chembl_id
stringlengths 7
13
| conf_id
stringclasses 3
values | smiles
stringlengths 7
822
| mw
float64 43
1.65k
| atoms
int64 4
228
| heavy_atoms
int64 3
100
| heteroatoms
int64 0
60
| rotatable_bonds
int64 0
74
| stereocenters
int64 0
43
| rings
int64 0
21
| hbond_acceptors
int64 0
51
| hbond_donors
int64 0
34
| significant_negative_wavenumbers
bool 2
classes | nonunique_smiles
bool 2
classes | GFN2_TOTAL_ENERGY
float64 -354.31
-8.76
| GFN2_ATOMIC_ENERGY
float64 -314.98
-7.94
| GFN2_FORMATION_ENERGY
float64 -47.71
-0.55
| GFN2_TOTAL_ENTHALPY
float64 -352.97
-8.74
| GFN2_TOTAL_FREE_ENERGY
float64 -353.2
-8.77
| GFN2_DIPOLE_X
float64 -38.2
29.6
| GFN2_DIPOLE_Y
float64 -27.91
24.9
| GFN2_DIPOLE_Z
float64 -31.8
30
| GFN2_DIPOLE_TOT
float64 0
42
| GFN2_QUADRUPOLE_XX
float64 -487.01
422
| GFN2_QUADRUPOLE_XY
float64 -220.74
279
| GFN2_QUADRUPOLE_YY
float64 -245.39
247
| GFN2_QUADRUPOLE_XZ
float64 -243.77
254
| GFN2_QUADRUPOLE_yz
float64 -199.92
258
| GFN2_QUADRUPOLE_ZZ
float64 -223.47
240
| GFN2_ROT_CONSTANT_A
float64 0
1.19M
| GFN2_ROT_CONSTANT_B
float64 0
0.42
| GFN2_ROT_CONSTANT_C
float64 0
0.41
| GFN2_ENTHALPY_VIB
float64 304
72.4k
| GFN2_ENTHALPY_ROT
float64 593
889
| GFN2_ENTHALPY_TRANSL
float64 1.48k
1.48k
| GFN2_ENTHALPY_TOT
float64 2.67k
74.8k
| GFN2_HEAT_CAPACITY_VIB
float64 2.96
426
| GFN2_HEAT_CAPACITY_ROT
float64 1.99
2.98
| GFN2_HEAT_CAPACITY_TRANSL
float64 4.97
4.97
| GFN2_HEAT_CAPACITY_TOT
float64 10.9
434
| GFN2_ENTROPY_VIB
float64 1.4
485
| GFN2_ENTROPY_ROT
float64 12.1
47.2
| GFN2_ENTROPY_TRANSL
float64 37.2
48.1
| GFN2_ENTROPY_TOT
float64 53.1
577
| GFN2_HOMO_ENERGY
float64 -0.48
-0.29
| GFN2_LUMO_ENERGY
float64 -0.4
0.06
| GFN2_HOMO_LUMO_GAP
float64 0
0.45
| GFN2_FERMI_LEVEL
float64 -0.44
-0.15
| GFN2_DISPERSION_COEFFICIENT_MOLECULAR
float64 237
433k
| GFN2_POLARIZABILITY_MOLECULAR
float64 22.8
1.01k
| DFT_TOTAL_ENERGY
float64 -24,064.27
-151.01
| DFT_ATOMIC_ENERGY
float64 -24,042.33
-149.86
| DFT_FORMATION_ENERGY
float64 -36.56
-0.47
| DFT_DIPOLE_X
float64 -37.03
31.8
| DFT_DIPOLE_Y
float64 -26.05
23.7
| DFT_DIPOLE_Z
float64 -33.66
28.7
| DFT_DIPOLE_TOT
float64 0
40.8
| DFT_ROT_CONSTANT_A
float64 0
10.8
| DFT_ROT_CONSTANT_B
float64 0
0.37
| DFT_ROT_CONSTANT_C
float64 0
0.34
| DFT_XC_ENERGY
float64 -874.93
-14.39
| DFT_NUCLEAR_REPULSION_ENERGY
float64 59
31.2k
| DFT_ONE_ELECTRON_ENERGY
float64 -84,691.27
-345.4
| DFT_TWO_ELECTRON_ENERGY
float64 133
35.8k
| DFT_HOMO_ENERGY
float64 -0.42
-0.17
| DFT_LUMO_ENERGY
float64 -0.13
0.14
| DFT_HOMO_LUMO_GAP
float64 0.06
0.52
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CHEMBL100071 | conf_01 | [H]O/C(OC([H])([H])C([H])([H])[H])=C1\C(C([H])([H])[H])=NC(c2c([H])c([H])c([H])c([H])c2[H])=C(C(=O)OC([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H] | 329.162708 | 47 | 24 | 5 | 10 | 1 | 2 | 5 | 1 | false | false | -71.602088 | -60.798987 | -10.803102 | -71.197994 | -71.27869 | 2.435 | -1.845 | -0.869 | 3.175 | 16.382 | -15.921 | -7.265 | -6.471 | 11.235 | -9.118 | 0.012871 | 0.005395 | 0.004532 | 14,344.328 | 888.752 | 1,481.254 | 16,714.335 | 87.867 | 2.981 | 4.968 | 95.816 | 91.693 | 34.894 | 43.252 | 169.839 | -0.362281 | -0.276898 | 0.085384 | -0.319589 | 23,157.123427 | 234.480556 | -1,092.370958 | -1,084.150358 | -8.220599 | 2.79911 | -1.494237 | -1.911456 | 3.704244 | 0.012844 | 0.005397 | 0.00453 | -105.346951 | 2,150.691344 | -5,761.595129 | 2,623.918413 | -0.277903 | 0.004752 | 0.282655 |
CHEMBL100071 | conf_02 | [H]O/C(OC([H])([H])C([H])([H])[H])=C1\C(C([H])([H])[H])=NC(c2c([H])c([H])c([H])c([H])c2[H])=C(C(=O)OC([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H] | 329.162708 | 47 | 24 | 5 | 10 | 1 | 2 | 5 | 1 | false | false | -71.599532 | -60.798987 | -10.800545 | -71.195308 | -71.275832 | 3.525 | -0.292 | -0.44 | 3.566 | 16.755 | -7.068 | -4.38 | -11.974 | 7.893 | -12.375 | 0.012347 | 0.00534 | 0.004218 | 14,255.449 | 888.752 | 1,481.254 | 16,625.455 | 87.672 | 2.981 | 4.968 | 95.621 | 91.209 | 35.017 | 43.252 | 169.477 | -0.364386 | -0.279067 | 0.085318 | -0.321727 | 23,159.882265 | 234.495887 | -1,092.368562 | -1,084.150358 | -8.218203 | 3.341944 | -0.054811 | -1.569619 | 3.6926 | 0.012158 | 0.005314 | 0.004202 | -105.343668 | 2,133.991979 | -5,728.067407 | 2,607.088478 | -0.282718 | 0.002474 | 0.285192 |
CHEMBL100076 | conf_00 | [H]c1nc2c([H])c(-c3c([H])c([H])c([H])c([H])c3C([H])([H])N3C([H])([H])C([H])([H])OC([H])([H])C3([H])[H])c([H])c([H])c2c(N([H])c2c([H])c(OC([H])([H])[H])c(Cl)c([H])c2Cl)c1C#N | 518.127631 | 60 | 36 | 8 | 7 | 0 | 5 | 6 | 1 | false | false | -101.11705 | -86.579446 | -14.537604 | -100.630136 | -100.725143 | 3.492 | -4.26 | 2.359 | 5.993 | 3.356 | 20.032 | -3.366 | -7.504 | -1.511 | 0.01 | 0.004313 | 0.002015 | 0.001693 | 18,652.462 | 888.752 | 1,481.254 | 21,022.468 | 118.993 | 2.981 | 4.968 | 126.942 | 117.412 | 37.937 | 44.609 | 199.958 | -0.350412 | -0.291288 | 0.059124 | -0.32085 | 52,347.020686 | 359.022945 | -2,369.437914 | -2,358.426937 | -11.010978 | 3.380188 | -4.646481 | 2.115295 | 6.122902 | 0.004286 | 0.001907 | 0.001613 | -183.145807 | 4,105.442922 | -11,407.343241 | 5,115.665179 | -0.278577 | -0.018947 | 0.25963 |
CHEMBL100076 | conf_01 | [H]c1nc2c([H])c(-c3c([H])c([H])c([H])c([H])c3C([H])([H])N3C([H])([H])C([H])([H])OC([H])([H])C3([H])[H])c([H])c([H])c2c(N([H])c2c([H])c(OC([H])([H])[H])c(Cl)c([H])c2Cl)c1C#N | 518.127631 | 60 | 36 | 8 | 7 | 0 | 5 | 6 | 1 | false | false | -101.115926 | -86.579446 | -14.536481 | -100.629145 | -100.724189 | 1.5 | 2.564 | -5.19 | 5.982 | -10.767 | 4.953 | 7.86 | 17.204 | 13.753 | 2.907 | 0.004729 | 0.001592 | 0.001402 | 18,624.576 | 888.752 | 1,481.254 | 20,994.583 | 118.837 | 2.981 | 4.968 | 126.786 | 117.161 | 38.267 | 44.609 | 200.037 | -0.359372 | -0.295698 | 0.063674 | -0.327535 | 52,357.617123 | 359.057677 | -2,369.440816 | -2,358.426937 | -11.013879 | 1.642523 | 2.408109 | -5.388063 | 6.126017 | 0.00473 | 0.001495 | 0.001326 | -183.137118 | 3,966.638448 | -11,129.288697 | 4,976.398749 | -0.293955 | -0.024842 | 0.269113 |
CHEMBL100076 | conf_02 | [H]c1nc2c([H])c(-c3c([H])c([H])c([H])c([H])c3C([H])([H])N3C([H])([H])C([H])([H])OC([H])([H])C3([H])[H])c([H])c([H])c2c(N([H])c2c([H])c(OC([H])([H])[H])c(Cl)c([H])c2Cl)c1C#N | 518.127631 | 60 | 36 | 8 | 7 | 0 | 5 | 6 | 1 | false | false | -101.121556 | -86.579446 | -14.542111 | -100.6344 | -100.729106 | 3.284 | -3.411 | -1.769 | 5.055 | -2.914 | 3.703 | 16.366 | 10.497 | 2.072 | -13.452 | 0.004341 | 0.001854 | 0.001667 | 18,554.963 | 888.752 | 1,481.254 | 20,924.97 | 118.693 | 2.981 | 4.968 | 126.642 | 116.688 | 38.029 | 44.609 | 199.326 | -0.359429 | -0.299752 | 0.059677 | -0.329591 | 52,377.322808 | 359.129592 | -2,369.449447 | -2,358.426937 | -11.02251 | 3.139032 | -3.263932 | -2.20836 | 5.038217 | 0.004343 | 0.001735 | 0.001572 | -183.144476 | 4,065.004435 | -11,325.433327 | 5,074.180091 | -0.29304 | -0.029364 | 0.263676 |
CHEMBL100077 | conf_00 | [H]Oc1c([H])c([H])c2c(c1[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])N(C([H])([H])[C@@]3([H])C([H])([H])[C@]3(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c3c([H])c([H])c([H])c([H])c3[H])[C@]([H])(C2([H])[H])[C@@]1([H])C([H])([H])[H] | 645.425405 | 102 | 47 | 9 | 21 | 6 | 5 | 6 | 5 | false | false | -140.401743 | -117.886363 | -22.515381 | -139.481909 | -139.608553 | 0.524 | 4.806 | -1.052 | 4.947 | -15.296 | 0.689 | -0.219 | 2.008 | -3.209 | 15.515 | 0.002406 | 0.002044 | 0.001628 | 28,790.312 | 888.752 | 1,481.254 | 31,160.318 | 182.157 | 2.981 | 4.968 | 190.106 | 182.745 | 38.542 | 45.258 | 266.545 | -0.337144 | -0.240179 | 0.096965 | -0.288661 | 96,910.976622 | 472.769425 | -2,053.837807 | -2,036.483683 | -17.354124 | 0.56673 | 4.744063 | -0.379181 | 4.792817 | 0.002407 | 0.002045 | 0.001629 | -203.121163 | 6,713.153438 | -16,161.67925 | 7,597.930525 | -0.273858 | 0.041618 | 0.315476 |
CHEMBL100077 | conf_01 | [H]Oc1c([H])c([H])c2c(c1[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])N(C([H])([H])[C@@]3([H])C([H])([H])[C@]3(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c3c([H])c([H])c([H])c([H])c3[H])[C@]([H])(C2([H])[H])[C@@]1([H])C([H])([H])[H] | 645.425405 | 102 | 47 | 9 | 21 | 6 | 5 | 6 | 5 | false | false | -140.395821 | -117.886363 | -22.509458 | -139.475888 | -139.604837 | -3.324 | 2.125 | 6.196 | 7.347 | 2.874 | -15.178 | -17.244 | 30.711 | 7.134 | 14.37 | 0.002284 | 0.001628 | 0.001075 | 29,140.71 | 888.752 | 1,481.254 | 31,510.716 | 182.771 | 2.981 | 4.968 | 190.72 | 186.907 | 39.232 | 45.258 | 271.397 | -0.340662 | -0.24073 | 0.099932 | -0.290696 | 96,905.62205 | 472.769458 | -2,053.827254 | -2,036.483683 | -17.343571 | -3.263914 | 2.421126 | 5.78948 | 7.073405 | 0.002281 | 0.001629 | 0.001075 | -203.122223 | 6,330.034272 | -15,394.99411 | 7,214.367953 | -0.279565 | 0.039326 | 0.318891 |
CHEMBL100077 | conf_02 | [H]Oc1c([H])c([H])c2c(c1[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])N(C([H])([H])[C@@]3([H])C([H])([H])[C@]3(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c3c([H])c([H])c([H])c([H])c3[H])[C@]([H])(C2([H])[H])[C@@]1([H])C([H])([H])[H] | 645.425405 | 102 | 47 | 9 | 21 | 6 | 5 | 6 | 5 | false | false | -140.40416 | -117.886363 | -22.517798 | -139.483812 | -139.610023 | 1.093 | 4.125 | 3.469 | 5.501 | -15.06 | 2.431 | 4.973 | 7.287 | 3.635 | 10.087 | 0.002774 | 0.001941 | 0.001539 | 28,676.99 | 888.752 | 1,481.254 | 31,046.997 | 182.114 | 2.981 | 4.968 | 190.063 | 181.868 | 38.507 | 45.258 | 265.633 | -0.336089 | -0.241877 | 0.094212 | -0.288983 | 96,864.696301 | 472.654248 | -2,053.842033 | -2,036.483683 | -17.35835 | 0.965393 | 3.578208 | 3.778926 | 5.292999 | 0.002765 | 0.001938 | 0.00154 | -203.121755 | 6,738.785683 | -16,212.392221 | 7,623.010876 | -0.274195 | 0.038725 | 0.312919 |
CHEMBL100079 | conf_00 | [H]OC([H])([H])[C@@]([H])(N([H])c1nc(N([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c2nc(Cl)n(C([H])(C([H])([H])[H])C([H])([H])[H])c2n1)C([H])([H])C([H])([H])[H] | 388.177837 | 52 | 27 | 8 | 12 | 1 | 3 | 7 | 3 | false | false | -79.683005 | -67.794777 | -11.888227 | -79.235176 | -79.321328 | -2.521 | -1.899 | 2.127 | 3.806 | 13.738 | -6.139 | -7.61 | -0.434 | -2.492 | -6.128 | 0.006734 | 0.003694 | 0.002667 | 15,648.804 | 888.752 | 1,481.254 | 18,018.81 | 97.127 | 2.981 | 4.968 | 105.076 | 101.134 | 36.441 | 43.746 | 181.321 | -0.352351 | -0.231156 | 0.121195 | -0.291754 | 31,065.571964 | 271.345354 | -1,601.738103 | -1,592.826038 | -8.912065 | -2.160952 | -0.751858 | 1.233164 | 2.599172 | 0.006419 | 0.003666 | 0.002602 | -132.584992 | 2,652.365325 | -7,459.555257 | 3,338.080234 | -0.26478 | 0.056375 | 0.321155 |
