inchikey stringlengths 27 27 | name stringlengths 8 41 | smiles stringlengths 16 156 | source stringclasses 2
values | docked bool 1
class | batch stringclasses 12
values | DockingScore float64 -8.88 1.39 | Pose_Energy float64 0 0.53 | Distance_to_Cavity_Center float64 0.02 8.25 | Distance_to_Portal float64 0.28 8.46 | Insertion_Depth float64 -2.32 3.43 | Packing_Coefficient float64 0.52 2.04 | Occupancy float64 0 1 | Hydrophobic_Occupancy float64 0 1 | Shape_Complementarity float64 0 1 | Steric_Clash float64 0 6 | Guest_CB7_Min_Distance float64 1.48 2.79 | Pose_RMSD_to_Template float64 0 0 | Portal_Compatibility float64 0 0.2 | Positive_Center_to_Portal_Distance float64 0.18 11.6 | Positive_Center_Orientation float64 0 1 | Charge_Accessibility float64 0 0.22 | Portal_Facing_Accessibility float64 0 1 | HBond_Count float64 0 3 | HBond_Geometry float64 0 2.97 | Carbonyl_Oxygen_Contact_Count float64 0 28 | Hydrophobic_Contact float64 0 46 | Polar_Contact_Penalty float64 0 9 | Bad_Group_Portal_Exposure float64 0 13 | Desolvation_Penalty float64 0 1 | boltzmann_weight float64 0.05 1 | delta_e float64 -8.88 1.39 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
RXAVGYRANDLIHV-UHFFFAOYSA-N | RXAVGYRANDLIHV | CC(NS(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1 | geom_drugs | true | batch1 | -5.795569 | 0.256773 | 3.843618 | 4.081155 | 1.138574 | 1.027957 | 1 | 0.971109 | 0.478261 | 0 | 2.132553 | 0 | 0.007461 | 5.832804 | 0.565553 | 0.042205 | 0.811539 | 0 | 0 | 8 | 19 | 1 | 0 | 0.117063 | 0.196149 | -5.795569 |
RXUFKHRJDTWTLV-UHFFFAOYSA-N | RXUFKHRJDTWTLV | CC(=O)Nc1ccc(C2=NNC(=NCC3CCCO3)SC2)cc1 | geom_drugs | true | batch1 | -5.226079 | 0.269567 | 2.463806 | 3.253786 | 1.884846 | 1.061362 | 1 | 0.893278 | 0.652174 | 1 | 1.955189 | 0 | 0.061782 | 4.823168 | 0.447967 | 0.119377 | 1 | 1 | 0.998851 | 9 | 16 | 4 | 2 | 0.167556 | 0.103538 | -5.226079 |
RXXAIWPYSNDLAL-UHFFFAOYSA-N | RXXAIWPYSNDLAL | Cc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccco1 | geom_drugs | true | batch1 | -5.064242 | 0.244643 | 3.341165 | 4.629991 | 2.409849 | 1.011498 | 1 | 0.897347 | 0.565217 | 1 | 2.052238 | 0 | 0 | 3.431666 | 0.457321 | 0 | 0.959263 | 0 | 0 | 7 | 18 | 4 | 3 | 0.310476 | 0.130216 | -5.064242 |
RYGQDARFFXKVKW-UHFFFAOYSA-N | RYGQDARFFXKVKW | CCN(CC)CC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O | geom_drugs | true | batch1 | -4.453478 | 0.199143 | 4.179361 | 4.56695 | 1.568294 | 1.045563 | 0.904298 | 0.719811 | 0.478261 | 3 | 1.78141 | 0 | 0.001426 | 7.080657 | 0.030591 | 0.123127 | 0.817928 | 0 | 0 | 3 | 13 | 3 | 2 | 0.288375 | 0.136054 | -4.453478 |
RYIVINSSPOAIBA-UHFFFAOYSA-N | RYIVINSSPOAIBA | Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(F)cc1 | geom_drugs | true | batch1 | -5.166815 | 0.286106 | 1.243258 | 2.820796 | 2.767947 | 1.079513 | 1 | 1 | 0.73913 | 1 | 2.085596 | 0 | 0.099774 | 2.440262 | 0.537772 | 0.115262 | 0.517569 | 0 | 0 | 10 | 25 | 3 | 2 | 0 | 0.23256 | -5.166815 |
RYKXWHLVOXLMGM-UHFFFAOYSA-N | RYKXWHLVOXLMGM | Cc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)s1 | geom_drugs | true | batch1 | -5.916763 | 0.241223 | 3.676931 | 4.499531 | 1.926015 | 1.07891 | 1 | 1 | 0.565217 | 1 | 2.02054 | 0 | 0 | 4.572613 | 0.474565 | 0 | 1 | 0 | 0 | 6 | 22 | 2 | 2 | 0.13425 | 0.343247 | -5.916763 |
RYOOHIUJEJZCFT-UHFFFAOYSA-O | RYOOHIUJEJZCFT | CCN(CC)CC[NH2+]C(C(=O)OCCC(C)C)c1ccccc1 | geom_drugs | true | batch1 | -4.625455 | 0.247219 | 3.856527 | 4.267357 | 1.123468 | 1.221534 | 1 | 1 | 0.521739 | 2 | 1.839033 | 0 | 0.038181 | 4.572198 | 0.430054 | 0.061134 | 0.783237 | 0 | 0 | 10 | 21 | 3 | 2 | 0 | 0.237741 | -4.625455 |
RYOUHAGDRSCBCS-UHFFFAOYSA-N | RYOUHAGDRSCBCS | CCN(Cc1ccccc1)C(=O)CN1C(=S)NC(C)(C)CC1C | geom_drugs | true | batch1 | -5.111862 | 0.250153 | 2.388667 | 3.475367 | 2.73268 | 1.168201 | 1 | 1 | 0.608696 | 0 | 2.334366 | 0 | 0 | 3.294831 | 0 | 0 | 0.756652 | 0 | 0 | 7 | 26 | 3 | 1 | 0 | 0.544143 | -5.111862 |
RYSYUXGRXMVBFW-UHFFFAOYSA-N | RYSYUXGRXMVBFW | COc1ccc(NC(=S)N2c3ccccc3CC2C)cc1OC | geom_drugs | true | batch1 | -5.280679 | 0.241448 | 3.008269 | 3.526273 | 1.564631 | 1.07091 | 1 | 1 | 0.695652 | 1 | 2.038125 | 0 | 0 | 5.384419 | 0.211615 | 0 | 0.653027 | 0 | 0 | 4 | 23 | 4 | 3 | 0 | 0.207416 | -5.280679 |
