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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CHEMBL1 | conf_00 | [H]c1c([H])c2c(c([H])c1OC([H])([H])[H])OC([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])OC3=C(C(=O)C(=O)C4=C3OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])Oc5c([H])c(OC([H])([H])[H])c([H])c([H])c5[C@]43[H])[C@]21[H] | 544.209718 | 72 | 40 | 8 | 8 | 4 | 7 | 8 | 0 | false | false | -117.42679 | -100.117788 | -17.309002 | -116.820431 | -116.920184 | -2.618 | -5.658 | -3.467 | 7.134 | 7.227 | 3.615 | 11.107 | 3.188 | -21.116 | -18.335 | 0.004667 | 0.001914 | 0.001602 | 20,783.593 | 888.752 | 1,481.254 | 23,153.599 | 136.843 | 2.981 | 4.968 | 144.792 | 127.233 | 37.965 | 44.75 | 209.947 | -0.370232 | -0.325308 | 0.044924 | -0.347627 | 57,856.896739 | 367.965458 | -1,838.542026 | -1,825.432388 | -13.109638 | -2.32399 | -4.666405 | -2.877058 | 5.954303 | 0.004576 | 0.001899 | 0.001602 | -175.593881 | 4,799.908504 | -12,057.970923 | 5,595.187765 | -0.285599 | -0.042669 | 0.24293 |
CHEMBL1 | conf_01 | [H]c1c([H])c2c(c([H])c1OC([H])([H])[H])OC([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])OC3=C(C(=O)C(=O)C4=C3OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])Oc5c([H])c(OC([H])([H])[H])c([H])c([H])c5[C@]43[H])[C@]21[H] | 544.209718 | 72 | 40 | 8 | 8 | 4 | 7 | 8 | 0 | false | false | -117.427187 | -100.117788 | -17.309399 | -116.820804 | -116.920625 | 2.204 | -5.729 | -3.723 | 7.181 | 5.885 | -5.626 | 9.874 | -5.883 | -22.364 | -15.76 | 0.004679 | 0.001906 | 0.001589 | 20,790.307 | 888.752 | 1,481.254 | 23,160.313 | 136.847 | 2.981 | 4.968 | 144.796 | 127.367 | 37.975 | 44.75 | 210.091 | -0.370224 | -0.325893 | 0.044332 | -0.347913 | 57,857.42733 | 367.9674 | -1,838.542622 | -1,825.432388 | -13.110235 | 1.992229 | -4.724344 | -3.107961 | 5.99565 | 0.004586 | 0.001891 | 0.001589 | -175.59436 | 4,796.505804 | -12,051.167364 | 5,591.78674 | -0.285606 | -0.043494 | 0.242112 |
CHEMBL1 | conf_02 | [H]c1c([H])c2c(c([H])c1OC([H])([H])[H])OC([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])OC3=C(C(=O)C(=O)C4=C3OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])Oc5c([H])c(OC([H])([H])[H])c([H])c([H])c5[C@]43[H])[C@]21[H] | 544.209718 | 72 | 40 | 8 | 8 | 4 | 7 | 8 | 0 | false | false | -117.427558 | -100.117788 | -17.30977 | -116.821203 | -116.921002 | -0.01 | -7.203 | -4.951 | 8.741 | 27.962 | 0.056 | -7.992 | -1.259 | -22.893 | -19.97 | 0.004688 | 0.001923 | 0.001618 | 20,789.237 | 888.752 | 1,481.254 | 23,159.243 | 136.846 | 2.981 | 4.968 | 144.795 | 127.35 | 37.946 | 44.75 | 210.046 | -0.368963 | -0.32567 | 0.043292 | -0.347149 | 57,858.231725 | 367.971006 | -1,838.542845 | -1,825.432388 | -13.110458 | -0.01097 | -6.078252 | -4.2374 | 7.409509 | 0.004561 | 0.001903 | 0.001619 | -175.594405 | 4,807.068772 | -12,072.359158 | 5,602.415608 | -0.284829 | -0.043565 | 0.241264 |
CHEMBL1000 | conf_00 | [H]OC(=O)C([H])([H])OC([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N([C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])c2c([H])c([H])c(Cl)c([H])c2[H])C([H])([H])C1([H])[H] | 388.15537 | 52 | 27 | 6 | 8 | 1 | 3 | 5 | 1 | false | false | -80.315048 | -68.493287 | -11.82176 | -79.87059 | -79.950811 | 2.379 | -3.195 | 4.509 | 6.017 | 5.337 | -25.657 | -4.502 | -1.798 | 11.798 | -0.835 | 0.009034 | 0.002935 | 0.002678 | 14,005.394 | 888.752 | 1,481.254 | 16,375.401 | 91.382 | 2.981 | 4.968 | 99.331 | 88.721 | 36.373 | 43.746 | 168.84 | -0.352364 | -0.237194 | 0.11517 | -0.294779 | 31,094.695246 | 272.494292 | -1,609.3227 | -1,600.28593 | -9.036771 | 2.14242 | -2.785717 | 4.253252 | 5.517276 | 0.00884 | 0.002865 | 0.002636 | -132.809395 | 2,659.135307 | -7,485.087002 | 3,349.488535 | -0.296513 | 0.044311 | 0.340824 |
CHEMBL1000 | conf_01 | [H]OC(=O)C([H])([H])OC([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N([C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])c2c([H])c([H])c(Cl)c([H])c2[H])C([H])([H])C1([H])[H] | 388.15537 | 52 | 27 | 6 | 8 | 1 | 3 | 5 | 1 | false | false | -80.316592 | -68.493287 | -11.823305 | -79.87111 | -79.950661 | 1.939 | 3.543 | 0.75 | 4.11 | 18.589 | 1.773 | -19.373 | 0.33 | -9.931 | 0.783 | 0.009044 | 0.003971 | 0.003071 | 13,984.29 | 888.752 | 1,481.254 | 16,354.297 | 91.615 | 2.981 | 4.968 | 99.564 | 87.747 | 35.936 | 43.746 | 167.429 | -0.346825 | -0.245217 | 0.101608 | -0.296021 | 31,124.172335 | 272.625941 | -1,609.315976 | -1,600.28593 | -9.030047 | 1.866432 | 3.068689 | 0.523402 | 3.629652 | 0.008555 | 0.003952 | 0.003001 | -132.80771 | 2,744.004963 | -7,655.32899 | 3,434.869 | -0.282441 | 0.047787 | 0.330228 |
CHEMBL1000 | conf_02 | [H]OC(=O)C([H])([H])OC([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N([C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])c2c([H])c([H])c(Cl)c([H])c2[H])C([H])([H])C1([H])[H] | 388.15537 | 52 | 27 | 6 | 8 | 1 | 3 | 5 | 1 | false | false | -80.324353 | -68.493287 | -11.831066 | -79.879949 | -79.959346 | -1.281 | 5.8 | 3.751 | 7.025 | -18.503 | 12.386 | 2.669 | 3.467 | -8.118 | 15.835 | 0.008863 | 0.003108 | 0.002483 | 13,913.656 | 888.752 | 1,481.254 | 16,283.662 | 91.382 | 2.981 | 4.968 | 99.331 | 86.949 | 36.41 | 43.746 | 167.106 | -0.35141 | -0.238342 | 0.113068 | -0.294876 | 31,092.45286 | 272.472266 | -1,609.333236 | -1,600.28593 | -9.047307 | -1.336046 | 5.752094 | 3.542355 | 6.886209 | 0.008524 | 0.003052 | 0.002421 | -132.813722 | 2,670.154572 | -7,506.935143 | 3,360.31322 | -0.289848 | 0.039468 | 0.329316 |
CHEMBL10000 | conf_00 | [H]c1c([H])c(N([H])c2nc3c([H])c([H])c([H])c([H])c3c(=O)o2)c([H])c([H])c1I | 363.970876 | 28 | 19 | 5 | 2 | 0 | 3 | 4 | 1 | false | false | -52.393036 | -45.173987 | -7.219049 | -52.18053 | -52.241437 | -1.362 | 0.292 | 0.02 | 1.394 | -14.034 | -36.284 | 0.606 | -4.581 | -2.685 | 13.428 | 0.027951 | 0.002706 | 0.002467 | 8,093.824 | 888.752 | 1,481.254 | 10,463.83 | 54.575 | 2.981 | 4.968 | 62.524 | 49.224 | 35.414 | 43.551 | 128.189 | -0.392061 | -0.285465 | 0.106596 | -0.338763 | 15,494.79776 | 200.975607 | -1,095.832353 | -1,090.450449 | -5.381904 | -0.349732 | 0.940967 | 0.138212 | 1.013328 | 0.027875 | 0.002163 | 0.002008 | -91.786777 | 1,456.814354 | -4,495.141648 | 2,034.299009 | -0.292609 | 0.000486 | 0.293095 |
CHEMBL10000 | conf_01 | [H]c1c([H])c(N([H])c2nc3c([H])c([H])c([H])c([H])c3c(=O)o2)c([H])c([H])c1I | 363.970876 | 28 | 19 | 5 | 2 | 0 | 3 | 4 | 1 | false | false | -52.390438 | -45.173987 | -7.216451 | -52.177862 | -52.238782 | -3.286 | -0.335 | 4.834 | 5.855 | -13.951 | -1.048 | 12.015 | 9.792 | 0.195 | 1.936 | 0.040672 | 0.002526 | 0.002379 | 8,110.372 | 888.752 | 1,481.254 | 10,480.378 | 54.534 | 2.981 | 4.968 | 62.483 | 49.522 | 35.145 | 43.551 | 128.217 | -0.390105 | -0.285407 | 0.104697 | -0.337756 | 15,499.206955 | 201.005979 | -1,095.829486 | -1,090.450449 | -5.379037 | -1.619581 | -0.204607 | 3.319094 | 3.698823 | 0.037848 | 0.00195 | 0.001855 | -91.782165 | 1,454.364969 | -4,490.20234 | 2,031.807206 | -0.287145 | 0.000018 | 0.287163 |
CHEMBL10000 | conf_02 | [H]c1c([H])c(N([H])c2nc3c([H])c([H])c([H])c([H])c3c(=O)o2)c([H])c([H])c1I | 363.970876 | 28 | 19 | 5 | 2 | 0 | 3 | 4 | 1 | false | false | -52.390439 | -45.173987 | -7.216452 | -52.177835 | -52.23881 | -2.963 | 1.505 | -4.824 | 5.857 | -12.878 | 4.733 | 10.618 | -9.563 | 2.61 | 2.26 | 0.040732 | 0.002526 | 0.002379 | 8,120.264 | 888.752 | 1,481.254 | 10,490.27 | 54.556 | 2.981 | 4.968 | 62.505 | 49.637 | 35.144 | 43.551 | 128.332 | -0.390105 | -0.285448 | 0.104657 | -0.337776 | 15,499.205806 | 201.006013 | -1,095.829443 | -1,090.450449 | -5.378994 | -1.401319 | 0.970282 | -3.281877 | 3.698088 | 0.039516 | 0.001957 | 0.001865 | -91.783356 | 1,454.422696 | -4,490.317834 | 2,031.866207 | -0.287146 | -0.000033 | 0.287113 |
CHEMBL100003 | conf_00 | [H]O/C(OC([H])([H])[H])=C1\C(C([H])([H])[H])=NC(C([H])([H])[H])=C(C(=O)OC([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[H] | 281.162708 | 43 | 20 | 5 | 11 | 1 | 1 | 5 | 1 | false | false | -63.044635 | -53.625801 | -9.418834 | -62.664873 | -62.74019 | -4.793 | -0.892 | 0.956 | 4.97 | 29.019 | 4.478 | -8.898 | -11.014 | -3.925 | -20.121 | 0.017387 | 0.007241 | 0.006572 | 12,871.935 | 888.752 | 1,481.254 | 15,241.942 | 78.134 | 2.981 | 4.968 | 86.083 | 81.802 | 33.934 | 42.782 | 158.518 | -0.350243 | -0.270147 | 0.080096 | -0.310195 | 16,751.288449 | 195.140373 | -940.100277 | -932.95796 | -7.142316 | -4.986451 | -0.869709 | 2.092616 | 5.477238 | 0.017294 | 0.007228 | 0.006575 | -90.337873 | 1,704.654877 | -4,667.69184 | 2,113.309805 | -0.263692 | 0.011718 | 0.27541 |
