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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CRNNFEKVPRFZKJ-UHFFFAOYSA-N | CRNNFEKVPRFZKJ | ON=C1c2ccccc2-c2ccccc21 | geom_drugs | true | batch0 | -4.320481 | 0.372935 | 4.306835 | 3.526165 | 1.667876 | 0.634036 | 0.693868 | 0.693868 | 0.533333 | 0 | 2.388672 | 0 | 0.010114 | 6.603874 | 0.52332 | 0.183192 | 0.267422 | 0 | 0 | 2 | 12 | 0 | 0 | 0 | 0.129904 | -4.320481 |
CSYLYUAMXUGIFE-UHFFFAOYSA-N | CSYLYUAMXUGIFE | Cn1c(=S)n(C)c2ccccc21 | geom_drugs | true | batch0 | -5.115564 | 0.364499 | 3.717688 | 2.815997 | 1.598467 | 0.574652 | 0.669336 | 0.546344 | 0.666667 | 0 | 2.217568 | 0 | 0 | 4.541846 | 0.65239 | 0 | 0.432882 | 0 | 0 | 2 | 10 | 2 | 2 | 0 | 0.239633 | -5.115564 |
CTQMJYWDVABFRZ-UHFFFAOYSA-N | CTQMJYWDVABFRZ | Oc1ccc(Cl)c2cccnc12 | geom_drugs | true | batch0 | -4.829033 | 0.31074 | 4.104751 | 3.199151 | 1.577782 | 0.522925 | 0.581897 | 0.520401 | 0.583333 | 1 | 1.70265 | 0 | 0 | 5.055698 | 0.349792 | 0 | 0.449773 | 0 | 0 | 0 | 9 | 1 | 1 | 0 | 0.130861 | -4.829033 |
DBTMWGYRMRRCRG-UHFFFAOYSA-N | DBTMWGYRMRRCRG | CC(=O)n1cc(CO)c2ccccc21 | geom_drugs | true | batch0 | -4.897132 | 0.323744 | 4.725175 | 5.287521 | 1.47339 | 0.625376 | 0.546344 | 0.546344 | 0.428571 | 1 | 1.885765 | 0 | 0 | 7.026536 | 0.166769 | 0 | 0.655261 | 0 | 0 | 0 | 10 | 0 | 0 | 0 | 0.152072 | -4.897132 |
DDPQKZFRVMYIQG-UHFFFAOYSA-N | DDPQKZFRVMYIQG | S=c1[nH]c2cc3ccccc3cc2[nH]1 | geom_drugs | true | batch0 | -7.98975 | 0.429703 | 0.523369 | 1.659463 | 3.228139 | 0.608172 | 1 | 0.96704 | 0.928571 | 2 | 1.91177 | 0 | 0 | 2.914683 | 0.621435 | 0 | 0.391146 | 1 | 0.999759 | 6 | 17 | 2 | 2 | 0 | 0.244482 | -7.98975 |
DELOXTZBUOKDFV-UHFFFAOYSA-O | DELOXTZBUOKDFV | CC1=CC=C[NH+]2CC(O)CN=C12 | geom_drugs | true | batch0 | -7.009692 | 0.476803 | 0.653913 | 1.259587 | 2.853287 | 0.568143 | 1 | 0.949234 | 1 | 0 | 2.296383 | 0 | 0.069473 | 3.546197 | 0 | 0.143172 | 0.132394 | 0 | 0 | 8 | 19 | 3 | 1 | 0 | 0.158208 | -7.009692 |
DFGAHPGOXCAQBB-UHFFFAOYSA-N | DFGAHPGOXCAQBB | O=c1[nH]c2cccnc2c2ccsc12 | geom_drugs | true | batch0 | -6.61523 | 0.438546 | 1.752747 | 1.666896 | 2.691537 | 0.581878 | 1 | 0.715743 | 0.928571 | 1 | 2.078035 | 0 | 0 | 1.644665 | 0.571896 | 0 | 1 | 0 | 0 | 4 | 10 | 3 | 1 | 0 | 0.155512 | -6.61523 |
DHYPYHUCGZMJCS-UHFFFAOYSA-O | DHYPYHUCGZMJCS | C1=C(c2ccco2)[NH+]2CCN=C2S1 | geom_drugs | true | batch0 | -5.364268 | 0.439064 | 2.867897 | 3.511984 | 1.784003 | 0.582652 | 0.950718 | 0.745755 | 0.846154 | 0 | 2.24719 | 0 | 0.00604 | 6.201816 | 0.225943 | 0.114916 | 0.2936 | 0 | 0 | 3 | 14 | 2 | 1 | 0 | 0.125292 | -5.364268 |
DKNWSYNQZKUICI-UHFFFAOYSA-O | DKNWSYNQZKUICI | [NH3+]C12CC3CC(CC(C3)C1)C2 | geom_drugs | true | batch0 | -7.641373 | 0.513039 | 0.377386 | 2.056735 | 3.200454 | 0.575025 | 1 | 1 | 1 | 0 | 2.3572 | 0 | 0.146205 | 3.291687 | 0.571813 | 0.146512 | 1 | 0 | 0 | 10 | 25 | 1 | 1 | 0 | 0.155989 | -7.641373 |
DNGYUVWGPVXTCR-UHFFFAOYSA-N | DNGYUVWGPVXTCR | O=c1c2ccccc2[nH]c2ccc(F)cc12 | geom_drugs | true | batch0 | -6.721029 | 0.440122 | 0.420143 | 1.534202 | 3.016879 | 0.647742 | 1 | 1 | 1 | 0 | 2.162884 | 0 | 0 | 1.403236 | 0.637177 | 0 | 1 | 0 | 0 | 5 | 21 | 2 | 1 | 0 | 0.126941 | -6.721029 |
DTGKSKDOIYIVQL-QXFUBDJGSA-N | DTGKSKDOIYIVQL | CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2 | geom_drugs | true | batch0 | -7.434895 | 0.439952 | 0.170989 | 1.759413 | 3.34532 | 0.596703 | 1 | 1 | 1 | 1 | 1.998658 | 0 | 0 | 1.77411 | 0.958829 | 0 | 0.425878 | 1 | 0.989214 | 11 | 26 | 1 | 1 | 0 | 0.135736 | -7.434895 |
DTGKSKDOIYIVQL-SHTILUHOSA-N | DTGKSKDOIYIVQL | CC1(C)[C@@H]2CC[C@@]1(C)C(O)C2 | geom_drugs | true | batch0 | -7.414962 | 0.439958 | 0.624939 | 1.273805 | 2.885166 | 0.596932 | 1 | 1 | 1 | 1 | 1.862654 | 0 | 0 | 2.801556 | 0.806548 | 0 | 0.286863 | 0 | 0 | 13 | 27 | 1 | 1 | 0 | 0.13936 | -7.414962 |