RYZNPFOWPYDBOE-UHFFFAOYSA-N | RYZNPFOWPYDBOE | O=C(NCCN1CCOCC1)c1c(O)nc2ccccn2c1=O | geom_drugs | true | batch1 | -5.38129 | 0.255769 | 1.015357 | 2.491378 | 3.417788 | 0.991599 | 1 | 0.941097 | 0.782609 | 1 | 2.029505 | 0 | 0.020325 | 5.469362 | 0 | 0.147302 | 0.988203 | 0 | 0 | 4 | 15 | 7 | 2 | 0.527479 | 0.132798 | -5.38129 |
RZACQFLTQZUPIC-UHFFFAOYSA-N | RZACQFLTQZUPIC | Cc1ccc(NC(=O)CC(NCC2CCCO2)C(=O)O)cc1C | geom_drugs | true | batch1 | -5.171886 | 0.243323 | 4.212615 | 4.842566 | 3.255949 | 1.091211 | 1 | 0.897347 | 0.478261 | 1 | 2.060637 | 0 | 0.005298 | 6.349288 | 0 | 0.126478 | 0.873129 | 0 | 0 | 6 | 18 | 2 | 1 | 0.153667 | 0.15241 | -5.171886 |
RZCCOMQEHBOSKB-UHFFFAOYSA-O | RZCCOMQEHBOSKB | CC[NH+](CC)CC(C)(C)COC(=O)c1oc2ccccc2c1C | geom_drugs | true | batch1 | -5.590014 | 0.269768 | 1.405319 | 1.007341 | 2.09446 | 1.148616 | 1 | 1 | 0.73913 | 0 | 2.227751 | 0 | 0.043376 | 2.006066 | 0.828447 | 0.061947 | 1 | 0 | 0 | 10 | 26 | 3 | 3 | 0 | 0.171491 | -5.590014 |
RZRIHGNVJICEAP-UHFFFAOYSA-N | RZRIHGNVJICEAP | CCN(CC)CCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 | geom_drugs | true | batch1 | -7.16485 | 0.246189 | 0.332372 | 1.5761 | 3.111757 | 1.114208 | 1 | 0.96704 | 0.695652 | 2 | 1.932854 | 0 | 0.034728 | 5.482022 | 0.725417 | 0.127671 | 0.222909 | 0 | 0 | 10 | 17 | 5 | 4 | 0.353194 | 0.215205 | -7.16485 |
RZVFAFMCEYBBHK-UHFFFAOYSA-N | RZVFAFMCEYBBHK | CC(=O)NC(Nc1nc2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F | geom_drugs | true | batch1 | -6.170638 | 0.255696 | 2.629904 | 3.81921 | 2.701143 | 0.953405 | 1 | 1 | 0.73913 | 1 | 1.968208 | 0 | 0.007181 | 4.758874 | 0.30676 | 0.013183 | 0.851269 | 0 | 0 | 7 | 22 | 2 | 1 | 0 | 0.505252 | -6.170638 |
SABREFHAUGYDOQ-PKNBQFBNSA-N | SABREFHAUGYDOQ | CC1(C)c2ccccc2N2CCC(=O)NC21/C=C/c1ccco1 | geom_drugs | true | batch1 | -5.16115 | 0.243261 | 4.177857 | 4.438313 | 1.0067 | 1.030394 | 1 | 0.919222 | 0.521739 | 1 | 1.899735 | 0 | 0 | 7.734054 | 0 | 0 | 0.575049 | 0 | 0 | 5 | 17 | 2 | 2 | 0 | 0.203755 | -5.16115 |
SACUPWCAQVSODH-FYJGNVAPSA-N | SACUPWCAQVSODH | O=C(NCCCNCc1ccccc1)c1ccc(/C=N/O)nc1 | geom_drugs | true | batch1 | -5.04306 | 0.274589 | 1.385704 | 2.451306 | 2.596583 | 1.058925 | 1 | 0.997052 | 0.608696 | 2 | 1.951059 | 0 | 0.094964 | 1.849471 | 0.660678 | 0.149826 | 1 | 0 | 0 | 5 | 20 | 4 | 3 | 0.295667 | 0.187269 | -5.04306 |
SACYAXBGIHWEFM-UHFFFAOYSA-N | SACYAXBGIHWEFM | O=C(Nc1ccccc1)N1CCCN(Cc2ccccc2F)C1 | geom_drugs | true | batch1 | -5.951101 | 0.271708 | 2.2394 | 3.559534 | 2.112095 | 1.035556 | 1 | 1 | 0.652174 | 0 | 2.270602 | 0 | 0.041679 | 3.459923 | 0 | 0.084777 | 0.863061 | 0 | 0 | 4 | 23 | 4 | 1 | 0 | 0.138623 | -5.951101 |
SAJYOPWDHYJDOJ-UHFFFAOYSA-N | SAJYOPWDHYJDOJ | Cc1cc(=O)oc2c(CN3CC(C)OC(C)C3)c(O)c(Cl)cc12 | geom_drugs | true | batch1 | -3.997273 | 0.225958 | 4.559988 | 4.049976 | 0.585241 | 1.062308 | 0.831629 | 0.719811 | 0.434783 | 2 | 1.729747 | 0 | 0.08071 | 3.052986 | 0.648937 | 0.081147 | 1 | 0 | 0 | 6 | 11 | 2 | 3 | 0.0194 | 0.280937 | -3.997273 |
SAOZWYITSQHLQD-UHFFFAOYSA-O | SAOZWYITSQHLQD | CN1CCN(c2ccc([N+](=O)[O-])c([NH2+]CC3CCCO3)c2)CC1 | geom_drugs | true | batch1 | -5.010263 | 0.282348 | 3.890149 | 2.706512 | 1.630178 | 1.081864 | 1 | 1 | 0.565217 | 0 | 2.309882 | 0 | 0.069332 | 3.319684 | 0.003014 | 0.139162 | 0.7388 | 0 | 0 | 8 | 25 | 2 | 4 | 0.073619 | 0.701287 | -5.010263 |
SARHCKTXYRQWMR-HNNXBMFYSA-N | SARHCKTXYRQWMR | CC(C)C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)O | geom_drugs | true | batch1 | -5.474275 | 0.268855 | 3.105514 | 2.958423 | 2.915933 | 1.100616 | 1 | 1 | 0.608696 | 0 | 2.184401 | 0 | 0.040204 | 3.681311 | 0.618319 | 0.042601 | 0.314095 | 0 | 0 | 8 | 24 | 3 | 4 | 0.107333 | 0.1614 | -5.474275 |
SAYJWLXNNPGNJZ-UHFFFAOYSA-N | SAYJWLXNNPGNJZ | NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CN1CCCC1 | geom_drugs | true | batch1 | -6.158268 | 0.236468 | 3.458474 | 4.342556 | 2.615525 | 1.006652 | 1 | 0.793573 | 0.608696 | 2 | 1.971249 | 0 | 0.003104 | 6.719519 | 0.024541 | 0.137378 | 1 | 0 | 0 | 5 | 13 | 5 | 2 | 0.480625 | 0.162703 | -6.158268 |
SBBBMWVVMKFPLQ-UHFFFAOYSA-N | SBBBMWVVMKFPLQ | COc1ccc(N2CCN(c3nc(C)c(C)c(=O)[nH]3)CC2)cc1 | geom_drugs | true | batch1 | -6.704849 | 0.241947 | 1.624697 | 2.673068 | 3.318967 | 1.056545 | 1 | 1 | 0.608696 | 1 | 1.924667 | 0 | 0 | 7.212309 | 0 | 0 | 0.255797 | 0 | 0 | 4 | 23 | 3 | 2 | 0.012167 | 0.170325 | -6.704849 |