CHEMBL100003 | conf_01 | [H]O/C(OC([H])([H])[H])=C1\C(C([H])([H])[H])=NC(C([H])([H])[H])=C(C(=O)OC([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[H] | 281.162708 | 43 | 20 | 5 | 11 | 1 | 1 | 5 | 1 | false | false | -63.046078 | -53.625801 | -9.420277 | -62.665858 | -62.741229 | -1.975 | -0.948 | 0.912 | 2.374 | 14.229 | 1.508 | -2.952 | -1.676 | -5.737 | -11.278 | 0.014957 | 0.007412 | 0.006922 | 12,839.115 | 888.752 | 1,481.254 | 15,209.121 | 77.931 | 2.981 | 4.968 | 85.88 | 81.84 | 34.008 | 42.782 | 158.631 | -0.358269 | -0.272836 | 0.085433 | -0.315552 | 16,743.038762 | 195.09373 | -940.106856 | -932.95796 | -7.148896 | -2.005878 | -0.637186 | 1.954693 | 2.872347 | 0.014804 | 0.007389 | 0.006906 | -90.338003 | 1,694.175344 | -4,646.353256 | 2,102.44353 | -0.278259 | 0.011598 | 0.289857 |
CHEMBL100003 | conf_02 | [H]O/C(OC([H])([H])[H])=C1\C(C([H])([H])[H])=NC(C([H])([H])[H])=C(C(=O)OC([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[H] | 281.162708 | 43 | 20 | 5 | 11 | 1 | 1 | 5 | 1 | false | false | -63.045685 | -53.625801 | -9.419884 | -62.665993 | -62.741823 | -4.651 | -0.895 | 1.68 | 5.026 | 25.521 | 0.148 | -12.596 | -11.13 | -8.013 | -12.924 | 0.015851 | 0.007638 | 0.006402 | 12,978.45 | 888.752 | 1,481.254 | 15,348.456 | 78.33 | 2.981 | 4.968 | 86.279 | 82.819 | 33.999 | 42.782 | 159.599 | -0.352043 | -0.268895 | 0.083148 | -0.310469 | 16,750.932056 | 195.14097 | -940.102774 | -932.95796 | -7.144814 | -4.733677 | -0.468852 | 2.596254 | 5.41923 | 0.015744 | 0.007639 | 0.006389 | -90.335964 | 1,695.52343 | -4,649.406455 | 2,104.150352 | -0.269056 | 0.014352 | 0.283408 |
CHEMBL100004 | conf_00 | [H]O/C(OC([H])([H])C([H])([H])[H])=C1\C(C([H])([H])[H])=NC(C([H])([H])[H])=C(C(=O)OC([H])([H])C([H])([H])Sc2c([H])c([H])c([H])c([H])c2[H])[C@@]1([H])C([H])([H])[H] | 375.150429 | 51 | 26 | 6 | 12 | 1 | 2 | 6 | 1 | false | false | -78.009245 | -66.525705 | -11.483539 | -77.573112 | -77.659095 | -6.628 | 0.168 | 2.814 | 7.203 | 13.223 | -5.233 | -9.217 | -3.183 | 3.113 | -4.005 | 0.012093 | 0.002612 | 0.002261 | 15,834.103 | 888.752 | 1,481.254 | 18,204.109 | 97.51 | 2.981 | 4.968 | 105.459 | 100.957 | 36.367 | 43.642 | 180.966 | -0.353439 | -0.283588 | 0.069851 | -0.318514 | 29,419.01276 | 265.673033 | -1,529.710027 | -1,520.925372 | -8.784655 | -6.228561 | 1.164321 | 2.815141 | 6.933659 | 0.012092 | 0.002591 | 0.002246 | -128.312742 | 2,455.485098 | -6,971.6783 | 3,114.833616 | -0.274412 | -0.002106 | 0.272307 |
CHEMBL100004 | conf_01 | [H]O/C(OC([H])([H])C([H])([H])[H])=C1\C(C([H])([H])[H])=NC(C([H])([H])[H])=C(C(=O)OC([H])([H])C([H])([H])Sc2c([H])c([H])c([H])c([H])c2[H])[C@@]1([H])C([H])([H])[H] | 375.150429 | 51 | 26 | 6 | 12 | 1 | 2 | 6 | 1 | false | false | -78.010943 | -66.525705 | -11.485238 | -77.575161 | -77.659806 | -3.047 | 0.264 | 3.866 | 4.931 | 2.713 | -18.999 | 3.135 | -3.518 | 6.612 | -5.849 | 0.010136 | 0.005128 | 0.004545 | 15,686.449 | 888.752 | 1,481.254 | 18,056.456 | 97.501 | 2.981 | 4.968 | 105.451 | 99.329 | 35.179 | 43.642 | 178.15 | -0.353931 | -0.279964 | 0.073966 | -0.316947 | 29,443.036387 | 265.783125 | -1,529.713063 | -1,520.925372 | -8.787691 | -2.642508 | 1.279856 | 2.784882 | 4.046783 | 0.010116 | 0.005052 | 0.00448 | -128.321849 | 2,746.105978 | -7,553.488694 | 3,406.042319 | -0.266892 | 0.002737 | 0.269629 |
CHEMBL100004 | conf_02 | [H]O/C(OC([H])([H])C([H])([H])[H])=C1\C(C([H])([H])[H])=NC(C([H])([H])[H])=C(C(=O)OC([H])([H])C([H])([H])Sc2c([H])c([H])c([H])c([H])c2[H])[C@@]1([H])C([H])([H])[H] | 375.150429 | 51 | 26 | 6 | 12 | 1 | 2 | 6 | 1 | false | false | -78.005742 | -66.525705 | -11.480036 | -77.570224 | -77.655954 | -6.461 | 4.176 | 2.567 | 8.112 | 5.208 | -19.153 | -10.177 | -8.493 | 5.614 | 4.968 | 0.008898 | 0.004425 | 0.003992 | 15,954.254 | 888.752 | 1,481.254 | 18,324.26 | 98.081 | 2.981 | 4.968 | 106.03 | 101.208 | 35.584 | 43.642 | 180.434 | -0.352218 | -0.276546 | 0.075672 | -0.314382 | 29,441.700311 | 265.769146 | -1,529.705118 | -1,520.925372 | -8.779746 | -5.761463 | 4.80038 | 3.319842 | 8.201186 | 0.008898 | 0.004371 | 0.003949 | -128.315943 | 2,648.994601 | -7,359.61958 | 3,309.281185 | -0.26736 | 0.008479 | 0.27584 |
CHEMBL100005 | conf_02 | [H]c1c([H])c(C([H])([H])[C@]([H])(C(=O)OC([H])([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 | 385.131408 | 48 | 29 | 5 | 5 | 1 | 5 | 5 | 0 | false | false | -80.294618 | -68.191537 | -12.103081 | -79.903792 | -79.981805 | 2.318 | -2.097 | 1.395 | 3.422 | -11.183 | 11.157 | 14.122 | 3.898 | -3.877 | -2.939 | 0.008664 | 0.004723 | 0.003824 | 13,518.505 | 888.752 | 1,481.254 | 15,888.511 | 89.2 | 2.981 | 4.968 | 97.149 | 84.884 | 35.588 | 43.72 | 164.191 | -0.36136 | -0.293061 | 0.068298 | -0.327211 | 30,460.483535 | 274.751815 | -1,280.302706 | -1,271.130885 | -9.171821 | 2.232262 | -1.68974 | 1.64424 | 3.246805 | 0.008647 | 0.004717 | 0.003817 | -123.306232 | 2,770.708763 | -7,250.024688 | 3,322.364334 | -0.276278 | -0.019839 | 0.256438 |
CHEMBL100005 | conf_00 | [H]c1c([H])c(C([H])([H])[C@]([H])(C(=O)OC([H])([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 | 385.131408 | 48 | 29 | 5 | 5 | 1 | 5 | 5 | 0 | false | false | -80.296418 | -68.191537 | -12.104881 | -79.905519 | -79.983566 | -0.816 | 0.765 | 1.195 | 1.636 | 4.318 | 9.82 | -0.873 | -5.353 | 9.714 | -3.445 | 0.009313 | 0.004965 | 0.004589 | 13,586.854 | 888.752 | 1,481.254 | 15,956.86 | 89.286 | 2.981 | 4.968 | 97.235 | 85.257 | 35.286 | 43.72 | 164.262 | -0.363016 | -0.294794 | 0.068221 | -0.328905 | 30,455.061977 | 274.727925 | -1,280.30511 | -1,271.130885 | -9.174226 | -0.587123 | 0.723901 | 1.289403 | 1.591008 | 0.009316 | 0.004954 | 0.00458 | -123.309302 | 2,840.175122 | -7,389.020379 | 3,391.897662 | -0.27525 | -0.021147 | 0.254103 |
CHEMBL100005 | conf_01 | [H]c1c([H])c(C([H])([H])[C@]([H])(C(=O)OC([H])([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 | 385.131408 | 48 | 29 | 5 | 5 | 1 | 5 | 5 | 0 | false | false | -80.296948 | -68.191537 | -12.105411 | -79.906017 | -79.98414 | -0.308 | 0.485 | 1.116 | 1.254 | 2.419 | 14.184 | -2.569 | -5.534 | 6.93 | 0.151 | 0.009158 | 0.004409 | 0.003725 | 13,556.467 | 888.752 | 1,481.254 | 15,926.473 | 89.236 | 2.981 | 4.968 | 97.185 | 85.076 | 35.628 | 43.72 | 164.424 | -0.363532 | -0.29527 | 0.068262 | -0.329401 | 30,455.327719 | 274.727884 | -1,280.307455 | -1,271.130885 | -9.17657 | 0.189152 | 0.441244 | 1.295676 | 1.381756 | 0.00916 | 0.004402 | 0.00372 | -123.30556 | 2,756.474193 | -7,221.38651 | 3,307.954668 | -0.280526 | -0.021616 | 0.258909 |
CHEMBL100010 | conf_01 | [H]c1c([H])c([H])c(C2=C(C(=O)OC([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]([H])(C2([H])[H])C3([H])[H])c([H])c1[H] | 242.13068 | 36 | 18 | 2 | 3 | 2 | 3 | 2 | 0 | false | false | -51.591222 | -43.310646 | -8.280577 | -51.275771 | -51.336977 | -1.431 | -1.052 | 1.317 | 2.212 | 0.485 | -4.154 | 3.922 | 3.976 | 1.385 | -4.407 | 0.019705 | 0.01237 | 0.008719 | 8,477.505 | 888.752 | 1,481.254 | 10,847.511 | 56.574 | 2.981 | 4.968 | 64.523 | 53.486 | 32.996 | 42.337 | 128.82 | -0.382563 | -0.257754 | 0.124809 | -0.320158 | 13,562.233738 | 179.607696 | -770.202248 | -763.76782 | -6.434427 | -1.417204 | -0.444106 | 0.700524 | 1.642081 | 0.019608 | 0.012267 | 0.008648 | -76.098435 | 1,340.77196 | -3,707.556233 | 1,672.709355 | -0.306396 | 0.030075 | 0.336471 |
CHEMBL100010 | conf_02 | [H]c1c([H])c([H])c(C2=C(C(=O)OC([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]([H])(C2([H])[H])C3([H])[H])c([H])c1[H] | 242.13068 | 36 | 18 | 2 | 3 | 2 | 3 | 2 | 0 | false | false | -51.591112 | -43.310646 | -8.280467 | -51.275634 | -51.336787 | -1.067 | -2.043 | -0.343 | 2.33 | 1.503 | -3.266 | -5.491 | 1.284 | -4.85 | 3.988 | 0.019773 | 0.012335 | 0.008801 | 8,486.846 | 888.752 | 1,481.254 | 10,856.852 | 56.595 | 2.981 | 4.968 | 64.544 | 53.385 | 32.986 | 42.337 | 128.708 | -0.382634 | -0.258343 | 0.124291 | -0.320489 | 13,564.231581 | 179.621898 | -770.202663 | -763.76782 | -6.434843 | -1.176835 | -1.18666 | -0.520346 | 1.75039 | 0.019632 | 0.012221 | 0.008727 | -76.097893 | 1,342.05981 | -3,710.132792 | 1,673.997296 | -0.305317 | 0.03022 | 0.335537 |
CHEMBL100010 | conf_00 | [H]c1c([H])c([H])c(C2=C(C(=O)OC([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]([H])(C2([H])[H])C3([H])[H])c([H])c1[H] | 242.13068 | 36 | 18 | 2 | 3 | 2 | 3 | 2 | 0 | false | false | -51.592438 | -43.310646 | -8.281792 | -51.27704 | -51.337986 | 2.282 | -1.561 | -0.369 | 2.789 | -5.746 | 9.331 | 3.591 | 0.245 | -2.698 | 2.155 | 0.022437 | 0.011974 | 0.009184 | 8,456.001 | 888.752 | 1,481.254 | 10,826.007 | 56.572 | 2.981 | 4.968 | 64.521 | 53.087 | 32.848 | 42.337 | 128.272 | -0.385584 | -0.25726 | 0.128324 | -0.321422 | 13,555.728723 | 179.568628 | -770.204225 | -763.76782 | -6.436404 | 1.728144 | -0.928118 | -0.514756 | 2.028018 | 0.02225 | 0.011917 | 0.009131 | -76.099815 | 1,351.811052 | -3,729.358839 | 1,683.473187 | -0.309632 | 0.030386 | 0.340018 |
