label
int64 | Standardized_SMILES
string | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | SPS
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAmideBonds
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumAtomStereoCenters
int64 | NumBridgeheadAtoms
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumHeterocycles
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | NumSpiroAtoms
int64 | NumUnspecifiedAtomStereoCenters
int64 | Phi
float64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 |
C[C@H](Cc1ccccc1)/N=C/C(Cl)(Cl)Cl
| 5.561781 | 5.561781 | 0.113912 | -1.397869 | 0.576617 | 14.4 | 264.583 | 252.487 | 263.003532 | 82 | 0 | 0.224991 | -0.289692 | 0.289692 | 0.224991 | 1.266667 | 1.866667 | 2.4 | 35.582515 | 10.086195 | 2.153227 | -2.078218 | 2.229203 | -2.090185 | 6.741575 | 0.742277 | 2.153547 | 2.502485 | 316.354961 | 11.311555 | 8.329666 | 10.597453 | 6.972145 | 4.621855 | 5.755749 | 3.358527 | 5.727467 | 1.849339 | 2.142109 | 1.219665 | 1.388696 | -0.24 | 1,774.523116 | 12.827751 | 5.737807 | 6.033192 | 105.061235 | 0 | 0 | 0 | 3.792536 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 65.134655 | 18.90801 | 0 | 12.256441 | 0 | 41.01742 | 0 | 0 | 4.992405 | 23.178936 | 0 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 34.80282 | 16.048977 | 6.420822 | 0 | 12.487189 | 35.32424 | 0 | 0 | 0 | 12.36 | 3.792536 | 0 | 0 | 6.041841 | 0 | 6.420822 | 11.778052 | 0 | 25.122838 | 17.125139 | 34.80282 | -1.397869 | 16.685344 | 4.169853 | 0 | 1.228211 | 0 | 10.213999 | 2.197778 | 1.986019 | 0 | 0.363636 | 15 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 4 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 4.906877 | 1 | 4.0586 | 68.39 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12
| 13.369498 | 13.369498 | 0.049847 | -2.973792 | 0.324943 | 31.515152 | 476.869 | 455.701 | 476.098643 | 174 | 0 | 0.255451 | -0.509649 | 0.509649 | 0.255451 | 1.181818 | 1.787879 | 2.333333 | 35.495692 | 9.560954 | 2.666363 | -2.52276 | 2.552907 | -2.677599 | 6.343925 | -0.159041 | 2.71651 | 2.087755 | 1,232.995047 | 24.729168 | 17.53455 | 18.290479 | 15.277392 | 9.814219 | 10.192184 | 8.555648 | 8.962848 | 6.672155 | 6.987126 | 5.26794 | 5.546795 | -3.18 | 12,340,718.311007 | 22.994207 | 7.158608 | 2.687971 | 192.0429 | 31.266304 | 22.840946 | 11.384296 | 5.783245 | 5.90718 | 0 | 19.283521 | 0 | 0 | 0 | 18.179876 | 31.801183 | 16.503991 | 29.200269 | 39.916249 | 34.647714 | 0 | 4.89991 | 17.56948 | 17.746858 | 14.095344 | 57.525745 | 0 | 5.749512 | 5.733667 | 0 | 5.749512 | 11.60094 | 79.748418 | 9.589074 | 11.835812 | 15.92144 | 41.376209 | 5.022633 | 5.573105 | 0 | 181.62 | 75.47039 | 39.916249 | 0 | 21.722641 | 0 | 6.066367 | 25.061621 | 0 | 0 | 6.578936 | 17.334607 | 0 | 6.238874 | 39.839141 | 55.091288 | 0.528407 | -9.169987 | 1.132546 | -1.752924 | 3.890738 | 2.896362 | 0.318182 | 33 | 7 | 10 | 3 | 0 | 3 | 1 | 1 | 0 | 1 | 5 | 0 | 9 | 6 | 11 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 4.988076 | 4 | 0.2155 | 115.4039 | 0 | 4 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
COc1cccc([C@@]2(C)CCCC[C@@H]2CN)c1
| 5.955499 | 5.955499 | 0.22375 | 0.22375 | 0.87034 | 29 | 233.355 | 210.171 | 233.177964 | 94 | 0 | 0.118654 | -0.496758 | 0.496758 | 0.118654 | 1.411765 | 2.235294 | 2.941176 | 16.465289 | 9.636128 | 2.366396 | -2.414197 | 2.432127 | -2.390316 | 5.3416 | 0.208888 | 2.391203 | 2.334571 | 376.939499 | 12.303119 | 10.907884 | 10.907884 | 8.202855 | 6.550713 | 6.550713 | 5.32783 | 5.32783 | 4.41347 | 4.41347 | 3.14197 | 3.14197 | -1.02 | 8,873.755749 | 12.437269 | 5.09129 | 2.320384 | 104.163487 | 10.47053 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31.898115 | 48.415482 | 0 | 7.109798 | 4.736863 | 0 | 0 | 0 | 11.651574 | 38.022014 | 13.654554 | 29.82892 | 0 | 5.749512 | 10.47053 | 0 | 5.749512 | 0 | 13.654554 | 5.41499 | 5.917906 | 38.170475 | 24.265468 | 0 | 0 | 0 | 35.25 | 0 | 0 | 0 | 5.41499 | 5.917906 | 12.294268 | 31.246738 | 7.109798 | 6.066367 | 25.122838 | 10.47053 | 5.328294 | 0 | 0 | 0 | 7.560731 | 1.549469 | 8.485336 | 5.122896 | 3.14501 | 1.724932 | 0.6 | 17 | 2 | 2 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 2 | 0 | 2 | 1 | 2 | 0 | 3 | 1 | 0 | 1 | 0 | 0 | 3.724808 | 2 | 3.1018 | 71.3584 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
C[C@H](N)Cc1ccc(O)c(O)c1
| 9.122171 | 9.122171 | 0.063836 | -0.094051 | 0.575237 | 12.833333 | 167.208 | 154.104 | 167.094629 | 66 | 0 | 0.157163 | -0.50426 | 0.50426 | 0.157163 | 1.333333 | 2 | 2.5 | 16.302879 | 10.076806 | 2.015696 | -2.052631 | 2.245624 | -2.170246 | 5.401415 | 0.402734 | 1.956738 | 2.822491 | 271.231087 | 9.137828 | 6.988285 | 6.988285 | 5.592224 | 3.857733 | 3.857733 | 3.004475 | 3.004475 | 1.597503 | 1.597503 | 1.067768 | 1.067768 | -1.22 | 420.698637 | 8.872764 | 3.451271 | 2.134223 | 71.454588 | 15.946722 | 0 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 31.040744 | 6.041841 | 0 | 10.213055 | 0 | 0 | 0 | 5.733667 | 19.3864 | 0 | 23.762553 | 0 | 11.499024 | 5.733667 | 0 | 11.499024 | 0 | 16.254896 | 6.420822 | 0 | 12.487189 | 18.199101 | 0 | 0 | 0 | 66.48 | 0 | 0 | 0 | 17.540864 | 6.420822 | 5.563451 | 12.132734 | 6.066367 | 6.923737 | 0 | 15.946722 | 0 | 0 | 0 | 18.118752 | 6.499256 | -0.183727 | 4.804067 | 0.702222 | 1.892763 | 0 | 0.333333 | 12 | 4 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 3 | 3 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2.551859 | 1 | 0.9875 | 47.125 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