SBIFELRMHSAINV-UHFFFAOYSA-N | SBIFELRMHSAINV | CCOc1ccc2nc(NCCNC(=O)CC)c(C#N)cc2c1 | geom_drugs | true | batch1 | -5.883057 | 0.242021 | 3.196805 | 3.721221 | 1.345227 | 1.05471 | 1 | 1 | 0.608696 | 1 | 1.800093 | 0 | 0 | 7.425459 | 0.430677 | 0 | 0.152153 | 0 | 0 | 8 | 20 | 3 | 2 | 0.225333 | 0.168042 | -5.883057 |
SBKWCYAQAZYHBG-UHFFFAOYSA-N | SBKWCYAQAZYHBG | COc1ccc(NC(=S)NNC(=O)c2cccnc2)cc1OC | geom_drugs | true | batch1 | -5.382129 | 0.243311 | 3.803257 | 4.309693 | 1.07411 | 1.029591 | 1 | 0.897347 | 0.565217 | 1 | 1.798338 | 0 | 0 | 6.928518 | 0.317784 | 0 | 1 | 0 | 0 | 11 | 18 | 3 | 3 | 0.175071 | 0.204356 | -5.382129 |
SBQKJBGWLVSPSJ-UHFFFAOYSA-N | SBQKJBGWLVSPSJ | CN(C)N1C(N)=C(C#N)C(c2cccnc2)C2=C1CCCC2=O | geom_drugs | true | batch1 | -4.306671 | 0.141715 | 4.89341 | 5.44597 | 1.296258 | 1.030251 | 0.633783 | 0.572288 | 0.304348 | 2 | 2.050685 | 0 | 0 | 6.268438 | 0.18978 | 0 | 0.53015 | 0 | 0 | 1 | 11 | 1 | 1 | 0.072917 | 0.158741 | -4.306671 |
SBRDVJFCXCUKJV-UHFFFAOYSA-N | SBRDVJFCXCUKJV | CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC2=NCCCCC2)c1 | geom_drugs | true | batch1 | -4.918057 | 0.250258 | 3.440754 | 3.412224 | 0.902164 | 1.147125 | 1 | 1 | 0.652174 | 0 | 2.227148 | 0 | 0 | 6.305448 | 0.413504 | 0 | 0.771421 | 0 | 0 | 17 | 25 | 2 | 1 | 0.0118 | 0.132581 | -4.918057 |
SBRVHRFSLWSCHQ-UVTDQMKNSA-N | SBRVHRFSLWSCHQ | O=C1N=C(N2CCCC2)S/C1=C\c1cn[nH]c1-c1ccccc1 | geom_drugs | true | batch1 | -4.995233 | 0.254306 | 3.92572 | 3.597334 | 2.630364 | 1.015599 | 1 | 0.797642 | 0.521739 | 0 | 2.412305 | 0 | 0 | 2.303282 | 0.725832 | 0 | 0.408775 | 0 | 0 | 2 | 16 | 3 | 1 | 0.0135 | 0.160437 | -4.995233 |
SBUJZZRVSMMSRJ-UHFFFAOYSA-N | SBUJZZRVSMMSRJ | COc1ccc(CN2CCN(c3ccccc3)CC2)c(C)c1C | geom_drugs | true | batch1 | -5.749989 | 0.269483 | 2.925752 | 4.027307 | 3.213448 | 1.118853 | 1 | 1 | 0.565217 | 0 | 2.300095 | 0 | 0.042174 | 4.16914 | 0 | 0.106673 | 0.334091 | 0 | 0 | 4 | 26 | 2 | 2 | 0 | 0.126815 | -5.749989 |
SBWKGVAFLBYPCG-LBPRGKRZSA-N | SBWKGVAFLBYPCG | CC(C)C[C@H](N)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1 | geom_drugs | true | batch1 | -5.018257 | 0.299205 | 0.806527 | 1.332234 | 3.416551 | 1.115871 | 1 | 0.671993 | 0.608696 | 1 | 1.964285 | 0 | 0.130366 | 4.029705 | 0.584577 | 0.154848 | 1 | 0 | 0 | 7 | 13 | 6 | 3 | 0.567333 | 0.144834 | -5.018257 |
SBXKTIHLCIHDHX-UHFFFAOYSA-N | SBXKTIHLCIHDHX | CCNc1nc(NCC)nc(Oc2ccc(C(=O)OC)cc2)n1 | geom_drugs | true | batch1 | -4.534585 | 0.252378 | 1.663033 | 2.981374 | 2.615582 | 1.028846 | 1 | 0.76763 | 0.695652 | 1 | 2.034554 | 0 | 0.020043 | 1.345141 | 0.901164 | 0.04737 | 0.848008 | 0 | 0 | 2 | 13 | 7 | 3 | 0.557958 | 1 | -4.534585 |
SCDXRVSGIAKNJZ-UHFFFAOYSA-N | SCDXRVSGIAKNJZ | Cc1ccc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 | geom_drugs | true | batch1 | -5.569396 | 0.264864 | 2.167516 | 1.166205 | 2.098597 | 1.09167 | 1 | 1 | 0.73913 | 0 | 2.263225 | 0 | 0.030966 | 4.987242 | 0.196729 | 0.137632 | 0.439058 | 0 | 0 | 6 | 23 | 4 | 1 | 0 | 0.148605 | -5.569396 |
SCIKHSSCGNWPCW-UHFFFAOYSA-N | SCIKHSSCGNWPCW | Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)N(C)C | geom_drugs | true | batch1 | -3.902597 | 0.21117 | 4.571487 | 4.821638 | 0.829727 | 1.040832 | 0.846717 | 0.52447 | 0.434783 | 1 | 1.923814 | 0 | 0.01517 | 2.00407 | 0.128537 | 0.043381 | 0.703445 | 0 | 0 | 5 | 11 | 5 | 2 | 0.404167 | 0.385119 | -3.902597 |
SCNLBENVNUGTGE-DEDYPNTBSA-N | SCNLBENVNUGTGE | C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1 | geom_drugs | true | batch1 | -4.060028 | 0.251148 | 3.296824 | 4.387447 | 2.669193 | 1.081892 | 1 | 0.771698 | 0.521739 | 0 | 2.143242 | 0 | 0 | 3.314109 | 0.472507 | 0 | 0.511226 | 0 | 0 | 4 | 15 | 3 | 1 | 0 | 0.189177 | -4.060028 |
SCOIWXYHKHRONI-UHFFFAOYSA-N | SCOIWXYHKHRONI | COc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1 | geom_drugs | true | batch1 | -5.169617 | 0.240715 | 4.546743 | 5.308717 | 3.380773 | 1.103484 | 1 | 1 | 0.521739 | 1 | 2.06836 | 0 | 0 | 6.607731 | 0.099044 | 0 | 0.322113 | 0 | 0 | 4 | 24 | 1 | 0 | 0 | 0.149399 | -5.169617 |
SCPUBMWERIKXPO-UHFFFAOYSA-N | SCPUBMWERIKXPO | CCCN1CCN(C(=O)C(NC(=O)c2ccco2)C(C)C)CC1 | geom_drugs | true | batch1 | -6.136143 | 0.25993 | 0.388013 | 1.987449 | 3.061684 | 1.12972 | 1 | 1 | 0.695652 | 0 | 2.120234 | 0 | 0.021197 | 5.353793 | 0.253107 | 0.135194 | 0.188045 | 0 | 0 | 9 | 28 | 5 | 4 | 0.080417 | 0.503237 | -6.136143 |