FECQXVPRUCCUIL-UHFFFAOYSA-N | FECQXVPRUCCUIL | Nc1nc2c(ccc3ccccc32)s1 | geom_drugs | true | batch0 | -7.130977 | 0.439647 | 1.108511 | 1.133702 | 3.014894 | 0.608918 | 1 | 0.96704 | 0.928571 | 1 | 1.753416 | 0 | 0 | 3.338952 | 0.547495 | 0 | 0.477928 | 0 | 0 | 4 | 16 | 1 | 1 | 0 | 0.168418 | -7.130977 |
FFYZMBQLAYDJIG-UHFFFAOYSA-N | FFYZMBQLAYDJIG | Nc1ccc2oc3ccccc3c2c1 | geom_drugs | true | batch0 | -7.538653 | 0.439759 | 0.999182 | 2.486493 | 3.109257 | 0.592631 | 1 | 1 | 0.928571 | 1 | 1.988058 | 0 | 0 | 5.664897 | 0 | 0 | 0.673282 | 0 | 0 | 5 | 18 | 1 | 2 | 0 | 0.15394 | -7.538653 |
FGEFZWAZRNQNCU-UHFFFAOYSA-N | FGEFZWAZRNQNCU | Cc1c(O)c(=O)c2ccccc2n1C | geom_drugs | true | batch0 | -6.973351 | 0.448109 | 0.901382 | 1.349021 | 3.121075 | 0.620674 | 1 | 1 | 1 | 0 | 2.300285 | 0 | 0 | 3.276913 | 0.520139 | 0 | 0.250163 | 0 | 0 | 6 | 20 | 3 | 2 | 0 | 0.250748 | -6.973351 |
FIEMUQAFRGRNQT-UHFFFAOYSA-N | FIEMUQAFRGRNQT | Cc1cc(=S)c2cccc(C)c2[nH]1 | geom_drugs | true | batch0 | -5.672902 | 0.432267 | 2.965031 | 2.234151 | 1.845202 | 0.625692 | 0.980717 | 0.893278 | 0.846154 | 1 | 1.953647 | 0 | 0 | 3.353646 | 0.543355 | 0 | 0.577572 | 0 | 0 | 4 | 14 | 1 | 1 | 0 | 0.202582 | -5.672902 |
FIMXSEMBHGTNKT-RZVDLVGDSA-N | FIMXSEMBHGTNKT | CN1[C@@H]2C[C@@H](O)C[C@H]1[C@@H]1O[C@@H]12 | geom_drugs | true | batch0 | -6.679367 | 0.471339 | 0.056328 | 1.710107 | 3.418013 | 0.526108 | 1 | 0.901416 | 1 | 1 | 1.99006 | 0 | 0.120425 | 2.767761 | 0.649091 | 0.126183 | 1 | 1 | 0.52326 | 8 | 20 | 3 | 3 | 0 | 0.112184 | -6.679367 |
FPJQYYCGLQSBMU-UHFFFAOYSA-O | FPJQYYCGLQSBMU | c1ccc2c(c1)c1c3n2CC[NH2+]C3CCC1 | geom_drugs | true | batch0 | -5.358222 | 0.346945 | 4.265608 | 4.860794 | 1.573234 | 0.738065 | 0.855069 | 0.793573 | 0.625 | 0 | 2.256503 | 0 | 0.004978 | 6.909165 | 0.423092 | 0.155178 | 1 | 0 | 0 | 2 | 14 | 1 | 1 | 0 | 0.219906 | -5.358222 |
FPQLXWGSGNEDCF-UHFFFAOYSA-N | FPQLXWGSGNEDCF | c1ccc2c(c1)[nH]c1c3ccccc3sc21 | geom_drugs | true | batch0 | -6.808871 | 0.419748 | 1.440772 | 1.292867 | 2.749533 | 0.685907 | 1 | 1 | 0.9375 | 0 | 2.184486 | 0 | 0 | 2.608816 | 0.602361 | 0 | 0.409949 | 1 | 0.325702 | 6 | 17 | 1 | 1 | 0 | 0.172628 | -6.808871 |
FQJZPYXGPYJJIH-UHFFFAOYSA-N | FQJZPYXGPYJJIH | Oc1ccc2ccccc2c1Br | geom_drugs | true | batch0 | -6.2393 | 0.441573 | 1.452195 | 2.908304 | 2.996816 | 0.555986 | 1 | 0.996256 | 1 | 0 | 2.302735 | 0 | 0 | 2.819562 | 0.358672 | 0 | 0.206699 | 0 | 0 | 4 | 17 | 1 | 1 | 0 | 0.174859 | -6.2393 |
FQKLIBNGRKRDCL-UHFFFAOYSA-N | FQKLIBNGRKRDCL | Cc1cc(=S)c2ccccc2[nH]1 | geom_drugs | true | batch0 | -5.586934 | 0.380691 | 3.450443 | 2.677905 | 1.607027 | 0.567513 | 0.781307 | 0.693868 | 0.75 | 1 | 1.744078 | 0 | 0 | 3.897263 | 0.515629 | 0 | 0.579703 | 0 | 0 | 1 | 11 | 1 | 1 | 0 | 0.142598 | -5.586934 |
FYLTVHCMIYGVPZ-UHFFFAOYSA-N | FYLTVHCMIYGVPZ | O=C1CC(=O)CC(c2ccco2)C1 | geom_drugs | true | batch0 | -5.737054 | 0.447778 | 0.81915 | 1.330287 | 2.883507 | 0.577577 | 1 | 0.971109 | 1 | 0 | 2.244944 | 0 | 0 | 4.757288 | 0.059948 | 0 | 0.109838 | 0 | 0 | 5 | 19 | 3 | 2 | 0 | 0.162941 | -5.737054 |
FZEYVTFCMJSGMP-UHFFFAOYSA-N | FZEYVTFCMJSGMP | O=c1c2ccccc2[nH]c2ccccc12 | geom_drugs | true | batch0 | -6.741838 | 0.446094 | 0.385316 | 1.389672 | 3.269523 | 0.629792 | 1 | 1 | 1 | 0 | 2.320408 | 0 | 0 | 2.233474 | 0.009543 | 0 | 0.672078 | 0 | 0 | 3 | 20 | 2 | 1 | 0 | 0.138689 | -6.741838 |
GEABITRRZOHARP-UHFFFAOYSA-O | GEABITRRZOHARP | [NH3+]c1ccc(Br)c2cccnc12 | geom_drugs | true | batch0 | -4.370947 | 0.33325 | 4.204517 | 3.304371 | 1.629056 | 0.562638 | 0.597436 | 0.597436 | 0.583333 | 1 | 1.901066 | 0 | 0 | 4.846326 | 0.603961 | 0 | 0.360558 | 0 | 0 | 2 | 9 | 0 | 1 | 0 | 0.163875 | -4.370947 |
GHQCIALFYKYZGS-UHFFFAOYSA-O | GHQCIALFYKYZGS | [NH3+]c1ccc2c(c1)oc1ccccc12 | geom_drugs | true | batch0 | -7.139514 | 0.449984 | 1.169076 | 1.112858 | 2.924139 | 0.601892 | 1 | 1 | 1 | 0 | 2.169909 | 0 | 0 | 4.897128 | 0 | 0 | 0.498025 | 0 | 0 | 1 | 17 | 2 | 2 | 0 | 0.164105 | -7.139514 |