C#CCNCc1cn([C@H]2CCN(C(=O)C3CCC=CCC3)C2)nn1
| 12.733716 | 12.733716 | 0.178722 | 0.178722 | 0.50592 | 21.625 | 327.432 | 302.232 | 327.20591 | 128 | 0 | 0.225276 | -0.340231 | 0.340231 | 0.225276 | 1.333333 | 2.125 | 2.875 | 16.153758 | 9.98328 | 2.314468 | -2.220902 | 2.26289 | -2.342339 | 5.787986 | -0.134493 | 3.17486 | 1.529868 | 619.59879 | 16.77781 | 14.025165 | 14.025165 | 11.775188 | 8.763253 | 8.763253 | 6.547349 | 6.547349 | 4.819585 | 4.819585 | 3.473512 | 3.473512 | -2.13 | 471,377.815175 | 16.718174 | 8.112488 | 4.035857 | 142.83499 | 10.216698 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 4.681803 | 0 | 11.522032 | 23.28586 | 32.104108 | 25.552175 | 24.477369 | 4.794537 | 5.90718 | 0 | 25.210568 | 5.917906 | 44.690705 | 19.634269 | 24.042812 | 0 | 12.343784 | 5.316789 | 0 | 0 | 0 | 45.435229 | 11.339294 | 18.26169 | 43.839877 | 18.348884 | 0 | 0 | 0 | 63.05 | 0 | 4.794537 | 0 | 11.959747 | 18.996693 | 50.887549 | 0 | 0 | 15.778556 | 33.70133 | 6.42335 | 1.897635 | 0 | 14.746214 | 11.508946 | 0.879508 | 3.034574 | 0.22846 | 16.505492 | 2.699171 | 0 | 0.611111 | 24 | 1 | 6 | 1 | 1 | 2 | 1 | 0 | 1 | 1 | 1 | 0 | 5 | 1 | 6 | 2 | 5 | 0 | 1 | 1 | 0 | 0 | 5.651083 | 3 | 1.5207 | 91.8937 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
Fc1ccc(-c2cncc(CNC[C@@H]3CCc4ccccc4O3)c2)cc1
| 13.08026 | 13.08026 | 0.192723 | -0.228161 | 0.743319 | 15.961538 | 348.421 | 327.253 | 348.163792 | 132 | 0 | 0.122751 | -0.488812 | 0.488812 | 0.122751 | 1.038462 | 1.884615 | 2.769231 | 19.142144 | 10.020375 | 2.181757 | -2.258843 | 2.264329 | -2.334665 | 5.623572 | 0.17001 | 2.686453 | 1.340373 | 879.320542 | 17.769374 | 14.490057 | 14.490057 | 12.77599 | 8.929335 | 8.929335 | 6.605916 | 6.605916 | 4.675459 | 4.675459 | 3.285993 | 3.285993 | -2.72 | 1,427,656.602644 | 16.732569 | 7.665207 | 3.915188 | 152.413062 | 10.053652 | 17.670699 | 0 | 0 | 0 | 0 | 4.983979 | 4.390415 | 0 | 0 | 30.331835 | 53.797466 | 31.046651 | 0 | 9.127278 | 0 | 0 | 10.300767 | 0 | 25.490366 | 6.544756 | 83.935115 | 0 | 16.876415 | 10.053652 | 4.390415 | 5.749512 | 0 | 17.632701 | 12.965578 | 5.817221 | 17.547725 | 66.990991 | 0 | 11.126903 | 0 | 34.15 | 0 | 4.390415 | 0 | 11.921187 | 0 | 48.371022 | 17.696186 | 18.329578 | 18.329578 | 28.499868 | 4.736863 | 19.140733 | 0 | 4.313612 | 3.465005 | 4.350091 | 0.776954 | 16.820774 | 5.939724 | 1.52644 | 0 | 0.227273 | 26 | 1 | 3 | 0 | 1 | 1 | 0 | 2 | 1 | 3 | 1 | 0 | 3 | 1 | 4 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 4.933023 | 4 | 4.3711 | 100.5167 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
Cc1ccccc1CN[C@@H]1C[C@H]2C[C@@H](C1)N(C(=O)C#CC1CC1)C2
| 12.38277 | 12.38277 | 0.063846 | 0.063846 | 0.86804 | 28.375 | 322.452 | 296.244 | 322.204513 | 126 | 0 | 0.298229 | -0.328566 | 0.328566 | 0.298229 | 1.25 | 2.083333 | 2.875 | 16.152671 | 9.861472 | 2.405999 | -2.293946 | 2.35621 | -2.400763 | 5.936688 | -0.125488 | 3.360501 | 1.338561 | 682.569427 | 16.518297 | 14.424012 | 14.424012 | 11.686673 | 9.2882 | 9.2882 | 7.73239 | 7.73239 | 5.739402 | 5.739402 | 4.176436 | 4.176436 | -1.79 | 699,447.871967 | 15.721146 | 6.607182 | 3.492602 | 144.358485 | 10.216698 | 0 | 0 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 30.185903 | 61.993089 | 31.091101 | 0 | 4.794537 | 5.90718 | 0 | 10.216698 | 11.835812 | 57.656283 | 6.544756 | 35.392371 | 0 | 11.840869 | 5.316789 | 0 | 0 | 0 | 29.435528 | 11.339294 | 30.600418 | 43.231011 | 24.265468 | 0 | 0 | 0 | 32.34 | 0 | 4.794537 | 0 | 5.90718 | 23.919494 | 19.510334 | 36.810189 | 0 | 0 | 53.246772 | 0 | 0 | 0 | 14.433855 | 3.725252 | 2.717212 | 7.222975 | 9.46279 | 5.773114 | 3.998135 | 0 | 0.571429 | 24 | 1 | 3 | 2 | 1 | 3 | 1 | 1 | 0 | 1 | 3 | 2 | 2 | 1 | 3 | 1 | 3 | 2 | 1 | 3 | 0 | 0 | 4.328019 | 4 | 2.87752 | 95.1487 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
Cc1ncc(CO)c(CO)c1O
| 9.37588 | 9.37588 | 0.037917 | -0.28662 | 0.585831 | 10.25 | 169.18 | 158.092 | 169.073893 | 66 | 0 | 0.142142 | -0.505659 | 0.505659 | 0.142142 | 1.333333 | 2 | 2.5 | 16.269631 | 10.102251 | 2.086529 | -2.072651 | 2.226874 | -1.976665 | 5.393081 | 0.253754 | 2.091717 | 3.253293 | 285.876616 | 9.137828 | 6.780418 | 6.780418 | 5.701907 | 3.58365 | 3.58365 | 2.512235 | 2.512235 | 1.758665 | 1.758665 | 0.996937 | 0.996937 | -1.13 | 518.745747 | 8.961996 | 3.511903 | 1.391481 | 70.128579 | 15.319582 | 5.749512 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 0 | 6.923737 | 17.323747 | 18.907692 | 15.319582 | 0 | 0 | 4.983979 | 0 | 20.137501 | 0 | 23.017675 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 20.303561 | 13.213764 | 6.923737 | 16.820831 | 6.196844 | 0 | 0 | 0 | 73.58 | 0 | 5.106527 | 0 | 18.963276 | 16.820831 | 0 | 6.196844 | 6.923737 | 0 | 4.983979 | 10.213055 | 0 | 0 | 3.836991 | 27.034457 | 1.265602 | -0.037917 | 0 | 1.445046 | 1.122488 | 0 | 0.375 | 12 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 4 | 3 | 4 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 2.622805 | 1 | 0.08022 | 42.4844 | 0 | 2 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
O=C1O[C@H](OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