SCSHQLZKMACATD-UHFFFAOYSA-N | SCSHQLZKMACATD | CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2Cc1ccccc1 | geom_drugs | true | batch1 | -6.19146 | 0.242224 | 3.261181 | 4.08236 | 1.750121 | 1.04995 | 1 | 1 | 0.608696 | 1 | 1.887673 | 0 | 0 | 4.657249 | 0.318256 | 0 | 0.768589 | 0 | 0 | 9 | 25 | 2 | 2 | 0.13425 | 0.43869 | -6.19146 |
SCSVRNHOICUGEX-UHFFFAOYSA-N | SCSVRNHOICUGEX | O=C(c1cccs1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1 | geom_drugs | true | batch1 | -6.079678 | 0.305397 | 3.510008 | 2.839916 | 1.872434 | 1.035011 | 1 | 1 | 0.608696 | 0 | 2.291212 | 0 | 0.116475 | 3.463334 | 0.758081 | 0.118512 | 0.35208 | 0 | 0 | 7 | 21 | 3 | 2 | 0.05575 | 0.160965 | -6.079678 |
SCTSSAKKVILHNG-UHFFFAOYSA-N | SCTSSAKKVILHNG | Cc1cc(=O)oc2c(CN3CCN(CCO)CC3)c(O)ccc12 | geom_drugs | true | batch1 | -5.254068 | 0.258169 | 4.140226 | 3.415213 | 0.195233 | 1.051584 | 1 | 1 | 0.565217 | 2 | 1.840687 | 0 | 0.057815 | 3.975354 | 0.623756 | 0.067191 | 1 | 1 | 0.935716 | 9 | 23 | 4 | 3 | 0.190556 | 0.152178 | -5.254068 |
SDKQRZPAUAAOQK-UHFFFAOYSA-N | SDKQRZPAUAAOQK | COc1ccc(NC2CS(=O)(=O)CC2NCc2ccco2)cc1 | geom_drugs | true | batch1 | -5.211832 | 0.29556 | 3.511728 | 2.074484 | 0.680849 | 1.057692 | 1 | 0.971109 | 0.521739 | 1 | 1.90396 | 0 | 0.119238 | 3.733767 | 0.945921 | 0.128041 | 0.63272 | 2 | 1.878357 | 14 | 19 | 2 | 4 | 0.114278 | 0.092288 | -5.211832 |
SDMKNIWYWRGHEQ-UHFFFAOYSA-N | SDMKNIWYWRGHEQ | COc1cc(NC(=S)N2c3ccccc3CC2C)cc(OC)c1 | geom_drugs | true | batch1 | -4.963975 | 0.218143 | 5.008676 | 5.911293 | 3.226518 | 1.072373 | 0.906956 | 0.84546 | 0.434783 | 1 | 2.086493 | 0 | 0 | 5.668579 | 0.107819 | 0 | 0.44988 | 0 | 0 | 3 | 15 | 1 | 0 | 0 | 0.18214 | -4.963975 |
SDOXQIJVULDNJQ-UHFFFAOYSA-N | SDOXQIJVULDNJQ | CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1 | geom_drugs | true | batch1 | -5.406874 | 0.24073 | 3.723866 | 4.73105 | 2.203999 | 1.08281 | 1 | 0.949234 | 0.521739 | 2 | 1.92075 | 0 | 0.021343 | 2.704559 | 0 | 0.045388 | 0.823041 | 0 | 0 | 4 | 20 | 3 | 1 | 0 | 0.306308 | -5.406874 |
SDRFDCCLQHBOMS-UHFFFAOYSA-N | SDRFDCCLQHBOMS | O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Br)cc1 | geom_drugs | true | batch1 | -5.022123 | 0.241178 | 3.449428 | 3.930274 | 1.983115 | 1.08066 | 1 | 1 | 0.608696 | 1 | 2.094272 | 0 | 0 | 5.830459 | 0.382067 | 0 | 0.714017 | 0 | 0 | 5 | 25 | 3 | 2 | 0 | 0.085448 | -5.022123 |
SDWNLNMPMNGYQA-UHFFFAOYSA-N | SDWNLNMPMNGYQA | CN(C(=S)SCC(=O)N1CCC(C(N)=O)CC1)C1CCCCC1 | geom_drugs | true | batch1 | -6.755407 | 0.230091 | 0.577528 | 2.145997 | 3.143368 | 1.188444 | 1 | 1 | 0.652174 | 2 | 1.864981 | 0 | 0 | 0.992429 | 0.863763 | 0 | 1 | 0 | 0 | 13 | 23 | 3 | 2 | 0.0664 | 0.196791 | -6.755407 |
SDXFFWFJAXYDCS-UHFFFAOYSA-N | SDXFFWFJAXYDCS | Cc1ccccc1CSCC(=O)c1c(N)n(C)c(=O)n(C)c1=O | geom_drugs | true | batch1 | -5.4527 | 0.251712 | 2.957604 | 4.00056 | 2.821743 | 1.063713 | 1 | 1 | 0.565217 | 0 | 2.102887 | 0 | 0.000066 | 7.995195 | 0 | 0.0414 | 0.992276 | 0 | 0 | 3 | 21 | 1 | 1 | 0.07525 | 0.159928 | -5.4527 |
SEMBABNNFURFAZ-UHFFFAOYSA-O | SEMBABNNFURFAZ | Cc1ccc(OCCCC[NH+]2CCc3ccccc3C2)c(C)c1 | geom_drugs | true | batch1 | -5.475181 | 0.263584 | 2.405103 | 3.736304 | 3.133481 | 1.144975 | 1 | 1 | 0.652174 | 0 | 2.218687 | 0 | 0.029582 | 5.027318 | 0 | 0.13633 | 0.903994 | 0 | 0 | 13 | 30 | 2 | 1 | 0 | 0.151349 | -5.475181 |
SEMLPCMAHIOFQO-UHFFFAOYSA-N | SEMLPCMAHIOFQO | CN(C)C1=NP(N(C)C)(N(C)C)=NC(c2ccccc2)=C1C#N | geom_drugs | true | batch1 | -4.020006 | 0.170493 | 5.241777 | 5.416092 | 1.140556 | 1.121147 | 0.719811 | 0.719811 | 0.347826 | 1 | 2.016738 | 0 | 0.000137 | 8.238031 | 0.248634 | 0.156175 | 0.235551 | 0 | 0 | 2 | 13 | 0 | 0 | 0 | 0.135628 | -4.020006 |
SEQHMFBIYJGHBY-UHFFFAOYSA-N | SEQHMFBIYJGHBY | C=C(C)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N | geom_drugs | true | batch1 | -6.004508 | 0.251112 | 3.598799 | 3.871336 | 1.57572 | 1.083355 | 1 | 0.771698 | 0.565217 | 0 | 2.137883 | 0 | 0 | 2.740758 | 0 | 0 | 0.578982 | 0 | 0 | 6 | 15 | 4 | 2 | 0.232571 | 0.181247 | -6.004508 |
SEROCMLGXJQTCL-UHFFFAOYSA-N | SEROCMLGXJQTCL | COc1ccccc1N1CCN(CC(=O)Nc2nccs2)CC1 | geom_drugs | true | batch1 | -6.430822 | 0.288429 | 2.29604 | 2.392174 | 1.554434 | 1.066036 | 1 | 1 | 0.695652 | 1 | 2.078321 | 0 | 0.104058 | 3.082515 | 0.631143 | 0.104418 | 1 | 1 | 0.410502 | 12 | 29 | 3 | 3 | 0 | 0.175225 | -6.430822 |
