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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
RBZSTMCKGZFSOH-UHFFFAOYSA-N | RBZSTMCKGZFSOH | Cc1c(O)c2ccccc2oc1=O | geom_drugs | true | batch0 | -5.062878 | 0.44832 | 1.731631 | 3.135767 | 2.695709 | 0.549935 | 1 | 0.893278 | 1 | 0 | 2.373682 | 0 | 0.020346 | 1.345994 | 0.647207 | 0.048048 | 0.642733 | 0 | 0 | 2 | 16 | 3 | 2 | 0 | 0.127925 | -5.062878 |
RIKPLJUPVXHVAO-UHFFFAOYSA-N | RIKPLJUPVXHVAO | CC1CC(C(F)(F)F)n2ncnc2N1 | geom_drugs | true | batch0 | -4.649253 | 0.325829 | 4.341515 | 3.413439 | 1.139661 | 0.576746 | 0.545098 | 0.273172 | 0.5 | 1 | 1.787009 | 0 | 0.004319 | 4.858049 | 0.713212 | 0.008587 | 0.606797 | 0 | 0 | 2 | 5 | 4 | 1 | 0 | 0.189289 | -4.649253 |
RIOHGMTWCGKJAR-VOTSOKGWSA-N | RIOHGMTWCGKJAR | CC(O)/C=C/c1cccc[n+]1C | geom_drugs | true | batch0 | -6.673995 | 0.439947 | 1.192055 | 2.784612 | 2.561837 | 0.60347 | 1 | 1 | 0.916667 | 1 | 1.75462 | 0 | 0 | 3.175809 | 0.758629 | 0 | 1 | 0 | 0 | 4 | 21 | 1 | 1 | 0 | 0.145679 | -6.673995 |
RKFXIXZWTWCVBR-UHFFFAOYSA-O | RKFXIXZWTWCVBR | [NH3+]c1nc2c(s1)CCc1ccccc1-2 | geom_drugs | true | batch0 | -6.872447 | 0.432984 | 1.040155 | 2.395082 | 3.174955 | 0.640086 | 1 | 1 | 0.928571 | 1 | 1.803214 | 0 | 0 | 4.637047 | 0.249802 | 0 | 0.806889 | 0 | 0 | 6 | 18 | 1 | 1 | 0 | 0.16969 | -6.872447 |
RMOCCIBDJTVHGP-UHFFFAOYSA-N | RMOCCIBDJTVHGP | OC1CN=C2Sc3ccccc3N2C1 | geom_drugs | true | batch0 | -8.519829 | 0.450992 | 0.771534 | 2.316065 | 2.859602 | 0.627298 | 1 | 0.971109 | 1 | 2 | 1.757767 | 0 | 0.053948 | 3.509186 | 0 | 0.110506 | 0.37836 | 0 | 0 | 6 | 18 | 3 | 1 | 0 | 0.183534 | -8.519829 |
RPDZLMLGUVJIQG-UHFFFAOYSA-N | RPDZLMLGUVJIQG | Oc1ccc2ccc3[nH]cnc3c2c1 | geom_drugs | true | batch0 | -7.376113 | 0.437209 | 1.252601 | 1.305227 | 2.949748 | 0.574853 | 1 | 0.96704 | 0.928571 | 1 | 1.69793 | 0 | 0 | 4.174427 | 0.695205 | 0 | 0.499776 | 1 | 0.442347 | 9 | 16 | 2 | 2 | 0 | 0.108398 | -7.376113 |
RPROHCOBMVQVIV-UHFFFAOYSA-O | RPROHCOBMVQVIV | c1ccc2c3c([nH]c2c1)CC[NH2+]C3 | geom_drugs | true | batch0 | -7.306294 | 0.479941 | 2.199727 | 3.542397 | 2.550634 | 0.598165 | 1 | 0.992984 | 1 | 2 | 2.000972 | 0 | 0.111013 | 4.381814 | 0.591397 | 0.157404 | 1 | 0 | 0 | 4 | 18 | 2 | 2 | 0 | 0.138527 | -7.306294 |
RPYVIDQHSNAQAX-UHFFFAOYSA-O | RPYVIDQHSNAQAX | C#CC1(O)CC(C)[NH+](C)C(C)C1 | geom_drugs | true | batch0 | -5.611126 | 0.452835 | 3.26329 | 4.315848 | 2.059123 | 0.649749 | 0.966933 | 0.797642 | 0.833333 | 0 | 2.188652 | 0 | 0.048455 | 5.136032 | 0.37088 | 0.123679 | 1 | 0 | 0 | 1 | 16 | 2 | 1 | 0 | 0.168088 | -5.611126 |