CHEMBL100013 | conf_02 | [H]c1nc(N([H])[H])c2c([H])c(C(=O)N3C([H])([H])c4c([H])c([H])c([H])c([H])c4C([H])([H])[C@@]3([H])C(=O)N([H])c3c([H])c([H])c(-c4c([H])c([H])c([H])c([H])c4S(=O)(=O)N([H])[H])c([H])c3[H])c([H])c([H])c2c1[H] | 577.178375 | 69 | 42 | 10 | 7 | 1 | 6 | 6 | 3 | false | false | -116.463296 | -99.255524 | -17.207772 | -115.904233 | -116.006521 | -3.84 | -1.965 | 2.803 | 5.145 | 33.686 | -11.563 | -34.76 | 30.258 | 13 | 1.074 | 0.004367 | 0.001778 | 0.0014 | 21,296.224 | 888.752 | 1,481.254 | 23,666.23 | 139.361 | 2.981 | 4.968 | 147.31 | 132.119 | 38.238 | 44.925 | 215.283 | -0.356466 | -0.26555 | 0.090916 | -0.311008 | 68,249.327396 | 413.826649 | -2,206.498175 | -2,193.597218 | -12.900957 | -3.88302 | -1.631419 | 1.412808 | 4.442454 | 0.00434 | 0.001771 | 0.001395 | -193.366757 | 5,192.054536 | -13,344.598017 | 6,139.483016 | -0.272852 | 0.010915 | 0.283768 |
CHEMBL100013 | conf_00 | [H]c1nc(N([H])[H])c2c([H])c(C(=O)N3C([H])([H])c4c([H])c([H])c([H])c([H])c4C([H])([H])[C@@]3([H])C(=O)N([H])c3c([H])c([H])c(-c4c([H])c([H])c([H])c([H])c4S(=O)(=O)N([H])[H])c([H])c3[H])c([H])c([H])c2c1[H] | 577.178375 | 69 | 42 | 10 | 7 | 1 | 6 | 6 | 3 | false | false | -116.449655 | -99.255524 | -17.194131 | -115.890979 | -115.994967 | 0.778 | 9.14 | -1.96 | 9.381 | 24.083 | -19.54 | -9.337 | 35.168 | 34.156 | -14.746 | 0.003908 | 0.001073 | 0.000935 | 21,445.181 | 888.752 | 1,481.254 | 23,815.187 | 139.829 | 2.981 | 4.968 | 147.778 | 134.683 | 39.252 | 44.925 | 218.86 | -0.366117 | -0.268149 | 0.097968 | -0.317133 | 68,221.712281 | 413.778812 | -2,206.488369 | -2,193.597218 | -12.891151 | 1.221407 | 8.474986 | -2.101801 | 8.816734 | 0.003879 | 0.001067 | 0.00093 | -193.362809 | 4,741.880877 | -12,442.486684 | 5,687.539219 | -0.283811 | 0.006606 | 0.290417 |
CHEMBL100013 | conf_01 | [H]c1nc(N([H])[H])c2c([H])c(C(=O)N3C([H])([H])c4c([H])c([H])c([H])c([H])c4C([H])([H])[C@@]3([H])C(=O)N([H])c3c([H])c([H])c(-c4c([H])c([H])c([H])c([H])c4S(=O)(=O)N([H])[H])c([H])c3[H])c([H])c([H])c2c1[H] | 577.178375 | 69 | 42 | 10 | 7 | 1 | 6 | 6 | 3 | false | false | -116.455793 | -99.255524 | -17.200269 | -115.897031 | -116.001381 | -0.478 | 0.666 | -4.903 | 4.97 | 14.749 | 46.809 | 2.387 | 8.264 | 6.734 | -17.136 | 0.005604 | 0.001221 | 0.001192 | 21,514.504 | 888.752 | 1,481.254 | 23,884.51 | 139.709 | 2.981 | 4.968 | 147.658 | 136.172 | 38.524 | 44.925 | 219.621 | -0.369821 | -0.27063 | 0.099191 | -0.320225 | 68,229.305 | 413.778566 | -2,206.491972 | -2,193.597218 | -12.894754 | -0.359043 | 0.7996 | -4.312365 | 4.400541 | 0.005608 | 0.00122 | 0.001191 | -193.362796 | 5,015.742916 | -12,990.203939 | 5,961.399125 | -0.287143 | 0.004181 | 0.291324 |
CHEMBL100017 | conf_00 | [H]c1c([H])c([H])c(C([H])([H])OC(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)C([H])([H])N(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C2([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H] | 451.210721 | 62 | 33 | 8 | 10 | 2 | 3 | 5 | 2 | false | false | -97.490153 | -82.898917 | -14.591236 | -96.961003 | -97.057803 | -3.228 | -3.347 | 0.826 | 4.722 | 19.459 | 16.9 | -13.743 | 17.482 | -3.717 | -5.715 | 0.006162 | 0.002924 | 0.002252 | 18,737.393 | 888.752 | 1,481.254 | 21,107.399 | 116.211 | 2.981 | 4.968 | 124.16 | 122.613 | 36.93 | 44.191 | 203.734 | -0.389268 | -0.290582 | 0.098687 | -0.339925 | 41,951.360312 | 315.295645 | -1,509.019613 | -1,497.975425 | -11.044188 | -2.481793 | -2.545418 | 1.057598 | 3.709038 | 0.00611 | 0.00291 | 0.002237 | -144.968586 | 3,490.042674 | -8,995.724658 | 4,141.686546 | -0.319002 | 0.02603 | 0.345032 |
CHEMBL100017 | conf_01 | [H]c1c([H])c([H])c(C([H])([H])OC(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)C([H])([H])N(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C2([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H] | 451.210721 | 62 | 33 | 8 | 10 | 2 | 3 | 5 | 2 | false | false | -97.497062 | -82.898917 | -14.598145 | -96.96776 | -97.063012 | -1.563 | 1.304 | 3.609 | 4.144 | 19.95 | 21.013 | -11.203 | 7.171 | 2.248 | -8.746 | 0.008083 | 0.00252 | 0.002156 | 18,566.511 | 888.752 | 1,481.254 | 20,936.517 | 115.961 | 2.981 | 4.968 | 123.91 | 119.433 | 36.851 | 44.191 | 200.475 | -0.390617 | -0.276978 | 0.11364 | -0.333797 | 41,958.70692 | 315.31516 | -1,509.028729 | -1,497.975425 | -11.053305 | -0.891452 | 1.400334 | 3.566526 | 3.93392 | 0.008029 | 0.002509 | 0.002146 | -144.974292 | 3,517.332895 | -9,050.14252 | 4,168.814728 | -0.318641 | 0.038433 | 0.357074 |
CHEMBL100017 | conf_02 | [H]c1c([H])c([H])c(C([H])([H])OC(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)C([H])([H])N(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C2([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H] | 451.210721 | 62 | 33 | 8 | 10 | 2 | 3 | 5 | 2 | false | false | -97.488796 | -82.898917 | -14.58988 | -96.96002 | -97.058481 | -0.323 | -0.353 | -4.115 | 4.142 | -8.245 | -6.433 | -14.98 | 20.495 | 9.762 | 23.225 | 0.005806 | 0.00185 | 0.001477 | 18,874.114 | 888.752 | 1,481.254 | 21,244.12 | 116.482 | 2.981 | 4.968 | 124.431 | 125.176 | 37.862 | 44.191 | 207.229 | -0.389316 | -0.287397 | 0.101919 | -0.338356 | 41,990.711991 | 315.436593 | -1,509.015532 | -1,497.975425 | -11.040107 | -0.291499 | 0.034152 | -3.282528 | 3.295623 | 0.00579 | 0.001849 | 0.001475 | -144.967203 | 3,260.988173 | -8,537.820219 | 3,912.834138 | -0.318522 | 0.025585 | 0.344107 |
CHEMBL100020 | conf_00 | [H]c1c([H])c([H])c(C(=O)N([H])C(=S)N([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C([H])([H])N(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H] | 381.187483 | 54 | 27 | 5 | 6 | 0 | 3 | 3 | 2 | false | false | -76.992961 | -64.808091 | -12.18487 | -76.521272 | -76.603247 | 2.78 | -1.606 | 2.897 | 4.325 | 29.157 | -1.367 | -8.433 | 14.356 | 11.052 | -20.723 | 0.012666 | 0.001637 | 0.001545 | 14,311.707 | 888.752 | 1,481.254 | 16,681.713 | 92.662 | 2.981 | 4.968 | 100.611 | 91.679 | 37.164 | 43.69 | 172.532 | -0.34709 | -0.288399 | 0.058691 | -0.317601 | 33,802.572084 | 287.917301 | -1,491.069698 | -1,481.641351 | -9.428347 | 2.791788 | -1.150492 | 2.493658 | 3.916126 | 0.012544 | 0.001617 | 0.001527 | -127.799267 | 2,382.284705 | -6,765.768603 | 3,020.256388 | -0.289296 | -0.000877 | 0.28842 |
CHEMBL100020 | conf_01 | [H]c1c([H])c([H])c(C(=O)N([H])C(=S)N([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C([H])([H])N(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H] | 381.187483 | 54 | 27 | 5 | 6 | 0 | 3 | 3 | 2 | false | false | -76.989383 | -64.808091 | -12.181292 | -76.517311 | -76.598419 | 3.553 | 1.754 | -0.879 | 4.059 | 13.009 | 5.537 | -10.382 | 12.852 | 15.423 | -2.627 | 0.008192 | 0.003203 | 0.002724 | 14,223.242 | 888.752 | 1,481.254 | 16,593.249 | 92.582 | 2.981 | 4.968 | 100.531 | 90.651 | 36.367 | 43.69 | 170.707 | -0.344324 | -0.28835 | 0.055974 | -0.316337 | 33,806.74957 | 287.938677 | -1,491.068794 | -1,481.641351 | -9.427443 | 3.436584 | 1.635955 | -0.293231 | 3.817387 | 0.008147 | 0.003178 | 0.002712 | -127.801137 | 2,600.397808 | -7,202.160333 | 3,238.54391 | -0.2863 | -0.002275 | 0.284025 |
CHEMBL100020 | conf_02 | [H]c1c([H])c([H])c(C(=O)N([H])C(=S)N([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C([H])([H])N(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H] | 381.187483 | 54 | 27 | 5 | 6 | 0 | 3 | 3 | 2 | false | false | -76.987864 | -64.808091 | -12.179773 | -76.516174 | -76.598422 | 2.056 | -1.558 | -3.673 | 4.488 | 35.131 | -4.592 | -9.597 | -1.476 | -8.229 | -25.535 | 0.014938 | 0.00189 | 0.00173 | 14,393.17 | 888.752 | 1,481.254 | 16,763.176 | 92.748 | 2.981 | 4.968 | 100.697 | 92.669 | 36.746 | 43.69 | 173.105 | -0.34385 | -0.286007 | 0.057842 | -0.314929 | 33,788.946767 | 287.859101 | -1,491.060385 | -1,481.641351 | -9.419033 | 2.031787 | -1.403436 | -3.020223 | 3.901223 | 0.014592 | 0.00187 | 0.001708 | -127.802715 | 2,439.847367 | -6,880.939121 | 3,077.878289 | -0.284145 | 0.001703 | 0.285848 |
CHEMBL100029 | conf_02 | [H]c1c([H])c([H])c(-c2c(C([H])([H])C(=O)N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c3c([H])c([H])c([H])c([H])c3n2[H])c([H])c1[H] | 318.173213 | 46 | 24 | 3 | 3 | 0 | 4 | 1 | 1 | false | false | -66.142124 | -55.2951 | -10.847024 | -65.742347 | -65.813407 | 2.137 | -2.821 | -1.215 | 3.742 | 18.637 | 5.919 | -11.163 | -4.685 | 1.082 | -7.475 | 0.009194 | 0.005835 | 0.003898 | 11,346.835 | 888.752 | 1,481.254 | 13,716.841 | 76.677 | 2.981 | 4.968 | 84.626 | 71.108 | 35.3 | 43.151 | 149.559 | -0.348921 | -0.240304 | 0.108617 | -0.294613 | 24,255.083159 | 244.256587 | -997.220303 | -988.836443 | -8.38386 | 1.440278 | -2.397156 | -1.614596 | 3.229191 | 0.009157 | 0.005705 | 0.003836 | -99.386588 | 1,968.251156 | -5,261.850209 | 2,395.802299 | -0.264223 | 0.032821 | 0.297044 |