SETQCOHZFWGFLD-UHFFFAOYSA-O | SETQCOHZFWGFLD | COc1ccc(C[NH2+]CCSc2nnnn2C)c(OC)c1OC | geom_drugs | true | batch1 | -5.228498 | 0.228972 | 3.657279 | 4.37437 | 2.042811 | 1.089434 | 0.923576 | 0.476651 | 0.434783 | 1 | 1.878431 | 0 | 0.015784 | 5.709087 | 0 | 0.152323 | 0.45311 | 0 | 0 | 5 | 10 | 5 | 2 | 0.290625 | 0.22753 | -5.228498 |
SEUBULKBJSPKHQ-UHFFFAOYSA-N | SEUBULKBJSPKHQ | O=C(NNC1=Nc2ccccc2SC1)c1cccc([N+](=O)[O-])c1 | geom_drugs | true | batch1 | -6.064373 | 0.249186 | 4.332273 | 5.643556 | 3.074376 | 0.97233 | 1 | 0.745755 | 0.521739 | 1 | 2.085396 | 0 | 0 | 7.107347 | 0.030315 | 0 | 0.282921 | 0 | 0 | 8 | 14 | 3 | 1 | 0.261643 | 0.146043 | -6.064373 |
SEUFZHDJHQHDNH-UHFFFAOYSA-N | SEUFZHDJHQHDNH | COC(=O)c1ccc(NC(=S)NCCc2ccccc2C)cc1 | geom_drugs | true | batch1 | -3.836041 | 0.271199 | 2.809723 | 4.416155 | 2.308041 | 1.087484 | 1 | 0.76763 | 0.608696 | 0 | 2.108669 | 0 | 0.044847 | 2.776767 | 0.626368 | 0.046901 | 0.728174 | 0 | 0 | 4 | 13 | 4 | 3 | 0 | 0.189216 | -3.836041 |
SEVZRMKMZKJXIA-UHFFFAOYSA-N | SEVZRMKMZKJXIA | CCN(CCNC(=O)c1ccc(C#N)cc1)c1cccc(C)c1 | geom_drugs | true | batch1 | -5.323303 | 0.241191 | 4.617351 | 3.33375 | 1.572316 | 1.080172 | 1 | 1 | 0.521739 | 1 | 2.007832 | 0 | 0 | 5.261191 | 0.837444 | 0 | 0.243758 | 1 | 0.962519 | 9 | 22 | 2 | 2 | 0 | 0.206755 | -5.323303 |
SEXFOLJQXDYHIX-UHFFFAOYSA-N | SEXFOLJQXDYHIX | O=S(=O)(c1ccc(NCc2ccc(F)cc2)nc1)N1CCCC1 | geom_drugs | true | batch1 | -5.045921 | 0.253064 | 3.238161 | 2.750937 | 0.88752 | 1.033634 | 1 | 0.92329 | 0.608696 | 0 | 2.364143 | 0 | 0 | 2.793731 | 0 | 0 | 0.628344 | 0 | 0 | 12 | 19 | 4 | 0 | 0.030667 | 0.205465 | -5.045921 |
SFABKXMJNILINE-UHFFFAOYSA-N | SFABKXMJNILINE | CN(C)S(=O)(=O)N(CCN1CCOCC1)Cc1ccccc1F | geom_drugs | true | batch1 | -3.487717 | 0.243442 | 4.022556 | 4.380698 | 1.249069 | 1.112201 | 1 | 0.80171 | 0.521739 | 1 | 1.688887 | 0 | 0.006342 | 6.250028 | 0.090087 | 0.129802 | 1 | 0 | 0 | 8 | 18 | 4 | 0 | 0 | 0.216106 | -3.487717 |
SFCJAXKHIYXCGG-UHFFFAOYSA-N | SFCJAXKHIYXCGG | CCN1C(c2ccccc2)C(C)C(=O)C(C)C1c1ccccc1 | geom_drugs | true | batch1 | -5.00999 | 0.249361 | 3.922566 | 4.196109 | 1.142384 | 1.114667 | 1 | 1 | 0.521739 | 1 | 2.068315 | 0 | 0.019567 | 5.024795 | 0.136595 | 0.089968 | 0.292585 | 0 | 0 | 7 | 24 | 1 | 1 | 0 | 0.183911 | -5.00999 |
SFISXSOEMZXFOK-UHFFFAOYSA-O | SFISXSOEMZXFOK | COc1cccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)c1 | geom_drugs | true | batch1 | -5.217071 | 0.270312 | 3.831585 | 5.126049 | 3.04728 | 1.090867 | 1 | 0.997052 | 0.521739 | 0 | 2.260328 | 0 | 0.043037 | 4.570221 | 0 | 0.137631 | 0.065044 | 0 | 0 | 2 | 20 | 2 | 1 | 0 | 0.086676 | -5.217071 |
SFMNUAWELJDMDE-UHFFFAOYSA-N | SFMNUAWELJDMDE | CN(C)c1ccc(C(=O)C(O)c2ccc(C(C)(C)C)cc2)cc1 | geom_drugs | true | batch1 | -5.654317 | 0.24047 | 3.89666 | 5.21231 | 2.630548 | 1.121892 | 1 | 1 | 0.478261 | 1 | 1.918707 | 0 | 0 | 3.417128 | 0.760757 | 0 | 1 | 0 | 0 | 9 | 24 | 0 | 1 | 0 | 0.180351 | -5.654317 |
SFNQOGDRQDZZFF-UHFFFAOYSA-N | SFNQOGDRQDZZFF | CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(OC)cc1 | geom_drugs | true | batch1 | -5.457775 | 0.241673 | 3.963464 | 4.599692 | 1.803212 | 1.063971 | 1 | 0.819517 | 0.521739 | 1 | 1.769316 | 0 | 0 | 3.73243 | 0.346527 | 0 | 0.822261 | 0 | 0 | 4 | 15 | 3 | 1 | 0 | 0.439388 | -5.457775 |
SFPMCNGQOVTBMP-UHFFFAOYSA-O | SFPMCNGQOVTBMP | CC12CCC(C(=O)N(CC(O)C[NH+]3CCCCC3)C1=O)C2(C)C | geom_drugs | true | batch1 | -7.915991 | 0.245823 | 1.621071 | 2.803576 | 3.151409 | 1.148272 | 1 | 1 | 0.73913 | 1 | 1.592062 | 0 | 0.012383 | 5.807202 | 0.266369 | 0.135483 | 0.481505 | 0 | 0 | 13 | 34 | 4 | 1 | 0.027333 | 0.233333 | -7.915991 |
SFPOZDNMRSUUFC-UHFFFAOYSA-N | SFPOZDNMRSUUFC | O=C(Cc1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1 | geom_drugs | true | batch1 | -5.888519 | 0.25934 | 1.108202 | 2.507942 | 2.765149 | 1.109821 | 1 | 1 | 0.652174 | 0 | 2.412781 | 0 | 0.019377 | 5.414896 | 0 | 0.132116 | 0.157017 | 0 | 0 | 3 | 25 | 3 | 1 | 0 | 0.12923 | -5.888519 |
SFSHJGNPSPVNDM-UHFFFAOYSA-N | SFSHJGNPSPVNDM | COc1ccc2cc3c(N)c(C(=O)N4CCCC4)sc3nc2c1 | geom_drugs | true | batch1 | -6.49601 | 0.299972 | 2.326171 | 1.631318 | 2.624292 | 1.013305 | 1 | 1 | 0.695652 | 1 | 1.754644 | 0 | 0.12329 | 4.36421 | 0.325655 | 0.173016 | 0.341174 | 0 | 0 | 4 | 19 | 4 | 1 | 0.112667 | 0.180938 | -6.49601 |
