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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
AUFZQTVQDNPYAK-UHFFFAOYSA-N | AUFZQTVQDNPYAK | Nc1cc(N2CCCCC2)c(Cl)cc1[N+](=O)[O-] | geom_drugs | true | batch7 | -7.596768 | 0.331415 | 1.561349 | 1.334711 | 2.717897 | 0.787699 | 1 | 1 | 0.823529 | 1 | 1.901499 | 0 | 0 | 2.952444 | 0.698361 | 0 | 0.806885 | 0 | 0 | 1 | 24 | 2 | 2 | 0.082667 | 0.145493 | -7.596768 |
AUIWQWSYXKMFAV-UHFFFAOYSA-N | AUIWQWSYXKMFAV | COc1ccc(NC(=O)N2c3ccccc3C(C)=CC2(C)C)cc1 | geom_drugs | true | batch7 | -4.903131 | 0.241995 | 4.41787 | 4.138219 | 1.030432 | 1.101219 | 0.970955 | 0.771698 | 0.458333 | 1 | 1.891858 | 0 | 0.018896 | 4.894899 | 0.317137 | 0.03875 | 0.416733 | 0 | 0 | 6 | 15 | 3 | 2 | 0 | 0.154629 | -4.903131 |
AUKQZQGGQZASMC-UHFFFAOYSA-N | AUKQZQGGQZASMC | Cc1ccc(NC(=O)Nc2cnccn2)cc1Cl | geom_drugs | true | batch7 | -5.687945 | 0.326985 | 3.24853 | 3.551123 | 1.224825 | 0.79438 | 0.976662 | 0.833314 | 0.611111 | 2 | 1.910129 | 0 | 0.036546 | 4.046086 | 0.4346 | 0.043709 | 0.366294 | 0 | 0 | 2 | 15 | 2 | 1 | 0.046067 | 0.142028 | -5.687945 |
AUNGERODPATJIY-UHFFFAOYSA-N | AUNGERODPATJIY | COc1cc2c(cc1OC)C(C1(O)CCCCC1)NCC2 | geom_drugs | true | batch7 | -5.646284 | 0.291401 | 4.427423 | 4.722609 | 1.518674 | 1.017892 | 1 | 0.875472 | 0.47619 | 1 | 2.034124 | 0 | 0.105053 | 3.672899 | 0.602681 | 0.111094 | 1 | 0 | 0 | 7 | 19 | 2 | 2 | 0 | 0.174122 | -5.646284 |
AUQPEDZOISHTEY-UHFFFAOYSA-N | AUQPEDZOISHTEY | Cc1ccc(C(=O)NCCCc2ccccc2)s1 | geom_drugs | true | batch7 | -4.682913 | 0.286177 | 1.12412 | 2.686728 | 2.672387 | 0.877391 | 1 | 1 | 0.777778 | 0 | 2.428791 | 0 | 0 | 1.120819 | 0.764574 | 0 | 1 | 0 | 0 | 2 | 21 | 2 | 1 | 0 | 0.134475 | -4.682913 |
AURHMYMMVWPXHT-UHFFFAOYSA-N | AURHMYMMVWPXHT | N#Cc1ccc(C(=O)NC2CCCc3ccccc32)cc1 | geom_drugs | true | batch7 | -5.42889 | 0.256322 | 2.700433 | 3.831759 | 2.178408 | 0.935799 | 1 | 0.867335 | 0.619048 | 1 | 2.067497 | 0 | 0 | 3.648549 | 0.343432 | 0 | 0.795147 | 0 | 0 | 5 | 15 | 3 | 1 | 0 | 0.142763 | -5.42889 |
AUTRCYVPINGXNU-UHFFFAOYSA-N | AUTRCYVPINGXNU | Cc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1CCO | geom_drugs | true | batch7 | -6.096612 | 0.298457 | 0.809813 | 1.485511 | 3.383954 | 0.835269 | 1 | 1 | 0.888889 | 1 | 2.085243 | 0 | 0 | 2.564362 | 0.908119 | 0 | 1 | 0 | 0 | 3 | 21 | 4 | 1 | 0 | 0.086836 | -6.096612 |
AUWXNPLNRYMHCW-UHFFFAOYSA-N | AUWXNPLNRYMHCW | Cc1ccc(NC(=O)Cc2cn(C)c3ccccc23)cc1F | geom_drugs | true | batch7 | -5.575634 | 0.234055 | 3.499402 | 3.741978 | 1.486132 | 0.972817 | 0.939773 | 0.796426 | 0.5 | 1 | 1.972228 | 0 | 0 | 4.21398 | 0.394028 | 0 | 0.323397 | 0 | 0 | 9 | 15 | 2 | 2 | 0 | 0.193351 | -5.575634 |
AVCBYAWENWMLOY-UHFFFAOYSA-N | AVCBYAWENWMLOY | CCC(=O)Nc1sc2c(c1C(=O)N(C)C)CCCCC2 | geom_drugs | true | batch7 | -5.262178 | 0.246787 | 1.918241 | 3.251937 | 2.313827 | 0.990194 | 1 | 1 | 0.85 | 1 | 1.701159 | 0 | 0 | 3.368585 | 0.500048 | 0 | 0.772324 | 0 | 0 | 16 | 25 | 4 | 2 | 0 | 0.276193 | -5.262178 |
AVDNGSRUMVONBW-UHFFFAOYSA-N | AVDNGSRUMVONBW | COc1ccc(C)cc1NC(=S)Nc1ccccc1SC | geom_drugs | true | batch7 | -4.95949 | 0.219066 | 4.948126 | 4.878189 | 1.139927 | 1.02205 | 0.94099 | 0.797642 | 0.47619 | 2 | 1.742759 | 0 | 0 | 5.394575 | 0.300743 | 0 | 0.366128 | 0 | 0 | 5 | 16 | 2 | 3 | 0 | 0.167481 | -4.95949 |
AVPUCBWRQHYIHI-UHFFFAOYSA-N | AVPUCBWRQHYIHI | Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCSCC1 | geom_drugs | true | batch7 | -5.017114 | 0.235872 | 3.944624 | 5.303172 | 2.503359 | 0.946667 | 0.88667 | 0.769266 | 0.571429 | 0 | 2.245216 | 0 | 0.000806 | 7.411307 | 0 | 0.135798 | 0.364162 | 0 | 0 | 4 | 13 | 2 | 1 | 0 | 0.157798 | -5.017114 |
AVTNSJZYFPSBAH-UHFFFAOYSA-N | AVTNSJZYFPSBAH | CC1(C)OC(=O)CC1C(=O)NCc1ccccc1 | geom_drugs | true | batch7 | -5.842977 | 0.314688 | 1.228007 | 1.329201 | 2.717906 | 0.838222 | 1 | 1 | 0.833333 | 0 | 2.306322 | 0 | 0.017822 | 4.09684 | 0 | 0.043583 | 0.545181 | 0 | 0 | 7 | 23 | 4 | 2 | 0 | 0.139658 | -5.842977 |
