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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UJLAWZDWDVHWOW-YPMHNXCESA-N | UJLAWZDWDVHWOW | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | geom_drugs | true | batch1 | -5.185227 | 0.25276 | 2.695182 | 3.936755 | 2.073201 | 1.039025 | 1 | 1 | 0.652174 | 0 | 2.182204 | 0 | 0 | 6.695009 | 0.225034 | 0 | 0.485348 | 0 | 0 | 8 | 22 | 4 | 2 | 0.275333 | 0.174545 | -5.185227 |
UJSLYVRZACPZRK-UHFFFAOYSA-N | UJSLYVRZACPZRK | COc1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1OC | geom_drugs | true | batch1 | -5.455932 | 0.251767 | 0.87105 | 2.57414 | 3.038842 | 1.061305 | 1 | 0.893278 | 0.608696 | 0 | 2.132981 | 0 | 0 | 2.858967 | 0 | 0 | 0.657503 | 0 | 0 | 3 | 16 | 3 | 3 | 0 | 0.210852 | -5.455932 |
UJTXXHDDSJDQPZ-UHFFFAOYSA-N | UJTXXHDDSJDQPZ | O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCC1 | geom_drugs | true | batch1 | -5.098509 | 0.241667 | 3.841545 | 4.769748 | 2.11192 | 1.064143 | 1 | 0.875472 | 0.478261 | 1 | 2.079329 | 0 | 0 | 7.457177 | 0 | 0 | 0.21157 | 0 | 0 | 6 | 19 | 3 | 2 | 0.129 | 0.165912 | -5.098509 |
UKGTYZAQCVLMAU-UHFFFAOYSA-N | UKGTYZAQCVLMAU | O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2F)CC1 | geom_drugs | true | batch1 | -6.152621 | 0.303815 | 3.234876 | 4.260152 | 1.795119 | 1.05081 | 1 | 1 | 0.608696 | 0 | 2.369814 | 0 | 0.11473 | 2.704748 | 0.668642 | 0.121985 | 1 | 0 | 0 | 5 | 25 | 2 | 2 | 0 | 0.146448 | -6.152621 |
UKGWAZWUXJBYRL-UHFFFAOYSA-N | UKGWAZWUXJBYRL | CCOc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 | geom_drugs | true | batch1 | -5.133909 | 0.264176 | 3.415321 | 4.427609 | 3.109016 | 1.134394 | 1 | 1 | 0.565217 | 0 | 2.344079 | 0 | 0.030723 | 4.981939 | 0 | 0.135909 | 0.937359 | 0 | 0 | 5 | 26 | 2 | 1 | 0 | 0.159466 | -5.133909 |
UKGYEVSWJWOFAQ-OUKQBFOZSA-N | UKGYEVSWJWOFAQ | C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2n1CC(C)C | geom_drugs | true | batch1 | -4.816296 | 0.250928 | 2.896412 | 4.089163 | 2.13902 | 1.091728 | 1 | 0.745755 | 0.608696 | 0 | 2.296116 | 0 | 0 | 1.989075 | 0.091355 | 0 | 0.651141 | 0 | 0 | 3 | 14 | 5 | 1 | 0.411667 | 0.183323 | -4.816296 |
UKJDFLKTWNUVIG-UHFFFAOYSA-N | UKJDFLKTWNUVIG | CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1cccnc1)C2=O | geom_drugs | true | batch1 | -5.9818 | 0.249432 | 4.079093 | 4.517817 | 1.427454 | 1.10724 | 1 | 0.871403 | 0.521739 | 1 | 1.823274 | 0 | 0.019498 | 5.295259 | 0 | 0.11686 | 0.752933 | 0 | 0 | 6 | 17 | 3 | 0 | 0 | 0.141401 | -5.9818 |
UKPVEHDSFDPUMM-UHFFFAOYSA-N | UKPVEHDSFDPUMM | Cc1nn(C)c(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1Cl | geom_drugs | true | batch1 | -4.131551 | 0.184794 | 5.281777 | 5.878183 | 1.875872 | 1.008774 | 0.719657 | 0.546344 | 0.391304 | 0 | 2.332091 | 0 | 0 | 2.878099 | 0 | 0 | 0.727761 | 0 | 0 | 1 | 10 | 3 | 0 | 0.263063 | 0.175302 | -4.131551 |
UKUKGRZVPFBHSU-UHFFFAOYSA-N | UKUKGRZVPFBHSU | O=C(CSc1nc2ccccc2s1)NCCCN1CCOCC1 | geom_drugs | true | batch1 | -5.455157 | 0.257824 | 1.302468 | 2.756691 | 3.174263 | 1.109993 | 1 | 0.819517 | 0.608696 | 0 | 2.259864 | 0 | 0.016015 | 5.350648 | 0.269547 | 0.101796 | 0.763994 | 0 | 0 | 1 | 15 | 3 | 1 | 0 | 0.169563 | -5.455157 |
UKUNBOIMNFKKAW-UHFFFAOYSA-N | UKUNBOIMNFKKAW | CCN(CC)CCNC(=O)c1c(C)oc2cc(Br)c(OC)cc12 | geom_drugs | true | batch1 | -5.514682 | 0.296687 | 0.891712 | 2.377644 | 3.078056 | 1.131699 | 1 | 1 | 0.695652 | 0 | 2.206227 | 0 | 0.102919 | 2.812599 | 0.369594 | 0.106854 | 0.950204 | 0 | 0 | 11 | 24 | 4 | 3 | 0 | 0.150483 | -5.514682 |
UKUVYHBUSBKUMK-XRVIQIRUSA-N | UKUVYHBUSBKUMK | CN(C)CC/C=C1/c2cc(F)ccc2CSc2ccc(F)cc21 | geom_drugs | true | batch1 | -5.093486 | 0.223657 | 4.697132 | 4.379055 | 0.272494 | 1.064258 | 0.870187 | 0.870187 | 0.434783 | 0 | 2.122089 | 0 | 0.009882 | 6.366027 | 0.307708 | 0.121109 | 1 | 0 | 0 | 1 | 15 | 0 | 1 | 0 | 0.129322 | -5.093486 |
UKVJXZSKMZXSLF-SSZFMOIBSA-N | UKVJXZSKMZXSLF | CCCCN=C1N/C(=C\c2ccco2)C(=O)N1c1ccccc1 | geom_drugs | true | batch1 | -5.090986 | 0.243213 | 4.107296 | 4.702157 | 1.590938 | 1.031168 | 1 | 0.793573 | 0.565217 | 1 | 1.999734 | 0 | 0 | 4.19897 | 0 | 0 | 0.546736 | 0 | 0 | 8 | 14 | 4 | 1 | 0 | 0.15443 | -5.090986 |