CHEMBL100029 | conf_00 | [H]c1c([H])c([H])c(-c2c(C([H])([H])C(=O)N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c3c([H])c([H])c([H])c([H])c3n2[H])c([H])c1[H] | 318.173213 | 46 | 24 | 3 | 3 | 0 | 4 | 1 | 1 | false | false | -66.150852 | -55.2951 | -10.855752 | -65.75088 | -65.820425 | -2.821 | 3.945 | -3.124 | 5.769 | 9.985 | 10.025 | -8.762 | -5.201 | 7.421 | -1.223 | 0.009691 | 0.006651 | 0.004583 | 11,114.246 | 888.752 | 1,481.254 | 13,484.252 | 76.423 | 2.981 | 4.968 | 84.372 | 68.262 | 34.957 | 43.151 | 146.369 | -0.357821 | -0.24991 | 0.107912 | -0.303866 | 24,222.603973 | 244.090758 | -997.231584 | -988.836443 | -8.395142 | -2.931929 | 3.196669 | -3.055476 | 5.305736 | 0.009539 | 0.006597 | 0.004546 | -99.393218 | 2,023.408562 | -5,371.405273 | 2,450.199024 | -0.272252 | 0.023568 | 0.29582 |
CHEMBL100029 | conf_01 | [H]c1c([H])c([H])c(-c2c(C([H])([H])C(=O)N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c3c([H])c([H])c([H])c([H])c3n2[H])c([H])c1[H] | 318.173213 | 46 | 24 | 3 | 3 | 0 | 4 | 1 | 1 | false | false | -66.148521 | -55.2951 | -10.853421 | -65.748404 | -65.817886 | -0.498 | 3.993 | -1.464 | 4.282 | 10.511 | 3.885 | -12.772 | 2.401 | -1.584 | 2.261 | 0.012747 | 0.006626 | 0.00577 | 11,148.091 | 888.752 | 1,481.254 | 13,518.097 | 76.405 | 2.981 | 4.968 | 84.354 | 68.626 | 34.46 | 43.151 | 146.236 | -0.358416 | -0.246643 | 0.111773 | -0.302529 | 24,225.839439 | 244.109175 | -997.230035 | -988.836443 | -8.393592 | -0.688364 | 3.202873 | -1.565983 | 3.631053 | 0.012515 | 0.006575 | 0.005736 | -99.398368 | 2,099.975428 | -5,524.899418 | 2,527.137443 | -0.273477 | 0.026298 | 0.299775 |
CHEMBL10003 | conf_00 | [H]c1c([H])c([H])c(C([H])([H])C([H])([H])N([H])c2nc3c([H])c([H])c([H])c([H])c3c(=O)o2)c(I)c1[H] | 392.002176 | 34 | 21 | 5 | 4 | 0 | 3 | 4 | 1 | false | false | -58.723087 | -50.33451 | -8.388577 | -58.451773 | -58.516729 | -1.25 | -6.057 | 0.379 | 6.197 | 0.149 | 0.877 | -19.536 | 4.367 | 3.777 | 19.387 | 0.013324 | 0.006522 | 0.005893 | 9,529.978 | 888.752 | 1,481.254 | 11,899.984 | 63.835 | 2.981 | 4.968 | 71.784 | 58.531 | 34.41 | 43.772 | 136.713 | -0.385447 | -0.275872 | 0.109575 | -0.33066 | 19,617.456988 | 224.136805 | -1,174.384865 | -1,168.056619 | -6.328246 | -1.471715 | -3.752185 | -0.292636 | 4.041098 | 0.01208 | 0.005494 | 0.004869 | -100.178078 | 1,982.835554 | -5,651.764693 | 2,594.755941 | -0.285153 | 0.013445 | 0.298598 |
CHEMBL10003 | conf_01 | [H]c1c([H])c([H])c(C([H])([H])C([H])([H])N([H])c2nc3c([H])c([H])c([H])c([H])c3c(=O)o2)c(I)c1[H] | 392.002176 | 34 | 21 | 5 | 4 | 0 | 3 | 4 | 1 | false | false | -58.716733 | -50.33451 | -8.382223 | -58.445464 | -58.512187 | -2.887 | -1.428 | 4.771 | 5.757 | -7.914 | -3.568 | 9.612 | 3.701 | 0.922 | -1.698 | 0.015691 | 0.003046 | 0.00258 | 9,752.632 | 888.752 | 1,481.254 | 12,122.638 | 64.205 | 2.981 | 4.968 | 72.154 | 60.834 | 35.825 | 43.772 | 140.43 | -0.388247 | -0.275948 | 0.112299 | -0.332098 | 19,611.532575 | 224.10588 | -1,174.38373 | -1,168.056619 | -6.327111 | -2.510416 | -0.770837 | 2.46872 | 3.604297 | 0.013516 | 0.002718 | 0.002286 | -100.16179 | 1,745.863682 | -5,177.239496 | 2,357.177963 | -0.296176 | 0.009526 | 0.305702 |
CHEMBL10003 | conf_02 | [H]c1c([H])c([H])c(C([H])([H])C([H])([H])N([H])c2nc3c([H])c([H])c([H])c([H])c3c(=O)o2)c(I)c1[H] | 392.002176 | 34 | 21 | 5 | 4 | 0 | 3 | 4 | 1 | false | false | -58.717232 | -50.33451 | -8.382722 | -58.446006 | -58.512754 | -1.332 | -1.479 | 1.065 | 2.259 | 18.683 | -18.972 | -14.001 | -12.737 | -14.502 | -4.682 | 0.017176 | 0.002923 | 0.0026 | 9,720.453 | 888.752 | 1,481.254 | 12,090.459 | 64.109 | 2.981 | 4.968 | 72.058 | 60.942 | 35.769 | 43.772 | 140.483 | -0.387936 | -0.275778 | 0.112158 | -0.331857 | 19,605.565906 | 224.069742 | -1,174.384549 | -1,168.056619 | -6.32793 | -1.355576 | -1.898643 | -0.300445 | 2.352169 | 0.016521 | 0.002587 | 0.002325 | -100.162992 | 1,755.867532 | -5,197.141624 | 2,367.077208 | -0.29445 | 0.010874 | 0.305324 |
CHEMBL100031 | conf_00 | [H]c1c([H])c([H])c(N2C([H])([H])C([H])([H])N(C([H])([H])c3nnc4nc(N([H])[H])nc(N([H])[H])c4n3)C([H])([H])C2([H])[H])c([H])c1[H] | 337.176342 | 44 | 25 | 9 | 5 | 0 | 4 | 9 | 2 | false | false | -70.265618 | -59.621332 | -10.644286 | -69.897455 | -69.970578 | 4.427 | -4.023 | -1.482 | 6.163 | 18.075 | -6.293 | -8.942 | 12.813 | -2.736 | -9.133 | 0.015622 | 0.003642 | 0.003377 | 12,160.832 | 888.752 | 1,481.254 | 14,530.838 | 80.714 | 2.981 | 4.968 | 88.663 | 75.192 | 35.384 | 43.323 | 153.899 | -0.328885 | -0.307294 | 0.021591 | -0.318089 | 23,583.788924 | 237.988269 | -1,112.723021 | -1,105.018704 | -7.704317 | 4.338877 | -3.856202 | -1.117755 | 5.911474 | 0.015356 | 0.003569 | 0.003302 | -107.746079 | 2,153.64318 | -5,789.620521 | 2,631.03654 | -0.253953 | -0.026702 | 0.227251 |
CHEMBL100031 | conf_01 | [H]c1c([H])c([H])c(N2C([H])([H])C([H])([H])N(C([H])([H])c3nnc4nc(N([H])[H])nc(N([H])[H])c4n3)C([H])([H])C2([H])[H])c([H])c1[H] | 337.176342 | 44 | 25 | 9 | 5 | 0 | 4 | 9 | 2 | false | false | -70.261265 | -59.621332 | -10.639933 | -69.893461 | -69.967174 | -1.042 | -3.98 | 3.017 | 5.102 | 1.971 | -22.37 | -5.992 | 25.282 | 1.679 | 4.021 | 0.013312 | 0.004793 | 0.003816 | 12,306.479 | 888.752 | 1,481.254 | 14,676.486 | 81.041 | 2.981 | 4.968 | 88.99 | 76.669 | 35.149 | 43.323 | 155.141 | -0.333251 | -0.308361 | 0.02489 | -0.320776 | 23,596.261072 | 238.055993 | -1,112.718108 | -1,105.018704 | -7.699404 | -0.892364 | -3.514214 | 2.841783 | 4.606706 | 0.01324 | 0.004645 | 0.003726 | -107.746304 | 2,205.145904 | -5,891.769719 | 2,681.690333 | -0.259763 | -0.02809 | 0.231673 |
CHEMBL100031 | conf_02 | [H]c1c([H])c([H])c(N2C([H])([H])C([H])([H])N(C([H])([H])c3nnc4nc(N([H])[H])nc(N([H])[H])c4n3)C([H])([H])C2([H])[H])c([H])c1[H] | 337.176342 | 44 | 25 | 9 | 5 | 0 | 4 | 9 | 2 | false | false | -70.268958 | -59.621332 | -10.647626 | -69.901798 | -69.975161 | 0.313 | -3.66 | 3.645 | 5.175 | -4.394 | -14.335 | -0.565 | 29.53 | 4.591 | 4.959 | 0.019116 | 0.002782 | 0.002593 | 12,223.396 | 888.752 | 1,481.254 | 14,593.403 | 80.874 | 2.981 | 4.968 | 88.823 | 75.369 | 35.714 | 43.323 | 154.406 | -0.335124 | -0.307053 | 0.028071 | -0.321089 | 23,612.487952 | 238.131388 | -1,112.731897 | -1,105.018704 | -7.713193 | 0.032331 | -3.477329 | 3.429607 | 4.884165 | 0.019052 | 0.002714 | 0.002534 | -107.734452 | 2,073.92121 | -5,629.517963 | 2,550.63169 | -0.272098 | -0.025302 | 0.246795 |
CHEMBL100033 | conf_00 | [H]OC(=O)[C@@]1([H])N(C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(/C([H])=C([H])/C(=C(\[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[H])N([H])C(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)O[H])C1([H])[H] | 514.267902 | 75 | 37 | 9 | 17 | 6 | 2 | 7 | 3 | false | false | -113.702402 | -96.74954 | -16.952862 | -113.048158 | -113.159616 | -0.76 | 4.008 | 2.862 | 4.983 | -3.034 | -0.108 | 6.855 | -8.625 | 10.12 | -3.821 | 0.005235 | 0.001873 | 0.001682 | 23,387.366 | 888.752 | 1,481.254 | 25,757.373 | 141.687 | 2.981 | 4.968 | 149.636 | 152.178 | 37.824 | 44.581 | 234.584 | -0.370411 | -0.248656 | 0.121755 | -0.309534 | 54,994.922622 | 356.29045 | -1,724.234901 | -1,711.3231 | -12.911801 | -0.950493 | 3.919059 | 2.381025 | 4.683134 | 0.005152 | 0.001851 | 0.001656 | -165.451141 | 4,326.031182 | -10,958.407566 | 5,073.668833 | -0.288369 | 0.0367 | 0.325069 |
CHEMBL100033 | conf_01 | [H]OC(=O)[C@@]1([H])N(C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(/C([H])=C([H])/C(=C(\[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[H])N([H])C(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)O[H])C1([H])[H] | 514.267902 | 75 | 37 | 9 | 17 | 6 | 2 | 7 | 3 | false | false | -113.696079 | -96.74954 | -16.946539 | -113.042242 | -113.155377 | 2.303 | 2.135 | 6.85 | 7.535 | -12.482 | 3.814 | 9.81 | -14.598 | -1.69 | 2.671 | 0.005871 | 0.001537 | 0.001318 | 23,544.866 | 888.752 | 1,481.254 | 25,914.872 | 141.978 | 2.981 | 4.968 | 149.927 | 155.383 | 38.148 | 44.581 | 238.112 | -0.373333 | -0.252179 | 0.121154 | -0.312756 | 54,988.538695 | 356.264014 | -1,724.224757 | -1,711.3231 | -12.901657 | 1.800348 | 2.341413 | 6.462631 | 7.105566 | 0.005849 | 0.001517 | 0.001304 | -165.445977 | 4,203.771739 | -10,712.866032 | 4,950.388002 | -0.295231 | 0.030288 | 0.325519 |