CHEMBL100079 | conf_01 | [H]OC([H])([H])[C@@]([H])(N([H])c1nc(N([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c2nc(Cl)n(C([H])(C([H])([H])[H])C([H])([H])[H])c2n1)C([H])([H])C([H])([H])[H] | 388.177837 | 52 | 27 | 8 | 12 | 1 | 3 | 7 | 3 | false | false | -79.688615 | -67.794777 | -11.893838 | -79.240775 | -79.324665 | 1.85 | -2.209 | 0.175 | 2.887 | -1.615 | -4.951 | -2.293 | -3.819 | 2.845 | 3.908 | 0.00754 | 0.00481 | 0.003312 | 15,303.073 | 888.752 | 1,481.254 | 17,673.079 | 96.003 | 2.981 | 4.968 | 103.952 | 96.965 | 35.851 | 43.746 | 176.562 | -0.359844 | -0.239167 | 0.120677 | -0.299506 | 31,109.556582 | 271.530441 | -1,601.74891 | -1,592.826038 | -8.922872 | 1.585367 | -0.899994 | 0.104175 | 1.825988 | 0.007084 | 0.00474 | 0.00319 | -132.589858 | 2,780.60023 | -7,715.746572 | 3,466.035498 | -0.271546 | 0.050332 | 0.321877 |
CHEMBL100079 | conf_02 | [H]OC([H])([H])[C@@]([H])(N([H])c1nc(N([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c2nc(Cl)n(C([H])(C([H])([H])[H])C([H])([H])[H])c2n1)C([H])([H])C([H])([H])[H] | 388.177837 | 52 | 27 | 8 | 12 | 1 | 3 | 7 | 3 | false | false | -79.689941 | -67.794777 | -11.895164 | -79.241986 | -79.326011 | 1.126 | -2.544 | 1.004 | 2.957 | -4.71 | -5.16 | 2.768 | -1.078 | 5.478 | 1.941 | 0.007059 | 0.003742 | 0.002743 | 15,255.275 | 888.752 | 1,481.254 | 17,625.281 | 95.971 | 2.981 | 4.968 | 103.92 | 96.745 | 36.353 | 43.746 | 176.845 | -0.360719 | -0.239951 | 0.120768 | -0.300335 | 31,087.085975 | 271.427579 | -1,601.753714 | -1,592.826038 | -8.927675 | 1.140869 | -1.319121 | 0.704146 | 1.88082 | 0.006652 | 0.003725 | 0.002676 | -132.58603 | 2,680.716483 | -7,515.594542 | 3,365.755411 | -0.272845 | 0.047743 | 0.320589 |
CHEMBL10008 | conf_01 | [H]c1oc(C([H])([H])OC(=O)c2c([H])c([H])c([H])c([H])c2OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c(=O)c1OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | 430.162768 | 57 | 31 | 8 | 5 | 0 | 2 | 8 | 0 | true | false | -95.088712 | -81.617224 | -13.471488 | -94.609836 | -94.704494 | -2.28 | -1.482 | 3.002 | 4.05 | -2.308 | 9.36 | 17.732 | -15.601 | 5.969 | -15.424 | 0.008554 | 0.003071 | 0.002828 | 18,600.135 | 888.752 | 1,481.254 | 20,970.141 | 113.77 | 2.981 | 4.968 | 121.719 | 118.846 | 36.328 | 44.049 | 199.223 | -0.386546 | -0.278857 | 0.10769 | -0.332701 | 34,877.045314 | 284.619185 | -1,492.373889 | -1,482.234536 | -10.139354 | -1.879109 | -1.445807 | 2.688276 | 3.584444 | 0.008201 | 0.003036 | 0.002761 | -140.391307 | 3,325.573726 | -8,651.093162 | 3,973.587698 | -0.319193 | 0.015637 | 0.33483 |
CHEMBL10008 | conf_02 | [H]c1oc(C([H])([H])OC(=O)c2c([H])c([H])c([H])c([H])c2OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c(=O)c1OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | 430.162768 | 57 | 31 | 8 | 5 | 0 | 2 | 8 | 0 | true | false | -95.080737 | -81.617224 | -13.463513 | -94.602369 | -94.698085 | -2.381 | 0.381 | 2.379 | 3.387 | 11.73 | 15.867 | 1.828 | 17.687 | 3.962 | -13.559 | 0.009259 | 0.001921 | 0.001796 | 18,744.049 | 888.752 | 1,481.254 | 21,114.055 | 114.006 | 2.981 | 4.968 | 121.955 | 120.237 | 37.167 | 44.049 | 201.452 | -0.39285 | -0.280868 | 0.111982 | -0.336859 | 34,877.763737 | 284.617729 | -1,492.36831 | -1,482.234536 | -10.133775 | -2.182989 | 0.140142 | 2.16922 | 3.080681 | 0.009087 | 0.00192 | 0.001792 | -140.380208 | 3,073.809078 | -8,147.289849 | 3,721.535847 | -0.33159 | 0.012377 | 0.343967 |
CHEMBL10008 | conf_00 | [H]c1oc(C([H])([H])OC(=O)c2c([H])c([H])c([H])c([H])c2OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c(=O)c1OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | 430.162768 | 57 | 31 | 8 | 5 | 0 | 2 | 8 | 0 | true | false | -95.08435 | -81.617224 | -13.467126 | -94.605573 | -94.699945 | -3.434 | 0.691 | -4.13 | 5.415 | 20.716 | 11.948 | -0.816 | -16.931 | 13.312 | -19.9 | 0.010624 | 0.002749 | 0.002481 | 18,529.816 | 888.752 | 1,481.254 | 20,899.822 | 113.726 | 2.981 | 4.968 | 121.675 | 118.22 | 36.353 | 44.049 | 198.622 | -0.389904 | -0.282163 | 0.107741 | -0.336034 | 34,867.048009 | 284.581532 | -1,492.370996 | -1,482.234536 | -10.13646 | -2.839815 | 0.625303 | -3.355768 | 4.440353 | 0.010189 | 0.002713 | 0.00243 | -140.386335 | 3,294.300552 | -8,588.102415 | 3,941.868291 | -0.325696 | 0.010829 | 0.336526 |
CHEMBL100081 | conf_00 | [H]ON([H])C(=O)c1c([H])c([H])c([H])c(C([H])([H])[H])c1N(C([H])([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H] | 553.224657 | 74 | 39 | 10 | 14 | 0 | 4 | 7 | 2 | true | false | -116.352143 | -99.347063 | -17.00508 | -115.722022 | -115.829166 | 3.873 | 4.191 | 8.413 | 10.165 | 7.445 | -23.898 | 11.428 | -29.965 | -19.906 | -18.873 | 0.003954 | 0.001918 | 0.001577 | 22,320.257 | 888.752 | 1,481.254 | 24,690.264 | 140.863 | 2.981 | 4.968 | 148.812 | 142.561 | 38.143 | 44.799 | 225.504 | -0.351761 | -0.2565 | 0.095261 | -0.30413 | 63,436.98681 | 390.119672 | -2,137.902145 | -2,125.131387 | -12.770758 | 3.259261 | 3.907655 | 7.524026 | 9.083145 | 0.003931 | 0.001819 | 0.001514 | -186.21171 | 4,921.92999 | -12,715.569865 | 5,842.023655 | -0.29346 | 0.022723 | 0.316184 |
CHEMBL100081 | conf_01 | [H]ON([H])C(=O)c1c([H])c([H])c([H])c(C([H])([H])[H])c1N(C([H])([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H] | 553.224657 | 74 | 39 | 10 | 14 | 0 | 4 | 7 | 2 | true | false | -116.355968 | -99.347063 | -17.008906 | -115.725613 | -115.830729 | 3.505 | 6.621 | 6.715 | 10.061 | 27.978 | 5.868 | -12.692 | -20.865 | -25.713 | -15.286 | 0.006999 | 0.001597 | 0.001502 | 22,103.15 | 888.752 | 1,481.254 | 24,473.157 | 140.851 | 2.981 | 4.968 | 148.8 | 138.63 | 37.806 | 44.799 | 221.235 | -0.367809 | -0.25342 | 0.114389 | -0.310615 | 63,343.861255 | 389.816523 | -2,137.897908 | -2,125.131387 | -12.766521 | 3.410105 | 5.946226 | 5.857879 | 9.016716 | 0.006812 | 0.00152 | 0.001434 | -186.220511 | 5,012.553546 | -12,896.333095 | 5,932.181866 | -0.29542 | 0.027043 | 0.322463 |
CHEMBL100081 | conf_02 | [H]ON([H])C(=O)c1c([H])c([H])c([H])c(C([H])([H])[H])c1N(C([H])([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H] | 553.224657 | 74 | 39 | 10 | 14 | 0 | 4 | 7 | 2 | true | false | -116.345852 | -99.347063 | -16.998789 | -115.716668 | -115.824782 | 0.196 | 3.024 | -3.332 | 4.505 | 9.389 | -22.401 | -2.122 | 20.025 | -12.93 | -7.267 | 0.005157 | 0.001457 | 0.001268 | 22,506.761 | 888.752 | 1,481.254 | 24,876.768 | 141.456 | 2.981 | 4.968 | 149.405 | 144.378 | 38.369 | 44.799 | 227.546 | -0.344014 | -0.261735 | 0.082279 | -0.302874 | 63,398.420746 | 390.005504 | -2,137.897668 | -2,125.131387 | -12.766281 | -0.085402 | 2.693236 | -2.993976 | 4.027991 | 0.005141 | 0.00141 | 0.001233 | -186.209822 | 4,841.594862 | -12,555.155019 | 5,761.945281 | -0.286823 | 0.019093 | 0.305916 |
CHEMBL100082 | conf_00 | [H]OC(=O)c1c([H])c([H])c2c([H])c([H])c(/C([H])=C(\[H])c3c([H])c([H])c(O[H])c(O[H])c3[H])nc2c1O[H] | 323.079373 | 37 | 24 | 6 | 6 | 0 | 3 | 6 | 4 | false | true | -68.429289 | -58.83847 | -9.59082 | -68.141276 | -68.21111 | -7.216 | -3.65 | 4.547 | 9.277 | -38.924 | -5.296 | 25.502 | 24.685 | -0.961 | 13.422 | 0.022434 | 0.002555 | 0.002302 | 11,181.52 | 888.752 | 1,481.254 | 13,551.526 | 75.179 | 2.981 | 4.968 | 83.128 | 68.025 | 35.758 | 43.196 | 146.978 | -0.379668 | -0.300246 | 0.079422 | -0.339957 | 19,372.450353 | 219.99643 | -1,123.454534 | -1,116.304011 | -7.150523 | -6.870879 | -3.853348 | 4.368028 | 9.007604 | 0.021817 | 0.002545 | 0.002289 | -105.52393 | 1,803.427131 | -5,110.91674 | 2,289.581806 | -0.282607 | -0.025863 | 0.256744 |
CHEMBL100082 | conf_01 | [H]OC(=O)c1c([H])c([H])c2c([H])c([H])c(/C([H])=C(\[H])c3c([H])c([H])c(O[H])c(O[H])c3[H])nc2c1O[H] | 323.079373 | 37 | 24 | 6 | 6 | 0 | 3 | 6 | 4 | false | true | -68.435428 | -58.83847 | -9.596958 | -68.147305 | -68.217139 | -9.671 | -3.99 | 5.82 | 11.973 | -13.866 | -9.591 | 13.921 | 18.119 | 3.745 | -0.055 | 0.022631 | 0.002549 | 0.002293 | 11,155.114 | 888.752 | 1,481.254 | 13,525.12 | 75.069 | 2.981 | 4.968 | 83.018 | 68.027 | 35.755 | 43.196 | 146.978 | -0.381103 | -0.298735 | 0.082368 | -0.339919 | 19,358.860008 | 219.900066 | -1,123.46121 | -1,116.304011 | -7.157199 | -9.105999 | -4.197317 | 5.619576 | 11.494187 | 0.021949 | 0.002536 | 0.002277 | -105.525541 | 1,803.046398 | -5,110.266206 | 2,289.306842 | -0.284736 | -0.024429 | 0.260307 |
CHEMBL100082 | conf_02 | [H]OC(=O)c1c([H])c([H])c2c([H])c([H])c(/C([H])=C(\[H])c3c([H])c([H])c(O[H])c(O[H])c3[H])nc2c1O[H] | 323.079373 | 37 | 24 | 6 | 6 | 0 | 3 | 6 | 4 | false | true | -68.43646 | -58.83847 | -9.59799 | -68.148394 | -68.217933 | -8.56 | -0.933 | 3.289 | 9.218 | -46.172 | -33.141 | 21.337 | -1.901 | 18.423 | 24.836 | 0.02037 | 0.002762 | 0.002439 | 11,118.537 | 888.752 | 1,481.254 | 13,488.543 | 75.023 | 2.981 | 4.968 | 82.972 | 67.443 | 35.719 | 43.196 | 146.358 | -0.380899 | -0.299612 | 0.081288 | -0.340255 | 19,357.823756 | 219.891776 | -1,123.46213 | -1,116.304011 | -7.158119 | -8.172727 | -1.352891 | 2.871374 | 8.767473 | 0.02012 | 0.002753 | 0.002429 | -105.52586 | 1,818.559704 | -5,141.338467 | 2,304.865353 | -0.28422 | -0.028491 | 0.255729 |
CHEMBL100086 | conf_02 | [H]O[C@]1(c2c([H])c([H])c3c(c2[H])OC([H])([H])O3)C([H])([H])C([H])([H])[C@@]([H])(N2C([H])([H])C([H])([H])N(C([H])([H])c3c([H])c([H])c([H])c(OC([H])([H])[H])c3[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H] | 424.236208 | 63 | 31 | 6 | 7 | 0 | 5 | 6 | 1 | false | false | -91.989961 | -77.705934 | -14.284027 | -91.435718 | -91.522819 | 0.224 | -0.15 | -0.468 | 0.538 | 14.366 | -10.676 | -10.134 | 11.518 | 2.953 | -4.231 | 0.016069 | 0.001232 | 0.001211 | 16,184.502 | 888.752 | 1,481.254 | 18,554.508 | 107.057 | 2.981 | 4.968 | 115.006 | 101.858 | 37.452 | 44.008 | 183.318 | -0.328467 | -0.228612 | 0.099855 | -0.278539 | 39,696.132556 | 304.427268 | -1,380.85798 | -1,369.983807 | -10.874174 | -0.047884 | 0.043685 | 0.074895 | 0.099048 | 0.016054 | 0.001226 | 0.001205 | -134.76267 | 2,933.295685 | -7,708.930059 | 3,529.595085 | -0.270121 | 0.060353 | 0.330473 |
CHEMBL100086 | conf_00 | [H]O[C@]1(c2c([H])c([H])c3c(c2[H])OC([H])([H])O3)C([H])([H])C([H])([H])[C@@]([H])(N2C([H])([H])C([H])([H])N(C([H])([H])c3c([H])c([H])c([H])c(OC([H])([H])[H])c3[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H] | 424.236208 | 63 | 31 | 6 | 7 | 0 | 5 | 6 | 1 | false | false | -91.998894 | -77.705934 | -14.29296 | -91.444389 | -91.529006 | 0.114 | -2.778 | 0.071 | 2.781 | -4.009 | -3.645 | 0.809 | -10.003 | -1.184 | 3.2 | 0.005678 | 0.003691 | 0.002389 | 15,847.541 | 888.752 | 1,481.254 | 18,217.547 | 106.422 | 2.981 | 4.968 | 114.371 | 97.363 | 36.721 | 44.008 | 178.092 | -0.34114 | -0.227542 | 0.113598 | -0.284341 | 39,721.851917 | 304.525353 | -1,380.877268 | -1,369.983807 | -10.893462 | 0.22011 | -2.251536 | -0.038686 | 2.2626 | 0.005558 | 0.003683 | 0.002368 | -134.76135 | 3,232.480417 | -8,307.124549 | 3,828.59106 | -0.282172 | 0.061293 | 0.343465 |