UKZNOKMUDKXCKW-UHFFFAOYSA-N | UKZNOKMUDKXCKW | O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccc(F)c1 | geom_drugs | true | batch1 | -5.424864 | 0.314637 | 1.297764 | 1.047579 | 2.399625 | 1.053419 | 1 | 1 | 0.652174 | 0 | 2.341478 | 0 | 0.139028 | 2.858658 | 0.661521 | 0.143137 | 1 | 0 | 0 | 4 | 22 | 3 | 2 | 0 | 0.126802 | -5.424864 |
ULCAYQQTIHXFEP-UHFFFAOYSA-N | ULCAYQQTIHXFEP | COc1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1OC | geom_drugs | true | batch1 | -5.292032 | 0.240673 | 4.687344 | 5.441545 | 2.753577 | 1.106179 | 1 | 0.727949 | 0.521739 | 1 | 1.949484 | 0 | 0 | 2.60323 | 0 | 0 | 0.718304 | 0 | 0 | 5 | 17 | 4 | 2 | 0.10581 | 0.206672 | -5.292032 |
ULCDGDDDOCDJOO-UHFFFAOYSA-O | ULCDGDDDOCDJOO | O=C(NN1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)cc1 | geom_drugs | true | batch1 | -4.796312 | 0.306377 | 1.636077 | 2.440557 | 3.173321 | 1.081663 | 1 | 1 | 0.652174 | 0 | 2.244446 | 0 | 0.122719 | 3.930217 | 0.523322 | 0.140218 | 1 | 0 | 0 | 3 | 21 | 4 | 1 | 0 | 0.11752 | -4.796312 |
ULEABQXEHYMPOJ-UHFFFAOYSA-O | ULEABQXEHYMPOJ | CCN(CC)CC(=O)Nc1c2c(nc3ccccc13)[NH+](C)CC2 | geom_drugs | true | batch1 | -4.85154 | 0.179387 | 4.768467 | 4.979117 | 0.730175 | 1.09038 | 0.769041 | 0.620106 | 0.391304 | 2 | 1.791627 | 0 | 0.013714 | 6.216465 | 0.389302 | 0.133376 | 1 | 0 | 0 | 3 | 11 | 2 | 2 | 0 | 0.180584 | -4.85154 |
ULECSQOEZGMLPO-UHFFFAOYSA-N | ULECSQOEZGMLPO | Cc1ccc(CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1 | geom_drugs | true | batch1 | -4.630735 | 0.250824 | 4.858283 | 3.78213 | -0.622707 | 1.097118 | 1 | 1 | 0.478261 | 0 | 2.143402 | 0 | 0 | 4.629149 | 0.585356 | 0 | 0.967915 | 0 | 0 | 6 | 24 | 1 | 1 | 0 | 0.143874 | -4.630735 |
ULFXIZSNWSCHDK-UHFFFAOYSA-N | ULFXIZSNWSCHDK | COc1ccccc1CN(C)CC(=O)Nc1ccc(Cl)cc1F | geom_drugs | true | batch1 | -5.107355 | 0.251891 | 2.269018 | 3.265996 | 2.267597 | 1.057979 | 1 | 1 | 0.695652 | 0 | 2.129149 | 0 | 0 | 3.671215 | 0.419721 | 0 | 0.820585 | 0 | 0 | 7 | 26 | 4 | 2 | 0 | 0.165732 | -5.107355 |
ULMWZANNTSMTBO-UHFFFAOYSA-N | ULMWZANNTSMTBO | CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1ccccc1 | geom_drugs | true | batch1 | -5.775674 | 0.272055 | 1.361955 | 2.704875 | 2.618653 | 1.051785 | 1 | 1 | 0.826087 | 1 | 1.987394 | 0 | 0.06647 | 1.847626 | 0.331149 | 0.105002 | 1 | 1 | 0.349341 | 14 | 27 | 6 | 2 | 0.359833 | 0.284521 | -5.775674 |
ULOBBDPUQZSUTI-UHFFFAOYSA-N | ULOBBDPUQZSUTI | Cc1cc(C)c(C#N)c(N2CCN(Cc3ccccc3)CC2)n1 | geom_drugs | true | batch1 | -6.23917 | 0.278152 | 0.967927 | 2.26241 | 3.133814 | 1.078394 | 1 | 1 | 0.73913 | 0 | 2.130602 | 0 | 0.059812 | 3.977726 | 0 | 0.139152 | 0.459393 | 0 | 0 | 4 | 25 | 4 | 2 | 0 | 0.397128 | -6.23917 |
UMBMNHIANPTDOF-UHFFFAOYSA-N | UMBMNHIANPTDOF | COc1ccc(C(=O)NNC(=S)NC2CCCCC2)cc1OC | geom_drugs | true | batch1 | -5.221193 | 0.240654 | 0.867071 | 1.568412 | 2.800781 | 1.107498 | 1 | 0.693868 | 0.608696 | 1 | 2.0339 | 0 | 0 | 0.989834 | 0.822179 | 0 | 1 | 0 | 0 | 1 | 12 | 5 | 2 | 0.161389 | 0.220463 | -5.221193 |
UMJUNUMSJDTYTM-UHFFFAOYSA-N | UMJUNUMSJDTYTM | N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 | geom_drugs | true | batch1 | -6.152001 | 0.29868 | 1.286704 | 2.512566 | 2.917753 | 1.048287 | 1 | 1 | 0.652174 | 1 | 2.013175 | 0 | 0.12529 | 4.360679 | 0.565459 | 0.175462 | 1 | 0 | 0 | 5 | 24 | 1 | 1 | 0.117333 | 0.290158 | -6.152001 |
UMPVCMQPAPULMR-UHFFFAOYSA-N | UMPVCMQPAPULMR | Cc1nnsc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1 | geom_drugs | true | batch1 | -6.254814 | 0.24468 | 1.332548 | 1.188547 | 3.028399 | 1.011068 | 1 | 0.997052 | 0.695652 | 1 | 1.840954 | 0 | 0 | 2.690634 | 0 | 0 | 0.491033 | 1 | 0.993412 | 11 | 20 | 5 | 2 | 0 | 0.269532 | -6.254814 |
UMSKLOYZYVCKFU-KRWDZBQOSA-N | UMSKLOYZYVCKFU | Cc1ccc(SC[C@H](CC(C)C)N2CCN(C)CCC2=O)cc1 | geom_drugs | true | batch1 | -5.562408 | 0.254101 | 2.728492 | 3.920661 | 2.123436 | 1.207455 | 1 | 1 | 0.608696 | 0 | 2.233467 | 0 | 0.008991 | 6.448884 | 0.317287 | 0.125847 | 1 | 0 | 0 | 3 | 24 | 1 | 2 | 0 | 0.131085 | -5.562408 |
UMVJLYQQUWXUMM-UHFFFAOYSA-N | UMVJLYQQUWXUMM | Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2CCCO | geom_drugs | true | batch1 | -5.957478 | 0.232575 | 2.332171 | 1.54825 | 1.872892 | 1.030968 | 1 | 0.897347 | 0.695652 | 3 | 1.857764 | 0 | 0.020777 | 3.407258 | 0 | 0.042002 | 0.278802 | 0 | 0 | 10 | 18 | 7 | 1 | 0.588259 | 0.395964 | -5.957478 |
