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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
BNAIDYBVJVKVHN-UHFFFAOYSA-N | BNAIDYBVJVKVHN | Cc1cccc(NC(=S)NCCc2ccccc2)n1 | geom_drugs | true | batch7 | -4.960223 | 0.230251 | 3.883209 | 4.570653 | 2.161369 | 0.91157 | 0.908487 | 0.671993 | 0.526316 | 2 | 2.080259 | 0 | 0 | 4.985199 | 0 | 0 | 0.097215 | 0 | 0 | 7 | 13 | 2 | 1 | 0 | 0.187484 | -4.960223 |
BNCOSJBYOFDSSY-UHFFFAOYSA-N | BNCOSJBYOFDSSY | Cc1ccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c(C)c1 | geom_drugs | true | batch7 | -5.653494 | 0.280586 | 4.587616 | 5.814899 | 2.744627 | 1.192401 | 1 | 1 | 0.48 | 1 | 1.881841 | 0 | 0.09001 | 4.542319 | 0.418319 | 0.141227 | 0.559902 | 0 | 0 | 4 | 21 | 1 | 1 | 0 | 0.146044 | -5.653494 |
BNGGVBYWMGVDKV-UHFFFAOYSA-N | BNGGVBYWMGVDKV | CCn1c(NC(=O)C(C)C)c2ccccc2nc1=O | geom_drugs | true | batch7 | -4.489773 | 0.263243 | 4.823107 | 5.035182 | 0.851265 | 0.869505 | 0.893171 | 0.749823 | 0.473684 | 0 | 2.105747 | 0 | 0.0003 | 7.363857 | 0.239231 | 0.04582 | 0.450082 | 0 | 0 | 6 | 16 | 2 | 1 | 0.0266 | 0.180726 | -4.489773 |
BNNNWXDVDJMGKH-UHFFFAOYSA-N | BNNNWXDVDJMGKH | Cc1ccccc1OC(C)C(=O)Nc1cccnc1 | geom_drugs | true | batch7 | -5.783777 | 0.282059 | 2.641308 | 3.125841 | 1.750778 | 0.864889 | 1 | 1 | 0.684211 | 1 | 1.792162 | 0 | 0 | 3.585001 | 0.48569 | 0 | 0.579559 | 0 | 0 | 6 | 21 | 3 | 2 | 0 | 0.196637 | -5.783777 |
BNOIOQXAEDMXOI-UHFFFAOYSA-O | BNOIOQXAEDMXOI | Cc1cc(C)c2sc(N(CC[NH+](C)C)C(=O)c3c(F)cccc3F)nc2c1 | geom_drugs | true | batch7 | -5.123013 | 0.240331 | 3.879683 | 4.434229 | 1.533522 | 1.225462 | 1 | 0.971109 | 0.481481 | 1 | 1.826635 | 0 | 0.000661 | 7.494125 | 0 | 0.132793 | 0.315653 | 0 | 0 | 8 | 19 | 2 | 0 | 0 | 0.183224 | -5.123013 |
BNRFXWSJKVJVOF-UHFFFAOYSA-N | BNRFXWSJKVJVOF | O=C(CC(=O)c1ccccc1)Nc1ccccc1C(F)(F)F | geom_drugs | true | batch7 | -5.286078 | 0.277377 | 2.286946 | 3.481987 | 2.858529 | 0.912086 | 1 | 1 | 0.727273 | 0 | 2.235806 | 0 | 0.009808 | 2.398103 | 0.876632 | 0.011518 | 0.659034 | 0 | 0 | 2 | 19 | 3 | 1 | 0 | 0.123342 | -5.286078 |
BNRLEJDVPSLXNY-UHFFFAOYSA-N | BNRLEJDVPSLXNY | COc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1C | geom_drugs | true | batch7 | -4.958231 | 0.236568 | 3.873921 | 5.115582 | 2.760342 | 0.893247 | 0.827922 | 0.597015 | 0.5 | 0 | 2.202158 | 0 | 0 | 4.281773 | 0.436405 | 0 | 0.823366 | 0 | 0 | 3 | 11 | 2 | 0 | 0 | 0.15463 | -4.958231 |
BNTNXJBENZAGBR-VGOFMYFVSA-N | BNTNXJBENZAGBR | COC(=O)N/N=C(\C)c1ccc(OC(F)F)cc1 | geom_drugs | true | batch7 | -3.224114 | 0.309583 | 4.656605 | 4.409943 | 0.303885 | 0.778667 | 0.807097 | 0.546344 | 0.555556 | 0 | 2.385899 | 0 | 0.02093 | 4.018134 | 0.538158 | 0.024743 | 1 | 0 | 0 | 5 | 10 | 4 | 1 | 0 | 0.111463 | -3.224114 |
BNUZZYCUNSGQCG-UHFFFAOYSA-N | BNUZZYCUNSGQCG | O=C(NNC(=O)c1ccccc1F)c1cccc(Cl)c1 | geom_drugs | true | batch7 | -6.023522 | 0.29752 | 2.453967 | 3.577559 | 1.911582 | 0.854308 | 1 | 0.844244 | 0.7 | 0 | 2.225368 | 0 | 0 | 2.944218 | 0 | 0 | 0.49008 | 0 | 0 | 6 | 15 | 4 | 0 | 0 | 0.172176 | -6.023522 |
BODKIUXYWMOLCS-UHFFFAOYSA-N | BODKIUXYWMOLCS | Cc1nnc(SCCc2ccccc2)[nH]c1=O | geom_drugs | true | batch7 | -5.505973 | 0.355034 | 0.308503 | 1.433121 | 3.220993 | 0.789935 | 1 | 1 | 1 | 1 | 1.987494 | 0 | 0.056264 | 4.530419 | 0 | 0.175162 | 0.486879 | 0 | 0 | 9 | 19 | 4 | 1 | 0 | 0.154748 | -5.505973 |
BOKSTEVBDOXAQL-UHFFFAOYSA-O | BOKSTEVBDOXAQL | O=C(CC[NH+]1CCCC1)Nc1ccc(Br)cc1 | geom_drugs | true | batch7 | -5.534977 | 0.327654 | 0.594681 | 2.013074 | 3.23589 | 0.855312 | 1 | 1 | 0.823529 | 0 | 2.237067 | 0 | 0.068158 | 3.943631 | 0 | 0.156526 | 1 | 0 | 0 | 4 | 21 | 3 | 1 | 0 | 0.183342 | -5.534977 |
BOLLCEWTPUWGGF-UHFFFAOYSA-N | BOLLCEWTPUWGGF | COc1ccccc1NC(=S)N1CCn2cccc2C1c1cccnc1 | geom_drugs | true | batch7 | -4.073733 | 0.223819 | 5.092749 | 6.166725 | 2.132431 | 1.170007 | 0.89469 | 0.771698 | 0.384615 | 0 | 2.136919 | 0 | 0 | 6.564735 | 0 | 0 | 0.430038 | 0 | 0 | 3 | 15 | 2 | 1 | 0 | 0.243482 | -4.073733 |