| 12.935429 | 12.935429 | 0.000525 | -4.510608 | 0.614088 | 15.3 | 414.339 | 401.235 | 414.082742 | 152 | 0 | 0.415986 | -0.416924 | 0.416924 | 0.415986 | 1.066667 | 1.866667 | 2.666667 | 19.413186 | 10.107294 | 2.341489 | -2.147743 | 2.335472 | -2.13748 | 5.968943 | -0.137113 | 3.035479 | 1.570268 | 1,130.984382 | 21.302754 | 15.142303 | 15.142303 | 14.325518 | 8.729388 | 8.729388 | 6.332928 | 6.332928 | 4.343054 | 4.343054 | 2.940485 | 2.940485 | -3.88 | 6,802,351.221688 | 19.437021 | 7.507636 | 3.816821 | 167.81578 | 14.790515 | 11.381314 | 0 | 0 | 6.290027 | 18.114909 | 0 | 14.573053 | 13.171245 | 0 | 24.265468 | 36.398202 | 17.447681 | 11.126903 | 32.234045 | 23.44386 | 0 | 4.983979 | 0 | 12.466325 | 5.316789 | 89.11432 | 0 | 0 | 5.316789 | 24.676494 | 0 | 0 | 16.922589 | 15.650024 | 0 | 38.132907 | 66.860514 | 0 | 0 | 0 | 77.52 | 29.968387 | 22.76032 | 0 | 17.068701 | 11.126903 | 12.132734 | 30.462312 | 24.265468 | 0 | 10.300767 | 9.473726 | 49.202366 | 0 | 28.585474 | 2.699048 | -0.080076 | -1.469062 | 13.836503 | -4.357587 | 0 | 0 | 0.095238 | 30 | 1 | 6 | 0 | 1 | 1 | 0 | 2 | 1 | 3 | 1 | 0 | 6 | 1 | 9 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 4.864203 | 4 | 4.87 | 98.9777 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
| 12.920611 | 12.920611 | 0.049589 | -1.116846 | 0.214291 | 24.75 | 481.58 | 456.38 | 481.132236 | 172 | 0 | 0.352359 | -0.476558 | 0.476558 | 0.352359 | 1.4375 | 2.15625 | 2.75 | 32.166681 | 10.01557 | 2.547168 | -2.494341 | 2.408551 | -2.708965 | 7.998387 | -0.892541 | 3.372561 | 1.517605 | 1,015.601658 | 23.043241 | 17.737599 | 19.370593 | 15.237001 | 10.108276 | 12.036684 | 8.243643 | 10.238316 | 5.917106 | 7.930631 | 4.42439 | 6.307382 | -2.64 | 15,128,126.132967 | 22.550256 | 8.713409 | 4.068205 | 192.4076 | 25.477603 | 36.461235 | 10.843243 | 0 | 11.814359 | 5.969305 | 14.488984 | 9.778516 | 0 | 23.098671 | 5.155713 | 0 | 29.547664 | 20.137185 | 28.810758 | 51.725579 | 0 | 15.200677 | 5.155713 | 24.257357 | 45.27826 | 22.344135 | 0 | 0 | 11.050456 | 5.131558 | 0 | 23.098671 | 93.929102 | 19.2212 | 0 | 18.535571 | 21.805919 | 0 | 0 | 0 | 147.21 | 29.199378 | 19.490139 | 0 | 22.234211 | 12.29761 | 47.324077 | 23.771592 | 5.380063 | 0 | 22.504152 | 10.571256 | 0.78487 | 2.6053 | 47.900745 | 17.595547 | 6.588648 | -1.714625 | -0.862967 | 2.239485 | 2.608914 | 3.420749 | 0.526316 | 32 | 4 | 11 | 0 | 3 | 3 | 2 | 0 | 1 | 1 | 2 | 0 | 9 | 3 | 13 | 4 | 7 | 0 | 2 | 2 | 0 | 0 | 6.1403 | 4 | 0.0548 | 119.7763 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 4 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
1 |
CCCC(C)(COC(N)=O)COC(=O)NC(C)C
| 11.376752 | 11.376752 | 0.024816 | -0.815778 | 0.73231 | 13.833333 | 260.334 | 236.142 | 260.173607 | 106 | 0 | 0.406845 | -0.448994 | 0.448994 | 0.406845 | 1.277778 | 1.833333 | 2.277778 | 16.560236 | 9.874165 | 2.27003 | -2.274763 | 2.238608 | -2.365873 | 5.670638 | 0.033251 | 2.235297 | 4.239057 | 281.250976 | 14.181798 | 11.616121 | 11.616121 | 8.287511 | 6.143665 | 6.143665 | 5.043542 | 5.043542 | 2.374694 | 2.374694 | 1.552065 | 1.552065 | -1.46 | 4,656.123106 | 16.54 | 7.787157 | 7.755008 | 108.193502 | 20.524182 | 13.213764 | 0 | 0 | 0 | 12.18648 | 0 | 9.589074 | 0 | 0 | 20.268296 | 20.268296 | 11.456831 | 0 | 19.0628 | 12.18648 | 0 | 5.316789 | 11.148658 | 46.578433 | 13.213764 | 0 | 0 | 0 | 11.050456 | 9.589074 | 0 | 0 | 31.442085 | 9.473726 | 5.41499 | 40.536592 | 0 | 0 | 0 | 0 | 90.65 | 17.601471 | 9.589074 | 0 | 19.255605 | 0 | 12.841643 | 0 | 0 | 27.694949 | 5.316789 | 15.207393 | 9.920784 | 0 | 21.990501 | 2.628704 | 4.531726 | 0 | 0.024816 | 0.387592 | 7.932545 | 0 | 0.833333 | 18 | 3 | 6 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 4 | 2 | 6 | 0 | 7 | 0 | 0 | 0 | 0 | 1 | 7.155532 | 0 | 2.0227 | 68.1701 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
| 11.734896 | 11.734896 | 0.081049 | 0.081049 | 0.645604 | 10.380952 | 293.407 | 266.191 | 293.199094 | 118 | 0 | 0.21976 | -0.504255 | 0.504255 | 0.21976 | 1.190476 | 1.904762 | 2.619048 | 16.474029 | 10.095765 | 2.046091 | -2.080511 | 2.255795 | -2.217975 | 5.753297 | -0.120895 | 2.495614 | 2.205421 | 432.043439 | 15.501789 | 13.152615 | 13.152615 | 10.168234 | 7.795904 | 7.795904 | 5.300698 | 5.300698 | 3.491207 | 3.491207 | 2.186918 | 2.186918 | -1.71 | 45,407.691579 | 17.34184 | 10.080097 | 7.022224 | 127.06493 | 15.160179 | 0 | 11.499024 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 45.094212 | 24.117007 | 12.965578 | 7.109798 | 14.637928 | 5.90718 | 0 | 5.316789 | 0 | 58.414245 | 7.109798 | 23.762553 | 0 | 11.499024 | 10.053652 | 0 | 11.499024 | 0 | 18.123505 | 11.339294 | 0 | 57.43294 | 18.199101 | 0 | 0 | 0 | 58.56 | 0 | 9.901065 | 0 | 11.656692 | 18.71509 | 18.405095 | 32.793084 | 18.199101 | 0 | 12.240526 | 4.736863 | 5.041357 | 0 | 11.734896 | 12.400514 | 0.917542 | 0.620243 | 5.09454 | 7.683934 | 2.663763 | 1.509878 | 0.588235 | 21 | 2 | 4 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 3 | 2 | 4 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 8.324164 | 1 | 3.7676 | 84.4985 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 |
0 |
N#C[C@@H]1CN(S(=O)(=O)NC[C@H]2CCCN2CC(F)F)CCO1
| 12.474004 | 12.474004 | 0.016619 | -3.727658 | 0.723319 | 28.090909 | 338.38 | 318.22 | 338.122418 | 126 | 0 | 0.279202 | -0.360509 | 0.360509 | 0.279202 | 1.409091 | 2.181818 | 2.863636 | 32.238775 | 10.206992 | 2.31802 | -2.300497 | 2.180889 | -2.514828 | 7.866811 | 0.030545 | 2.915691 | 1.878286 | 510.990983 | 16.164926 | 12.119468 | 12.935965 | 10.419852 | 7.202783 | 8.642847 | 5.38212 | 7.137326 | 3.886044 | 5.428994 | 2.758854 | 3.990972 | -0.86 | 90,902.497793 | 17.493177 | 7.608624 | 4.565966 | 128.544831 | 4.736863 | 0 | 6.103966 | 0 | 16.634774 | 0 | 4.89991 | 13.502925 | 17.984905 | 0 | 0 | 19.3864 | 19.131354 | 25.765616 | 21.93549 | 10.209329 | 5.261892 | 13.927221 | 0 | 31.412895 | 39.330664 | 0 | 0 | 6.069221 | 4.722095 | 8.78083 | 0 | 0 | 75.524839 | 14.946192 | 11.331113 | 12.841643 | 0 | 0 | 0 | 0 | 85.67 | 22.73874 | 17.198627 | 0 | 38.827748 | 12.965578 | 10.726038 | 0 | 4.89991 | 6.069221 | 4.722095 | 9.998755 | 58.113021 | 0 | 1.615659 | 8.801069 | 0 | 0 | 1.672658 | -1.715949 | 0.657867 | -3.727658 | 0.916667 | 22 | 1 | 7 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 5 | 1 | 10 | 2 | 6 | 0 | 2 | 2 | 0 | 0 | 6.049955 | 2 | -0.22532 | 74.4475 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