CHEMBL100086 | conf_01 | [H]O[C@]1(c2c([H])c([H])c3c(c2[H])OC([H])([H])O3)C([H])([H])C([H])([H])[C@@]([H])(N2C([H])([H])C([H])([H])N(C([H])([H])c3c([H])c([H])c([H])c(OC([H])([H])[H])c3[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H] | 424.236208 | 63 | 31 | 6 | 7 | 0 | 5 | 6 | 1 | false | false | -91.997057 | -77.705934 | -14.291124 | -91.442284 | -91.52739 | 0.676 | 1.561 | -2.343 | 2.896 | -2.484 | -10.629 | -2.367 | -10.433 | -2.591 | 4.851 | 0.007438 | 0.002476 | 0.002425 | 15,859.627 | 888.752 | 1,481.254 | 18,229.633 | 106.767 | 2.981 | 4.968 | 114.716 | 98.279 | 36.834 | 44.008 | 179.121 | -0.333961 | -0.232769 | 0.101192 | -0.283365 | 39,669.387602 | 304.310805 | -1,380.8659 | -1,369.983807 | -10.882093 | 0.583213 | 1.683366 | -2.285121 | 2.897522 | 0.007363 | 0.002457 | 0.002408 | -134.773317 | 3,183.577573 | -8,209.182022 | 3,779.574778 | -0.268824 | 0.056894 | 0.325718 |
CHEMBL100088 | conf_00 | [H]c1c(F)c([H])c2c(c1[H])n(C([H])(C([H])([H])[H])C([H])([H])[H])c(=O)n2C(=O)N([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H] | 363.207053 | 52 | 26 | 8 | 7 | 0 | 3 | 6 | 1 | false | false | -79.413942 | -67.693561 | -11.72038 | -78.9604 | -79.04043 | -1.184 | 1.009 | -4.257 | 4.533 | 18.51 | -15.126 | -5.272 | 23.426 | 14.643 | -13.237 | 0.011768 | 0.003409 | 0.002912 | 14,239.667 | 888.752 | 1,481.254 | 16,609.674 | 91.948 | 2.981 | 4.968 | 99.897 | 89.014 | 35.879 | 43.545 | 168.438 | -0.337335 | -0.252419 | 0.084916 | -0.294877 | 26,734.906827 | 247.726237 | -1,224.427258 | -1,215.610516 | -8.816742 | -1.097567 | 0.868455 | -3.627126 | 3.88779 | 0.011078 | 0.003316 | 0.002803 | -117.033086 | 2,455.756474 | -6,548.310979 | 2,985.20652 | -0.273598 | 0.042568 | 0.316166 |
CHEMBL100088 | conf_01 | [H]c1c(F)c([H])c2c(c1[H])n(C([H])(C([H])([H])[H])C([H])([H])[H])c(=O)n2C(=O)N([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H] | 363.207053 | 52 | 26 | 8 | 7 | 0 | 3 | 6 | 1 | false | false | -79.410213 | -67.693561 | -11.716651 | -78.956553 | -79.037317 | 0.01 | 2.168 | -3.601 | 4.204 | 14.186 | -11.388 | 2.59 | 29.743 | 14.632 | -16.776 | 0.011808 | 0.003904 | 0.003125 | 14,397.28 | 888.752 | 1,481.254 | 16,767.286 | 91.824 | 2.981 | 4.968 | 99.773 | 90.768 | 35.671 | 43.545 | 169.983 | -0.334128 | -0.250159 | 0.08397 | -0.292144 | 26,754.827264 | 247.829525 | -1,224.424018 | -1,215.610516 | -8.813502 | -0.219114 | 1.837587 | -2.850912 | 3.398887 | 0.011164 | 0.003771 | 0.002995 | -117.031278 | 2,498.056017 | -6,633.271302 | 3,027.869238 | -0.273714 | 0.044101 | 0.317815 |
CHEMBL100088 | conf_02 | [H]c1c(F)c([H])c2c(c1[H])n(C([H])(C([H])([H])[H])C([H])([H])[H])c(=O)n2C(=O)N([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H] | 363.207053 | 52 | 26 | 8 | 7 | 0 | 3 | 6 | 1 | false | false | -79.415676 | -67.693561 | -11.722115 | -78.962279 | -79.043291 | -2.229 | 1.472 | -3.97 | 4.785 | 31.176 | -1.653 | -7.066 | 14.307 | 10.442 | -24.11 | 0.013541 | 0.002425 | 0.002122 | 14,392.222 | 888.752 | 1,481.254 | 16,762.228 | 91.902 | 2.981 | 4.968 | 99.852 | 90.567 | 36.392 | 43.545 | 170.504 | -0.348822 | -0.251675 | 0.097147 | -0.300249 | 26,757.956045 | 247.834694 | -1,224.432823 | -1,215.610516 | -8.822307 | -1.796057 | 1.107405 | -3.331008 | 3.943067 | 0.012754 | 0.00237 | 0.002062 | -117.025959 | 2,346.082147 | -6,329.114456 | 2,875.667175 | -0.294038 | 0.043887 | 0.337925 |
CHEMBL100089 | conf_01 | [H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])S(=O)(=O)C([H])([H])[H])C([H])([H])S(=O)(=O)c1c([H])c([H])c2c([H])c([H])c([H])c([H])c2c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 740.327742 | 103 | 51 | 13 | 15 | 6 | 5 | 8 | 4 | false | false | -154.624797 | -131.695825 | -22.928972 | -153.726642 | -153.860065 | 13.569 | 0.658 | 3.955 | 14.151 | 41.847 | -8.214 | -38.909 | 15.309 | -2.339 | -2.939 | 0.002256 | 0.001216 | 0.000939 | 30,646.404 | 888.752 | 1,481.254 | 33,016.41 | 194.209 | 2.981 | 4.968 | 202.158 | 195.475 | 39.669 | 45.667 | 280.812 | -0.316563 | -0.303852 | 0.012711 | -0.310207 | 115,631.340543 | 520.623763 | -3,018.746996 | -3,001.327684 | -17.419312 | 12.566073 | 0.55551 | 4.008842 | 13.201727 | 0.002243 | 0.001201 | 0.00093 | -253.553437 | 8,019.930998 | -20,101.460587 | 9,316.45043 | -0.267449 | -0.025298 | 0.242151 |
CHEMBL100089 | conf_00 | [H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])S(=O)(=O)C([H])([H])[H])C([H])([H])S(=O)(=O)c1c([H])c([H])c2c([H])c([H])c([H])c([H])c2c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 740.327742 | 103 | 51 | 13 | 15 | 6 | 5 | 8 | 4 | false | false | -154.62085 | -131.695825 | -22.925025 | -153.722315 | -153.853515 | 3.134 | -0.64 | -10.499 | 10.976 | 3.009 | 2.194 | 15.191 | -27.579 | -16.325 | -18.2 | 0.001707 | 0.001472 | 0.001293 | 30,267.3 | 888.752 | 1,481.254 | 32,637.307 | 193.214 | 2.981 | 4.968 | 201.163 | 191.029 | 39.439 | 45.667 | 276.134 | -0.35046 | -0.294112 | 0.056348 | -0.322286 | 115,468.371913 | 520.243472 | -3,018.752605 | -3,001.327684 | -17.424921 | 2.372878 | -1.374118 | -8.780076 | 9.198287 | 0.001676 | 0.001443 | 0.001269 | -253.553643 | 8,178.463164 | -20,417.063183 | 9,473.520865 | -0.30362 | -0.013596 | 0.290023 |
CHEMBL100089 | conf_02 | [H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])S(=O)(=O)C([H])([H])[H])C([H])([H])S(=O)(=O)c1c([H])c([H])c2c([H])c([H])c([H])c([H])c2c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 740.327742 | 103 | 51 | 13 | 15 | 6 | 5 | 8 | 4 | false | false | -154.630541 | -131.695825 | -22.934716 | -153.732334 | -153.865138 | 8.939 | 7.487 | 7.114 | 13.658 | 29.226 | -0.626 | -41.857 | 28.951 | -4.37 | 12.63 | 0.003202 | 0.000926 | 0.000829 | 30,578.418 | 888.752 | 1,481.254 | 32,948.424 | 194.273 | 2.981 | 4.968 | 202.222 | 194.126 | 39.716 | 45.667 | 279.509 | -0.333513 | -0.30048 | 0.033033 | -0.316996 | 115,539.592563 | 520.396235 | -3,018.750657 | -3,001.327684 | -17.422973 | 8.615231 | 6.578251 | 6.890284 | 12.844127 | 0.003187 | 0.000912 | 0.000818 | -253.558958 | 7,914.83207 | -19,890.426492 | 9,210.519378 | -0.28007 | -0.023096 | 0.256974 |
CHEMBL10009 | conf_00 | [H]c1c([H])c([H])c2c(c1[H])-c1c(C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c(OC([H])([H])[H])c([H])c([H])c3n1C2([H])[H] | 348.183778 | 50 | 26 | 4 | 8 | 0 | 4 | 3 | 1 | false | false | -73.38703 | -61.642969 | -11.744062 | -72.953843 | -73.031177 | -0.445 | -4.989 | -1.545 | 5.243 | 0.645 | -0.363 | -9.347 | 2.304 | 0.385 | 8.702 | 0.009804 | 0.004899 | 0.003972 | 13,433.312 | 888.752 | 1,481.254 | 15,803.318 | 87.686 | 2.981 | 4.968 | 95.635 | 83.952 | 35.391 | 43.419 | 162.762 | -0.348602 | -0.253789 | 0.094813 | -0.301195 | 27,883.600824 | 260.384923 | -1,111.634554 | -1,102.616207 | -9.018347 | -0.177126 | -4.854829 | -1.615604 | 5.119659 | 0.009599 | 0.004886 | 0.003931 | -109.638007 | 2,344.296312 | -6,168.199391 | 2,821.950195 | -0.261155 | 0.019015 | 0.28017 |
CHEMBL10009 | conf_01 | [H]c1c([H])c([H])c2c(c1[H])-c1c(C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c(OC([H])([H])[H])c([H])c([H])c3n1C2([H])[H] | 348.183778 | 50 | 26 | 4 | 8 | 0 | 4 | 3 | 1 | false | false | -73.38961 | -61.642969 | -11.746641 | -72.956581 | -73.034422 | 1.037 | -3.779 | -3.225 | 5.076 | -1.71 | 0.093 | 4.231 | -5.745 | -14.624 | -2.521 | 0.010827 | 0.005122 | 0.004439 | 13,548.737 | 888.752 | 1,481.254 | 15,918.743 | 87.873 | 2.981 | 4.968 | 95.823 | 85.274 | 35.138 | 43.419 | 163.831 | -0.349113 | -0.253599 | 0.095514 | -0.301356 | 27,910.445041 | 260.509379 | -1,111.637232 | -1,102.616207 | -9.021025 | 1.040807 | -3.772017 | -2.653903 | 4.728064 | 0.010748 | 0.005102 | 0.004411 | -109.635074 | 2,380.4089 | -6,240.347872 | 2,857.983235 | -0.26195 | 0.017727 | 0.279677 |
CHEMBL10009 | conf_02 | [H]c1c([H])c([H])c2c(c1[H])-c1c(C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c(OC([H])([H])[H])c([H])c([H])c3n1C2([H])[H] | 348.183778 | 50 | 26 | 4 | 8 | 0 | 4 | 3 | 1 | false | false | -73.385307 | -61.642969 | -11.742338 | -72.952361 | -73.030929 | 0.155 | -4.237 | -3.23 | 5.33 | 8.199 | 4.641 | -0.809 | -9.822 | -6.743 | -7.39 | 0.006265 | 0.004824 | 0.002825 | 13,630.654 | 888.752 | 1,481.254 | 16,000.66 | 87.986 | 2.981 | 4.968 | 95.935 | 85.751 | 36.19 | 43.419 | 165.36 | -0.351487 | -0.253958 | 0.097529 | -0.302723 | 27,893.820874 | 260.428655 | -1,111.631498 | -1,102.616207 | -9.015291 | 0.24801 | -4.12384 | -2.754815 | 4.965538 | 0.006267 | 0.004709 | 0.002786 | -109.629201 | 2,206.913266 | -5,893.030274 | 2,684.153278 | -0.262774 | 0.01826 | 0.281034 |
CHEMBL100091 | conf_00 | [H]c1c([H])c(C(=O)n2c(C([H])([H])[H])c(C([H])([H])C(=O)OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c(OC([H])([H])[H])c([H])c([H])c32)c([H])c([H])c1Cl | 457.165601 | 60 | 32 | 7 | 13 | 0 | 3 | 6 | 0 | false | false | -95.668326 | -81.776311 | -13.892015 | -95.159426 | -95.255774 | -0.775 | 3.116 | 1.439 | 3.518 | -3.656 | -4.546 | -6.406 | 7.872 | 7.175 | 10.062 | 0.008713 | 0.001826 | 0.001592 | 18,632.425 | 888.752 | 1,481.254 | 21,002.431 | 114.46 | 2.981 | 4.968 | 122.409 | 121.151 | 37.397 | 44.233 | 202.781 | -0.370921 | -0.282091 | 0.08883 | -0.326506 | 41,691.069495 | 315.146698 | -1,859.013048 | -1,848.416748 | -10.5963 | -0.95691 | 2.545123 | 1.412062 | 3.063861 | 0.008697 | 0.001719 | 0.00151 | -155.732612 | 3,352.368993 | -9,207.3793 | 4,151.780941 | -0.282007 | 0.003287 | 0.285293 |
CHEMBL100091 | conf_02 | [H]c1c([H])c(C(=O)n2c(C([H])([H])[H])c(C([H])([H])C(=O)OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c(OC([H])([H])[H])c([H])c([H])c32)c([H])c([H])c1Cl | 457.165601 | 60 | 32 | 7 | 13 | 0 | 3 | 6 | 0 | false | false | -95.66942 | -81.776311 | -13.893109 | -95.160188 | -95.25692 | 1.106 | 0.696 | 3.566 | 3.798 | -2.461 | 10.222 | 4.657 | 4.488 | -1.571 | -2.196 | 0.007116 | 0.001782 | 0.001523 | 18,666.482 | 888.752 | 1,481.254 | 21,036.489 | 114.382 | 2.981 | 4.968 | 122.332 | 121.688 | 37.667 | 44.233 | 203.589 | -0.372334 | -0.284287 | 0.088047 | -0.32831 | 41,664.754022 | 315.036424 | -1,859.01337 | -1,848.416748 | -10.596622 | 0.826081 | 0.28628 | 2.472336 | 2.622368 | 0.007112 | 0.001673 | 0.001442 | -155.729394 | 3,294.864659 | -9,091.845788 | 4,093.746958 | -0.28252 | -0.000256 | 0.282264 |
CHEMBL100091 | conf_01 | [H]c1c([H])c(C(=O)n2c(C([H])([H])[H])c(C([H])([H])C(=O)OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c(OC([H])([H])[H])c([H])c([H])c32)c([H])c([H])c1Cl | 457.165601 | 60 | 32 | 7 | 13 | 0 | 3 | 6 | 0 | false | false | -95.671414 | -81.776311 | -13.895103 | -95.162271 | -95.258057 | 0.094 | 3.833 | -1.932 | 4.293 | -11.66 | -4.004 | 6.022 | -2.309 | 1.777 | 5.638 | 0.005743 | 0.002801 | 0.002348 | 18,695.824 | 888.752 | 1,481.254 | 21,065.83 | 114.602 | 2.981 | 4.968 | 122.551 | 120.366 | 37.001 | 44.233 | 201.6 | -0.375595 | -0.285201 | 0.090393 | -0.330398 | 41,681.181616 | 315.107399 | -1,859.018458 | -1,848.416748 | -10.60171 | -0.191687 | 3.302232 | -1.512664 | 3.637256 | 0.005722 | 0.002736 | 0.002299 | -155.733007 | 3,517.67781 | -9,537.156002 | 4,316.250778 | -0.286755 | 0.00041 | 0.287164 |