BOLOBYUMAPYVRC-UHFFFAOYSA-N | BOLOBYUMAPYVRC | CCNC(=S)Nc1ccc(N2CCCCC2)cc1 | geom_drugs | true | batch7 | -5.293443 | 0.262655 | 0.602978 | 1.494207 | 3.018672 | 0.913061 | 1 | 1 | 0.833333 | 1 | 1.950484 | 0 | 0 | 3.346805 | 0.722899 | 0 | 0.241441 | 1 | 0.99855 | 7 | 22 | 3 | 3 | 0 | 0.35602 | -5.293443 |
BOPKXLLUZSPQTQ-UHFFFAOYSA-N | BOPKXLLUZSPQTQ | O=C(Nc1ccccc1F)c1ccc([N+](=O)[O-])s1 | geom_drugs | true | batch7 | -6.196118 | 0.391115 | 1.292805 | 2.737914 | 2.794932 | 0.741964 | 1 | 0.991767 | 0.833333 | 0 | 2.329922 | 0 | 0.029592 | 4.928805 | 0.338229 | 0.062471 | 0.869784 | 0 | 0 | 1 | 17 | 2 | 1 | 0.0816 | 0.130581 | -6.196118 |
BOSUEWCVNFFBGV-VAWYXSNFSA-N | BOSUEWCVNFFBGV | O=C(/C=C/c1ccccc1)NCCc1ccccc1 | geom_drugs | true | batch7 | -5.124964 | 0.265763 | 3.723924 | 3.914544 | 1.155558 | 0.890695 | 0.980717 | 0.919222 | 0.578947 | 1 | 2.034678 | 0 | 0 | 5.25618 | 0.255471 | 0 | 0.798614 | 0 | 0 | 4 | 17 | 1 | 1 | 0 | 0.150492 | -5.124964 |
BOVLTZKDXYNXHY-UHFFFAOYSA-N | BOVLTZKDXYNXHY | COc1ccc(CNC(=O)c2cccnc2)cc1 | geom_drugs | true | batch7 | -5.501836 | 0.326571 | 0.690405 | 1.441558 | 3.173637 | 0.807857 | 1 | 1 | 0.833333 | 0 | 2.244212 | 0 | 0 | 1.532489 | 0.72585 | 0 | 1 | 1 | 0.449581 | 8 | 21 | 3 | 2 | 0 | 0.151568 | -5.501836 |
BOXUNRJUJOQKBW-UHFFFAOYSA-N | BOXUNRJUJOQKBW | O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(Cl)cc1 | geom_drugs | true | batch7 | -5.274274 | 0.284798 | 4.503395 | 3.453676 | -0.087468 | 0.847398 | 0.893124 | 0.719811 | 0.55 | 0 | 2.29626 | 0 | 0.022646 | 2.756457 | 0 | 0.047576 | 0.635721 | 0 | 0 | 5 | 13 | 3 | 2 | 0 | 0.156401 | -5.274274 |
BPGIFUVAJFBCRK-UHFFFAOYSA-N | BPGIFUVAJFBCRK | Cc1ccc2cc(C)c(N3CCN(c4ccc(F)cc4)CC3)nc2c1 | geom_drugs | true | batch7 | -6.520336 | 0.251809 | 2.607474 | 3.59329 | 2.522818 | 1.126452 | 1 | 1 | 0.68 | 1 | 1.97298 | 0 | 0.025302 | 5.167362 | 0 | 0.133176 | 0.608147 | 0 | 0 | 5 | 28 | 3 | 1 | 0 | 0.151666 | -6.520336 |
BPGSZOAGSRWDLA-UHFFFAOYSA-N | BPGSZOAGSRWDLA | CCCCn1ccc(O)c(Cc2ccc(F)cc2)c1=O | geom_drugs | true | batch7 | -6.233644 | 0.259369 | 1.850865 | 2.960152 | 2.065576 | 0.924129 | 1 | 1 | 0.75 | 1 | 1.778606 | 0 | 0 | 4.272582 | 0 | 0 | 0.258053 | 0 | 0 | 7 | 25 | 3 | 2 | 0 | 0.142908 | -6.233644 |
BPHUVPJEWMUIOT-UHFFFAOYSA-N | BPHUVPJEWMUIOT | Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCCC2)c1C | geom_drugs | true | batch7 | -5.35597 | 0.254723 | 3.796937 | 4.019298 | 1.094661 | 1.132358 | 1 | 0.918006 | 0.541667 | 0 | 2.204056 | 0 | 0.009678 | 6.316688 | 0.468636 | 0.109764 | 0.313829 | 0 | 0 | 6 | 16 | 2 | 1 | 0 | 0.152838 | -5.35597 |
BPPRTGWYYZBLLN-UHFFFAOYSA-O | BPPRTGWYYZBLLN | O=C(C[NH+]1CCCCC1)c1ccc(OC(F)F)cc1 | geom_drugs | true | batch7 | -5.314471 | 0.298849 | 0.795884 | 1.270024 | 2.972252 | 0.874839 | 1 | 1 | 0.842105 | 0 | 2.32492 | 0 | 0.025604 | 1.43513 | 0.690947 | 0.055781 | 1 | 0 | 0 | 3 | 25 | 3 | 2 | 0 | 0.143261 | -5.314471 |
BPWGWGHGYGRHAL-OVCLIPMQSA-N | BPWGWGHGYGRHAL | CS/C(N)=N/N=C/c1c(O)ccc2ccccc12 | geom_drugs | true | batch7 | -4.806646 | 0.310158 | 3.227181 | 3.810704 | 1.744375 | 0.817118 | 1 | 0.620106 | 0.666667 | 1 | 1.728266 | 0 | 0 | 5.26605 | 0.077964 | 0 | 0.359727 | 0 | 0 | 2 | 11 | 4 | 2 | 0.182833 | 0.187716 | -4.806646 |
BQFLTNJXPSGZML-UHFFFAOYSA-N | BQFLTNJXPSGZML | O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccccn2)CC1 | geom_drugs | true | batch7 | -6.314105 | 0.251657 | 1.280103 | 1.973697 | 3.324875 | 1.081348 | 1 | 1 | 0.75 | 1 | 1.806803 | 0 | 0.023325 | 5.263244 | 0.290617 | 0.13522 | 0.07703 | 0 | 0 | 5 | 24 | 3 | 1 | 0 | 0.27418 | -6.314105 |
BQKRFMRTBJNUEP-UHFFFAOYSA-N | BQKRFMRTBJNUEP | O=C(NCc1cccnc1)c1csc2c1CCCC2 | geom_drugs | true | batch7 | -5.837355 | 0.274282 | 2.443647 | 3.817987 | 2.318792 | 0.88172 | 1 | 1 | 0.736842 | 1 | 2.057017 | 0 | 0 | 3.139567 | 0.528572 | 0 | 0.711393 | 0 | 0 | 2 | 20 | 3 | 1 | 0 | 0.151382 | -5.837355 |
BQNLHQMDPXDCJF-UHFFFAOYSA-N | BQNLHQMDPXDCJF | CC1CCC(CN2CCN=C2Nc2ccccc2)CC1 | geom_drugs | true | batch7 | -4.200923 | 0.275163 | 3.556204 | 4.375927 | 2.652393 | 0.992086 | 1 | 0.971109 | 0.65 | 0 | 2.35009 | 0 | 0.041325 | 3.806434 | 0.327065 | 0.045305 | 1 | 0 | 0 | 5 | 18 | 3 | 0 | 0 | 0.147127 | -4.200923 |