AVVSLPIKBKSWIP-UHFFFAOYSA-N | AVVSLPIKBKSWIP | O=C(Nc1ccc(Cl)c(Cl)c1)N1CCSC1c1ccco1 | geom_drugs | true | batch7 | -5.278142 | 0.190086 | 5.116351 | 6.2988 | 2.626224 | 0.9641 | 0.757015 | 0.695519 | 0.428571 | 1 | 1.95576 | 0 | 0.000715 | 6.893957 | 0 | 0.04336 | 0.69801 | 0 | 0 | 1 | 11 | 1 | 0 | 0 | 0.231328 | -5.278142 |
AWCCTJKDYNANCQ-UHFFFAOYSA-N | AWCCTJKDYNANCQ | COCc1cc(=O)[nH]c(-c2ccc(C(F)(F)F)cc2)n1 | geom_drugs | true | batch7 | -5.876248 | 0.299262 | 2.526208 | 3.755888 | 2.326716 | 0.826179 | 0.968872 | 0.84588 | 0.65 | 1 | 1.857445 | 0 | 0.006393 | 1.762383 | 0.588135 | 0.010717 | 0.811572 | 0 | 0 | 4 | 14 | 2 | 1 | 0 | 0.201024 | -5.876248 |
AWIISZGNLGRGGZ-FMIVXFBMSA-N | AWIISZGNLGRGGZ | CC(Cc1ccccc1)N/C=C1\CC(=O)NC1=O | geom_drugs | true | batch7 | -4.505042 | 0.295392 | 3.670917 | 3.874707 | 1.092759 | 0.829247 | 0.932745 | 0.64605 | 0.611111 | 0 | 2.229892 | 0 | 0 | 2.416839 | 0 | 0 | 0.762343 | 0 | 0 | 5 | 12 | 4 | 1 | 0 | 0.144936 | -4.505042 |
AWJHWSSZGNOADY-UHFFFAOYSA-N | AWJHWSSZGNOADY | CC(=O)NCc1nc2ccccc2n1Cc1ccccc1F | geom_drugs | true | batch7 | -5.847303 | 0.251875 | 3.584947 | 4.540167 | 1.915544 | 0.956473 | 1 | 1 | 0.590909 | 1 | 1.985904 | 0 | 0 | 7.090311 | 0.073296 | 0 | 0.540974 | 0 | 0 | 4 | 20 | 2 | 2 | 0 | 0.228097 | -5.847303 |
AWUQSEUMFGWOOV-UHFFFAOYSA-N | AWUQSEUMFGWOOV | Cc1ccc(NC(=O)C2CC2c2ccccc2)cc1 | geom_drugs | true | batch7 | -4.974089 | 0.274049 | 3.301579 | 4.376508 | 2.122461 | 0.882265 | 1 | 0.945165 | 0.631579 | 1 | 2.07606 | 0 | 0 | 4.659269 | 0.246942 | 0 | 0.543506 | 0 | 0 | 4 | 18 | 2 | 1 | 0 | 0.135015 | -4.974089 |
AWUURLGCZLZSBC-UHFFFAOYSA-N | AWUURLGCZLZSBC | CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(C)cc2)S1 | geom_drugs | true | batch7 | -5.488357 | 0.264914 | 3.964026 | 3.37714 | 2.232232 | 0.941792 | 1 | 0.871403 | 0.55 | 0 | 2.217564 | 0 | 0 | 5.317362 | 0.430753 | 0 | 0.184183 | 0 | 0 | 6 | 17 | 1 | 1 | 0.0059 | 0.286702 | -5.488357 |
AWVYJNXLDXXMLX-UHFFFAOYSA-N | AWVYJNXLDXXMLX | COc1ccc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)cc1O | geom_drugs | true | batch7 | -4.990745 | 0.240006 | 4.421301 | 4.98873 | 1.29642 | 1.284043 | 1 | 0.997052 | 0.392857 | 1 | 2.015049 | 0 | 0 | 6.908457 | 0 | 0 | 1 | 0 | 0 | 8 | 20 | 1 | 2 | 0 | 0.675969 | -4.990745 |
AXBONUKITUAQNP-UHFFFAOYSA-N | AXBONUKITUAQNP | NC(=O)NCC(c1ccccc1)C1CCCCC1 | geom_drugs | true | batch7 | -5.324545 | 0.239271 | 4.143902 | 4.592038 | 1.423123 | 0.896803 | 0.871403 | 0.871403 | 0.5 | 1 | 1.779167 | 0 | 0.007069 | 5.865225 | 0.50998 | 0.041747 | 0.374331 | 0 | 0 | 4 | 17 | 0 | 2 | 0 | 0.145427 | -5.324545 |
AXFUEEARSJFJTJ-DTQAZKPQSA-N | AXFUEEARSJFJTJ | CC1CCC/C(=N\NC(=O)Nc2ccccc2)C1 | geom_drugs | true | batch7 | -5.729008 | 0.288846 | 3.524173 | 4.006084 | 1.957842 | 0.861018 | 1 | 0.901416 | 0.666667 | 1 | 1.992664 | 0 | 0.010758 | 4.865506 | 0.268757 | 0.043046 | 1 | 0 | 0 | 6 | 20 | 4 | 1 | 0 | 0.147456 | -5.729008 |
AYBDOVILQMBYFN-UHFFFAOYSA-N | AYBDOVILQMBYFN | Cc1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1Cl | geom_drugs | true | batch7 | -7.504888 | 0.280673 | 0.174298 | 1.832147 | 3.337104 | 0.910165 | 1 | 1 | 0.904762 | 0 | 2.221441 | 0 | 0.015757 | 2.099325 | 0.229026 | 0.042663 | 0.801027 | 0 | 0 | 5 | 18 | 5 | 1 | 0.108 | 0.167639 | -7.504888 |
AYBUIDFLNONILH-UHFFFAOYSA-N | AYBUIDFLNONILH | CSc1ccc(C#N)cc1NC(=O)c1cccc(Cl)c1 | geom_drugs | true | batch7 | -5.626064 | 0.224632 | 4.601455 | 5.019668 | 1.799911 | 0.915556 | 0.851013 | 0.707665 | 0.5 | 1 | 2.012819 | 0 | 0 | 4.351377 | 0.332531 | 0 | 0.876268 | 0 | 0 | 3 | 11 | 2 | 1 | 0 | 0.182365 | -5.626064 |
AYHYMKAVEUCJDE-UHFFFAOYSA-N | AYHYMKAVEUCJDE | CC1=C(C(=O)N2CCOCC2)C(c2c(C)cc(C)cc2C)NC(=S)N1 | geom_drugs | true | batch7 | -3.231879 | 0.139633 | 6.585745 | 6.992667 | 1.054776 | 1.195584 | 0.598231 | 0.598231 | 0.24 | 1 | 1.86036 | 0 | 0 | 7.721274 | 0.289622 | 0 | 0.524384 | 0 | 0 | 1 | 12 | 0 | 0 | 0 | 0.2003 | -3.231879 |
AYJIUOZKKTUKKD-UHFFFAOYSA-N | AYJIUOZKKTUKKD | CCOC(=O)c1cnn(-c2ccccc2)c1N | geom_drugs | true | batch7 | -5.35835 | 0.383426 | 1.058395 | 2.656981 | 2.807982 | 0.753462 | 1 | 0.96704 | 0.941176 | 0 | 2.333594 | 0 | 0.033154 | 4.347435 | 0.341952 | 0.046077 | 0.78815 | 0 | 0 | 7 | 17 | 5 | 2 | 0.169 | 0.16602 | -5.35835 |
