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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
YLFVLWDZNDUQGG-UHFFFAOYSA-N | YLFVLWDZNDUQGG | NC(=O)CN1CCOCCOCCN(CC(N)=O)CCOCC1 | geom_drugs | true | batch1 | -3.598413 | 0.212309 | 5.689729 | 5.066536 | 0.153906 | 1.13428 | 0.7812 | 0.52447 | 0.347826 | 0 | 2.224216 | 0 | 0.037017 | 5.16936 | 0.492836 | 0.097609 | 1 | 0 | 0 | 4 | 11 | 3 | 5 | 0.335278 | 0.145464 | -3.598413 |
YLHBYJQVLCSDKN-DJKKODMXSA-N | YLHBYJQVLCSDKN | N#Cc1c(/N=C/c2ccc(O)cc2O)sc2c1C1CCN2CC1 | geom_drugs | true | batch1 | -5.44093 | 0.246224 | 4.126505 | 3.936747 | 0.6442 | 0.995154 | 1 | 0.693868 | 0.521739 | 1 | 1.92295 | 0 | 0 | 3.592008 | 0 | 0 | 0.275521 | 1 | 0.998183 | 7 | 12 | 3 | 2 | 0.1985 | 0.142686 | -5.44093 |
YLHJBVSNUZVETF-UHFFFAOYSA-N | YLHJBVSNUZVETF | CCOCCCNC(=O)C(c1ccc(C)cc1)N1CCOCC1 | geom_drugs | true | batch1 | -4.221646 | 0.214586 | 4.539451 | 3.820183 | 0.141121 | 1.148588 | 0.897347 | 0.897347 | 0.391304 | 1 | 1.867574 | 0 | 0 | 4.715874 | 0.528539 | 0 | 0.784038 | 1 | 0.770946 | 13 | 17 | 0 | 2 | 0 | 0.342361 | -4.221646 |
YLULOQKLOGGLQE-UHFFFAOYSA-N | YLULOQKLOGGLQE | COc1ccc(S(=O)(=O)NC(N)=NCCc2ccccc2)cc1 | geom_drugs | true | batch1 | -4.908718 | 0.25181 | 0.818421 | 1.593331 | 3.170724 | 1.060129 | 1 | 0.893278 | 0.695652 | 0 | 2.100629 | 0 | 0 | 2.575486 | 0 | 0 | 0.426444 | 1 | 0.739801 | 8 | 15 | 5 | 3 | 0.469167 | 0.242355 | -4.908718 |
YLXSPWQOUOVTHX-UHFFFAOYSA-N | YLXSPWQOUOVTHX | O=C(O)Cc1sc(NC2CCCCC2)nc1-c1ccc(Cl)cc1 | geom_drugs | true | batch1 | -4.187263 | 0.228672 | 5.028454 | 6.190027 | 2.286717 | 1.087799 | 0.950645 | 0.80171 | 0.391304 | 1 | 2.060116 | 0 | 0 | 4.236604 | 0.385106 | 0 | 0.343262 | 0 | 0 | 6 | 18 | 2 | 1 | 0.0185 | 0.121518 | -4.187263 |
YMHXBLYNWADRDL-UHFFFAOYSA-N | YMHXBLYNWADRDL | CN1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1 | geom_drugs | true | batch1 | -5.96683 | 0.252375 | 2.193272 | 1.725149 | 2.861713 | 1.087484 | 1 | 1 | 0.652174 | 0 | 2.150792 | 0 | 0.003017 | 7.128284 | 0.472743 | 0.142879 | 0.251202 | 1 | 0.321935 | 6 | 22 | 2 | 3 | 0 | 0.278162 | -5.96683 |
YMNVAGHQYDEVHP-UHFFFAOYSA-N | YMNVAGHQYDEVHP | COc1ccc(CCNC(=O)CC2SC(N)=NC2=O)cc1OC | geom_drugs | true | batch1 | -4.998224 | 0.251757 | 3.747285 | 4.467308 | 1.869646 | 1.061591 | 1 | 0.546344 | 0.521739 | 0 | 2.223321 | 0 | 0 | 1.119492 | 0.765182 | 0 | 1 | 0 | 0 | 1 | 10 | 5 | 2 | 0.512024 | 0.126284 | -4.998224 |
