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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CHEMBL99942 | conf_01 | [H]OC1(c2c([H])c([H])nc(C([H])([H])Oc3c([H])c([H])c4c(-c5c([H])oc([H])c5[H])c([H])c(C#N)c([H])c4c3[H])c2[H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H] | 426.157957 | 54 | 32 | 6 | 6 | 0 | 5 | 6 | 1 | false | false | -88.973191 | -75.564403 | -13.408789 | -88.529603 | -88.614385 | -1.807 | 0.854 | -2.829 | 3.465 | 26.162 | -3.208 | 6.974 | -1.857 | -1.02 | -33.136 | 0.007793 | 0.002305 | 0.001911 | 15,399.644 | 888.752 | 1,481.254 | 17,769.65 | 101.918 | 2.981 | 4.968 | 109.867 | 97.322 | 37.096 | 44.021 | 178.439 | -0.375825 | -0.280229 | 0.095596 | -0.328027 | 37,363.853459 | 302.345376 | -1,412.887185 | -1,402.756979 | -10.130206 | -2.153681 | 0.53751 | -2.987288 | 3.721713 | 0.007772 | 0.002276 | 0.00189 | -136.244205 | 2,990.382325 | -7,864.716263 | 3,597.735928 | -0.29148 | -0.00495 | 0.28653 |
CHEMBL99942 | conf_02 | [H]OC1(c2c([H])c([H])nc(C([H])([H])Oc3c([H])c([H])c4c(-c5c([H])oc([H])c5[H])c([H])c(C#N)c([H])c4c3[H])c2[H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H] | 426.157957 | 54 | 32 | 6 | 6 | 0 | 5 | 6 | 1 | false | false | -88.97714 | -75.564403 | -13.412737 | -88.533361 | -88.618307 | -3.876 | 2.374 | -2.554 | 5.213 | 15.065 | 33.195 | -16.711 | -0.735 | 11.602 | 1.646 | 0.006382 | 0.002338 | 0.002153 | 15,376.033 | 888.752 | 1,481.254 | 17,746.039 | 101.825 | 2.981 | 4.968 | 109.774 | 97.602 | 37.162 | 44.021 | 178.785 | -0.381172 | -0.282563 | 0.098609 | -0.331867 | 37,330.816421 | 302.206574 | -1,412.893504 | -1,402.756979 | -10.136526 | -4.178053 | 2.83042 | -2.108805 | 5.469411 | 0.006355 | 0.002308 | 0.002127 | -136.245206 | 2,989.738651 | -7,863.251349 | 3,596.90885 | -0.293716 | -0.007356 | 0.28636 |
CHEMBL99942 | conf_00 | [H]OC1(c2c([H])c([H])nc(C([H])([H])Oc3c([H])c([H])c4c(-c5c([H])oc([H])c5[H])c([H])c(C#N)c([H])c4c3[H])c2[H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H] | 426.157957 | 54 | 32 | 6 | 6 | 0 | 5 | 6 | 1 | false | false | -88.969657 | -75.564403 | -13.405254 | -88.526155 | -88.611272 | -4.56 | 4.397 | 1.665 | 6.551 | -36.105 | 31.712 | 6.509 | 22.663 | -14.847 | 29.596 | 0.009724 | 0.001599 | 0.001465 | 15,434.349 | 888.752 | 1,481.254 | 17,804.356 | 102.037 | 2.981 | 4.968 | 109.986 | 97.62 | 37.503 | 44.021 | 179.144 | -0.373943 | -0.278233 | 0.095709 | -0.326088 | 37,369.248069 | 302.365749 | -1,412.878745 | -1,402.756979 | -10.121766 | -5.728402 | 4.600751 | 1.740465 | 7.550545 | 0.009697 | 0.001571 | 0.001441 | -136.245784 | 2,882.936852 | -7,649.734657 | 3,490.208248 | -0.283759 | -0.001708 | 0.282051 |
CHEMBL99944 | conf_01 | [H]ON(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])/C([H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])/C([H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | 309.230394 | 53 | 22 | 4 | 15 | 0 | 0 | 3 | 1 | false | false | -69.41625 | -58.385945 | -11.030305 | -68.931548 | -69.019978 | 1.566 | 1.97 | 0.308 | 2.535 | -6.466 | -14.994 | 6.111 | -0.647 | 6.24 | 0.355 | 0.019152 | 0.002504 | 0.002423 | 16,084.606 | 888.752 | 1,481.254 | 18,454.613 | 93.972 | 2.981 | 4.968 | 101.921 | 107.168 | 35.884 | 43.066 | 186.118 | -0.363422 | -0.207 | 0.156422 | -0.285211 | 23,511.67102 | 232.653419 | -983.921472 | -975.395521 | -8.525951 | 0.809452 | 1.801321 | 0.172655 | 1.982367 | 0.019128 | 0.002457 | 0.002379 | -97.228377 | 1,773.585424 | -4,858.630959 | 2,198.393323 | -0.294929 | 0.082724 | 0.377653 |
CHEMBL99944 | conf_00 | [H]ON(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])/C([H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])/C([H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | 309.230394 | 53 | 22 | 4 | 15 | 0 | 0 | 3 | 1 | false | false | -69.421118 | -58.385945 | -11.035172 | -68.936251 | -69.022042 | 0.651 | 0.823 | -1.113 | 1.531 | -2.19 | -8.463 | 5.232 | 4.342 | -1.947 | -3.042 | 0.009849 | 0.007216 | 0.006084 | 15,735.888 | 888.752 | 1,481.254 | 18,105.894 | 93.727 | 2.981 | 4.968 | 101.676 | 102.918 | 34.578 | 43.066 | 180.562 | -0.361728 | -0.203201 | 0.158527 | -0.282465 | 23,516.495081 | 232.679696 | -983.931053 | -975.395521 | -8.535531 | -0.093104 | 0.988412 | -0.756691 | 1.248282 | 0.009771 | 0.007033 | 0.005974 | -97.227818 | 2,009.872234 | -5,331.289805 | 2,434.764082 | -0.292 | 0.086192 | 0.378192 |
CHEMBL99944 | conf_02 | [H]ON(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])/C([H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])/C([H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | 309.230394 | 53 | 22 | 4 | 15 | 0 | 0 | 3 | 1 | false | false | -69.415385 | -58.385945 | -11.02944 | -68.930691 | -69.019819 | -0.323 | 1.744 | -1.266 | 2.178 | 16.422 | -7.585 | -5.294 | -2.432 | 8.11 | -11.128 | 0.021705 | 0.002568 | 0.002481 | 16,184.118 | 888.752 | 1,481.254 | 18,554.124 | 94.046 | 2.981 | 4.968 | 101.995 | 108.81 | 35.711 | 43.066 | 187.586 | -0.365762 | -0.20484 | 0.160922 | -0.285301 | 23,512.213112 | 232.658388 | -983.918901 | -975.395521 | -8.52338 | -0.606161 | 1.318418 | -0.740088 | 1.628922 | 0.021464 | 0.002512 | 0.002428 | -97.228213 | 1,793.600638 | -4,898.77669 | 2,218.52628 | -0.292884 | 0.082226 | 0.37511 |
CHEMBL99946 | conf_00 | [H]c1c([H])c([H])c([C@]2(C(=O)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])N([H])[H])c([H])c1[H] | 246.173213 | 40 | 18 | 3 | 8 | 2 | 2 | 2 | 1 | false | false | -53.234137 | -44.535322 | -8.698816 | -52.873453 | -52.940293 | 2.071 | 0.053 | -3.884 | 4.401 | -0.525 | -0.009 | 7.572 | 0.898 | 2.992 | -7.047 | 0.013902 | 0.013299 | 0.009016 | 10,348.348 | 888.752 | 1,481.254 | 12,718.354 | 66.377 | 2.981 | 4.968 | 74.326 | 65.053 | 33.238 | 42.386 | 140.677 | -0.358949 | -0.22472 | 0.13423 | -0.291835 | 14,937.666246 | 187.29429 | -768.774768 | -762.047846 | -6.726922 | 1.585638 | 0.043275 | -3.1082 | 3.48956 | 0.013797 | 0.013191 | 0.008966 | -76.811059 | 1,391.56102 | -3,805.090703 | 1,721.601002 | -0.301519 | 0.057672 | 0.359191 |
CHEMBL99946 | conf_01 | [H]c1c([H])c([H])c([C@]2(C(=O)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])N([H])[H])c([H])c1[H] | 246.173213 | 40 | 18 | 3 | 8 | 2 | 2 | 2 | 1 | false | false | -53.238024 | -44.535322 | -8.702702 | -52.877354 | -52.94412 | 0.966 | 1.398 | 2.542 | 3.058 | 2.364 | 0.964 | 5.139 | 6.942 | -4.749 | -7.503 | 0.018275 | 0.011824 | 0.009181 | 10,338.23 | 888.752 | 1,481.254 | 12,708.237 | 66.328 | 2.981 | 4.968 | 74.277 | 65.071 | 33.065 | 42.386 | 140.521 | -0.368146 | -0.22573 | 0.142415 | -0.296938 | 14,936.313606 | 187.281055 | -768.780936 | -762.047846 | -6.73309 | 0.57923 | 1.126496 | 1.991124 | 2.359888 | 0.01799 | 0.011671 | 0.009127 | -76.812966 | 1,407.284479 | -3,836.488252 | 1,737.27281 | -0.311208 | 0.05622 | 0.367429 |
CHEMBL99946 | conf_02 | [H]c1c([H])c([H])c([C@]2(C(=O)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])N([H])[H])c([H])c1[H] | 246.173213 | 40 | 18 | 3 | 8 | 2 | 2 | 2 | 1 | false | false | -53.238904 | -44.535322 | -8.703583 | -52.878204 | -52.944652 | -0.816 | 0.577 | 3.988 | 4.111 | 3.798 | 3.975 | 2.209 | 1.457 | -9.943 | -6.007 | 0.020093 | 0.011604 | 0.010122 | 10,291.848 | 888.752 | 1,481.254 | 12,661.854 | 66.293 | 2.981 | 4.968 | 74.242 | 64.572 | 32.892 | 42.386 | 139.85 | -0.372354 | -0.22278 | 0.149574 | -0.297567 | 14,935.961742 | 187.275444 | -768.782406 | -762.047846 | -6.73456 | -1.108137 | 0.265911 | 3.394079 | 3.580286 | 0.01976 | 0.011427 | 0.010059 | -76.812547 | 1,422.840493 | -3,868.092025 | 1,753.319544 | -0.305003 | 0.059288 | 0.364292 |
CHEMBL99948 | conf_01 | [H]O[C@@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])c2nc([H])c([H])c(N([H])c3c([H])c(C([H])([H])[H])c([H])c([H])c3Cl)n2)c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | 427.177503 | 56 | 30 | 8 | 13 | 1 | 3 | 7 | 3 | false | false | -87.712627 | -74.729932 | -12.982695 | -87.238391 | -87.329719 | 1.868 | 2.552 | 3.091 | 4.422 | 12.472 | -3.33 | -3.611 | 0.108 | 2.766 | -8.861 | 0.007721 | 0.001586 | 0.001493 | 17,123.712 | 888.752 | 1,481.254 | 19,493.718 | 107.094 | 2.981 | 4.968 | 115.043 | 110.463 | 37.722 | 44.031 | 192.216 | -0.354321 | -0.250411 | 0.10391 | -0.302366 | 37,887.040811 | 303.246197 | -1,736.944292 | -1,727.177092 | -9.7672 | 2.325063 | 2.404226 | 3.002996 | 4.494909 | 0.007452 | 0.001553 | 0.001474 | -145.238254 | 2,838.360919 | -8,012.329212 | 3,582.303346 | -0.261443 | 0.030028 | 0.291471 |