AYQGEUWIHHLBQF-UHFFFAOYSA-N | AYQGEUWIHHLBQF | Cn1cc(C(=O)NCCO)c(=O)c2ccccc21 | geom_drugs | true | batch7 | -5.384032 | 0.341196 | 2.584593 | 3.884912 | 2.279156 | 0.787986 | 1 | 0.819517 | 0.777778 | 0 | 2.129161 | 0 | 0 | 1.84623 | 0.266907 | 0 | 0.720067 | 0 | 0 | 2 | 15 | 5 | 3 | 0.188833 | 0.170596 | -5.384032 |
AYYZBKVHEDPSCQ-UHFFFAOYSA-N | AYYZBKVHEDPSCQ | O=C(CSc1ccc(Cl)cc1)NC1CCCC1 | geom_drugs | true | batch7 | -5.769109 | 0.295981 | 1.058223 | 1.20509 | 2.557655 | 0.857204 | 1 | 0.919222 | 0.764706 | 0 | 2.297969 | 0 | 0 | 1.497821 | 0.713032 | 0 | 1 | 0 | 0 | 5 | 17 | 2 | 1 | 0 | 0.144284 | -5.769109 |
AZCCWDFYKJVUIM-UHFFFAOYSA-N | AZCCWDFYKJVUIM | Cc1cc(SCC(=O)c2ccccc2)nc(=O)[nH]1 | geom_drugs | true | batch7 | -6.255613 | 0.344146 | 0.926006 | 1.500225 | 3.077246 | 0.81124 | 1 | 0.96704 | 0.888889 | 0 | 2.222744 | 0 | 0.044334 | 3.411307 | 0.378092 | 0.044831 | 0.681107 | 0 | 0 | 5 | 17 | 4 | 1 | 0.047 | 0.122612 | -6.255613 |
AZFLJNIPTRTECV-FUMNGEBKSA-N | AZFLJNIPTRTECV | C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N | geom_drugs | true | batch7 | -4.79505 | 0.232682 | 5.778664 | 6.702293 | 1.900694 | 1.090724 | 0.966933 | 0.823585 | 0.434783 | 1 | 1.943663 | 0 | 0 | 3.218934 | 0.595433 | 0 | 1 | 0 | 0 | 2 | 17 | 2 | 1 | 0.012111 | 0.179803 | -4.79505 |
AZFZAEBJIXXMAZ-UHFFFAOYSA-O | AZFZAEBJIXXMAZ | N=C([NH3+])CCCOc1ccccc1-c1ccccc1 | geom_drugs | true | batch7 | -2.003315 | 0.301861 | 3.169193 | 2.506766 | 1.150246 | 0.904832 | 1 | 0.797642 | 0.578947 | 1 | 1.9754 | 0 | 0.081103 | 3.626042 | 0 | 0.169736 | 0.671327 | 0 | 0 | 1 | 16 | 3 | 1 | 0.012 | 0.359983 | -2.003315 |
AZGZTHFXQSREDM-UHFFFAOYSA-N | AZGZTHFXQSREDM | O=C(c1cccs1)N1C2CCC1CC(O)(c1cccnc1)C2 | geom_drugs | true | batch7 | -5.686757 | 0.245798 | 3.78756 | 5.070622 | 2.474721 | 0.999168 | 1 | 1 | 0.590909 | 1 | 2.036019 | 0 | 0 | 7.059801 | 0 | 0 | 0.219749 | 0 | 0 | 6 | 20 | 2 | 1 | 0 | 0.14698 | -5.686757 |
AZJZMZRBZPTQOO-UHFFFAOYSA-N | AZJZMZRBZPTQOO | CC(C)NC(=O)c1[nH]nc2c1CCc1ccccc1-2 | geom_drugs | true | batch7 | -6.453398 | 0.274475 | 0.9207 | 1.72307 | 2.763095 | 0.8601 | 1 | 1 | 0.894737 | 2 | 2.000123 | 0 | 0 | 2.420982 | 0.670003 | 0 | 0.76645 | 1 | 0.346148 | 8 | 20 | 4 | 1 | 0 | 0.190447 | -6.453398 |
AZPJXONNBLOZFE-UHFFFAOYSA-N | AZPJXONNBLOZFE | Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1 | geom_drugs | true | batch7 | -4.729774 | 0.28425 | 3.87818 | 5.166393 | 2.290993 | 0.824143 | 0.915046 | 0.771698 | 0.526316 | 1 | 2.06521 | 0 | 0 | 4.99214 | 0.252942 | 0 | 0.639887 | 0 | 0 | 4 | 15 | 2 | 0 | 0.053333 | 0.14909 | -4.729774 |
AZSMKIIOFLZAOU-UHFFFAOYSA-O | AZSMKIIOFLZAOU | COc1ccc(C([NH3+])CCc2ccco2)cc1 | geom_drugs | true | batch7 | -5.77653 | 0.362669 | 2.782402 | 1.870158 | 1.852603 | 0.811814 | 1 | 0.92329 | 0.647059 | 1 | 2.061365 | 0 | 0.108605 | 4.391166 | 0.331525 | 0.154846 | 0.373637 | 0 | 0 | 5 | 19 | 2 | 3 | 0 | 0.157775 | -5.77653 |
AZYDQCGCBQYFSE-UHFFFAOYSA-N | AZYDQCGCBQYFSE | CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1 | geom_drugs | true | batch7 | -5.069809 | 0.255669 | 3.10818 | 2.137137 | 1.756841 | 0.91828 | 0.938452 | 0.64605 | 0.578947 | 0 | 2.228205 | 0 | 0 | 2.140429 | 0.605647 | 0 | 0.229404 | 1 | 0.484482 | 6 | 12 | 3 | 1 | 0 | 0.144426 | -5.069809 |
AZYYTGPPGUBKMK-UHFFFAOYSA-O | AZYYTGPPGUBKMK | c1ccc(SCCN2CC[NH+](c3ccccc3)CC2)cc1 | geom_drugs | true | batch7 | -5.388467 | 0.287723 | 2.50194 | 3.213775 | 1.820911 | 1.047254 | 1 | 1 | 0.619048 | 0 | 2.237725 | 0 | 0.078614 | 4.251126 | 0.338541 | 0.103624 | 0.667964 | 0 | 0 | 6 | 26 | 2 | 1 | 0 | 0.170535 | -5.388467 |
BAASLYUZRXOHEG-UHFFFAOYSA-N | BAASLYUZRXOHEG | O=C(c1ccc(Cl)cc1)C1CCCN(Cc2ccc3ncccc3c2)C1 | geom_drugs | true | batch7 | -5.776108 | 0.299537 | 3.743217 | 3.208995 | 3.337747 | 1.189763 | 1 | 1 | 0.538462 | 0 | 2.305619 | 0 | 0.109886 | 2.324781 | 0.859194 | 0.133079 | 1 | 1 | 0.398491 | 11 | 21 | 2 | 1 | 0 | 0.145044 | -5.776108 |