BQSANNDUURUIHN-UHFFFAOYSA-N | BQSANNDUURUIHN | O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(F)cc1 | geom_drugs | true | batch7 | -4.966807 | 0.201125 | 4.418975 | 5.223579 | 1.58517 | 1.083527 | 0.840068 | 0.69672 | 0.384615 | 1 | 1.900587 | 0 | 0 | 9.455291 | 0 | 0.011756 | 0.298019 | 0 | 0 | 1 | 13 | 2 | 1 | 0 | 0.154155 | -4.966807 |
BQUDRRHDBZVKPJ-UHFFFAOYSA-N | BQUDRRHDBZVKPJ | CCOC(=O)N1CCN(Cc2ccccc2F)CC1 | geom_drugs | true | batch7 | -5.892005 | 0.304265 | 2.569772 | 3.763761 | 2.62537 | 0.890781 | 1 | 1 | 0.736842 | 0 | 2.33203 | 0 | 0.052702 | 4.609863 | 0.337982 | 0.086624 | 1 | 0 | 0 | 1 | 26 | 2 | 1 | 0 | 0.156811 | -5.892005 |
BQZSWENGYNFBOL-UHFFFAOYSA-N | BQZSWENGYNFBOL | Cc1ccc(N=C(NO)c2cnccc2C(F)(F)F)c(C)c1 | geom_drugs | true | batch7 | -6.112618 | 0.266653 | 3.183714 | 4.374881 | 2.519518 | 0.932846 | 1 | 0.971109 | 0.545455 | 2 | 1.862279 | 0 | 0.043552 | 4.782341 | 0.468247 | 0.081443 | 0.84842 | 0 | 0 | 8 | 19 | 2 | 1 | 0 | 0.136114 | -6.112618 |
BQZVHVYRGYJIIM-VURMDHGXSA-N | BQZVHVYRGYJIIM | O=c1[nH]c(=S)[nH]c(O)c1/C=C1/C=c2ccccc2=N1 | geom_drugs | true | batch7 | -5.721004 | 0.342467 | 1.533499 | 2.922702 | 2.707442 | 0.786323 | 1 | 0.715743 | 0.789474 | 0 | 2.258954 | 0 | 0 | 1.374928 | 0.633778 | 0 | 0.793991 | 0 | 0 | 1 | 10 | 5 | 2 | 0.354 | 0.130466 | -5.721004 |
BRIUXVXTJDAITI-UHFFFAOYSA-N | BRIUXVXTJDAITI | Cn1c(N)c(C(=O)Nc2c(Cl)cccc2Cl)sc1=S | geom_drugs | true | batch7 | -6.465812 | 0.269809 | 1.756872 | 1.400316 | 2.505441 | 0.892674 | 1 | 0.916805 | 0.842105 | 1 | 2.053464 | 0 | 0 | 1.328139 | 0.760084 | 0 | 0.767281 | 0 | 0 | 2 | 13 | 4 | 3 | 0.000833 | 0.152213 | -6.465812 |
BRNDFZWNWNSMHC-WDIPEOLASA-N | BRNDFZWNWNSMHC | CC(=O)N1C(c2ccccc2O)C[C@]2(C)CC(=O)NC12 | geom_drugs | true | batch7 | -6.731538 | 0.266355 | 4.050869 | 5.002026 | 2.132535 | 0.901993 | 1 | 0.92329 | 0.6 | 1 | 1.548899 | 0 | 0 | 6.307491 | 0 | 0 | 0.849521 | 0 | 0 | 4 | 19 | 3 | 1 | 0.0964 | 0.28477 | -6.731538 |
BRZWUEDKXGVXDV-UHFFFAOYSA-N | BRZWUEDKXGVXDV | Cc1cccc(CNC(=O)c2ccccc2N)c1 | geom_drugs | true | batch7 | -5.586024 | 0.311031 | 1.275594 | 2.777289 | 2.855375 | 0.831111 | 1 | 1 | 0.888889 | 0 | 2.106061 | 0 | 0 | 3.564235 | 0 | 0 | 0.59533 | 0 | 0 | 6 | 22 | 3 | 2 | 0 | 0.163678 | -5.586024 |
BSDWGNRHMVNAMC-UHFFFAOYSA-N | BSDWGNRHMVNAMC | CC(=O)c1cccc(NC(=O)N2CCCc3ccccc32)c1 | geom_drugs | true | batch7 | -5.209352 | 0.250305 | 4.01318 | 4.991269 | 2.790895 | 0.980846 | 1 | 0.84546 | 0.545455 | 1 | 1.914608 | 0 | 0.005199 | 5.529807 | 0.135647 | 0.040392 | 0.630535 | 0 | 0 | 3 | 16 | 3 | 0 | 0 | 0.231797 | -5.209352 |
BSIXKFWZOQKKGU-UHFFFAOYSA-O | BSIXKFWZOQKKGU | CC12CCC3C(CCC4[NH+](CCO)CCC34C)C1CCC2O | geom_drugs | true | batch7 | -7.063719 | 0.295588 | 1.102434 | 2.646206 | 2.869112 | 1.143914 | 1 | 1 | 0.727273 | 1 | 1.947315 | 0 | 0.122908 | 2.977696 | 0.378649 | 0.124436 | 0.388607 | 0 | 0 | 11 | 38 | 1 | 2 | 0 | 0.116336 | -7.063719 |
BSOGYCPJWMOCCD-GXDHUFHOSA-N | BSOGYCPJWMOCCD | C/C(=N\O)C(=O)OC1CC(C)CCC1C(C)C | geom_drugs | true | batch7 | -4.607201 | 0.279968 | 2.030921 | 3.241249 | 2.479619 | 0.881979 | 1 | 1 | 0.823529 | 1 | 2.019391 | 0 | 0.012881 | 0.332161 | 0.982716 | 0.100669 | 1 | 0 | 0 | 8 | 24 | 4 | 2 | 0 | 0.262383 | -4.607201 |
BSSCDFKRFPVMJQ-UHFFFAOYSA-N | BSSCDFKRFPVMJQ | N#Cc1ccsc1NC(=O)CN1CCCCCC1 | geom_drugs | true | batch7 | -5.054863 | 0.344856 | 0.803186 | 2.433141 | 3.004232 | 0.868272 | 1 | 1 | 0.888889 | 0 | 2.206846 | 0 | 0.121 | 2.95157 | 0.625384 | 0.122881 | 1 | 0 | 0 | 5 | 20 | 4 | 2 | 0 | 0.169281 | -5.054863 |
BSSGOMQVTAQGKE-UHFFFAOYSA-N | BSSGOMQVTAQGKE | CCCCc1nc2n[nH]c(N)c2c2c1CCCC2 | geom_drugs | true | batch7 | -3.662416 | 0.288263 | 3.539264 | 4.010972 | 1.376632 | 0.855627 | 0.965794 | 0.641981 | 0.666667 | 0 | 2.238671 | 0 | 0 | 1.545583 | 0.51589 | 0 | 1 | 0 | 0 | 5 | 10 | 4 | 1 | 0.1265 | 0.229569 | -3.662416 |