RQRFXLOZMGZIBS-UHFFFAOYSA-N | RQRFXLOZMGZIBS | Clc1ccc2c(c1)-c1[nH]ncc1CS2 | geom_drugs | true | batch0 | -6.634373 | 0.436019 | 0.990142 | 2.418742 | 3.093699 | 0.630079 | 1 | 0.893278 | 0.928571 | 1 | 1.816463 | 0 | 0 | 2.31836 | 0.867126 | 0 | 0.183764 | 0 | 0 | 6 | 16 | 2 | 0 | 0 | 0.118248 | -6.634373 |
RUOKEQAAGRXIBM-GFCCVEGCSA-O | RUOKEQAAGRXIBM | C#CC[NH2+][C@@H]1CCc2ccccc21 | geom_drugs | true | batch0 | -5.618067 | 0.473281 | 0.617269 | 1.444916 | 2.941114 | 0.636301 | 1 | 1 | 1 | 0 | 2.24892 | 0 | 0.064563 | 2.406139 | 0.276917 | 0.15116 | 0.81645 | 0 | 0 | 7 | 22 | 1 | 1 | 0 | 0.191819 | -5.618067 |
RZFVLEJOHSLEFR-UHFFFAOYSA-N | RZFVLEJOHSLEFR | O=c1[nH]c2ccccc2c2ccccc12 | geom_drugs | true | batch0 | -5.764178 | 0.399779 | 3.969396 | 4.553434 | 1.579201 | 0.630108 | 0.855069 | 0.76763 | 0.666667 | 1 | 1.773637 | 0 | 0 | 5.150514 | 0.386787 | 0 | 0.587161 | 0 | 0 | 1 | 11 | 1 | 1 | 0 | 0.140832 | -5.764178 |
SAFJOJPQROXNBY-UHFFFAOYSA-N | SAFJOJPQROXNBY | NC1=Nc2cccc3cccc1c23 | geom_drugs | true | batch0 | -4.89804 | 0.317133 | 4.621619 | 3.690687 | 1.148122 | 0.543082 | 0.520401 | 0.520401 | 0.461538 | 1 | 1.915539 | 0 | 0.024277 | 6.040157 | 0.632348 | 0.18239 | 0.264107 | 0 | 0 | 1 | 9 | 0 | 0 | 0 | 0.168388 | -4.89804 |
SEIGTDMBJJWKGU-UHFFFAOYSA-O | SEIGTDMBJJWKGU | Cc1cccc2c3c([nH]c12)CC[NH2+]C3 | geom_drugs | true | batch0 | -7.071666 | 0.442443 | 2.336473 | 3.749533 | 2.343965 | 0.657978 | 1 | 0.919222 | 0.857143 | 1 | 1.931694 | 0 | 0.03742 | 5.591164 | 0.465045 | 0.156276 | 0.830145 | 0 | 0 | 7 | 17 | 2 | 2 | 0 | 0.156705 | -7.071666 |
SOWFKTZXDMOVMZ-UHFFFAOYSA-O | SOWFKTZXDMOVMZ | C1CCC([NH2+]C2=NCCC2)CC1 | geom_drugs | true | batch0 | -5.671865 | 0.517321 | 0.820251 | 1.487842 | 3.267925 | 0.64043 | 1 | 1 | 1 | 0 | 2.536691 | 0 | 0.165457 | 3.111657 | 0.461033 | 0.16578 | 0.620886 | 0 | 0 | 4 | 26 | 2 | 0 | 0 | 0.171739 | -5.671865 |
SUZPLFOSYVTCLE-UHFFFAOYSA-N | SUZPLFOSYVTCLE | O=c1cc[nH]c2c(Cl)cccc12 | geom_drugs | true | batch0 | -5.75136 | 0.413418 | 2.6615 | 4.015364 | 2.340093 | 0.527168 | 0.942628 | 0.855189 | 0.916667 | 0 | 2.131124 | 0 | 0 | 5.2751 | 0.18138 | 0 | 0.729507 | 0 | 0 | 0 | 13 | 1 | 1 | 0 | 0.115209 | -5.75136 |
SVRNCBGWUMMBQB-UHFFFAOYSA-N | SVRNCBGWUMMBQB | Oc1cccc2nc3ccccc3nc12 | geom_drugs | true | batch0 | -6.574651 | 0.43949 | 2.241654 | 3.573486 | 2.587768 | 0.610724 | 1 | 0.941097 | 0.866667 | 1 | 1.95017 | 0 | 0 | 5.467163 | 0 | 0 | 0.290517 | 0 | 0 | 3 | 16 | 2 | 1 | 0 | 0.110695 | -6.574651 |