BAEHHTPDWVEYIS-UHFFFAOYSA-N | BAEHHTPDWVEYIS | Cc1cc(C)cc(NC(=O)CCn2ccnc2C)c1 | geom_drugs | true | batch7 | -5.284144 | 0.340042 | 1.218698 | 2.729534 | 2.822737 | 0.901964 | 1 | 1 | 0.789474 | 1 | 1.706295 | 0 | 0.163726 | 2.521249 | 0.965853 | 0.183713 | 0.564251 | 1 | 0.844259 | 14 | 21 | 4 | 1 | 0 | 0.137544 | -5.284144 |
BAGDMMOWNQRIGO-VGOFMYFVSA-N | BAGDMMOWNQRIGO | O=C(N/N=C/c1ccc(Br)s1)c1cccnc1 | geom_drugs | true | batch7 | -5.151059 | 0.344555 | 1.282655 | 2.440059 | 3.311927 | 0.779183 | 0.986271 | 0.693868 | 0.705882 | 0 | 2.238697 | 0 | 0 | 3.736187 | 0 | 0 | 0.720712 | 0 | 0 | 0 | 11 | 3 | 0 | 0 | 0.130289 | -5.151059 |
BALAHVNQVVLSRE-UHFFFAOYSA-N | BALAHVNQVVLSRE | CCCSc1cc(N2CCCC2)nc(-c2ccccc2)n1 | geom_drugs | true | batch7 | -2.98871 | 0.242335 | 4.283922 | 5.010719 | 1.599541 | 1.016287 | 0.868746 | 0.719811 | 0.47619 | 2 | 1.990768 | 0 | 0.090881 | 3.323487 | 0.573964 | 0.091228 | 1 | 0 | 0 | 3 | 13 | 2 | 0 | 0 | 0.142593 | -2.98871 |
BAUVDQRPCWSSGF-UHFFFAOYSA-N | BAUVDQRPCWSSGF | C=CC(=O)NCc1ccc(-c2csnn2)cc1 | geom_drugs | true | batch7 | -5.089527 | 0.353989 | 0.573206 | 1.592964 | 3.261817 | 0.771556 | 1 | 1 | 0.823529 | 0 | 2.34279 | 0 | 0 | 3.929437 | 0.326581 | 0 | 0.474529 | 0 | 0 | 1 | 19 | 3 | 0 | 0 | 0.130537 | -5.089527 |
BAWAPMYFJGDHHF-UHFFFAOYSA-N | BAWAPMYFJGDHHF | CCC1(NC(C)=O)CC2CC1CC2NC(C)=O | geom_drugs | true | batch7 | -5.744904 | 0.286784 | 3.22945 | 2.802154 | 2.264581 | 0.855685 | 1 | 1 | 0.705882 | 1 | 1.749936 | 0 | 0 | 2.533001 | 0 | 0 | 0.736634 | 0 | 0 | 15 | 24 | 2 | 2 | 0 | 0.272989 | -5.744904 |
BAZKWMOLZNROLR-UHFFFAOYSA-N | BAZKWMOLZNROLR | CCn1c(N2CCN(C(=S)NC)CC2)nc2ccccc21 | geom_drugs | true | batch7 | -7.10573 | 0.257482 | 0.345501 | 1.535495 | 3.086059 | 1.007254 | 1 | 1 | 0.809524 | 1 | 1.953957 | 0 | 0.027702 | 1.754114 | 0.39925 | 0.046719 | 1 | 0 | 0 | 9 | 27 | 4 | 2 | 0 | 0.220884 | -7.10573 |
BAZQSVUCSRDRHC-UHFFFAOYSA-N | BAZQSVUCSRDRHC | O=C(Cn1nc(C(F)(F)F)c2c1CCC2)NC1CCCCC1 | geom_drugs | true | batch7 | -5.052601 | 0.257372 | 3.105287 | 4.396021 | 2.689814 | 0.985434 | 1 | 1 | 0.590909 | 0 | 2.217724 | 0 | 0.000012 | 8.187396 | 0 | 0.011977 | 0.138917 | 0 | 0 | 10 | 23 | 4 | 0 | 0 | 0.20118 | -5.052601 |
BBGRRZHUVITJLE-UHFFFAOYSA-N | BBGRRZHUVITJLE | CCOC(=O)c1sc(=S)n(-c2ccccc2)c1N | geom_drugs | true | batch7 | -4.882039 | 0.305809 | 3.322789 | 4.290219 | 1.80262 | 0.837075 | 1 | 0.64605 | 0.666667 | 1 | 1.961249 | 0 | 0.018777 | 2.244071 | 0 | 0.047193 | 0.6742 | 0 | 0 | 2 | 12 | 4 | 2 | 0 | 0.321359 | -4.882039 |
BBOGVVJGROGHRN-SAPNQHFASA-N | BBOGVVJGROGHRN | CC1CN(C)C(C)C/C1=N\OC(=O)c1ccc(F)cc1 | geom_drugs | true | batch7 | -5.889712 | 0.298853 | 1.262932 | 1.318053 | 2.860075 | 0.930552 | 1 | 1 | 0.8 | 0 | 2.18719 | 0 | 0.069361 | 2.411632 | 0.555796 | 0.081021 | 0.711894 | 0 | 0 | 6 | 22 | 3 | 1 | 0 | 0.221566 | -5.889712 |
BBQCLBDJNNZJKE-INIZCTEOSA-N | BBQCLBDJNNZJKE | CC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccccc1 | geom_drugs | true | batch7 | -5.724828 | 0.276577 | 2.872724 | 3.980581 | 1.978303 | 0.977835 | 1 | 1 | 0.666667 | 0 | 2.148203 | 0 | 0.040436 | 3.546624 | 0.312127 | 0.041669 | 0.847424 | 0 | 0 | 7 | 22 | 3 | 1 | 0 | 0.252301 | -5.724828 |
BBVMRYLCSDWAKO-UHFFFAOYSA-N | BBVMRYLCSDWAKO | Oc1ccc2ccccc2c1CN1CCN(c2ccccc2)CC1 | geom_drugs | true | batch7 | -6.782756 | 0.26381 | 2.851317 | 2.677289 | 2.785777 | 1.095685 | 1 | 1 | 0.541667 | 1 | 1.668647 | 0 | 0.05102 | 3.487982 | 0.298947 | 0.104178 | 0.325558 | 0 | 0 | 8 | 26 | 2 | 3 | 0 | 0.141035 | -6.782756 |
BCBLXSKQLIKFBM-UHFFFAOYSA-N | BCBLXSKQLIKFBM | O=S(=O)(NC1CCCCCC1)c1ccc(Br)s1 | geom_drugs | true | batch7 | -5.090601 | 0.272377 | 3.269677 | 2.759712 | 2.326886 | 0.886251 | 1 | 0.853597 | 0.588235 | 1 | 1.882044 | 0 | 0 | 3.915732 | 0.667712 | 0 | 0.742416 | 0 | 0 | 12 | 20 | 2 | 0 | 0 | 0.14599 | -5.090601 |
BCDMKALJBZKBFC-UHFFFAOYSA-N | BCDMKALJBZKBFC | CCNC(=O)CSc1nc(-c2ccc(F)cc2)cs1 | geom_drugs | true | batch7 | -5.261686 | 0.282995 | 1.756814 | 3.368624 | 2.562707 | 0.88476 | 1 | 0.76763 | 0.736842 | 0 | 2.348668 | 0 | 0 | 1.667069 | 0.719765 | 0 | 0.940756 | 1 | 0.410745 | 4 | 13 | 3 | 1 | 0 | 0.181762 | -5.261686 |