CHEMBL100092 | conf_01 | [H]c1c([H])c(C(=O)n2c(C([H])([H])[H])c(C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c(OC([H])([H])[H])c([H])c([H])c32)c([H])c([H])c1Cl | 441.170686 | 59 | 31 | 6 | 12 | 0 | 3 | 5 | 0 | false | false | -91.618783 | -78.008704 | -13.61008 | -91.113849 | -91.207453 | 1.268 | -0.269 | -1.139 | 1.727 | 2.463 | 1.655 | -12.757 | 4.836 | 0.52 | 10.294 | 0.006028 | 0.002771 | 0.00212 | 18,021.738 | 888.752 | 1,481.254 | 20,391.745 | 110.996 | 2.981 | 4.968 | 118.945 | 115.814 | 37.065 | 44.127 | 197.006 | -0.373181 | -0.28398 | 0.089202 | -0.32858 | 40,185.509325 | 310.074761 | -1,783.899758 | -1,773.440069 | -10.45969 | 0.787361 | -0.265417 | -0.828849 | 1.173616 | 0.005956 | 0.002628 | 0.002028 | -149.680531 | 3,252.790339 | -8,904.982544 | 4,018.024874 | -0.284254 | -0.000738 | 0.283516 |
CHEMBL100092 | conf_02 | [H]c1c([H])c(C(=O)n2c(C([H])([H])[H])c(C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c(OC([H])([H])[H])c([H])c([H])c32)c([H])c([H])c1Cl | 441.170686 | 59 | 31 | 6 | 12 | 0 | 3 | 5 | 0 | false | false | -91.615076 | -78.008704 | -13.606373 | -91.111031 | -91.202483 | 0.61 | 0.152 | -1.916 | 2.017 | 1.423 | 1.85 | -11.06 | 5.949 | -0.289 | 9.636 | 0.005405 | 0.002747 | 0.002088 | 17,440.51 | 888.752 | 1,481.254 | 19,810.517 | 108.875 | 2.981 | 4.968 | 116.824 | 111.152 | 37.197 | 44.127 | 192.477 | -0.372943 | -0.284731 | 0.088212 | -0.328837 | 40,186.443868 | 310.077626 | -1,783.894019 | -1,773.440069 | -10.45395 | 0.524063 | 0.204789 | -1.355898 | 1.468006 | 0.005366 | 0.00259 | 0.001993 | -149.680132 | 3,224.115824 | -8,847.623091 | 3,989.344906 | -0.283554 | -0.000065 | 0.283489 |
CHEMBL100092 | conf_00 | [H]c1c([H])c(C(=O)n2c(C([H])([H])[H])c(C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c(OC([H])([H])[H])c([H])c([H])c32)c([H])c([H])c1Cl | 441.170686 | 59 | 31 | 6 | 12 | 0 | 3 | 5 | 0 | false | false | -91.621862 | -78.008704 | -13.613158 | -91.116956 | -91.209862 | 1.093 | -4.006 | 0.282 | 4.161 | 2.269 | 3.88 | -2.703 | 1.2 | 0.415 | 0.434 | 0.006131 | 0.003255 | 0.002769 | 17,931.16 | 888.752 | 1,481.254 | 20,301.166 | 110.911 | 2.981 | 4.968 | 118.86 | 114.787 | 36.623 | 44.127 | 195.537 | -0.372662 | -0.283338 | 0.089324 | -0.328 | 40,203.458711 | 310.149919 | -1,783.904599 | -1,773.440069 | -10.46453 | 0.636277 | -3.339541 | 0.485739 | 3.434141 | 0.006034 | 0.003185 | 0.002703 | -149.684223 | 3,378.707336 | -9,156.557432 | 4,143.688775 | -0.285336 | 0.001168 | 0.286505 |
CHEMBL100095 | conf_00 | [H]c1c([H])c([H])c(C([H])([H])OC(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H] | 454.246772 | 67 | 33 | 7 | 16 | 2 | 2 | 5 | 2 | false | false | -99.228317 | -84.053803 | -15.174514 | -98.641828 | -98.74459 | 0.89 | -4.534 | -0.305 | 4.63 | 4.511 | 5.778 | -16.683 | -7.193 | -19.838 | 12.172 | 0.005451 | 0.002928 | 0.002208 | 20,385.109 | 888.752 | 1,481.254 | 22,755.115 | 123.242 | 2.981 | 4.968 | 131.191 | 135 | 37.069 | 44.211 | 216.281 | -0.386386 | -0.26882 | 0.117566 | -0.327603 | 45,193.757189 | 326.399 | -1,495.380699 | -1,483.763571 | -11.617128 | 0.478014 | -4.122077 | -0.244296 | 4.156886 | 0.005437 | 0.00292 | 0.002205 | -144.926599 | 3,547.896694 | -9,092.227844 | 4,193.938445 | -0.313767 | 0.045093 | 0.35886 |
CHEMBL100095 | conf_01 | [H]c1c([H])c([H])c(C([H])([H])OC(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H] | 454.246772 | 67 | 33 | 7 | 16 | 2 | 2 | 5 | 2 | false | false | -99.222919 | -84.053803 | -15.169116 | -98.636654 | -98.73916 | -2.544 | 1.51 | -1.197 | 3.191 | 11.496 | -8.936 | 2.825 | 2.579 | -6.303 | -14.321 | 0.005788 | 0.002357 | 0.002132 | 20,132.816 | 888.752 | 1,481.254 | 22,502.822 | 122.932 | 2.981 | 4.968 | 130.881 | 134.27 | 37.26 | 44.211 | 215.742 | -0.385494 | -0.27351 | 0.111985 | -0.329502 | 45,174.252826 | 326.33571 | -1,495.374455 | -1,483.763571 | -11.610884 | -2.213763 | 0.969153 | -1.447286 | 2.81685 | 0.005791 | 0.002355 | 0.002131 | -144.932054 | 3,525.644979 | -9,047.638889 | 4,171.615258 | -0.311153 | 0.042976 | 0.354129 |
CHEMBL100095 | conf_02 | [H]c1c([H])c([H])c(C([H])([H])OC(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H] | 454.246772 | 67 | 33 | 7 | 16 | 2 | 2 | 5 | 2 | false | false | -99.228233 | -84.053803 | -15.17443 | -98.642336 | -98.744718 | -3.98 | 1.924 | 2.232 | 4.953 | 15.564 | 2.056 | -10.965 | -12.636 | 9.984 | -4.599 | 0.00856 | 0.001768 | 0.001606 | 20,230.669 | 888.752 | 1,481.254 | 22,600.676 | 122.95 | 2.981 | 4.968 | 130.899 | 133.831 | 37.439 | 44.211 | 215.481 | -0.391925 | -0.277752 | 0.114173 | -0.334839 | 45,185.049322 | 326.358394 | -1,495.380551 | -1,483.763571 | -11.61698 | -3.779255 | 1.773386 | 2.014216 | 4.635162 | 0.008518 | 0.001767 | 0.001604 | -144.92457 | 3,421.504457 | -8,839.873831 | 4,067.973433 | -0.318449 | 0.035198 | 0.353646 |
CHEMBL100097 | conf_02 | [H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H] | 661.430216 | 106 | 47 | 11 | 31 | 3 | 1 | 8 | 6 | false | false | -148.630609 | -125.732481 | -22.898129 | -147.667469 | -147.807986 | 7.876 | 0.183 | 0.381 | 7.888 | -34.727 | -17.137 | 10.698 | 13.872 | 4.123 | 24.029 | 0.002535 | 0.00134 | 0.00107 | 31,856.614 | 888.752 | 1,481.254 | 34,226.621 | 191.998 | 2.981 | 4.968 | 199.947 | 211.085 | 39.327 | 45.331 | 295.743 | -0.383881 | -0.248095 | 0.135786 | -0.315988 | 96,852.86572 | 466.384128 | -2,171.391488 | -2,153.75934 | -17.632148 | 7.201947 | 0.541298 | 0.504723 | 7.239875 | 0.002534 | 0.001295 | 0.00104 | -210.965458 | 6,623.654838 | -16,146.535151 | 7,562.572544 | -0.302793 | 0.052374 | 0.355167 |
CHEMBL100097 | conf_00 | [H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H] | 661.430216 | 106 | 47 | 11 | 31 | 3 | 1 | 8 | 6 | false | false | -148.612061 | -125.732481 | -22.87958 | -147.648762 | -147.793143 | 1.957 | -1.156 | -2.653 | 3.493 | 0.758 | 21.719 | 10.494 | 30.877 | 9.185 | -11.251 | 0.002236 | 0.000689 | 0.000582 | 32,536.289 | 888.752 | 1,481.254 | 34,906.296 | 192.944 | 2.981 | 4.968 | 200.893 | 217.827 | 40.718 | 45.331 | 303.875 | -0.376749 | -0.254289 | 0.12246 | -0.315519 | 96,833.923748 | 466.336955 | -2,171.358351 | -2,153.75934 | -17.599011 | 1.836692 | -0.79125 | -1.990762 | 2.821816 | 0.002224 | 0.000673 | 0.000571 | -210.960158 | 5,859.800366 | -14,620.495219 | 6,800.396381 | -0.296356 | 0.057416 | 0.353772 |
CHEMBL100097 | conf_01 | [H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H] | 661.430216 | 106 | 47 | 11 | 31 | 3 | 1 | 8 | 6 | false | false | -148.631543 | -125.732481 | -22.899063 | -147.668411 | -147.809339 | 0.145 | -2.262 | 0.094 | 2.27 | 16.811 | 19.912 | -11.017 | -3.09 | 6.076 | -5.793 | 0.002513 | 0.001372 | 0.001053 | 32,160.056 | 888.752 | 1,481.254 | 34,530.062 | 192.57 | 2.981 | 4.968 | 200.519 | 211.951 | 39.327 | 45.331 | 296.609 | -0.381044 | -0.256597 | 0.124448 | -0.318821 | 96,796.587386 | 466.241226 | -2,171.397627 | -2,153.75934 | -17.638287 | -0.033595 | -1.771876 | 0.159804 | 1.779385 | 0.002512 | 0.001329 | 0.001028 | -210.961694 | 6,605.385422 | -16,111.163994 | 7,545.459857 | -0.299797 | 0.053859 | 0.353656 |
CHEMBL100100 | conf_00 | [H]ON([H])C(=O)[C@@]([H])(C([H])([H])N(C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c([H])c2c(N(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c12)[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | 558.287591 | 81 | 39 | 10 | 14 | 2 | 4 | 6 | 2 | false | false | -118.837571 | -100.939659 | -17.897912 | -118.121729 | -118.231827 | 4.618 | -0.747 | -1.965 | 5.074 | 37.566 | -3.886 | -13.359 | 30.365 | 20.905 | -24.207 | 0.004843 | 0.001778 | 0.001608 | 23,336.925 | 888.752 | 1,481.254 | 25,706.931 | 146.239 | 2.981 | 4.968 | 154.188 | 148.898 | 37.998 | 44.826 | 231.722 | -0.360674 | -0.276243 | 0.084431 | -0.318458 | 66,850.453763 | 393.441359 | -2,121.734246 | -2,108.194574 | -13.539672 | 4.093727 | -0.332588 | -1.864264 | 4.51051 | 0.004792 | 0.001769 | 0.001602 | -186.586223 | 5,132.223822 | -13,111.831033 | 6,044.546549 | -0.281196 | -0.005056 | 0.27614 |
CHEMBL100100 | conf_01 | [H]ON([H])C(=O)[C@@]([H])(C([H])([H])N(C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c([H])c2c(N(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c12)[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | 558.287591 | 81 | 39 | 10 | 14 | 2 | 4 | 6 | 2 | false | false | -118.836928 | -100.939659 | -17.897269 | -118.121039 | -118.231685 | 6.227 | 6.908 | -1.154 | 9.371 | 29.165 | 7.516 | -12.534 | 29.024 | 10.996 | -16.631 | 0.005606 | 0.001563 | 0.001388 | 23,426.089 | 888.752 | 1,481.254 | 25,796.095 | 146.27 | 2.981 | 4.968 | 154.219 | 149.922 | 38.126 | 44.826 | 232.874 | -0.36214 | -0.277227 | 0.084913 | -0.319684 | 66,857.159893 | 393.444578 | -2,121.732222 | -2,108.194574 | -13.537648 | 5.665056 | 6.028818 | -1.053799 | 8.339664 | 0.005558 | 0.001563 | 0.001385 | -186.580078 | 5,079.020542 | -13,005.425375 | 5,991.338586 | -0.281397 | -0.004194 | 0.277202 |
CHEMBL100100 | conf_02 | [H]ON([H])C(=O)[C@@]([H])(C([H])([H])N(C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c([H])c2c(N(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c12)[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | 558.287591 | 81 | 39 | 10 | 14 | 2 | 4 | 6 | 2 | false | false | -118.837033 | -100.939659 | -17.897374 | -118.121375 | -118.231697 | 4.471 | 3.589 | -2.483 | 6.248 | 30.115 | 16.865 | 0.806 | 19.044 | 8.502 | -30.921 | 0.004603 | 0.001809 | 0.001688 | 23,253.569 | 888.752 | 1,481.254 | 25,623.575 | 145.98 | 2.981 | 4.968 | 153.929 | 149.382 | 37.983 | 44.826 | 232.191 | -0.360457 | -0.276437 | 0.08402 | -0.318447 | 66,868.529062 | 393.460458 | -2,121.729183 | -2,108.194574 | -13.53461 | 4.090238 | 2.749901 | -2.603252 | 5.57395 | 0.004603 | 0.001805 | 0.001685 | -186.577796 | 5,140.810837 | -13,129.289063 | 6,053.411306 | -0.27922 | -0.003814 | 0.275406 |
CHEMBL100103 | conf_02 | [H]c1c([H])c(C([H])([H])[H])c([H])c([H])c1-c1c(C([H])([H])C(=O)N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])c2c([H])c(C([H])([H])[H])c([H])c([H])c2n1[H] | 362.235814 | 57 | 27 | 3 | 11 | 0 | 3 | 1 | 1 | false | false | -76.667862 | -63.822851 | -12.845011 | -76.158273 | -76.24308 | 1.81 | 0.712 | -3.027 | 3.599 | 0.276 | 1.987 | 4.904 | 7.406 | 9.26 | -5.18 | 0.010278 | 0.004765 | 0.003982 | 15,684.69 | 888.752 | 1,481.254 | 18,054.696 | 99.301 | 2.981 | 4.968 | 107.25 | 99.586 | 35.369 | 43.537 | 178.492 | -0.352012 | -0.243016 | 0.108996 | -0.297514 | 33,262.793295 | 284.03395 | -1,116.272609 | -1,106.250683 | -10.021925 | 1.163584 | 0.218702 | -2.842904 | 3.079588 | 0.010076 | 0.004747 | 0.003968 | -112.372355 | 2,596.782054 | -6,675.473202 | 3,074.850206 | -0.267231 | 0.026553 | 0.293783 |