SVUNGWGACJPVHB-UHFFFAOYSA-N | SVUNGWGACJPVHB | Nc1nc2c(Cl)ccc(Cl)c2s1 | geom_drugs | true | batch0 | -3.886606 | 0.275787 | 5.65738 | 4.281227 | 0.068549 | 0.560832 | 0.409961 | 0.147523 | 0.416667 | 2 | 1.938159 | 0 | 0 | 3.476591 | 0.607252 | 0 | 1 | 0 | 0 | 3 | 2 | 2 | 1 | 0 | 0.225065 | -3.886606 |
SXHJWBRJNQZWBI-UHFFFAOYSA-O | SXHJWBRJNQZWBI | Clc1ccc2[nH]c3c(c2c1)CC[NH2+]C3 | geom_drugs | true | batch0 | -6.946641 | 0.46864 | 2.126011 | 1.628518 | 2.404048 | 0.652358 | 1 | 0.928951 | 0.928571 | 1 | 1.837201 | 0 | 0.089911 | 4.682657 | 0.872448 | 0.155772 | 1 | 0 | 0 | 8 | 15 | 2 | 2 | 0 | 0.128341 | -6.946641 |
SZKGBSCQYWWPMO-UHFFFAOYSA-O | SZKGBSCQYWWPMO | CC1(C)[NH2+]CCN2C(=O)CSC21 | geom_drugs | true | batch0 | -6.618216 | 0.506812 | 0.457198 | 2.081487 | 3.302031 | 0.62314 | 1 | 0.927359 | 1 | 0 | 2.172097 | 0 | 0.131506 | 3.125741 | 0 | 0.131687 | 0.220682 | 1 | 0.415388 | 9 | 21 | 3 | 1 | 0 | 0.11938 | -6.618216 |
TWAREIZVWJSHJJ-UHFFFAOYSA-O | TWAREIZVWJSHJJ | Cc1cc2c([nH]c3ccccc32)c(C)[nH+]1 | geom_drugs | true | batch0 | -6.790626 | 0.413872 | 2.709197 | 3.708463 | 2.025071 | 0.672946 | 0.980717 | 0.893278 | 0.733333 | 1 | 1.932855 | 0 | 0.002216 | 6.986962 | 0.133695 | 0.159839 | 0.287511 | 0 | 0 | 4 | 16 | 1 | 1 | 0 | 0.136306 | -6.790626 |
TWYVITBRDNFBNT-UHFFFAOYSA-N | TWYVITBRDNFBNT | Cc1cc(=O)c2ccc(Cl)cc2[nH]1 | geom_drugs | true | batch0 | -5.859162 | 0.449167 | 0.871361 | 2.197944 | 3.0938 | 0.586294 | 1 | 1 | 1 | 0 | 2.20277 | 0 | 0 | 1.663429 | 0.499529 | 0 | 0.666463 | 0 | 0 | 3 | 18 | 2 | 1 | 0 | 0.13603 | -5.859162 |
UDRWADJLLWWJOE-UHFFFAOYSA-N | UDRWADJLLWWJOE | O=c1cc[nH]c2c(C(F)(F)F)cccc12 | geom_drugs | true | batch0 | -6.380244 | 0.450598 | 1.869092 | 3.169491 | 2.691894 | 0.587355 | 1 | 0.96746 | 1 | 0 | 2.150041 | 0 | 0.002905 | 1.076501 | 0.799112 | 0.008968 | 1 | 0 | 0 | 5 | 15 | 2 | 1 | 0 | 0.268093 | -6.380244 |
UHFHXGARFLWEAF-UHFFFAOYSA-N | UHFHXGARFLWEAF | Cn1ccc(=S)c2ccccc21 | geom_drugs | true | batch0 | -4.757199 | 0.346112 | 4.012813 | 3.084951 | 1.382413 | 0.567054 | 0.643512 | 0.494457 | 0.666667 | 1 | 1.972163 | 0 | 0 | 3.533443 | 0.375916 | 0 | 0.443017 | 0 | 0 | 1 | 8 | 1 | 1 | 0 | 0.247448 | -4.757199 |
UJHGVKSRLMQLBM-SEYXRHQNSA-N | UJHGVKSRLMQLBM | CN1/C(=N\O)c2cccc3cccc1c23 | geom_drugs | true | batch0 | -3.766242 | 0.374674 | 4.581065 | 3.54154 | 1.223068 | 0.63719 | 0.651483 | 0.446639 | 0.533333 | 0 | 2.226277 | 0 | 0.039683 | 1.551873 | 0.4681 | 0.078257 | 1 | 0 | 0 | 2 | 8 | 3 | 2 | 0 | 0.14327 | -3.766242 |