BTDUFIHQHCMDDJ-UHFFFAOYSA-N | BTDUFIHQHCMDDJ | CCOc1ncccc1C(=O)Nc1ccc(F)c(Cl)c1 | geom_drugs | true | batch7 | -5.188791 | 0.248152 | 3.713707 | 3.880379 | 0.910664 | 0.870767 | 0.875741 | 0.732393 | 0.55 | 1 | 2.058427 | 0 | 0 | 4.520715 | 0.353842 | 0 | 0.742535 | 0 | 0 | 4 | 12 | 2 | 2 | 0 | 0.151359 | -5.188791 |
BTESNTZLMUIWKG-UHFFFAOYSA-N | BTESNTZLMUIWKG | CCOc1ccccc1NC(=O)N1CCCc2ccccc21 | geom_drugs | true | batch7 | -5.147157 | 0.25388 | 2.790094 | 4.188149 | 2.540721 | 1.001921 | 1 | 1 | 0.681818 | 1 | 2.048718 | 0 | 0.018577 | 3.875668 | 0 | 0.041646 | 0.637951 | 0 | 0 | 7 | 21 | 4 | 1 | 0 | 0.233798 | -5.147157 |
BTFHLQRNAMSNLC-UHFFFAOYSA-O | BTFHLQRNAMSNLC | C#CC[NH+](C)CCCOc1ccc(Cl)cc1Cl | geom_drugs | true | batch7 | -2.988211 | 0.294884 | 0.301626 | 1.966955 | 3.164084 | 0.877477 | 1 | 1 | 1 | 0 | 2.169054 | 0 | 0.019434 | 5.401968 | 0.265081 | 0.130628 | 0.271387 | 0 | 0 | 8 | 29 | 2 | 2 | 0 | 0.265215 | -2.988211 |
BTIQROIQLIVGNC-GZTJUZNOSA-N | BTIQROIQLIVGNC | O=C(Cc1ccc(Cl)cc1)N/N=C/c1ccccc1 | geom_drugs | true | batch7 | -5.276986 | 0.28896 | 1.915113 | 3.161316 | 2.298334 | 0.871312 | 1 | 1 | 0.736842 | 0 | 2.29055 | 0 | 0 | 3.510531 | 0 | 0 | 0.276489 | 0 | 0 | 1 | 18 | 3 | 0 | 0 | 0.161185 | -5.276986 |
BTOJYCTUJJHANF-WMLDXEAASA-N | BTOJYCTUJJHANF | CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C | geom_drugs | true | batch7 | -6.059154 | 0.256322 | 1.268373 | 2.807433 | 2.689982 | 1.056086 | 1 | 1 | 0.85 | 0 | 2.236674 | 0 | 0.009681 | 4.89861 | 0.144778 | 0.039832 | 0.37367 | 0 | 0 | 6 | 31 | 2 | 2 | 0 | 0.179057 | -6.059154 |
BTWXNZQCFPKMKW-UHFFFAOYSA-N | BTWXNZQCFPKMKW | CN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 | geom_drugs | true | batch7 | -5.851565 | 0.267912 | 1.563913 | 3.194354 | 2.781492 | 1.000631 | 1 | 1 | 0.714286 | 0 | 2.226941 | 0 | 0.027251 | 5.156562 | 0.184554 | 0.141923 | 0.897628 | 0 | 0 | 4 | 24 | 2 | 2 | 0 | 0.118027 | -5.851565 |
BUBDJPVDFJRANO-UHFFFAOYSA-N | BUBDJPVDFJRANO | Cc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1 | geom_drugs | true | batch7 | -6.072593 | 0.304173 | 0.480604 | 1.627557 | 3.288414 | 0.842437 | 1 | 1 | 0.888889 | 0 | 2.20345 | 0 | 0 | 1.917921 | 0.281634 | 0 | 0.836126 | 0 | 0 | 8 | 21 | 4 | 1 | 0.0864 | 0.204975 | -6.072593 |
BUHPYKNWOVNUMS-UHFFFAOYSA-N | BUHPYKNWOVNUMS | CC(=NC1CCCCC1)C1=C(O)c2ccccc2C1=O | geom_drugs | true | batch7 | -5.496671 | 0.270414 | 0.9243 | 2.426244 | 2.832094 | 0.920459 | 1 | 1 | 0.85 | 0 | 2.224437 | 0 | 0 | 1.998557 | 0.207615 | 0 | 0.816414 | 0 | 0 | 2 | 22 | 3 | 2 | 0 | 0.14804 | -5.496671 |
BUJFKTQPZUHBDL-UHFFFAOYSA-N | BUJFKTQPZUHBDL | Cc1c(C(=O)CN2CCOCC2)[nH]c2ccccc12 | geom_drugs | true | batch7 | -5.540828 | 0.277748 | 2.633237 | 3.746157 | 2.277026 | 0.873921 | 1 | 1 | 0.736842 | 1 | 1.809232 | 0 | 0 | 3.059141 | 0 | 0 | 0.607166 | 0 | 0 | 3 | 23 | 4 | 2 | 0 | 0.148822 | -5.540828 |
BUKQZJZSLPYEOY-UHFFFAOYSA-N | BUKQZJZSLPYEOY | COC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12 | geom_drugs | true | batch7 | -4.614674 | 0.224182 | 4.824018 | 4.201206 | 1.529329 | 0.973419 | 0.859137 | 0.797642 | 0.409091 | 0 | 2.252456 | 0 | 0.000837 | 7.213569 | 0.417181 | 0.04696 | 0.320325 | 0 | 0 | 3 | 16 | 1 | 1 | 0 | 0.124127 | -4.614674 |
BUMSXNJATSOSKX-UHFFFAOYSA-N | BUMSXNJATSOSKX | Fc1ccc(CNC(=S)NCc2cccc(Cl)c2)cc1 | geom_drugs | true | batch7 | -6.028911 | 0.26492 | 1.815951 | 2.939898 | 2.999043 | 0.941763 | 1 | 0.943949 | 0.7 | 0 | 2.159361 | 0 | 0 | 2.979038 | 0.57202 | 0 | 1 | 0 | 0 | 4 | 17 | 2 | 2 | 0 | 0.210086 | -6.028911 |
BUSKJINUTRECTE-UHFFFAOYSA-N | BUSKJINUTRECTE | Fc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1 | geom_drugs | true | batch7 | -5.938121 | 0.248356 | 0.894338 | 2.352492 | 3.143695 | 0.978007 | 1 | 1 | 0.714286 | 1 | 2.038371 | 0 | 0 | 3.866623 | 0 | 0 | 0.405337 | 0 | 0 | 2 | 24 | 2 | 2 | 0 | 0.157513 | -5.938121 |
BUTKNTYVLIJWGY-UHFFFAOYSA-N | BUTKNTYVLIJWGY | CC(C)c1ccc(NC(=S)NN2C(C)CCCC2C)cc1 | geom_drugs | true | batch7 | -5.807631 | 0.250606 | 2.788081 | 3.993804 | 2.006782 | 1.094337 | 1 | 1 | 0.619048 | 1 | 2.032849 | 0 | 0.021622 | 5.828788 | 0.322353 | 0.121672 | 1 | 0 | 0 | 9 | 21 | 2 | 1 | 0 | 0.195258 | -5.807631 |