CHEMBL100033 | conf_02 | [H]OC(=O)[C@@]1([H])N(C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(/C([H])=C([H])/C(=C(\[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[H])N([H])C(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)O[H])C1([H])[H] | 514.267902 | 75 | 37 | 9 | 17 | 6 | 2 | 7 | 3 | false | false | -113.696002 | -96.74954 | -16.946461 | -113.042114 | -113.155919 | 2.986 | 4.064 | 5.614 | 7.548 | -11.776 | 7.04 | 4.885 | -16.67 | -0.082 | 6.891 | 0.00592 | 0.00151 | 0.00131 | 23,606.564 | 888.752 | 1,481.254 | 25,976.57 | 142.007 | 2.981 | 4.968 | 149.956 | 156.779 | 38.164 | 44.581 | 239.524 | -0.373399 | -0.253523 | 0.119876 | -0.313461 | 54,994.47159 | 356.28612 | -1,724.224016 | -1,711.3231 | -12.900916 | 2.47329 | 4.249483 | 5.093729 | 7.079643 | 0.005888 | 0.00149 | 0.001295 | -165.448426 | 4,196.618744 | -10,698.512569 | 4,943.190546 | -0.294652 | 0.028873 | 0.323525 |
CHEMBL100034 | conf_00 | [H]O[C@]([H])(C([H])([H])N(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)c1nc2c([H])c([H])c([H])c([H])c2c([H])c1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 604.337319 | 88 | 44 | 11 | 20 | 3 | 3 | 6 | 5 | false | false | -131.087871 | -110.965002 | -20.122869 | -130.31656 | -130.435825 | 0.6 | -4.425 | -0.643 | 4.512 | 35.144 | -2.03 | -20.676 | -20.326 | -3.494 | -14.468 | 0.003777 | 0.001559 | 0.001305 | 26,127.646 | 888.752 | 1,481.254 | 28,497.652 | 164.207 | 2.981 | 4.968 | 172.156 | 167.368 | 38.583 | 45.062 | 251.013 | -0.36893 | -0.293995 | 0.074936 | -0.331462 | 79,251.429509 | 431.976261 | -1,986.754702 | -1,971.464862 | -15.28984 | 1.552856 | -4.277604 | -0.829989 | 4.625813 | 0.003768 | 0.001523 | 0.001281 | -192.823145 | 5,764.481538 | -14,180.700168 | 6,622.385712 | -0.299638 | -0.01824 | 0.281398 |
CHEMBL100034 | conf_01 | [H]O[C@]([H])(C([H])([H])N(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)c1nc2c([H])c([H])c([H])c([H])c2c([H])c1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 604.337319 | 88 | 44 | 11 | 20 | 3 | 3 | 6 | 5 | false | false | -131.077856 | -110.965002 | -20.112855 | -130.306921 | -130.427882 | 2.562 | -1.319 | 1.779 | 3.388 | 45.722 | 16.373 | -24.362 | -5.434 | -2.435 | -21.36 | 0.003888 | 0.001169 | 0.001087 | 26,444.802 | 888.752 | 1,481.254 | 28,814.809 | 164.819 | 2.981 | 4.968 | 172.768 | 170.499 | 39.022 | 45.062 | 254.583 | -0.37285 | -0.294791 | 0.078058 | -0.333821 | 79,246.690922 | 432.001093 | -1,986.749535 | -1,971.464862 | -15.284673 | 3.303662 | -0.592289 | 1.698595 | 3.761677 | 0.003875 | 0.001144 | 0.001065 | -192.798578 | 5,504.164102 | -13,659.581514 | 6,361.557809 | -0.310395 | -0.017973 | 0.292422 |
CHEMBL100034 | conf_02 | [H]O[C@]([H])(C([H])([H])N(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)c1nc2c([H])c([H])c([H])c([H])c2c([H])c1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 604.337319 | 88 | 44 | 11 | 20 | 3 | 3 | 6 | 5 | false | false | -131.0777 | -110.965002 | -20.112699 | -130.307531 | -130.429987 | 6.842 | -0.691 | 5.233 | 8.641 | -11.596 | 12.819 | -2.797 | -29.475 | 7.347 | 14.392 | 0.003238 | 0.00159 | 0.001308 | 26,871.701 | 888.752 | 1,481.254 | 29,241.708 | 166.128 | 2.981 | 4.968 | 174.077 | 173.954 | 38.714 | 45.062 | 257.729 | -0.348389 | -0.296671 | 0.051718 | -0.32253 | 79,339.717077 | 432.269633 | -1,986.745143 | -1,971.464862 | -15.280281 | 6.982357 | -0.382764 | 4.826299 | 8.496645 | 0.003231 | 0.001569 | 0.001293 | -192.807455 | 5,653.352135 | -13,958.628874 | 6,511.42948 | -0.28545 | -0.019328 | 0.266122 |
CHEMBL100035 | conf_00 | [H]ON([H])C(=O)/C(=C(\[H])c1c([H])c([H])c(N([H])S(=O)(=O)c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H])C([H])([H])[H] | 332.083078 | 39 | 23 | 7 | 7 | 0 | 2 | 4 | 3 | false | false | -67.696635 | -58.416999 | -9.279636 | -67.383921 | -67.458518 | -3.182 | -4.435 | 3.746 | 6.621 | -14.55 | 28.837 | -0.116 | 15.901 | 3.727 | 14.666 | 0.017382 | 0.002983 | 0.002719 | 12,437.129 | 888.752 | 1,481.254 | 14,807.135 | 79.285 | 2.981 | 4.968 | 87.234 | 78.033 | 35.692 | 43.279 | 157.003 | -0.381235 | -0.275219 | 0.106017 | -0.328227 | 21,382.050307 | 230.803035 | -1,426.586418 | -1,419.732956 | -6.853462 | -3.14038 | -3.849086 | 3.246274 | 5.934285 | 0.017028 | 0.002968 | 0.00271 | -116.283713 | 1,974.977836 | -5,872.802568 | 2,587.548786 | -0.295497 | 0.006381 | 0.301878 |
CHEMBL100035 | conf_01 | [H]ON([H])C(=O)/C(=C(\[H])c1c([H])c([H])c(N([H])S(=O)(=O)c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H])C([H])([H])[H] | 332.083078 | 39 | 23 | 7 | 7 | 0 | 2 | 4 | 3 | false | false | -67.697527 | -58.416999 | -9.280528 | -67.384569 | -67.458985 | -1.398 | -0.724 | -3.106 | 3.482 | -8.644 | 31.816 | 2.188 | 26.621 | -18.662 | 6.456 | 0.016764 | 0.003453 | 0.003169 | 12,349.899 | 888.752 | 1,481.254 | 14,719.905 | 78.992 | 2.981 | 4.968 | 86.941 | 77.911 | 35.43 | 43.279 | 156.62 | -0.383626 | -0.278848 | 0.104778 | -0.331237 | 21,367.544584 | 230.739058 | -1,426.589082 | -1,419.732956 | -6.856126 | -1.280575 | -0.387761 | -2.829663 | 3.130052 | 0.016468 | 0.003435 | 0.003143 | -116.286676 | 2,018.205744 | -5,959.081176 | 2,630.600977 | -0.298958 | 0.001156 | 0.300114 |
CHEMBL100035 | conf_02 | [H]ON([H])C(=O)/C(=C(\[H])c1c([H])c([H])c(N([H])S(=O)(=O)c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H])C([H])([H])[H] | 332.083078 | 39 | 23 | 7 | 7 | 0 | 2 | 4 | 3 | false | false | -67.695153 | -58.416999 | -9.278154 | -67.382476 | -67.457323 | -2.702 | -0.646 | -4.509 | 5.296 | -15.867 | 34.94 | 9.067 | 9.275 | -12.452 | 6.8 | 0.016723 | 0.003158 | 0.002835 | 12,493.368 | 888.752 | 1,481.254 | 14,863.374 | 79.323 | 2.981 | 4.968 | 87.272 | 78.619 | 35.632 | 43.279 | 157.53 | -0.38202 | -0.274596 | 0.107425 | -0.328308 | 21,384.765344 | 230.81736 | -1,426.584631 | -1,419.732956 | -6.851676 | -2.59393 | -0.324308 | -3.868615 | 4.669029 | 0.016258 | 0.003149 | 0.002816 | -116.282574 | 1,985.714156 | -5,894.282834 | 2,598.293576 | -0.295774 | 0.008417 | 0.304191 |
CHEMBL100039 | conf_01 | [H]O[C@]([H])(C([H])([H])N(C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 597.352634 | 90 | 43 | 11 | 18 | 3 | 2 | 6 | 5 | false | false | -131.64178 | -111.513936 | -20.127843 | -130.844123 | -130.968107 | -2.526 | -3.352 | 2.633 | 4.955 | 17.015 | -1.525 | -5.492 | 18.299 | 16.285 | -11.523 | 0.003292 | 0.002128 | 0.001813 | 27,398.519 | 888.752 | 1,481.254 | 29,768.525 | 169.339 | 2.981 | 4.968 | 177.288 | 177.835 | 38.084 | 45.027 | 260.946 | -0.375927 | -0.228931 | 0.146996 | -0.302429 | 77,645.673561 | 424.57921 | -1,970.950851 | -1,955.628503 | -15.322347 | -1.977029 | -2.803863 | 2.723402 | 4.380321 | 0.003264 | 0.002109 | 0.001807 | -190.939871 | 5,884.621078 | -14,400.814723 | 6,736.284925 | -0.304635 | 0.05482 | 0.359456 |
CHEMBL100039 | conf_02 | [H]O[C@]([H])(C([H])([H])N(C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 597.352634 | 90 | 43 | 11 | 18 | 3 | 2 | 6 | 5 | false | false | -131.642506 | -111.513936 | -20.128569 | -130.845187 | -130.969001 | 6.806 | -0.008 | 3.096 | 7.478 | 3.552 | 16.041 | -2.484 | -14.5 | -2.803 | -1.068 | 0.003895 | 0.001409 | 0.001175 | 27,117.62 | 888.752 | 1,481.254 | 29,487.626 | 168.01 | 2.981 | 4.968 | 175.959 | 176.804 | 38.757 | 45.027 | 260.588 | -0.356439 | -0.24298 | 0.113459 | -0.29971 | 77,747.462928 | 424.854207 | -1,970.9569 | -1,955.628503 | -15.328397 | 6.793062 | 0.18669 | 2.901656 | 7.389191 | 0.00385 | 0.001397 | 0.001163 | -190.940471 | 5,511.890801 | -13,655.361594 | 6,363.545969 | -0.293964 | 0.049929 | 0.343892 |
CHEMBL100039 | conf_00 | [H]O[C@]([H])(C([H])([H])N(C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 597.352634 | 90 | 43 | 11 | 18 | 3 | 2 | 6 | 5 | false | false | -131.642793 | -111.513936 | -20.128857 | -130.845511 | -130.96828 | 6.923 | -0.076 | 3.124 | 7.597 | 3.113 | 17.151 | -1.769 | -13.257 | -1.997 | -1.344 | 0.003851 | 0.001373 | 0.001152 | 27,067.337 | 888.752 | 1,481.254 | 29,437.343 | 167.978 | 2.981 | 4.968 | 175.928 | 174.548 | 38.814 | 45.027 | 258.389 | -0.356254 | -0.242921 | 0.113333 | -0.299587 | 77,745.904012 | 424.849318 | -1,970.956693 | -1,955.628503 | -15.32819 | 6.91847 | 0.118156 | 2.954353 | 7.523789 | 0.003811 | 0.001361 | 0.00114 | -190.93992 | 5,488.659003 | -13,608.950266 | 6,340.365808 | -0.293565 | 0.049596 | 0.343162 |
CHEMBL10004 | conf_00 | [H]Oc1nc2c([H])c([H])c(-c3sc4c([H])c([H])c([H])c([H])c4c3[H])c([H])c2c(O[H])c1C(=O)N([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])n2nnnc2[H])c([H])c1[H] | 594.204924 | 73 | 43 | 11 | 14 | 0 | 6 | 10 | 3 | false | false | -120.92636 | -103.041796 | -17.884564 | -120.32528 | -120.431459 | 6.262 | -1.698 | 1.07 | 6.577 | 27.042 | -4.914 | -21.011 | -4.859 | -8.265 | -6.031 | 0.006527 | 0.000978 | 0.00092 | 21,921.392 | 888.752 | 1,481.254 | 24,291.399 | 141.335 | 2.981 | 4.968 | 149.284 | 139.608 | 38.851 | 45.012 | 223.471 | -0.365139 | -0.274796 | 0.090343 | -0.319968 | 71,393.583443 | 419.275504 | -2,263.029418 | -2,249.627113 | -13.402305 | 6.945627 | -0.970813 | 0.860087 | 7.065689 | 0.006401 | 0.000958 | 0.0009 | -198.697767 | 5,148.907462 | -13,333.457806 | 6,120.291499 | -0.268971 | 0.001995 | 0.270966 |