C[C@@]12CC[C@H]3c4ccc(O)c(O)c4CC[C@@H]3[C@@H]1CCC2=O
| 12.276068 | 12.276068 | 0.010285 | -0.09957 | 0.71737 | 37.761905 | 286.371 | 264.195 | 286.156895 | 112 | 0 | 0.160454 | -0.504253 | 0.504253 | 0.160454 | 1.142857 | 1.952381 | 2.761905 | 16.303453 | 9.553824 | 2.54195 | -2.478745 | 2.598747 | -2.419838 | 5.868099 | -0.128869 | 2.783332 | 1.753347 | 621.134608 | 14.775656 | 12.432068 | 12.432068 | 10.020693 | 8.091443 | 8.091443 | 7.334585 | 7.334585 | 6.570937 | 6.570937 | 5.407914 | 5.407914 | -1.51 | 96,308.837223 | 13.173669 | 4.247846 | 1.632859 | 124.543205 | 10.213055 | 5.783245 | 11.499024 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 12.990104 | 61.487645 | 17.399264 | 0 | 15.007592 | 5.783245 | 0 | 0 | 17.250803 | 51.366573 | 0 | 23.259637 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 15.9963 | 11.215359 | 17.250803 | 56.072654 | 12.132734 | 0 | 0 | 0 | 57.53 | 0 | 15.007592 | 0 | 16.914014 | 23.536963 | 44.088381 | 5.563451 | 6.066367 | 6.066367 | 6.923737 | 0 | 0 | 0 | 12.276068 | 19.812344 | 2.045917 | 2.041379 | 3.601981 | 5.632002 | 2.173642 | 0 | 0.611111 | 21 | 2 | 3 | 3 | 0 | 3 | 0 | 1 | 0 | 1 | 4 | 0 | 3 | 2 | 3 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 2.664749 | 4 | 3.523 | 79.3956 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
COc1cccnc1C(=O)N[C@H]1[C@H]2C[C@H]1N(Cc1cccc(C#N)c1)C2
| 12.586807 | 12.586807 | 0.146631 | -0.184743 | 0.893662 | 23.769231 | 348.406 | 328.246 | 348.158626 | 132 | 0 | 0.273522 | -0.494275 | 0.494275 | 0.273522 | 1.423077 | 2.307692 | 3.115385 | 16.466526 | 9.796226 | 2.519764 | -2.369261 | 2.416368 | -2.541733 | 5.947946 | 0.085756 | 3.233971 | 1.416083 | 876.110058 | 18.095647 | 14.55296 | 14.55296 | 12.690203 | 8.722913 | 8.722913 | 6.858268 | 6.858268 | 5.349871 | 5.349871 | 4.037743 | 4.037743 | -2.91 | 1,376,061.178907 | 16.552638 | 6.772156 | 2.909394 | 151.958305 | 10.053652 | 5.749512 | 5.693928 | 0 | 5.90718 | 0 | 9.694447 | 4.983979 | 5.261892 | 0 | 12.132734 | 42.167647 | 31.370038 | 18.74247 | 9.5314 | 5.90718 | 5.261892 | 15.200677 | 5.917906 | 25.04926 | 13.654554 | 59.415877 | 0 | 11.818733 | 10.053652 | 0 | 5.749512 | 0 | 41.529304 | 6.544756 | 17.249019 | 28.03619 | 42.595046 | 0 | 0 | 0 | 78.25 | 0 | 4.794537 | 0 | 11.949021 | 28.966638 | 25.073786 | 7.109798 | 18.329578 | 24.265468 | 21.269898 | 9.998755 | 5.230849 | 0 | 19.133417 | 12.180325 | 2.142395 | 0.773268 | 13.869925 | 2.697957 | 1.765588 | 1.539609 | 0.35 | 26 | 1 | 6 | 1 | 2 | 3 | 1 | 1 | 1 | 2 | 3 | 2 | 5 | 1 | 6 | 3 | 5 | 1 | 2 | 3 | 0 | 0 | 4.311425 | 5 | 1.96458 | 95.5052 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1
| 12.517766 | 12.517766 | 0.00234 | -0.122914 | 0.362042 | 46.232558 | 602.905 | 540.409 | 602.476009 | 244 | 0 | 0.302478 | -0.460882 | 0.460882 | 0.302478 | 0.697674 | 1.255814 | 1.813953 | 16.548591 | 9.442918 | 2.650577 | -2.623662 | 2.670395 | -2.638746 | 5.66329 | -0.894418 | 3.1989 | 1.256527 | 1,060.061024 | 30.949019 | 28.647251 | 28.647251 | 20.117395 | 17.584102 | 17.584102 | 17.527396 | 17.527396 | 14.111148 | 14.111148 | 11.371645 | 11.371645 | -1.22 | 2,517,638,633.564202 | 31.749906 | 11.237445 | 5.80558 | 261.121708 | 18.439788 | 12.207933 | 0 | 0 | 0 | 11.938611 | 19.388894 | 0 | 0 | 0 | 13.847474 | 74.032366 | 57.525172 | 54.369714 | 28.028862 | 11.938611 | 0 | 9.799819 | 34.501605 | 96.932315 | 80.548739 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 135.544845 | 19.0628 | 34.501605 | 72.6407 | 0 | 0 | 0 | 0 | 59.08 | 0 | 9.589074 | 0 | 34.976524 | 35.755306 | 80.586578 | 25.683286 | 13.847474 | 0 | 51.837982 | 9.473726 | 14.618142 | 0 | 30.191145 | 0 | 0.307803 | 2.3459 | 0.65576 | 8.218395 | 17.30291 | 9.359945 | 0.942857 | 43 | 0 | 8 | 4 | 2 | 6 | 0 | 0 | 0 | 0 | 10 | 0 | 6 | 0 | 8 | 2 | 4 | 4 | 2 | 6 | 0 | 0 | 8.297391 | 6 | 3.6335 | 168.0078 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
Cc1cc(C(=O)NC[C@@H]2CCCN2C(=O)c2cc(C#N)c[nH]2)c(C)o1
| 12.616294 | 12.616294 | 0.056861 | -0.194177 | 0.889763 | 16.68 | 340.383 | 320.223 | 340.15354 | 130 | 0 | 0.27012 | -0.465826 | 0.465826 | 0.27012 | 1.44 | 2.24 | 2.88 | 16.342028 | 10.159124 | 2.302529 | -2.24086 | 2.200765 | -2.42883 | 5.953948 | 0.071974 | 3.309329 | 1.636135 | 842.868631 | 17.974327 | 14.257 | 14.257 | 11.990402 | 8.240238 | 8.240238 | 6.245368 | 6.245368 | 4.464364 | 4.464364 | 3.214347 | 3.214347 | -3.01 | 641,874.060818 | 16.834089 | 6.85094 | 3.428084 | 145.160897 | 19.617828 | 23.283644 | 0 | 0 | 11.814359 | 0 | 9.589074 | 0 | 5.261892 | 0 | 0 | 38.821852 | 25.328197 | 11.126903 | 14.006225 | 11.814359 | 5.261892 | 15.200677 | 0 | 32.730958 | 13.089513 | 46.670904 | 0 | 6.069221 | 5.316789 | 0 | 0 | 0 | 40.829601 | 0 | 25.178587 | 50.772043 | 22.746729 | 0 | 0 | 0 | 102.13 | 0 | 9.589074 | 0 | 17.8562 | 41.430839 | 12.841643 | 6.196844 | 30.880118 | 6.069221 | 10.300767 | 9.679042 | 5.381736 | 0 | 29.515902 | 11.770006 | 1.352487 | 0.943528 | 5.207184 | 3.243326 | 4.585832 | 0 | 0.388889 | 25 | 2 | 7 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 1 | 0 | 4 | 2 | 7 | 3 | 4 | 0 | 1 | 1 | 0 | 0 | 4.613173 | 3 | 2.13082 | 90.0814 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