UXZFQZANDVDGMM-UHFFFAOYSA-N | UXZFQZANDVDGMM | Oc1c(I)cc(I)c2cccnc12 | geom_drugs | true | batch0 | -3.036566 | 0.328551 | 4.399262 | 4.920928 | 1.41813 | 0.681405 | 0.663749 | 0.520401 | 0.615385 | 1 | 1.799799 | 0 | 0 | 4.976779 | 0.432518 | 0 | 1 | 0 | 0 | 0 | 9 | 2 | 1 | 0 | 0.152722 | -3.036566 |
VAPDZNUFNKUROY-UHFFFAOYSA-N | VAPDZNUFNKUROY | Oc1c(I)cc(I)cc1I | geom_drugs | true | batch0 | -2.417979 | 0.316751 | 3.973002 | 3.206308 | 1.611627 | 0.644789 | 0.541883 | 0.460031 | 0.6 | 1 | 1.822126 | 0 | 0 | 3.460438 | 0.576961 | 0 | 0.133358 | 0 | 0 | 2 | 6 | 1 | 1 | 0 | 0.126258 | -2.417979 |
VBIWTALYKCUJQJ-UHFFFAOYSA-O | VBIWTALYKCUJQJ | N=C(N)[NH+]1CCc2ccccc21 | geom_drugs | true | batch0 | -6.498988 | 0.460686 | 0.918638 | 1.240261 | 2.936373 | 0.558968 | 1 | 0.871403 | 1 | 0 | 2.298151 | 0 | 0.040068 | 2.655663 | 0.548913 | 0.043149 | 0.589489 | 0 | 0 | 3 | 16 | 3 | 0 | 0 | 0.15132 | -6.498988 |
VBPIOUPFQLLVOR-UHFFFAOYSA-N | VBPIOUPFQLLVOR | O=C1COc2ccc3ccccc3c2CN1 | geom_drugs | true | batch0 | -6.438736 | 0.41322 | 0.421015 | 2.00035 | 3.374756 | 0.68043 | 1 | 1 | 1 | 1 | 1.787847 | 0 | 0 | 2.915131 | 0.468901 | 0 | 0.366952 | 0 | 0 | 6 | 21 | 3 | 2 | 0 | 0.141571 | -6.438736 |
VBWHJNKSSZEICG-UHFFFAOYSA-N | VBWHJNKSSZEICG | Cc1ccc2c(C)cc(=S)[nH]c2c1 | geom_drugs | true | batch0 | -6.252406 | 0.436878 | 2.871564 | 3.977035 | 2.244428 | 0.626609 | 1 | 0.919222 | 0.846154 | 1 | 2.070591 | 0 | 0 | 4.924548 | 0 | 0 | 0.422045 | 0 | 0 | 4 | 15 | 1 | 1 | 0 | 0.12205 | -6.252406 |
VDXCNKZXAVCPCX-UHFFFAOYSA-N | VDXCNKZXAVCPCX | Cc1ccc2c(O)c(C)c(=O)[nH]c2n1 | geom_drugs | true | batch0 | -6.812466 | 0.429906 | 2.982197 | 3.878488 | 1.844205 | 0.604588 | 1 | 0.793573 | 0.857143 | 2 | 1.711056 | 0 | 0 | 4.050406 | 0.54729 | 0 | 1 | 0 | 0 | 4 | 14 | 3 | 2 | 0.07475 | 0.160594 | -6.812466 |
VFJJDUKSHZJVKP-LUAWRHEFSA-N | VFJJDUKSHZJVKP | O/N=C1/CCCSc2ccccc21 | geom_drugs | true | batch0 | -6.672239 | 0.507438 | 1.2585 | 2.668916 | 2.924144 | 0.622337 | 1 | 0.971109 | 1 | 0 | 2.171487 | 0 | 0.13254 | 2.75787 | 0.133042 | 0.139178 | 0.451608 | 1 | 0.99537 | 8 | 19 | 2 | 1 | 0 | 0.902737 | -6.672239 |
VHFVKMTVMIZMIK-UHFFFAOYSA-O | VHFVKMTVMIZMIK | Clc1cccc(N2CC[NH2+]CC2)c1 | geom_drugs | true | batch0 | -6.493311 | 0.505696 | 0.971079 | 2.603196 | 2.902727 | 0.653993 | 1 | 1 | 0.923077 | 0 | 2.3359 | 0 | 0.151649 | 3.214004 | 0.465136 | 0.151656 | 0.101641 | 0 | 0 | 5 | 22 | 2 | 2 | 0 | 0.117557 | -6.493311 |