UNFWWIHTNXNPBV-UHFFFAOYSA-O | UNFWWIHTNXNPBV | CNC1C(O)C([NH2+]C)C(O)C2OC3OC(C)CC(=O)C3(O)OC12 | geom_drugs | true | batch1 | -4.78026 | 0.108613 | 6.050256 | 4.918976 | -0.951365 | 1.058925 | 0.594056 | 0.398821 | 0.26087 | 6 | 1.794754 | 0 | 0.040541 | 4.646092 | 0.224826 | 0.136764 | 0.276767 | 0 | 0 | 5 | 8 | 2 | 6 | 0.274407 | 0.18362 | -4.78026 |
UNFWWIHTNXNPBV-WXKVUWSESA-O | UNFWWIHTNXNPBV | CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O | geom_drugs | true | batch1 | -6.240604 | 0.234063 | 3.874143 | 3.264126 | 1.688731 | 1.062767 | 1 | 0.897347 | 0.608696 | 3 | 1.940126 | 0 | 0.027439 | 5.693141 | 0.609069 | 0.12979 | 0.331205 | 1 | 0.764196 | 7 | 18 | 5 | 6 | 0.686019 | 0.161177 | -6.240604 |
UNFZPHVBNJIVHW-UHFFFAOYSA-N | UNFZPHVBNJIVHW | O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccnc1 | geom_drugs | true | batch1 | -2.853116 | 0.156479 | 6.48192 | 4.671113 | -2.318322 | 1.02205 | 0.473994 | 0.325059 | 0.217391 | 0 | 2.331535 | 0 | 0.075914 | 4.869685 | 0 | 0.152408 | 1 | 1 | 0.607894 | 9 | 7 | 2 | 2 | 0.111095 | 0.329518 | -2.853116 |
UNHMEIKVVDFWGR-RHSMWYFYSA-N | UNHMEIKVVDFWGR | CC1(C)ON(C2CCCCC2)[C@H]2c3nc4ccccc4n3C[C@H]21 | geom_drugs | true | batch1 | -5.80731 | 0.290508 | 4.251927 | 4.518847 | 1.491536 | 1.073319 | 1 | 0.893278 | 0.521739 | 0 | 2.118401 | 0 | 0.086957 | 3.868694 | 0.084423 | 0.194485 | 0.569919 | 0 | 0 | 3 | 16 | 2 | 0 | 0 | 0.145067 | -5.80731 |
UNIWTKDLPRNLBR-UHFFFAOYSA-N | UNIWTKDLPRNLBR | O=C1C=C(NNC(=O)c2ccncc2)CC(c2ccccc2)C1 | geom_drugs | true | batch1 | -5.708581 | 0.254771 | 4.63312 | 5.07351 | 0.838672 | 1.010007 | 1 | 1 | 0.478261 | 0 | 2.102797 | 0 | 0 | 7.567309 | 0.310857 | 0 | 0.575801 | 0 | 0 | 2 | 21 | 0 | 1 | 0 | 0.190738 | -5.708581 |
UNMCLLSZYBHDDE-UHFFFAOYSA-N | UNMCLLSZYBHDDE | Cn1cnc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c1 | geom_drugs | true | batch1 | -5.081805 | 0.251089 | 2.821553 | 2.652529 | 3.058422 | 1.084358 | 1 | 1 | 0.608696 | 0 | 2.12571 | 0 | 0 | 5.730685 | 0.422087 | 0 | 0.463188 | 0 | 0 | 10 | 28 | 2 | 0 | 0.040167 | 0.18842 | -5.081805 |
UNNSVJMFOWRDLC-UHFFFAOYSA-N | UNNSVJMFOWRDLC | COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cc1Br | geom_drugs | true | batch1 | -5.823675 | 0.284413 | 3.895693 | 4.70572 | 2.400862 | 1.107068 | 1 | 0.92329 | 0.565217 | 0 | 2.25593 | 0 | 0.075005 | 4.799662 | 0.413023 | 0.142208 | 1 | 0 | 0 | 6 | 18 | 3 | 1 | 0 | 0.14176 | -5.823675 |
UNSVBIQMIGGMDJ-UHFFFAOYSA-N | UNSVBIQMIGGMDJ | CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1)C2O | geom_drugs | true | batch1 | -6.012426 | 0.278919 | 3.977695 | 3.167683 | 1.506818 | 1.143484 | 1 | 1 | 0.565217 | 1 | 1.937333 | 0 | 0.08586 | 2.256522 | 0.943917 | 0.10726 | 1 | 1 | 0.998015 | 8 | 19 | 2 | 1 | 0 | 0.130747 | -6.012426 |
UNTIDFUYZYGXBI-UHFFFAOYSA-N | UNTIDFUYZYGXBI | OC(c1ccccc1)(c1ccc(Cl)cc1)C1CN2CCC1CC2 | geom_drugs | true | batch1 | -5.31996 | 0.222786 | 4.248613 | 4.747985 | 1.390284 | 1.089204 | 0.958963 | 0.933019 | 0.434783 | 2 | 1.850143 | 0 | 0.004589 | 6.538198 | 0.251064 | 0.148806 | 0.855229 | 0 | 0 | 2 | 17 | 0 | 1 | 0 | 0.234649 | -5.31996 |
UNXITVZEJITWQA-UHFFFAOYSA-N | UNXITVZEJITWQA | O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccccc1 | geom_drugs | true | batch1 | -5.81849 | 0.271545 | 2.820638 | 3.202475 | 1.323824 | 1.07762 | 1 | 1 | 0.652174 | 0 | 2.122465 | 0 | 0.045083 | 4.278008 | 0.272312 | 0.120565 | 0.491643 | 0 | 0 | 6 | 29 | 2 | 3 | 0 | 0.143199 | -5.81849 |
UNZQLSLLDGNXME-UHFFFAOYSA-N | UNZQLSLLDGNXME | Cc1cc(=O)oc(C)c1C(=O)NCCN(C)Cc1ccccc1 | geom_drugs | true | batch1 | -5.499062 | 0.254814 | 4.336185 | 4.998539 | 2.558223 | 1.081348 | 1 | 0.975177 | 0.434783 | 0 | 2.169246 | 0 | 0.008117 | 5.723074 | 0 | 0.079727 | 0.809434 | 0 | 0 | 2 | 21 | 1 | 1 | 0.0085 | 0.215877 | -5.499062 |
UOFVTIIWLSODHW-UHFFFAOYSA-N | UOFVTIIWLSODHW | COC(=O)c1ccc(N2CCN(c3ccccc3)CC2)c(N)c1 | geom_drugs | true | batch1 | -6.473106 | 0.242283 | 2.5379 | 3.624897 | 1.947615 | 1.053419 | 1 | 1 | 0.652174 | 1 | 1.940155 | 0 | 0.000463 | 7.507813 | 0.312696 | 0.047868 | 0.512766 | 1 | 0.314843 | 7 | 26 | 2 | 3 | 0 | 0.141417 | -6.473106 |