SFWQETYUUJQLEE-UHFFFAOYSA-N | SFWQETYUUJQLEE | CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCOC | geom_drugs | true | batch1 | -4.349409 | 0.194563 | 4.707958 | 5.133868 | 1.315254 | 1.048201 | 0.769041 | 0.64605 | 0.391304 | 0 | 2.175916 | 0 | 0 | 5.760055 | 0 | 0 | 0.471084 | 0 | 0 | 4 | 11 | 2 | 1 | 0.015667 | 0.416678 | -4.349409 |
SFYXYBQQURHMSV-UHFFFAOYSA-N | SFYXYBQQURHMSV | Cc1nc(NC(=S)NC(=O)COc2ccc(Cl)cc2)ccc1Br | geom_drugs | true | batch1 | -4.244126 | 0.219263 | 4.898218 | 5.611797 | 2.470163 | 1.075212 | 0.91176 | 0.675266 | 0.434783 | 1 | 1.957222 | 0 | 0 | 7.587377 | 0 | 0 | 0.540425 | 0 | 0 | 4 | 11 | 2 | 0 | 0.021667 | 0.194908 | -4.244126 |
SGAHDWZOTYOSNZ-UHFFFAOYSA-O | SGAHDWZOTYOSNZ | O=C(CN1CC[NH+](c2ccc(F)cc2)CC1)NCc1cccs1 | geom_drugs | true | batch1 | -6.469607 | 0.257447 | 2.67892 | 3.411308 | 1.593139 | 1.080545 | 1 | 1 | 0.652174 | 1 | 1.941863 | 0 | 0.036145 | 4.744496 | 0.18305 | 0.131243 | 0.201405 | 0 | 0 | 3 | 28 | 2 | 3 | 0 | 0.191413 | -6.469607 |
SGIIYAZGAFCUKR-UHFFFAOYSA-N | SGIIYAZGAFCUKR | O=C(CN1CCCCC1)Nc1cccc(Oc2ccccc2)c1 | geom_drugs | true | batch1 | -5.878502 | 0.25417 | 1.724493 | 2.123158 | 3.049913 | 1.065778 | 1 | 1 | 0.652174 | 2 | 1.907037 | 0 | 0.050129 | 5.234202 | 0.328299 | 0.141047 | 1 | 0 | 0 | 3 | 19 | 3 | 2 | 0 | 0.140698 | -5.878502 |
SGMSXDRMGISJNH-MHWRWJLKSA-N | SGMSXDRMGISJNH | O=c1[nH]c(=S)n(C2CCCCC2)c(O)c1/C=N/N1CCOCC1 | geom_drugs | true | batch1 | -6.664762 | 0.241422 | 1.177796 | 2.7953 | 2.884775 | 1.071799 | 1 | 0.919222 | 0.695652 | 1 | 2.007736 | 0 | 0 | 3.710976 | 0 | 0 | 0.148193 | 0 | 0 | 7 | 17 | 6 | 2 | 0.326429 | 0.267099 | -6.664762 |
SGNXNTLTFPXHQK-UHFFFAOYSA-N | SGNXNTLTFPXHQK | O=C1C(Cc2c[nH]c3ccccc23)NC(=S)N1C1CCCCC1 | geom_drugs | true | batch1 | -6.882 | 0.221487 | 1.668404 | 3.183796 | 2.870751 | 1.069649 | 1 | 1 | 0.782609 | 3 | 1.626486 | 0 | 0 | 3.814398 | 0.255977 | 0 | 0.596359 | 0 | 0 | 4 | 22 | 4 | 2 | 0 | 0.315682 | -6.882 |
SGPDNVUUSJJXFT-UHFFFAOYSA-N | SGPDNVUUSJJXFT | CN(C)CCCN=Cc1c(O)n(Cc2ccco2)c(=O)[nH]c1=O | geom_drugs | true | batch1 | -6.68584 | 0.264272 | 2.595498 | 3.276157 | 1.917554 | 1.038079 | 1 | 0.893278 | 0.695652 | 1 | 1.898378 | 0 | 0.047691 | 4.152679 | 0.454692 | 0.059838 | 1 | 0 | 0 | 6 | 16 | 6 | 3 | 0.547875 | 0.143534 | -6.68584 |
SGUDOLPTULDWPK-UHFFFAOYSA-N | SGUDOLPTULDWPK | Cc1cc(C2=NNC(=NC3CC3)SC2)c(C)n1-c1ccccc1 | geom_drugs | true | batch1 | -5.603895 | 0.24135 | 2.965092 | 3.661636 | 1.822267 | 1.074265 | 1 | 1 | 0.695652 | 1 | 2.02092 | 0 | 0 | 0.66545 | 0.983694 | 0 | 1 | 1 | 0.96272 | 3 | 20 | 4 | 2 | 0 | 0.246456 | -5.603895 |
SHBZJENVKBMZAP-UHFFFAOYSA-N | SHBZJENVKBMZAP | CC1Cc2ccccc2N1CC(=O)NC(=O)NC1CCCCC1 | geom_drugs | true | batch1 | -6.03322 | 0.231017 | 4.477969 | 4.937922 | 3.25559 | 1.092588 | 1 | 1 | 0.478261 | 2 | 1.744393 | 0 | 0.000237 | 7.455252 | 0 | 0.043828 | 0.160001 | 0 | 0 | 3 | 22 | 1 | 2 | 0.0048 | 0.145432 | -6.03322 |
SHFSYRGBXUYCKE-UHFFFAOYSA-O | SHFSYRGBXUYCKE | c1ccc(-c2ccccc2OCCCC[NH+]2CCCCC2)cc1 | geom_drugs | true | batch1 | -4.131577 | 0.240465 | 4.49355 | 5.763649 | 2.781768 | 1.144688 | 1 | 0.96704 | 0.521739 | 1 | 1.883322 | 0 | 0.000426 | 7.638417 | 0 | 0.117174 | 0.322727 | 0 | 0 | 3 | 17 | 1 | 1 | 0 | 0.215201 | -4.131577 |
SHJMPVGPSBTTPT-UHFFFAOYSA-N | SHJMPVGPSBTTPT | Cc1cc(C(=O)NC2CCCN(Cc3ccccc3F)C2)n[nH]1 | geom_drugs | true | batch1 | -6.638101 | 0.296248 | 3.919079 | 4.630445 | 2.915111 | 1.046652 | 1 | 1 | 0.565217 | 2 | 1.934928 | 0 | 0.141941 | 2.969762 | 0.614554 | 0.143834 | 1 | 0 | 0 | 4 | 22 | 1 | 2 | 0.0034 | 0.15947 | -6.638101 |
SHLFHKUQXZDDCX-UHFFFAOYSA-N | SHLFHKUQXZDDCX | CC(C)(C)CN1CCN(CCCc2ccccc2)C(CCO)C1 | geom_drugs | true | batch1 | -5.57014 | 0.240952 | 3.308496 | 4.500699 | 2.572201 | 1.221563 | 1 | 1 | 0.565217 | 1 | 1.996796 | 0 | 0.002033 | 6.608312 | 0 | 0.07419 | 0.730439 | 0 | 0 | 6 | 27 | 1 | 0 | 0 | 0.080478 | -5.57014 |
SHROANCCKWVCHN-UHFFFAOYSA-O | SHROANCCKWVCHN | CC(C)CCC(CC[NH+]1CCOCC1)c1ccc2c(c1)OCO2 | geom_drugs | true | batch1 | -4.565845 | 0.247005 | 4.523408 | 4.948173 | 1.246422 | 1.158509 | 1 | 1 | 0.391304 | 1 | 1.889138 | 0 | 0.015134 | 5.594456 | 0 | 0.126903 | 1 | 0 | 0 | 6 | 22 | 0 | 1 | 0 | 0.149277 | -4.565845 |
SHSNAHBZFLWRPN-UHFFFAOYSA-N | SHSNAHBZFLWRPN | N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccccc1F | geom_drugs | true | batch1 | -5.22614 | 0.252553 | 3.781834 | 4.603636 | 3.410902 | 0.953462 | 1 | 0.745755 | 0.565217 | 1 | 1.894603 | 0 | 0.000222 | 7.535565 | 0 | 0.048758 | 0.597375 | 0 | 0 | 4 | 14 | 5 | 1 | 0.569286 | 0.330882 | -5.22614 |
