Research Funding from University of Catania (FIR) 2014. Free academic licenses from ChemAxon and OpenEye Scientific Software for their suites of programs are gratefully acknowledged.
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