UOFXDPSTLHQGSE-UHFFFAOYSA-N | UOFXDPSTLHQGSE | O=C(NCCc1ccccc1)C1CCCN(c2cnccn2)C1 | geom_drugs | true | batch1 | -5.145051 | 0.251617 | 0.992214 | 1.429165 | 2.821498 | 1.065606 | 1 | 1 | 0.695652 | 0 | 2.191672 | 0 | 0 | 1.679659 | 0.607107 | 0 | 0.790266 | 1 | 0.872725 | 9 | 23 | 4 | 2 | 0 | 0.202918 | -5.145051 |
UOOMRAKLNOZSDI-UHFFFAOYSA-N | UOOMRAKLNOZSDI | O=C(O)c1ccc(Cl)c2c1C1C=CCC1C(c1ccccn1)N2 | geom_drugs | true | batch1 | -4.147952 | 0.231122 | 4.657207 | 4.67626 | 0.616568 | 1.002179 | 0.942508 | 0.819517 | 0.478261 | 1 | 2.012701 | 0 | 0 | 6.08782 | 0 | 0 | 0.444715 | 0 | 0 | 5 | 15 | 2 | 1 | 0.0185 | 0.11062 | -4.147952 |
UORFQVMIRNYDGD-DEDYPNTBSA-N | UORFQVMIRNYDGD | Cc1cc(/C=N/N2CCN(C)CC2)c(C)n1-c1ccccc1F | geom_drugs | true | batch1 | -5.71883 | 0.29147 | 1.178067 | 2.689521 | 2.601237 | 1.079943 | 1 | 1 | 0.695652 | 0 | 2.14037 | 0 | 0.089497 | 4.487343 | 0.693511 | 0.135438 | 0.420974 | 0 | 0 | 9 | 25 | 4 | 2 | 0 | 0.168398 | -5.71883 |
UOVREBVLJWDSTB-UHFFFAOYSA-N | UOVREBVLJWDSTB | CCN(CC)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 | geom_drugs | true | batch1 | -5.115654 | 0.240786 | 2.557662 | 3.070627 | 1.833378 | 1.099269 | 1 | 1 | 0.652174 | 1 | 1.927651 | 0 | 0 | 5.566643 | 0.134907 | 0 | 1 | 0 | 0 | 11 | 22 | 3 | 2 | 0 | 0.227199 | -5.115654 |
UPDGVHLBKRCCFQ-UHFFFAOYSA-N | UPDGVHLBKRCCFQ | O=C(NNC1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccs1 | geom_drugs | true | batch1 | -7.118834 | 0.255437 | 1.435035 | 0.750007 | 2.36272 | 1.002781 | 1 | 1 | 0.782609 | 0 | 2.161385 | 0 | 0 | 3.901587 | 0.700263 | 0 | 0.523136 | 0 | 0 | 7 | 18 | 6 | 0 | 0.3085 | 0.150859 | -7.118834 |
UPFUXFUQASOFGD-UHFFFAOYSA-N | UPFUXFUQASOFGD | S=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(c2ccccn2)CC1 | geom_drugs | true | batch1 | -5.805623 | 0.241004 | 3.210405 | 3.67432 | 1.934903 | 1.088115 | 1 | 1 | 0.608696 | 1 | 2.010368 | 0 | 0 | 4.653841 | 0.31163 | 0 | 0.528368 | 0 | 0 | 3 | 22 | 4 | 3 | 0 | 0.119903 | -5.805623 |
UPHZSRCBOBIMFR-UHFFFAOYSA-N | UPHZSRCBOBIMFR | CCOCCCNC(=S)N1CCC(NC(=O)c2ccco2)CC1 | geom_drugs | true | batch1 | -4.748061 | 0.240342 | 3.318158 | 4.038383 | 2.98215 | 1.135455 | 1 | 1 | 0.608696 | 1 | 2.036186 | 0 | 0 | 2.072263 | 0 | 0 | 0.576134 | 0 | 0 | 4 | 21 | 4 | 4 | 0.074889 | 0.14919 | -4.748061 |
UPQKCSBMBHJSCY-UHFFFAOYSA-N | UPQKCSBMBHJSCY | O=C(CN1CCN(c2ccc(F)cc2)CC1)NCC1CCCO1 | geom_drugs | true | batch1 | -6.150498 | 0.291507 | 2.781758 | 3.058406 | 2.968809 | 1.079111 | 1 | 1 | 0.608696 | 1 | 2.094039 | 0 | 0.111754 | 3.636011 | 0.33415 | 0.117194 | 0.365783 | 0 | 0 | 6 | 26 | 2 | 4 | 0 | 0.144274 | -6.150498 |
UPSHNCKTSIXXLO-UHFFFAOYSA-N | UPSHNCKTSIXXLO | CCC(C)Nc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1 | geom_drugs | true | batch1 | -4.852222 | 0.226155 | 4.510816 | 3.982403 | 0.314901 | 1.039627 | 0.920633 | 0.771698 | 0.434783 | 1 | 1.804806 | 0 | 0.007265 | 6.044178 | 0.303668 | 0.054891 | 0.644601 | 1 | 0.951212 | 11 | 15 | 2 | 1 | 0.245833 | 0.267178 | -4.852222 |
UPZPIKFFPCFPSR-UHFFFAOYSA-N | UPZPIKFFPCFPSR | Cc1cc(C)nc(NC2=NCCN2C(=O)NC2CCCCC2)n1 | geom_drugs | true | batch1 | -4.358303 | 0.249014 | 2.915205 | 1.92941 | 1.951138 | 1.070165 | 1 | 0.84546 | 0.695652 | 2 | 1.737417 | 0 | 0.038984 | 2.909644 | 0.560138 | 0.039814 | 1 | 1 | 0.742175 | 11 | 16 | 7 | 2 | 0.375167 | 0.365641 | -4.358303 |
UQDAGNYDBCICLZ-UHFFFAOYSA-N | UQDAGNYDBCICLZ | CCN(CC)C(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2 | geom_drugs | true | batch1 | -5.876756 | 0.251706 | 3.297761 | 4.471148 | 2.133102 | 1.063025 | 1 | 1 | 0.565217 | 0 | 2.211289 | 0 | 0 | 2.78381 | 0.745252 | 0 | 0.677343 | 0 | 0 | 6 | 24 | 2 | 1 | 0.064267 | 0.20072 | -5.876756 |
UQGCEWKZXNQTMW-UHFFFAOYSA-N | UQGCEWKZXNQTMW | COc1ccc(CNC(=O)C2CCN(c3nccs3)CC2)cc1 | geom_drugs | true | batch1 | -5.363453 | 0.241182 | 1.313752 | 2.586081 | 3.379428 | 1.080516 | 1 | 1 | 0.695652 | 1 | 2.066161 | 0 | 0 | 2.873859 | 0.637852 | 0 | 0.912317 | 0 | 0 | 6 | 23 | 4 | 2 | 0 | 0.221881 | -5.363453 |
UQKRKNYMJLVFPM-UHFFFAOYSA-O | UQKRKNYMJLVFPM | CC(CC[NH+](C)C)OC(=O)c1ccc(C(C)c2ccccc2)o1 | geom_drugs | true | batch1 | -5.003171 | 0.26519 | 1.013841 | 2.107128 | 3.170605 | 1.125018 | 1 | 1 | 0.608696 | 1 | 1.827714 | 0 | 0.055006 | 1.90636 | 0.741022 | 0.083581 | 1 | 0 | 0 | 9 | 22 | 3 | 3 | 0 | 0.145539 | -5.003171 |