CHEMBL10004 | conf_01 | [H]Oc1nc2c([H])c([H])c(-c3sc4c([H])c([H])c([H])c([H])c4c3[H])c([H])c2c(O[H])c1C(=O)N([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])n2nnnc2[H])c([H])c1[H] | 594.204924 | 73 | 43 | 11 | 14 | 0 | 6 | 10 | 3 | false | false | -120.921478 | -103.041796 | -17.879682 | -120.320384 | -120.42613 | 2.933 | -6.911 | -3.54 | 8.301 | -7.597 | 2.179 | -17.893 | 10.277 | 9.335 | 25.49 | 0.004494 | 0.001594 | 0.001334 | 22,078.985 | 888.752 | 1,481.254 | 24,448.991 | 142.325 | 2.981 | 4.968 | 150.274 | 139.183 | 38.367 | 45.012 | 222.562 | -0.370263 | -0.277253 | 0.09301 | -0.323758 | 71,418.887501 | 419.364016 | -2,263.014928 | -2,249.627113 | -13.387815 | 2.512305 | -6.065103 | -2.988092 | 7.212895 | 0.004292 | 0.001593 | 0.001316 | -198.698219 | 5,389.2167 | -13,814.269759 | 6,360.812033 | -0.274483 | -0.001271 | 0.273211 |
CHEMBL10004 | conf_02 | [H]Oc1nc2c([H])c([H])c(-c3sc4c([H])c([H])c([H])c([H])c4c3[H])c([H])c2c(O[H])c1C(=O)N([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])n2nnnc2[H])c([H])c1[H] | 594.204924 | 73 | 43 | 11 | 14 | 0 | 6 | 10 | 3 | false | false | -120.919692 | -103.041796 | -17.877896 | -120.318825 | -120.42763 | 0.422 | -5.154 | 1.426 | 5.365 | -0.702 | -63.587 | -9.589 | -28.585 | 0.511 | 10.29 | 0.007218 | 0.000519 | 0.000513 | 22,191.716 | 888.752 | 1,481.254 | 24,561.722 | 141.424 | 2.981 | 4.968 | 149.373 | 144.027 | 39.96 | 45.012 | 228.999 | -0.365496 | -0.279668 | 0.085828 | -0.322582 | 71,388.452207 | 419.274693 | -2,263.019822 | -2,249.627113 | -13.392709 | 0.803727 | -5.191679 | 0.73102 | 5.30414 | 0.007181 | 0.000513 | 0.000507 | -198.687719 | 4,523.174187 | -12,081.509741 | 5,494.059975 | -0.275757 | -0.003806 | 0.271951 |
CHEMBL100040 | conf_02 | [H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])S[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])C(=O)C(F)(F)F)C([H])([H])S(=O)(=O)c1c([H])c([H])c(F)c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 730.24819 | 91 | 49 | 16 | 13 | 6 | 4 | 8 | 4 | false | false | -153.686186 | -133.504268 | -20.181918 | -152.924015 | -153.056713 | 0.981 | 0.745 | -0.457 | 1.313 | -3.248 | -9.886 | -2.963 | -16.603 | -26.639 | 6.211 | 0.002796 | 0.000967 | 0.00089 | 29,793.01 | 888.752 | 1,481.254 | 32,163.017 | 183.783 | 2.981 | 4.968 | 191.732 | 193.924 | 39.737 | 45.626 | 279.287 | -0.34148 | -0.282637 | 0.058843 | -0.312059 | 93,467.778644 | 464.576983 | -3,146.271106 | -3,130.793465 | -15.477642 | 0.772988 | 1.608894 | 0.93542 | 2.015208 | 0.002781 | 0.000927 | 0.000857 | -256.17809 | 7,446.667597 | -19,148.590703 | 8,811.929503 | -0.284477 | 0.011546 | 0.296023 |
CHEMBL100040 | conf_00 | [H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])S[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])C(=O)C(F)(F)F)C([H])([H])S(=O)(=O)c1c([H])c([H])c(F)c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 730.24819 | 91 | 49 | 16 | 13 | 6 | 4 | 8 | 4 | false | false | -153.683501 | -133.504268 | -20.179232 | -152.921238 | -153.053667 | -4.211 | -3.436 | 0.241 | 5.442 | 1.437 | -2.448 | -3.71 | -22.146 | -8.314 | 2.272 | 0.002923 | 0.000804 | 0.000751 | 29,835.562 | 888.752 | 1,481.254 | 32,205.568 | 183.825 | 2.981 | 4.968 | 191.774 | 193.05 | 40.044 | 45.626 | 278.721 | -0.344799 | -0.27584 | 0.068958 | -0.310319 | 93,454.81284 | 464.548494 | -3,146.265261 | -3,130.793465 | -15.471796 | -3.634118 | -1.600655 | 0.959432 | 4.085269 | 0.0029 | 0.000767 | 0.000717 | -256.173735 | 7,236.121977 | -18,728.24031 | 8,602.122117 | -0.287182 | 0.017993 | 0.305175 |
CHEMBL100040 | conf_01 | [H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])S[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])C(=O)C(F)(F)F)C([H])([H])S(=O)(=O)c1c([H])c([H])c(F)c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 730.24819 | 91 | 49 | 16 | 13 | 6 | 4 | 8 | 4 | false | false | -153.683899 | -133.504268 | -20.17963 | -152.921626 | -153.054098 | -1.37 | 3.568 | -2.953 | 4.83 | -12.971 | -2.594 | 26.291 | -10.975 | -7.151 | -13.32 | 0.002436 | 0.000901 | 0.000801 | 29,906.565 | 888.752 | 1,481.254 | 32,276.571 | 183.721 | 2.981 | 4.968 | 191.67 | 193.136 | 40.049 | 45.626 | 278.81 | -0.354469 | -0.276252 | 0.078217 | -0.31536 | 93,495.040429 | 464.653407 | -3,146.270503 | -3,130.793465 | -15.477038 | -1.460258 | 2.227433 | -1.671098 | 3.144261 | 0.002413 | 0.000864 | 0.000769 | -256.170441 | 7,243.658797 | -18,742.139726 | 8,608.475725 | -0.293431 | 0.018044 | 0.311476 |
CHEMBL100044 | conf_00 | [H]OC(=O)[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(S[H])C([H])([H])[H])C([H])([H])C([H])([H])c3c([H])c([H])c([H])c(c32)C1([H])[H] | 334.098728 | 41 | 23 | 7 | 5 | 3 | 3 | 5 | 3 | false | false | -68.879744 | -59.203965 | -9.675779 | -68.541846 | -68.614497 | -4.407 | -0.92 | -2.572 | 5.185 | 3.881 | 1.179 | 17.646 | 0.688 | -0.094 | -21.527 | 0.011574 | 0.006454 | 0.005446 | 12,023.86 | 888.752 | 1,481.254 | 14,393.866 | 77.417 | 2.981 | 4.968 | 85.366 | 74.97 | 34.639 | 43.297 | 152.906 | -0.372282 | -0.261309 | 0.110973 | -0.316795 | 20,709.206919 | 221.22295 | -1,428.019437 | -1,420.737941 | -7.281496 | -3.765312 | -1.188667 | -2.606231 | 4.731062 | 0.011454 | 0.006459 | 0.005423 | -116.710077 | 2,209.54901 | -6,346.474654 | 2,825.652958 | -0.298032 | 0.042789 | 0.340821 |
CHEMBL100044 | conf_01 | [H]OC(=O)[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(S[H])C([H])([H])[H])C([H])([H])C([H])([H])c3c([H])c([H])c([H])c(c32)C1([H])[H] | 334.098728 | 41 | 23 | 7 | 5 | 3 | 3 | 5 | 3 | false | false | -68.874716 | -59.203965 | -9.670752 | -68.536434 | -68.607366 | -0.943 | 4.033 | -3.04 | 5.138 | 12.349 | 10.72 | -2.167 | -3.698 | 18.174 | -10.181 | 0.014701 | 0.007182 | 0.006272 | 11,692.38 | 888.752 | 1,481.254 | 14,062.386 | 77.062 | 2.981 | 4.968 | 85.011 | 71.838 | 34.155 | 43.297 | 149.289 | -0.363889 | -0.246777 | 0.117112 | -0.305333 | 20,734.946653 | 221.356849 | -1,428.006893 | -1,420.737941 | -7.268952 | -0.119391 | 2.990752 | -1.934648 | 3.563946 | 0.014246 | 0.007033 | 0.006183 | -116.713296 | 2,307.528563 | -6,543.4649 | 2,924.682519 | -0.28599 | 0.047086 | 0.333076 |
CHEMBL100044 | conf_02 | [H]OC(=O)[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(S[H])C([H])([H])[H])C([H])([H])C([H])([H])c3c([H])c([H])c([H])c(c32)C1([H])[H] | 334.098728 | 41 | 23 | 7 | 5 | 3 | 3 | 5 | 3 | false | false | -68.879812 | -59.203965 | -9.675847 | -68.541909 | -68.614582 | -4.265 | -0.994 | -2.524 | 5.055 | 3.825 | 0.897 | 17.606 | 1.041 | -0.199 | -21.43 | 0.011416 | 0.006611 | 0.005544 | 12,030.28 | 888.752 | 1,481.254 | 14,400.287 | 77.431 | 2.981 | 4.968 | 85.38 | 75.044 | 34.611 | 43.297 | 152.951 | -0.372297 | -0.261128 | 0.111168 | -0.316713 | 20,710.911902 | 221.232355 | -1,428.019468 | -1,420.737941 | -7.281527 | -3.66848 | -1.241605 | -2.563076 | 4.64421 | 0.011297 | 0.006616 | 0.00552 | -116.710871 | 2,215.480518 | -6,358.340616 | 2,831.588398 | -0.298018 | 0.042971 | 0.340989 |
CHEMBL100045 | conf_01 | [H]c1c([H])c([H])c(C2(c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C3=C(C([H])([H])OC([H])([H])[H])N([H])C(C([H])([H])C([H])([H])[H])=C(C(=O)N([H])[H])[C@@]3([H])c3c([H])c([H])c([N+](=O)[O-])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H] | 637.326419 | 90 | 47 | 10 | 15 | 1 | 5 | 7 | 3 | false | false | -136.048729 | -115.13888 | -20.909849 | -135.269996 | -135.391251 | -6.186 | -2.46 | -1.23 | 6.771 | 6.117 | -10.279 | -26.502 | 15.406 | 17.838 | 20.386 | 0.003237 | 0.00152 | 0.00146 | 26,660.11 | 888.752 | 1,481.254 | 29,030.116 | 168.351 | 2.981 | 4.968 | 176.3 | 171.331 | 38.65 | 45.22 | 255.202 | -0.342541 | -0.323918 | 0.018623 | -0.333229 | 88,796.558098 | 461.34937 | -2,083.50904 | -2,067.63235 | -15.876689 | -4.99488 | -1.838522 | -1.102916 | 5.435569 | 0.003222 | 0.001521 | 0.001458 | -202.731592 | 6,259.791487 | -15,296.728764 | 7,156.258819 | -0.276873 | -0.03134 | 0.245533 |
CHEMBL100045 | conf_00 | [H]c1c([H])c([H])c(C2(c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C3=C(C([H])([H])OC([H])([H])[H])N([H])C(C([H])([H])C([H])([H])[H])=C(C(=O)N([H])[H])[C@@]3([H])c3c([H])c([H])c([N+](=O)[O-])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H] | 637.326419 | 90 | 47 | 10 | 15 | 1 | 5 | 7 | 3 | false | false | -136.040638 | -115.13888 | -20.901758 | -135.262339 | -135.383511 | -5.472 | -7.709 | -2.397 | 9.753 | 46.59 | 8.145 | -48.974 | 2.027 | -20.67 | 2.384 | 0.002806 | 0.00188 | 0.001659 | 26,831.104 | 888.752 | 1,481.254 | 29,201.11 | 169.126 | 2.981 | 4.968 | 177.075 | 171.354 | 38.453 | 45.22 | 255.028 | -0.336163 | -0.311103 | 0.025059 | -0.323633 | 88,864.965534 | 461.535889 | -2,083.501564 | -2,067.63235 | -15.869213 | -4.954209 | -6.439898 | -1.854585 | 8.334024 | 0.002798 | 0.001876 | 0.001652 | -202.730188 | 6,387.299863 | -15,552.45239 | 7,284.485496 | -0.269435 | -0.018681 | 0.250754 |