BCQGFIVKFZUFNZ-UHFFFAOYSA-N | BCQGFIVKFZUFNZ | CC1(C)N=C(C(=O)c2ccccc2)N(O)C1(C)O | geom_drugs | true | batch7 | -7.19235 | 0.3463 | 1.594856 | 3.142793 | 2.454152 | 0.817921 | 1 | 1 | 0.944444 | 2 | 1.824856 | 0 | 0.103742 | 3.214751 | 0.54963 | 0.103748 | 1 | 0 | 0 | 4 | 19 | 5 | 2 | 0.218833 | 0.164723 | -7.19235 |
BCRJGHBBWYQALY-UHFFFAOYSA-N | BCRJGHBBWYQALY | CCOc1ccc2nc(NC(=S)N(C)C)sc2c1 | geom_drugs | true | batch7 | -5.814017 | 0.290076 | 0.54368 | 1.982465 | 3.009285 | 0.868961 | 1 | 0.667924 | 0.777778 | 0 | 2.224062 | 0 | 0 | 2.124353 | 0.149352 | 0 | 0.92685 | 0 | 0 | 1 | 11 | 4 | 2 | 0 | 0.175749 | -5.814017 |
BCUDSADGAFNFMY-UHFFFAOYSA-N | BCUDSADGAFNFMY | CCCN(Cc1ccccc1)C(=S)Nc1cccc(C(F)(F)F)c1 | geom_drugs | true | batch7 | -4.962279 | 0.239632 | 4.453852 | 5.794888 | 2.42188 | 1.105118 | 0.947117 | 0.772119 | 0.5 | 0 | 2.18708 | 0 | 0.004806 | 2.640549 | 0 | 0.010395 | 0.762237 | 0 | 0 | 3 | 14 | 1 | 0 | 0 | 0.202289 | -4.962279 |
BCZPULZQYMXJKH-UHFFFAOYSA-O | BCZPULZQYMXJKH | CC(C[NH+]1CCCC1)OC(=O)Cc1ccc(Cl)cc1 | geom_drugs | true | batch7 | -5.503445 | 0.294962 | 0.813606 | 2.218978 | 2.978845 | 0.948215 | 1 | 1 | 0.789474 | 0 | 2.276493 | 0 | 0.069882 | 3.752565 | 0.344797 | 0.075425 | 0.460717 | 0 | 0 | 3 | 24 | 3 | 2 | 0 | 0.121156 | -5.503445 |
BDGOUCVQKISTTA-UHFFFAOYSA-N | BDGOUCVQKISTTA | CNC(=S)/N=C/NOCc1c(Cl)cccc1Cl | geom_drugs | true | batch7 | -6.232773 | 0.297723 | 1.788389 | 3.006104 | 3.32493 | 0.836473 | 1 | 0.920873 | 0.764706 | 1 | 1.96257 | 0 | 0 | 6.697489 | 0 | 0 | 0.453625 | 0 | 0 | 8 | 16 | 3 | 1 | 0 | 0.25276 | -6.232773 |
BDNDGNDZLAETQW-UHFFFAOYSA-N | BDNDGNDZLAETQW | CCN1CCN(c2nc3c(c(=O)[nH]2)CCC3)CC1 | geom_drugs | true | batch7 | -7.176528 | 0.312783 | 2.443903 | 1.856007 | 2.93589 | 0.849864 | 1 | 0.897347 | 0.722222 | 0 | 2.2524 | 0 | 0.028526 | 5.667847 | 0.681807 | 0.130764 | 0.411219 | 0 | 0 | 9 | 17 | 4 | 2 | 0 | 0.126968 | -7.176528 |
BDRZSNNCYGMGSZ-UHFFFAOYSA-N | BDRZSNNCYGMGSZ | O=C(NCc1csc(-c2cccs2)n1)C1CCC1 | geom_drugs | true | batch7 | -5.650555 | 0.249144 | 3.615774 | 2.648392 | 2.529878 | 0.859154 | 0.85672 | 0.620106 | 0.555556 | 1 | 2.041811 | 0 | 0 | 5.711833 | 0.668349 | 0 | 0.64883 | 0 | 0 | 3 | 10 | 1 | 1 | 0 | 0.167497 | -5.650555 |
BDSANOHVUHWEGG-UHFFFAOYSA-N | BDSANOHVUHWEGG | Cc1cccc(OC(C)C(=O)Nc2nccs2)c1 | geom_drugs | true | batch7 | -5.210951 | 0.299372 | 1.339622 | 2.659401 | 2.56545 | 0.833778 | 1 | 1 | 0.777778 | 1 | 2.088331 | 0 | 0 | 3.122808 | 0.531445 | 0 | 0.810049 | 0 | 0 | 3 | 19 | 3 | 1 | 0 | 0.145654 | -5.210951 |
BEBBPHXBUJEGFH-MHWRWJLKSA-N | BEBBPHXBUJEGFH | Cc1ccsc1/C=N/NC(=S)NCc1ccccc1 | geom_drugs | true | batch7 | -5.684338 | 0.248786 | 3.57196 | 3.706236 | 1.202633 | 0.922581 | 0.995926 | 0.671993 | 0.578947 | 2 | 1.955223 | 0 | 0 | 4.77676 | 0 | 0 | 0.525833 | 0 | 0 | 7 | 12 | 3 | 1 | 0 | 0.250271 | -5.684338 |
BECFASHDCFROAT-UHFFFAOYSA-N | BECFASHDCFROAT | CCn1c(NC(=O)C2CCCCC2)nc2ccccc21 | geom_drugs | true | batch7 | -5.673604 | 0.244314 | 3.95378 | 3.531972 | 2.448244 | 0.940244 | 0.956185 | 0.745755 | 0.55 | 1 | 2.072023 | 0 | 0 | 5.408797 | 0.4473 | 0 | 0.249956 | 0 | 0 | 3 | 14 | 3 | 2 | 0 | 0.181015 | -5.673604 |
BEIYIWAQRFQNKM-UHFFFAOYSA-N | BEIYIWAQRFQNKM | COc1cc(Br)c(CC(=O)NC2CC2)cc1OC | geom_drugs | true | batch7 | -6.193542 | 0.285264 | 1.725703 | 1.114974 | 2.569057 | 0.879455 | 1 | 1 | 0.777778 | 0 | 2.183656 | 0 | 0 | 2.259263 | 0.043295 | 0 | 0.728488 | 0 | 0 | 4 | 21 | 2 | 3 | 0 | 0.147512 | -6.193542 |
BEKVHUVQYHRSBZ-UHFFFAOYSA-N | BEKVHUVQYHRSBZ | Cc1ccccc1NC(=O)CSc1cn[nH]n1 | geom_drugs | true | batch7 | -6.092225 | 0.334103 | 2.377388 | 1.838843 | 2.082746 | 0.771412 | 1 | 0.945165 | 0.764706 | 2 | 1.8423 | 0 | 0 | 2.558349 | 0.499749 | 0 | 0.593263 | 0 | 0 | 5 | 18 | 3 | 1 | 0.1067 | 0.400404 | -6.092225 |
BESPFRYHFMIDRL-UHFFFAOYSA-N | BESPFRYHFMIDRL | CCCCn1c(NCc2cccs2)nc2ccccc21 | geom_drugs | true | batch7 | -4.555704 | 0.260127 | 3.802679 | 4.195587 | 1.485711 | 0.957706 | 0.969983 | 0.671993 | 0.55 | 1 | 1.811298 | 0 | 0.035524 | 4.272547 | 0.352659 | 0.04736 | 0.721718 | 0 | 0 | 7 | 13 | 3 | 0 | 0 | 0.135132 | -4.555704 |