YMNXLAWKBQVMKJ-UHFFFAOYSA-N | YMNXLAWKBQVMKJ | CCCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2 | geom_drugs | true | batch1 | -4.890716 | 0.239571 | 4.633568 | 5.376672 | 1.57143 | 1.089577 | 0.994395 | 0.84546 | 0.478261 | 1 | 1.945242 | 0 | 0 | 5.094862 | 0 | 0 | 0.082122 | 0 | 0 | 6 | 16 | 2 | 1 | 0 | 0.130624 | -4.890716 |
YMTPKUPBQIHZSD-UHFFFAOYSA-N | YMTPKUPBQIHZSD | CCOC(=O)c1cccc(NC(=S)NCc2ccc(C)cc2)c1 | geom_drugs | true | batch1 | -5.163813 | 0.251049 | 2.909128 | 4.078757 | 1.964526 | 1.089405 | 1 | 1 | 0.608696 | 0 | 2.225072 | 0 | 0.000163 | 7.669727 | 0.136029 | 0.048024 | 0.49202 | 0 | 0 | 4 | 21 | 2 | 2 | 0 | 0.21597 | -5.163813 |
YMUACQGRPFSCTH-UHFFFAOYSA-N | YMUACQGRPFSCTH | Cc1cc(C)c2c3c(sc2n1)C1(CCSCC1)C(C#N)=C(N)O3 | geom_drugs | true | batch1 | -5.135195 | 0.242089 | 3.901717 | 2.95741 | 1.595838 | 1.053075 | 1 | 0.84546 | 0.521739 | 1 | 1.894803 | 0 | 0 | 4.897189 | 0.561849 | 0 | 0.395021 | 0 | 0 | 5 | 16 | 2 | 2 | 0.099417 | 0.155654 | -5.135195 |
YNFMRFXCNXZIPM-UHFFFAOYSA-N | YNFMRFXCNXZIPM | CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccnc1 | geom_drugs | true | batch1 | -6.262048 | 0.242737 | 3.550687 | 4.523619 | 1.912474 | 1.039197 | 0.999948 | 0.594163 | 0.521739 | 1 | 1.955782 | 0 | 0 | 1.095673 | 0.783385 | 0 | 1 | 0 | 0 | 4 | 10 | 4 | 2 | 0.543 | 0.228502 | -6.262048 |
YNFNHMQHWOZSAK-UHFFFAOYSA-N | YNFNHMQHWOZSAK | CCOC(=O)C(NCCc1ccccc1)(NC(C)=O)C(F)(F)F | geom_drugs | true | batch1 | -6.101546 | 0.23372 | 3.630713 | 4.186359 | 1.398728 | 1.036444 | 1 | 0.997052 | 0.565217 | 2 | 1.719878 | 0 | 0.001818 | 6.06227 | 0.227908 | 0.028188 | 0.368739 | 0 | 0 | 10 | 20 | 3 | 1 | 0.0743 | 0.259531 | -6.101546 |
YNLXRZQFDQLWGY-UHFFFAOYSA-N | YNLXRZQFDQLWGY | Cc1[nH]c2ccc(C(=O)NCCCN3CCOCC3)cc2c1C | geom_drugs | true | batch1 | -5.488354 | 0.284075 | 0.624147 | 1.548261 | 2.834682 | 1.095742 | 1 | 1 | 0.652174 | 0 | 2.172803 | 0 | 0.073834 | 4.673907 | 0.410353 | 0.127093 | 0.6835 | 0 | 0 | 9 | 20 | 4 | 2 | 0 | 0.116449 | -5.488354 |
YNUANJLFSRHAAQ-UHFFFAOYSA-N | YNUANJLFSRHAAQ | COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1 | geom_drugs | true | batch1 | -4.716215 | 0.261404 | 3.318446 | 3.585906 | 1.701508 | 1.043785 | 1 | 0.849529 | 0.652174 | 0 | 2.271901 | 0 | 0.019755 | 1.467453 | 0.636738 | 0.04184 | 0.735146 | 0 | 0 | 7 | 18 | 6 | 3 | 0.396286 | 0.178112 | -4.716215 |
YNVFOTQXPWEHNK-UHFFFAOYSA-N | YNVFOTQXPWEHNK | CNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1 | geom_drugs | true | batch1 | -6.023059 | 0.240816 | 0.868954 | 2.500074 | 2.570607 | 1.097577 | 1 | 1 | 0.652174 | 1 | 1.900699 | 0 | 0 | 1.821642 | 0.038363 | 0 | 0.865209 | 0 | 0 | 8 | 22 | 3 | 4 | 0 | 0.174308 | -6.023059 |