URELFUGYBZRLFD-LNKIKWGQSA-N | URELFUGYBZRLFD | Nc1nnc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)s1 | geom_drugs | true | batch1 | -4.824092 | 0.242015 | 4.027117 | 4.941397 | 2.405023 | 0.979412 | 0.975416 | 0.446639 | 0.521739 | 1 | 2.040565 | 0 | 0 | 8.318793 | 0 | 0 | 0.360361 | 1 | 0.970852 | 4 | 8 | 6 | 1 | 0.9663 | 0.178523 | -4.824092 |
UREMOXSJSBJSJF-LDADJPATSA-N | UREMOXSJSBJSJF | Cc1cc(C)nc(N/N=C/c2ccc(N3CCOCC3)cc2)n1 | geom_drugs | true | batch1 | -5.189657 | 0.242009 | 0.876291 | 2.546355 | 3.143688 | 1.054996 | 1 | 0.84546 | 0.565217 | 1 | 1.907734 | 0 | 0 | 4.704613 | 0.41012 | 0 | 0.242088 | 0 | 0 | 8 | 15 | 4 | 2 | 0.029333 | 0.179963 | -5.189657 |
URGDDANIHUIRFZ-UHFFFAOYSA-N | URGDDANIHUIRFZ | Cc1ccc(S(=O)(=O)NC(N)=NCCc2ccc(Cl)cc2)cc1 | geom_drugs | true | batch1 | -5.945728 | 0.241156 | 1.85042 | 1.184686 | 2.586402 | 1.081577 | 1 | 0.719811 | 0.608696 | 1 | 1.955626 | 0 | 0 | 2.171449 | 0 | 0 | 0.42168 | 0 | 0 | 7 | 13 | 5 | 2 | 0.409167 | 0.176259 | -5.945728 |
URINUDSVUWHSHX-UHFFFAOYSA-N | URINUDSVUWHSHX | CCCCCC(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1 | geom_drugs | true | batch1 | -4.804415 | 0.230354 | 1.591134 | 1.851059 | 3.408981 | 1.133964 | 1 | 0.997052 | 0.565217 | 2 | 1.90736 | 0 | 0 | 5.742669 | 0.42951 | 0 | 0.345574 | 0 | 0 | 5 | 19 | 2 | 3 | 0 | 0.226583 | -4.804415 |
URKXAWJOPFRPDW-UHFFFAOYSA-N | URKXAWJOPFRPDW | COc1ccc(CCNC(=O)CSc2nncn2N)cc1OC | geom_drugs | true | batch1 | -5.698183 | 0.241595 | 0.314346 | 1.532497 | 3.161234 | 1.066265 | 1 | 1 | 0.608696 | 1 | 2.002196 | 0 | 0 | 1.797948 | 0.524929 | 0 | 1 | 0 | 0 | 4 | 20 | 2 | 2 | 0.184542 | 0.205821 | -5.698183 |
URQYKTWJNVJONY-UHFFFAOYSA-N | URQYKTWJNVJONY | C=CCN1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1 | geom_drugs | true | batch1 | -4.144054 | 0.284062 | 5.049742 | 4.260549 | 0.222179 | 1.060731 | 1 | 0.853597 | 0.391304 | 0 | 2.292202 | 0 | 0.07172 | 3.033221 | 0 | 0.14444 | 1 | 0 | 0 | 10 | 20 | 2 | 3 | 0 | 0.145423 | -4.144054 |
URZRFPBVFCXZCC-UHFFFAOYSA-N | URZRFPBVFCXZCC | CC(C)CCC(CC(C)O)C(=O)NNC(=S)Nc1ccccc1 | geom_drugs | true | batch1 | -5.1373 | 0.220123 | 4.933321 | 4.595734 | 1.158499 | 1.176746 | 1 | 0.953303 | 0.391304 | 3 | 1.855535 | 0 | 0 | 4.944408 | 0.291507 | 0 | 0.486255 | 0 | 0 | 7 | 22 | 1 | 2 | 0.044633 | 0.277935 | -5.1373 |
USGKXDSQAAFVNA-UBKPWBPPSA-N | USGKXDSQAAFVNA | COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(N)=S | geom_drugs | true | batch1 | -5.704097 | 0.252507 | 3.894275 | 3.14724 | 2.202942 | 0.960172 | 0.991963 | 0.868971 | 0.565217 | 1 | 1.821553 | 0 | 0.007378 | 5.918187 | 0.626067 | 0.046787 | 0.228306 | 0 | 0 | 3 | 15 | 2 | 0 | 0.164429 | 0.155251 | -5.704097 |
USJUFFJYKDUOFR-UHFFFAOYSA-N | USJUFFJYKDUOFR | CC(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1 | geom_drugs | true | batch1 | -4.153027 | 0.227347 | 4.629463 | 4.273201 | 0.656649 | 1.05124 | 0.980717 | 0.893278 | 0.478261 | 2 | 1.779292 | 0 | 0 | 5.036373 | 0.32259 | 0 | 0.626609 | 0 | 0 | 7 | 16 | 1 | 1 | 0.0341 | 0.078759 | -4.153027 |
USLSEWPLVUXHHY-UHFFFAOYSA-N | USLSEWPLVUXHHY | Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2C)c1 | geom_drugs | true | batch1 | -6.128366 | 0.254197 | 1.749066 | 2.530287 | 3.274127 | 1.141907 | 1 | 1 | 0.695652 | 1 | 1.962418 | 0 | 0.030899 | 4.287706 | 0.36571 | 0.041533 | 0.715311 | 0 | 0 | 8 | 24 | 4 | 3 | 0 | 0.136405 | -6.128366 |
USLSSENXZVTXHD-CAOOACKPSA-N | USLSSENXZVTXHD | COC(=O)c1ccc(COc2ccc(/C=N/NC(N)=S)cc2)o1 | geom_drugs | true | batch1 | -5.243964 | 0.262487 | 1.711828 | 0.289632 | 2.381169 | 1.020502 | 1 | 0.919222 | 0.608696 | 0 | 2.169643 | 0 | 0.019014 | 5.091043 | 0.919457 | 0.046487 | 0.736614 | 0 | 0 | 8 | 17 | 4 | 3 | 0.37219 | 0.230833 | -5.243964 |
USMXWNFBXYTVSN-UHFFFAOYSA-N | USMXWNFBXYTVSN | CC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 | geom_drugs | true | batch1 | -6.161149 | 0.30634 | 3.377233 | 4.807244 | 2.486457 | 1.094939 | 1 | 1 | 0.565217 | 1 | 1.950168 | 0 | 0.145501 | 3.321493 | 0.508564 | 0.146039 | 1 | 0 | 0 | 8 | 25 | 1 | 1 | 0 | 0.202624 | -6.161149 |