CHEMBL99948 | conf_00 | [H]O[C@@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])c2nc([H])c([H])c(N([H])c3c([H])c(C([H])([H])[H])c([H])c([H])c3Cl)n2)c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | 427.177503 | 56 | 30 | 8 | 13 | 1 | 3 | 7 | 3 | false | false | -87.712665 | -74.729932 | -12.982734 | -87.238367 | -87.329246 | 1.688 | 0.953 | -1.629 | 2.532 | 24.175 | 8.948 | -13.329 | 18.864 | -1.486 | -10.846 | 0.006501 | 0.001994 | 0.001645 | 17,090.642 | 888.752 | 1,481.254 | 19,460.648 | 107.065 | 2.981 | 4.968 | 115.014 | 109.671 | 37.569 | 44.031 | 191.272 | -0.353876 | -0.25009 | 0.103786 | -0.301983 | 37,883.965421 | 303.233737 | -1,736.944358 | -1,727.177092 | -9.767266 | 2.111604 | 1.184818 | -1.715555 | 2.967456 | 0.006506 | 0.001977 | 0.001634 | -145.238193 | 2,876.571856 | -8,088.825334 | 3,620.588289 | -0.261469 | 0.030157 | 0.291626 |
CHEMBL99948 | conf_02 | [H]O[C@@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])c2nc([H])c([H])c(N([H])c3c([H])c(C([H])([H])[H])c([H])c([H])c3Cl)n2)c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | 427.177503 | 56 | 30 | 8 | 13 | 1 | 3 | 7 | 3 | false | false | -87.70799 | -74.729932 | -12.978058 | -87.233801 | -87.32565 | 3.276 | 0.918 | -1.408 | 3.681 | 13.716 | 7.387 | -3.18 | 19.733 | 0.162 | -10.536 | 0.008615 | 0.001682 | 0.001499 | 17,170.116 | 888.752 | 1,481.254 | 19,540.122 | 107.086 | 2.981 | 4.968 | 115.035 | 111.73 | 37.551 | 44.031 | 193.312 | -0.342928 | -0.25056 | 0.092368 | -0.296744 | 37,930.525464 | 303.442797 | -1,736.93817 | -1,727.177092 | -9.761078 | 3.782377 | 0.973717 | -1.2804 | 4.110222 | 0.00864 | 0.001665 | 0.001485 | -145.23746 | 2,874.190342 | -8,084.170336 | 3,618.321734 | -0.260681 | 0.029543 | 0.290224 |
CHEMBL99949 | conf_01 | [H]O[C@@]([H])(C([H])([H])[C@]([H])(C(=O)N([H])[C@@]1([H])c2c([H])c([H])c([H])c([H])c2OC([H])([H])[C@]1([H])O[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@@]([H])(N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 560.288637 | 81 | 41 | 8 | 12 | 5 | 4 | 6 | 4 | false | false | -121.393552 | -102.735381 | -18.658171 | -120.688243 | -120.799353 | 5.06 | -4.336 | -0.061 | 6.664 | -12.958 | 5.301 | -4.405 | 6.535 | -7.301 | 17.364 | 0.004086 | 0.002086 | 0.001613 | 23,682.52 | 888.752 | 1,481.254 | 26,052.527 | 150.359 | 2.981 | 4.968 | 158.308 | 151.009 | 38.005 | 44.836 | 233.85 | -0.384492 | -0.236321 | 0.148171 | -0.310407 | 68,211.076177 | 402.336225 | -1,840.649362 | -1,826.341904 | -14.307459 | 4.328251 | -3.300204 | 0.149636 | 5.444951 | 0.00408 | 0.002065 | 0.001599 | -178.646956 | 5,101.495095 | -12,659.695915 | 5,896.28422 | -0.311615 | 0.043608 | 0.355223 |
CHEMBL99949 | conf_02 | [H]O[C@@]([H])(C([H])([H])[C@]([H])(C(=O)N([H])[C@@]1([H])c2c([H])c([H])c([H])c([H])c2OC([H])([H])[C@]1([H])O[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@@]([H])(N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 560.288637 | 81 | 41 | 8 | 12 | 5 | 4 | 6 | 4 | false | false | -121.386463 | -102.735381 | -18.651082 | -120.681368 | -120.79288 | 2.049 | 4.923 | -1.81 | 5.631 | 1.649 | -6.14 | 4.685 | -3.25 | 9.419 | -6.334 | 0.003456 | 0.002272 | 0.001807 | 23,837.951 | 888.752 | 1,481.254 | 26,207.957 | 150.898 | 2.981 | 4.968 | 158.847 | 151.887 | 37.974 | 44.836 | 234.697 | -0.372226 | -0.238091 | 0.134136 | -0.305159 | 68,251.926068 | 402.477177 | -1,840.64262 | -1,826.341904 | -14.300716 | 1.772141 | 4.662404 | -2.025958 | 5.383586 | 0.003452 | 0.002266 | 0.001804 | -178.642812 | 5,128.297082 | -12,714.227144 | 5,924.015458 | -0.288765 | 0.039954 | 0.32872 |
CHEMBL99949 | conf_00 | [H]O[C@@]([H])(C([H])([H])[C@]([H])(C(=O)N([H])[C@@]1([H])c2c([H])c([H])c([H])c([H])c2OC([H])([H])[C@]1([H])O[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@@]([H])(N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 560.288637 | 81 | 41 | 8 | 12 | 5 | 4 | 6 | 4 | false | false | -121.398802 | -102.735381 | -18.663421 | -120.693959 | -120.805287 | 2.836 | -2.16 | 1.189 | 3.759 | -2.585 | -1.78 | 3.111 | -14.589 | 2.241 | -0.526 | 0.004033 | 0.001678 | 0.001573 | 23,551.48 | 888.752 | 1,481.254 | 25,921.486 | 150.043 | 2.981 | 4.968 | 157.993 | 151.213 | 38.259 | 44.836 | 234.309 | -0.385272 | -0.235668 | 0.149605 | -0.31047 | 68,240.302482 | 402.404655 | -1,840.654009 | -1,826.341904 | -14.312105 | 2.326408 | -1.708233 | 1.276163 | 3.155761 | 0.00403 | 0.001668 | 0.001564 | -178.650979 | 4,991.53997 | -12,439.935667 | 5,786.473129 | -0.302529 | 0.048655 | 0.351185 |
CHEMBL9995 | conf_00 | [H]c1oc(C([H])([H])OC(=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] | 310.141638 | 44 | 22 | 6 | 3 | 0 | 1 | 6 | 0 | true | false | -69.907299 | -59.955004 | -9.952295 | -69.528167 | -69.606644 | -1.693 | 3.144 | 2.808 | 4.543 | 16.836 | -6.976 | -15.517 | 6.411 | 6.836 | -1.319 | 0.021541 | 0.004011 | 0.003743 | 13,697.424 | 888.752 | 1,481.254 | 16,067.431 | 83.839 | 2.981 | 4.968 | 91.788 | 87.227 | 34.867 | 43.074 | 165.168 | -0.396648 | -0.279972 | 0.116676 | -0.33831 | 18,437.653601 | 203.890238 | -1,073.195647 | -1,065.684509 | -7.511138 | -1.85235 | 2.38321 | 2.525256 | 3.935455 | 0.020779 | 0.004012 | 0.003722 | -101.12495 | 1,881.128297 | -5,200.426419 | 2,347.260397 | -0.334471 | 0.019759 | 0.35423 |
CHEMBL9995 | conf_01 | [H]c1oc(C([H])([H])OC(=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] | 310.141638 | 44 | 22 | 6 | 3 | 0 | 1 | 6 | 0 | true | false | -69.909179 | -59.955004 | -9.954175 | -69.530058 | -69.609205 | -1.263 | 2.503 | 0.173 | 2.809 | 14.338 | -11.69 | -5.713 | 0.887 | -1.963 | -8.624 | 0.027574 | 0.00336 | 0.003176 | 13,759.557 | 888.752 | 1,481.254 | 16,129.564 | 83.859 | 2.981 | 4.968 | 91.808 | 88.544 | 34.961 | 43.074 | 166.579 | -0.394655 | -0.279363 | 0.115292 | -0.337009 | 18,424.077041 | 203.81796 | -1,073.19316 | -1,065.684509 | -7.508651 | -1.015098 | 2.124524 | 0.399646 | 2.388251 | 0.026713 | 0.003361 | 0.003166 | -101.130365 | 1,838.002297 | -5,113.610571 | 2,303.577415 | -0.329787 | 0.02135 | 0.351138 |
CHEMBL9995 | conf_02 | [H]c1oc(C([H])([H])OC(=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] | 310.141638 | 44 | 22 | 6 | 3 | 0 | 1 | 6 | 0 | true | false | -69.905482 | -59.955004 | -9.950477 | -69.526344 | -69.604829 | -3.983 | -4.732 | -1.159 | 6.294 | 13.821 | -4.308 | -12.328 | -11.431 | -2.978 | -1.493 | 0.022147 | 0.004115 | 0.003865 | 13,773.328 | 888.752 | 1,481.254 | 16,143.335 | 84.038 | 2.981 | 4.968 | 91.987 | 87.329 | 34.782 | 43.074 | 165.186 | -0.393446 | -0.276974 | 0.116472 | -0.33521 | 18,453.94152 | 203.994157 | -1,073.193532 | -1,065.684509 | -7.509023 | -3.712836 | -3.630341 | -0.882316 | 5.267164 | 0.021436 | 0.004117 | 0.003845 | -101.127077 | 1,898.412548 | -5,235.182852 | 2,364.736569 | -0.329725 | 0.022154 | 0.351879 |
CHEMBL99951 | conf_00 | [H]/N=C(/c1c([H])c([H])c2nc(C([H])([H])c3nc4c([H])c([H])c(/C(=N\[H])N([H])[H])c([H])c4n3[H])n([H])c2c1[H])N([H])[H] | 332.149793 | 41 | 25 | 8 | 4 | 0 | 4 | 4 | 6 | false | false | -67.970255 | -57.628356 | -10.341899 | -67.635753 | -67.707378 | -4.42 | -4.061 | 2.178 | 6.387 | -15.764 | -11.988 | 6.139 | -35.826 | 18.043 | 9.625 | 0.01694 | 0.002667 | 0.002417 | 11,697.993 | 888.752 | 1,481.254 | 14,067.999 | 79.492 | 2.981 | 4.968 | 87.441 | 71.523 | 35.946 | 43.278 | 150.748 | -0.359924 | -0.26052 | 0.099404 | -0.310222 | 22,872.233817 | 238.874061 | -1,094.359819 | -1,086.786909 | -7.572911 | -4.022063 | -3.657562 | 1.742118 | 5.708741 | 0.016909 | 0.002668 | 0.002417 | -106.040397 | 1,941.973011 | -5,341.170012 | 2,410.904741 | -0.288474 | 0.017932 | 0.306406 |
CHEMBL99951 | conf_01 | [H]/N=C(/c1c([H])c([H])c2nc(C([H])([H])c3nc4c([H])c([H])c(/C(=N\[H])N([H])[H])c([H])c4n3[H])n([H])c2c1[H])N([H])[H] | 332.149793 | 41 | 25 | 8 | 4 | 0 | 4 | 4 | 6 | false | false | -67.9708 | -57.628356 | -10.342444 | -67.636297 | -67.707971 | 4.44 | -3.66 | 1.906 | 6.062 | -26.541 | -32.463 | 23.409 | -18.874 | 10.47 | 3.131 | 0.017096 | 0.002637 | 0.002402 | 11,692.676 | 888.752 | 1,481.254 | 14,062.683 | 79.464 | 2.981 | 4.968 | 87.413 | 71.617 | 35.954 | 43.278 | 150.85 | -0.354363 | -0.259803 | 0.094561 | -0.307083 | 22,872.585173 | 238.877017 | -1,094.360887 | -1,086.786909 | -7.573978 | 5.336343 | -4.06263 | 1.800104 | 6.944198 | 0.017084 | 0.002638 | 0.002402 | -106.041223 | 1,940.213211 | -5,337.677026 | 2,409.171283 | -0.291138 | 0.020307 | 0.311445 |
CHEMBL99951 | conf_02 | [H]/N=C(/c1c([H])c([H])c2nc(C([H])([H])c3nc4c([H])c([H])c(/C(=N\[H])N([H])[H])c([H])c4n3[H])n([H])c2c1[H])N([H])[H] | 332.149793 | 41 | 25 | 8 | 4 | 0 | 4 | 4 | 6 | false | false | -67.970985 | -57.628356 | -10.342629 | -67.636441 | -67.708046 | -0.544 | -2.753 | 4.092 | 4.961 | 30.818 | 18.533 | -16.919 | -16.96 | 5.767 | -13.899 | 0.017388 | 0.002662 | 0.002403 | 11,702.576 | 888.752 | 1,481.254 | 14,072.582 | 79.518 | 2.981 | 4.968 | 87.467 | 71.499 | 35.928 | 43.278 | 150.705 | -0.360011 | -0.258009 | 0.102001 | -0.30901 | 22,872.966327 | 238.872435 | -1,094.360736 | -1,086.786909 | -7.573828 | -0.457473 | -2.316299 | 3.596868 | 4.302555 | 0.017378 | 0.002663 | 0.002404 | -106.040534 | 1,941.429763 | -5,340.312054 | 2,410.589237 | -0.287675 | 0.02016 | 0.307834 |