| 13.03848 | 13.03848 | 0.066069 | -0.167294 | 0.735147 | 46.111111 | 372.553 | 336.265 | 372.277678 | 150 | 0 | 0.243424 | -0.35125 | 0.35125 | 0.243424 | 1.111111 | 1.851852 | 2.555556 | 16.151868 | 9.476122 | 2.604708 | -2.583642 | 2.645223 | -2.594076 | 5.886772 | -0.134977 | 2.910839 | 1.58037 | 678.356058 | 19.61252 | 17.600589 | 17.600589 | 12.544296 | 10.862444 | 10.862444 | 11.128405 | 11.128405 | 8.500569 | 8.500569 | 7.220824 | 7.220824 | -1.32 | 1,006,218.930311 | 19.016344 | 6.087459 | 2.942829 | 163.477818 | 10.633577 | 0 | 0 | 11.814359 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 19.923495 | 88.54087 | 22.913663 | 0 | 9.589074 | 11.814359 | 0 | 10.633577 | 34.501605 | 84.724382 | 0 | 12.15204 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 23.395126 | 9.589074 | 34.501605 | 73.143616 | 12.15204 | 0 | 0 | 0 | 58.2 | 0 | 9.589074 | 0 | 40.143013 | 17.753718 | 19.262465 | 19.262465 | 6.07602 | 0 | 51.328283 | 0 | 0 | 0 | 24.881917 | 6.475311 | 0.032347 | 2.407681 | 0.279625 | 10.715083 | 10.958036 | 0 | 0.826087 | 27 | 2 | 4 | 3 | 1 | 4 | 2 | 0 | 0 | 0 | 7 | 0 | 2 | 2 | 4 | 1 | 1 | 3 | 0 | 3 | 0 | 0 | 4.287453 | 4 | 3.8145 | 106.8424 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
CSc1ncc(C#N)c(C=C(C)C)n1
| 8.828855 | 8.828855 | 0.517593 | 0.517593 | 0.549507 | 9.285714 | 205.286 | 194.198 | 205.067368 | 72 | 0 | 0.187362 | -0.229712 | 0.229712 | 0.187362 | 1.571429 | 2.285714 | 2.785714 | 32.166426 | 10.173012 | 2.028138 | -1.994579 | 2.134666 | -1.932411 | 7.979851 | 0.952068 | 2.164954 | 3.235914 | 400.318405 | 10.552042 | 8.40459 | 9.221086 | 6.668234 | 4.131024 | 5.355769 | 2.989107 | 3.762504 | 1.524557 | 2.086401 | 0.945993 | 1.293742 | -1.34 | 1,329.281877 | 10.738989 | 4.773786 | 2.57362 | 87.886438 | 0 | 6.069221 | 5.156436 | 0 | 0 | 0 | 0 | 9.967957 | 5.261892 | 0 | 17.334989 | 26.179264 | 6.196844 | 11.257379 | 0 | 17.837905 | 5.261892 | 9.967957 | 0 | 19.003911 | 6.255769 | 23.027328 | 0 | 6.069221 | 0 | 0 | 0 | 11.761885 | 16.223726 | 0 | 11.331113 | 25.104854 | 16.926385 | 0 | 6.07602 | 0 | 49.57 | 0 | 0 | 0 | 0 | 16.413816 | 5.573105 | 11.761885 | 6.196844 | 26.179264 | 16.037178 | 5.261892 | 0 | 1.468348 | 8.291187 | 9.520059 | 2.336207 | 0 | 2.073399 | 5.362339 | 3.948462 | 0 | 0.3 | 14 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 4 | 0 | 4 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 3.661831 | 1 | 2.49338 | 57.853 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
C[C@H]1CN(Cc2ccc(-c3ccccc3C#N)cc2)CCN(C2CC2)C1
| 9.306322 | 9.306322 | 0.735999 | 0.735999 | 0.834103 | 21.923077 | 345.49 | 318.274 | 345.220498 | 134 | 0 | 0.099767 | -0.298803 | 0.298803 | 0.099767 | 1 | 1.769231 | 2.5 | 15.24795 | 9.990529 | 2.313648 | -2.216521 | 2.287627 | -2.315895 | 5.699913 | 0.245934 | 3.505372 | 1.430897 | 785.845384 | 17.932511 | 15.564891 | 15.564891 | 12.724678 | 9.775559 | 9.775559 | 7.920708 | 7.920708 | 5.601406 | 5.601406 | 4.146469 | 4.146469 | -2.15 | 2,123,919.159662 | 17.273177 | 7.614779 | 3.980471 | 156.403445 | 0 | 0 | 0 | 0 | 0 | 0 | 9.799819 | 0 | 5.261892 | 0 | 49.388307 | 41.516271 | 38.765623 | 11.632673 | 0 | 0 | 5.261892 | 9.799819 | 5.917906 | 32.351978 | 26.179026 | 59.65784 | 0 | 17.196124 | 0 | 0 | 0 | 0 | 42.020686 | 6.544756 | 17.249019 | 30.892283 | 48.530937 | 0 | 11.126903 | 0 | 30.27 | 0 | 5.261892 | 0 | 0 | 0 | 35.194858 | 44.58412 | 0 | 24.265468 | 47.058246 | 0 | 0 | 0 | 5.303438 | 9.306322 | 4.233411 | 0.735999 | 19.735187 | 2.802289 | 8.216688 | 0 | 0.434783 | 26 | 0 | 3 | 1 | 1 | 2 | 0 | 2 | 0 | 2 | 1 | 0 | 3 | 0 | 3 | 1 | 4 | 1 | 1 | 2 | 0 | 0 | 5.058901 | 4 | 4.14138 | 105.629 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
CC#CCN[C@H](CO)CNC(=O)[C@H](C(C)C)N(C)C
| 12.086345 | 12.086345 | 0.012198 | -0.166875 | 0.527713 | 13.894737 | 269.389 | 242.173 | 269.210327 | 110 | 0 | 0.237161 | -0.394683 | 0.394683 | 0.237161 | 1.368421 | 2 | 2.421053 | 16.252453 | 10.024425 | 2.239052 | -2.271781 | 2.066693 | -2.505458 | 5.814927 | -0.126601 | 2.321612 | 4.255766 | 310.388104 | 14.836499 | 12.656047 | 12.656047 | 8.933958 | 6.615519 | 6.615519 | 5.084792 | 5.084792 | 2.855427 | 2.855427 | 1.946929 | 1.946929 | -1.09 | 9,346.808859 | 17.91 | 9.789847 | 7.162237 | 116.298038 | 10.423316 | 0 | 0 | 5.90718 | 0 | 0 | 15.011236 | 0 | 0 | 5.920434 | 19.767909 | 26.936987 | 12.586597 | 19.193479 | 9.901065 | 5.90718 | 0 | 15.533487 | 5.917906 | 32.854893 | 33.791739 | 0 | 0 | 11.840869 | 10.633577 | 0 | 0 | 0 | 61.789037 | 4.794537 | 17.758775 | 20.771212 | 0 | 0 | 0 | 0 | 64.6 | 0 | 9.901065 | 0 | 30.515649 | 13.089513 | 0 | 0 | 6.923737 | 32.842728 | 22.474446 | 0 | 0 | 0 | 13.993031 | 15.166032 | 0 | 5.864014 | -0.32449 | 0 | 6.684626 | 3.783453 | 0.785714 | 19 | 3 | 5 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 4 | 3 | 5 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 9.228219 | 0 | -0.3374 | 77.6492 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