BEZYNOQAXDYYLC-UHFFFAOYSA-N | BEZYNOQAXDYYLC | Nc1ccc(C2(c3ccc(N)cc3)CN3CCC2CC3)cc1 | geom_drugs | true | batch7 | -4.752995 | 0.230558 | 4.510594 | 4.869016 | 1.524128 | 1.031455 | 0.885081 | 0.771698 | 0.409091 | 0 | 2.348047 | 0 | 0.01354 | 6.299235 | 0.474129 | 0.149455 | 0.959609 | 0 | 0 | 3 | 15 | 1 | 2 | 0 | 0.118414 | -4.752995 |
BFHPXDAMHIQHAA-UHFFFAOYSA-N | BFHPXDAMHIQHAA | COc1cccc(C(C)NC(=O)c2c(F)cccc2Cl)c1 | geom_drugs | true | batch7 | -5.460979 | 0.252269 | 3.766607 | 3.393561 | 0.832618 | 0.954409 | 1 | 0.997052 | 0.571429 | 1 | 1.904263 | 0 | 0 | 4.779986 | 0.506734 | 0 | 0.547454 | 0 | 0 | 5 | 20 | 2 | 2 | 0 | 0.130861 | -5.460979 |
BFJWEJHPELWPGR-UHFFFAOYSA-N | BFJWEJHPELWPGR | CC1(c2ccc([N+](=O)[O-])cc2)Nc2ccccc2S1 | geom_drugs | true | batch7 | -6.443249 | 0.308002 | 1.010089 | 1.644086 | 3.337211 | 0.836014 | 1 | 1 | 0.842105 | 0 | 2.328237 | 0 | 0 | 3.851729 | 0.541084 | 0 | 0.636906 | 0 | 0 | 4 | 24 | 1 | 1 | 0 | 0.220666 | -6.443249 |
BFKLIJVOUGLFHG-UHFFFAOYSA-N | BFKLIJVOUGLFHG | CCOC(=O)Nc1ccc2ncn(C)c(=O)c2c1 | geom_drugs | true | batch7 | -6.658523 | 0.355106 | 3.070131 | 2.24575 | 2.368348 | 0.77924 | 1 | 0.84546 | 0.666667 | 0 | 2.151827 | 0 | 0.015918 | 5.254399 | 0.724113 | 0.045721 | 0.413781 | 0 | 0 | 2 | 16 | 3 | 2 | 0.110167 | 0.185943 | -6.658523 |
BFPJQVIFJLYTAC-UHFFFAOYSA-N | BFPJQVIFJLYTAC | S=C(NCC1(c2ccccc2)CCCC1)Nc1ccccc1 | geom_drugs | true | batch7 | -5.127527 | 0.241529 | 4.719304 | 5.449481 | 2.635808 | 1.068301 | 1 | 1 | 0.545455 | 1 | 1.67656 | 0 | 0 | 6.61757 | 0.21445 | 0 | 0.125044 | 0 | 0 | 4 | 23 | 0 | 2 | 0 | 0.177493 | -5.127527 |
BFPVDDRKYXLAJE-UHFFFAOYSA-N | BFPVDDRKYXLAJE | Cc1nc2ccccc2n1CCC(=O)Nc1cccc(F)c1 | geom_drugs | true | batch7 | -6.344471 | 0.241661 | 3.726045 | 4.709212 | 3.127792 | 0.95762 | 1 | 1 | 0.545455 | 2 | 1.783456 | 0 | 0 | 6.043547 | 0.108521 | 0 | 0.583683 | 0 | 0 | 4 | 20 | 2 | 1 | 0 | 0.143266 | -6.344471 |
BFTLMMDYORWBLZ-UHFFFAOYSA-N | BFTLMMDYORWBLZ | CCNC(=S)N1CCC(n2cnc3ccccc32)CC1 | geom_drugs | true | batch7 | -6.950665 | 0.2605 | 2.131423 | 1.576199 | 2.089497 | 0.964158 | 1 | 1 | 0.8 | 0 | 2.129738 | 0 | 0 | 4.72615 | 0.650212 | 0 | 0.341402 | 0 | 0 | 10 | 26 | 3 | 3 | 0 | 0.112382 | -6.950665 |
BGPIMMINNAGTHL-UHFFFAOYSA-N | BGPIMMINNAGTHL | Clc1ccc(CNC23CN4CN(CN(C4)C2)C3)c(Cl)c1 | geom_drugs | true | batch7 | -6.749392 | 0.32051 | 1.632991 | 1.328287 | 2.677426 | 0.950308 | 1 | 1 | 0.85 | 1 | 2.07852 | 0 | 0.149838 | 3.266882 | 0.95968 | 0.150005 | 0.679215 | 1 | 0.991717 | 12 | 25 | 3 | 2 | 0 | 0.182755 | -6.749392 |
BGQNBLMMKFQELK-UHFFFAOYSA-N | BGQNBLMMKFQELK | O=C(CCC1CCCCC1)Nc1ccccc1-c1ccccc1 | geom_drugs | true | batch7 | -4.772573 | 0.250615 | 3.363955 | 4.710931 | 2.409332 | 1.110193 | 1 | 1 | 0.521739 | 0 | 2.325869 | 0 | 0 | 4.05856 | 0.184107 | 0 | 0.170208 | 0 | 0 | 7 | 25 | 2 | 0 | 0 | 0.20642 | -4.772573 |
BGTNKZSKVGNTLI-UHFFFAOYSA-N | BGTNKZSKVGNTLI | O=C(CSc1cccc(C(F)(F)F)c1)NC(=O)c1ccccc1 | geom_drugs | true | batch7 | -5.07218 | 0.261633 | 1.435463 | 3.018923 | 2.255956 | 0.985749 | 1 | 0.893278 | 0.608696 | 0 | 2.226812 | 0 | 0.009568 | 4.11906 | 0.682387 | 0.011818 | 0.460695 | 0 | 0 | 4 | 16 | 3 | 0 | 0 | 0.186398 | -5.07218 |
BGXNYKXTRJGWPP-UHFFFAOYSA-N | BGXNYKXTRJGWPP | CC1N(C)c2cc(NC(=O)c3ccco3)ccc2C1(C)C | geom_drugs | true | batch7 | -4.683729 | 0.259433 | 2.863407 | 3.745054 | 2.021481 | 0.970724 | 1 | 0.941097 | 0.666667 | 0 | 2.34496 | 0 | 0 | 1.41801 | 0.579767 | 0 | 1 | 0 | 0 | 4 | 16 | 3 | 2 | 0 | 0.086734 | -4.683729 |
BHJSQVIKIJQVTA-UHFFFAOYSA-N | BHJSQVIKIJQVTA | Cc1ccc(NC(NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1 | geom_drugs | true | batch7 | -4.77122 | 0.233016 | 4.123828 | 5.210543 | 2.789245 | 1.029677 | 0.958843 | 0.871403 | 0.47619 | 1 | 1.948726 | 0 | 0 | 6.742366 | 0 | 0 | 0.487325 | 0 | 0 | 5 | 17 | 1 | 1 | 0 | 0.17981 | -4.77122 |