CHEMBL99954 | conf_02 | [H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[P@@](=O)(O[H])C([H])([H])Oc1c(-c2c([H])c([H])c(F)c(C([H])([H])[H])c2[H])c([H])c(C([H])([H])[H])c([H])c1C([H])([H])[H] | 410.129453 | 52 | 28 | 8 | 13 | 2 | 2 | 6 | 3 | false | false | -86.832877 | -74.908674 | -11.924203 | -86.401711 | -86.49267 | -0.297 | 2.122 | 0.676 | 2.246 | 13.29 | 7.102 | 1.19 | 8.017 | -7.482 | -14.48 | 0.00745 | 0.004653 | 0.003619 | 17,481.81 | 888.752 | 1,481.254 | 19,851.816 | 106.72 | 2.981 | 4.968 | 114.669 | 111.725 | 35.808 | 43.907 | 191.439 | -0.372469 | -0.24161 | 0.130859 | -0.307039 | 31,230.618227 | 273.726155 | -1,667.699072 | -1,658.635784 | -9.063288 | 0.170495 | 1.602066 | 1.435887 | 2.158114 | 0.007372 | 0.004651 | 0.003599 | -141.132689 | 3,110.859669 | -8,474.645628 | 3,837.269906 | -0.289034 | 0.041765 | 0.330798 |
CHEMBL99954 | conf_00 | [H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[P@@](=O)(O[H])C([H])([H])Oc1c(-c2c([H])c([H])c(F)c(C([H])([H])[H])c2[H])c([H])c(C([H])([H])[H])c([H])c1C([H])([H])[H] | 410.129453 | 52 | 28 | 8 | 13 | 2 | 2 | 6 | 3 | false | false | -86.833698 | -74.908674 | -11.925024 | -86.402711 | -86.494211 | -2.348 | 2.415 | -5.769 | 6.682 | 7.332 | -3.946 | -3.891 | -9.115 | 3.889 | -3.44 | 0.007039 | 0.003517 | 0.002837 | 17,347.606 | 888.752 | 1,481.254 | 19,717.613 | 105.892 | 2.981 | 4.968 | 113.841 | 112.287 | 36.384 | 43.907 | 192.578 | -0.384864 | -0.24994 | 0.134924 | -0.317402 | 31,253.484661 | 273.805782 | -1,667.709533 | -1,658.635784 | -9.073749 | -1.7825 | 1.454009 | -4.682764 | 5.217253 | 0.006952 | 0.003477 | 0.002797 | -141.13013 | 2,971.450564 | -8,196.145308 | 3,698.159881 | -0.298423 | 0.030998 | 0.329422 |
CHEMBL99954 | conf_01 | [H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[P@@](=O)(O[H])C([H])([H])Oc1c(-c2c([H])c([H])c(F)c(C([H])([H])[H])c2[H])c([H])c(C([H])([H])[H])c([H])c1C([H])([H])[H] | 410.129453 | 52 | 28 | 8 | 13 | 2 | 2 | 6 | 3 | false | false | -86.840594 | -74.908674 | -11.93192 | -86.409266 | -86.496992 | -2.778 | 4.25 | 2.791 | 5.794 | 21.724 | 0.83 | -15.956 | 17.562 | -14.126 | -5.768 | 0.007461 | 0.00505 | 0.003783 | 16,705.699 | 888.752 | 1,481.254 | 19,075.705 | 104.638 | 2.981 | 4.968 | 112.587 | 105.048 | 35.681 | 43.907 | 184.635 | -0.394747 | -0.265831 | 0.128916 | -0.330289 | 31,196.349025 | 273.581119 | -1,667.725482 | -1,658.635784 | -9.089699 | -2.083872 | 3.82832 | 2.747948 | 5.152647 | 0.007457 | 0.004938 | 0.00372 | -141.135583 | 3,142.203868 | -8,536.424213 | 3,867.684966 | -0.314831 | 0.038471 | 0.353302 |
CHEMBL99955 | conf_00 | [H]/N=C(/N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[C@]1([H])C([H])([H])N1C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])c3c([H])c(O[H])c([H])c([H])c3C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | 657.461791 | 107 | 48 | 8 | 22 | 6 | 5 | 5 | 5 | false | false | -142.650716 | -119.27928 | -23.371436 | -141.677214 | -141.806892 | 2.524 | -1.927 | 2.854 | 4.27 | 0.841 | 17.115 | -6.734 | 19.139 | 3.747 | 5.893 | 0.002736 | 0.001457 | 0.001165 | 29,684.034 | 888.752 | 1,481.254 | 32,054.04 | 188.959 | 2.981 | 4.968 | 196.908 | 188.533 | 39.083 | 45.313 | 272.93 | -0.331915 | -0.227091 | 0.104825 | -0.279503 | 104,627.53684 | 491.455082 | -2,057.219565 | -2,039.113174 | -18.106391 | 2.353784 | -1.855083 | 2.917443 | 4.182476 | 0.002732 | 0.001453 | 0.001162 | -205.435376 | 6,768.794171 | -16,272.650663 | 7,652.204771 | -0.265578 | 0.052603 | 0.31818 |
CHEMBL99955 | conf_01 | [H]/N=C(/N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[C@]1([H])C([H])([H])N1C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])c3c([H])c(O[H])c([H])c([H])c3C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | 657.461791 | 107 | 48 | 8 | 22 | 6 | 5 | 5 | 5 | false | false | -142.65339 | -119.27928 | -23.37411 | -141.679927 | -141.809756 | -1.535 | -0.394 | 1.103 | 1.931 | -4.439 | 15.542 | 6.765 | -20.479 | 8.797 | -2.326 | 0.002605 | 0.001253 | 0.000933 | 29,528.273 | 888.752 | 1,481.254 | 31,898.279 | 187.828 | 2.981 | 4.968 | 195.777 | 188.433 | 39.503 | 45.313 | 273.249 | -0.343293 | -0.233198 | 0.110095 | -0.288246 | 104,702.402423 | 491.635139 | -2,057.223228 | -2,039.113174 | -18.110054 | -0.930926 | -0.38082 | 0.469907 | 1.110161 | 0.002604 | 0.001249 | 0.000931 | -205.428167 | 6,492.444201 | -15,721.042227 | 7,376.922266 | -0.280856 | 0.047783 | 0.328638 |
CHEMBL99955 | conf_02 | [H]/N=C(/N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[C@]1([H])C([H])([H])N1C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])c3c([H])c(O[H])c([H])c([H])c3C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | 657.461791 | 107 | 48 | 8 | 22 | 6 | 5 | 5 | 5 | false | false | -142.658802 | -119.27928 | -23.379522 | -141.685316 | -141.816041 | -1.474 | -0.066 | 1.2 | 1.902 | -3.442 | 14.277 | 7.227 | -21.037 | 5.898 | -3.785 | 0.002493 | 0.001319 | 0.000941 | 29,605.91 | 888.752 | 1,481.254 | 31,975.916 | 188.035 | 2.981 | 4.968 | 195.984 | 190.334 | 39.487 | 45.313 | 275.134 | -0.343181 | -0.232261 | 0.110919 | -0.287721 | 104,693.718058 | 491.612746 | -2,057.226051 | -2,039.113174 | -18.112877 | -1.044502 | -0.043528 | 0.638259 | 1.224849 | 0.002493 | 0.001315 | 0.000939 | -205.43135 | 6,504.622081 | -15,745.375057 | 7,389.07944 | -0.28113 | 0.047941 | 0.329071 |
CHEMBL99963 | conf_00 | [H]c1c([H])c(C([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 | 313.110279 | 39 | 24 | 3 | 2 | 0 | 5 | 3 | 0 | false | false | -63.679341 | -53.702503 | -9.976838 | -63.362941 | -63.427716 | 1.446 | -0.633 | 1.21 | 1.99 | -5.261 | 5.27 | 8.065 | -1.095 | -0.517 | -2.804 | 0.013158 | 0.005324 | 0.004166 | 9,718.419 | 888.752 | 1,481.254 | 12,088.426 | 68.704 | 2.981 | 4.968 | 76.653 | 58.26 | 34.969 | 43.103 | 136.332 | -0.358759 | -0.291031 | 0.067728 | -0.324895 | 21,417.802169 | 233.323852 | -1,013.39307 | -1,005.773256 | -7.619813 | 2.076796 | -0.528819 | 0.901444 | 2.324937 | 0.013076 | 0.005308 | 0.004166 | -99.055044 | 1,885.462995 | -5,119.52646 | 2,319.754974 | -0.27834 | -0.020425 | 0.257915 |
CHEMBL99963 | conf_01 | [H]c1c([H])c(C([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 | 313.110279 | 39 | 24 | 3 | 2 | 0 | 5 | 3 | 0 | false | false | -63.679341 | -53.702503 | -9.976838 | -63.363022 | -63.428069 | 1.566 | -0.478 | -1.172 | 2.014 | -5.451 | 4.712 | 7.377 | 1.119 | 2.938 | -1.926 | 0.013563 | 0.00518 | 0.004125 | 9,755.286 | 888.752 | 1,481.254 | 12,125.293 | 68.774 | 2.981 | 4.968 | 76.724 | 58.823 | 34.976 | 43.103 | 136.902 | -0.358822 | -0.291028 | 0.067794 | -0.324925 | 21,418.237131 | 233.325995 | -1,013.393111 | -1,005.773256 | -7.619855 | 2.199689 | -0.425972 | -0.804782 | 2.380706 | 0.013558 | 0.005177 | 0.004125 | -99.055193 | 1,883.608581 | -5,115.840398 | 2,317.923265 | -0.279175 | -0.020271 | 0.258904 |
CHEMBL99963 | conf_02 | [H]c1c([H])c(C([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 | 313.110279 | 39 | 24 | 3 | 2 | 0 | 5 | 3 | 0 | false | false | -63.679354 | -53.702503 | -9.976851 | -63.363016 | -63.428195 | 1.67 | 0.427 | -0.999 | 1.993 | -7.132 | -0.822 | 9.605 | -0.115 | 1.611 | -2.473 | 0.013491 | 0.005213 | 0.004149 | 9,762.078 | 888.752 | 1,481.254 | 12,132.085 | 68.773 | 2.981 | 4.968 | 76.722 | 59.108 | 34.969 | 43.103 | 137.18 | -0.358857 | -0.29105 | 0.067807 | -0.324954 | 21,418.404725 | 233.326891 | -1,013.393126 | -1,005.773256 | -7.61987 | 2.247172 | 0.080336 | -0.704323 | 2.356333 | 0.013479 | 0.00521 | 0.004148 | -99.05614 | 1,884.960276 | -5,118.547113 | 2,319.279256 | -0.279139 | -0.020274 | 0.258866 |
CHEMBL99966 | conf_00 | [H]/C(C(=O)N1C([H])([H])C([H])([H])N([C@@]([H])(C#N)c2c(C([H])([H])[H])nc([H])c([H])c2[H])C([H])([H])C1([H])[H])=C(\c1c([H])c([H])c([H])c([H])c1[H])C(F)(F)F | 414.166746 | 51 | 30 | 8 | 5 | 1 | 3 | 4 | 0 | false | false | -87.741446 | -75.764582 | -11.976865 | -87.325699 | -87.411207 | 2.57 | 5.134 | 3.149 | 6.548 | -14.556 | 3.994 | 0.385 | -10.771 | -6.926 | 14.171 | 0.008161 | 0.003357 | 0.002741 | 15,660.207 | 888.752 | 1,481.254 | 18,030.214 | 99.305 | 2.981 | 4.968 | 107.254 | 99.715 | 36.318 | 43.936 | 179.968 | -0.375053 | -0.290884 | 0.084169 | -0.332969 | 31,280.786711 | 272.902211 | -1,443.213455 | -1,434.020297 | -9.193158 | 3.255134 | 4.107084 | 3.419439 | 6.257523 | 0.008047 | 0.003337 | 0.002722 | -134.796463 | 2,999.591513 | -7,934.297397 | 3,626.33761 | -0.315647 | 0.000742 | 0.316388 |
CHEMBL99966 | conf_01 | [H]/C(C(=O)N1C([H])([H])C([H])([H])N([C@@]([H])(C#N)c2c(C([H])([H])[H])nc([H])c([H])c2[H])C([H])([H])C1([H])[H])=C(\c1c([H])c([H])c([H])c([H])c1[H])C(F)(F)F | 414.166746 | 51 | 30 | 8 | 5 | 1 | 3 | 4 | 0 | false | false | -87.740445 | -75.764582 | -11.975863 | -87.325372 | -87.411668 | -1.71 | 4.58 | 3.538 | 6.035 | 17.521 | 14.314 | -22.712 | -30.079 | 5.551 | 5.192 | 0.010628 | 0.002543 | 0.002348 | 15,818.233 | 888.752 | 1,481.254 | 18,188.239 | 99.432 | 2.981 | 4.968 | 107.381 | 101.204 | 36.485 | 43.936 | 181.625 | -0.375366 | -0.282002 | 0.093364 | -0.328684 | 31,344.42487 | 273.193271 | -1,443.211417 | -1,434.020297 | -9.191121 | -1.313535 | 3.106076 | 4.009669 | 5.239325 | 0.010502 | 0.002522 | 0.002327 | -134.795928 | 2,934.575787 | -7,804.863878 | 3,561.919687 | -0.325971 | 0.00991 | 0.335882 |