CHEMBL100103 | conf_00 | [H]c1c([H])c(C([H])([H])[H])c([H])c([H])c1-c1c(C([H])([H])C(=O)N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])c2c([H])c(C([H])([H])[H])c([H])c([H])c2n1[H] | 362.235814 | 57 | 27 | 3 | 11 | 0 | 3 | 1 | 1 | false | false | -76.663685 | -63.822851 | -12.840834 | -76.154239 | -76.2401 | 1.37 | -0.341 | -3.271 | 3.563 | 5.669 | 5.073 | 5.609 | 6.875 | 5.183 | -11.278 | 0.007635 | 0.005182 | 0.00335 | 15,820.666 | 888.752 | 1,481.254 | 18,190.672 | 99.408 | 2.981 | 4.968 | 107.357 | 101.418 | 35.753 | 43.537 | 180.709 | -0.352816 | -0.232565 | 0.120251 | -0.29269 | 33,260.692767 | 284.021075 | -1,116.264249 | -1,106.250683 | -10.013565 | 0.644399 | -0.690752 | -2.806283 | 2.961015 | 0.007444 | 0.005175 | 0.003312 | -112.368542 | 2,522.700927 | -6,527.258822 | 3,000.716395 | -0.272308 | 0.041764 | 0.314072 |
CHEMBL100103 | conf_01 | [H]c1c([H])c(C([H])([H])[H])c([H])c([H])c1-c1c(C([H])([H])C(=O)N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])c2c([H])c(C([H])([H])[H])c([H])c([H])c2n1[H] | 362.235814 | 57 | 27 | 3 | 11 | 0 | 3 | 1 | 1 | false | false | -76.669093 | -63.822851 | -12.846242 | -76.159528 | -76.24526 | 0.501 | -4.338 | -3.754 | 5.758 | 6.028 | 5.953 | 2.283 | 3.328 | -9.169 | -8.311 | 0.009763 | 0.004564 | 0.003658 | 15,793.768 | 888.752 | 1,481.254 | 18,163.774 | 99.394 | 2.981 | 4.968 | 107.343 | 101.353 | 35.548 | 43.537 | 180.438 | -0.351933 | -0.245374 | 0.106559 | -0.298654 | 33,238.773992 | 283.929054 | -1,116.271774 | -1,106.250683 | -10.02109 | -0.151395 | -4.4652 | -3.464672 | 5.653749 | 0.009556 | 0.00455 | 0.003641 | -112.370129 | 2,551.047691 | -6,583.709397 | 3,028.815569 | -0.267842 | 0.024876 | 0.292718 |
CHEMBL100104 | conf_00 | [H]c1c([H])c([H])c(-n2c(C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])[H])c([H])c3c(OC([H])([H])[H])c([H])c([H])c([H])c32)c([H])c1[H] | 322.168128 | 46 | 24 | 4 | 8 | 0 | 3 | 3 | 1 | false | false | -68.057947 | -57.26941 | -10.788536 | -67.661324 | -67.737457 | 0.074 | -4.735 | -1.754 | 5.051 | 8.679 | -23.264 | -6.882 | -12.712 | -4.261 | -1.798 | 0.011121 | 0.004608 | 0.003459 | 12,725.858 | 888.752 | 1,481.254 | 15,095.865 | 81.718 | 2.981 | 4.968 | 89.667 | 81.584 | 35.464 | 43.188 | 160.236 | -0.349256 | -0.242152 | 0.107105 | -0.295704 | 23,921.46748 | 242.389556 | -1,034.282103 | -1,026.015023 | -8.267081 | 0.298826 | -4.243585 | -1.410088 | 4.481703 | 0.011121 | 0.004581 | 0.003445 | -101.661352 | 1,972.330798 | -5,321.454925 | 2,416.538812 | -0.261755 | 0.037622 | 0.299377 |
CHEMBL100104 | conf_01 | [H]c1c([H])c([H])c(-n2c(C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])[H])c([H])c3c(OC([H])([H])[H])c([H])c([H])c([H])c32)c([H])c1[H] | 322.168128 | 46 | 24 | 4 | 8 | 0 | 3 | 3 | 1 | false | false | -68.062682 | -57.26941 | -10.793272 | -67.66592 | -67.741225 | -4.338 | -0.541 | -0.829 | 4.45 | -28.04 | -8.639 | 22.043 | -0.049 | 4.057 | 5.997 | 0.007833 | 0.007044 | 0.004065 | 12,651.789 | 888.752 | 1,481.254 | 15,021.795 | 81.5 | 2.981 | 4.968 | 89.449 | 80.073 | 35.231 | 43.188 | 158.492 | -0.355328 | -0.242844 | 0.112485 | -0.299086 | 23,926.50978 | 242.418722 | -1,034.286229 | -1,026.015023 | -8.271206 | -3.778652 | -0.641337 | -0.770003 | 3.909274 | 0.007836 | 0.007016 | 0.004057 | -101.662929 | 2,017.862967 | -5,412.281058 | 2,461.832014 | -0.268508 | 0.037423 | 0.30593 |
CHEMBL100104 | conf_02 | [H]c1c([H])c([H])c(-n2c(C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])[H])c([H])c3c(OC([H])([H])[H])c([H])c([H])c([H])c32)c([H])c1[H] | 322.168128 | 46 | 24 | 4 | 8 | 0 | 3 | 3 | 1 | false | false | -68.057785 | -57.26941 | -10.788374 | -67.661339 | -67.737564 | 0.079 | -3.774 | 2.857 | 4.734 | 7.225 | -18.524 | -1.978 | 9.021 | 6.911 | -5.247 | 0.00896 | 0.00463 | 0.003168 | 12,856.412 | 888.752 | 1,481.254 | 15,226.418 | 81.934 | 2.981 | 4.968 | 89.883 | 81.478 | 35.762 | 43.188 | 160.428 | -0.348548 | -0.239328 | 0.10922 | -0.293938 | 23,931.674892 | 242.454895 | -1,034.282209 | -1,026.015023 | -8.267186 | 0.283508 | -3.36507 | 2.426844 | 4.158563 | 0.008964 | 0.004598 | 0.003154 | -101.658079 | 1,938.624601 | -5,254.259266 | 2,383.044327 | -0.260979 | 0.0418 | 0.302779 |
CHEMBL100111 | conf_00 | [H]c1c([H])c([H])c(N(C(=O)[C@]([H])(OC([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])[C@@]2([H])C([H])([H])[H])c([H])c1[H] | 380.246378 | 60 | 28 | 4 | 10 | 3 | 3 | 3 | 0 | false | false | -81.714613 | -68.377424 | -13.33719 | -81.178264 | -81.264499 | 0.981 | -3.675 | 2.122 | 4.357 | -4.41 | 21.154 | -1.712 | -10.08 | 7.593 | 6.122 | 0.012764 | 0.002272 | 0.002108 | 15,931.256 | 888.752 | 1,481.254 | 18,301.262 | 101.47 | 2.981 | 4.968 | 109.419 | 101.293 | 36.522 | 43.682 | 181.497 | -0.35411 | -0.2437 | 0.110409 | -0.298905 | 35,452.40683 | 290.515466 | -1,192.566499 | -1,182.232348 | -10.334151 | 0.604864 | -3.470869 | 1.780357 | 3.947463 | 0.012734 | 0.002272 | 0.00211 | -118.830055 | 2,615.306372 | -6,816.053616 | 3,127.066708 | -0.298093 | 0.040601 | 0.338694 |
CHEMBL100111 | conf_01 | [H]c1c([H])c([H])c(N(C(=O)[C@]([H])(OC([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])[C@@]2([H])C([H])([H])[H])c([H])c1[H] | 380.246378 | 60 | 28 | 4 | 10 | 3 | 3 | 3 | 0 | false | false | -81.709148 | -68.377424 | -13.331725 | -81.172222 | -81.258515 | -0.038 | -3.04 | -3.004 | 4.273 | 4.142 | 15.62 | -1.082 | 10.065 | -7.152 | -3.059 | 0.01084 | 0.003128 | 0.002724 | 15,826.465 | 888.752 | 1,481.254 | 18,196.471 | 101.194 | 2.981 | 4.968 | 109.143 | 101.826 | 36.112 | 43.682 | 181.619 | -0.340359 | -0.239676 | 0.100683 | -0.290018 | 35,441.73769 | 290.470496 | -1,192.554146 | -1,182.232348 | -10.321797 | -0.423649 | -2.575076 | -2.95023 | 3.938826 | 0.010805 | 0.003129 | 0.002724 | -118.837527 | 2,715.008458 | -7,015.763828 | 3,227.097904 | -0.274269 | 0.045128 | 0.319397 |
CHEMBL100111 | conf_02 | [H]c1c([H])c([H])c(N(C(=O)[C@]([H])(OC([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])[C@@]2([H])C([H])([H])[H])c([H])c1[H] | 380.246378 | 60 | 28 | 4 | 10 | 3 | 3 | 3 | 0 | false | false | -81.710979 | -68.377424 | -13.333556 | -81.174618 | -81.260736 | -3.342 | -3.952 | 0.114 | 5.178 | 9.232 | -4.083 | -8.258 | -6.297 | 1.172 | -0.975 | 0.011434 | 0.00322 | 0.002775 | 15,883.103 | 888.752 | 1,481.254 | 18,253.109 | 101.347 | 2.981 | 4.968 | 109.296 | 101.558 | 36.012 | 43.682 | 181.251 | -0.342989 | -0.237391 | 0.105599 | -0.29019 | 35,471.129125 | 290.595223 | -1,192.55992 | -1,182.232348 | -10.327571 | -3.450728 | -3.09952 | -0.026653 | 4.638454 | 0.01139 | 0.003219 | 0.002777 | -118.832671 | 2,730.800401 | -7,047.833869 | 3,243.365904 | -0.286383 | 0.046996 | 0.333379 |
CHEMBL100113 | conf_00 | [H]Oc1nc(N([H])[H])nc2c1N(/C(=N/c1c([H])c([H])c([H])c([H])c1[H])S[H])C([H])([H])C([H])([H])N2[H] | 302.09498 | 35 | 21 | 8 | 3 | 0 | 3 | 7 | 4 | false | false | -59.88888 | -51.37062 | -8.51826 | -59.609249 | -59.675924 | -2.552 | -1.228 | -1.332 | 3.13 | 0.853 | 5.317 | 6.997 | 2.503 | -4.187 | -7.85 | 0.015882 | 0.006555 | 0.005207 | 10,398.653 | 888.752 | 1,481.254 | 12,768.659 | 69.367 | 2.981 | 4.968 | 77.316 | 62.979 | 34.354 | 42.997 | 140.329 | -0.352419 | -0.228928 | 0.123491 | -0.290674 | 17,652.892716 | 209.248634 | -1,304.69525 | -1,298.4933 | -6.20195 | -1.782218 | -1.710168 | -0.271324 | 2.484873 | 0.01588 | 0.006553 | 0.005205 | -105.758162 | 1,809.565729 | -5,378.992537 | 2,370.514624 | -0.266998 | 0.061838 | 0.328837 |
CHEMBL100113 | conf_01 | [H]Oc1nc(N([H])[H])nc2c1N(/C(=N/c1c([H])c([H])c([H])c([H])c1[H])S[H])C([H])([H])C([H])([H])N2[H] | 302.09498 | 35 | 21 | 8 | 3 | 0 | 3 | 7 | 4 | false | false | -59.88549 | -51.37062 | -8.51487 | -59.606126 | -59.672952 | -5.52 | -2.232 | 0.137 | 5.957 | 5.162 | -3.072 | 3.504 | 1.897 | -4.971 | -8.666 | 0.024272 | 0.005128 | 0.004654 | 10,435.654 | 888.752 | 1,481.254 | 12,805.661 | 69.494 | 2.981 | 4.968 | 77.443 | 63.362 | 34.288 | 42.997 | 140.646 | -0.350126 | -0.232478 | 0.117647 | -0.291302 | 17,661.025496 | 209.275415 | -1,304.695413 | -1,298.4933 | -6.202113 | -4.675462 | -1.27564 | 0.610428 | 4.884652 | 0.023482 | 0.005113 | 0.004622 | -105.759329 | 1,795.296947 | -5,350.302046 | 2,356.093263 | -0.264269 | 0.059189 | 0.323459 |
CHEMBL100113 | conf_02 | [H]Oc1nc(N([H])[H])nc2c1N(/C(=N/c1c([H])c([H])c([H])c([H])c1[H])S[H])C([H])([H])C([H])([H])N2[H] | 302.09498 | 35 | 21 | 8 | 3 | 0 | 3 | 7 | 4 | false | false | -59.890115 | -51.37062 | -8.519495 | -59.610516 | -59.67707 | -2.669 | -1.416 | 1.294 | 3.286 | 2.429 | -0.832 | 4.833 | -2.353 | -5.039 | -7.262 | 0.023966 | 0.005313 | 0.004639 | 10,365.158 | 888.752 | 1,481.254 | 12,735.164 | 69.252 | 2.981 | 4.968 | 77.201 | 62.81 | 34.268 | 42.997 | 140.075 | -0.351472 | -0.232734 | 0.118738 | -0.292103 | 17,658.11596 | 209.262331 | -1,304.698711 | -1,298.4933 | -6.205411 | -2.456776 | -0.434086 | 1.437827 | 2.879501 | 0.023023 | 0.005273 | 0.004586 | -105.764228 | 1,801.544477 | -5,362.854071 | 2,362.399537 | -0.264681 | 0.055553 | 0.320234 |
CHEMBL100114 | conf_00 | [H]O[C@@]1([H])OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])Oc1c([H])c([H])c(OC([H])([H])[H])c2c([H])c([H])c([H])c([H])c12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | 444.189651 | 60 | 32 | 9 | 13 | 3 | 3 | 7 | 3 | false | false | -97.901892 | -83.848231 | -14.053661 | -97.392381 | -97.487205 | -1.553 | -6.974 | -8.649 | 11.219 | 22.317 | -12.319 | 12.376 | -9.677 | -22.214 | -34.693 | 0.009108 | 0.001871 | 0.001766 | 18,397.773 | 888.752 | 1,481.254 | 20,767.779 | 114.781 | 2.981 | 4.968 | 122.73 | 118.203 | 37.226 | 44.145 | 199.574 | -0.37783 | -0.266931 | 0.110899 | -0.32238 | 37,880.148823 | 296.300263 | -1,527.848383 | -1,517.307675 | -10.540708 | -0.690667 | -7.003284 | -7.948784 | 10.616316 | 0.008735 | 0.001868 | 0.001749 | -144.533093 | 3,285.086759 | -8,616.065227 | 3,947.715324 | -0.288673 | 0.011792 | 0.300465 |
CHEMBL100114 | conf_01 | [H]O[C@@]1([H])OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])Oc1c([H])c([H])c(OC([H])([H])[H])c2c([H])c([H])c([H])c([H])c12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | 444.189651 | 60 | 32 | 9 | 13 | 3 | 3 | 7 | 3 | false | false | -97.912597 | -83.848231 | -14.064366 | -97.402546 | -97.496064 | 2.714 | -3.462 | 2.722 | 5.173 | 6.996 | 1.803 | -6.678 | 14.02 | 19.283 | -0.319 | 0.008661 | 0.002229 | 0.002025 | 18,101.989 | 888.752 | 1,481.254 | 20,471.995 | 114.028 | 2.981 | 4.968 | 121.977 | 115.713 | 36.967 | 44.145 | 196.825 | -0.369817 | -0.260615 | 0.109202 | -0.315216 | 37,868.273721 | 296.245748 | -1,527.859307 | -1,517.307675 | -10.551632 | 2.755513 | -3.537582 | 2.595929 | 5.18133 | 0.008306 | 0.002223 | 0.002 | -144.543146 | 3,363.160172 | -8,771.766137 | 4,025.344119 | -0.281682 | 0.017737 | 0.299419 |
CHEMBL100114 | conf_02 | [H]O[C@@]1([H])OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])Oc1c([H])c([H])c(OC([H])([H])[H])c2c([H])c([H])c([H])c([H])c12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | 444.189651 | 60 | 32 | 9 | 13 | 3 | 3 | 7 | 3 | false | false | -97.918172 | -83.848231 | -14.069942 | -97.408429 | -97.502234 | -2.173 | -1.258 | -2.219 | 3.351 | 8.07 | -14.476 | -13.457 | -9.103 | -25.061 | 5.387 | 0.005503 | 0.003501 | 0.002861 | 18,243.613 | 888.752 | 1,481.254 | 20,613.619 | 114.562 | 2.981 | 4.968 | 122.511 | 116.659 | 36.625 | 44.145 | 197.429 | -0.361415 | -0.253158 | 0.108257 | -0.307286 | 37,884.982126 | 296.327312 | -1,527.863795 | -1,517.307675 | -10.55612 | -1.921078 | -1.562844 | -2.133899 | 3.269028 | 0.005387 | 0.003486 | 0.002841 | -144.539359 | 3,485.919396 | -9,017.613765 | 4,148.425965 | -0.272761 | 0.025124 | 0.297885 |