VSUGCSCYLWLWDC-UHFFFAOYSA-N | VSUGCSCYLWLWDC | CN=Cc1sc2ccccc2c1O | geom_drugs | true | batch0 | -6.797127 | 0.439842 | 0.606653 | 1.27048 | 3.039358 | 0.594036 | 1 | 0.893278 | 1 | 1 | 2.0891 | 0 | 0 | 1.787072 | 0.269301 | 0 | 0.762649 | 0 | 0 | 2 | 15 | 2 | 0 | 0 | 0.11448 | -6.797127 |
VTRUWPCOYMWJSA-UHFFFAOYSA-N | VTRUWPCOYMWJSA | O=c1oc2ccccc2c2[nH]ccc12 | geom_drugs | true | batch0 | -6.311916 | 0.434974 | 2.553939 | 2.095839 | 2.339047 | 0.568086 | 0.910977 | 0.76763 | 0.785714 | 1 | 1.721833 | 0 | 0.048234 | 3.124799 | 0.703088 | 0.048302 | 0.709276 | 0 | 0 | 0 | 13 | 2 | 2 | 0 | 0.1465 | -6.311916 |
VWLHWLSRQJQWRG-UHFFFAOYSA-O | VWLHWLSRQJQWRG | CC[N+](C)(C)c1cccc(O)c1 | geom_drugs | true | batch0 | -7.040253 | 0.437036 | 1.201751 | 2.74489 | 2.848815 | 0.625921 | 1 | 1 | 1 | 1 | 1.8784 | 0 | 0 | 4.599904 | 0.433011 | 0 | 1 | 0 | 0 | 7 | 25 | 2 | 1 | 0 | 0.13053 | -7.040253 |
VZEQVJZHDYRCBZ-UHFFFAOYSA-N | VZEQVJZHDYRCBZ | Cc1cc(=O)c2cccc(Br)c2[nH]1 | geom_drugs | true | batch0 | -5.517037 | 0.433017 | 2.841889 | 4.051205 | 2.153765 | 0.601405 | 0.932103 | 0.844664 | 0.846154 | 0 | 2.126729 | 0 | 0 | 5.183658 | 0.191527 | 0 | 0.756007 | 0 | 0 | 0 | 12 | 1 | 1 | 0 | 0.139961 | -5.517037 |
WBENDUCCZNGGIM-UHFFFAOYSA-N | WBENDUCCZNGGIM | Cc1sc2c3ccsc3ccc2[n+]1C | geom_drugs | true | batch0 | -6.31781 | 0.435023 | 1.776829 | 3.166902 | 2.771425 | 0.659183 | 1 | 0.76763 | 0.857143 | 0 | 2.330343 | 0 | 0 | 4.772973 | 0.311706 | 0 | 0.97054 | 0 | 0 | 4 | 12 | 1 | 0 | 0 | 0.202247 | -6.31781 |
WDFKMLRRRCGAKS-UHFFFAOYSA-N | WDFKMLRRRCGAKS | Oc1c(Cl)cc(Cl)c2cccnc12 | geom_drugs | true | batch0 | -3.95342 | 0.354073 | 4.240284 | 4.869479 | 1.499498 | 0.57947 | 0.663749 | 0.520401 | 0.615385 | 1 | 1.755866 | 0 | 0 | 5.170269 | 0.408134 | 0 | 1 | 0 | 0 | 0 | 9 | 2 | 1 | 0 | 0.122812 | -3.95342 |
WHMVYUBNTUXFMP-UHFFFAOYSA-O | WHMVYUBNTUXFMP | Cc1cccc2c1[NH2+]C(C)CC2C | geom_drugs | true | batch0 | -5.873437 | 0.418531 | 2.661951 | 1.939523 | 2.032114 | 0.671484 | 1 | 0.971109 | 0.846154 | 1 | 2.076454 | 0 | 0 | 3.23017 | 0.52917 | 0 | 0.543304 | 0 | 0 | 4 | 18 | 1 | 1 | 0 | 0.162992 | -5.873437 |
WJFKNYWRSNBZNX-UHFFFAOYSA-N | WJFKNYWRSNBZNX | c1ccc2c(c1)Nc1ccccc1S2 | geom_drugs | true | batch0 | -6.84878 | 0.447158 | 0.657399 | 2.181104 | 3.323741 | 0.625376 | 1 | 1 | 1 | 0 | 2.175561 | 0 | 0 | 3.687022 | 0.297815 | 0 | 1 | 0 | 0 | 4 | 19 | 1 | 1 | 0 | 0.154897 | -6.84878 |
WJWDEWXJRCMLMU-UHFFFAOYSA-N | WJWDEWXJRCMLMU | NC1=Nc2ccccc2Oc2ccccc21 | geom_drugs | true | batch0 | -5.788643 | 0.413432 | 3.015172 | 4.30845 | 2.265225 | 0.67372 | 0.984739 | 0.867335 | 0.75 | 1 | 1.77115 | 0 | 0 | 5.686134 | 0.240596 | 0 | 1 | 0 | 0 | 2 | 15 | 2 | 2 | 0 | 0.063483 | -5.788643 |