CHEMBL99966 | conf_02 | [H]/C(C(=O)N1C([H])([H])C([H])([H])N([C@@]([H])(C#N)c2c(C([H])([H])[H])nc([H])c([H])c2[H])C([H])([H])C1([H])[H])=C(\c1c([H])c([H])c([H])c([H])c1[H])C(F)(F)F | 414.166746 | 51 | 30 | 8 | 5 | 1 | 3 | 4 | 0 | false | false | -87.743151 | -75.764582 | -11.978569 | -87.327267 | -87.412774 | 3.726 | -2.623 | -6.008 | 7.541 | 8.387 | 16.052 | -17.578 | -5.818 | 0.999 | 9.191 | 0.011684 | 0.002832 | 0.00272 | 15,688.726 | 888.752 | 1,481.254 | 18,058.732 | 99.262 | 2.981 | 4.968 | 107.212 | 99.89 | 36.138 | 43.936 | 179.964 | -0.368901 | -0.292555 | 0.076345 | -0.330728 | 31,291.421209 | 272.946774 | -1,443.215253 | -1,434.020297 | -9.194957 | 3.684641 | -2.837682 | -4.437023 | 6.427767 | 0.011262 | 0.002826 | 0.002693 | -134.798408 | 3,008.982118 | -7,953.624255 | 3,636.274039 | -0.313135 | -0.002806 | 0.310329 |
CHEMBL99967 | conf_00 | [H]c1nc(N2C([H])([H])C([H])([H])N(C([H])([H])c3nc(-c4c([H])c([H])c([H])c([H])c4[H])n([H])c3[H])C([H])([H])C2([H])[H])c([H])c([H])c1[H] | 319.179696 | 45 | 24 | 5 | 4 | 0 | 4 | 4 | 1 | false | false | -66.040915 | -55.36489 | -10.676025 | -65.653602 | -65.721764 | -0.097 | -1.189 | -0.552 | 1.315 | -5.508 | 3.311 | 9.876 | 6.142 | -3.062 | -4.368 | 0.015315 | 0.006971 | 0.006004 | 10,841.281 | 888.752 | 1,481.254 | 13,211.287 | 74.981 | 2.981 | 4.968 | 82.93 | 66.112 | 34.187 | 43.16 | 143.459 | -0.335354 | -0.248536 | 0.086818 | -0.291945 | 23,869.980037 | 242.3333 | -1,009.387243 | -1,001.328322 | -8.058922 | -0.310887 | -1.713301 | -0.983059 | 1.999614 | 0.015275 | 0.006952 | 0.005998 | -100.111577 | 2,162.763989 | -5,666.886902 | 2,594.894939 | -0.259465 | 0.029898 | 0.289363 |
CHEMBL99967 | conf_01 | [H]c1nc(N2C([H])([H])C([H])([H])N(C([H])([H])c3nc(-c4c([H])c([H])c([H])c([H])c4[H])n([H])c3[H])C([H])([H])C2([H])[H])c([H])c([H])c1[H] | 319.179696 | 45 | 24 | 5 | 4 | 0 | 4 | 4 | 1 | false | false | -66.03604 | -55.36489 | -10.67115 | -65.649106 | -65.719112 | -2.087 | 0.102 | -1.919 | 2.836 | -9.387 | -1.154 | 3.907 | 12.462 | -5.712 | 5.479 | 0.011807 | 0.004288 | 0.003676 | 10,999.192 | 888.752 | 1,481.254 | 13,369.198 | 75.001 | 2.981 | 4.968 | 82.951 | 68.765 | 35.416 | 43.16 | 147.341 | -0.341284 | -0.25108 | 0.090204 | -0.296182 | 23,874.619353 | 242.34813 | -1,009.383924 | -1,001.328322 | -8.055603 | -2.072218 | -0.274761 | -2.26739 | 3.083932 | 0.011807 | 0.004288 | 0.003676 | -100.090702 | 1,949.913348 | -5,241.100148 | 2,381.928431 | -0.263378 | 0.029209 | 0.292587 |
CHEMBL99967 | conf_02 | [H]c1nc(N2C([H])([H])C([H])([H])N(C([H])([H])c3nc(-c4c([H])c([H])c([H])c([H])c4[H])n([H])c3[H])C([H])([H])C2([H])[H])c([H])c([H])c1[H] | 319.179696 | 45 | 24 | 5 | 4 | 0 | 4 | 4 | 1 | false | false | -66.03469 | -55.36489 | -10.6698 | -65.648002 | -65.718037 | -3.82 | 1.347 | -1.784 | 4.428 | -3.616 | -11.019 | 7.662 | 7.866 | -2.067 | -4.046 | 0.018058 | 0.003059 | 0.002729 | 11,036.709 | 888.752 | 1,481.254 | 13,406.715 | 75.053 | 2.981 | 4.968 | 83.002 | 68.617 | 35.626 | 43.16 | 147.403 | -0.341671 | -0.252101 | 0.089571 | -0.296886 | 23,888.059149 | 242.411281 | -1,009.382053 | -1,001.328322 | -8.053731 | -3.552883 | 1.118106 | -1.718952 | 4.102186 | 0.018067 | 0.00306 | 0.00273 | -100.088601 | 1,896.944661 | -5,135.144667 | 2,328.940012 | -0.263306 | 0.028266 | 0.291572 |
CHEMBL9997 | 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])[H])c3c([H])c(OC([H])([H])[H])c([H])c([H])c3n1C([H])([H])C2([H])[H] | 348.183778 | 50 | 26 | 4 | 7 | 0 | 4 | 3 | 1 | false | false | -73.394898 | -61.642969 | -11.751929 | -72.961679 | -73.038629 | -3.52 | 0.305 | -1.929 | 4.025 | -9.086 | 20.042 | -1.338 | 4.34 | 5.362 | 10.424 | 0.012159 | 0.004663 | 0.003686 | 13,401.524 | 888.752 | 1,481.254 | 15,771.53 | 87.786 | 2.981 | 4.968 | 95.736 | 83.234 | 35.301 | 43.419 | 161.954 | -0.355968 | -0.254604 | 0.101365 | -0.305286 | 27,900.017441 | 260.508301 | -1,111.651871 | -1,102.616207 | -9.035663 | -3.292758 | -0.0152 | -1.696669 | 3.70421 | 0.012079 | 0.004633 | 0.003675 | -109.640905 | 2,357.450172 | -6,193.98031 | 2,834.565927 | -0.269628 | 0.015342 | 0.28497 |
CHEMBL9997 | 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])[H])c3c([H])c(OC([H])([H])[H])c([H])c([H])c3n1C([H])([H])C2([H])[H] | 348.183778 | 50 | 26 | 4 | 7 | 0 | 4 | 3 | 1 | false | false | -73.395853 | -61.642969 | -11.752884 | -72.962541 | -73.03879 | -1.034 | 2.041 | 1.027 | 2.508 | 8.159 | 4.256 | 0.758 | 8.819 | -9.92 | -8.917 | 0.012478 | 0.005011 | 0.00428 | 13,251.919 | 888.752 | 1,481.254 | 15,621.925 | 87.486 | 2.981 | 4.968 | 95.435 | 82.007 | 35.055 | 43.419 | 160.481 | -0.346612 | -0.247024 | 0.099588 | -0.296818 | 27,924.432529 | 260.615309 | -1,111.64861 | -1,102.616207 | -9.032403 | -1.250896 | 1.518107 | 0.593357 | 2.05462 | 0.012389 | 0.004984 | 0.004273 | -109.640401 | 2,404.137488 | -6,288.345667 | 2,882.247912 | -0.258896 | 0.021702 | 0.280598 |
CHEMBL9997 | 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])[H])c3c([H])c(OC([H])([H])[H])c([H])c([H])c3n1C([H])([H])C2([H])[H] | 348.183778 | 50 | 26 | 4 | 7 | 0 | 4 | 3 | 1 | false | false | -73.394139 | -61.642969 | -11.75117 | -72.960507 | -73.037478 | 0.559 | -4.758 | 1.652 | 5.068 | 22.87 | -4.35 | -15.205 | 0.406 | 5.617 | -7.665 | 0.008742 | 0.004801 | 0.003211 | 13,340.779 | 888.752 | 1,481.254 | 15,710.785 | 87.51 | 2.981 | 4.968 | 95.459 | 82.843 | 35.737 | 43.419 | 161.999 | -0.343835 | -0.246389 | 0.097446 | -0.295112 | 27,890.657812 | 260.457343 | -1,111.646478 | -1,102.616207 | -9.030271 | 0.739756 | -4.591725 | 1.445879 | 4.870497 | 0.008652 | 0.00479 | 0.003194 | -109.635753 | 2,281.493653 | -6,042.834152 | 2,759.371523 | -0.258188 | 0.024769 | 0.282958 |
CHEMBL99976 | conf_00 | [H]c1nc([H])c([C@@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c5c([H])c([H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H] | 445.146013 | 55 | 32 | 7 | 3 | 1 | 5 | 7 | 0 | false | false | -89.542999 | -76.149263 | -13.393736 | -89.09024 | -89.178544 | 1.487 | 1.029 | -2.364 | 2.977 | 27.76 | -9.725 | -12.007 | -27.25 | 3.581 | -15.753 | 0.008672 | 0.001788 | 0.001645 | 16,611.29 | 888.752 | 1,481.254 | 18,981.297 | 106.517 | 2.981 | 4.968 | 114.466 | 104.307 | 37.391 | 44.152 | 185.85 | -0.373519 | -0.274974 | 0.098544 | -0.324247 | 40,765.214089 | 317.284349 | -1,753.125189 | -1,742.979038 | -10.146151 | 1.121876 | 0.654182 | -1.614898 | 2.072307 | 0.008561 | 0.001757 | 0.001618 | -150.33424 | 3,189.220584 | -8,732.871285 | 3,940.904482 | -0.293887 | 0.014945 | 0.308832 |
CHEMBL99976 | conf_01 | [H]c1nc([H])c([C@@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c5c([H])c([H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H] | 445.146013 | 55 | 32 | 7 | 3 | 1 | 5 | 7 | 0 | false | false | -89.541506 | -76.149263 | -13.392243 | -89.088697 | -89.175997 | 2.521 | 5.436 | 3.38 | 6.881 | 12.641 | 10.765 | 7.472 | 5.163 | -4.011 | -20.113 | 0.005542 | 0.003828 | 0.002648 | 16,483.234 | 888.752 | 1,481.254 | 18,853.24 | 106.471 | 2.981 | 4.968 | 114.421 | 102.979 | 36.606 | 44.152 | 183.737 | -0.381722 | -0.278899 | 0.102823 | -0.330311 | 40,766.434163 | 317.307668 | -1,753.126022 | -1,742.979038 | -10.146984 | 3.054976 | 5.024625 | 3.831718 | 7.018674 | 0.005336 | 0.003828 | 0.002602 | -150.335193 | 3,423.028087 | -9,199.933194 | 4,174.163917 | -0.29613 | 0.011139 | 0.307269 |
CHEMBL99976 | conf_02 | [H]c1nc([H])c([C@@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c5c([H])c([H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H] | 445.146013 | 55 | 32 | 7 | 3 | 1 | 5 | 7 | 0 | false | false | -89.540227 | -76.149263 | -13.390964 | -89.087488 | -89.17568 | -0.963 | 0.43 | 1.505 | 1.837 | 8.042 | 1.847 | -16.565 | -15.892 | 13.942 | 8.523 | 0.008901 | 0.002014 | 0.001905 | 16,615.805 | 888.752 | 1,481.254 | 18,985.812 | 106.534 | 2.981 | 4.968 | 114.483 | 104.364 | 37.101 | 44.152 | 185.616 | -0.376629 | -0.279062 | 0.097568 | -0.327846 | 40,776.491295 | 317.362991 | -1,753.124406 | -1,742.979038 | -10.145369 | -1.845423 | 0.08641 | 1.667254 | 2.488532 | 0.008825 | 0.001982 | 0.001874 | -150.334686 | 3,269.722782 | -8,893.307861 | 4,020.842492 | -0.298917 | 0.010867 | 0.309783 |