| 10.948426 | 10.948426 | 0.016759 | -0.940463 | 0.603 | 9.8125 | 225.16 | 218.104 | 225.03857 | 84 | 0 | 0.279475 | -0.365583 | 0.365583 | 0.279475 | 1.25 | 1.8125 | 2.1875 | 16.633354 | 10.053207 | 2.227396 | -2.020328 | 2.269874 | -2.137342 | 5.956921 | -0.394089 | 2.159859 | 3.572755 | 461.442304 | 12.455665 | 8.167719 | 8.167719 | 7.341112 | 4.07501 | 4.07501 | 3.015927 | 3.015927 | 2.038014 | 2.038014 | 1.235083 | 1.235083 | -2.51 | 2,479.518362 | 11.564129 | 3.927522 | 1.945948 | 88.968652 | 5.733667 | 0 | 0 | 5.90718 | 11.374773 | 0 | 25.023174 | 0 | 0 | 0 | 0 | 6.923737 | 11.629819 | 21.476441 | 14.641159 | 17.281952 | 0 | 0 | 5.733667 | 6.923737 | 0 | 43.488274 | 0 | 0 | 5.733667 | 11.374773 | 0 | 0 | 15.753802 | 0 | 27.152374 | 15.92144 | 12.132734 | 0 | 0 | 0 | 129.37 | 27.128574 | 25.023174 | 0 | 11.126903 | 0 | 12.132734 | 6.923737 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 30.425971 | 21.094953 | 3.730658 | -0.940463 | 1.714722 | 0 | 1.307492 | 0 | 0.125 | 16 | 2 | 8 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 5 | 1 | 8 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 2.838648 | 1 | 0.91032 | 53.0057 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
C[C@H](C#N)CNC(=O)N[C@@H]1CCc2ccc(F)cc21
| 13.208047 | 13.208047 | 0.149915 | -0.315545 | 0.876229 | 18.263158 | 261.3 | 245.172 | 261.12774 | 100 | 0 | 0.314816 | -0.336842 | 0.336842 | 0.314816 | 1.631579 | 2.421053 | 3.157895 | 19.142143 | 10.087202 | 2.238205 | -2.14984 | 2.308382 | -2.387121 | 5.742651 | 0.235964 | 2.782405 | 1.937222 | 523.912629 | 13.828063 | 10.741498 | 10.741498 | 9.096555 | 6.321726 | 6.321726 | 4.818906 | 4.818906 | 3.2802 | 3.2802 | 2.223818 | 2.223818 | -2.09 | 24,170.750236 | 13.344208 | 5.700041 | 3.222007 | 111.16447 | 10.633577 | 5.817221 | 0 | 0 | 0 | 6.031115 | 0 | 9.184952 | 5.261892 | 0 | 6.066367 | 43.025018 | 6.544756 | 18.028968 | 9.184952 | 6.031115 | 5.261892 | 10.633577 | 5.917906 | 25.807221 | 6.544756 | 35.143225 | 0 | 6.069221 | 10.633577 | 9.184952 | 0 | 0 | 12.575871 | 6.420822 | 23.06624 | 30.513303 | 18.199101 | 0 | 0 | 0 | 64.92 | 0 | 9.184952 | 0 | 23.808082 | 6.544756 | 23.968546 | 12.132734 | 12.990104 | 6.069221 | 10.633577 | 5.261892 | 13.208047 | 0 | 11.688746 | 14.084194 | 1.931088 | -0.509241 | 6.263083 | 1.620207 | 2.04721 | 0 | 0.428571 | 19 | 2 | 4 | 1 | 0 | 1 | 2 | 1 | 0 | 1 | 2 | 0 | 2 | 2 | 5 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 4.003291 | 2 | 2.27188 | 68.7734 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
1 |
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@@H]3CC[C@]21CC
| 11.14404 | 11.14404 | 0.05901 | -0.89208 | 0.43184 | 48.875 | 327.468 | 298.236 | 327.219829 | 130 | 0 | 0.130589 | -0.410642 | 0.410642 | 0.130589 | 1.208333 | 2.041667 | 2.75 | 16.434055 | 9.492158 | 2.627822 | -2.555559 | 2.655648 | -2.530243 | 5.955483 | -0.098912 | 2.944292 | 1.653398 | 630.240228 | 16.949383 | 14.669703 | 14.669703 | 11.581777 | 9.698456 | 9.698456 | 8.52029 | 8.52029 | 8.162197 | 8.162197 | 7.052026 | 7.052026 | -1.27 | 462,860.439248 | 16.212102 | 5.628977 | 1.986853 | 144.76222 | 10.31378 | 5.601051 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.42335 | 23.572989 | 87.535039 | 5.41499 | 5.711685 | 10.31378 | 5.711685 | 0 | 0 | 34.242327 | 70.312183 | 0 | 11.649125 | 0 | 12.343784 | 0 | 0 | 0 | 0 | 21.626516 | 0 | 41.430399 | 64.711132 | 16.804837 | 0 | 0 | 0 | 52.82 | 5.601051 | 5.106527 | 0 | 5.41499 | 17.753718 | 56.575342 | 18.414748 | 0 | 0 | 24.075904 | 11.630603 | 0 | 0 | 0 | 23.663473 | 1.401221 | 5.469632 | 0 | 17.410403 | 2.221938 | 0 | 0.761905 | 24 | 2 | 3 | 4 | 0 | 4 | 0 | 0 | 0 | 0 | 6 | 0 | 3 | 2 | 3 | 0 | 1 | 3 | 0 | 3 | 0 | 0 | 3.802398 | 4 | 4.1437 | 94.7073 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
| 2.334809 | 2.334809 | 1.139245 | 1.139245 | 0.716078 | 17.52381 | 278.419 | 254.227 | 278.190326 | 108 | 0 | 0.082017 | -0.327947 | 0.327947 | 0.082017 | 0.714286 | 1.142857 | 1.571429 | 15.303592 | 9.878857 | 2.242816 | -2.353067 | 2.325114 | -2.439997 | 5.817234 | -0.892433 | 2.513823 | 2.05559 | 569.902695 | 14.708896 | 13.049143 | 13.049143 | 10.156597 | 7.805357 | 7.805357 | 6.593549 | 6.593549 | 4.516297 | 4.516297 | 3.146602 | 3.146602 | -1.86 | 81,246.745692 | 14.0931 | 5.86641 | 3.248501 | 127.682405 | 4.483031 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 66.236775 | 16.700008 | 12.841643 | 27.184857 | 4.483031 | 5.573105 | 0 | 0 | 0 | 12.841643 | 27.184857 | 77.363678 | 0 | 0 | 0 | 0 | 0 | 0 | 31.667888 | 0 | 0 | 23.968546 | 66.236775 | 0 | 5.573105 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.483031 | 42.631164 | 5.573105 | 0 | 74.759015 | 0 | 1.139245 | 0 | 0 | 0 | 5.775521 | 0 | 21.712 | 2.401036 | 2.469247 | 4.669618 | 0.3 | 21 | 0 | 1 | 0 | 1 | 1 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 1 | 1 | 0 | 0 | 3.936948 | 3 | 4.3587 | 89.9824 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
CC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2S[C@H](C)CC#N)ccc1O
| 12.747552 | 12.747552 | 0.000644 | -3.949713 | 0.478674 | 12.037037 | 405.501 | 386.349 | 405.081698 | 142 | 0 | 0.261509 | -0.505773 | 0.505773 | 0.261509 | 1.259259 | 1.962963 | 2.62963 | 32.233302 | 10.266228 | 2.187666 | -2.148563 | 2.333891 | -2.144723 | 7.998033 | -0.113758 | 2.578056 | 2.320993 | 984.341524 | 20.026733 | 14.761578 | 16.394571 | 12.724383 | 7.987282 | 10.350098 | 5.752506 | 8.915175 | 3.427298 | 5.969442 | 2.216458 | 4.381157 | -2.7 | 658,631.494622 | 20.609956 | 8.79331 | 5.638185 | 162.010096 | 10.423316 | 5.749512 | 0 | 5.90718 | 10.023291 | 0 | 9.516632 | 8.417797 | 5.261892 | 11.761885 | 19.056471 | 30.331835 | 23.48998 | 22.339477 | 18.318862 | 39.067128 | 5.261892 | 0 | 0 | 35.309201 | 10.038883 | 42.464569 | 0 | 11.818733 | 10.038883 | 11.374773 | 5.749512 | 11.761885 | 24.681442 | 14.817828 | 11.331113 | 20.268296 | 52.255536 | 0 | 0 | 0 | 119.29 | 15.930471 | 18.318862 | 0 | 21.58232 | 17.003691 | 0 | 36.884723 | 24.265468 | 6.923737 | 16.108105 | 5.261892 | 28.019884 | 1.398225 | 11.800942 | 20.963857 | 0.400111 | -0.660679 | 12.627204 | 0.337092 | 3.146412 | -3.949713 | 0.222222 | 27 | 3 | 7 | 0 | 0 | 0 | 1 | 2 | 0 | 2 | 1 | 0 | 6 | 3 | 9 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 6.712213 | 2 | 3.54568 | 105.21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