WTARULDDTDQWMU-IUCAKERBSA-N | WTARULDDTDQWMU | C=C1CC[C@H]2C[C@@H]1C2(C)C | geom_drugs | true | batch0 | -6.867839 | 0.440134 | 0.255625 | 1.80652 | 3.37307 | 0.552287 | 1 | 1 | 1 | 0 | 2.402576 | 0 | 0 | 2.757447 | 0.690414 | 0 | 0.60268 | 0 | 0 | 6 | 26 | 0 | 0 | 0 | 0.142126 | -6.867839 |
WUFQLZTXIWKION-UHFFFAOYSA-O | WUFQLZTXIWKION | c1ccc2c(c1)C[NH+]1CCCC1=N2 | geom_drugs | true | batch0 | -7.164545 | 0.525238 | 1.555568 | 3.044204 | 2.609041 | 0.598624 | 1 | 0.945165 | 0.923077 | 0 | 2.496132 | 0 | 0.167213 | 2.709367 | 0.687142 | 0.177585 | 1 | 0 | 0 | 5 | 18 | 2 | 0 | 0 | 0.11326 | -7.164545 |
WVRHKNJJKUUMBS-UHFFFAOYSA-O | WVRHKNJJKUUMBS | [NH3+]c1cccc2c3c(oc12)CCCC3 | geom_drugs | true | batch0 | -6.789951 | 0.431712 | 2.33186 | 3.786443 | 2.371225 | 0.643642 | 1 | 1 | 0.928571 | 1 | 1.836882 | 0 | 0 | 4.028508 | 0.335318 | 0 | 0.843156 | 0 | 0 | 6 | 19 | 2 | 2 | 0 | 0.111941 | -6.789951 |
WXUQMTRHPNOXBV-UHFFFAOYSA-N | WXUQMTRHPNOXBV | O=c1oc2cc(O)ccc2c2ccccc12 | geom_drugs | true | batch0 | -5.053605 | 0.437685 | 3.330647 | 3.902866 | 1.616732 | 0.651011 | 0.979152 | 0.841391 | 0.75 | 0 | 2.258602 | 0 | 0.009187 | 5.156907 | 0.296778 | 0.047863 | 0.67741 | 0 | 0 | 1 | 14 | 2 | 2 | 0 | 0.137323 | -5.053605 |
XJBARQYBLOTCGR-UHFFFAOYSA-O | XJBARQYBLOTCGR | Nc1ccc2ccc3cccc[n+]3c2c1 | geom_drugs | true | batch0 | -6.768292 | 0.429476 | 2.201081 | 1.518898 | 2.571825 | 0.649319 | 1 | 0.96704 | 0.8 | 1 | 2.083041 | 0 | 0 | 1.936992 | 0.684695 | 0 | 0.575623 | 0 | 0 | 5 | 17 | 1 | 1 | 0 | 0.442622 | -6.768292 |
XJGFWWJLMVZSIG-UHFFFAOYSA-O | XJGFWWJLMVZSIG | [NH3+]c1c2ccccc2nc2ccccc12 | geom_drugs | true | batch0 | -6.167179 | 0.44292 | 3.908511 | 4.223902 | 1.255341 | 0.647484 | 0.855069 | 0.76763 | 0.666667 | 2 | 1.875619 | 0 | 0.130948 | 3.976839 | 0.500347 | 0.152272 | 1 | 0 | 0 | 2 | 12 | 1 | 1 | 0 | 0.153596 | -6.167179 |
XOCLHGYTLWVXQB-UHFFFAOYSA-N | XOCLHGYTLWVXQB | S=c1[nH]ccn1-c1ccccc1Cl | geom_drugs | true | batch0 | -7.073777 | 0.449682 | 1.151611 | 1.075198 | 2.862369 | 0.608459 | 1 | 0.881132 | 1 | 0 | 2.456522 | 0 | 0 | 2.548518 | 0 | 0 | 0.335503 | 0 | 0 | 4 | 14 | 2 | 1 | 0 | 0.14584 | -7.073777 |
XQLHYHNIRQARDR-UHFFFAOYSA-O | XQLHYHNIRQARDR | CC1=CC2=NCC(O)C[NH+]2C=C1 | geom_drugs | true | batch0 | -7.812693 | 0.47368 | 0.170544 | 1.604432 | 3.391899 | 0.569376 | 1 | 0.949234 | 1 | 1 | 1.86213 | 0 | 0.084012 | 3.147514 | 0 | 0.16814 | 0.535279 | 0 | 0 | 5 | 19 | 3 | 1 | 0 | 0.158534 | -7.812693 |