CHEMBL99978 | conf_00 | [H]OC(=O)C([H])([H])Oc1c([H])c(C([H])([H])[H])nc2c(OC([H])([H])c3c(Cl)c([H])c([H])c(N(C(=O)C([H])([H])N([H])C(=O)/C([H])=C(\[H])c4c([H])c([H])c(C(=O)N([H])C([H])([H])[H])c([H])c4[H])C([H])([H])[H])c3Cl)c([H])c([H])c([H])c12 | 664.149155 | 76 | 46 | 13 | 15 | 0 | 4 | 8 | 3 | false | false | -135.289049 | -116.744859 | -18.54419 | -134.678918 | -134.801535 | -1.771 | 2.216 | -2.544 | 3.811 | 23.775 | -41.827 | -30.437 | -8.853 | -28.957 | 6.661 | 0.002291 | 0.001589 | 0.001114 | 26,820.576 | 888.752 | 1,481.254 | 29,190.582 | 162.281 | 2.981 | 4.968 | 170.23 | 173.505 | 39.218 | 45.347 | 258.07 | -0.379278 | -0.279395 | 0.099883 | -0.329336 | 79,786.412855 | 440.288751 | -2,939.22392 | -2,925.315788 | -13.908132 | -2.127765 | 2.656362 | -1.763729 | 3.833325 | 0.002278 | 0.001585 | 0.001113 | -233.550077 | 6,356.227375 | -16,681.615678 | 7,619.792353 | -0.291427 | -0.000294 | 0.291133 |
CHEMBL99978 | conf_01 | [H]OC(=O)C([H])([H])Oc1c([H])c(C([H])([H])[H])nc2c(OC([H])([H])c3c(Cl)c([H])c([H])c(N(C(=O)C([H])([H])N([H])C(=O)/C([H])=C(\[H])c4c([H])c([H])c(C(=O)N([H])C([H])([H])[H])c([H])c4[H])C([H])([H])[H])c3Cl)c([H])c([H])c([H])c12 | 664.149155 | 76 | 46 | 13 | 15 | 0 | 4 | 8 | 3 | false | false | -135.286449 | -116.744859 | -18.54159 | -134.676597 | -134.79978 | -1.027 | 2.999 | 5.256 | 6.138 | 32.842 | -15.924 | -43.475 | -26.99 | 5.249 | 10.634 | 0.002046 | 0.001817 | 0.001143 | 26,944.654 | 888.752 | 1,481.254 | 29,314.66 | 162.858 | 2.981 | 4.968 | 170.807 | 174.742 | 39.171 | 45.347 | 259.261 | -0.367152 | -0.281231 | 0.085921 | -0.324191 | 79,774.558337 | 440.241361 | -2,939.205646 | -2,925.315788 | -13.889858 | -1.06931 | 3.182355 | 4.638178 | 5.725688 | 0.002045 | 0.001819 | 0.001143 | -233.554927 | 6,339.266778 | -16,648.569189 | 7,603.726863 | -0.277739 | -0.00343 | 0.274309 |
CHEMBL99978 | conf_02 | [H]OC(=O)C([H])([H])Oc1c([H])c(C([H])([H])[H])nc2c(OC([H])([H])c3c(Cl)c([H])c([H])c(N(C(=O)C([H])([H])N([H])C(=O)/C([H])=C(\[H])c4c([H])c([H])c(C(=O)N([H])C([H])([H])[H])c([H])c4[H])C([H])([H])[H])c3Cl)c([H])c([H])c([H])c12 | 664.149155 | 76 | 46 | 13 | 15 | 0 | 4 | 8 | 3 | false | false | -135.29837 | -116.744859 | -18.553511 | -134.688088 | -134.809108 | 5.076 | 4.725 | -1.477 | 7.09 | 25.685 | -12.289 | -46.886 | -12.587 | -30.98 | 21.201 | 0.003564 | 0.001517 | 0.001315 | 26,417.597 | 888.752 | 1,481.254 | 28,787.604 | 161.361 | 2.981 | 4.968 | 169.31 | 170.701 | 38.66 | 45.347 | 254.708 | -0.371039 | -0.289284 | 0.081756 | -0.330161 | 79,794.439562 | 440.289163 | -2,939.237342 | -2,925.315788 | -13.921554 | 4.55225 | 5.580793 | -1.414043 | 7.339465 | 0.003538 | 0.001509 | 0.001308 | -233.556555 | 6,552.671067 | -17,074.499309 | 7,816.230629 | -0.289574 | -0.009705 | 0.27987 |
CHEMBL99979 | conf_00 | [H]Oc1c2nc3c([H])c([H])c([H])c([H])c3c-2nc(C([H])([H])C([H])([H])[H])n1C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(c2c([H])c([H])c([H])c([H])c2OC([H])([H])[H])C([H])([H])C1([H])[H] | 445.247775 | 64 | 33 | 7 | 10 | 0 | 5 | 7 | 1 | false | false | -94.280636 | -79.388006 | -14.89263 | -93.72446 | -93.812222 | -2.32 | 5.48 | 4.346 | 7.37 | -5.315 | 6.698 | 0.984 | 3.468 | -0.248 | 4.331 | 0.006021 | 0.004906 | 0.003746 | 16,901.677 | 888.752 | 1,481.254 | 19,271.683 | 112.457 | 2.981 | 4.968 | 120.406 | 104.625 | 35.933 | 44.152 | 184.709 | -0.326947 | -0.261296 | 0.065651 | -0.294122 | 44,751.157425 | 327.427212 | -1,432.152514 | -1,420.893304 | -11.25921 | -2.290168 | 5.071807 | 4.313759 | 7.041066 | 0.006011 | 0.004837 | 0.003702 | -140.68693 | 3,788.638663 | -9,484.205503 | 4,404.176231 | -0.244384 | 0.010756 | 0.25514 |
CHEMBL99979 | conf_01 | [H]Oc1c2nc3c([H])c([H])c([H])c([H])c3c-2nc(C([H])([H])C([H])([H])[H])n1C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(c2c([H])c([H])c([H])c([H])c2OC([H])([H])[H])C([H])([H])C1([H])[H] | 445.247775 | 64 | 33 | 7 | 10 | 0 | 5 | 7 | 1 | false | false | -94.278123 | -79.388006 | -14.890117 | -93.721732 | -93.811621 | -2.336 | 4.262 | 3.07 | 5.749 | -16.397 | 22.802 | 9.225 | 4.5 | -4.732 | 7.172 | 0.006242 | 0.00183 | 0.001637 | 17,090.741 | 888.752 | 1,481.254 | 19,460.747 | 112.563 | 2.981 | 4.968 | 120.512 | 107.337 | 37.699 | 44.152 | 189.188 | -0.336906 | -0.268658 | 0.068248 | -0.302782 | 44,701.453694 | 327.231864 | -1,432.141402 | -1,420.893304 | -11.248098 | -3.037861 | 4.30049 | 3.302033 | 6.215 | 0.006188 | 0.001823 | 0.001629 | -140.673269 | 3,258.363692 | -8,422.352822 | 3,872.575592 | -0.249676 | 0.006384 | 0.256061 |
CHEMBL99979 | conf_02 | [H]Oc1c2nc3c([H])c([H])c([H])c([H])c3c-2nc(C([H])([H])C([H])([H])[H])n1C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(c2c([H])c([H])c([H])c([H])c2OC([H])([H])[H])C([H])([H])C1([H])[H] | 445.247775 | 64 | 33 | 7 | 10 | 0 | 5 | 7 | 1 | false | false | -94.275904 | -79.388006 | -14.887898 | -93.719637 | -93.81024 | -6.003 | 1.67 | -2.137 | 6.589 | -27.062 | 20.936 | 12.512 | 0.641 | -0.35 | 14.55 | 0.01303 | 0.001236 | 0.001179 | 17,231.72 | 888.752 | 1,481.254 | 19,601.726 | 112.692 | 2.981 | 4.968 | 120.641 | 108.855 | 37.684 | 44.152 | 190.691 | -0.340229 | -0.267754 | 0.072475 | -0.303992 | 44,709.455456 | 327.262256 | -1,432.139127 | -1,420.893304 | -11.245822 | -7.048321 | 1.612775 | -1.989661 | 7.499241 | 0.012946 | 0.001227 | 0.00117 | -140.670532 | 3,161.334931 | -8,227.961036 | 3,775.210682 | -0.248577 | 0.008286 | 0.256863 |
CHEMBL9998 | conf_00 | [H]c1c([H])c(Sc2c([H])c([H])c(C3=NC([H])([H])C([H])([H])N3[H])c([H])c2[H])c([H])c([H])c1OC([H])([H])[H] | 284.098334 | 36 | 20 | 4 | 5 | 0 | 3 | 4 | 1 | false | false | -55.562754 | -47.114178 | -8.448576 | -55.263255 | -55.329353 | 2.559 | -3.995 | -1.197 | 4.894 | 11.84 | 10.943 | -8.921 | -7.828 | 0.119 | -2.92 | 0.02466 | 0.00395 | 0.00351 | 9,892.69 | 888.752 | 1,481.254 | 12,262.697 | 64.913 | 2.981 | 4.968 | 72.862 | 61.49 | 34.812 | 42.814 | 139.116 | -0.356346 | -0.25553 | 0.100816 | -0.305938 | 17,781.321505 | 211.952393 | -1,201.26707 | -1,194.802917 | -6.464153 | 2.310575 | -3.609488 | -1.073139 | 4.418007 | 0.02335 | 0.003948 | 0.003482 | -98.035367 | 1,517.397335 | -4,652.421259 | 2,031.815007 | -0.271178 | 0.027369 | 0.298547 |
CHEMBL9998 | conf_01 | [H]c1c([H])c(Sc2c([H])c([H])c(C3=NC([H])([H])C([H])([H])N3[H])c([H])c2[H])c([H])c([H])c1OC([H])([H])[H] | 284.098334 | 36 | 20 | 4 | 5 | 0 | 3 | 4 | 1 | false | false | -55.562767 | -47.114178 | -8.448588 | -55.263299 | -55.329428 | 2.331 | -1.561 | 4.244 | 5.088 | 13.832 | 1.804 | -10.846 | -4.819 | 1.923 | -2.985 | 0.024037 | 0.00396 | 0.003547 | 9,893.19 | 888.752 | 1,481.254 | 12,263.196 | 64.919 | 2.981 | 4.968 | 72.868 | 61.543 | 34.824 | 42.814 | 139.181 | -0.356316 | -0.254114 | 0.102201 | -0.305215 | 17,781.042007 | 211.951539 | -1,201.267687 | -1,194.802917 | -6.46477 | 2.115126 | -1.349216 | 3.897061 | 4.634784 | 0.022194 | 0.003953 | 0.003507 | -98.034367 | 1,517.825629 | -4,653.323991 | 2,032.287841 | -0.27257 | 0.029377 | 0.301947 |
CHEMBL9998 | conf_02 | [H]c1c([H])c(Sc2c([H])c([H])c(C3=NC([H])([H])C([H])([H])N3[H])c([H])c2[H])c([H])c([H])c1OC([H])([H])[H] | 284.098334 | 36 | 20 | 4 | 5 | 0 | 3 | 4 | 1 | false | false | -55.562734 | -47.114178 | -8.448556 | -55.263245 | -55.3294 | 0.676 | -4.326 | 0.023 | 4.378 | 4.575 | 3.697 | -3.963 | 15.474 | -0.226 | -0.612 | 0.021751 | 0.004122 | 0.003641 | 9,900.214 | 888.752 | 1,481.254 | 12,270.22 | 64.91 | 2.981 | 4.968 | 72.859 | 61.565 | 34.858 | 42.814 | 139.237 | -0.356827 | -0.256514 | 0.100314 | -0.30667 | 17,781.163342 | 211.951953 | -1,201.267003 | -1,194.802917 | -6.464085 | 0.541291 | -3.911206 | 0.013212 | 3.948507 | 0.020017 | 0.004109 | 0.003583 | -98.034943 | 1,520.939498 | -4,659.511821 | 2,035.363093 | -0.271734 | 0.026554 | 0.298289 |
CHEMBL99981 | conf_00 | [H]ON([H])C(=O)[C@@]([H])(C([H])([H])N(C([H])([H])[H])S(=O)(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[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] | 431.245392 | 66 | 29 | 9 | 13 | 2 | 2 | 5 | 2 | false | false | -94.09093 | -80.226754 | -13.864177 | -93.494081 | -93.588773 | -1.352 | 0.13 | 1.733 | 2.202 | 20.746 | 8.298 | -7.889 | 8.795 | 10.344 | -12.857 | 0.006243 | 0.004138 | 0.003125 | 18,569.911 | 888.752 | 1,481.254 | 20,939.917 | 114.643 | 2.981 | 4.968 | 122.592 | 118.994 | 36.246 | 44.057 | 199.297 | -0.383214 | -0.235147 | 0.148067 | -0.309181 | 38,832.432584 | 292.612237 | -1,721.436411 | -1,710.976798 | -10.459613 | -1.478841 | 0.22798 | 1.226902 | 1.935002 | 0.006246 | 0.004099 | 0.003103 | -146.853603 | 3,543.253692 | -9,402.055825 | 4,284.290198 | -0.314603 | 0.073378 | 0.387981 |
CHEMBL99981 | conf_02 | [H]ON([H])C(=O)[C@@]([H])(C([H])([H])N(C([H])([H])[H])S(=O)(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[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] | 431.245392 | 66 | 29 | 9 | 13 | 2 | 2 | 5 | 2 | false | false | -94.094024 | -80.226754 | -13.86727 | -93.497533 | -93.592208 | 5.785 | -3.467 | 3.228 | 7.477 | 25.913 | 11.142 | -5.02 | -13.714 | 9.935 | -20.894 | 0.00669 | 0.003444 | 0.00272 | 18,606.114 | 888.752 | 1,481.254 | 20,976.12 | 115.171 | 2.981 | 4.968 | 123.12 | 118.706 | 36.497 | 44.057 | 199.261 | -0.378493 | -0.221012 | 0.157481 | -0.299752 | 38,864.119481 | 292.766032 | -1,721.446664 | -1,710.976798 | -10.469866 | 5.52191 | -3.259001 | 2.325671 | 6.820654 | 0.006564 | 0.003367 | 0.002655 | -146.849144 | 3,453.346746 | -9,222.578609 | 4,194.703835 | -0.308001 | 0.078443 | 0.386444 |