CHEMBL100119 | conf_00 | [H]c1nc([H])c(N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)c2c(C([H])([H])C([H])([H])[H])nc(C([H])([H])C([H])([H])C([H])([H])[H])n2C([H])([H])c2c([H])c([H])c(-c3c([H])c([H])c([H])c([H])c3S(=O)(=O)N([H])C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c2F)c([H])c1[H] | 733.330933 | 100 | 52 | 13 | 23 | 0 | 4 | 9 | 1 | false | false | -155.121633 | -132.22629 | -22.895342 | -154.261764 | -154.399168 | -4.638 | -0.925 | 0.318 | 4.741 | -3.107 | 5.942 | -1.959 | 9.458 | 0.434 | 5.066 | 0.00264 | 0.001304 | 0.001037 | 31,720.456 | 888.752 | 1,481.254 | 34,090.462 | 193.964 | 2.981 | 4.968 | 201.912 | 204.208 | 39.345 | 45.639 | 289.192 | -0.373038 | -0.273968 | 0.09907 | -0.323503 | 110,983.70907 | 512.438571 | -2,735.685141 | -2,718.304092 | -17.381048 | -4.678049 | -0.753271 | 0.649059 | 4.782555 | 0.002633 | 0.001303 | 0.001035 | -243.7038 | 7,938.339216 | -19,546.632769 | 9,116.420601 | -0.295895 | 0.003231 | 0.299126 |
CHEMBL100119 | conf_01 | [H]c1nc([H])c(N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)c2c(C([H])([H])C([H])([H])[H])nc(C([H])([H])C([H])([H])C([H])([H])[H])n2C([H])([H])c2c([H])c([H])c(-c3c([H])c([H])c([H])c([H])c3S(=O)(=O)N([H])C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c2F)c([H])c1[H] | 733.330933 | 100 | 52 | 13 | 23 | 0 | 4 | 9 | 1 | false | false | -155.115396 | -132.22629 | -22.889105 | -154.255567 | -154.394057 | -2.211 | -3.408 | -3.258 | 5.209 | -5.485 | 9.775 | 12.461 | 14.832 | 0.043 | -6.976 | 0.002038 | 0.001694 | 0.001479 | 31,958.871 | 888.752 | 1,481.254 | 34,328.878 | 194.305 | 2.981 | 4.968 | 202.254 | 206.848 | 38.989 | 45.639 | 291.476 | -0.375494 | -0.270582 | 0.104911 | -0.323038 | 111,006.122908 | 512.509316 | -2,735.684759 | -2,718.304092 | -17.380666 | -2.341678 | -3.444527 | -2.076586 | 4.654077 | 0.002025 | 0.00168 | 0.001476 | -243.703034 | 8,228.819578 | -20,128.073276 | 9,407.386878 | -0.303543 | 0.011535 | 0.315079 |
CHEMBL100119 | conf_02 | [H]c1nc([H])c(N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)c2c(C([H])([H])C([H])([H])[H])nc(C([H])([H])C([H])([H])C([H])([H])[H])n2C([H])([H])c2c([H])c([H])c(-c3c([H])c([H])c([H])c([H])c3S(=O)(=O)N([H])C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c2F)c([H])c1[H] | 733.330933 | 100 | 52 | 13 | 23 | 0 | 4 | 9 | 1 | false | false | -155.121906 | -132.22629 | -22.895616 | -154.261539 | -154.39676 | -5.271 | 1.53 | -2.354 | 5.971 | 14.134 | 3.509 | -5.912 | 8.401 | -8.201 | -8.222 | 0.002501 | 0.001654 | 0.001505 | 31,342.33 | 888.752 | 1,481.254 | 33,712.336 | 193.645 | 2.981 | 4.968 | 201.594 | 200.166 | 38.792 | 45.639 | 284.597 | -0.367287 | -0.274032 | 0.093256 | -0.32066 | 111,018.723794 | 512.526217 | -2,735.683968 | -2,718.304092 | -17.379875 | -4.09443 | 0.699303 | -1.926971 | 4.57893 | 0.002438 | 0.001625 | 0.001499 | -243.720062 | 8,431.019459 | -20,532.187368 | 9,609.327433 | -0.295647 | 0.007189 | 0.302837 |
CHEMBL100120 | conf_00 | [H]c1c([H])c([C@]([H])(C(=O)N([H])[H])c2c3c([H])c([H])c([H])c([H])c3nc3c([H])c([H])c([H])c([H])c23)c([H])c2c1OC([H])([H])O2 | 356.116092 | 43 | 27 | 5 | 3 | 1 | 5 | 4 | 1 | false | false | -73.326935 | -62.262714 | -11.064222 | -72.982241 | -73.054479 | -1.281 | 2.422 | -1.601 | 3.172 | -0.532 | -9.272 | 9.56 | -5.033 | -8.5 | -9.028 | 0.010653 | 0.004419 | 0.003997 | 11,918.9 | 888.752 | 1,481.254 | 14,288.906 | 81.214 | 2.981 | 4.968 | 89.163 | 73.145 | 35.405 | 43.486 | 152.036 | -0.364762 | -0.297443 | 0.067319 | -0.331103 | 26,004.328711 | 255.651852 | -1,181.918555 | -1,173.572945 | -8.345611 | -0.563972 | 2.051222 | -1.196653 | 2.44081 | 0.010657 | 0.004411 | 0.00399 | -113.943926 | 2,371.136247 | -6,318.781491 | 2,879.706547 | -0.280191 | -0.026805 | 0.253386 |
CHEMBL100120 | conf_01 | [H]c1c([H])c([C@]([H])(C(=O)N([H])[H])c2c3c([H])c([H])c([H])c([H])c3nc3c([H])c([H])c([H])c([H])c23)c([H])c2c1OC([H])([H])O2 | 356.116092 | 43 | 27 | 5 | 3 | 1 | 5 | 4 | 1 | false | false | -73.322305 | -62.262714 | -11.059592 | -72.977851 | -73.04952 | 3.502 | -0.274 | 4.092 | 5.394 | -0.673 | -1.452 | 5.23 | 0.546 | -11.815 | -4.557 | 0.011697 | 0.004747 | 0.003662 | 11,851.99 | 888.752 | 1,481.254 | 14,221.996 | 81.221 | 2.981 | 4.968 | 89.17 | 72.026 | 35.328 | 43.486 | 150.84 | -0.356422 | -0.288899 | 0.067524 | -0.32266 | 26,029.0229 | 255.7676 | -1,181.905538 | -1,173.572945 | -8.332593 | 4.191248 | -0.204888 | 3.386973 | 5.392599 | 0.011688 | 0.004745 | 0.003664 | -113.942254 | 2,381.224167 | -6,339.212975 | 2,890.061942 | -0.276215 | -0.017752 | 0.258463 |
CHEMBL100120 | conf_02 | [H]c1c([H])c([C@]([H])(C(=O)N([H])[H])c2c3c([H])c([H])c([H])c([H])c3nc3c([H])c([H])c([H])c([H])c23)c([H])c2c1OC([H])([H])O2 | 356.116092 | 43 | 27 | 5 | 3 | 1 | 5 | 4 | 1 | false | false | -73.324393 | -62.262714 | -11.061679 | -72.979712 | -73.052273 | 3.096 | -3.884 | 0.798 | 5.031 | -9.042 | 1.712 | 20.605 | -1.728 | 2.741 | -11.563 | 0.009498 | 0.004815 | 0.004394 | 12,035.437 | 888.752 | 1,481.254 | 14,405.443 | 81.347 | 2.981 | 4.968 | 89.296 | 73.892 | 35.34 | 43.486 | 152.718 | -0.356702 | -0.288941 | 0.067761 | -0.322822 | 26,026.665194 | 255.757135 | -1,181.914455 | -1,173.572945 | -8.341511 | 3.353972 | -3.301957 | 0.628739 | 4.748406 | 0.009491 | 0.004815 | 0.004392 | -113.940066 | 2,381.262156 | -6,339.288797 | 2,890.088084 | -0.276404 | -0.017907 | 0.258498 |
CHEMBL100121 | conf_00 | [H]c1c([H])c([H])c(-c2nc3nc(C([H])([H])[H])c([H])c([H])c3c(N3C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C3([H])[H])c2[H])c([H])c1[H] | 404.221226 | 58 | 30 | 6 | 8 | 0 | 4 | 6 | 0 | false | false | -85.542423 | -72.015141 | -13.527283 | -85.040349 | -85.126974 | 5.894 | 1.527 | 1.151 | 6.197 | -11.436 | 2.608 | 12.031 | 12.063 | 1.009 | -0.595 | 0.0064 | 0.002708 | 0.002046 | 15,938.272 | 888.752 | 1,481.254 | 18,308.278 | 102.007 | 2.981 | 4.968 | 109.956 | 101.391 | 37.064 | 43.864 | 182.319 | -0.342757 | -0.270438 | 0.072319 | -0.306597 | 36,959.421733 | 297.846695 | -1,299.555009 | -1,289.267211 | -10.287798 | 5.610187 | 1.482033 | 1.029937 | 5.893334 | 0.006397 | 0.002685 | 0.002033 | -127.637464 | 2,810.09028 | -7,349.974125 | 3,368.013371 | -0.290092 | 0.00144 | 0.291532 |
CHEMBL100121 | conf_01 | [H]c1c([H])c([H])c(-c2nc3nc(C([H])([H])[H])c([H])c([H])c3c(N3C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C3([H])[H])c2[H])c([H])c1[H] | 404.221226 | 58 | 30 | 6 | 8 | 0 | 4 | 6 | 0 | false | false | -85.54143 | -72.015141 | -13.526289 | -85.039059 | -85.126123 | 6.072 | 0.274 | 0.989 | 6.159 | -8.149 | 5.303 | 8.029 | -7.261 | 3.772 | 0.12 | 0.006665 | 0.002186 | 0.001714 | 15,950.763 | 888.752 | 1,481.254 | 18,320.769 | 102.078 | 2.981 | 4.968 | 110.027 | 101.965 | 37.412 | 43.864 | 183.241 | -0.342649 | -0.270737 | 0.071911 | -0.306693 | 36,910.68616 | 297.640501 | -1,299.547267 | -1,289.267211 | -10.280056 | 5.791928 | 0.23541 | 0.877909 | 5.862813 | 0.006661 | 0.002169 | 0.001704 | -127.641266 | 2,729.686697 | -7,189.026132 | 3,287.479002 | -0.282909 | 0.000911 | 0.28382 |
CHEMBL100121 | conf_02 | [H]c1c([H])c([H])c(-c2nc3nc(C([H])([H])[H])c([H])c([H])c3c(N3C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C3([H])[H])c2[H])c([H])c1[H] | 404.221226 | 58 | 30 | 6 | 8 | 0 | 4 | 6 | 0 | false | false | -85.541881 | -72.015141 | -13.52674 | -85.039622 | -85.126838 | 5.124 | 0.874 | 0.264 | 5.205 | -11.228 | 17.333 | 4.123 | -7.746 | 4.216 | 7.104 | 0.00657 | 0.002119 | 0.001741 | 15,979.932 | 888.752 | 1,481.254 | 18,349.938 | 102.124 | 2.981 | 4.968 | 110.073 | 102.257 | 37.442 | 43.864 | 183.562 | -0.343813 | -0.271955 | 0.071858 | -0.307884 | 36,916.262165 | 297.665195 | -1,299.548674 | -1,289.267211 | -10.281463 | 5.010806 | 0.577795 | 0.468434 | 5.065713 | 0.006573 | 0.002106 | 0.001732 | -127.640215 | 2,725.093676 | -7,179.715571 | 3,282.75897 | -0.283594 | -0.000341 | 0.283253 |
CHEMBL100124 | conf_00 | [H]Oc1c([H])c([H])c(OC([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])C([H])([H])C2([H])C([H])([H])C([H])([H])N(S(=O)(=O)c3c([H])c([H])c(N([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])c4sc([H])c([H])c4[H])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H] | 602.223277 | 79 | 41 | 12 | 16 | 1 | 4 | 8 | 5 | false | false | -124.100595 | -106.279792 | -17.820803 | -123.425472 | -123.541001 | -5.686 | 3.401 | 2.196 | 6.98 | 28.707 | -37.628 | -18.011 | -51.579 | -20.262 | -10.696 | 0.002917 | 0.000796 | 0.000675 | 24,266.862 | 888.752 | 1,481.254 | 26,636.869 | 151.914 | 2.981 | 4.968 | 159.863 | 157.936 | 40.163 | 45.052 | 243.152 | -0.36176 | -0.256587 | 0.105173 | -0.309174 | 73,330.168255 | 418.617669 | -2,592.536578 | -2,579.133211 | -13.403367 | -5.092359 | 2.80275 | 1.769612 | 6.076105 | 0.002907 | 0.000793 | 0.000673 | -210.546291 | 4,867.929343 | -13,232.350037 | 5,982.497146 | -0.273572 | 0.033238 | 0.30681 |
CHEMBL100124 | conf_01 | [H]Oc1c([H])c([H])c(OC([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])C([H])([H])C2([H])C([H])([H])C([H])([H])N(S(=O)(=O)c3c([H])c([H])c(N([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])c4sc([H])c([H])c4[H])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H] | 602.223277 | 79 | 41 | 12 | 16 | 1 | 4 | 8 | 5 | false | false | -124.11404 | -106.279792 | -17.834248 | -123.438448 | -123.550549 | 2.115 | 8.984 | 1.883 | 9.42 | 28.91 | -24.791 | -35.81 | -10.307 | 15.463 | 6.9 | 0.003578 | 0.001288 | 0.001125 | 23,789.749 | 888.752 | 1,481.254 | 26,159.755 | 151.488 | 2.981 | 4.968 | 159.437 | 151.91 | 38.974 | 45.052 | 235.936 | -0.358249 | -0.250188 | 0.108061 | -0.304218 | 73,288.068433 | 418.512146 | -2,592.548557 | -2,579.133211 | -13.415347 | 1.724337 | 8.496478 | 2.158238 | 8.934286 | 0.003511 | 0.001283 | 0.001118 | -210.572196 | 5,403.47693 | -14,304.006042 | 6,518.635864 | -0.283369 | 0.034324 | 0.317693 |
CHEMBL100124 | conf_02 | [H]Oc1c([H])c([H])c(OC([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])C([H])([H])C2([H])C([H])([H])C([H])([H])N(S(=O)(=O)c3c([H])c([H])c(N([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])c4sc([H])c([H])c4[H])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H] | 602.223277 | 79 | 41 | 12 | 16 | 1 | 4 | 8 | 5 | false | false | -124.095819 | -106.279792 | -17.816028 | -123.420773 | -123.537586 | -3.579 | 5.137 | -2.936 | 6.914 | 37.069 | 6.44 | -32.697 | 22.872 | -10.25 | -4.372 | 0.003051 | 0.000667 | 0.000575 | 24,427.212 | 888.752 | 1,481.254 | 26,797.218 | 152.196 | 2.981 | 4.968 | 160.145 | 160.35 | 40.451 | 45.052 | 245.854 | -0.349561 | -0.249313 | 0.100248 | -0.299437 | 73,374.274686 | 418.740845 | -2,592.534725 | -2,579.133211 | -13.401515 | -2.746166 | 4.982165 | -2.4022 | 6.17527 | 0.003048 | 0.000666 | 0.000574 | -210.541715 | 4,758.890402 | -13,015.668449 | 5,874.850045 | -0.282393 | 0.036608 | 0.319001 |