XTTZERNUQAFMOF-QMMMGPOBSA-N | XTTZERNUQAFMOF | C[C@H]1CNCCc2ccc(Cl)cc21 | geom_drugs | true | batch0 | -6.926771 | 0.49712 | 1.126512 | 1.137312 | 2.754674 | 0.658695 | 1 | 1 | 1 | 0 | 2.332665 | 0 | 0.137467 | 3.654491 | 0.378079 | 0.144752 | 0.503044 | 0 | 0 | 5 | 25 | 1 | 1 | 0 | 0.157972 | -6.926771 |
XTXXGPBGELMXGQ-UHFFFAOYSA-N | XTXXGPBGELMXGQ | O=c1[nH]c2cccc(F)c2n2cccc12 | geom_drugs | true | batch0 | -6.644659 | 0.425242 | 2.880244 | 2.171564 | 2.095009 | 0.595728 | 0.941292 | 0.792357 | 0.8 | 1 | 1.656072 | 0 | 0 | 4.196476 | 0.498673 | 0 | 0.515141 | 0 | 0 | 3 | 12 | 2 | 2 | 0 | 0.131336 | -6.644659 |
XULIXFLCVXWHRF-UHFFFAOYSA-N | XULIXFLCVXWHRF | CN1C(C)(C)CCCC1(C)C | geom_drugs | true | batch0 | -6.5443 | 0.464968 | 0.287688 | 1.957888 | 3.223335 | 0.645104 | 1 | 1 | 1 | 0 | 2.364835 | 0 | 0.052908 | 2.883073 | 0 | 0.108507 | 0.505824 | 0 | 0 | 10 | 31 | 1 | 1 | 0 | 0.140835 | -6.5443 |
XVCUDDRLBYJVEU-UHFFFAOYSA-N | XVCUDDRLBYJVEU | O=c1c2c([nH]c3ccccc13)CCC2 | geom_drugs | true | batch0 | -6.936928 | 0.449167 | 0.982972 | 1.327207 | 3.033658 | 0.613706 | 1 | 1 | 1 | 0 | 2.148834 | 0 | 0 | 2.026024 | 0.240911 | 0 | 0.822093 | 0 | 0 | 2 | 21 | 2 | 1 | 0 | 0.158254 | -6.936928 |
XXCGVPNWMZKOER-UHFFFAOYSA-N | XXCGVPNWMZKOER | c1csc(-c2nc3ccccc3[nH]2)c1 | geom_drugs | true | batch0 | -6.063863 | 0.439347 | 2.443454 | 1.878644 | 2.018999 | 0.612129 | 1 | 0.793573 | 0.857143 | 1 | 1.920751 | 0 | 0 | 3.684081 | 0.118098 | 0 | 0.15557 | 1 | 0.545587 | 7 | 14 | 2 | 1 | 0 | 0.13038 | -6.063863 |
YMNTVDMKBNZRJH-UHFFFAOYSA-N | YMNTVDMKBNZRJH | S=c1nc[nH]c2c1[nH]c1ccccc12 | geom_drugs | true | batch0 | -5.880075 | 0.439755 | 2.591369 | 3.879739 | 2.39729 | 0.592573 | 1 | 0.841391 | 0.928571 | 1 | 1.966337 | 0 | 0 | 4.286361 | 0.021179 | 0 | 0.353115 | 0 | 0 | 4 | 14 | 3 | 1 | 0 | 0.122997 | -5.880075 |
YRONTRGVBHTTPM-UHFFFAOYSA-N | YRONTRGVBHTTPM | Cc1cc(C)c2cccc(N)c2n1 | geom_drugs | true | batch0 | -4.187612 | 0.323487 | 4.983465 | 3.991248 | 1.55624 | 0.602695 | 0.534078 | 0.472583 | 0.461538 | 1 | 1.769117 | 0 | 0 | 5.593301 | 0.412471 | 0 | 1 | 0 | 0 | 1 | 9 | 1 | 1 | 0 | 0.120488 | -4.187612 |
YTJOHEUHUVBKSB-UHFFFAOYSA-O | YTJOHEUHUVBKSB | c1ccc2oc(C3=NCC[NH2+]3)cc2c1 | geom_drugs | true | batch0 | -6.184472 | 0.50733 | 1.793317 | 1.247463 | 2.105877 | 0.612416 | 1 | 0.793573 | 0.857143 | 0 | 2.113951 | 0 | 0.12892 | 3.02273 | 0.732534 | 0.129937 | 0.502397 | 1 | 0.821971 | 6 | 14 | 3 | 1 | 0 | 0.129911 | -6.184472 |