USOKYESIBPHMER-UHFFFAOYSA-N | USOKYESIBPHMER | COc1ccc(N2CCN(CC(=O)c3ccccc3)CC2)cc1 | geom_drugs | true | batch1 | -4.964305 | 0.285551 | 2.768052 | 3.879665 | 3.309866 | 1.070824 | 1 | 1 | 0.608696 | 0 | 2.28723 | 0 | 0.075778 | 4.640023 | 0.341283 | 0.127258 | 0.782782 | 0 | 0 | 5 | 25 | 3 | 2 | 0 | 0.169024 | -4.964305 |
USRDNNJTZJGRBH-UHFFFAOYSA-N | USRDNNJTZJGRBH | CCN(CC)CCNC(=O)c1ccccc1C(=O)c1ncc[nH]1 | geom_drugs | true | batch1 | -4.810481 | 0.246398 | 3.451806 | 3.777691 | 1.478505 | 1.079168 | 1 | 1 | 0.652174 | 2 | 1.803759 | 0 | 0.033735 | 2.326478 | 0 | 0.081651 | 0.406321 | 0 | 0 | 10 | 25 | 4 | 3 | 0.201 | 0.249244 | -4.810481 |
USSMVLRLMDSZOG-UHFFFAOYSA-N | USSMVLRLMDSZOG | CCCn1c(N)c(Sc2ccc(Cl)cc2)c(=O)n(CCC)c1=O | geom_drugs | true | batch1 | -5.491045 | 0.236347 | 4.118114 | 5.403185 | 2.293078 | 1.109047 | 0.982369 | 0.781427 | 0.478261 | 1 | 1.714592 | 0 | 0.000275 | 7.366801 | 0.012325 | 0.042165 | 0.197346 | 0 | 0 | 4 | 13 | 1 | 1 | 0.0334 | 0.22824 | -5.491045 |
USTVRJKCSXUEOI-UHFFFAOYSA-N | USTVRJKCSXUEOI | O=C(CN1C(=O)CSC1=O)Nc1ccccc1N1CCOCC1 | geom_drugs | true | batch1 | -4.358965 | 0.238943 | 5.303492 | 6.046501 | 2.387711 | 1.023799 | 0.94099 | 0.823585 | 0.434783 | 0 | 2.122725 | 0 | 0 | 9.131882 | 0.014272 | 0 | 0.697319 | 0 | 0 | 3 | 17 | 2 | 1 | 0.090238 | 0.188721 | -4.358965 |
USWBZXPSJOFLTH-UHFFFAOYSA-N | USWBZXPSJOFLTH | O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1 | geom_drugs | true | batch1 | -5.976414 | 0.254941 | 2.128026 | 3.044155 | 1.918427 | 1.008086 | 1 | 1 | 0.652174 | 0 | 2.370582 | 0 | 0 | 5.601716 | 0.172598 | 0 | 0.849792 | 0 | 0 | 4 | 24 | 2 | 1 | 0 | 0.186314 | -5.976414 |
USZCXVACDLGCQB-QPJJXVBHSA-N | USZCXVACDLGCQB | O=C(c1ccc(Br)o1)N1CCN(C/C=C/c2ccccc2)CC1 | geom_drugs | true | batch1 | -5.727379 | 0.285504 | 3.100779 | 3.455501 | 1.967174 | 1.085534 | 1 | 0.92329 | 0.565217 | 0 | 2.217939 | 0 | 0.076539 | 4.36374 | 0.468011 | 0.10738 | 0.839583 | 0 | 0 | 6 | 19 | 4 | 3 | 0 | 0.152543 | -5.727379 |
USZDRDNWIYOALG-UHFFFAOYSA-N | USZDRDNWIYOALG | NC(=O)C1CCN(CC(=O)NC2CCCc3ccccc32)CC1 | geom_drugs | true | batch1 | -5.758569 | 0.248682 | 1.749099 | 3.143932 | 2.487415 | 1.09471 | 1 | 1 | 0.608696 | 1 | 1.8204 | 0 | 0.017361 | 0.43672 | 0.981961 | 0.117118 | 1 | 0 | 0 | 6 | 24 | 3 | 2 | 0.1543 | 0.104532 | -5.758569 |
UTADPZBYVQGTRD-QPJJXVBHSA-N | UTADPZBYVQGTRD | O=C(c1cnccn1)N1CCN(C/C=C/c2ccccc2)CC1 | geom_drugs | true | batch1 | -6.140315 | 0.291249 | 2.951344 | 2.868796 | 0.963511 | 1.050466 | 1 | 0.997052 | 0.652174 | 0 | 2.314873 | 0 | 0.086773 | 3.984605 | 0.513528 | 0.10121 | 1 | 0 | 0 | 8 | 20 | 5 | 2 | 0 | 0.213475 | -6.140315 |
UTCYFHPJTTXHSE-UHFFFAOYSA-N | UTCYFHPJTTXHSE | O=C(CSC1=NNC(c2ccccn2)S1)Nc1cccc(Cl)c1 | geom_drugs | true | batch1 | -5.250098 | 0.25216 | 1.479003 | 0.580325 | 2.648676 | 1.051412 | 1 | 0.620106 | 0.608696 | 0 | 2.138447 | 0 | 0 | 2.298011 | 0.760549 | 0 | 0.955235 | 1 | 0.974436 | 9 | 11 | 5 | 1 | 0.106333 | 0.214987 | -5.250098 |
UTVMHCKGKVDOOL-UHFFFAOYSA-N | UTVMHCKGKVDOOL | CC1Cc2ccccc2N1CC(=O)NC(=O)NCc1ccco1 | geom_drugs | true | batch1 | -5.838631 | 0.246006 | 3.689416 | 3.597583 | 1.519482 | 1.024573 | 1 | 1 | 0.521739 | 1 | 1.827646 | 0 | 0.005254 | 6.0962 | 0.365943 | 0.04278 | 0.740589 | 0 | 0 | 6 | 22 | 1 | 2 | 0.0405 | 0.381775 | -5.838631 |
UTVRUFIXABFXAE-UHFFFAOYSA-N | UTVRUFIXABFXAE | Cc1ccc(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)o1 | geom_drugs | true | batch1 | -4.480634 | 0.210175 | 4.182206 | 4.907427 | 1.823744 | 1.046251 | 0.830777 | 0.769281 | 0.434783 | 0 | 2.2703 | 0 | 0.000193 | 8.076879 | 0.025423 | 0.147635 | 0.461928 | 0 | 0 | 3 | 12 | 1 | 0 | 0 | 0.230408 | -4.480634 |
UTVYNADZRNSXBX-UHFFFAOYSA-N | UTVYNADZRNSXBX | COc1cc(CNCCCSc2nnnn2C)cc(Br)c1OC | geom_drugs | true | batch1 | -4.928207 | 0.260127 | 3.531444 | 2.882439 | 0.746135 | 1.129634 | 1 | 0.628243 | 0.478261 | 1 | 1.974904 | 0 | 0.043854 | 4.677279 | 0 | 0.151352 | 1 | 0 | 0 | 9 | 15 | 5 | 3 | 0.167738 | 0.137138 | -4.928207 |
UUGCITSGYRJKBG-UHFFFAOYSA-N | UUGCITSGYRJKBG | Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=NN(C)C)cc2)n1 | geom_drugs | true | batch1 | -3.035827 | 0.252432 | 3.613817 | 4.8607 | 2.929139 | 1.045448 | 1 | 0.849529 | 0.478261 | 0 | 2.361769 | 0 | 0 | 5.864414 | 0.222687 | 0 | 0.736344 | 0 | 0 | 6 | 18 | 3 | 0 | 0.249437 | 0.124304 | -3.035827 |