YNWJKPMJXZTUDS-UHFFFAOYSA-N | YNWJKPMJXZTUDS | Nc1cc(=O)[nH]c(SCC(=O)NNC(=O)Cc2ccccc2)n1 | geom_drugs | true | batch1 | -5.783276 | 0.254665 | 3.474888 | 4.288728 | 2.87936 | 1.01124 | 1 | 0.520401 | 0.608696 | 0 | 2.219466 | 0 | 0 | 1.123812 | 0.771425 | 0 | 1 | 0 | 0 | 6 | 9 | 7 | 2 | 1 | 0.213331 | -5.783276 |
YNWNPAXZDLGMTF-UHFFFAOYSA-N | YNWNPAXZDLGMTF | CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(C)cc1 | geom_drugs | true | batch1 | -4.498192 | 0.240354 | 4.621959 | 5.708939 | 2.437571 | 1.133964 | 1 | 0.797642 | 0.478261 | 1 | 1.693857 | 0 | 0 | 5.364976 | 0.355904 | 0 | 0.64163 | 0 | 0 | 6 | 16 | 2 | 1 | 0 | 0.12745 | -4.498192 |
YOECYKSJAHSERQ-UHFFFAOYSA-N | YOECYKSJAHSERQ | C=CCNC(=S)Nc1ccccc1-c1nnc2n1CCCCC2 | geom_drugs | true | batch1 | -6.089245 | 0.23113 | 3.520613 | 4.471186 | 2.655123 | 1.082609 | 1 | 1 | 0.608696 | 2 | 2.052621 | 0 | 0 | 7.028819 | 0 | 0 | 0.422982 | 0 | 0 | 7 | 22 | 3 | 1 | 0 | 0.175614 | -6.089245 |
YOLTZIVRJAPVPH-MJLGCCKJSA-N | YOLTZIVRJAPVPH | Brc1cc2c(cc1[C@@H]1Nc3ccccc3[C@@H]3C=CC[C@@H]31)OCO2 | geom_drugs | true | batch1 | -5.408453 | 0.244079 | 3.839722 | 4.330869 | 1.264948 | 1.018523 | 1 | 0.922495 | 0.565217 | 1 | 2.047872 | 0 | 0 | 2.322433 | 0.387628 | 0 | 0.609102 | 0 | 0 | 4 | 16 | 3 | 2 | 0 | 0.266376 | -5.408453 |
YOLTZIVRJAPVPH-UHFFFAOYSA-N | YOLTZIVRJAPVPH | Brc1cc2c(cc1C1Nc3ccccc3C3C=CCC31)OCO2 | geom_drugs | true | batch1 | -5.226198 | 0.217141 | 4.500795 | 3.594057 | 0.17492 | 1.021477 | 0.893124 | 0.693868 | 0.478261 | 1 | 1.973727 | 0 | 0 | 2.661569 | 0 | 0 | 0.779145 | 0 | 0 | 6 | 11 | 3 | 3 | 0 | 0.160146 | -5.226198 |
YONMVYHOCRREDG-XDHOZWIPSA-N | YONMVYHOCRREDG | Cc1ccc(NC(=O)CO/N=C/c2ccc(N(C)C)cc2)cc1 | geom_drugs | true | batch1 | -4.45322 | 0.251423 | 1.479493 | 2.430034 | 3.323472 | 1.071742 | 1 | 0.84546 | 0.565217 | 0 | 2.226327 | 0 | 0 | 4.408918 | 0.346184 | 0 | 0.902666 | 0 | 0 | 3 | 16 | 4 | 2 | 0 | 0.233597 | -4.45322 |
YOQJEZKIRDCCPQ-VCHYOVAHSA-N | YOQJEZKIRDCCPQ | CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1 | geom_drugs | true | batch1 | -5.308785 | 0.255353 | 1.907327 | 3.259434 | 2.098934 | 1.003642 | 1 | 0.867335 | 0.608696 | 0 | 2.191964 | 0 | 0 | 3.571398 | 0.477811 | 0 | 0.696881 | 0 | 0 | 5 | 15 | 4 | 1 | 0.035111 | 0.166817 | -5.308785 |
YOVWKXCXVFEZTL-UHFFFAOYSA-N | YOVWKXCXVFEZTL | Cc1cc(C(=O)NC2CCCN(Cc3ccccc3F)C2)no1 | geom_drugs | true | batch1 | -6.431739 | 0.307364 | 3.953966 | 4.608225 | 3.164729 | 1.038624 | 1 | 1 | 0.565217 | 1 | 1.889926 | 0 | 0.143518 | 3.014145 | 0.607893 | 0.144763 | 1 | 0 | 0 | 4 | 22 | 1 | 2 | 0 | 0.182401 | -6.431739 |