YWUWVRWNTVWDHO-UHFFFAOYSA-N | YWUWVRWNTVWDHO | Clc1nc2c(ccc3ccccc32)[nH]1 | geom_drugs | true | batch0 | -6.474976 | 0.44999 | 0.766013 | 1.196956 | 3.169227 | 0.598509 | 1 | 0.96704 | 0.928571 | 0 | 2.237815 | 0 | 0 | 2.889269 | 0.574263 | 0 | 0.621197 | 0 | 0 | 3 | 16 | 2 | 1 | 0 | 0.140599 | -6.474976 |
ZBXDOQWPGBISAR-UHFFFAOYSA-O | ZBXDOQWPGBISAR | Cn1c2c(c3ccccc31)CC[NH2+]CC2 | geom_drugs | true | batch0 | -5.411211 | 0.337655 | 4.081571 | 3.253681 | 1.872048 | 0.717362 | 0.755363 | 0.693868 | 0.6 | 0 | 2.217788 | 0 | 0.003443 | 7.070776 | 0.361029 | 0.145795 | 0.235259 | 0 | 0 | 2 | 12 | 1 | 1 | 0 | 0.319049 | -5.411211 |
ZHHCLIRTNOSAPB-UHFFFAOYSA-O | ZHHCLIRTNOSAPB | CCC(C)N1CC[NH2+]CC1 | geom_drugs | true | batch0 | -6.650225 | 0.516406 | 0.80612 | 1.314555 | 3.122534 | 0.58357 | 1 | 1 | 1 | 0 | 2.342753 | 0 | 0.150228 | 2.99166 | 0.83706 | 0.151867 | 0.971881 | 1 | 0.449244 | 7 | 25 | 2 | 1 | 0 | 0.16271 | -6.650225 |
ZNJURNUHQCGRLX-UHFFFAOYSA-N | ZNJURNUHQCGRLX | C1CC2NCCC3NCCC(N1)N32 | geom_drugs | true | batch0 | -5.103651 | 0.374932 | 5.251717 | 5.231965 | 0.727915 | 0.639541 | 0.738969 | 0.450708 | 0.538462 | 2 | 1.856832 | 0 | 0.037821 | 4.8245 | 0.191683 | 0.146316 | 0.53051 | 0 | 0 | 0 | 10 | 3 | 2 | 0 | 0.066095 | -5.103651 |
ZNRLMGFXSPUZNR-UHFFFAOYSA-O | ZNRLMGFXSPUZNR | CC1=CC(C)(C)[NH2+]c2ccccc21 | geom_drugs | true | batch0 | -6.267032 | 0.437749 | 1.961265 | 1.746592 | 2.688241 | 0.653333 | 1 | 1 | 1 | 0 | 2.229212 | 0 | 0 | 3.181098 | 0.584616 | 0 | 1 | 0 | 0 | 10 | 21 | 1 | 1 | 0 | 0.342337 | -6.267032 |
ZOMPFIONZZXXJJ-UHFFFAOYSA-N | ZOMPFIONZZXXJJ | Cc1sc2ccc3sccc3c2[n+]1C | geom_drugs | true | batch0 | -4.406256 | 0.330191 | 4.964185 | 3.819535 | 0.440449 | 0.659871 | 0.582017 | 0.494457 | 0.5 | 0 | 2.196991 | 0 | 0 | 6.234656 | 0.795338 | 0 | 0.450454 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0.152498 | -4.406256 |
ZXHXLZFWEYQXTL-UHFFFAOYSA-O | ZXHXLZFWEYQXTL | CC1=C[NH+]2CC(O)CN=C2C=C1 | geom_drugs | true | batch0 | -7.990036 | 0.501678 | 1.287004 | 2.857432 | 2.881509 | 0.568803 | 1 | 0.949234 | 1 | 2 | 1.874664 | 0 | 0.168793 | 2.983903 | 0.651671 | 0.170775 | 1 | 0 | 0 | 5 | 20 | 3 | 0 | 0 | 0.156241 | -7.990036 |
ZZNXMXVBVZSXEL-UHFFFAOYSA-O | ZZNXMXVBVZSXEL | Cc1ccc2[nH]c3c(c2c1)C[NH2+]CC3 | geom_drugs | true | batch0 | -7.276423 | 0.43084 | 2.002458 | 3.379341 | 2.511543 | 0.658151 | 1 | 0.945165 | 0.785714 | 1 | 1.962534 | 0 | 0.011817 | 5.946285 | 0.280848 | 0.15574 | 0.978322 | 0 | 0 | 7 | 18 | 1 | 1 | 0 | 0.134957 | -7.276423 |
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