BUWMQTXKECMREG-UHFFFAOYSA-N | BUWMQTXKECMREG | CSc1n[nH]c2nc3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3 | geom_drugs | true | batch7 | -5.679668 | 0.240628 | 3.834958 | 4.621179 | 1.771222 | 1.109305 | 1 | 0.594163 | 0.52 | 1 | 1.62315 | 0 | 0 | 3.616791 | 0 | 0 | 0.737427 | 0 | 0 | 2 | 9 | 5 | 1 | 0.050833 | 0.22016 | -5.679668 |
BUXYALCOOWVWNX-UHFFFAOYSA-O | BUXYALCOOWVWNX | CC(C)c1ccccc1OCCC[NH+]1CCCC1 | geom_drugs | true | batch7 | -5.553928 | 0.32355 | 0.42686 | 1.47222 | 3.244039 | 0.949677 | 1 | 1 | 0.888889 | 0 | 2.179848 | 0 | 0.134084 | 3.430976 | 0.803199 | 0.135884 | 0.159067 | 0 | 0 | 15 | 34 | 2 | 2 | 0 | 0.171485 | -5.553928 |
BUYAWYMBNCMSQU-UHFFFAOYSA-N | BUYAWYMBNCMSQU | CC1Cc2ccccc2N1C(=O)CNc1ccccc1N1CCCCC1 | geom_drugs | true | batch7 | -6.084379 | 0.271033 | 2.542738 | 3.041565 | 1.851778 | 1.219269 | 1 | 1 | 0.692308 | 1 | 1.965735 | 0 | 0.068873 | 4.173952 | 0.615473 | 0.087305 | 1 | 0 | 0 | 10 | 26 | 4 | 3 | 0 | 0.161013 | -6.084379 |
BVHKWCWVXKXUEM-UHFFFAOYSA-N | BVHKWCWVXKXUEM | COc1cccc(NC(=S)NCc2ccc(F)cc2)c1 | geom_drugs | true | batch7 | -5.459617 | 0.251038 | 3.616049 | 3.321599 | 0.795579 | 0.918337 | 1 | 0.771698 | 0.6 | 2 | 1.926932 | 0 | 0 | 4.281418 | 0.37915 | 0 | 0.633831 | 0 | 0 | 4 | 15 | 3 | 3 | 0 | 0.209114 | -5.459617 |
BVNPGFWERSPEDX-UHFFFAOYSA-N | BVNPGFWERSPEDX | CCCCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2 | geom_drugs | true | batch7 | -4.470731 | 0.204454 | 5.12197 | 4.701487 | 0.397414 | 0.945806 | 0.80171 | 0.80171 | 0.368421 | 1 | 1.797423 | 0 | 0 | 5.905391 | 0.44891 | 0 | 0.773226 | 0 | 0 | 6 | 18 | 0 | 1 | 0 | 0.169049 | -4.470731 |
BVWSRRSKGKWSCW-UHFFFAOYSA-N | BVWSRRSKGKWSCW | CC(=O)C1=C(O)C(=O)N(CO)C1c1ccccc1F | geom_drugs | true | batch7 | -3.561396 | 0.203563 | 5.413568 | 4.443191 | 1.218414 | 0.807283 | 0.546344 | 0.546344 | 0.315789 | 1 | 1.825277 | 0 | 0 | 6.47317 | 0.747624 | 0 | 0.493343 | 1 | 0.924907 | 4 | 10 | 0 | 2 | 0 | 0.135161 | -3.561396 |
BVZMDKSFUGHPNM-RWPDHJIBSA-N | BVZMDKSFUGHPNM | O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccccc3C#Cc3ccccc3)N3CCC[C@@]123 | geom_drugs | true | batch7 | -5.488843 | 0.301624 | 4.464915 | 3.114116 | 0.067283 | 1.467068 | 1 | 1 | 0.454545 | 1 | 1.759178 | 0 | 0.136942 | 3.08232 | 0.763685 | 0.137417 | 1 | 0 | 0 | 12 | 23 | 3 | 2 | 0 | 0.17276 | -5.488843 |
BWKCZJDCSQCOME-UHFFFAOYSA-O | BWKCZJDCSQCOME | CC(C)[NH+](CC#CCC1(O)c2ccccc2-c2ccccc21)C(C)C | geom_drugs | true | batch7 | -5.466525 | 0.280356 | 3.392396 | 4.22599 | 1.955504 | 1.226323 | 1 | 1 | 0.56 | 1 | 1.95882 | 0 | 0.089607 | 2.888003 | 0.030057 | 0.091815 | 0.39102 | 1 | 0.31718 | 15 | 32 | 1 | 2 | 0 | 0.288336 | -5.466525 |
BWKMCBHQMAOJNE-UHFFFAOYSA-N | BWKMCBHQMAOJNE | CSc1nc(-c2ccccc2)nc(N)c1C(C)=O | geom_drugs | true | batch7 | -6.001989 | 0.284779 | 3.274674 | 2.578288 | 1.951414 | 0.823914 | 0.916564 | 0.793573 | 0.611111 | 1 | 1.700732 | 0 | 0 | 5.799135 | 0.659556 | 0 | 0.290236 | 0 | 0 | 3 | 14 | 2 | 1 | 0.073917 | 0.140844 | -6.001989 |
BWOCXLAXFBKTPK-UHFFFAOYSA-N | BWOCXLAXFBKTPK | COc1cccc(C(C)NC(=O)Cc2cccs2)c1 | geom_drugs | true | batch7 | -5.478085 | 0.26301 | 3.741094 | 4.425899 | 2.921966 | 0.911943 | 1 | 0.949234 | 0.578947 | 1 | 2.041954 | 0 | 0 | 6.382381 | 0.112635 | 0 | 0.505356 | 0 | 0 | 5 | 20 | 2 | 1 | 0 | 0.173862 | -5.478085 |
BWTWXNBEZDZJCL-UHFFFAOYSA-O | BWTWXNBEZDZJCL | CC[NH+](CC)CCOC(=O)c1cccc(Cl)c1 | geom_drugs | true | batch7 | -5.698221 | 0.308761 | 0.181256 | 1.735394 | 3.312056 | 0.865606 | 1 | 1 | 1 | 0 | 2.200367 | 0 | 0.037903 | 3.138402 | 0 | 0.075877 | 0.42509 | 0 | 0 | 3 | 28 | 3 | 2 | 0 | 0.151809 | -5.698221 |
BWUKTKIATRPNJO-UHFFFAOYSA-N | BWUKTKIATRPNJO | CC1(C)OC(=O)N(CCc2ccccc2)C1(C)O | geom_drugs | true | batch7 | -6.131564 | 0.294486 | 1.962915 | 3.296332 | 2.610012 | 0.859642 | 1 | 1 | 0.888889 | 1 | 1.97104 | 0 | 0.021721 | 3.699629 | 0 | 0.046239 | 0.344441 | 0 | 0 | 6 | 24 | 3 | 1 | 0 | 0.191494 | -6.131564 |