CCS(=O)(=O)Nc1ccc(NC(=O)c2ccc(Oc3cccc(F)c3C#N)cc2)cc1
| 13.665062 | 13.665062 | 0.03945 | -3.372917 | 0.563339 | 10.741935 | 439.468 | 421.324 | 439.100205 | 158 | 0 | 0.255162 | -0.455871 | 0.455871 | 0.255162 | 1.032258 | 1.677419 | 2.290323 | 32.233228 | 10.15447 | 2.114896 | -2.098242 | 2.266973 | -2.146045 | 7.92178 | 0.102203 | 2.754716 | 1.657365 | 1,235.242802 | 22.432511 | 16.424379 | 17.240876 | 14.807994 | 9.194952 | 10.847217 | 6.388174 | 8.399144 | 4.227659 | 5.534445 | 2.575816 | 3.215353 | -3.9 | 7,321,770.058587 | 21.800393 | 9.277346 | 5.584691 | 178.699043 | 10.053652 | 28.948917 | 0 | 10.023291 | 5.90718 | 0 | 9.516632 | 12.808212 | 5.261892 | 0 | 6.066367 | 67.587408 | 16.938224 | 5.752854 | 22.339612 | 27.305243 | 5.261892 | 0 | 0 | 6.923737 | 15.791737 | 83.674162 | 0 | 17.568245 | 14.775746 | 15.765188 | 11.499024 | 0 | 20.07783 | 10.023291 | 17.148334 | 22.845177 | 66.730038 | 0 | 0 | 0 | 108.29 | 15.840512 | 17.602749 | 0 | 22.972997 | 22.687736 | 0 | 49.388307 | 30.33469 | 0 | 10.038883 | 9.998755 | 44.803597 | 0 | 12.432756 | 11.770447 | 1.037488 | -0.672675 | 18.215774 | 0 | 1.535529 | -3.372917 | 0.090909 | 31 | 2 | 7 | 0 | 0 | 0 | 1 | 3 | 0 | 3 | 0 | 0 | 5 | 2 | 9 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 6.524187 | 3 | 4.50358 | 115.1097 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
| 12.20059 | 12.20059 | 0.024905 | -0.612957 | 0.78854 | 16.772727 | 302.282 | 288.17 | 302.079038 | 114 | 0 | 0.173909 | -0.507679 | 0.507679 | 0.173909 | 1.136364 | 1.909091 | 2.590909 | 16.494145 | 9.950414 | 2.306694 | -2.259402 | 2.420856 | -2.200179 | 6.022894 | 0.084414 | 2.45355 | 1.983603 | 752.541518 | 15.853007 | 11.737594 | 11.737594 | 10.490402 | 6.620355 | 6.620355 | 5.003112 | 5.003112 | 3.559669 | 3.559669 | 2.518378 | 2.518378 | -2.89 | 96,144.827221 | 14.064397 | 5.142069 | 2.28227 | 125.713748 | 24.793308 | 28.915953 | 17.282269 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 6.066367 | 17.696186 | 12.132734 | 13.530619 | 29.587845 | 5.783245 | 0 | 0 | 0 | 12.524788 | 7.109798 | 41.458738 | 0 | 28.747559 | 9.473726 | 0 | 28.747559 | 0 | 28.212625 | 0 | 0 | 28.446228 | 30.331835 | 0 | 0 | 0 | 96.22 | 6.103966 | 20.114119 | 0 | 40.765565 | 11.312963 | 6.066367 | 19.242532 | 12.132734 | 0 | 0 | 9.473726 | 10.658062 | 0 | 12.20059 | 29.10212 | 0.659182 | -0.408705 | 7.101842 | -0.588052 | 0 | 1.441628 | 0.1875 | 22 | 3 | 6 | 0 | 1 | 1 | 0 | 2 | 0 | 2 | 1 | 0 | 6 | 3 | 6 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 3.287277 | 3 | 2.5185 | 76.7469 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
C=C(C)CN(C)C[C@@H]1CCCN1C(=O)COCc1cccc(OC)c1
| 12.512912 | 12.512912 | 0.07789 | 0.07789 | 0.644928 | 17.12 | 346.471 | 316.231 | 346.225643 | 138 | 0 | 0.248376 | -0.496756 | 0.496756 | 0.248376 | 1.44 | 2.24 | 2.96 | 16.480463 | 10.169237 | 2.288186 | -2.285091 | 2.188198 | -2.43491 | 5.776775 | -0.137188 | 3.018757 | 1.792241 | 588.058927 | 18.23384 | 15.662778 | 15.662778 | 11.990402 | 8.823627 | 8.823627 | 6.88137 | 6.88137 | 4.388155 | 4.388155 | 3.340297 | 3.340297 | -1.85 | 420,832.787142 | 19.474404 | 9.585892 | 6.179235 | 150.753438 | 19.273545 | 12.356394 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 24.284774 | 44.509238 | 25.67611 | 13.71668 | 14.268263 | 5.90718 | 0 | 9.799819 | 0 | 32.414103 | 40.398621 | 41.98096 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 62.147461 | 16.138282 | 0 | 25.328832 | 36.417508 | 0 | 0 | 0 | 42.01 | 0 | 4.794537 | 0 | 18.555903 | 6.606882 | 49.36198 | 0 | 7.109798 | 36.089115 | 18.526517 | 9.473726 | 10.83718 | 0 | 16.717477 | 0 | 2.144731 | 0.876578 | 7.989701 | 2.120394 | 9.094861 | 3.719079 | 0.55 | 25 | 0 | 5 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 4 | 0 | 5 | 1 | 9 | 0 | 1 | 1 | 0 | 0 | 7.467181 | 2 | 2.7107 | 99.696 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
COC(=O)[C@@H](c1ccc(-c2ccc(F)cc2C#N)cc1)C(C)C
| 13.234037 | 13.234037 | 0.105362 | -0.437516 | 0.791986 | 11.826087 | 311.356 | 293.212 | 311.132157 | 118 | 0 | 0.312896 | -0.468539 | 0.468539 | 0.312896 | 1.173913 | 1.826087 | 2.347826 | 19.142144 | 9.871029 | 2.244565 | -2.187088 | 2.294196 | -2.190068 | 5.788249 | -0.143077 | 2.547705 | 2.400986 | 744.955197 | 16.982763 | 13.337827 | 13.337827 | 10.972764 | 7.353871 | 7.353871 | 5.668565 | 5.668565 | 3.804656 | 3.804656 | 2.650831 | 2.650831 | -2.67 | 130,411.902637 | 16.696267 | 7.060118 | 3.569214 | 134.876275 | 4.736863 | 5.817221 | 0 | 0 | 0 | 5.969305 | 4.794537 | 4.390415 | 5.261892 | 0 | 44.17931 | 34.740995 | 0 | 24.660376 | 13.921815 | 5.969305 | 5.261892 | 0 | 5.917906 | 19.76538 | 7.109798 | 59.408693 | 0 | 17.196124 | 0 | 4.390415 | 0 | 0 | 13.079103 | 9.5314 | 23.06624 | 30.892283 | 42.464569 | 0 | 11.126903 | 0 | 50.09 | 5.817221 | 9.184952 | 0 | 23.368569 | 5.563451 | 11.126903 | 19.242532 | 6.066367 | 44.182164 | 0 | 9.998755 | 18.103009 | 0 | 11.939776 | 9.146636 | 2.610772 | -0.938681 | 13.503264 | 0 | 3.923128 | 1.378762 | 0.263158 | 23 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 0 | 3 | 0 | 4 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 5.125114 | 2 | 4.27698 | 86.146 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