GMSZNXUWXJEGNT-YIZRAAEISA-N | GMSZNXUWXJEGNT | C[C@H]1CC[C@H]2NCCN[C@H]2C1 | geom_drugs | true | batch0 | -7.243416 | 0.485534 | 1.464967 | 1.318409 | 2.728055 | 0.593004 | 1 | 1 | 1 | 2 | 1.801999 | 0 | 0.123893 | 4.031359 | 0.204226 | 0.147261 | 0.081485 | 1 | 0.963038 | 12 | 25 | 2 | 2 | 0 | 0.136958 | -7.243416 |
GPTXWRGISTZRIO-UHFFFAOYSA-N | GPTXWRGISTZRIO | Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 | geom_drugs | true | batch0 | -4.463851 | 0.36062 | 3.938262 | 3.07162 | 1.84221 | 0.637849 | 0.707545 | 0.64605 | 0.571429 | 1 | 1.686965 | 0 | 0 | 5.073243 | 0.337801 | 0 | 0.323456 | 0 | 0 | 2 | 12 | 1 | 1 | 0 | 0.115483 | -4.463851 |
GQCBKKJNNAUWNC-UHFFFAOYSA-N | GQCBKKJNNAUWNC | CC1CC(=S)Nc2ccccc2S1 | geom_drugs | true | batch0 | -6.253829 | 0.438554 | 1.788558 | 3.288449 | 2.455604 | 0.651498 | 1 | 0.84546 | 0.923077 | 0 | 2.151328 | 0 | 0 | 4.825308 | 0.076463 | 0 | 0.389722 | 0 | 0 | 4 | 15 | 1 | 1 | 0 | 0.203334 | -6.253829 |
GQUFSGXAEOXQJC-UHFFFAOYSA-N | GQUFSGXAEOXQJC | Cc1ccc2c(C)ccc(O)c2n1 | geom_drugs | true | batch0 | -5.584172 | 0.36619 | 3.753824 | 3.00069 | 1.907277 | 0.58747 | 0.707545 | 0.64605 | 0.615385 | 1 | 1.696479 | 0 | 0 | 5.04774 | 0.342564 | 0 | 0.429553 | 0 | 0 | 2 | 12 | 1 | 1 | 0 | 0.157069 | -5.584172 |
GRSQZGQYBQLHAW-UHFFFAOYSA-O | GRSQZGQYBQLHAW | CC1=CC(C)=[NH+]c2ccccc2N1 | geom_drugs | true | batch0 | -5.822596 | 0.424595 | 2.495143 | 3.369491 | 1.939113 | 0.615254 | 0.942508 | 0.793573 | 0.846154 | 1 | 1.978414 | 0 | 0 | 3.586972 | 0.531838 | 0 | 1 | 0 | 0 | 5 | 14 | 2 | 2 | 0 | 0.224458 | -5.822596 |
GRWFGVWFFZKLTI-IUCAKERBSA-N | GRWFGVWFFZKLTI | CC1=CC[C@H]2C[C@@H]1C2(C)C | geom_drugs | true | batch0 | -6.646025 | 0.439784 | 0.547321 | 2.080916 | 3.126973 | 0.551427 | 1 | 1 | 1 | 0 | 2.407075 | 0 | 0 | 1.09708 | 0.928392 | 0 | 1 | 0 | 0 | 11 | 26 | 0 | 0 | 0 | 0.162554 | -6.646025 |
GWTHLYJSIHTVPG-UHFFFAOYSA-N | GWTHLYJSIHTVPG | NC1=CC(=O)c2cccc3cccc1c23 | geom_drugs | true | batch0 | -4.512659 | 0.255769 | 5.780415 | 4.501206 | 0.428679 | 0.626925 | 0.273172 | 0.273172 | 0.2 | 1 | 1.846325 | 0 | 0.001494 | 7.515194 | 0.883292 | 0.157054 | 0.634359 | 0 | 0 | 1 | 5 | 0 | 1 | 0 | 0.110381 | -4.512659 |
HDVAWXXJVMJBAR-UHFFFAOYSA-N | HDVAWXXJVMJBAR | OCC1CCCN2CCCCC12 | geom_drugs | true | batch0 | -6.38075 | 0.475569 | 1.337857 | 2.757004 | 2.927849 | 0.639369 | 1 | 1 | 1 | 1 | 1.910584 | 0 | 0.094089 | 4.054572 | 0 | 0.112935 | 0.343472 | 1 | 0.982826 | 9 | 25 | 2 | 2 | 0 | 0.174351 | -6.38075 |
HJNYIVDDKKNWJH-UHFFFAOYSA-O | HJNYIVDDKKNWJH | N=C1CCC[NH+]1c1ccccc1O | geom_drugs | true | batch0 | -6.82874 | 0.481937 | 0.771569 | 2.204632 | 3.033106 | 0.608057 | 1 | 0.997052 | 1 | 0 | 2.191569 | 0 | 0.071611 | 4.047669 | 0.290343 | 0.171406 | 0.831136 | 0 | 0 | 4 | 19 | 3 | 1 | 0 | 0.169664 | -6.82874 |
HJXMORWPPSSVMF-UHFFFAOYSA-N | HJXMORWPPSSVMF | CC1=Nc2cccc3cccc(c23)N1 | geom_drugs | true | batch0 | -4.16996 | 0.320091 | 4.90512 | 3.962378 | 0.929057 | 0.601434 | 0.520401 | 0.520401 | 0.428571 | 1 | 1.804421 | 0 | 0 | 4.372429 | 0.577991 | 0 | 0.535814 | 0 | 0 | 1 | 9 | 0 | 1 | 0 | 0.157352 | -4.16996 |
HKNIUAPFBJQFIX-LDWIPMOCSA-N | HKNIUAPFBJQFIX | C[C@@H]1C[C@H](O)c2cc(Cl)ccc2N1 | geom_drugs | true | batch0 | -7.111911 | 0.436654 | 0.815813 | 1.307588 | 3.191622 | 0.627556 | 1 | 1 | 1 | 1 | 1.955058 | 0 | 0 | 3.156098 | 0.576896 | 0 | 0.310271 | 1 | 0.362349 | 8 | 18 | 2 | 2 | 0 | 0.236437 | -7.111911 |
HMDZEAHDWNDDRP-UHFFFAOYSA-N | HMDZEAHDWNDDRP | Cc1c(C)n2c3c(cccc13)CC2 | geom_drugs | true | batch0 | -6.429892 | 0.449972 | 0.98529 | 2.477146 | 3.043959 | 0.602495 | 1 | 1 | 1 | 0 | 2.303524 | 0 | 0 | 2.745426 | 0.556318 | 0 | 0.278754 | 0 | 0 | 7 | 23 | 1 | 1 | 0 | 0.33298 | -6.429892 |