BWUNJZSZVJYEMM-UHFFFAOYSA-N | BWUNJZSZVJYEMM | CC(NC(=O)c1cccs1)c1n[nH]c(=S)n1C | geom_drugs | true | batch7 | -4.229242 | 0.323168 | 3.134092 | 4.038437 | 2.404722 | 0.79871 | 1 | 0.624175 | 0.705882 | 1 | 1.935269 | 0 | 0 | 5.237271 | 0.230667 | 0 | 0.140586 | 0 | 0 | 5 | 13 | 5 | 3 | 0.045167 | 0.180814 | -4.229242 |
BWVDIUIHSLJHAV-UHFFFAOYSA-N | BWVDIUIHSLJHAV | Fc1ccccc1CNC(=S)NCc1ccc(Cl)cc1 | geom_drugs | true | batch7 | -6.12633 | 0.266051 | 2.349786 | 3.187354 | 2.224906 | 0.936918 | 1 | 1 | 0.75 | 0 | 2.337315 | 0 | 0 | 3.37753 | 0 | 0 | 0.761182 | 0 | 0 | 4 | 20 | 2 | 1 | 0 | 0.301106 | -6.12633 |
BWWWGDFIGWAUCM-UHFFFAOYSA-N | BWWWGDFIGWAUCM | COC(=O)c1sccc1NC(=S)N1CC(C)CC(C)C1 | geom_drugs | true | batch7 | -5.026235 | 0.255968 | 4.317651 | 5.32386 | 2.532071 | 0.998079 | 1 | 0.953303 | 0.5 | 0 | 2.100466 | 0 | 0.000127 | 7.77262 | 0.136941 | 0.047173 | 0.301135 | 0 | 0 | 7 | 21 | 1 | 0 | 0 | 0.182158 | -5.026235 |
BXADJNIIBGBHMZ-UHFFFAOYSA-N | BXADJNIIBGBHMZ | S=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1Cc1ccco1 | geom_drugs | true | batch7 | -5.827839 | 0.254364 | 3.241509 | 2.361095 | 1.394611 | 1.014882 | 1 | 1 | 0.590909 | 0 | 2.303087 | 0 | 0 | 4.453191 | 0.730642 | 0 | 0.502199 | 0 | 0 | 8 | 26 | 2 | 0 | 0 | 0.136607 | -5.827839 |
BXDJGNOSYSCKOH-UHFFFAOYSA-N | BXDJGNOSYSCKOH | Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccco3)C2)cc1 | geom_drugs | true | batch7 | -4.719249 | 0.240157 | 3.843667 | 2.508602 | 1.104089 | 1.167254 | 1 | 0.997052 | 0.461538 | 1 | 2.008151 | 0 | 0 | 4.310707 | 0.81922 | 0 | 0.24078 | 1 | 0.962412 | 10 | 20 | 2 | 2 | 0 | 0.230884 | -4.719249 |
BXGYOPKWZSTSLD-UHFFFAOYSA-N | BXGYOPKWZSTSLD | O=C1CNC(=S)N1CCc1ccc(O)c(O)c1 | geom_drugs | true | batch7 | -7.187365 | 0.349913 | 0.256294 | 1.989564 | 3.280844 | 0.764129 | 1 | 1 | 1 | 1 | 2.004856 | 0 | 0 | 4.006439 | 0.375998 | 0 | 0.479238 | 1 | 0.693314 | 7 | 19 | 5 | 3 | 0.213333 | 0.177213 | -7.187365 |
BXMJFCPTYHVVNV-UHFFFAOYSA-N | BXMJFCPTYHVVNV | COc1ccc(Nc2cc(Cl)nc(N)n2)cc1 | geom_drugs | true | batch7 | -6.29962 | 0.345542 | 2.404145 | 3.746318 | 2.473938 | 0.757133 | 1 | 0.84546 | 0.764706 | 2 | 1.86153 | 0 | 0 | 5.573443 | 0.263552 | 0 | 0.618097 | 0 | 0 | 4 | 16 | 4 | 3 | 0.174133 | 0.14975 | -6.29962 |
BXSHJRBAPNPSRA-UHFFFAOYSA-N | BXSHJRBAPNPSRA | O=S1(=O)N=C2CCCCCN2C(c2ccc(Cl)cc2)N1 | geom_drugs | true | batch7 | -4.769357 | 0.282013 | 4.106161 | 3.004727 | 0.842011 | 0.926022 | 0.976589 | 0.827654 | 0.45 | 1 | 1.73142 | 0 | 0.064489 | 4.298549 | 0.292006 | 0.174398 | 0.422938 | 0 | 0 | 9 | 19 | 2 | 1 | 0.0118 | 0.191277 | -4.769357 |
BXYINYBUTMVQPS-UHFFFAOYSA-N | BXYINYBUTMVQPS | Cc1cc(N2CCOCC2)nc(-c2ccccc2O)n1 | geom_drugs | true | batch7 | -5.258891 | 0.273917 | 3.60964 | 4.322289 | 1.907836 | 0.890151 | 0.972473 | 0.76763 | 0.6 | 0 | 2.185382 | 0 | 0 | 4.289886 | 0.165821 | 0 | 0.970913 | 0 | 0 | 3 | 13 | 3 | 1 | 0 | 0.114531 | -5.258891 |
BYBSIIMIZTXOTQ-UHFFFAOYSA-N | BYBSIIMIZTXOTQ | COc1ccc(C)cc1NC(=O)C(=O)N1CCCC1 | geom_drugs | true | batch7 | -5.364811 | 0.294601 | 1.935405 | 3.284927 | 2.557281 | 0.878222 | 1 | 0.897347 | 0.736842 | 0 | 2.287196 | 0 | 0.019542 | 2.320904 | 0 | 0.047413 | 0.802121 | 0 | 0 | 5 | 18 | 5 | 3 | 0 | 0.191074 | -5.364811 |
BYCMJLUWFHDODS-UHFFFAOYSA-N | BYCMJLUWFHDODS | C=CCOc1ccc(CNc2nccs2)cc1 | geom_drugs | true | batch7 | -3.172255 | 0.32851 | 1.34122 | 2.880714 | 2.380539 | 0.805133 | 1 | 1 | 0.882353 | 0 | 2.273913 | 0 | 0 | 4.598589 | 0.406095 | 0 | 0.84406 | 0 | 0 | 5 | 23 | 3 | 2 | 0 | 0.179238 | -3.172255 |
BYJKSFBUNCJUOY-UHFFFAOYSA-N | BYJKSFBUNCJUOY | COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1 | geom_drugs | true | batch7 | -5.941128 | 0.29424 | 1.743642 | 1.401468 | 2.803972 | 0.860559 | 1 | 0.992984 | 0.789474 | 0 | 2.310539 | 0 | 0 | 3.352126 | 0.338134 | 0 | 0.313297 | 0 | 0 | 6 | 18 | 4 | 2 | 0 | 0.202704 | -5.941128 |
BYSZARZHVKVRGF-UHFFFAOYSA-O | BYSZARZHVKVRGF | Fc1ccc(OCCCC[NH+]2CCOCC2)cc1 | geom_drugs | true | batch7 | -5.262167 | 0.340523 | 1.236245 | 0.953631 | 2.426732 | 0.880688 | 1 | 1 | 0.722222 | 0 | 2.223847 | 0 | 0.12399 | 2.731909 | 0.892579 | 0.130972 | 1 | 0 | 0 | 9 | 26 | 2 | 2 | 0 | 0.153641 | -5.262167 |