CHEMBL99981 | conf_01 | [H]ON([H])C(=O)[C@@]([H])(C([H])([H])N(C([H])([H])[H])S(=O)(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[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] | 431.245392 | 66 | 29 | 9 | 13 | 2 | 2 | 5 | 2 | false | false | -94.092444 | -80.226754 | -13.86569 | -93.495942 | -93.591887 | 0.862 | -5.932 | -1.07 | 6.089 | 18.957 | 23.074 | -11.155 | 13.828 | 0.677 | -7.802 | 0.006825 | 0.003487 | 0.002881 | 18,848.724 | 888.752 | 1,481.254 | 21,218.73 | 115.231 | 2.981 | 4.968 | 123.18 | 121.468 | 36.408 | 44.057 | 201.933 | -0.373129 | -0.209447 | 0.163682 | -0.291288 | 38,879.870184 | 292.779263 | -1,721.435506 | -1,710.976798 | -10.458709 | 0.25883 | -5.077884 | -1.356215 | 5.262245 | 0.006535 | 0.003473 | 0.002818 | -146.85147 | 3,472.977064 | -9,262.407691 | 4,214.913968 | -0.302604 | 0.093108 | 0.395712 |
CHEMBL99982 | conf_00 | [H]c1nc2c([H])c([H])c(N([H])S(=O)(=O)c3sc4c([H])c([H])c(Cl)c([H])c4c3C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c2c(N2C([H])([H])C([H])([H])N([H])C([H])([H])C2([H])[H])c1[H] | 500.110746 | 58 | 33 | 9 | 7 | 0 | 5 | 6 | 2 | false | false | -95.040097 | -81.610131 | -13.429966 | -94.562043 | -94.653357 | -0.577 | 0.859 | -6.265 | 6.351 | 13.139 | -6.161 | -0.8 | 11.375 | -0.264 | -12.339 | 0.007105 | 0.001609 | 0.001461 | 17,533.341 | 888.752 | 1,481.254 | 19,903.347 | 113.299 | 2.981 | 4.968 | 121.249 | 109.874 | 37.812 | 44.502 | 192.187 | -0.356873 | -0.286448 | 0.070425 | -0.32166 | 49,565.951597 | 349.589076 | -2,553.822445 | -2,543.692239 | -10.130206 | -0.837519 | 1.363624 | -5.682079 | 5.903129 | 0.006983 | 0.001556 | 0.001422 | -185.3937 | 3,900.213058 | -11,257.443383 | 4,988.853773 | -0.28328 | -0.006559 | 0.276721 |
CHEMBL99982 | conf_01 | [H]c1nc2c([H])c([H])c(N([H])S(=O)(=O)c3sc4c([H])c([H])c(Cl)c([H])c4c3C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c2c(N2C([H])([H])C([H])([H])N([H])C([H])([H])C2([H])[H])c1[H] | 500.110746 | 58 | 33 | 9 | 7 | 0 | 5 | 6 | 2 | false | false | -95.048763 | -81.610131 | -13.438632 | -94.570376 | -94.661265 | -4.806 | -3.228 | -3.566 | 6.801 | 27.258 | -10.537 | -22.757 | -0.024 | -6.844 | -4.501 | 0.004954 | 0.002532 | 0.002142 | 17,532.375 | 888.752 | 1,481.254 | 19,902.382 | 113.563 | 2.981 | 4.968 | 121.512 | 109.452 | 37.339 | 44.502 | 191.293 | -0.359451 | -0.284898 | 0.074553 | -0.322174 | 49,567.655568 | 349.621255 | -2,553.831336 | -2,543.692239 | -10.139097 | -4.471583 | -3.127525 | -2.832412 | 6.148091 | 0.004888 | 0.002383 | 0.002042 | -185.411153 | 4,097.475829 | -11,651.828093 | 5,185.989352 | -0.278513 | -0.003951 | 0.274562 |
CHEMBL99982 | conf_02 | [H]c1nc2c([H])c([H])c(N([H])S(=O)(=O)c3sc4c([H])c([H])c(Cl)c([H])c4c3C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c2c(N2C([H])([H])C([H])([H])N([H])C([H])([H])C2([H])[H])c1[H] | 500.110746 | 58 | 33 | 9 | 7 | 0 | 5 | 6 | 2 | false | false | -95.048122 | -81.610131 | -13.437991 | -94.570332 | -94.661941 | -2.976 | 0.158 | -4.125 | 5.09 | 25.006 | -11.981 | -16.653 | 4.068 | -2.805 | -8.352 | 0.005485 | 0.002027 | 0.00185 | 17,587.249 | 888.752 | 1,481.254 | 19,957.255 | 113.902 | 2.981 | 4.968 | 121.851 | 110.7 | 37.605 | 44.502 | 192.806 | -0.35838 | -0.286744 | 0.071636 | -0.322562 | 49,556.722427 | 349.574939 | -2,553.82664 | -2,543.692239 | -10.134401 | -3.322429 | 0.19517 | -3.882056 | 5.113412 | 0.005494 | 0.001986 | 0.001817 | -185.406271 | 4,001.224592 | -11,459.2013 | 5,089.608832 | -0.281958 | -0.004243 | 0.277715 |
CHEMBL99983 | conf_00 | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(N([H])[H])nc(-c4c([H])nn(C([H])([H])C5([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C5([H])[H])c4[H])nc32)[C@]([H])(O[H])[C@]1([H])O[H] | 429.212452 | 58 | 31 | 11 | 9 | 4 | 5 | 11 | 4 | false | false | -93.425631 | -79.801159 | -13.624472 | -92.928756 | -93.014994 | 0.854 | -0.259 | 1.627 | 1.855 | -0.587 | 14.624 | 4.018 | -7.538 | -2.138 | -3.431 | 0.006565 | 0.003297 | 0.002449 | 16,018.507 | 888.752 | 1,481.254 | 18,388.514 | 104.078 | 2.981 | 4.968 | 112.027 | 100.798 | 36.664 | 44.042 | 181.504 | -0.370008 | -0.260718 | 0.109291 | -0.315363 | 35,216.56542 | 282.771867 | -1,461.070901 | -1,451.092929 | -9.977973 | -0.402738 | -0.426416 | 1.372006 | 1.492122 | 0.006314 | 0.003228 | 0.002386 | -139.165628 | 3,265.250538 | -8,483.830599 | 3,896.729619 | -0.293525 | 0.020488 | 0.314012 |
CHEMBL99983 | conf_01 | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(N([H])[H])nc(-c4c([H])nn(C([H])([H])C5([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C5([H])[H])c4[H])nc32)[C@]([H])(O[H])[C@]1([H])O[H] | 429.212452 | 58 | 31 | 11 | 9 | 4 | 5 | 11 | 4 | false | false | -93.423694 | -79.801159 | -13.622535 | -92.926481 | -93.013472 | 2.247 | -0.061 | 3.284 | 3.98 | 16.679 | -21.416 | -4.321 | -9.919 | -6.009 | -12.358 | 0.008715 | 0.002286 | 0.002016 | 16,195.069 | 888.752 | 1,481.254 | 18,565.075 | 105.068 | 2.981 | 4.968 | 113.017 | 102.108 | 36.94 | 44.042 | 183.09 | -0.360739 | -0.255264 | 0.105475 | -0.308002 | 35,156.472527 | 282.514165 | -1,461.059045 | -1,451.092929 | -9.966117 | 1.577638 | -0.147695 | 3.547041 | 3.884875 | 0.008668 | 0.002196 | 0.001943 | -139.161321 | 3,177.023645 | -8,307.705138 | 3,808.837153 | -0.286576 | 0.028407 | 0.314983 |
CHEMBL99983 | conf_02 | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(N([H])[H])nc(-c4c([H])nn(C([H])([H])C5([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C5([H])[H])c4[H])nc32)[C@]([H])(O[H])[C@]1([H])O[H] | 429.212452 | 58 | 31 | 11 | 9 | 4 | 5 | 11 | 4 | false | false | -93.428361 | -79.801159 | -13.627202 | -92.931699 | -93.019195 | 4.138 | -3.599 | 2.658 | 6.094 | 6.398 | -1.05 | -3.651 | -3.401 | -4.888 | -2.748 | 0.008668 | 0.002059 | 0.001771 | 16,204.877 | 888.752 | 1,481.254 | 18,574.883 | 104.317 | 2.981 | 4.968 | 112.266 | 102.932 | 37.177 | 44.042 | 184.151 | -0.369027 | -0.259478 | 0.109549 | -0.314252 | 35,204.961396 | 282.717893 | -1,461.072746 | -1,451.092929 | -9.979818 | 2.778428 | -3.572268 | 2.349127 | 5.098937 | 0.008454 | 0.001993 | 0.001719 | -139.161522 | 3,116.695064 | -8,186.785694 | 3,748.230503 | -0.291819 | 0.023324 | 0.315143 |
CHEMBL99987 | conf_00 | [H]c1c([H])c([H])c(-n2c(C([H])([H])C([H])([H])N([H])C(=O)C3([H])C([H])([H])C([H])([H])C3([H])[H])c([H])c3c(OC([H])([H])[H])c([H])c([H])c([H])c32)c([H])c1[H] | 348.183778 | 50 | 26 | 4 | 7 | 0 | 4 | 3 | 1 | false | false | -73.354151 | -61.642969 | -11.711182 | -72.92139 | -72.999733 | -3.342 | 1.777 | -1.975 | 4.27 | -9.007 | 21.109 | 6.632 | -8.82 | 1.17 | 2.375 | 0.00752 | 0.005132 | 0.003299 | 13,435.355 | 888.752 | 1,481.254 | 15,805.361 | 86.783 | 2.981 | 4.968 | 94.732 | 85.676 | 35.793 | 43.419 | 164.888 | -0.354967 | -0.24253 | 0.112438 | -0.298749 | 27,915.122052 | 260.512778 | -1,111.600788 | -1,102.616207 | -8.984581 | -3.063822 | 1.368027 | -1.728592 | 3.774459 | 0.007519 | 0.005104 | 0.003287 | -109.622601 | 2,270.915819 | -6,020.903953 | 2,748.050928 | -0.268127 | 0.03782 | 0.305947 |
CHEMBL99987 | conf_01 | [H]c1c([H])c([H])c(-n2c(C([H])([H])C([H])([H])N([H])C(=O)C3([H])C([H])([H])C([H])([H])C3([H])[H])c([H])c3c(OC([H])([H])[H])c([H])c([H])c([H])c32)c([H])c1[H] | 348.183778 | 50 | 26 | 4 | 7 | 0 | 4 | 3 | 1 | false | false | -73.352891 | -61.642969 | -11.709922 | -72.92016 | -72.99923 | 1.812 | 1.197 | 1.914 | 2.894 | 7.407 | 1.163 | -3.774 | 10.261 | -4.654 | -3.634 | 0.014617 | 0.003469 | 0.002978 | 13,525.202 | 888.752 | 1,481.254 | 15,895.208 | 86.965 | 2.981 | 4.968 | 94.914 | 87.374 | 35.624 | 43.419 | 166.417 | -0.345232 | -0.226659 | 0.118573 | -0.285946 | 27,933.488476 | 260.591515 | -1,111.597332 | -1,102.616207 | -8.981125 | 2.034134 | 0.776233 | 1.58037 | 2.690317 | 0.014572 | 0.00345 | 0.002963 | -109.619968 | 2,268.398566 | -6,016.891047 | 2,746.556422 | -0.258065 | 0.052766 | 0.310832 |
CHEMBL99987 | conf_02 | [H]c1c([H])c([H])c(-n2c(C([H])([H])C([H])([H])N([H])C(=O)C3([H])C([H])([H])C([H])([H])C3([H])[H])c([H])c3c(OC([H])([H])[H])c([H])c([H])c([H])c32)c([H])c1[H] | 348.183778 | 50 | 26 | 4 | 7 | 0 | 4 | 3 | 1 | false | false | -73.35512 | -61.642969 | -11.712151 | -72.922062 | -72.999399 | -3.711 | 1.822 | -2.3 | 4.731 | -12.51 | 22.599 | 11.675 | -12.746 | 2.439 | 0.835 | 0.007756 | 0.005811 | 0.003698 | 13,263.073 | 888.752 | 1,481.254 | 15,633.079 | 86.516 | 2.981 | 4.968 | 94.465 | 83.823 | 35.526 | 43.419 | 162.768 | -0.356947 | -0.243599 | 0.113348 | -0.300273 | 27,906.863473 | 260.467452 | -1,111.598862 | -1,102.616207 | -8.982655 | -3.348113 | 1.420326 | -2.032896 | 4.166516 | 0.007753 | 0.005788 | 0.003689 | -109.62559 | 2,318.251024 | -6,115.333274 | 2,795.152768 | -0.270416 | 0.036462 | 0.306878 |