CHEMBL100045 | conf_02 | [H]c1c([H])c([H])c(C2(c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C3=C(C([H])([H])OC([H])([H])[H])N([H])C(C([H])([H])C([H])([H])[H])=C(C(=O)N([H])[H])[C@@]3([H])c3c([H])c([H])c([N+](=O)[O-])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H] | 637.326419 | 90 | 47 | 10 | 15 | 1 | 5 | 7 | 3 | false | false | -136.055339 | -115.13888 | -20.916459 | -135.277119 | -135.397765 | -2.786 | -7.721 | 4.107 | 9.179 | -9.55 | -6.768 | -4.664 | -7.922 | -0.27 | 14.214 | 0.003024 | 0.001988 | 0.001701 | 26,666.596 | 888.752 | 1,481.254 | 29,036.602 | 168.22 | 2.981 | 4.968 | 176.169 | 170.401 | 38.299 | 45.22 | 253.921 | -0.364265 | -0.311353 | 0.052913 | -0.337809 | 88,838.702435 | 461.457991 | -2,083.525361 | -2,067.63235 | -15.893011 | -1.841133 | -6.885931 | 3.877666 | 8.114315 | 0.002989 | 0.001982 | 0.001693 | -202.73424 | 6,498.775179 | -15,775.03041 | 7,395.572227 | -0.283335 | -0.013614 | 0.269721 |
CHEMBL100048 | conf_01 | [H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])S[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)O[C@@]1([H])C([H])([H])C([H])([H])S(=O)(=O)C1([H])[H])C([H])([H])Sc1c([H])c([H])c([H])c([H])c1[H] | 599.215749 | 80 | 39 | 12 | 10 | 6 | 4 | 9 | 3 | false | false | -121.72805 | -104.41428 | -17.31377 | -121.033609 | -121.147041 | -0.663 | 0.259 | -7.2 | 7.236 | -33.086 | -4.945 | 36.404 | -9.657 | -22.178 | -3.317 | 0.004675 | 0.001522 | 0.001362 | 24,183.44 | 888.752 | 1,481.254 | 26,553.446 | 151.579 | 2.981 | 4.968 | 159.528 | 155.348 | 38.352 | 45.038 | 238.738 | -0.357837 | -0.24645 | 0.111387 | -0.302144 | 71,092.702621 | 405.776445 | -2,861.659183 | -2,848.494002 | -13.165181 | -1.352733 | 0.201014 | -7.061463 | 7.192673 | 0.004676 | 0.001515 | 0.001358 | -217.656393 | 5,654.678922 | -15,181.471427 | 6,882.879668 | -0.299145 | 0.040525 | 0.33967 |
CHEMBL100048 | conf_00 | [H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])S[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)O[C@@]1([H])C([H])([H])C([H])([H])S(=O)(=O)C1([H])[H])C([H])([H])Sc1c([H])c([H])c([H])c([H])c1[H] | 599.215749 | 80 | 39 | 12 | 10 | 6 | 4 | 9 | 3 | false | false | -121.724967 | -104.41428 | -17.310687 | -121.030956 | -121.143724 | -2.564 | 7.325 | -0.432 | 7.773 | 19.946 | 9.875 | -14.444 | -13.654 | -32.432 | -5.502 | 0.002756 | 0.001964 | 0.001358 | 24,063.491 | 888.752 | 1,481.254 | 26,433.498 | 151.291 | 2.981 | 4.968 | 159.24 | 153.676 | 38.627 | 45.038 | 237.341 | -0.357921 | -0.243581 | 0.114341 | -0.300751 | 71,136.708002 | 405.876732 | -2,861.655375 | -2,848.494002 | -13.161373 | -2.160282 | 6.619817 | 0.392381 | 6.974436 | 0.002734 | 0.001965 | 0.001354 | -217.657598 | 5,613.614748 | -15,101.036314 | 6,843.509565 | -0.295526 | 0.045019 | 0.340545 |
CHEMBL100048 | conf_02 | [H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])S[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)O[C@@]1([H])C([H])([H])C([H])([H])S(=O)(=O)C1([H])[H])C([H])([H])Sc1c([H])c([H])c([H])c([H])c1[H] | 599.215749 | 80 | 39 | 12 | 10 | 6 | 4 | 9 | 3 | false | false | -121.732261 | -104.41428 | -17.317981 | -121.037938 | -121.150334 | 1.98 | 1.001 | -2.559 | 3.387 | -65.443 | -8.423 | 46.772 | -40.992 | -4.298 | 18.671 | 0.005047 | 0.00129 | 0.001116 | 23,972.052 | 888.752 | 1,481.254 | 26,342.059 | 151.054 | 2.981 | 4.968 | 159.003 | 152.881 | 38.639 | 45.038 | 236.557 | -0.348659 | -0.258818 | 0.089842 | -0.303739 | 71,129.224336 | 405.880889 | -2,861.66697 | -2,848.494002 | -13.172968 | 1.141056 | 0.394815 | -2.516043 | 2.790763 | 0.005031 | 0.001279 | 0.001107 | -217.656782 | 5,541.084971 | -14,954.72993 | 6,769.722659 | -0.286703 | 0.02971 | 0.316414 |
CHEMBL100050 | conf_00 | [H]c1c([H])c([H])c2c(c1[H])S/C(=C(C#N)/C(C#N)=C1/Sc3c([H])c([H])c([H])c([H])c3N1C([H])([H])[H])N2C([H])([H])[H] | 374.065988 | 40 | 26 | 6 | 3 | 0 | 4 | 6 | 0 | false | false | -68.099047 | -58.090897 | -10.00815 | -67.78798 | -67.863864 | 1.238 | -5.088 | 4.796 | 7.1 | 31.671 | 1.564 | -16.28 | -9.407 | -4.727 | -15.391 | 0.017075 | 0.003064 | 0.002843 | 13,196.857 | 888.752 | 1,481.254 | 15,566.863 | 84.352 | 2.981 | 4.968 | 92.301 | 81.818 | 34.261 | 43.634 | 159.713 | -0.347293 | -0.268723 | 0.07857 | -0.308008 | 28,772.896017 | 272.261052 | -1,784.600795 | -1,777.030412 | -7.570383 | 1.125337 | -4.656178 | 4.381413 | 6.491776 | 0.015915 | 0.003027 | 0.002846 | -134.958032 | 2,448.636962 | -7,305.500889 | 3,207.254075 | -0.251682 | 0.012441 | 0.264122 |
CHEMBL100050 | conf_01 | [H]c1c([H])c([H])c2c(c1[H])S/C(=C(C#N)/C(C#N)=C1/Sc3c([H])c([H])c([H])c([H])c3N1C([H])([H])[H])N2C([H])([H])[H] | 374.065988 | 40 | 26 | 6 | 3 | 0 | 4 | 6 | 0 | false | false | -68.095627 | -58.090897 | -10.00473 | -67.78458 | -67.860643 | -2.163 | 7.061 | -8.108 | 10.966 | 27.519 | 13.348 | -10.149 | -5.768 | 20.418 | -17.37 | 0.008692 | 0.005039 | 0.003809 | 13,199.624 | 888.752 | 1,481.254 | 15,569.63 | 84.305 | 2.981 | 4.968 | 92.254 | 82.306 | 34.147 | 43.634 | 160.088 | -0.357045 | -0.272887 | 0.084158 | -0.314966 | 28,779.964869 | 272.3059 | -1,784.601503 | -1,777.030412 | -7.571091 | -2.178897 | 7.109816 | -8.16363 | 11.042732 | 0.008144 | 0.005044 | 0.003702 | -134.952364 | 2,531.429021 | -7,470.21517 | 3,289.172899 | -0.26408 | 0.011632 | 0.275712 |
CHEMBL100050 | conf_02 | [H]c1c([H])c([H])c2c(c1[H])S/C(=C(C#N)/C(C#N)=C1/Sc3c([H])c([H])c([H])c([H])c3N1C([H])([H])[H])N2C([H])([H])[H] | 374.065988 | 40 | 26 | 6 | 3 | 0 | 4 | 6 | 0 | false | false | -68.095605 | -58.090897 | -10.004709 | -67.784561 | -67.860599 | -2.01 | 7.198 | -7.983 | 10.937 | 28.032 | 12.686 | -11.246 | -5.075 | 20.502 | -16.785 | 0.008665 | 0.005058 | 0.003823 | 13,194.219 | 888.752 | 1,481.254 | 15,564.226 | 84.295 | 2.981 | 4.968 | 92.244 | 82.258 | 34.143 | 43.634 | 160.036 | -0.357216 | -0.272935 | 0.084281 | -0.315076 | 28,779.644695 | 272.304234 | -1,784.60151 | -1,777.030412 | -7.571097 | -2.025572 | 7.252106 | -8.042319 | 11.017027 | 0.008124 | 0.005063 | 0.003716 | -134.951914 | 2,532.294728 | -7,471.949905 | 3,290.041483 | -0.264312 | 0.011618 | 0.27593 |
CHEMBL100052 | conf_01 | [H]c1c([H])c([H])c2c(c1[H])C(=O)C1(C2([H])[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c2c([H])c([H])c([H])c3c([H])c([H])c([H])c([H])c23)C([H])([H])C1([H])[H] | 355.193614 | 52 | 27 | 2 | 3 | 0 | 5 | 2 | 0 | false | false | -73.286241 | -61.042909 | -12.243332 | -72.832942 | -72.905937 | 2.577 | -0.798 | 2.468 | 3.657 | -15.995 | -0.453 | 9.107 | -12.689 | 2.048 | 6.888 | 0.008976 | 0.005655 | 0.00418 | 12,168.964 | 888.752 | 1,481.254 | 14,538.97 | 85.417 | 2.981 | 4.968 | 93.366 | 74.867 | 35.286 | 43.479 | 153.631 | -0.340247 | -0.277489 | 0.062758 | -0.308868 | 30,949.392199 | 275.837324 | -1,096.581357 | -1,087.013902 | -9.567454 | 2.383887 | -0.514597 | 2.467882 | 3.469607 | 0.008957 | 0.005645 | 0.004171 | -110.198326 | 2,472.926384 | -6,400.832327 | 2,941.576029 | -0.276872 | 0.010706 | 0.287579 |
CHEMBL100052 | conf_02 | [H]c1c([H])c([H])c2c(c1[H])C(=O)C1(C2([H])[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c2c([H])c([H])c([H])c3c([H])c([H])c([H])c([H])c23)C([H])([H])C1([H])[H] | 355.193614 | 52 | 27 | 2 | 3 | 0 | 5 | 2 | 0 | false | false | -73.293013 | -61.042909 | -12.250103 | -72.84022 | -72.9141 | -2.547 | 1.444 | 1.838 | 3.456 | 13.377 | -6.424 | -8.961 | -6.587 | -3.909 | -4.416 | 0.021743 | 0.002182 | 0.002089 | 12,307.093 | 888.752 | 1,481.254 | 14,677.099 | 85.551 | 2.981 | 4.968 | 93.5 | 75.973 | 36.042 | 43.479 | 155.494 | -0.342915 | -0.279232 | 0.063684 | -0.311073 | 30,971.907962 | 275.933175 | -1,096.590066 | -1,087.013902 | -9.576163 | -2.484867 | 1.0416 | 1.493646 | 3.080661 | 0.021667 | 0.002184 | 0.00209 | -110.189425 | 2,260.230051 | -5,975.874439 | 2,729.288522 | -0.28391 | 0.00526 | 0.28917 |
CHEMBL100052 | conf_00 | [H]c1c([H])c([H])c2c(c1[H])C(=O)C1(C2([H])[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c2c([H])c([H])c([H])c3c([H])c([H])c([H])c([H])c23)C([H])([H])C1([H])[H] | 355.193614 | 52 | 27 | 2 | 3 | 0 | 5 | 2 | 0 | false | false | -73.294876 | -61.042909 | -12.251966 | -72.841915 | -72.914907 | -3.347 | 0.125 | -1.657 | 3.736 | 13.827 | 1.905 | -0.974 | 1.913 | 1.368 | -12.853 | 0.017117 | 0.002486 | 0.002346 | 12,244.614 | 888.752 | 1,481.254 | 14,614.621 | 85.527 | 2.981 | 4.968 | 93.476 | 74.11 | 36.035 | 43.479 | 153.624 | -0.339206 | -0.280028 | 0.059179 | -0.309617 | 30,964.016075 | 275.901539 | -1,096.590973 | -1,087.013902 | -9.577071 | -2.902146 | -0.053224 | -1.329575 | 3.192656 | 0.016983 | 0.002486 | 0.002347 | -110.194394 | 2,291.867179 | -6,039.128728 | 2,760.911329 | -0.271917 | 0.004936 | 0.276853 |