HPMRFMKYPGXPEP-UHFFFAOYSA-O | HPMRFMKYPGXPEP | c1ccc2c(c1)OCC(C1=NCC[NH2+]1)O2 | geom_drugs | true | batch0 | -6.802922 | 0.473114 | 1.534969 | 3.171324 | 2.512345 | 0.665462 | 1 | 0.84546 | 0.866667 | 1 | 2.058614 | 0 | 0.113958 | 4.570555 | 0.317451 | 0.18226 | 0.71856 | 0 | 0 | 4 | 16 | 4 | 2 | 0 | 0.191824 | -6.802922 |
HQHADPUCJMHALM-UHFFFAOYSA-N | HQHADPUCJMHALM | Nc1cc2ccncc2c2ccccc12 | geom_drugs | true | batch0 | -5.758384 | 0.435555 | 3.445332 | 2.614445 | 1.963934 | 0.641319 | 0.855069 | 0.76763 | 0.666667 | 1 | 1.839193 | 0 | 0.087187 | 1.532659 | 0.946517 | 0.174698 | 1 | 0 | 0 | 3 | 12 | 1 | 1 | 0 | 0.189613 | -5.758384 |
HQMPUWYVYYFFSK-UHFFFAOYSA-N | HQMPUWYVYYFFSK | CN1CCc2c1nc1ccccc1c2N | geom_drugs | true | batch0 | -6.363381 | 0.443923 | 3.509583 | 4.224857 | 1.609777 | 0.669735 | 0.942508 | 0.76763 | 0.733333 | 1 | 1.832175 | 0 | 0.086183 | 4.579395 | 0.310525 | 0.138679 | 1 | 0 | 0 | 1 | 13 | 2 | 1 | 0 | 0.168027 | -6.363381 |
HSIYJKUTMUOWPE-UHFFFAOYSA-N | HSIYJKUTMUOWPE | Nc1ccc2c(c1)sc1ccccc12 | geom_drugs | true | batch0 | -7.05568 | 0.447278 | 0.36012 | 1.415042 | 3.261528 | 0.624832 | 1 | 1 | 1 | 0 | 2.242919 | 0 | 0 | 4.653199 | 0.433794 | 0 | 0.695321 | 0 | 0 | 3 | 18 | 1 | 1 | 0 | 0.142706 | -7.05568 |
HVAIRLQMYATCKN-UHFFFAOYSA-N | HVAIRLQMYATCKN | NC(=S)N1CCCc2ccccc21 | geom_drugs | true | batch0 | -5.298785 | 0.338216 | 4.104134 | 3.191038 | 1.152213 | 0.629161 | 0.60784 | 0.546344 | 0.538462 | 1 | 2.069184 | 0 | 0 | 4.93711 | 0.664864 | 0 | 0.646526 | 0 | 0 | 2 | 10 | 1 | 2 | 0 | 0.123571 | -5.298785 |
IDKGGDCCFSDICC-UHFFFAOYSA-N | IDKGGDCCFSDICC | Cc1cc(=S)[nH]c2c(C)cccc12 | geom_drugs | true | batch0 | -5.934309 | 0.432672 | 2.93714 | 2.114317 | 1.790368 | 0.623828 | 0.980717 | 0.893278 | 0.846154 | 1 | 2.098002 | 0 | 0 | 3.317221 | 0.640061 | 0 | 0.571829 | 0 | 0 | 2 | 13 | 1 | 1 | 0 | 0.271074 | -5.934309 |
IHANDTHWZGLKJW-UHFFFAOYSA-N | IHANDTHWZGLKJW | COc1cccc2c(O)cc(=O)n(C)c12 | geom_drugs | true | batch0 | -3.158138 | 0.294189 | 5.504941 | 4.456073 | 0.553299 | 0.65253 | 0.464338 | 0.346934 | 0.4 | 1 | 2.078171 | 0 | 0 | 5.481879 | 0.406541 | 0 | 0.555057 | 0 | 0 | 1 | 5 | 2 | 2 | 0 | 0.174701 | -3.158138 |
IHFYJLOOWUDKMZ-UHFFFAOYSA-N | IHFYJLOOWUDKMZ | O=C1CCNc2c(Cl)cc(Cl)cc21 | geom_drugs | true | batch0 | -5.431384 | 0.449986 | 2.477102 | 3.836732 | 2.506491 | 0.601749 | 1 | 0.881132 | 0.923077 | 0 | 2.248884 | 0 | 0 | 1.770016 | 0.257382 | 0 | 0.587729 | 0 | 0 | 1 | 15 | 2 | 1 | 0 | 0.129203 | -5.431384 |
IHRVQEMNSFVBBD-UHFFFAOYSA-N | IHRVQEMNSFVBBD | CC1CSc2ccccc2NC1=S | geom_drugs | true | batch0 | -6.365682 | 0.437902 | 0.295915 | 1.547776 | 3.354904 | 0.652989 | 1 | 0.997052 | 1 | 0 | 2.427384 | 0 | 0 | 2.094651 | 0.831831 | 0 | 1 | 0 | 0 | 8 | 20 | 1 | 1 | 0 | 0.213941 | -6.365682 |
IYYZUPMFVPLQIF-UHFFFAOYSA-N | IYYZUPMFVPLQIF | c1ccc2c(c1)sc1ccccc12 | geom_drugs | true | batch0 | -7.118399 | 0.448509 | 0.663577 | 1.248052 | 3.109185 | 0.581649 | 1 | 1 | 1 | 0 | 2.244046 | 0 | 0 | 4.156861 | 0 | 0 | 0.412694 | 0 | 0 | 3 | 19 | 0 | 0 | 0 | 0.168085 | -7.118399 |
IZAIOGMVPVWOKY-UHFFFAOYSA-N | IZAIOGMVPVWOKY | c1ccc2c(c1)NCC1CCCN21 | geom_drugs | true | batch0 | -7.116992 | 0.449495 | 1.415246 | 1.010478 | 2.685587 | 0.610667 | 1 | 1 | 1 | 0 | 2.147148 | 0 | 0 | 2.949733 | 0.478603 | 0 | 0.148455 | 0 | 0 | 5 | 22 | 2 | 2 | 0 | 0.165275 | -7.116992 |
JAALLZGVBSLANN-UHFFFAOYSA-N | JAALLZGVBSLANN | c1ccc2c(c1)Nc1ccncc1S2 | geom_drugs | true | batch0 | -6.614486 | 0.449524 | 0.624102 | 2.161976 | 3.326162 | 0.610351 | 1 | 0.992984 | 1 | 0 | 2.164347 | 0 | 0 | 3.736057 | 0.279615 | 0 | 1 | 0 | 0 | 4 | 18 | 2 | 1 | 0 | 0.10287 | -6.614486 |
JDZUYRYEDVEBQS-UHFFFAOYSA-N | JDZUYRYEDVEBQS | Cc1ccc2sc(C)[n+](CCO)c2c1 | geom_drugs | true | batch0 | -5.774395 | 0.38102 | 3.525278 | 4.672536 | 2.401525 | 0.689606 | 0.89481 | 0.745755 | 0.714286 | 1 | 1.680446 | 0 | 0 | 5.45835 | 0.309161 | 0 | 1 | 0 | 0 | 3 | 13 | 1 | 0 | 0 | 0.141978 | -5.774395 |