BHMWVTLYVRUVCR-UHFFFAOYSA-N | BHMWVTLYVRUVCR | CCc1nc2ccccc2c(C(=O)Nc2cc(C)ccc2C)c1C | geom_drugs | true | batch7 | -5.236639 | 0.240663 | 4.65629 | 3.951182 | -0.065086 | 1.106867 | 1 | 0.92329 | 0.458333 | 1 | 1.826595 | 0 | 0 | 4.447457 | 0.397766 | 0 | 0.189012 | 0 | 0 | 9 | 19 | 2 | 1 | 0 | 0.117399 | -5.236639 |
BHOOPQZQRVONAL-UHFFFAOYSA-N | BHOOPQZQRVONAL | Cc1ccc(S(=O)(=O)NCc2cccnc2)cc1 | geom_drugs | true | batch7 | -5.278061 | 0.312497 | 0.527427 | 2.085773 | 3.071221 | 0.828789 | 1 | 0.919222 | 0.833333 | 0 | 2.288608 | 0 | 0 | 1.405453 | 0.593376 | 0 | 0.886456 | 0 | 0 | 4 | 17 | 4 | 0 | 0 | 0.21076 | -5.278061 |
BHPUCSXYFCWZKO-UHFFFAOYSA-O | BHPUCSXYFCWZKO | c1ccc2c(OCCC[NH+]3CCCCCC3)cccc2c1 | geom_drugs | true | batch7 | -5.640736 | 0.251318 | 1.736066 | 2.887708 | 3.151042 | 1.040172 | 1 | 1 | 0.666667 | 1 | 2.000492 | 0 | 0.019155 | 5.308539 | 0 | 0.116416 | 1 | 0 | 0 | 6 | 24 | 1 | 2 | 0 | 0.126563 | -5.640736 |
BHSOUEBEUIAATC-UHFFFAOYSA-N | BHSOUEBEUIAATC | Clc1cccc(Cl)c1CN1CCN(c2ncccn2)CC1 | geom_drugs | true | batch7 | -5.367723 | 0.306395 | 2.506494 | 3.227155 | 1.883784 | 0.986323 | 1 | 1 | 0.666667 | 0 | 2.250114 | 0 | 0.1092 | 3.688689 | 0.492146 | 0.115918 | 0.983697 | 0 | 0 | 4 | 22 | 4 | 2 | 0 | 0.12232 | -5.367723 |
BIBMKVQBWQRNSS-UHFFFAOYSA-N | BIBMKVQBWQRNSS | CCn1cc(S(=O)(=O)Nc2cccnc2)cn1 | geom_drugs | true | batch7 | -4.793302 | 0.361524 | 0.519191 | 2.054435 | 3.41654 | 0.762122 | 1 | 0.84546 | 0.941176 | 0 | 2.401511 | 0 | 0 | 2.105521 | 0.125607 | 0 | 0.662385 | 0 | 0 | 4 | 16 | 6 | 0 | 0.281333 | 0.109475 | -4.793302 |
BIFUFAHRSVLONH-UHFFFAOYSA-N | BIFUFAHRSVLONH | O=C(CNC(=O)c1ccc(Cl)cc1)NCC(F)(F)F | geom_drugs | true | batch7 | -5.269551 | 0.323368 | 1.164728 | 2.464568 | 2.884312 | 0.816832 | 1 | 0.971529 | 0.842105 | 0 | 2.212735 | 0 | 0.0067 | 2.393201 | 0.791592 | 0.007884 | 0.417326 | 0 | 0 | 8 | 18 | 4 | 2 | 0 | 0.174079 | -5.269551 |
BIKGYNDBIAVRBG-UHFFFAOYSA-N | BIKGYNDBIAVRBG | O=C1CCC(O)CCN1CCSc1ccccc1 | geom_drugs | true | batch7 | -7.16703 | 0.270301 | 0.897763 | 1.186408 | 3.062645 | 0.891412 | 1 | 1 | 0.944444 | 1 | 1.783466 | 0 | 0 | 2.23574 | 0.472171 | 0 | 1 | 1 | 0.90602 | 11 | 27 | 2 | 2 | 0 | 0.289034 | -7.16703 |
BITRJGQDEGQXLN-UHFFFAOYSA-N | BITRJGQDEGQXLN | CCN1CCN(c2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1 | geom_drugs | true | batch7 | -2.830686 | 0.164342 | 6.125357 | 6.290328 | 0.467916 | 1.224573 | 0.65719 | 0.446639 | 0.32 | 0 | 2.228308 | 0 | 0.000023 | 8.817881 | 0.047257 | 0.125109 | 0.795157 | 0 | 0 | 0 | 7 | 2 | 0 | 0 | 0.387592 | -2.830686 |
BIXGHMHXOHEUNZ-UHFFFAOYSA-N | BIXGHMHXOHEUNZ | O=C(Nc1ccc(F)cc1)NC1CCCCCCC1 | geom_drugs | true | batch7 | -6.118501 | 0.280367 | 2.766879 | 4.15682 | 2.581498 | 0.914523 | 1 | 1 | 0.631579 | 0 | 2.294738 | 0 | 0.018154 | 3.966752 | 0.270768 | 0.042057 | 0.388496 | 0 | 0 | 12 | 24 | 3 | 2 | 0 | 0.281474 | -6.118501 |
BJJGFQPFYFJGRC-UHFFFAOYSA-N | BJJGFQPFYFJGRC | CC1(c2ccc(Cl)cc2)NC(=S)N2C1NC(=S)N2c1ccccc1 | geom_drugs | true | batch7 | -5.849863 | 0.213305 | 4.973894 | 5.322011 | 0.765236 | 1.103541 | 0.930362 | 0.807371 | 0.458333 | 2 | 1.976027 | 0 | 0 | 7.452765 | 0.005326 | 0 | 0.686625 | 0 | 0 | 2 | 14 | 2 | 1 | 0 | 0.378245 | -5.849863 |
BKCLCCAXJXPQSI-UHFFFAOYSA-N | BKCLCCAXJXPQSI | O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccccc1 | geom_drugs | true | batch7 | -4.812428 | 0.207535 | 4.83672 | 3.663462 | 0.983866 | 1.023742 | 0.815341 | 0.671993 | 0.391304 | 0 | 2.119216 | 0 | 0 | 2.353315 | 0.698145 | 0 | 0.329367 | 0 | 0 | 6 | 13 | 2 | 1 | 0 | 0.119026 | -4.812428 |
BKCNBHKSEHFEMW-UHFFFAOYSA-N | BKCNBHKSEHFEMW | CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1O)C2=O | geom_drugs | true | batch7 | -6.50452 | 0.26098 | 3.83833 | 4.336767 | 1.540058 | 1.147584 | 1 | 0.945165 | 0.541667 | 1 | 2.042058 | 0 | 0.046054 | 5.152884 | 0 | 0.119492 | 0.728901 | 1 | 0.74014 | 7 | 18 | 3 | 1 | 0 | 0.14642 | -6.50452 |
BKQHNAPNAZAKMC-UHFFFAOYSA-N | BKQHNAPNAZAKMC | Cc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 | geom_drugs | true | batch7 | -4.743657 | 0.370624 | 2.533238 | 3.575878 | 1.853263 | 0.758824 | 0.987682 | 0.546344 | 0.705882 | 1 | 2.002161 | 0 | 0.04339 | 3.40749 | 0.403743 | 0.043859 | 0.491791 | 0 | 0 | 3 | 10 | 5 | 1 | 0.115167 | 0.143301 | -4.743657 |