BYZMKNREIRLNCQ-UHFFFAOYSA-N | BYZMKNREIRLNCQ | CCc1sc(C(=O)Nc2ncccc2O)cc1C | geom_drugs | true | batch7 | -5.305659 | 0.307373 | 0.593064 | 2.197619 | 3.07592 | 0.821276 | 1 | 0.863266 | 0.888889 | 1 | 2.011742 | 0 | 0 | 3.133842 | 0.579871 | 0 | 0.225485 | 0 | 0 | 3 | 13 | 4 | 2 | 0.037 | 0.129351 | -5.305659 |
BZWUEJYBGRFDLO-UHFFFAOYSA-O | BZWUEJYBGRFDLO | Cc1ccccc1-c1nnc(C[NH+]2CCC(C)CC2)o1 | geom_drugs | true | batch7 | -5.432841 | 0.274519 | 2.674692 | 3.925691 | 2.052789 | 0.959541 | 1 | 0.945165 | 0.7 | 0 | 2.246452 | 0 | 0.029355 | 4.992111 | 0.269664 | 0.131044 | 0.75185 | 0 | 0 | 6 | 17 | 4 | 2 | 0 | 0.153254 | -5.432841 |
BZZCYJLFNYBIEG-MDWZMJQESA-N | BZZCYJLFNYBIEG | O=C1N/C(=C/c2cccs2)C(=O)N1Cc1ccccc1F | geom_drugs | true | batch7 | -7.018415 | 0.289426 | 1.354779 | 2.965487 | 2.806276 | 0.889978 | 1 | 1 | 0.857143 | 0 | 2.190279 | 0 | 0.019019 | 2.386144 | 0.059117 | 0.044888 | 0.704838 | 0 | 0 | 5 | 22 | 4 | 1 | 0 | 0.131343 | -7.018415 |
CACLSACREDIJKA-UHFFFAOYSA-N | CACLSACREDIJKA | Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2)c1C | geom_drugs | true | batch7 | -5.880609 | 0.285139 | 2.509048 | 2.186124 | 2.843116 | 1.02162 | 1 | 1 | 0.636364 | 0 | 2.253081 | 0 | 0.069532 | 4.117666 | 0.330788 | 0.085825 | 0.464673 | 0 | 0 | 7 | 22 | 4 | 1 | 0 | 0.172166 | -5.880609 |
CAIABYZABFPZGO-UHFFFAOYSA-N | CAIABYZABFPZGO | COc1cc(NC(=S)N2CCOCC2)c(OC)cc1Cl | geom_drugs | true | batch7 | -5.136044 | 0.238501 | 4.134373 | 4.093922 | 0.820293 | 0.962294 | 0.950718 | 0.807371 | 0.55 | 1 | 1.957397 | 0 | 0 | 5.761435 | 0.353719 | 0 | 0.776101 | 0 | 0 | 7 | 14 | 2 | 4 | 0 | 0.161049 | -5.136044 |
CAJFYOWOWWVUCI-UHFFFAOYSA-N | CAJFYOWOWWVUCI | Cc1ccc2[nH]c(C)c(CC(=O)NCc3ccccc3)c2c1 | geom_drugs | true | batch7 | -5.837873 | 0.234254 | 4.25652 | 5.442545 | 2.802975 | 1.016258 | 1 | 0.919222 | 0.5 | 2 | 1.885209 | 0 | 0 | 6.775072 | 0.069852 | 0 | 0.433504 | 0 | 0 | 5 | 17 | 1 | 1 | 0 | 0.181328 | -5.837873 |
CAQCNYSPSPSZGX-UHFFFAOYSA-N | CAQCNYSPSPSZGX | CCCN(CCC)c1nc2ccccc2[nH]c1=O | geom_drugs | true | batch7 | -6.795362 | 0.295756 | 2.064992 | 1.526982 | 2.325632 | 0.86119 | 1 | 1 | 0.833333 | 1 | 2.08796 | 0 | 0.026309 | 1.20057 | 0.828815 | 0.071473 | 1 | 0 | 0 | 8 | 25 | 4 | 1 | 0 | 0.115089 | -6.795362 |
CAUMIYXIJPXECZ-UHFFFAOYSA-N | CAUMIYXIJPXECZ | O=C(CN1CCCC1)Nc1ccccc1Sc1ccccc1 | geom_drugs | true | batch7 | -6.134598 | 0.25512 | 3.261363 | 3.793791 | 2.085118 | 1.042007 | 1 | 1 | 0.636364 | 1 | 2.035682 | 0 | 0.027815 | 5.623886 | 0.433668 | 0.120828 | 1 | 0 | 0 | 4 | 20 | 1 | 2 | 0 | 0.291932 | -6.134598 |
CAWSVFVFDPTCOZ-UHFFFAOYSA-N | CAWSVFVFDPTCOZ | COc1cc2c(cc1OC)CN(Cc1ccccc1)CC2 | geom_drugs | true | batch7 | -5.683761 | 0.277202 | 4.028161 | 5.07905 | 2.569932 | 0.986265 | 1 | 1 | 0.52381 | 0 | 2.21758 | 0 | 0.044309 | 4.67229 | 0 | 0.152359 | 0.79239 | 0 | 0 | 5 | 20 | 1 | 1 | 0 | 0.142872 | -5.683761 |
CBLVOFHIHMDDAP-UHFFFAOYSA-N | CBLVOFHIHMDDAP | CCC1Sc2ccccc2N(CC(=O)NC2CC2)C1=O | geom_drugs | true | batch7 | -4.393197 | 0.243979 | 4.137507 | 4.279382 | 1.049731 | 0.944516 | 0.958689 | 0.697937 | 0.55 | 1 | 2.074189 | 0 | 0 | 5.253727 | 0.1343 | 0 | 0.692321 | 0 | 0 | 4 | 13 | 4 | 2 | 0 | 0.208094 | -4.393197 |
CBUXLBWPDJERIO-UHFFFAOYSA-N | CBUXLBWPDJERIO | Cc1ccc(C(c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)cc1 | geom_drugs | true | batch7 | -4.203504 | 0.27063 | 3.979693 | 4.446443 | 1.533402 | 1.266523 | 1 | 1 | 0.481481 | 0 | 2.268402 | 0 | 0.045823 | 4.422169 | 0 | 0.133133 | 0.345015 | 0 | 0 | 6 | 23 | 1 | 1 | 0 | 0.29515 | -4.203504 |
CBXSUSDOVAZMAR-MDWZMJQESA-N | CBXSUSDOVAZMAR | O=C1N/C(=C/c2cccs2)C(=O)N1Cc1ccc(F)cc1 | geom_drugs | true | batch7 | -6.439786 | 0.289907 | 1.065201 | 2.42224 | 2.859219 | 0.891871 | 1 | 1 | 0.761905 | 0 | 2.214479 | 0 | 0.021746 | 3.516763 | 0 | 0.044596 | 0.483339 | 0 | 0 | 2 | 19 | 4 | 1 | 0 | 0.169833 | -6.439786 |
CCASEKSAASJWGD-UHFFFAOYSA-N | CCASEKSAASJWGD | CC(=O)c1cccc(NC(=O)Nc2cccs2)c1 | geom_drugs | true | batch7 | -5.494714 | 0.309651 | 3.281633 | 4.249875 | 2.661531 | 0.807627 | 1 | 0.84546 | 0.666667 | 2 | 1.869547 | 0 | 0.006484 | 5.402867 | 0.166874 | 0.043623 | 0.742321 | 0 | 0 | 3 | 15 | 3 | 1 | 0 | 0.139189 | -5.494714 |