SHWWLGCEVAESST-UHFFFAOYSA-N | SHWWLGCEVAESST | N#Cc1c(NCCCO)nc(-c2ccccc2)c2c1CCCC2 | geom_drugs | true | batch1 | -5.498381 | 0.210473 | 4.589116 | 4.937052 | 1.061738 | 1.060961 | 0.954774 | 0.893278 | 0.478261 | 3 | 1.825624 | 0 | 0 | 8.011142 | 0.001487 | 0 | 1 | 0 | 0 | 3 | 16 | 1 | 0 | 0.03725 | 0.261091 | -5.498381 |
SILHECPPOKQRBA-SXGWCWSVSA-N | SILHECPPOKQRBA | CC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 | geom_drugs | true | batch1 | -4.369308 | 0.25021 | 4.213707 | 5.196387 | 1.910176 | 1.155642 | 1 | 1 | 0.391304 | 0 | 2.423921 | 0 | 0 | 3.957 | 0 | 0 | 0.427067 | 0 | 0 | 3 | 25 | 1 | 1 | 0 | 0.122817 | -4.369308 |
SILRXERXOYEGDE-UHFFFAOYSA-N | SILRXERXOYEGDE | N/C(=N\OC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccncc1 | geom_drugs | true | batch1 | -5.912129 | 0.251785 | 1.094928 | 2.764197 | 2.763313 | 1.026724 | 1 | 0.928951 | 0.695652 | 1 | 1.943321 | 0 | 0.018419 | 2.195737 | 0.213527 | 0.047402 | 0.620042 | 0 | 0 | 4 | 15 | 5 | 3 | 0.372222 | 0.232302 | -5.912129 |
SIMKOIOOBVQLGV-DJKKODMXSA-N | SIMKOIOOBVQLGV | CC(C)(C)c1cc(/C=N/OCC(=O)NN)cc(C(C)(C)C)c1O | geom_drugs | true | batch1 | -4.931098 | 0.220396 | 3.906119 | 4.566154 | 1.552491 | 1.144344 | 0.920479 | 0.572288 | 0.478261 | 1 | 1.789495 | 0 | 0 | 8.04022 | 0.273269 | 0 | 0.581195 | 0 | 0 | 1 | 11 | 5 | 1 | 0.513056 | 0.237897 | -4.931098 |
SIRWCSKPXZZZGI-UHFFFAOYSA-N | SIRWCSKPXZZZGI | Cc1cccc(OCCCC(=O)Nc2ccc(N(C)C)cc2)c1 | geom_drugs | true | batch1 | -5.125422 | 0.240709 | 3.763525 | 3.654254 | 1.686572 | 1.103857 | 1 | 0.92329 | 0.521739 | 1 | 2.03157 | 0 | 0 | 3.092111 | 0.666349 | 0 | 0.37489 | 0 | 0 | 5 | 19 | 3 | 3 | 0 | 0.156738 | -5.125422 |
SISRCJJMJBGMIL-UHFFFAOYSA-N | SISRCJJMJBGMIL | Cc1ccc(C)c(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1 | geom_drugs | true | batch1 | -5.738327 | 0.277518 | 2.502202 | 2.81744 | 1.557346 | 1.039742 | 1 | 1 | 0.695652 | 0 | 2.223344 | 0 | 0.055104 | 2.984048 | 0 | 0.1115 | 0.568434 | 0 | 0 | 4 | 27 | 3 | 0 | 0.020917 | 0.158879 | -5.738327 |
SIUIHTJFASAEGO-UHFFFAOYSA-N | SIUIHTJFASAEGO | O=C(C1CCCO1)N1CCN(C(=S)Nc2cccc(Cl)c2)CC1 | geom_drugs | true | batch1 | -5.805491 | 0.250831 | 3.972358 | 4.944795 | 3.383439 | 1.096745 | 1 | 1 | 0.565217 | 0 | 2.150045 | 0 | 0 | 2.515609 | 0.838789 | 0 | 1 | 0 | 0 | 4 | 23 | 4 | 2 | 0 | 0.125099 | -5.805491 |
SIVXBEYJRWTZEZ-CMDGGOBGSA-N | SIVXBEYJRWTZEZ | O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1cccnc1 | geom_drugs | true | batch1 | -5.04171 | 0.244583 | 0.469807 | 1.553413 | 3.158302 | 1.012215 | 1 | 0.568219 | 0.565217 | 1 | 1.998795 | 0 | 0 | 4.509615 | 0.297703 | 0 | 1 | 0 | 0 | 3 | 9 | 5 | 3 | 0.321111 | 0.193177 | -5.04171 |
SIWDEKCLTREJAU-UHFFFAOYSA-N | SIWDEKCLTREJAU | CCOC(=O)C1=C(C)Nc2nc(=S)[nH]n2C1c1ccc(Cl)cc1 | geom_drugs | true | batch1 | -3.498525 | 0.183912 | 4.974971 | 4.635915 | 0.542772 | 1.03871 | 0.706419 | 0.32099 | 0.391304 | 1 | 2.008525 | 0 | 0.03229 | 4.423398 | 0.488968 | 0.046943 | 0.867441 | 0 | 0 | 2 | 5 | 4 | 2 | 0.132667 | 0.140063 | -3.498525 |
SIZRILDZWSFJEO-LICLKQGHSA-N | SIZRILDZWSFJEO | CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)c(O)c1 | geom_drugs | true | batch1 | -5.926624 | 0.232189 | 0.766094 | 2.200058 | 3.28407 | 1.050753 | 1 | 0.819517 | 0.652174 | 2 | 1.841658 | 0 | 0 | 1.832464 | 0.860307 | 0 | 0.505381 | 0 | 0 | 11 | 14 | 6 | 2 | 0.480143 | 0.30275 | -5.926624 |
SJBXKSNDHHGLFN-UHFFFAOYSA-N | SJBXKSNDHHGLFN | CCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(CCCO)C3 | geom_drugs | true | batch1 | -3.249744 | 0.260951 | 4.267307 | 4.820009 | 1.393535 | 1.066294 | 1 | 0.849529 | 0.521739 | 1 | 1.91428 | 0 | 0.043014 | 4.793909 | 0.215137 | 0.081179 | 0.195056 | 1 | 0.996893 | 9 | 18 | 4 | 3 | 0.0388 | 0.209144 | -3.249744 |
SJLKEQUQOVXRQZ-UHFFFAOYSA-N | SJLKEQUQOVXRQZ | O=C(NCCN1CCOCC1)c1ccccc1-c1ccccc1 | geom_drugs | true | batch1 | -3.809016 | 0.241455 | 3.397385 | 4.540864 | 2.421465 | 1.070681 | 1 | 0.827654 | 0.478261 | 1 | 1.891578 | 0 | 0 | 4.768681 | 0.214462 | 0 | 0.29609 | 0 | 0 | 7 | 19 | 4 | 2 | 0 | 0.132076 | -3.809016 |