JEUAWMJVEYFVNJ-UHFFFAOYSA-N | JEUAWMJVEYFVNJ | Nc1ccc2c3c(cccc13)CC2 | geom_drugs | true | batch0 | -4.168115 | 0.202951 | 5.595737 | 4.847188 | 0.752222 | 0.578867 | 0.099705 | 0.073762 | 0.076923 | 2 | 1.933804 | 0 | 0 | 3.494593 | 0.904248 | 0 | 1 | 1 | 0.99782 | 4 | 1 | 0 | 1 | 0 | 0.1303 | -4.168115 |
JJDNZPROOPECEV-UHFFFAOYSA-N | JJDNZPROOPECEV | Fc1ccc2[nH]c3c(Cl)ncnc3c2c1 | geom_drugs | true | batch0 | -6.129819 | 0.449945 | 1.968581 | 1.468613 | 2.550987 | 0.603527 | 1 | 0.866119 | 0.933333 | 0 | 2.182837 | 0 | 0 | 3.54106 | 0.34701 | 0 | 0.258483 | 0 | 0 | 2 | 14 | 3 | 1 | 0 | 0.14219 | -6.129819 |
JKYWLAHAGCBMLE-UHFFFAOYSA-N | JKYWLAHAGCBMLE | CC12CCCCC1N(O)CN2O | geom_drugs | true | batch0 | -7.866576 | 0.429934 | 0.766286 | 2.331415 | 3.199263 | 0.603842 | 1 | 0.953303 | 1 | 2 | 1.865618 | 0 | 0 | 3.370277 | 0.599843 | 0 | 0.477048 | 0 | 0 | 7 | 22 | 4 | 2 | 0 | 0.163042 | -7.866576 |
JLYXXMFPNIAWKQ-GNIYUCBRSA-N | JLYXXMFPNIAWKQ | Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl | geom_drugs | true | batch0 | -5.236134 | 0.41089 | 0.772074 | 2.178487 | 3.094751 | 0.698953 | 1 | 1 | 1 | 0 | 2.348671 | 0 | 0 | 3.020418 | 0.555344 | 0 | 0.959356 | 0 | 0 | 6 | 17 | 0 | 0 | 0 | 0.346916 | -5.236134 |
JLYXXMFPNIAWKQ-UHFFFAOYSA-N | JLYXXMFPNIAWKQ | ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl | geom_drugs | true | batch0 | -2.690293 | 0.27355 | 5.517503 | 4.463732 | 1.145519 | 0.698122 | 0.448291 | 0.448291 | 0.416667 | 0 | 2.393607 | 0 | 0 | 3.756402 | 0.653369 | 0 | 0.877415 | 0 | 0 | 2 | 7 | 0 | 0 | 0 | 0.158541 | -2.690293 |
JQSHBVHOMNKWFT-DTORHVGOSA-N | Varenicline | c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1 | labeled | true | batch0 | -7.498896 | 0.479982 | 1.710135 | 1.238202 | 2.5576 | 0.692903 | 1 | 1 | 0.9375 | 0 | 2.129392 | 0 | 0.144194 | 3.72096 | 0.888828 | 0.154318 | 1 | 1 | 0.934131 | 6 | 19 | 3 | 1 | 0 | 0.175177 | -7.498896 |
JWPGJSVJDAJRLW-UHFFFAOYSA-O | JWPGJSVJDAJRLW | N=C(N)[NH+]1CCc2ccccc2C1 | geom_drugs | true | batch0 | -7.051325 | 0.445414 | 0.798681 | 2.34725 | 3.022113 | 0.617806 | 1 | 0.997052 | 1 | 1 | 2.0926 | 0 | 0.015151 | 4.363122 | 0.298202 | 0.042498 | 0.755589 | 0 | 0 | 5 | 20 | 3 | 0 | 0 | 0.140786 | -7.051325 |
JWUXJYZVKZKLTJ-UHFFFAOYSA-N | JWUXJYZVKZKLTJ | CC1(C)CC(=O)CC(C)(C)N1 | geom_drugs | true | batch0 | -6.618676 | 0.457467 | 1.246078 | 1.279028 | 2.79755 | 0.596588 | 1 | 1 | 1 | 1 | 2.091568 | 0 | 0.03893 | 1.167334 | 0.954945 | 0.109367 | 1 | 1 | 0.308714 | 12 | 25 | 2 | 1 | 0 | 0.139509 | -6.618676 |
JXLYPMVAAWZRRJ-UHFFFAOYSA-N | JXLYPMVAAWZRRJ | Oc1ccc2c(ccc3[nH]cnc32)c1 | geom_drugs | true | batch0 | -6.893496 | 0.437504 | 1.200666 | 0.922906 | 2.600974 | 0.576229 | 1 | 0.96704 | 1 | 1 | 1.937733 | 0 | 0 | 4.653203 | 0 | 0 | 0.458469 | 0 | 0 | 2 | 17 | 3 | 2 | 0 | 0.098969 | -6.893496 |
KAGRCSIJBVBXLY-UHFFFAOYSA-N | KAGRCSIJBVBXLY | NCc1c(O)ccc2ccccc12 | geom_drugs | true | batch0 | -7.166673 | 0.503595 | 1.340942 | 2.864179 | 2.847953 | 0.585061 | 1 | 1 | 1 | 0 | 2.155313 | 0 | 0.121298 | 4.214856 | 0.552214 | 0.15692 | 1 | 0 | 0 | 5 | 19 | 2 | 1 | 0 | 0.186055 | -7.166673 |
KFMITKWTVILOJC-UHFFFAOYSA-N | KFMITKWTVILOJC | CN1CCC2(O)OCCCC2C1 | geom_drugs | true | batch0 | -6.687042 | 0.504885 | 1.504408 | 1.81773 | 2.975261 | 0.611957 | 1 | 1 | 1 | 0 | 2.371199 | 0 | 0.123376 | 3.753986 | 0.402919 | 0.133214 | 0.390741 | 0 | 0 | 7 | 23 | 3 | 3 | 0 | 0.122416 | -6.687042 |
KGNSVSOLXJLRIJ-UHFFFAOYSA-N | KGNSVSOLXJLRIJ | Cc1ccc2[nH]c(C)cc(=S)c2c1 | geom_drugs | true | batch0 | -5.912029 | 0.413009 | 3.236224 | 2.477075 | 1.818352 | 0.629104 | 0.906956 | 0.819517 | 0.769231 | 1 | 1.787766 | 0 | 0 | 3.986441 | 0.523175 | 0 | 0.581186 | 0 | 0 | 2 | 14 | 1 | 1 | 0 | 0.151496 | -5.912029 |
KXALWURUWCCXLJ-UHFFFAOYSA-N | KXALWURUWCCXLJ | c1ccc2c(c1)Cn1c-2nc2ccccc21 | geom_drugs | true | batch0 | -6.435055 | 0.452988 | 2.983163 | 2.316236 | 2.251666 | 0.666695 | 1 | 0.893278 | 0.75 | 1 | 1.716074 | 0 | 0.070695 | 4.339232 | 0.27086 | 0.195582 | 0.479418 | 0 | 0 | 2 | 16 | 2 | 0 | 0 | 0.121065 | -6.435055 |