UUIJAAPVQKLCRV-UHFFFAOYSA-N | UUIJAAPVQKLCRV | CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)cc2)on1 | geom_drugs | true | batch1 | -5.016483 | 0.275238 | 0.424692 | 1.336072 | 3.053551 | 1.113118 | 1 | 0.971109 | 0.652174 | 0 | 2.266355 | 0 | 0.054805 | 4.973509 | 0.44913 | 0.120316 | 0.972796 | 0 | 0 | 7 | 19 | 5 | 3 | 0 | 0.150427 | -5.016483 |
UUIPJDLFHGESBN-HZPDHXFCSA-N | UUIPJDLFHGESBN | COc1ccc(CN2CC[C@@H](N3CCOCC3)[C@H](O)C2)cc1F | geom_drugs | true | batch1 | -6.04431 | 0.29104 | 3.181615 | 2.588973 | 2.930792 | 1.088344 | 1 | 1 | 0.565217 | 1 | 1.820007 | 0 | 0.111203 | 3.967047 | 0.646037 | 0.128824 | 0.308981 | 1 | 0.929796 | 11 | 23 | 2 | 3 | 0 | 0.098272 | -6.04431 |
UUNXEQBSBBXKBH-UHFFFAOYSA-N | UUNXEQBSBBXKBH | CCOC(=O)C1C(=O)NC(N2CCOCC2)=NC1c1ccco1 | geom_drugs | true | batch1 | -4.585194 | 0.257713 | 4.561548 | 4.900237 | 1.490511 | 1.013821 | 0.942401 | 0.650118 | 0.434783 | 0 | 2.153009 | 0 | 0.039252 | 4.04536 | 0.464342 | 0.046931 | 1 | 0 | 0 | 1 | 14 | 4 | 2 | 0.278083 | 0.143431 | -4.585194 |
UUPAPYGETUCQQY-UHFFFAOYSA-O | UUPAPYGETUCQQY | CCCCCCCSc1cc(OC)c(CC[NH+](C)C)cc1OC | geom_drugs | true | batch1 | -5.549003 | 0.250828 | 1.594712 | 2.735961 | 2.749099 | 1.266323 | 1 | 1 | 0.73913 | 0 | 2.179941 | 0 | 0.001818 | 7.3713 | 0.323893 | 0.140837 | 0.562854 | 0 | 0 | 12 | 31 | 2 | 2 | 0 | 0.228846 | -5.549003 |
UUPXNJLFTSBKPN-UHFFFAOYSA-N | UUPXNJLFTSBKPN | CCOC(=O)C1=C(NC#N)OC(C)=C(C)C1c1ccc(O)cc1 | geom_drugs | true | batch1 | -3.827914 | 0.214774 | 4.746937 | 4.360999 | 0.679993 | 1.027068 | 0.801664 | 0.719811 | 0.391304 | 0 | 2.326221 | 0 | 0.024188 | 4.819433 | 0.653721 | 0.046594 | 1 | 0 | 0 | 3 | 13 | 1 | 3 | 0.087722 | 0.141598 | -3.827914 |
UUQVNTQDTJDZKT-UHFFFAOYSA-N | UUQVNTQDTJDZKT | C=CCN1C2CCCC1CC(NC(=S)Nc1ccc(Cl)cc1)C2 | geom_drugs | true | batch1 | -5.101712 | 0.276285 | 3.433779 | 4.939188 | 2.350047 | 1.151283 | 1 | 1 | 0.608696 | 0 | 2.296524 | 0 | 0.057892 | 3.225234 | 0 | 0.115803 | 0.114333 | 0 | 0 | 12 | 30 | 2 | 2 | 0 | 0.220651 | -5.101712 |
UUXKZOTTWYZPMC-UHFFFAOYSA-N | UUXKZOTTWYZPMC | CCCn1c(N)c(Sc2ccc(C)cc2)c(=O)n(CCC)c1=O | geom_drugs | true | batch1 | -5.769361 | 0.236182 | 3.874545 | 3.783701 | 0.892435 | 1.112602 | 1 | 0.945165 | 0.565217 | 2 | 1.763864 | 0 | 0.012443 | 5.471869 | 0.509527 | 0.04522 | 1 | 0 | 0 | 7 | 18 | 2 | 0 | 0.0668 | 0.267096 | -5.769361 |
UVBVHSSYOFXGJL-UHFFFAOYSA-N | UVBVHSSYOFXGJL | CCCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1 | geom_drugs | true | batch1 | -3.848597 | 0.253881 | 4.188409 | 5.257471 | 2.685658 | 1.056 | 0.990339 | 0.671993 | 0.478261 | 0 | 2.316101 | 0 | 0.009616 | 5.742286 | 0.283492 | 0.048388 | 0.212181 | 1 | 0.299351 | 2 | 13 | 3 | 2 | 0.291 | 0.175519 | -3.848597 |
UVBYRSKJMSBTPH-UHFFFAOYSA-N | UVBYRSKJMSBTPH | Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(N)=O)c3N2)cc1 | geom_drugs | true | batch1 | -6.715323 | 0.240898 | 4.074232 | 4.582309 | 1.714816 | 0.962122 | 1 | 0.92329 | 0.434783 | 2 | 2.002903 | 0 | 0.000105 | 7.154014 | 0.060921 | 0.010457 | 0.802596 | 0 | 0 | 4 | 19 | 1 | 2 | 0.043133 | 0.144242 | -6.715323 |
UVCIDWYNCGVIJI-UHFFFAOYSA-N | UVCIDWYNCGVIJI | CC(C)(C)c1ccc(OCCNC(=S)Nc2ccccc2)cc1 | geom_drugs | true | batch1 | -5.385152 | 0.240325 | 0.532591 | 1.492215 | 3.389518 | 1.137606 | 1 | 1 | 0.652174 | 1 | 2.073487 | 0 | 0 | 3.227764 | 0 | 0 | 0.421654 | 0 | 0 | 8 | 20 | 3 | 3 | 0 | 0.195271 | -5.385152 |
UVFFMBYRGIAWRW-UHFFFAOYSA-O | UVFFMBYRGIAWRW | CCC(CO)(C(=O)OC1CC2CCC(C1)[NH+]2C)c1ccccc1 | geom_drugs | true | batch1 | -5.432816 | 0.253871 | 3.547387 | 4.162939 | 1.712084 | 1.132387 | 1 | 1 | 0.565217 | 1 | 1.973237 | 0 | 0.030007 | 2.114385 | 0 | 0.080576 | 0.240823 | 0 | 0 | 10 | 24 | 3 | 3 | 0 | 0.147503 | -5.432816 |
UVLMPIQMLOTXAL-UHFFFAOYSA-N | UVLMPIQMLOTXAL | Cc1ccccc1C(=O)NC(=S)Nc1ccccc1C(F)(F)F | geom_drugs | true | batch1 | -4.735085 | 0.246955 | 3.356609 | 4.382316 | 2.785774 | 0.988875 | 1 | 0.84546 | 0.565217 | 1 | 2.040187 | 0 | 0.000025 | 7.911412 | 0 | 0.012708 | 0.759499 | 0 | 0 | 8 | 15 | 3 | 0 | 0 | 0.098253 | -4.735085 |
UVLWLYGPCRPEJB-UHFFFAOYSA-N | UVLWLYGPCRPEJB | CN1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 | geom_drugs | true | batch1 | -6.478666 | 0.266293 | 0.558885 | 1.561766 | 3.373056 | 1.072746 | 1 | 1 | 0.652174 | 0 | 2.258811 | 0 | 0.033109 | 1.325756 | 0.664908 | 0.079679 | 0.397457 | 1 | 0.327149 | 12 | 30 | 2 | 3 | 0 | 0.108689 | -6.478666 |