N#Cc1cccc(NC(=O)COC(=O)c2ccc3cncn3c2)c1
| 11.988539 | 11.988539 | 0.319239 | -0.605069 | 0.741658 | 10.125 | 320.308 | 308.212 | 320.09094 | 118 | 0 | 0.339646 | -0.451937 | 0.451937 | 0.339646 | 1.291667 | 2.166667 | 3 | 16.536735 | 10.19219 | 2.111408 | -2.069015 | 2.100724 | -2.2064 | 5.951501 | -0.118738 | 3.071261 | 1.58628 | 955.624101 | 16.940947 | 12.469645 | 12.469645 | 11.652198 | 7.044011 | 7.044011 | 4.960468 | 4.960468 | 3.253327 | 3.253327 | 2.118605 | 2.118605 | -3.66 | 430,170.042832 | 15.243951 | 6.623036 | 3.388642 | 136.665105 | 14.454346 | 0 | 6.606882 | 0 | 5.90718 | 5.969305 | 4.794537 | 9.778516 | 5.261892 | 0 | 6.066367 | 30.331835 | 11.88423 | 35.236989 | 14.325937 | 23.080572 | 5.261892 | 9.384673 | 0 | 0 | 11.923671 | 66.246113 | 0 | 6.069221 | 5.316789 | 5.687386 | 0 | 0 | 27.86804 | 9.5314 | 11.331113 | 15.92144 | 55.11921 | 0 | 5.516701 | 0 | 96.49 | 18.483367 | 9.589074 | 0 | 0 | 16.814289 | 5.516701 | 6.066367 | 53.453537 | 6.069221 | 10.300767 | 9.998755 | 6.678979 | 0 | 27.781717 | 11.386013 | 2.064638 | -1.08919 | 11.779567 | 4.817343 | -0.419067 | 0 | 0.058824 | 24 | 1 | 7 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 0 | 0 | 6 | 1 | 7 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 4.206719 | 3 | 2.00148 | 85.2612 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
C#CCO[C@@H](C)C(=O)N1CCOC[C@@H]1CNC(=O)c1cnsn1
| 12.431087 | 12.431087 | 0.078844 | -0.634174 | 0.705255 | 18.956522 | 338.389 | 320.245 | 338.104876 | 124 | 0 | 0.272242 | -0.377402 | 0.377402 | 0.272242 | 1.695652 | 2.521739 | 3.217391 | 32.140682 | 10.160325 | 2.305369 | -2.364959 | 2.101203 | -2.5554 | 6.987277 | -0.149782 | 3.114343 | 1.911932 | 571.832439 | 16.65649 | 12.727817 | 13.544314 | 11.130229 | 7.121943 | 7.852239 | 4.920438 | 5.47713 | 3.367236 | 3.845272 | 2.157762 | 2.569905 | -2.02 | 211,999.54711 | 17.335688 | 8.570204 | 4.723251 | 138.025772 | 19.690424 | 12.710848 | 5.693928 | 0 | 11.814359 | 0 | 9.589074 | 0 | 8.74708 | 6.42335 | 5.920434 | 6.923737 | 13.089513 | 37.180636 | 19.0628 | 23.542547 | 0 | 18.963778 | 0 | 19.069544 | 32.910159 | 11.890772 | 0 | 12.343784 | 5.316789 | 0 | 0 | 11.728187 | 70.517315 | 14.268263 | 12.343784 | 17.412202 | 6.196844 | 0 | 0 | 0 | 93.65 | 6.103966 | 9.589074 | 0 | 36.701767 | 19.75852 | 11.728187 | 6.196844 | 11.823647 | 0 | 19.984303 | 15.897076 | 18.313462 | 0.963578 | 25.990225 | 2.739912 | 0.259561 | 1.842788 | -0.260481 | 5.897201 | 3.253754 | 0 | 0.571429 | 23 | 1 | 8 | 0 | 1 | 1 | 2 | 0 | 1 | 1 | 2 | 0 | 7 | 1 | 9 | 2 | 6 | 0 | 1 | 1 | 0 | 0 | 6.459581 | 2 | -0.4664 | 82.8092 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
1 |
CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
| 12.105487 | 12.105487 | 0.468052 | -1.420017 | 0.879421 | 18.047619 | 300.745 | 287.641 | 300.066555 | 106 | 0 | 0.278056 | -0.364126 | 0.364126 | 0.278056 | 1.190476 | 1.904762 | 2.619048 | 35.495691 | 10.002047 | 2.279804 | -2.183377 | 2.291685 | -2.339593 | 6.315611 | -0.125313 | 2.590656 | 2.271673 | 728.311765 | 14.982763 | 11.324006 | 12.079935 | 10.075387 | 6.464931 | 6.842895 | 4.776126 | 5.212562 | 3.425144 | 3.660241 | 2.355444 | 2.527547 | -2.17 | 74,196.397161 | 13.796676 | 5.3134 | 2.435662 | 126.856613 | 10.006437 | 0 | 0 | 6.227901 | 5.90718 | 0 | 4.794537 | 4.992405 | 0 | 0 | 41.932775 | 18.199101 | 23.197208 | 11.399071 | 9.901065 | 28.907191 | 0 | 0 | 4.992405 | 6.227901 | 11.947582 | 64.680473 | 0 | 0 | 4.89991 | 5.687386 | 0 | 11.60094 | 30.000965 | 4.794537 | 0 | 11.126903 | 53.523341 | 5.022633 | 0 | 0 | 52.9 | 12.135081 | 9.901065 | 0 | 0 | 16.421705 | 11.126903 | 4.89991 | 25.246773 | 30.331835 | 4.992405 | 11.60094 | 0 | 6.082253 | 17.686536 | 10.54018 | 2.769555 | -0.468052 | 14.641146 | -1.420017 | 0 | 1.612842 | 0.125 | 21 | 1 | 4 | 0 | 1 | 1 | 1 | 2 | 0 | 2 | 1 | 0 | 3 | 1 | 5 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 3.490822 | 3 | 2.4722 | 82.9498 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 |
CO/C=C(\C)C(=O)N1CC[C@H](CNC(=O)C#CC2(O)CCCCC2)[C@H]1c1cccnc1
| 12.935371 | 12.935371 | 0.034271 | -1.046011 | 0.429241 | 22.935484 | 425.529 | 394.281 | 425.231456 | 166 | 0 | 0.295503 | -0.503883 | 0.503883 | 0.295503 | 1.387097 | 2.16129 | 2.83871 | 16.45615 | 9.853063 | 2.38304 | -2.28554 | 2.37177 | -2.359823 | 5.938063 | -0.12806 | 3.207312 | 1.68934 | 865.805757 | 22.269374 | 18.264692 | 18.264692 | 14.932471 | 10.872094 | 10.872094 | 8.367333 | 8.367333 | 6.056092 | 6.056092 | 4.457399 | 4.457399 | -2.85 | 10,464,097.7752 | 22.826716 | 10.450043 | 5.856645 | 183.42343 | 20.060089 | 5.601051 | 0 | 0 | 11.814359 | 0 | 14.573053 | 0 | 0 | 0 | 18.407623 | 56.578098 | 36.974211 | 19.413719 | 19.432465 | 11.814359 | 0 | 15.200677 | 5.917906 | 57.091559 | 20.19931 | 41.925058 | 0 | 11.840869 | 5.316789 | 0 | 0 | 0 | 52.605136 | 14.325937 | 17.758775 | 57.053959 | 36.361606 | 0 | 0 | 0 | 91.76 | 11.508231 | 14.695602 | 0 | 17.866927 | 31.504261 | 31.246738 | 13.371878 | 19.317424 | 17.032644 | 22.141636 | 4.736863 | 5.001562 | 0 | 31.280207 | 13.335574 | 0.405919 | 4.883134 | 3.600575 | 9.85716 | 2.702772 | 1.516429 | 0.541667 | 31 | 2 | 7 | 1 | 1 | 2 | 2 | 0 | 1 | 1 | 2 | 0 | 5 | 2 | 7 | 2 | 5 | 1 | 1 | 2 | 0 | 0 | 7.694844 | 3 | 2.3362 | 116.3845 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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