LAFOOTGCTPZPJS-APPZFPTMSA-N | LAFOOTGCTPZPJS | c1cnc2c(c1)[C@@H]1CC[C@H](C2)N1 | geom_drugs | true | batch0 | -6.964102 | 0.457775 | 1.588099 | 2.991897 | 2.442374 | 0.552057 | 1 | 1 | 1 | 0 | 2.181589 | 0 | 0.03941 | 4.863489 | 0 | 0.157427 | 0.434203 | 0 | 0 | 5 | 21 | 2 | 0 | 0 | 0.129188 | -6.964102 |
LCGTWRLJTMHIQZ-UHFFFAOYSA-N | LCGTWRLJTMHIQZ | C1=Cc2ccccc2Nc2ccccc21 | geom_drugs | true | batch0 | -6.36807 | 0.436148 | 2.338894 | 3.833297 | 2.360721 | 0.656832 | 1 | 0.992984 | 0.8 | 0 | 2.403011 | 0 | 0 | 4.337495 | 0.238952 | 0 | 1 | 0 | 0 | 5 | 18 | 1 | 1 | 0 | 0.210934 | -6.36807 |
LIKQTOQMZQQNTH-UHFFFAOYSA-N | LIKQTOQMZQQNTH | Cc1cccc2c(Cl)cc(=O)[nH]c12 | geom_drugs | true | batch0 | -6.372908 | 0.407147 | 2.788589 | 3.957385 | 2.252419 | 0.58443 | 0.872888 | 0.72954 | 0.846154 | 1 | 2.061406 | 0 | 0 | 2.098028 | 0.308742 | 0 | 0.705775 | 0 | 0 | 2 | 9 | 2 | 1 | 0 | 0.180138 | -6.372908 |
LIZKZVQBLDHKCY-UHFFFAOYSA-N | LIZKZVQBLDHKCY | C1CCC2(CC1)CCNCC2 | geom_drugs | true | batch0 | -7.218224 | 0.516887 | 0.647469 | 1.426935 | 3.151619 | 0.607283 | 1 | 1 | 1 | 0 | 2.464301 | 0 | 0.149161 | 3.181269 | 0.691819 | 0.149174 | 0.067366 | 0 | 0 | 8 | 28 | 1 | 1 | 0 | 0.120061 | -7.218224 |
LLDLDXIKXMDDTH-UHFFFAOYSA-N | LLDLDXIKXMDDTH | S=c1[nH]c2ccccc2n2cccc12 | geom_drugs | true | batch0 | -5.934079 | 0.381736 | 3.520797 | 2.743912 | 1.857703 | 0.610867 | 0.769041 | 0.620106 | 0.642857 | 1 | 1.737589 | 0 | 0 | 4.335619 | 0.290213 | 0 | 0.302821 | 0 | 0 | 2 | 11 | 2 | 2 | 0 | 0.129644 | -5.934079 |
LOMMDWBTANPFEJ-UHFFFAOYSA-N | LOMMDWBTANPFEJ | Nc1cccc2nc3ccccc3cc12 | geom_drugs | true | batch0 | -6.788725 | 0.487355 | 2.493018 | 1.711959 | 2.14993 | 0.63871 | 0.954774 | 0.867335 | 0.733333 | 1 | 1.951009 | 0 | 0.144915 | 2.662742 | 0.62746 | 0.155759 | 0.386497 | 0 | 0 | 3 | 15 | 1 | 1 | 0 | 0.071767 | -6.788725 |
LVDLOGDWSPRQQJ-UHFFFAOYSA-N | LVDLOGDWSPRQQJ | CC1NCCC2(O)CCCCC12 | geom_drugs | true | batch0 | -6.86832 | 0.469828 | 2.00866 | 3.471501 | 2.570133 | 0.639312 | 1 | 1 | 1 | 0 | 2.197559 | 0 | 0.059066 | 5.02645 | 0.348257 | 0.135998 | 1 | 0 | 0 | 5 | 25 | 2 | 1 | 0 | 0.14906 | -6.86832 |
LXMSTGIQNNQRRN-UHFFFAOYSA-O | LXMSTGIQNNQRRN | CC1=CC(C)=[NH+]c2ccc(C)cc2N1 | geom_drugs | true | batch0 | -5.88759 | 0.417546 | 2.335633 | 1.618347 | 2.394707 | 0.673204 | 1 | 0.893278 | 0.857143 | 1 | 2.0981 | 0 | 0 | 3.646696 | 0.327267 | 0 | 0.349256 | 0 | 0 | 2 | 16 | 2 | 2 | 0 | 0.113104 | -5.88759 |
MBUYANXUYMISOS-UHFFFAOYSA-O | MBUYANXUYMISOS | CC1C(=O)CC[NH+](C(C)C)C1C | geom_drugs | true | batch0 | -6.241618 | 0.473772 | 2.440883 | 3.356093 | 1.888172 | 0.668358 | 1 | 0.927359 | 0.833333 | 0 | 2.301325 | 0 | 0.096663 | 3.533643 | 0.567535 | 0.09939 | 1 | 0 | 0 | 6 | 21 | 2 | 1 | 0 | 0.200037 | -6.241618 |
MFRSLKXLFAZRBP-UHFFFAOYSA-N | MFRSLKXLFAZRBP | CC1=NC(C)Cc2ccccc21 | geom_drugs | true | batch0 | -6.600502 | 0.448825 | 1.379468 | 2.880342 | 2.815268 | 0.583713 | 1 | 1 | 1 | 0 | 2.400484 | 0 | 0 | 1.346434 | 0.719885 | 0 | 1 | 0 | 0 | 5 | 22 | 1 | 1 | 0 | 0.186281 | -6.600502 |
MNTIJYGEITVWHU-SNVBAGLBSA-N | MNTIJYGEITVWHU | O=S1(=O)N[C@H]2CCCN2c2ccccc21 | geom_drugs | true | batch0 | -4.977908 | 0.365339 | 4.542449 | 5.026512 | 1.397163 | 0.671341 | 0.786907 | 0.550413 | 0.533333 | 1 | 1.908627 | 0 | 0 | 5.744559 | 0.31832 | 0 | 0.770535 | 0 | 0 | 1 | 12 | 2 | 1 | 0 | 0.308586 | -4.977908 |
MNWHCHUSCPJCHV-UHFFFAOYSA-N | MNWHCHUSCPJCHV | Cc1cc2[nH]c3ccccc3c2cn1 | geom_drugs | true | batch0 | -6.96657 | 0.493623 | 0.823249 | 2.348834 | 3.285464 | 0.603355 | 1 | 1 | 1 | 0 | 2.354115 | 0 | 0.09705 | 1.715017 | 0.946663 | 0.168431 | 0.360925 | 0 | 0 | 4 | 20 | 2 | 1 | 0 | 0.118739 | -6.96657 |