UVLXJDVLHQQXIZ-UHFFFAOYSA-N | UVLXJDVLHQQXIZ | CC1=CC(c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1 | geom_drugs | true | batch1 | -7.053812 | 0.250741 | 2.862882 | 4.031539 | 2.37511 | 0.962753 | 1 | 0.719811 | 0.652174 | 1 | 1.799953 | 0 | 0 | 2.740878 | 0 | 0 | 0.272852 | 0 | 0 | 4 | 13 | 7 | 1 | 0.335333 | 0.514625 | -7.053812 |
UVNZJEQDUULYRU-QGOAFFKASA-N | UVNZJEQDUULYRU | O=[N+]([O-])c1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1 | geom_drugs | true | batch1 | -5.83943 | 0.301825 | 0.995924 | 1.635064 | 3.024854 | 1.004129 | 1 | 1 | 0.652174 | 1 | 1.736495 | 0 | 0.125596 | 2.616096 | 0.781687 | 0.13677 | 1 | 0 | 0 | 6 | 23 | 4 | 0 | 0.141619 | 0.131007 | -5.83943 |
UVPZPPPRSQKHJX-UHFFFAOYSA-N | UVPZPPPRSQKHJX | CN(C)c1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 | geom_drugs | true | batch1 | -4.862062 | 0.250362 | 3.022461 | 4.404992 | 2.512978 | 1.133075 | 1 | 0.871403 | 0.565217 | 0 | 2.243556 | 0 | 0 | 4.514198 | 0 | 0 | 0.633311 | 0 | 0 | 4 | 17 | 3 | 2 | 0 | 0.427769 | -4.862062 |
UVQMRSHLNGQPPD-UHFFFAOYSA-N | UVQMRSHLNGQPPD | Cc1ccccc1C(=O)NNC(=O)c1cc(N)cc([N+](=O)[O-])c1 | geom_drugs | true | batch1 | -6.555614 | 0.248843 | 3.476319 | 4.149928 | 1.548668 | 0.974624 | 1 | 0.84546 | 0.521739 | 1 | 1.937278 | 0 | 0 | 5.854912 | 0.421084 | 0 | 0.769895 | 0 | 0 | 4 | 15 | 3 | 0 | 0.421 | 0.296988 | -6.555614 |
UVWSWGDBINBJJL-UHFFFAOYSA-N | UVWSWGDBINBJJL | Cc1c(Cl)cccc1NC(=S)N1CCN(c2ncccn2)CC1 | geom_drugs | true | batch1 | -6.14392 | 0.241273 | 3.315534 | 3.070524 | 0.746043 | 1.077047 | 1 | 0.949234 | 0.565217 | 1 | 1.875679 | 0 | 0 | 1.862812 | 0.258858 | 0 | 1 | 0 | 0 | 6 | 20 | 4 | 3 | 0 | 0.144824 | -6.14392 |
UWBCNTCTAWMNBH-BJMVGYQFSA-N | UWBCNTCTAWMNBH | CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OC)cc2)c1=O | geom_drugs | true | batch1 | -5.063677 | 0.241846 | 2.970727 | 2.842344 | 1.238755 | 1.059183 | 1 | 1 | 0.608696 | 1 | 2.045049 | 0 | 0 | 4.965352 | 0.400717 | 0 | 0.915111 | 0 | 0 | 4 | 19 | 2 | 2 | 0 | 0.136719 | -5.063677 |
UWBQKEUMMHOFLM-ZBJSNUHESA-N | UWBQKEUMMHOFLM | CCCC1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1 | geom_drugs | true | batch1 | -5.497569 | 0.267112 | 4.36414 | 5.299707 | 2.065137 | 1.099154 | 1 | 0.897347 | 0.434783 | 2 | 1.905716 | 0 | 0.08072 | 4.517886 | 0.285852 | 0.124611 | 0.456027 | 1 | 0.97893 | 6 | 18 | 1 | 1 | 0 | 0.132119 | -5.497569 |
UWCOBXUPUQZMFB-YVLHZVERSA-N | UWCOBXUPUQZMFB | CCOC(=O)Cc1csc(N/N=C\c2ccc(N(C)C)cc2)n1 | geom_drugs | true | batch1 | -4.558713 | 0.258821 | 4.238649 | 2.624576 | 0.913219 | 1.085247 | 1 | 0.72388 | 0.521739 | 1 | 1.992764 | 0 | 0.03945 | 2.449936 | 0 | 0.045408 | 0.600638 | 1 | 0.32113 | 7 | 15 | 4 | 3 | 0.075778 | 0.125174 | -4.558713 |
UWCUCWVAFYOMSL-UHFFFAOYSA-N | UWCUCWVAFYOMSL | CCC1(CC)Cc2ccccc2-c2nc(CN(C)C)[nH]c(=O)c21 | geom_drugs | true | batch1 | -4.18238 | 0.196767 | 4.920224 | 5.351542 | 1.468577 | 1.100215 | 0.819517 | 0.819517 | 0.391304 | 1 | 1.832505 | 0 | 0.002486 | 6.83807 | 0.014662 | 0.136003 | 0.807357 | 0 | 0 | 2 | 15 | 0 | 1 | 0 | 0.192353 | -4.18238 |
UWFOZZLLNOXJPR-UHFFFAOYSA-N | UWFOZZLLNOXJPR | N/C(=N\OC(=O)COc1ccc([N+](=O)[O-])cc1)c1cccnc1 | geom_drugs | true | batch1 | -5.385604 | 0.272738 | 0.805432 | 2.220155 | 3.383896 | 0.952774 | 1 | 0.819517 | 0.652174 | 1 | 1.811783 | 0 | 0.044776 | 3.033738 | 0.560823 | 0.045087 | 0.879796 | 0 | 0 | 2 | 15 | 6 | 2 | 0.777111 | 0.225648 | -5.385604 |
UWKRXJHAQYMAQZ-UHFFFAOYSA-N | UWKRXJHAQYMAQZ | COc1ccc(Cl)cc1NC(=O)CN1CCc2ccccc2C1 | geom_drugs | true | batch1 | -5.154529 | 0.241852 | 1.530341 | 2.667789 | 2.913711 | 1.059011 | 1 | 1 | 0.73913 | 1 | 1.8264 | 0 | 0 | 3.310147 | 0 | 0 | 0.265615 | 0 | 0 | 5 | 22 | 4 | 2 | 0 | 0.15828 | -5.154529 |
UWLPQNJGJZOUIX-UHFFFAOYSA-N | UWLPQNJGJZOUIX | Cc1c(C)n(C)c2ccc(C(=O)NCCN3CCOCC3)cc12 | geom_drugs | true | batch1 | -5.148521 | 0.299678 | 0.820559 | 2.234844 | 3.325623 | 1.09838 | 1 | 1 | 0.652174 | 0 | 2.217444 | 0 | 0.108615 | 2.082933 | 0.765035 | 0.148379 | 1 | 0 | 0 | 8 | 23 | 3 | 3 | 0 | 0.082923 | -5.148521 |
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