CHEMBL99989 | conf_00 | [H]O[C@@]([H])(C([H])([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])(OC([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | 715.524785 | 120 | 51 | 11 | 29 | 5 | 3 | 8 | 5 | false | false | -159.988165 | -134.516928 | -25.471237 | -158.880759 | -159.025671 | -0.826 | 4.45 | 0.872 | 4.611 | -4.648 | -17.291 | -4.144 | -18.236 | -6.69 | 8.791 | 0.002168 | 0.001388 | 0.001111 | 33,822.655 | 888.752 | 1,481.254 | 36,192.661 | 207.48 | 2.981 | 4.968 | 215.429 | 220.019 | 39.41 | 45.565 | 304.994 | -0.368705 | -0.229091 | 0.139615 | -0.298898 | 119,935.278316 | 518.457753 | -2,288.717758 | -2,269.06814 | -19.649619 | -0.683225 | 3.653251 | 0.84635 | 3.811738 | 0.002168 | 0.001382 | 0.001107 | -225.759943 | 7,849.324249 | -18,749.246032 | 8,837.109853 | -0.314051 | 0.051293 | 0.365344 |
CHEMBL99989 | conf_01 | [H]O[C@@]([H])(C([H])([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])(OC([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | 715.524785 | 120 | 51 | 11 | 29 | 5 | 3 | 8 | 5 | false | false | -159.991665 | -134.516928 | -25.474736 | -158.884836 | -159.030057 | -3.828 | -4.427 | 2.592 | 6.4 | 24.549 | 16.364 | -35.75 | -3.695 | 0.393 | 11.201 | 0.001847 | 0.001587 | 0.001157 | 33,699.399 | 888.752 | 1,481.254 | 36,069.405 | 207.193 | 2.981 | 4.968 | 215.142 | 220.682 | 39.395 | 45.565 | 305.643 | -0.365577 | -0.232603 | 0.132974 | -0.29909 | 120,001.964173 | 518.609992 | -2,288.723251 | -2,269.06814 | -19.655111 | -3.36725 | -3.796862 | 1.897575 | 5.418055 | 0.00184 | 0.001585 | 0.001153 | -225.76261 | 7,854.544962 | -18,760.384773 | 8,843.02133 | -0.306178 | 0.050896 | 0.357074 |
CHEMBL99989 | conf_02 | [H]O[C@@]([H])(C([H])([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])(OC([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | 715.524785 | 120 | 51 | 11 | 29 | 5 | 3 | 8 | 5 | false | false | -159.975336 | -134.516928 | -25.458408 | -158.868049 | -159.01414 | 6.079 | -2.125 | -1.322 | 6.575 | -27.269 | 25.216 | -4.138 | -9.798 | 9.47 | 31.408 | 0.00261 | 0.001067 | 0.000913 | 33,747.2 | 888.752 | 1,481.254 | 36,117.206 | 206.738 | 2.981 | 4.968 | 214.687 | 222.228 | 39.682 | 45.565 | 307.475 | -0.362695 | -0.231341 | 0.131354 | -0.297018 | 120,085.126779 | 518.791971 | -2,288.709998 | -2,269.06814 | -19.641858 | 6.386433 | -1.584824 | -1.515567 | 6.752417 | 0.00261 | 0.001067 | 0.000913 | -225.758515 | 7,658.284102 | -18,368.258707 | 8,647.16479 | -0.301972 | 0.047724 | 0.349696 |
CHEMBL9999 | conf_00 | [H]c1c([H])c(Sc2c([H])c([H])c(C([H])([H])C3=NC([H])([H])C([H])([H])N3[H])c([H])c2[H])c([H])c([H])c1OC([H])([H])[H] | 298.113984 | 39 | 21 | 4 | 6 | 0 | 3 | 4 | 1 | false | false | -58.727229 | -49.69444 | -9.032789 | -58.398505 | -58.46759 | 0.038 | -2.198 | -2.381 | 3.243 | -0.243 | 11.811 | -2.546 | -14.622 | 7.849 | 2.789 | 0.014234 | 0.004586 | 0.003712 | 10,745.552 | 888.752 | 1,481.254 | 13,115.558 | 69.701 | 2.981 | 4.968 | 77.65 | 67.289 | 35.154 | 42.957 | 145.4 | -0.357069 | -0.23933 | 0.11774 | -0.298199 | 19,917.503156 | 223.496562 | -1,240.541072 | -1,233.606002 | -6.93507 | 0.366898 | -2.195492 | -2.259102 | 3.171488 | 0.013619 | 0.004562 | 0.003654 | -102.224815 | 1,667.00573 | -5,003.30773 | 2,198.012145 | -0.273659 | 0.040972 | 0.314631 |
CHEMBL9999 | conf_01 | [H]c1c([H])c(Sc2c([H])c([H])c(C([H])([H])C3=NC([H])([H])C([H])([H])N3[H])c([H])c2[H])c([H])c([H])c1OC([H])([H])[H] | 298.113984 | 39 | 21 | 4 | 6 | 0 | 3 | 4 | 1 | false | false | -58.726534 | -49.69444 | -9.032093 | -58.397889 | -58.467462 | -0.557 | 1.746 | -2.844 | 3.383 | 3.419 | 18.415 | -4.245 | 11.004 | -6.289 | 0.826 | 0.014615 | 0.004375 | 0.003588 | 10,840.916 | 888.752 | 1,481.254 | 13,210.923 | 69.93 | 2.981 | 4.968 | 77.879 | 68.263 | 35.208 | 42.957 | 146.428 | -0.354968 | -0.237245 | 0.117723 | -0.296107 | 19,921.299756 | 223.517466 | -1,240.539397 | -1,233.606002 | -6.933394 | -0.320988 | 1.659351 | -2.817036 | 3.285144 | 0.013967 | 0.004348 | 0.003529 | -102.226212 | 1,659.058397 | -4,987.620496 | 2,190.27501 | -0.270283 | 0.04344 | 0.313723 |
CHEMBL9999 | conf_02 | [H]c1c([H])c(Sc2c([H])c([H])c(C([H])([H])C3=NC([H])([H])C([H])([H])N3[H])c([H])c2[H])c([H])c([H])c1OC([H])([H])[H] | 298.113984 | 39 | 21 | 4 | 6 | 0 | 3 | 4 | 1 | false | false | -58.7269 | -49.69444 | -9.03246 | -58.398155 | -58.467189 | 1.99 | 3.934 | 1.014 | 4.525 | -16.508 | 6.048 | 4.83 | 2.723 | 3.731 | 11.678 | 0.015313 | 0.004455 | 0.003687 | 10,730.634 | 888.752 | 1,481.254 | 13,100.64 | 69.659 | 2.981 | 4.968 | 77.608 | 67.222 | 35.117 | 42.957 | 145.295 | -0.358134 | -0.241951 | 0.116183 | -0.300043 | 19,917.207285 | 223.494321 | -1,240.540763 | -1,233.606002 | -6.93476 | 2.075523 | 3.407263 | 1.236414 | 4.176836 | 0.014474 | 0.004437 | 0.003625 | -102.225481 | 1,669.199359 | -5,007.502188 | 2,200.014092 | -0.274651 | 0.038665 | 0.313316 |
CHEMBL99992 | conf_01 | [H]Oc1nc(C([H])([H])[H])c(C([H])([H])C([H])([H])[H])c([H])c1N([H])C([H])([H])c1nc2c([H])c([H])c([H])c(C([H])([H])[H])c2o1 | 297.147727 | 41 | 22 | 5 | 8 | 0 | 3 | 5 | 2 | false | false | -63.047548 | -53.314897 | -9.732651 | -62.697872 | -62.768251 | 0.816 | 0.127 | -1.588 | 1.791 | -1.82 | -5.259 | 3.973 | -3.444 | -1.045 | -2.153 | 0.013284 | 0.007972 | 0.006946 | 11,401.078 | 888.752 | 1,481.254 | 13,771.085 | 74.133 | 2.981 | 4.968 | 82.082 | 71.129 | 34.05 | 42.947 | 148.126 | -0.350808 | -0.252208 | 0.0986 | -0.301508 | 19,082.071607 | 214.659343 | -972.973934 | -965.635663 | -7.338271 | 0.941382 | 0.232201 | -1.169271 | 1.518984 | 0.012725 | 0.007971 | 0.006797 | -94.582663 | 1,849.389237 | -4,995.648256 | 2,267.900633 | -0.267135 | 0.034159 | 0.301295 |
CHEMBL99992 | conf_02 | [H]Oc1nc(C([H])([H])[H])c(C([H])([H])C([H])([H])[H])c([H])c1N([H])C([H])([H])c1nc2c([H])c([H])c([H])c(C([H])([H])[H])c2o1 | 297.147727 | 41 | 22 | 5 | 8 | 0 | 3 | 5 | 2 | false | false | -63.043127 | -53.314897 | -9.72823 | -62.693944 | -62.765978 | 0.496 | 0.109 | -0.963 | 1.088 | 9.5 | -6.739 | -1.396 | -6.122 | -1.847 | -8.104 | 0.024813 | 0.003559 | 0.003268 | 11,627.4 | 888.752 | 1,481.254 | 13,997.406 | 74.593 | 2.981 | 4.968 | 82.542 | 73.682 | 34.98 | 42.947 | 151.609 | -0.348149 | -0.252982 | 0.095168 | -0.300566 | 19,087.058309 | 214.694794 | -972.968793 | -965.635663 | -7.333131 | 0.530432 | 0.291082 | -0.728161 | 0.946734 | 0.024551 | 0.003519 | 0.003236 | -94.575699 | 1,680.531837 | -4,657.590417 | 2,098.692663 | -0.265003 | 0.034061 | 0.299065 |
CHEMBL99992 | conf_00 | [H]Oc1nc(C([H])([H])[H])c(C([H])([H])C([H])([H])[H])c([H])c1N([H])C([H])([H])c1nc2c([H])c([H])c([H])c(C([H])([H])[H])c2o1 | 297.147727 | 41 | 22 | 5 | 8 | 0 | 3 | 5 | 2 | false | false | -63.047522 | -53.314897 | -9.732625 | -62.697746 | -62.768844 | 1.472 | 0.122 | 1.228 | 1.921 | 0.105 | -5.075 | 2.555 | 4.171 | 0.652 | -2.66 | 0.013146 | 0.007368 | 0.006422 | 11,474.676 | 888.752 | 1,481.254 | 13,844.683 | 74.139 | 2.981 | 4.968 | 82.088 | 72.474 | 34.217 | 42.947 | 149.638 | -0.350051 | -0.252968 | 0.097083 | -0.301509 | 19,076.70911 | 214.631752 | -972.974056 | -965.635663 | -7.338393 | 1.472842 | 0.171771 | 0.829149 | 1.698899 | 0.012755 | 0.00737 | 0.006331 | -94.581902 | 1,822.61716 | -4,942.145938 | 2,241.168131 | -0.266474 | 0.034304 | 0.300777 |
CHEMBL99993 | conf_00 | [H]Oc1c([H])c([H])c(C(=O)C([H])([H])n2c(=O)n(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])c3c([H])c([H])c([H])c([H])c32)c([H])c1O[H] | 374.126657 | 46 | 28 | 6 | 7 | 0 | 4 | 6 | 2 | false | false | -78.459176 | -66.817286 | -11.64189 | -78.086391 | -78.16252 | -2.399 | 1.202 | -2.125 | 3.422 | 3.654 | -0.871 | 6.818 | -12.731 | 14.094 | -10.472 | 0.00723 | 0.006479 | 0.004329 | 13,254.81 | 888.752 | 1,481.254 | 15,624.816 | 88.402 | 2.981 | 4.968 | 96.351 | 81.262 | 35.331 | 43.633 | 160.226 | -0.374378 | -0.275707 | 0.098671 | -0.325042 | 28,266.06311 | 265.388023 | -1,258.320105 | -1,249.55461 | -8.765495 | -1.903133 | 0.784234 | -1.70342 | 2.671812 | 0.007156 | 0.006366 | 0.004273 | -120.445459 | 2,650.565919 | -6,981.550767 | 3,193.153114 | -0.285937 | 0.018336 | 0.304273 |
CHEMBL99993 | conf_01 | [H]Oc1c([H])c([H])c(C(=O)C([H])([H])n2c(=O)n(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])c3c([H])c([H])c([H])c([H])c32)c([H])c1O[H] | 374.126657 | 46 | 28 | 6 | 7 | 0 | 4 | 6 | 2 | false | false | -78.445224 | -66.817286 | -11.627938 | -78.07311 | -78.151044 | -2.564 | 4.651 | -3.754 | 6.504 | -1.482 | 19.202 | -0.446 | -14.827 | 5.81 | 1.928 | 0.009231 | 0.003946 | 0.003851 | 13,572.581 | 888.752 | 1,481.254 | 15,942.588 | 89.058 | 2.981 | 4.968 | 97.007 | 84.697 | 35.697 | 43.633 | 164.027 | -0.373447 | -0.277116 | 0.096331 | -0.325281 | 28,243.106548 | 265.271708 | -1,258.303735 | -1,249.55461 | -8.749125 | -2.53866 | 3.745155 | -3.368875 | 5.640948 | 0.00914 | 0.003886 | 0.003809 | -120.439763 | 2,571.691109 | -6,823.849918 | 3,114.333484 | -0.285021 | 0.019641 | 0.304661 |