MRBFGEHILMYPTF-UHFFFAOYSA-O | MRBFGEHILMYPTF | c1cnc(N2CC[NH2+]CC2)nc1 | geom_drugs | true | batch0 | -6.5587 | 0.512792 | 0.186032 | 1.783512 | 3.331927 | 0.567455 | 1 | 0.875472 | 1 | 0 | 2.222529 | 0 | 0.149877 | 3.310606 | 0.631757 | 0.150336 | 0.124382 | 0 | 0 | 5 | 19 | 4 | 2 | 0 | 0.14383 | -6.5587 |
MTXSIJUGVMTTMU-UHFFFAOYSA-O | MTXSIJUGVMTTMU | c1cncc(C2CCCC[NH2+]2)c1 | geom_drugs | true | batch0 | -6.339386 | 0.45881 | 2.093975 | 2.08782 | 2.755182 | 0.598767 | 1 | 0.897347 | 0.916667 | 2 | 1.875809 | 0 | 0.064037 | 4.012679 | 0.183979 | 0.151067 | 0.315807 | 0 | 0 | 7 | 18 | 2 | 1 | 0 | 0.123889 | -6.339386 |
MYKQUUUIXIFUMT-UHFFFAOYSA-N | MYKQUUUIXIFUMT | CN1COc2ccc3ccccc3c2C1 | geom_drugs | true | batch0 | -6.222052 | 0.449274 | 1.581601 | 1.471139 | 2.865556 | 0.672229 | 1 | 1 | 0.933333 | 0 | 2.136039 | 0 | 0.047039 | 4.547275 | 0.227575 | 0.148105 | 0.29079 | 0 | 0 | 5 | 20 | 2 | 2 | 0 | 0.13873 | -6.222052 |
NCEFXZOXIZTTOJ-UHFFFAOYSA-N | NCEFXZOXIZTTOJ | CC[n+]1c(C)sc2cc(C)ccc21 | geom_drugs | true | batch0 | -6.029481 | 0.434384 | 2.66312 | 3.647317 | 1.960958 | 0.657663 | 0.994515 | 0.84546 | 0.846154 | 0 | 2.17993 | 0 | 0 | 5.242699 | 0.234687 | 0 | 0.750672 | 0 | 0 | 5 | 15 | 1 | 0 | 0 | 0.178202 | -6.029481 |
NCIDEKDUBRWLJO-UHFFFAOYSA-N | NCIDEKDUBRWLJO | S=c1[nH]c2ccccc2c2ccccc12 | geom_drugs | true | batch0 | -5.581802 | 0.367326 | 4.062207 | 4.712656 | 1.658818 | 0.665147 | 0.781307 | 0.693868 | 0.6 | 1 | 1.93826 | 0 | 0 | 4.467494 | 0.423884 | 0 | 1 | 0 | 0 | 0 | 11 | 1 | 1 | 0 | 0.135898 | -5.581802 |
NOOLISFMXDJSKH-KXUCPTDWSA-N | NOOLISFMXDJSKH | CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O | geom_drugs | true | batch0 | -6.183577 | 0.444926 | 0.308851 | 1.986477 | 3.164052 | 0.634007 | 1 | 1 | 1 | 0 | 2.375481 | 0 | 0 | 2.743343 | 0.231895 | 0 | 1 | 1 | 0.437995 | 9 | 29 | 1 | 1 | 0 | 0.124 | -6.183577 |
NOQABCGGRDYROW-UHFFFAOYSA-N | NOQABCGGRDYROW | Brc1cc2[nH]cnc2c2ccccc12 | geom_drugs | true | batch0 | -4.594841 | 0.359028 | 4.293971 | 4.792694 | 1.36199 | 0.617606 | 0.681602 | 0.620106 | 0.571429 | 1 | 1.780189 | 0 | 0 | 5.280573 | 0.41598 | 0 | 1 | 0 | 0 | 0 | 11 | 1 | 1 | 0 | 0.137114 | -4.594841 |
NUPUDYKEEJNZRG-LBPRGKRZSA-O | NUPUDYKEEJNZRG | C#Cc1cncc([C@@H]2CCC[NH+]2C)c1 | geom_drugs | true | batch0 | -5.906171 | 0.475641 | 1.339489 | 1.352986 | 2.591938 | 0.68367 | 1 | 1 | 1 | 0 | 2.294242 | 0 | 0.121013 | 3.540161 | 0.338781 | 0.124565 | 0.549048 | 0 | 0 | 5 | 22 | 2 | 1 | 0 | 0.137609 | -5.906171 |
NWQBYMPNIJXFNQ-UHFFFAOYSA-N | NWQBYMPNIJXFNQ | Cc1cc(=O)oc2c(O)c(O)ccc12 | geom_drugs | true | batch0 | -6.079797 | 0.438617 | 2.736179 | 3.653859 | 1.885539 | 0.578982 | 1 | 0.867335 | 0.928571 | 2 | 1.695521 | 0 | 0.023491 | 3.320015 | 0 | 0.047152 | 0.237503 | 0 | 0 | 6 | 13 | 3 | 2 | 0.133375 | 0.205378 | -6.079797 |
OCGZNXKNMPUVEG-UHFFFAOYSA-N | OCGZNXKNMPUVEG | Cc1cc(=O)n(-c2ccccc2Cl)[nH]1 | geom_drugs | true | batch0 | -6.741785 | 0.446124 | 0.446884 | 1.503599 | 3.12064 | 0.629677 | 1 | 1 | 1 | 0 | 2.404354 | 0 | 0 | 3.204589 | 0.594914 | 0 | 0.518919 | 1 | 0.542325 | 4 | 17 | 3 | 1 | 0 | 0.121829 | -6.741785 |
OCZKBYRAKWKTEU-UHFFFAOYSA-N | OCZKBYRAKWKTEU | Cc1ccccc1-n1cc[nH]c1=S | geom_drugs | true | batch0 | -6.445187 | 0.449329 | 1.258311 | 1.679582 | 2.921449 | 0.612301 | 1 | 0.971109 | 1 | 0 | 2.281054 | 0 | 0 | 2.165234 | 0 | 0 | 0.903694 | 0 | 0 | 7 | 18 | 2 | 0 | 0 | 0.164097 | -6.445187 |
OJMGBOSUTDWVFZ-UHFFFAOYSA-O | OJMGBOSUTDWVFZ | Clc1cccc2c3c([nH]c12)CC[NH2+]C3 | geom_drugs | true | batch0 | -6.878809 | 0.440772 | 2.491651 | 1.799621 | 2.27401 | 0.652416 | 0.990446 | 0.903007 | 0.857143 | 1 | 1.95421 | 0 | 0.033346 | 5.682449 | 0.551599 | 0.155643 | 0.167171 | 1 | 0.318547 | 7 | 14 | 1 | 2 | 0 | 0.132256 | -6.878809 |
OJOPTXKXKPMMGC-UHFFFAOYSA-N | OJOPTXKXKPMMGC | Cc1cc(=S)[nH]c2ccccc12 | geom_drugs | true | batch0 | -5.871812 | 0.405043 | 3.198582 | 4.102717 | 2.043461 | 0.565534 | 0.881012 | 0.793573 | 0.833333 | 1 | 2.068394 | 0 | 0 | 4.920427 | 0 | 0 | 0.423082 | 0 | 0 | 2 | 12 | 1 | 1 | 0 | 0.144428 | -5.871812 |