CCASRPVWNMDLJA-OQLLNIDSSA-N | CCASRPVWNMDLJA | Cc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1 | geom_drugs | true | batch7 | -5.177681 | 0.298931 | 2.294586 | 1.847056 | 2.893264 | 0.834495 | 1 | 0.819517 | 0.666667 | 1 | 1.866612 | 0 | 0 | 3.944814 | 0.544231 | 0 | 0.74507 | 0 | 0 | 7 | 14 | 3 | 0 | 0 | 0.118594 | -5.177681 |
CCBAQQBNNVZHPG-RBCZPYDQSA-N | CCBAQQBNNVZHPG | N=C1S/C(=C\c2ccccc2F)C(=O)N1c1ccc(F)cc1 | geom_drugs | true | batch7 | -6.757896 | 0.272082 | 1.490993 | 2.750465 | 2.777963 | 0.914896 | 1 | 0.991767 | 0.727273 | 0 | 2.231419 | 0 | 0 | 2.248915 | 0.023318 | 0 | 0.763414 | 1 | 0.35711 | 4 | 17 | 3 | 0 | 0 | 0.387693 | -6.757896 |
CCDISHCCSBCXAE-UHFFFAOYSA-O | CCDISHCCSBCXAE | O=C(C1CCC[NH+](Cc2ccccc2)C1)N1CCc2ccccc2C1 | geom_drugs | true | batch7 | -6.365709 | 0.259894 | 1.925137 | 3.126781 | 2.57461 | 1.186925 | 1 | 1 | 0.68 | 0 | 2.289613 | 0 | 0.021777 | 5.288697 | 0 | 0.129625 | 1 | 0 | 0 | 6 | 28 | 3 | 1 | 0 | 0.206856 | -6.365709 |
CCKKDJCJMOCIGA-UHFFFAOYSA-N | CCKKDJCJMOCIGA | O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)OCO2 | geom_drugs | true | batch7 | -5.569674 | 0.288705 | 1.149054 | 1.311069 | 2.990098 | 0.871857 | 1 | 1 | 0.75 | 0 | 2.330436 | 0 | 0 | 0.599469 | 0.939593 | 0 | 1 | 0 | 0 | 3 | 21 | 2 | 1 | 0 | 0.127394 | -5.569674 |
CCKMCUUAZUYUCJ-UHFFFAOYSA-N | CCKMCUUAZUYUCJ | CCC(NC(=O)c1ccccc1O)c1ccccc1 | geom_drugs | true | batch7 | -5.50713 | 0.286768 | 1.822995 | 3.084112 | 2.823798 | 0.876072 | 1 | 1 | 0.736842 | 0 | 2.235939 | 0 | 0 | 2.025562 | 0.898326 | 0 | 1 | 0 | 0 | 1 | 18 | 3 | 1 | 0 | 0.150911 | -5.50713 |
CCLWZYQBFWCPOO-UHFFFAOYSA-N | CCLWZYQBFWCPOO | CCC(Oc1ccccc1)C(=O)Nc1ccccn1 | geom_drugs | true | batch7 | -5.755847 | 0.282415 | 3.442326 | 2.851184 | 3.132093 | 0.864172 | 1 | 1 | 0.631579 | 1 | 1.69662 | 0 | 0 | 3.404659 | 0.613737 | 0 | 0.696185 | 0 | 0 | 7 | 21 | 2 | 2 | 0 | 0.265838 | -5.755847 |
CCPNJRIWEPMIFF-UHFFFAOYSA-N | CCPNJRIWEPMIFF | O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccccc1 | geom_drugs | true | batch7 | -5.907606 | 0.298331 | 1.146231 | 1.080651 | 2.529236 | 0.859154 | 1 | 1 | 0.809524 | 0 | 2.347421 | 0 | 0.007482 | 4.562818 | 0.812754 | 0.011904 | 0.497221 | 0 | 0 | 4 | 19 | 4 | 2 | 0 | 0.154916 | -5.907606 |
CCPUKZMNRSCEHN-UHFFFAOYSA-N | CCPUKZMNRSCEHN | Cc1ccccc1C(=O)NC(C)c1ccc2c(c1)CCCC2 | geom_drugs | true | batch7 | -5.762012 | 0.252254 | 2.712837 | 3.841106 | 1.907047 | 1.04929 | 1 | 1 | 0.681818 | 0 | 2.198755 | 0 | 0 | 2.618428 | 0 | 0 | 0.577883 | 0 | 0 | 6 | 24 | 2 | 1 | 0 | 0.16355 | -5.762012 |
CCXFQMZSQXHYKQ-UHFFFAOYSA-N | CCXFQMZSQXHYKQ | CCc1ccc(O)c(N=Cc2cccc(C)c2O)c1 | geom_drugs | true | batch7 | -5.948884 | 0.337332 | 0.995652 | 2.534622 | 2.746054 | 0.873806 | 1 | 1 | 0.789474 | 1 | 1.833221 | 0 | 0.132293 | 2.722458 | 0.712861 | 0.140055 | 1 | 0 | 0 | 3 | 18 | 3 | 2 | 0 | 0.148841 | -5.948884 |
CDLAWMHMQXCIAA-UHFFFAOYSA-O | CDLAWMHMQXCIAA | Cc1cccc(C(=O)OC(C)C[NH+]2C(C)CCCC2C)c1 | geom_drugs | true | batch7 | -4.752697 | 0.268975 | 3.403429 | 3.022047 | 1.86202 | 1.070767 | 0.935403 | 0.797642 | 0.47619 | 0 | 2.1887 | 0 | 0.074826 | 3.307628 | 0.477924 | 0.075043 | 0.416254 | 0 | 0 | 7 | 16 | 2 | 2 | 0 | 0.149472 | -4.752697 |
CDNLWJKHJRCMDV-UHFFFAOYSA-N | CDNLWJKHJRCMDV | COc1ccc(C(C#N)=C2C=CC(=NO)C=C2)cc1 | geom_drugs | true | batch7 | -4.670322 | 0.36772 | 4.056438 | 4.069288 | 0.777941 | 0.829878 | 0.936921 | 0.793573 | 0.578947 | 0 | 2.332393 | 0 | 0.159295 | 2.465566 | 0.63711 | 0.182292 | 0.386642 | 0 | 0 | 0 | 14 | 2 | 2 | 0.04675 | 0.133709 | -4.670322 |
CDOYQXQJVXWBCL-UHFFFAOYSA-N | CDOYQXQJVXWBCL | CCc1nc2ccc(C)cc2c(C(=O)NC2CCCCC2C)c1C | geom_drugs | true | batch7 | -4.73376 | 0.250131 | 4.565943 | 5.773425 | 2.472998 | 1.174509 | 1 | 0.953303 | 0.416667 | 0 | 2.295094 | 0 | 0 | 5.301491 | 0.129532 | 0 | 0.809797 | 0 | 0 | 5 | 22 | 2 | 0 | 0 | 0.133612 | -4.73376 |
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