CHEMBL100125 | conf_00 | [H]c1c([H])c([H])c(C([H])([H])C2([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N([H])C(=O)c3c([H])c([H])c([H])c([H])c3Br)C([H])([H])C2([H])[H])c([H])c1[H] | 400.115026 | 50 | 25 | 4 | 6 | 0 | 3 | 2 | 1 | false | false | -71.735031 | -60.523888 | -11.211144 | -71.298327 | -71.37583 | 3.83 | -0.193 | -4.73 | 6.09 | 16.599 | 9.874 | -2.745 | -17.759 | 2.085 | -13.854 | 0.011814 | 0.002937 | 0.002626 | 13,046.63 | 888.752 | 1,481.254 | 15,416.636 | 85.205 | 2.981 | 4.968 | 93.154 | 83.153 | 36.126 | 43.84 | 163.119 | -0.341651 | -0.266427 | 0.075224 | -0.304039 | 29,801.597386 | 269.350966 | -3,572.919039 | -3,564.201093 | -8.717946 | 2.492604 | 0.332568 | -3.484949 | 4.297505 | 0.01122 | 0.002831 | 0.002517 | -168.50031 | 2,650.139535 | -10,209.251031 | 4,154.738884 | -0.280375 | 0.027195 | 0.30757 |
CHEMBL100125 | conf_01 | [H]c1c([H])c([H])c(C([H])([H])C2([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N([H])C(=O)c3c([H])c([H])c([H])c([H])c3Br)C([H])([H])C2([H])[H])c([H])c1[H] | 400.115026 | 50 | 25 | 4 | 6 | 0 | 3 | 2 | 1 | false | false | -71.734116 | -60.523888 | -11.210228 | -71.297494 | -71.375652 | 0.44 | 2.455 | -1.939 | 3.16 | 7.923 | 26.296 | 0.133 | -7.13 | -3.42 | -8.056 | 0.015734 | 0.00173 | 0.001654 | 13,171.882 | 888.752 | 1,481.254 | 15,541.889 | 85.371 | 2.981 | 4.968 | 93.32 | 83.831 | 36.826 | 43.84 | 164.498 | -0.34693 | -0.265779 | 0.08115 | -0.306354 | 29,777.183682 | 269.238824 | -3,572.918132 | -3,564.201093 | -8.717039 | 0.459921 | 1.255556 | -2.534648 | 2.865726 | 0.015362 | 0.001594 | 0.001526 | -168.495757 | 2,458.178342 | -9,824.629981 | 3,962.071621 | -0.284287 | 0.028861 | 0.313148 |
CHEMBL100125 | conf_02 | [H]c1c([H])c([H])c(C([H])([H])C2([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N([H])C(=O)c3c([H])c([H])c([H])c([H])c3Br)C([H])([H])C2([H])[H])c([H])c1[H] | 400.115026 | 50 | 25 | 4 | 6 | 0 | 3 | 2 | 1 | false | false | -71.726154 | -60.523888 | -11.202267 | -71.289179 | -71.36734 | -1.972 | 2.496 | -6.412 | 7.159 | -6.761 | 20.897 | 10.948 | -26.611 | 11.349 | -4.187 | 0.012032 | 0.002216 | 0.0021 | 13,181.741 | 888.752 | 1,481.254 | 15,551.748 | 85.204 | 2.981 | 4.968 | 93.153 | 84.053 | 36.609 | 43.84 | 164.503 | -0.351785 | -0.259679 | 0.092107 | -0.305732 | 29,808.475518 | 269.389014 | -3,572.908406 | -3,564.201093 | -8.707313 | -1.311107 | 1.222608 | -4.463041 | 4.809626 | 0.011405 | 0.002007 | 0.001894 | -168.495464 | 2,546.425665 | -10,001.699676 | 4,050.906107 | -0.289049 | 0.03722 | 0.326269 |
CHEMBL100128 | conf_00 | [H]Oc1c([H])c([H])c2c(c1[H])C([H])([H])[C@@]([H])(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H] | 261.209264 | 46 | 19 | 2 | 9 | 2 | 2 | 2 | 1 | false | false | -57.185368 | -47.483504 | -9.701864 | -56.758971 | -56.825682 | 1.838 | -0.023 | 1.848 | 2.607 | -8.907 | -0.044 | 7.538 | -6.197 | -4.363 | 1.369 | 0.016124 | 0.010156 | 0.009017 | 10,603.707 | 888.752 | 1,481.254 | 12,973.714 | 71.666 | 2.981 | 4.968 | 79.615 | 64.485 | 33.358 | 42.563 | 140.405 | -0.326718 | -0.210871 | 0.115848 | -0.268794 | 18,115.780468 | 204.833306 | -793.252369 | -785.634092 | -7.618277 | 1.652207 | -0.278436 | 1.519914 | 2.262179 | 0.016108 | 0.009788 | 0.008734 | -80.589637 | 1,594.903327 | -4,242.778272 | 1,935.260444 | -0.267885 | 0.070287 | 0.338172 |
CHEMBL100128 | conf_01 | [H]Oc1c([H])c([H])c2c(c1[H])C([H])([H])[C@@]([H])(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H] | 261.209264 | 46 | 19 | 2 | 9 | 2 | 2 | 2 | 1 | false | false | -57.193577 | -47.483504 | -9.710073 | -56.767562 | -56.836388 | 1.855 | -0.516 | 1.245 | 2.292 | -14.157 | 1.297 | 2.744 | -0.317 | 2.783 | 11.413 | 0.01904 | 0.006499 | 0.005773 | 10,998.255 | 888.752 | 1,481.254 | 13,368.261 | 72.26 | 2.981 | 4.968 | 80.209 | 68.215 | 34.08 | 42.563 | 144.857 | -0.33455 | -0.214195 | 0.120354 | -0.274372 | 18,093.826819 | 204.703165 | -793.25496 | -785.634092 | -7.620868 | 1.456179 | -0.314576 | 1.145323 | 1.879144 | 0.019034 | 0.006217 | 0.005552 | -80.585568 | 1,498.5994 | -4,049.915023 | 1,838.687307 | -0.273539 | 0.066291 | 0.339831 |
CHEMBL100128 | conf_02 | [H]Oc1c([H])c([H])c2c(c1[H])C([H])([H])[C@@]([H])(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H] | 261.209264 | 46 | 19 | 2 | 9 | 2 | 2 | 2 | 1 | false | false | -57.188466 | -47.483504 | -9.704962 | -56.762709 | -56.8312 | 1.932 | 0.132 | 0.999 | 2.178 | -13.432 | 4.967 | 5.434 | 0.49 | 4.225 | 7.999 | 0.020578 | 0.006953 | 0.005943 | 11,014.274 | 888.752 | 1,481.254 | 13,384.28 | 72.713 | 2.981 | 4.968 | 80.662 | 67.683 | 33.906 | 42.563 | 144.152 | -0.321914 | -0.214979 | 0.106935 | -0.268446 | 18,099.588169 | 204.745 | -793.256482 | -785.634092 | -7.62239 | 1.559095 | 0.234784 | 1.030383 | 1.883504 | 0.020586 | 0.006639 | 0.005713 | -80.589397 | 1,517.992298 | -4,088.720728 | 1,858.105866 | -0.265908 | 0.063459 | 0.329367 |
CHEMBL100134 | conf_00 | [H]ON([H])C(=O)c1c([H])c(Br)c([H])c(C([H])([H])[H])c1N(C([H])([H])C#CC([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H] | 537.093304 | 61 | 33 | 10 | 14 | 0 | 2 | 6 | 2 | false | false | -99.874442 | -86.113637 | -13.760805 | -99.367405 | -99.470812 | 0.552 | -1.311 | -3.07 | 3.385 | 37.857 | 19.078 | -24.555 | 11.452 | 4.211 | -13.303 | 0.004641 | 0.00229 | 0.002079 | 21,100.268 | 888.752 | 1,481.254 | 23,470.274 | 126.579 | 2.981 | 4.968 | 134.528 | 135.391 | 37.533 | 44.716 | 217.64 | -0.352984 | -0.283931 | 0.069052 | -0.318457 | 48,410.555888 | 341.203198 | -4,403.959725 | -4,393.705833 | -10.253892 | 1.174913 | -3.137252 | -1.855964 | 3.829801 | 0.004325 | 0.002282 | 0.002023 | -224.535713 | 4,478.223074 | -14,998.522087 | 6,340.936048 | -0.296143 | 0.003164 | 0.299307 |
CHEMBL100134 | conf_01 | [H]ON([H])C(=O)c1c([H])c(Br)c([H])c(C([H])([H])[H])c1N(C([H])([H])C#CC([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H] | 537.093304 | 61 | 33 | 10 | 14 | 0 | 2 | 6 | 2 | false | false | -99.87576 | -86.113637 | -13.762122 | -99.36832 | -99.472427 | 1.5 | 0.041 | -3.579 | 3.879 | 25.06 | 13.672 | -21.174 | 20.785 | 9.707 | -3.886 | 0.003654 | 0.002641 | 0.002078 | 21,118.66 | 888.752 | 1,481.254 | 23,488.666 | 126.592 | 2.981 | 4.968 | 134.541 | 136.767 | 37.63 | 44.716 | 219.113 | -0.350588 | -0.279705 | 0.070883 | -0.315146 | 48,372.451799 | 341.061052 | -4,403.961503 | -4,393.705833 | -10.25567 | 1.608107 | -1.749751 | -1.993813 | 3.102085 | 0.003468 | 0.002502 | 0.001936 | -224.534763 | 4,459.997505 | -14,962.329023 | 6,322.964581 | -0.291777 | 0.009541 | 0.301317 |
CHEMBL100134 | conf_02 | [H]ON([H])C(=O)c1c([H])c(Br)c([H])c(C([H])([H])[H])c1N(C([H])([H])C#CC([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H] | 537.093304 | 61 | 33 | 10 | 14 | 0 | 2 | 6 | 2 | false | false | -99.879855 | -86.113637 | -13.766218 | -99.372216 | -99.476007 | -0.968 | -1.825 | -2.773 | 3.459 | 35.032 | 13.082 | -25.988 | -1.029 | 6.746 | -9.043 | 0.00502 | 0.002489 | 0.002281 | 21,122.274 | 888.752 | 1,481.254 | 23,492.28 | 126.508 | 2.981 | 4.968 | 134.457 | 136.451 | 37.281 | 44.716 | 218.447 | -0.36232 | -0.271647 | 0.090673 | -0.316983 | 48,396.202946 | 341.156675 | -4,403.966014 | -4,393.705833 | -10.260181 | -0.44086 | -3.512561 | -1.139726 | 3.719061 | 0.004795 | 0.002482 | 0.002247 | -224.541538 | 4,577.513175 | -15,196.75551 | 6,439.883026 | -0.305428 | 0.014101 | 0.319529 |
CHEMBL100136 | conf_00 | [H]c1nc(C([H])([H])[H])c([H])c(C([H])([H])C([H])([H])c2c([H])nc3c(c2[H])C(=O)N(C([H])([H])[H])c2c(nc(Cl)c([H])c2[H])N3C([H])([H])C([H])([H])[H])c1[H] | 407.151288 | 51 | 29 | 7 | 7 | 0 | 4 | 5 | 0 | false | false | -81.634254 | -69.388394 | -12.24586 | -81.209493 | -81.292584 | 1.164 | -0.872 | 0.287 | 1.483 | -3.381 | -19.125 | 10.808 | 11.294 | 2.52 | -7.427 | 0.007922 | 0.004055 | 0.003573 | 15,075.538 | 888.752 | 1,481.254 | 17,445.544 | 96.408 | 2.981 | 4.968 | 104.357 | 95.096 | 35.896 | 43.889 | 174.881 | -0.367258 | -0.27533 | 0.091928 | -0.321294 | 34,021.520293 | 287.884633 | -1,659.416444 | -1,650.190442 | -9.226002 | 1.375161 | -0.469872 | 0.569205 | 1.560718 | 0.007929 | 0.003989 | 0.003522 | -138.32697 | 3,007.329674 | -8,243.78668 | 3,715.416292 | -0.287979 | 0.013172 | 0.301151 |
CHEMBL100136 | conf_01 | [H]c1nc(C([H])([H])[H])c([H])c(C([H])([H])C([H])([H])c2c([H])nc3c(c2[H])C(=O)N(C([H])([H])[H])c2c(nc(Cl)c([H])c2[H])N3C([H])([H])C([H])([H])[H])c1[H] | 407.151288 | 51 | 29 | 7 | 7 | 0 | 4 | 5 | 0 | false | false | -81.635214 | -69.388394 | -12.24682 | -81.210373 | -81.291885 | 2.381 | -0.534 | 1.627 | 2.933 | 17.383 | -1.223 | -6.878 | -9.769 | -14.299 | -10.504 | 0.008393 | 0.004729 | 0.004245 | 14,861.654 | 888.752 | 1,481.254 | 17,231.66 | 96.285 | 2.981 | 4.968 | 104.234 | 92.154 | 35.515 | 43.889 | 171.557 | -0.366678 | -0.271453 | 0.095225 | -0.319066 | 34,007.7338 | 287.820288 | -1,659.413589 | -1,650.190442 | -9.223148 | 2.425868 | -0.980452 | 1.746709 | 3.145967 | 0.00836 | 0.00457 | 0.004106 | -138.336129 | 3,123.825533 | -8,477.285409 | 3,832.437855 | -0.279459 | 0.015108 | 0.294567 |
CHEMBL100136 | conf_02 | [H]c1nc(C([H])([H])[H])c([H])c(C([H])([H])C([H])([H])c2c([H])nc3c(c2[H])C(=O)N(C([H])([H])[H])c2c(nc(Cl)c([H])c2[H])N3C([H])([H])C([H])([H])[H])c1[H] | 407.151288 | 51 | 29 | 7 | 7 | 0 | 4 | 5 | 0 | false | false | -81.631951 | -69.388394 | -12.243557 | -81.207151 | -81.290249 | -0.818 | 0.945 | 3.322 | 3.549 | -14.055 | -20.915 | 10.355 | 0.947 | -6.266 | 3.7 | 0.010567 | 0.003105 | 0.002951 | 15,080.356 | 888.752 | 1,481.254 | 17,450.362 | 96.455 | 2.981 | 4.968 | 104.404 | 94.941 | 36.065 | 43.889 | 174.895 | -0.355901 | -0.276484 | 0.079416 | -0.316192 | 34,004.304849 | 287.808174 | -1,659.414642 | -1,650.190442 | -9.2242 | -1.168342 | 0.886416 | 3.599977 | 3.887234 | 0.010485 | 0.003028 | 0.002876 | -138.323115 | 2,945.596421 | -8,120.702634 | 3,654.060935 | -0.289426 | 0.010064 | 0.29949 |
CHEMBL100138 | conf_00 | [H]Oc1c([H])c([H])c([C@]([H])(O[H])C([H])([H])N([H])[C@]([H])(c2c([H])sc([H])c2[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1N([H])S(=O)(=O)C([H])([H])[H] | 432.117749 | 53 | 29 | 8 | 12 | 2 | 3 | 6 | 4 | false | false | -85.789322 | -73.6778 | -12.111522 | -85.349856 | -85.437327 | -2.125 | 2.412 | 1.098 | 3.396 | 11.47 | -17.962 | -24.651 | 10.021 | 1.327 | 13.181 | 0.005054 | 0.004077 | 0.003169 | 16,323.672 | 888.752 | 1,481.254 | 18,693.678 | 104.532 | 2.981 | 4.968 | 112.481 | 103.578 | 36.457 | 44.063 | 184.098 | -0.352728 | -0.236114 | 0.116613 | -0.294421 | 37,847.301476 | 305.826773 | -2,019.863659 | -2,010.715324 | -9.148336 | -1.89238 | 1.828513 | 0.812311 | 2.753981 | 0.004893 | 0.004039 | 0.003117 | -155.641246 | 3,266.535698 | -9,264.393564 | 4,133.685514 | -0.295599 | 0.050274 | 0.345872 |