OOYLCPWMVWUZDX-UHFFFAOYSA-N | OOYLCPWMVWUZDX | Oc1c(Cl)cc(Cl)c2c1NCCC2 | geom_drugs | true | batch0 | -5.349154 | 0.34934 | 4.248006 | 3.430673 | 1.673572 | 0.621677 | 0.68567 | 0.598231 | 0.538462 | 2 | 1.723733 | 0 | 0 | 4.559541 | 0.603374 | 0 | 0.317979 | 1 | 0.269259 | 5 | 12 | 1 | 2 | 0 | 0.181475 | -5.349154 |
OPRUTASSYAGEDI-UHFFFAOYSA-N | OPRUTASSYAGEDI | N#Cc1c2ccc(O)cc2n2ccccc12 | geom_drugs | true | batch0 | -4.860045 | 0.357641 | 4.229208 | 4.907776 | 1.603157 | 0.658781 | 0.689692 | 0.546344 | 0.5 | 0 | 2.42069 | 0 | 0 | 2.303575 | 0 | 0 | 1 | 0 | 0 | 1 | 10 | 2 | 1 | 0 | 0.125385 | -4.860045 |
OSUVWJGCKQEMHK-UHFFFAOYSA-O | OSUVWJGCKQEMHK | c1ccc2nc(C3=NCC[NH2+]3)ccc2c1 | geom_drugs | true | batch0 | -6.879892 | 0.451669 | 1.205808 | 2.836285 | 2.81538 | 0.660617 | 1 | 0.992984 | 0.933333 | 1 | 1.884153 | 0 | 0.060778 | 4.492849 | 0.28257 | 0.18461 | 0.669075 | 0 | 0 | 6 | 18 | 3 | 0 | 0 | 0.200505 | -6.879892 |
PBRBGUUOYSTUHP-UHFFFAOYSA-N | PBRBGUUOYSTUHP | Cn1c(=S)ccc2ccccc21 | geom_drugs | true | batch0 | -6.771304 | 0.444841 | 1.160544 | 2.59634 | 3.061241 | 0.565706 | 1 | 0.945165 | 1 | 0 | 2.360551 | 0 | 0 | 1.141276 | 0.779236 | 0 | 1 | 0 | 0 | 5 | 18 | 1 | 1 | 0 | 0.13053 | -6.771304 |
PFJTZFXCKUWHFQ-UHFFFAOYSA-O | PFJTZFXCKUWHFQ | Cc1nn(CC[NH3+])c(C)c1Cl | geom_drugs | true | batch0 | -6.412411 | 0.461171 | 0.975554 | 2.63545 | 2.770802 | 0.573821 | 1 | 0.863326 | 1 | 1 | 1.937422 | 0 | 0.053763 | 5.272579 | 0.381659 | 0.157353 | 0.704515 | 0 | 0 | 5 | 18 | 3 | 1 | 0 | 0.137307 | -6.412411 |
PSFDQSOCUJVVGF-UHFFFAOYSA-N | PSFDQSOCUJVVGF | Cc1nccc2c1[nH]c1ccccc12 | geom_drugs | true | batch0 | -6.878157 | 0.449766 | 2.650396 | 3.909729 | 2.3207 | 0.604215 | 1 | 0.941097 | 0.928571 | 1 | 1.973911 | 0 | 0.021877 | 6.041843 | 0.441229 | 0.164755 | 0.435099 | 0 | 0 | 3 | 16 | 2 | 1 | 0 | 0.124258 | -6.878157 |
PWAQAONRANKJSV-UHFFFAOYSA-N | PWAQAONRANKJSV | Cc1nc2c(Cl)cc(Cl)cc2[nH]1 | geom_drugs | true | batch0 | -6.256881 | 0.43205 | 0.671822 | 2.273541 | 2.966383 | 0.557276 | 1 | 0.89493 | 1 | 1 | 1.766678 | 0 | 0 | 2.025723 | 0.841929 | 0 | 1 | 0 | 0 | 3 | 15 | 2 | 1 | 0 | 0.084701 | -6.256881 |
QCDFBFJGMNKBDO-UHFFFAOYSA-N | QCDFBFJGMNKBDO | Oc1c(I)cc(Cl)c2cccnc12 | geom_drugs | true | batch0 | -3.473232 | 0.33159 | 4.329413 | 3.420121 | 1.56159 | 0.629706 | 0.581897 | 0.520401 | 0.538462 | 1 | 1.691374 | 0 | 0 | 5.062582 | 0.338782 | 0 | 0.407973 | 0 | 0 | 0 | 9 | 1 | 1 | 0 | 0.127168 | -3.473232 |
QJOREMQVRSZILB-UHFFFAOYSA-N | QJOREMQVRSZILB | Cc1ccc2[nH]c(=S)cc(C)c2c1 | geom_drugs | true | batch0 | -6.282391 | 0.407308 | 3.131051 | 2.397949 | 1.850422 | 0.625835 | 0.881012 | 0.819517 | 0.769231 | 1 | 1.805625 | 0 | 0 | 4.035816 | 0.522164 | 0 | 0.549747 | 0 | 0 | 2 | 14 | 1 | 1 | 0 | 0.136564 | -6.282391 |
QPDNKWXGVLKHIV-UHFFFAOYSA-N | QPDNKWXGVLKHIV | Cc1cccc2cc(=O)[nH]c(C)c12 | geom_drugs | true | batch0 | -4.841508 | 0.330421 | 4.859595 | 3.898521 | 0.916256 | 0.588473 | 0.564044 | 0.420696 | 0.538462 | 1 | 1.736573 | 0 | 0 | 2.326287 | 0.573094 | 0 | 1 | 0 | 0 | 0 | 6 | 2 | 1 | 0 | 0.19579 | -4.841508 |
QZTOWNGXBZSHHV-UHFFFAOYSA-N | QZTOWNGXBZSHHV | Cc1ccc2c(N)c(C)ccc2c1 | geom_drugs | true | batch0 | -6.711744 | 0.438532 | 1.758864 | 3.223742 | 2.722542 | 0.618208 | 1 | 1 | 0.923077 | 1 | 1.821169 | 0 | 0 | 4.296188 | 0.44729 | 0 | 1 | 0 | 0 | 4 | 20 | 1 | 1 | 0 | 0.133137 | -6.711744 |
RAKVELNBJSGEJZ-UHFFFAOYSA-N | RAKVELNBJSGEJZ | O=S1(=O)NC2c3ccccc3CC2O1 | geom_drugs | true | batch0 | -7.004643 | 0.456266 | 0.201328 | 1.888084 | 3.299948 | 0.60172 | 1 | 0.871403 | 1 | 0 | 2.158517 | 0 | 0.013954 | 3.550364 | 0 | 0.028777 | 0.598835 | 0 | 0 | 5 | 17 | 4 | 0 | 0 | 0.239449 | -7.004643 |
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