CHEMBL100056 | conf_00 | [H]c1nc2c(c([H])c1C([H])([H])C([H])([H])c1c([H])c([H])c([H])c(N([H])[H])c1[H])C(=O)N(C([H])([H])[H])c1c(nc(Cl)c([H])c1[H])N2C([H])([H])C([H])([H])[H] | 407.151288 | 51 | 29 | 7 | 7 | 0 | 4 | 5 | 1 | false | false | -81.628147 | -69.388394 | -12.239753 | -81.203052 | -81.284247 | -0.778 | -0.264 | 0.183 | 0.84 | 8.156 | 11.172 | -4.652 | -2.659 | -20.065 | -3.504 | 0.007898 | 0.004943 | 0.004479 | 14,839.244 | 888.752 | 1,481.254 | 17,209.25 | 97.234 | 2.981 | 4.968 | 105.183 | 91.523 | 35.478 | 43.889 | 170.889 | -0.356576 | -0.273672 | 0.082903 | -0.315124 | 34,253.488207 | 289.972055 | -1,659.422638 | -1,650.190442 | -9.232196 | -0.414432 | -0.85157 | 0.70849 | 1.182744 | 0.007851 | 0.004834 | 0.004379 | -138.353819 | 3,129.805569 | -8,489.292763 | 3,838.474273 | -0.272936 | 0.015706 | 0.288642 |
CHEMBL100056 | conf_01 | [H]c1nc2c(c([H])c1C([H])([H])C([H])([H])c1c([H])c([H])c([H])c(N([H])[H])c1[H])C(=O)N(C([H])([H])[H])c1c(nc(Cl)c([H])c1[H])N2C([H])([H])C([H])([H])[H] | 407.151288 | 51 | 29 | 7 | 7 | 0 | 4 | 5 | 1 | false | false | -81.62597 | -69.388394 | -12.237576 | -81.200956 | -81.283556 | -0.951 | -0.884 | -0.785 | 1.517 | 7.278 | 7.636 | 4.198 | 3.394 | 15.383 | -11.476 | 0.007102 | 0.004302 | 0.003368 | 14,958.018 | 888.752 | 1,481.254 | 17,328.024 | 97.26 | 2.981 | 4.968 | 105.209 | 93.953 | 36.005 | 43.889 | 173.846 | -0.356549 | -0.275686 | 0.080863 | -0.316118 | 34,254.282222 | 289.974551 | -1,659.421317 | -1,650.190442 | -9.230875 | -0.830423 | -1.41277 | -0.841962 | 1.842396 | 0.007093 | 0.004213 | 0.003322 | -138.34494 | 2,980.619313 | -8,190.754169 | 3,689.105745 | -0.273094 | 0.01418 | 0.287274 |
CHEMBL100056 | conf_02 | [H]c1nc2c(c([H])c1C([H])([H])C([H])([H])c1c([H])c([H])c([H])c(N([H])[H])c1[H])C(=O)N(C([H])([H])[H])c1c(nc(Cl)c([H])c1[H])N2C([H])([H])C([H])([H])[H] | 407.151288 | 51 | 29 | 7 | 7 | 0 | 4 | 5 | 1 | false | false | -81.628238 | -69.388394 | -12.239844 | -81.203213 | -81.284549 | -0.135 | -0.623 | 0.414 | 0.761 | 5.683 | 7.836 | 2.728 | -5.951 | -18.843 | -8.411 | 0.007939 | 0.004613 | 0.00434 | 14,868.544 | 888.752 | 1,481.254 | 17,238.55 | 97.326 | 2.981 | 4.968 | 105.275 | 91.725 | 35.573 | 43.889 | 171.186 | -0.360604 | -0.274531 | 0.086074 | -0.317567 | 34,245.876397 | 289.941823 | -1,659.425133 | -1,650.190442 | -9.234691 | 0.26395 | -1.226681 | 0.759156 | 1.466538 | 0.00788 | 0.004482 | 0.004241 | -138.351283 | 3,100.249824 | -8,429.960735 | 3,808.691174 | -0.277873 | 0.015942 | 0.293815 |
CHEMBL100057 | 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])c4c([H])c(F)c([H])c([H])c4F)c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H] | 604.216712 | 76 | 42 | 13 | 14 | 1 | 4 | 7 | 5 | false | false | -128.283082 | -110.798084 | -17.484998 | -127.648587 | -127.763073 | 3.022 | -5.619 | 2.89 | 7.005 | 50.635 | -38.97 | -18.877 | -19.907 | 8.003 | -31.758 | 0.009365 | 0.000466 | 0.000458 | 24,037.52 | 888.752 | 1,481.254 | 26,407.526 | 150.94 | 2.981 | 4.968 | 158.889 | 155.975 | 39.921 | 45.061 | 240.957 | -0.361342 | -0.266593 | 0.09475 | -0.313967 | 67,311.931888 | 399.099311 | -2,391.533894 | -2,378.380254 | -13.15364 | 2.550806 | -4.862197 | 2.506104 | 6.035572 | 0.009312 | 0.000461 | 0.000454 | -205.757488 | 4,657.480287 | -12,537.561189 | 5,694.3667 | -0.279785 | 0.027979 | 0.307764 |
CHEMBL100057 | 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])c4c([H])c(F)c([H])c([H])c4F)c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H] | 604.216712 | 76 | 42 | 13 | 14 | 1 | 4 | 7 | 5 | false | false | -128.281509 | -110.798084 | -17.483425 | -127.646247 | -127.759604 | 9.048 | -2.999 | -4.211 | 10.422 | 20.229 | 26.651 | -27.557 | -18.279 | 0.819 | 7.329 | 0.004809 | 0.000697 | 0.000672 | 23,850.974 | 888.752 | 1,481.254 | 26,220.98 | 150.269 | 2.981 | 4.968 | 158.218 | 153.717 | 39.803 | 45.061 | 238.581 | -0.332629 | -0.270654 | 0.061974 | -0.301642 | 67,279.27625 | 399.003573 | -2,391.532482 | -2,378.380254 | -13.152228 | 8.530245 | -2.704939 | -3.521803 | 9.616905 | 0.00476 | 0.000692 | 0.000668 | -205.76805 | 4,959.183747 | -13,141.064208 | 5,996.183332 | -0.266846 | 0.025606 | 0.292452 |
CHEMBL100057 | 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])c4c([H])c(F)c([H])c([H])c4F)c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H] | 604.216712 | 76 | 42 | 13 | 14 | 1 | 4 | 7 | 5 | false | false | -128.290831 | -110.798084 | -17.492747 | -127.656012 | -127.766638 | -4.943 | -1.233 | 7.975 | 9.465 | 6.558 | 0.991 | 6.308 | 54.742 | -0.508 | -12.866 | 0.00444 | 0.001388 | 0.001168 | 23,679.303 | 888.752 | 1,481.254 | 26,049.31 | 150.653 | 2.981 | 4.968 | 158.602 | 149.122 | 38.648 | 45.061 | 232.832 | -0.362645 | -0.270911 | 0.091734 | -0.316778 | 67,302.626746 | 399.083316 | -2,391.549962 | -2,378.380254 | -13.169708 | -4.561677 | -1.338726 | 7.657773 | 9.013466 | 0.004322 | 0.001381 | 0.001155 | -205.780643 | 5,515.579737 | -14,252.562067 | 6,551.295774 | -0.29535 | 0.026096 | 0.321446 |
CHEMBL100059 | conf_01 | [H]/N=C(/c1c([H])c([H])c([H])c(/C(=C(/F)C(=O)N([H])c2c([H])c([H])c(-c3c([H])c([H])c([H])c([H])c3S(=O)(=O)N([H])[H])c([H])c2[H])C([H])([H])[H])c1[H])N([H])N([H])c1c([H])c([H])c([H])c([H])c1[H] | 543.174039 | 65 | 39 | 10 | 10 | 0 | 4 | 5 | 5 | false | false | -110.07588 | -94.333885 | -15.741995 | -109.550614 | -109.655716 | -4.954 | 3.556 | -4.905 | 7.827 | 43.445 | -1.069 | -14.374 | 0.38 | -8.133 | -29.07 | 0.005485 | 0.001115 | 0.000999 | 21,470.502 | 888.752 | 1,481.254 | 23,840.508 | 135.87 | 2.981 | 4.968 | 143.819 | 137.651 | 38.811 | 44.744 | 221.206 | -0.357937 | -0.271511 | 0.086426 | -0.314724 | 59,675.102769 | 387.95903 | -2,116.170023 | -2,104.338219 | -11.831805 | -3.889178 | 3.765544 | -4.430732 | 6.995457 | 0.005457 | 0.00111 | 0.000995 | -183.162326 | 4,274.948684 | -11,393.79155 | 5,185.888559 | -0.28771 | 0.008077 | 0.295786 |
CHEMBL100059 | conf_02 | [H]/N=C(/c1c([H])c([H])c([H])c(/C(=C(/F)C(=O)N([H])c2c([H])c([H])c(-c3c([H])c([H])c([H])c([H])c3S(=O)(=O)N([H])[H])c([H])c2[H])C([H])([H])[H])c1[H])N([H])N([H])c1c([H])c([H])c([H])c([H])c1[H] | 543.174039 | 65 | 39 | 10 | 10 | 0 | 4 | 5 | 5 | false | false | -110.084792 | -94.333885 | -15.750907 | -109.559275 | -109.663163 | -8.542 | -2.628 | -8.326 | 12.216 | 10.354 | -4.326 | 0.908 | -4.089 | -22.983 | -11.262 | 0.00319 | 0.002755 | 0.001767 | 21,273.604 | 888.752 | 1,481.254 | 23,643.61 | 135.345 | 2.981 | 4.968 | 143.294 | 136.022 | 37.884 | 44.744 | 218.65 | -0.350199 | -0.27518 | 0.07502 | -0.31269 | 59,670.54506 | 387.946761 | -2,116.184528 | -2,104.338219 | -11.846309 | -7.589337 | -2.47888 | -7.296066 | 10.815519 | 0.003187 | 0.002749 | 0.001764 | -183.1764 | 4,713.347537 | -12,270.120442 | 5,623.829334 | -0.28052 | 0.006776 | 0.287296 |
CHEMBL100059 | conf_00 | [H]/N=C(/c1c([H])c([H])c([H])c(/C(=C(/F)C(=O)N([H])c2c([H])c([H])c(-c3c([H])c([H])c([H])c([H])c3S(=O)(=O)N([H])[H])c([H])c2[H])C([H])([H])[H])c1[H])N([H])N([H])c1c([H])c([H])c([H])c([H])c1[H] | 543.174039 | 65 | 39 | 10 | 10 | 0 | 4 | 5 | 5 | false | false | -110.076317 | -94.333885 | -15.742432 | -109.551306 | -109.658174 | 3.81 | 2.542 | 0.025 | 4.58 | -15.715 | -33.067 | 19.763 | -2.246 | -10.414 | -4.048 | 0.004449 | 0.001101 | 0.00098 | 21,684.659 | 888.752 | 1,481.254 | 24,054.665 | 136.148 | 2.981 | 4.968 | 144.097 | 141.127 | 39.05 | 44.744 | 224.922 | -0.362212 | -0.269875 | 0.092337 | -0.316044 | 59,643.169525 | 387.846939 | -2,116.174891 | -2,104.338219 | -11.836672 | 3.105883 | 2.061102 | -0.149127 | 3.730535 | 0.004413 | 0.00109 | 0.000972 | -183.160469 | 4,205.238986 | -11,254.305502 | 5,116.104014 | -0.290315 | 0.017294 | 0.307609 |
CHEMBL100063 | conf_00 | [H]OC(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])[C@]([H])(C(=O)O[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])C([H])([H])[H])C(=O)N(C([H])([H])[H])C1([H])[H] | 399.236936 | 61 | 28 | 9 | 16 | 3 | 1 | 7 | 3 | false | false | -90.793871 | -77.480676 | -13.313194 | -90.24759 | -90.343405 | -0.025 | 1.815 | -0.193 | 1.824 | 10.293 | -23.095 | 8.755 | -13.52 | -3.816 | -19.048 | 0.009577 | 0.003294 | 0.003072 | 18,515.083 | 888.752 | 1,481.254 | 20,885.089 | 109.9 | 2.981 | 4.968 | 117.849 | 121.767 | 36.064 | 43.827 | 201.658 | -0.366265 | -0.254025 | 0.112241 | -0.310145 | 32,060.462096 | 265.111964 | -1,358.205704 | -1,348.173478 | -10.032226 | -0.20165 | 1.568331 | 0.007495 | 1.581259 | 0.009454 | 0.003119 | 0.002931 | -129.391719 | 3,001.809323 | -7,822.295993 | 3,591.731897 | -0.311459 | 0.050908 | 0.362367 |
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