SJNWHWAKVAFGNY-UHFFFAOYSA-N | SJNWHWAKVAFGNY | CCc1cccc(C)c1NC(=O)CN(C)Cc1cccc(F)c1 | geom_drugs | true | batch1 | -5.103163 | 0.240925 | 0.838962 | 2.445358 | 2.777995 | 1.091871 | 1 | 1 | 0.73913 | 1 | 1.887621 | 0 | 0 | 3.275324 | 0.45099 | 0 | 0.823448 | 0 | 0 | 13 | 27 | 3 | 1 | 0 | 0.244629 | -5.103163 |
SJQXTZQXFXMIQD-UHFFFAOYSA-N | SJQXTZQXFXMIQD | CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C1 | geom_drugs | true | batch1 | -6.378568 | 0.241534 | 3.27766 | 4.313147 | 2.751561 | 1.088373 | 1 | 0.971109 | 0.565217 | 1 | 1.735967 | 0 | 0.001192 | 7.257523 | 0 | 0.146094 | 0.270753 | 0 | 0 | 3 | 19 | 2 | 1 | 0 | 0.175832 | -6.378568 |
SLORYUOBEXZZJA-UHFFFAOYSA-N | SLORYUOBEXZZJA | CC1CCC2(CC1)Nc1ccccc1C(=O)N2c1ccccc1 | geom_drugs | true | batch1 | -4.675802 | 0.23638 | 4.439669 | 4.578615 | 1.092815 | 1.051642 | 0.936921 | 0.819517 | 0.478261 | 0 | 2.267395 | 0 | 0 | 4.458588 | 0.313713 | 0 | 1 | 0 | 0 | 5 | 15 | 2 | 0 | 0 | 0.259802 | -4.675802 |
SLQPBEQQHWJYJH-UHFFFAOYSA-N | SLQPBEQQHWJYJH | CC(C)OC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C | geom_drugs | true | batch1 | -5.621404 | 0.25611 | 2.52904 | 3.306267 | 3.299554 | 1.101477 | 1 | 0.823585 | 0.608696 | 1 | 1.889563 | 0 | 0.034138 | 2.136494 | 0.503269 | 0.045294 | 0.71128 | 0 | 0 | 5 | 17 | 5 | 3 | 0.125556 | 0.140118 | -5.621404 |
SLVZCCAZHUWUNK-UHFFFAOYSA-N | SLVZCCAZHUWUNK | COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br | geom_drugs | true | batch1 | -5.311489 | 0.231108 | 1.840705 | 2.687128 | 2.801086 | 1.083527 | 1 | 0.793573 | 0.565217 | 2 | 1.885192 | 0 | 0 | 2.303196 | 0.080433 | 0 | 0.666378 | 0 | 0 | 1 | 14 | 3 | 2 | 0.0239 | 0.306316 | -5.311489 |
SLYKTHAXHUHFOL-UHFFFAOYSA-O | SLYKTHAXHUHFOL | CC[NH2+]CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3 | geom_drugs | true | batch1 | -5.164887 | 0.260936 | 2.235596 | 3.576246 | 2.566326 | 1.038108 | 1 | 1 | 0.73913 | 2 | 1.752944 | 0 | 0.062504 | 1.478639 | 0.952167 | 0.131106 | 1 | 1 | 0.786825 | 7 | 19 | 6 | 4 | 0.465667 | 0.3328 | -5.164887 |
SMDHCQAYESWHAE-UHFFFAOYSA-N | SMDHCQAYESWHAE | CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | geom_drugs | true | batch1 | -4.253981 | 0.170121 | 4.978833 | 4.048317 | 0.909916 | 0.999627 | 0.64647 | 0.64647 | 0.391304 | 0 | 2.439417 | 0 | 0.006115 | 1.791515 | 0.392329 | 0.010042 | 0.508057 | 0 | 0 | 3 | 11 | 0 | 1 | 0 | 0.204849 | -4.253981 |
SMEHUBTZJNZVHX-UHFFFAOYSA-O | SMEHUBTZJNZVHX | CC[NH+](CC)CC#CCC(C)(c1ccccc1)c1ccccc1 | geom_drugs | true | batch1 | -4.059162 | 0.250194 | 4.406807 | 3.759683 | 2.082016 | 1.174452 | 1 | 1 | 0.478261 | 0 | 2.334318 | 0 | 0.00014 | 8.168282 | 0.051831 | 0.134135 | 0.103339 | 0 | 0 | 9 | 21 | 0 | 0 | 0 | 0.142938 | -4.059162 |
SMGNULSNYUMZSJ-UHFFFAOYSA-N | SMGNULSNYUMZSJ | CC(=O)c1cccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)c1 | geom_drugs | true | batch1 | -6.445092 | 0.250561 | 0.405978 | 1.967593 | 3.158563 | 1.114265 | 1 | 1 | 0.826087 | 0 | 2.195031 | 0 | 0 | 2.186 | 0.975856 | 0 | 1 | 0 | 0 | 7 | 24 | 4 | 3 | 0.0192 | 0.303407 | -6.445092 |
SMJDNOPOCBRZRH-UHFFFAOYSA-N | SMJDNOPOCBRZRH | COCCNC(=S)Nc1cc2oc3ccccc3c2cc1OC | geom_drugs | true | batch1 | -5.904974 | 0.252618 | 3.670316 | 4.761771 | 1.885221 | 1.04172 | 1 | 1 | 0.565217 | 0 | 2.154762 | 0 | 0 | 7.248201 | 0.190251 | 0 | 0.526797 | 0 | 0 | 3 | 18 | 1 | 1 | 0 | 0.16044 | -5.904974 |
SMKAVGHSLMSLLD-UHFFFAOYSA-N | SMKAVGHSLMSLLD | N/C(CC(=O)Nc1ccc(F)cc1F)=N\OC(=O)c1cccs1 | geom_drugs | true | batch1 | -5.627649 | 0.257614 | 3.583042 | 4.253455 | 2.246372 | 0.960688 | 1 | 0.693868 | 0.565217 | 1 | 2.046798 | 0 | 0.014467 | 1.795368 | 0.250126 | 0.047383 | 0.529232 | 0 | 0 | 2 | 12 | 4 | 2 | 0.375333 | 0.27335 | -5.627649 |
SMMXGOOMDDOINT-UHFFFAOYSA-N | SMMXGOOMDDOINT | C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1 | geom_drugs | true | batch1 | -4.741459 | 0.261298 | 3.683856 | 2.896145 | 2.18494 | 0.999713 | 1 | 0.997052 | 0.565217 | 1 | 1.957935 | 0 | 0.034567 | 2.043851 | 0.384713 | 0.048283 | 0.575083 | 0 | 0 | 8 | 20 | 3 | 3 | 0.2534 | 0.240282 | -4.741459 |
SMNHNJFVCHCDPV-UHFFFAOYSA-N | SMNHNJFVCHCDPV | Cc1ccc(NC(=S)NCc2ccc(Cl)cc2)c(OC(F)F)c1 | geom_drugs | true | batch1 | -4.90836 | 0.232883 | 4.914896 | 4.504924 | 0.316715 | 1.048573 | 1 | 0.771698 | 0.478261 | 2 | 2.044815 | 0 | 0.001327 | 5.220177 | 0.299909 | 0.007362 | 0.546734 | 0 | 0 | 5 | 14 | 3 | 3 | 0 | 0.225161 | -4.90836 |
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