CHEMBL99993 | conf_02 | [H]Oc1c([H])c([H])c(C(=O)C([H])([H])n2c(=O)n(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])c3c([H])c([H])c([H])c([H])c32)c([H])c1O[H] | 374.126657 | 46 | 28 | 6 | 7 | 0 | 4 | 6 | 2 | false | false | -78.459185 | -66.817286 | -11.641899 | -78.086394 | -78.162533 | -2.536 | 1.128 | -1.995 | 3.419 | 3.109 | -0.477 | 5.839 | -13.741 | 13.614 | -8.948 | 0.007268 | 0.006452 | 0.004301 | 13,257.792 | 888.752 | 1,481.254 | 15,627.798 | 88.409 | 2.981 | 4.968 | 96.358 | 81.278 | 35.336 | 43.633 | 160.247 | -0.374384 | -0.275496 | 0.098888 | -0.32494 | 28,265.907842 | 265.386765 | -1,258.31978 | -1,249.55461 | -8.76517 | -2.018176 | 0.722659 | -1.594195 | 2.671466 | 0.007193 | 0.006344 | 0.004245 | -120.445569 | 2,649.406297 | -6,979.245747 | 3,192.008054 | -0.285868 | 0.018578 | 0.304445 |
CHEMBL99994 | conf_00 | [H]Oc1c2nc3c([H])c([H])c([H])c([H])c3c-2nc([H])n1C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(c2c([H])c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c2[H])C([H])([H])C1([H])[H] | 429.252861 | 63 | 32 | 6 | 5 | 0 | 5 | 6 | 1 | false | false | -90.215456 | -75.620399 | -14.595057 | -89.664085 | -89.750792 | 3.169 | 3.807 | -3.51 | 6.071 | -32.224 | -14.854 | 19.956 | 14.531 | -6.783 | 12.269 | 0.007847 | 0.001741 | 0.001547 | 16,322.652 | 888.752 | 1,481.254 | 18,692.659 | 109.879 | 2.981 | 4.968 | 117.828 | 100.87 | 37.578 | 44.043 | 182.49 | -0.33567 | -0.268862 | 0.066808 | -0.302266 | 43,212.826908 | 322.513532 | -1,357.012243 | -1,345.916625 | -11.095618 | 3.869737 | 3.847867 | -3.824307 | 6.663803 | 0.007753 | 0.001682 | 0.001501 | -134.619842 | 3,062.894619 | -7,928.300944 | 3,643.0698 | -0.251597 | 0.008379 | 0.259976 |
CHEMBL99994 | conf_01 | [H]Oc1c2nc3c([H])c([H])c([H])c([H])c3c-2nc([H])n1C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(c2c([H])c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c2[H])C([H])([H])C1([H])[H] | 429.252861 | 63 | 32 | 6 | 5 | 0 | 5 | 6 | 1 | false | false | -90.218137 | -75.620399 | -14.597738 | -89.666966 | -89.75389 | 2.745 | 4.244 | 3.413 | 6.1 | -23.435 | -13.961 | 19.409 | -8.832 | 5.506 | 4.026 | 0.008556 | 0.001821 | 0.001657 | 16,351.393 | 888.752 | 1,481.254 | 18,721.399 | 109.869 | 2.981 | 4.968 | 117.818 | 101.524 | 37.379 | 44.043 | 182.946 | -0.342994 | -0.271117 | 0.071878 | -0.307055 | 43,219.701887 | 322.533369 | -1,357.017365 | -1,345.916625 | -11.10074 | 3.349166 | 4.5929 | 3.476826 | 6.66333 | 0.008464 | 0.001755 | 0.001601 | -134.622432 | 3,108.233295 | -8,018.951808 | 3,688.381093 | -0.252243 | 0.00444 | 0.256683 |
CHEMBL99994 | conf_02 | [H]Oc1c2nc3c([H])c([H])c([H])c([H])c3c-2nc([H])n1C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(c2c([H])c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c2[H])C([H])([H])C1([H])[H] | 429.252861 | 63 | 32 | 6 | 5 | 0 | 5 | 6 | 1 | false | false | -90.215394 | -75.620399 | -14.594995 | -89.664299 | -89.751698 | 4.194 | 0.465 | -2.026 | 4.68 | -37.618 | -4.502 | 19.85 | 13.511 | -0.612 | 17.768 | 0.011858 | 0.001236 | 0.001183 | 16,447.702 | 888.752 | 1,481.254 | 18,817.708 | 110.01 | 2.981 | 4.968 | 117.959 | 102.131 | 37.774 | 44.043 | 183.948 | -0.345474 | -0.273861 | 0.071613 | -0.309668 | 43,218.96525 | 322.527289 | -1,357.013209 | -1,345.916625 | -11.096584 | 5.011465 | 0.3747 | -2.483639 | 5.605679 | 0.01162 | 0.001194 | 0.001147 | -134.615444 | 2,945.967842 | -7,693.904796 | 3,525.592301 | -0.255912 | 0.003033 | 0.258945 |
CHEMBL99995 | conf_00 | [H]ON=C1C([H])([H])C([H])([H])C(=C([H])[C@@]([H])(N(O[H])C([H])=O)C([H])([H])S(=O)(=O)c2c([H])c([H])c(OC([H])([H])c3c([H])c(C([H])([H])[H])nc4c([H])c([H])c([H])c([H])c34)c([H])c2[H])C([H])([H])C1([H])[H] | 523.177707 | 66 | 37 | 10 | 11 | 1 | 4 | 8 | 2 | false | false | -108.921671 | -93.399573 | -15.522098 | -108.375243 | -108.476166 | 2.163 | 1.883 | -3.634 | 4.631 | 13.292 | -6.427 | -15.134 | -0.848 | 8.373 | 1.842 | 0.006543 | 0.00127 | 0.001158 | 20,454.552 | 888.752 | 1,481.254 | 22,824.558 | 130.177 | 2.981 | 4.968 | 138.126 | 129.418 | 38.359 | 44.633 | 212.409 | -0.366083 | -0.274781 | 0.091302 | -0.320432 | 53,907.041817 | 360.350198 | -2,058.085438 | -2,046.520232 | -11.565206 | 2.480185 | 1.999956 | -3.247085 | 4.549143 | 0.006414 | 0.001266 | 0.001158 | -177.337137 | 4,177.786213 | -11,121.619657 | 5,063.144804 | -0.310082 | 0.004692 | 0.314774 |
CHEMBL99995 | conf_01 | [H]ON=C1C([H])([H])C([H])([H])C(=C([H])[C@@]([H])(N(O[H])C([H])=O)C([H])([H])S(=O)(=O)c2c([H])c([H])c(OC([H])([H])c3c([H])c(C([H])([H])[H])nc4c([H])c([H])c([H])c([H])c34)c([H])c2[H])C([H])([H])C1([H])[H] | 523.177707 | 66 | 37 | 10 | 11 | 1 | 4 | 8 | 2 | false | false | -108.919214 | -93.399573 | -15.519641 | -108.372667 | -108.475484 | -5.724 | -1.627 | 0.719 | 5.993 | -8.825 | 30.004 | -0.859 | -9.571 | 6.733 | 9.683 | 0.005794 | 0.001141 | 0.001069 | 20,785.272 | 888.752 | 1,481.254 | 23,155.278 | 130.656 | 2.981 | 4.968 | 138.605 | 133.099 | 38.666 | 44.633 | 216.398 | -0.371897 | -0.281347 | 0.090549 | -0.326622 | 53,865.474405 | 360.217321 | -2,058.088569 | -2,046.520232 | -11.568337 | -4.888035 | -1.326767 | 0.793042 | 5.126608 | 0.00572 | 0.00114 | 0.001067 | -177.331783 | 4,049.116288 | -10,864.204707 | 4,934.386034 | -0.315779 | -0.001806 | 0.313973 |
CHEMBL99995 | conf_02 | [H]ON=C1C([H])([H])C([H])([H])C(=C([H])[C@@]([H])(N(O[H])C([H])=O)C([H])([H])S(=O)(=O)c2c([H])c([H])c(OC([H])([H])c3c([H])c(C([H])([H])[H])nc4c([H])c([H])c([H])c([H])c34)c([H])c2[H])C([H])([H])C1([H])[H] | 523.177707 | 66 | 37 | 10 | 11 | 1 | 4 | 8 | 2 | false | false | -108.915643 | -93.399573 | -15.51607 | -108.369112 | -108.471802 | -1.571 | -4.308 | -0.539 | 4.617 | 19.576 | 4.686 | -15.759 | -10.022 | 16.915 | -3.817 | 0.004407 | 0.001696 | 0.001436 | 20,752.017 | 888.752 | 1,481.254 | 23,122.023 | 130.611 | 2.981 | 4.968 | 138.56 | 133.245 | 38.251 | 44.633 | 216.129 | -0.370539 | -0.280768 | 0.089771 | -0.325654 | 53,887.828391 | 360.294052 | -2,058.084419 | -2,046.520232 | -11.564188 | -1.132303 | -3.469928 | -0.513452 | 3.685939 | 0.004293 | 0.001694 | 0.001427 | -177.329858 | 4,212.067113 | -11,190.073876 | 5,097.309437 | -0.314585 | -0.002303 | 0.312282 |
CHEMBL99999 | 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(C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | 432.226037 | 63 | 31 | 8 | 12 | 3 | 3 | 6 | 3 | false | false | -95.908728 | -81.654555 | -14.254173 | -95.355512 | -95.447753 | 4.534 | 1.527 | 2.664 | 5.476 | -20.386 | -5.408 | 12.432 | -25.879 | 6.428 | 7.954 | 0.006112 | 0.003625 | 0.00261 | 17,763.51 | 888.752 | 1,481.254 | 20,133.517 | 112.489 | 2.981 | 4.968 | 120.438 | 113.497 | 36.578 | 44.063 | 194.137 | -0.386637 | -0.238579 | 0.148058 | -0.312608 | 37,872.67198 | 292.854683 | -1,455.150611 | -1,444.340967 | -10.809644 | 4.478029 | 1.695362 | 2.595481 | 5.446422 | 0.006071 | 0.003626 | 0.002604 | -139.373128 | 3,354.327447 | -8,654.052665 | 3,984.009201 | -0.306536 | 0.045682 | 0.352218 |
CHEMBL99999 | 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(C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | 432.226037 | 63 | 31 | 8 | 12 | 3 | 3 | 6 | 3 | false | false | -95.908867 | -81.654555 | -14.254312 | -95.355799 | -95.449651 | 6.646 | 1.484 | -2.356 | 7.206 | -40.996 | -10.229 | 24.54 | 25.687 | -0.678 | 16.456 | 0.011794 | 0.001987 | 0.001848 | 18,037.9 | 888.752 | 1,481.254 | 20,407.907 | 112.935 | 2.981 | 4.968 | 120.885 | 116.599 | 36.865 | 44.063 | 197.527 | -0.387223 | -0.2411 | 0.146123 | -0.314161 | 37,865.302832 | 292.823338 | -1,455.14939 | -1,444.340967 | -10.808424 | 6.806544 | 1.352099 | -2.856344 | 7.504393 | 0.011544 | 0.001905 | 0.001771 | -139.376032 | 3,219.021575 | -8,383.072053 | 3,848.336966 | -0.308842 | 0.042495 | 0.351337 |
CHEMBL99999 | 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(C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | 432.226037 | 63 | 31 | 8 | 12 | 3 | 3 | 6 | 3 | false | false | -95.903029 | -81.654555 | -14.248474 | -95.349896 | -95.442839 | -3.451 | -1.073 | -0.574 | 3.66 | 14.602 | 3.273 | -6.455 | -20.268 | 7.811 | -8.147 | 0.00471 | 0.004499 | 0.002763 | 17,897.752 | 888.752 | 1,481.254 | 20,267.758 | 112.834 | 2.981 | 4.968 | 120.783 | 114.986 | 36.565 | 44.063 | 195.614 | -0.372229 | -0.254323 | 0.117906 | -0.313276 | 37,884.736287 | 292.905379 | -1,455.141787 | -1,444.340967 | -10.800821 | -3.093255 | -0.864683 | -0.896374 | 3.334575 | 0.004693 | 0.004487 | 0.002762 | -139.371195 | 3,362.157508 | -8,669.901084 | 3,992.035734 | -0.291638 | 0.058984 | 0.350622 |
Subsets and Splits