BKSDVDFJEAAKPV-UHFFFAOYSA-N | BKSDVDFJEAAKPV | COc1cc2c(cc1OC)C(c1cccc(Cl)c1Cl)CC(=O)N2 | geom_drugs | true | batch7 | -5.513109 | 0.252609 | 3.966953 | 5.004158 | 2.292919 | 1.041893 | 1 | 0.971109 | 0.565217 | 0 | 2.290949 | 0 | 0 | 4.838951 | 0.530376 | 0 | 0.752369 | 0 | 0 | 8 | 19 | 3 | 3 | 0 | 0.214763 | -5.513109 |
BKZMRCCKRNYMKS-UHFFFAOYSA-N | BKZMRCCKRNYMKS | CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1 | geom_drugs | true | batch7 | -4.651919 | 0.222686 | 4.204008 | 4.983377 | 1.691701 | 1.023054 | 0.915046 | 0.745755 | 0.454545 | 1 | 1.745558 | 0 | 0.000392 | 7.261944 | 0 | 0.048513 | 0.510922 | 0 | 0 | 3 | 14 | 2 | 2 | 0 | 0.148098 | -4.651919 |
BLCZKTYVLGECAW-UHFFFAOYSA-N | BLCZKTYVLGECAW | Cc1ccc(-c2nc3ncccn3c2NC2CCCCC2)o1 | geom_drugs | true | batch7 | -4.975486 | 0.229314 | 3.858446 | 4.096666 | 1.316718 | 0.994409 | 0.892032 | 0.620106 | 0.5 | 0 | 2.18073 | 0 | 0 | 2.849019 | 0.693685 | 0 | 1 | 0 | 0 | 2 | 11 | 4 | 2 | 0 | 0.12507 | -4.975486 |
BLJHJUMEWLBWGM-UHFFFAOYSA-N | BLJHJUMEWLBWGM | O=c1cc(NCc2ccccc2)nc2n1CCCS2 | geom_drugs | true | batch7 | -6.804048 | 0.292258 | 1.139359 | 1.098067 | 2.931623 | 0.864487 | 1 | 1 | 0.842105 | 0 | 2.101033 | 0 | 0 | 1.530967 | 0.561932 | 0 | 1 | 1 | 0.532847 | 10 | 21 | 4 | 1 | 0 | 0.150625 | -6.804048 |
BLOFRAZGMUZIPH-UHFFFAOYSA-N | BLOFRAZGMUZIPH | Cc1ccc(C)c(NC(=S)NNc2ccc(F)cc2F)c1 | geom_drugs | true | batch7 | -5.761907 | 0.254275 | 1.494119 | 1.31933 | 2.605587 | 0.944659 | 1 | 0.992984 | 0.714286 | 1 | 1.972417 | 0 | 0 | 2.828332 | 0.429498 | 0 | 0.277366 | 1 | 0.988221 | 7 | 18 | 3 | 1 | 0 | 0.181308 | -5.761907 |
BLVNRNYSOFGQBE-UHFFFAOYSA-N | BLVNRNYSOFGQBE | CC(=O)OC1CC2(C)C(=O)CCC2C2CCc3cc(O)ccc3C12 | geom_drugs | true | batch7 | -4.287695 | 0.228768 | 5.271003 | 4.553953 | 0.677259 | 1.10552 | 0.901369 | 0.819517 | 0.416667 | 0 | 2.25483 | 0 | 0.006094 | 6.000637 | 0.68962 | 0.043303 | 0.63572 | 0 | 0 | 4 | 15 | 1 | 1 | 0.015 | 0.270749 | -4.287695 |
BLVYYAVHCIXTEX-UHFFFAOYSA-N | BLVYYAVHCIXTEX | O=C(c1ccc(F)cc1)N1CCN(c2ccccn2)CC1 | geom_drugs | true | batch7 | -6.179149 | 0.266387 | 1.571136 | 2.857966 | 2.535698 | 0.920774 | 1 | 1 | 0.809524 | 1 | 2.061569 | 0 | 0.013477 | 5.763658 | 0.225939 | 0.139385 | 1 | 0 | 0 | 7 | 26 | 3 | 1 | 0 | 0.183155 | -6.179149 |
BMDBFMHHKOMMNN-UHFFFAOYSA-N | BMDBFMHHKOMMNN | Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccccc32)s1 | geom_drugs | true | batch7 | -5.512785 | 0.25494 | 2.853852 | 4.097206 | 2.11435 | 0.941677 | 1 | 0.919222 | 0.666667 | 1 | 1.832898 | 0 | 0 | 5.090265 | 0.125491 | 0 | 0.591333 | 0 | 0 | 8 | 16 | 3 | 1 | 0 | 0.214224 | -5.512785 |
BMELRMVLLCJZEK-UHFFFAOYSA-O | BMELRMVLLCJZEK | COCCCN1CC[NH+](C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 | geom_drugs | true | batch7 | -4.255816 | 0.259515 | 3.87278 | 4.60889 | 1.749583 | 1.334624 | 1 | 1 | 0.481481 | 0 | 2.383411 | 0 | 0.021142 | 5.191982 | 0 | 0.114022 | 0.556177 | 0 | 0 | 10 | 28 | 3 | 2 | 0 | 0.12778 | -4.255816 |
BMEVZNWMKVXKOD-UHFFFAOYSA-N | BMEVZNWMKVXKOD | COc1ccc(CC(=O)Nc2cccc3c2CCCC3)cc1 | geom_drugs | true | batch7 | -5.359236 | 0.254057 | 1.568204 | 2.896449 | 2.857667 | 1.01881 | 1 | 1 | 0.681818 | 0 | 2.268918 | 0 | 0 | 2.458055 | 0.825584 | 0 | 1 | 0 | 0 | 4 | 22 | 3 | 2 | 0 | 0.132654 | -5.359236 |
BMFPTCJZPSYBKD-UHFFFAOYSA-N | BMFPTCJZPSYBKD | COC(=O)c1sccc1-c1ccc(C(N)=O)o1 | geom_drugs | true | batch7 | -4.670043 | 0.357225 | 3.396852 | 4.005436 | 1.754888 | 0.736172 | 0.893124 | 0.667924 | 0.647059 | 0 | 2.206845 | 0 | 0.003304 | 5.984572 | 0.293878 | 0.04592 | 0.741699 | 0 | 0 | 3 | 11 | 3 | 3 | 0.2253 | 0.149957 | -4.670043 |
BMRUUIFPMPTPJL-UHFFFAOYSA-N | BMRUUIFPMPTPJL | O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccccc1 | geom_drugs | true | batch7 | -3.887914 | 0.225761 | 5.173676 | 6.277824 | 2.796581 | 1.027068 | 0.88915 | 0.80171 | 0.363636 | 0 | 2.13007 | 0 | 0 | 8.260762 | 0 | 0 | 0.355785 | 0 | 0 | 1 | 18 | 1 | 0 | 0 | 0.287514 | -3.887914 |
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