CHEMBL100138 | conf_01 | [H]Oc1c([H])c([H])c([C@]([H])(O[H])C([H])([H])N([H])[C@]([H])(c2c([H])sc([H])c2[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1N([H])S(=O)(=O)C([H])([H])[H] | 432.117749 | 53 | 29 | 8 | 12 | 2 | 3 | 6 | 4 | false | false | -85.78421 | -73.6778 | -12.10641 | -85.344748 | -85.432082 | 5.297 | -0.689 | -1.121 | 5.458 | -26.77 | 10.007 | -8.752 | -9.252 | 5.079 | 35.521 | 0.007661 | 0.003261 | 0.002876 | 16,353.428 | 888.752 | 1,481.254 | 18,723.434 | 104.872 | 2.981 | 4.968 | 112.821 | 103.383 | 36.362 | 44.063 | 183.808 | -0.367256 | -0.250583 | 0.116673 | -0.30892 | 37,844.372453 | 305.83078 | -2,019.855539 | -2,010.715324 | -9.140215 | 5.24121 | -0.525668 | -0.813359 | 5.329931 | 0.007538 | 0.003202 | 0.002813 | -155.648766 | 3,282.849685 | -9,296.348925 | 4,149.346351 | -0.298138 | 0.045627 | 0.343765 |
CHEMBL100138 | conf_02 | [H]Oc1c([H])c([H])c([C@]([H])(O[H])C([H])([H])N([H])[C@]([H])(c2c([H])sc([H])c2[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1N([H])S(=O)(=O)C([H])([H])[H] | 432.117749 | 53 | 29 | 8 | 12 | 2 | 3 | 6 | 4 | false | false | -85.795461 | -73.6778 | -12.117661 | -85.356313 | -85.442492 | -0.018 | 1.693 | -1.436 | 2.22 | 14.565 | 0.463 | 0.934 | 23.211 | -4.48 | -15.499 | 0.010778 | 0.002645 | 0.002471 | 16,099.38 | 888.752 | 1,481.254 | 18,469.387 | 103.846 | 2.981 | 4.968 | 111.796 | 100.932 | 36.382 | 44.063 | 181.378 | -0.371551 | -0.243852 | 0.127699 | -0.307701 | 37,849.130767 | 305.818528 | -2,019.871344 | -2,010.715324 | -9.15602 | 0.083289 | 1.55202 | -1.508757 | 2.166115 | 0.010661 | 0.00264 | 0.002473 | -155.652914 | 3,270.957228 | -9,272.103171 | 4,136.98096 | -0.29382 | 0.048033 | 0.341853 |
CHEMBL10014 | conf_01 | [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])Oc1c([H])c([H])c(N([H])C(=O)c2c(O[H])nc3c([H])c([H])c(-c4sc5c([H])c([H])c([H])c([H])c5c4[H])c([H])c3c2O[H])c([H])c1[H] | 570.182458 | 71 | 41 | 9 | 14 | 0 | 5 | 8 | 4 | false | false | -117.418734 | -100.153714 | -17.265021 | -116.8317 | -116.936193 | 1.71 | -3.157 | -4.405 | 5.682 | 17.068 | 2.857 | 5.534 | 15.263 | 9.192 | -22.602 | 0.005771 | 0.000902 | 0.000799 | 21,334.446 | 888.752 | 1,481.254 | 23,704.453 | 138.087 | 2.981 | 4.968 | 146.036 | 135.842 | 39.193 | 44.889 | 219.924 | -0.371602 | -0.284939 | 0.086664 | -0.32827 | 65,536.881481 | 401.287035 | -2,194.635373 | -2,181.490805 | -13.144568 | 1.664143 | -2.771551 | -3.756432 | 4.955971 | 0.005633 | 0.000883 | 0.000783 | -191.505505 | 4,561.268827 | -12,070.772213 | 5,506.433191 | -0.28061 | -0.011111 | 0.269498 |
CHEMBL10014 | conf_00 | [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])Oc1c([H])c([H])c(N([H])C(=O)c2c(O[H])nc3c([H])c([H])c(-c4sc5c([H])c([H])c([H])c([H])c5c4[H])c([H])c3c2O[H])c([H])c1[H] | 570.182458 | 71 | 41 | 9 | 14 | 0 | 5 | 8 | 4 | false | false | -117.405051 | -100.153714 | -17.251338 | -116.817835 | -116.925079 | -1.7 | 2.084 | -2.15 | 3.445 | -11.59 | -10.187 | 3.596 | 11.596 | 5.927 | 7.994 | 0.008457 | 0.000505 | 0.000499 | 21,803.356 | 888.752 | 1,481.254 | 24,173.362 | 138.755 | 2.981 | 4.968 | 146.704 | 140.967 | 39.858 | 44.889 | 225.714 | -0.368638 | -0.280945 | 0.087693 | -0.324792 | 65,486.67194 | 401.154313 | -2,194.615687 | -2,181.490805 | -13.124881 | -1.767161 | 1.955726 | -1.910751 | 3.255563 | 0.008432 | 0.000494 | 0.000488 | -191.495044 | 4,155.387598 | -11,258.31401 | 5,099.858114 | -0.275858 | -0.005405 | 0.270453 |
CHEMBL10014 | conf_02 | [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])Oc1c([H])c([H])c(N([H])C(=O)c2c(O[H])nc3c([H])c([H])c(-c4sc5c([H])c([H])c([H])c([H])c5c4[H])c([H])c3c2O[H])c([H])c1[H] | 570.182458 | 71 | 41 | 9 | 14 | 0 | 5 | 8 | 4 | false | false | -117.406447 | -100.153714 | -17.252733 | -116.819365 | -116.926924 | 0.823 | -5.241 | 3.589 | 6.406 | 1.356 | 24.624 | 5.627 | -11.514 | 0.489 | -6.984 | 0.005257 | 0.000587 | 0.000543 | 21,921.123 | 888.752 | 1,481.254 | 24,291.129 | 138.835 | 2.981 | 4.968 | 146.784 | 141.393 | 40.095 | 44.889 | 226.377 | -0.368725 | -0.280394 | 0.088331 | -0.324559 | 65,533.274242 | 401.305614 | -2,194.619225 | -2,181.490805 | -13.12842 | 0.692779 | -4.551689 | 2.975031 | 5.481663 | 0.00526 | 0.000574 | 0.000532 | -191.494464 | 4,191.211118 | -11,330.294287 | 5,136.009735 | -0.278085 | -0.005134 | 0.272952 |
CHEMBL100140 | conf_00 | [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])S[H] | 177.08235 | 26 | 11 | 4 | 8 | 1 | 0 | 4 | 3 | false | false | -36.94294 | -31.742811 | -5.200129 | -36.712565 | -36.769127 | 0.249 | -2.582 | 0.912 | 2.75 | 1.778 | -2.36 | -3.757 | 2.297 | -1.666 | 1.979 | 0.066077 | 0.009684 | 0.009092 | 7,044.556 | 888.752 | 1,481.254 | 9,414.562 | 43.067 | 2.981 | 4.968 | 51.016 | 45.644 | 31.996 | 41.406 | 119.045 | -0.368503 | -0.234491 | 0.134012 | -0.301497 | 6,436.381266 | 121.357676 | -878.573834 | -874.571792 | -4.002042 | 0.38266 | -1.761253 | 0.832086 | 1.985146 | 0.06125 | 0.009627 | 0.008998 | -65.242493 | 703.415928 | -2,599.34429 | 1,082.614092 | -0.310572 | 0.089899 | 0.400471 |
CHEMBL100140 | conf_01 | [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])S[H] | 177.08235 | 26 | 11 | 4 | 8 | 1 | 0 | 4 | 3 | false | false | -36.944177 | -31.742811 | -5.201366 | -36.713506 | -36.768855 | -0.9 | 1.637 | -3.322 | 3.811 | 9.054 | -17.455 | -6.123 | -0.135 | -1.128 | -2.931 | 0.059 | 0.011026 | 0.010461 | 6,816.524 | 888.752 | 1,481.254 | 9,186.53 | 42.544 | 2.981 | 4.968 | 50.493 | 43.248 | 31.84 | 41.406 | 116.493 | -0.361637 | -0.235248 | 0.126389 | -0.298442 | 6,445.344362 | 121.451528 | -878.574726 | -874.571792 | -4.002934 | -0.961395 | 1.133268 | -2.740618 | 3.117622 | 0.052669 | 0.010925 | 0.010255 | -65.246572 | 716.596129 | -2,625.778367 | 1,095.872305 | -0.303096 | 0.091204 | 0.394301 |
CHEMBL100140 | conf_02 | [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])S[H] | 177.08235 | 26 | 11 | 4 | 8 | 1 | 0 | 4 | 3 | false | false | -36.943782 | -31.742811 | -5.200971 | -36.713216 | -36.76849 | 1.494 | 0.33 | 0.735 | 1.698 | -2.49 | 3.782 | -2.618 | 4.37 | -6.929 | 5.108 | 0.069663 | 0.01107 | 0.010686 | 6,788.576 | 888.752 | 1,481.254 | 9,158.582 | 42.735 | 2.981 | 4.968 | 50.684 | 43.28 | 31.65 | 41.406 | 116.335 | -0.368879 | -0.236204 | 0.132675 | -0.302541 | 6,430.078264 | 121.295209 | -878.576628 | -874.571792 | -4.004837 | 0.730787 | 0.275535 | 0.501815 | 0.928325 | 0.069321 | 0.011075 | 0.010696 | -65.242869 | 722.077729 | -2,636.446112 | 1,101.054064 | -0.315077 | 0.088469 | 0.403546 |
CHEMBL100141 | conf_00 | [H]c1oc(C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])c3c([H])c(C(F)(F)F)c([H])c(C(F)(F)F)c3[H])[C@]2([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H] | 483.163298 | 57 | 34 | 9 | 6 | 2 | 4 | 3 | 0 | false | false | -104.741639 | -91.739591 | -13.002049 | -104.282704 | -104.373295 | -5.414 | 3.652 | 1.616 | 6.728 | -9.162 | 6.059 | 10.178 | 5.35 | 4.324 | -1.016 | 0.006258 | 0.002547 | 0.002217 | 17,246.258 | 888.752 | 1,481.254 | 19,616.265 | 110.782 | 2.981 | 4.968 | 118.731 | 109.202 | 37.067 | 44.395 | 190.663 | -0.372181 | -0.28502 | 0.087161 | -0.3286 | 37,430.390051 | 296.214719 | -1,768.942479 | -1,758.672424 | -10.270055 | -5.003448 | 2.839669 | 1.227875 | 5.882677 | 0.006207 | 0.002382 | 0.002092 | -160.429358 | 3,843.951006 | -10,075.773636 | 4,623.3698 | -0.305849 | 0.020625 | 0.326474 |
CHEMBL100141 | conf_01 | [H]c1oc(C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])c3c([H])c(C(F)(F)F)c([H])c(C(F)(F)F)c3[H])[C@]2([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H] | 483.163298 | 57 | 34 | 9 | 6 | 2 | 4 | 3 | 0 | false | false | -104.737921 | -91.739591 | -12.99833 | -104.279296 | -104.369793 | -0.394 | 2.366 | 4.987 | 5.535 | 1.758 | 7.879 | 1.255 | 9.107 | 8.811 | -3.013 | 0.005504 | 0.003501 | 0.00295 | 17,298.715 | 888.752 | 1,481.254 | 19,668.722 | 111.072 | 2.981 | 4.968 | 119.021 | 109.478 | 36.594 | 44.395 | 190.468 | -0.350821 | -0.291513 | 0.059308 | -0.321167 | 37,496.601792 | 296.486963 | -1,768.936271 | -1,758.672424 | -10.263847 | -0.346129 | 1.708824 | 3.506138 | 3.915723 | 0.005491 | 0.003236 | 0.002763 | -160.428691 | 4,003.278984 | -10,394.738179 | 4,783.015221 | -0.277141 | 0.01254 | 0.289681 |
CHEMBL100141 | conf_02 | [H]c1oc(C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])c3c([H])c(C(F)(F)F)c([H])c(C(F)(F)F)c3[H])[C@]2([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H] | 483.163298 | 57 | 34 | 9 | 6 | 2 | 4 | 3 | 0 | false | false | -104.742214 | -91.739591 | -13.002623 | -104.283285 | -104.373792 | -5.131 | 3.101 | 1.81 | 6.264 | -9.159 | 6.547 | 11.64 | 4.635 | 3.72 | -2.481 | 0.006263 | 0.002465 | 0.002126 | 17,237.048 | 888.752 | 1,481.254 | 19,607.054 | 110.794 | 2.981 | 4.968 | 118.743 | 108.953 | 37.14 | 44.395 | 190.488 | -0.371913 | -0.285884 | 0.086029 | -0.328898 | 37,422.942671 | 296.185391 | -1,768.944357 | -1,758.672424 | -10.271932 | -4.426428 | 2.09452 | 1.611904 | 5.155435 | 0.006232 | 0.002315 | 0.002017 | -160.428828 | 3,819.167629 | -10,025.93499 | 4,598.311874 | -0.304917 | 0.01905 | 0.323966 |
CHEMBL100143 | conf_00 | [H]c1c([H])c(-c2c(C([H])([H])C(=S)N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c([H])c([H])c([H])c3n2[H])c([H])c([H])c1F | 452.266148 | 69 | 32 | 4 | 15 | 0 | 3 | 1 | 1 | false | false | -92.703173 | -77.748606 | -14.954567 | -92.083529 | -92.182256 | 0.269 | 4.183 | 2.918 | 5.107 | 20.581 | 8.809 | -2.898 | -3.729 | 0.453 | -17.683 | 0.00412 | 0.002635 | 0.002188 | 19,315.528 | 888.752 | 1,481.254 | 21,685.535 | 119.982 | 2.981 | 4.968 | 127.931 | 126.127 | 37.461 | 44.199 | 207.787 | -0.327168 | -0.253316 | 0.073852 | -0.290242 | 49,602.789051 | 346.14675 | -1,695.386158 | -1,683.570251 | -11.815907 | 0.290397 | 3.043778 | 1.166628 | 3.272604 | 0.004082 | 0.002486 | 0.002089 | -149.033984 | 3,407.115669 | -9,087.341496 | 4,133.937399 | -0.26045 | 0.028915 | 0.289365 |
CHEMBL100143 | conf_01 | [H]c1c([H])c(-c2c(C([H])([H])C(=S)N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c([H])c([H])c([H])c3n2[H])c([H])c([H])c1F | 452.266148 | 69 | 32 | 4 | 15 | 0 | 3 | 1 | 1 | false | false | -92.716419 | -77.748606 | -14.967813 | -92.096599 | -92.193011 | -2.76 | 6.194 | 0.468 | 6.797 | 10.359 | 11.451 | -13.513 | 9.7 | -5.156 | 3.154 | 0.006867 | 0.002902 | 0.00259 | 19,050.311 | 888.752 | 1,481.254 | 21,420.318 | 119.903 | 2.981 | 4.968 | 127.852 | 122.026 | 36.69 | 44.199 | 202.915 | -0.330526 | -0.258269 | 0.072258 | -0.294397 | 49,569.641805 | 346.036135 | -1,695.406146 | -1,683.570251 | -11.835895 | -2.250639 | 4.563848 | -0.138095 | 5.090496 | 0.006527 | 0.002891 | 0.002537 | -149.050504 | 3,648.842341 | -9,570.672852 | 4,375.552122 | -0.271011 | 0.020807 | 0.291819 |