YPKCNOOBMMFARO-UHFFFAOYSA-N | YPKCNOOBMMFARO | COc1cc2c(cc1C1NC(=S)NC(C)=C1C(N)=O)CCCC2 | geom_drugs | true | batch1 | -6.610201 | 0.221428 | 4.009507 | 4.860066 | 1.882355 | 1.071599 | 1 | 0.997052 | 0.478261 | 3 | 1.853584 | 0 | 0 | 6.453555 | 0.198336 | 0 | 1 | 0 | 0 | 5 | 20 | 1 | 2 | 0.0546 | 0.21278 | -6.610201 |
YQXBMQKGEOHGFW-UHFFFAOYSA-N | YQXBMQKGEOHGFW | COc1ccccc1NC(=S)N(C(C)C)C(C)c1ccccn1 | geom_drugs | true | batch1 | -4.228885 | 0.240436 | 4.034693 | 5.249918 | 2.216113 | 1.125161 | 1 | 0.771698 | 0.478261 | 1 | 2.072637 | 0 | 0 | 5.068306 | 0.110433 | 0 | 0.728546 | 0 | 0 | 10 | 15 | 2 | 1 | 0 | 0.206268 | -4.228885 |
YQXZCCOOLIHALL-UHFFFAOYSA-N | YQXZCCOOLIHALL | CCCc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1 | geom_drugs | true | batch1 | -6.015194 | 0.250408 | 0.830782 | 2.529768 | 2.937506 | 1.127943 | 1 | 1 | 0.695652 | 0 | 2.282471 | 0 | 0 | 2.845065 | 0 | 0 | 0.628416 | 0 | 0 | 10 | 24 | 2 | 2 | 0 | 0.177655 | -6.015194 |
YQYMVBJJSSKANT-UHFFFAOYSA-N | YQYMVBJJSSKANT | Cc1ccc(CNC(=S)Nc2ccc(OC(F)F)cc2C)cc1 | geom_drugs | true | batch1 | -5.40281 | 0.251933 | 3.407361 | 4.458228 | 2.164565 | 1.056918 | 1 | 1 | 0.608696 | 0 | 2.363557 | 0 | 0 | 9.499022 | 0.21786 | 0.004502 | 0.330942 | 0 | 0 | 6 | 21 | 2 | 2 | 0 | 0.395382 | -5.40281 |
YQYQTSWURHLJCT-SDXDJHTJSA-N | YQYQTSWURHLJCT | C/C(NCc1ccccc1)=C(\C#N)C(=O)NCc1ccccc1 | geom_drugs | true | batch1 | -4.692542 | 0.220844 | 4.343253 | 5.11449 | 3.097056 | 1.053219 | 0.915046 | 0.771698 | 0.434783 | 1 | 1.944136 | 0 | 0 | 4.823933 | 0.217211 | 0 | 0.36731 | 0 | 0 | 5 | 15 | 2 | 1 | 0.041 | 0.156468 | -4.692542 |
YRARZMKWAXFKAG-UHFFFAOYSA-N | YRARZMKWAXFKAG | Cn1c(=O)c2c(nc(N3CCCC3)n2CC(O)CO)n(C)c1=O | geom_drugs | true | batch1 | -5.853563 | 0.219298 | 4.605344 | 4.908646 | 1.237878 | 1.021419 | 0.93431 | 0.749823 | 0.434783 | 2 | 1.789742 | 0 | 0.004125 | 6.297566 | 0.506177 | 0.045415 | 0.760027 | 0 | 0 | 2 | 16 | 3 | 2 | 0.252889 | 0.510706 | -5.853563 |
YRDNIFUEZKOCRF-UHFFFAOYSA-N | YRDNIFUEZKOCRF | COc1cc(C(=O)NCCN2CCOCC2)cc(OC)c1OC | geom_drugs | true | batch1 | -4.543375 | 0.267837 | 2.098362 | 3.471695 | 2.506038 | 1.088946 | 1 | 1 | 0.652174 | 0 | 2.307188 | 0 | 0.037447 | 0.91011 | 0.874748 | 0.138911 | 1 | 0 | 0 | 7 | 23 | 4 | 3 | 0.08819 | 0.11568 | -4.543375 |
YRGOGLKOPQKOQK-UHFFFAOYSA-N | YRGOGLKOPQKOQK | Cc1cnc(C)c(N2CCC(C(=O)NCc3ccco3)CC2)n1 | geom_drugs | true | batch1 | -5.623721 | 0.251849 | 0.65787 | 1.322662 | 2.91263 | 1.059097 | 1 | 1 | 0.652174 | 0 | 2.174006 | 0 | 0 | 2.83328 | 0.677679 | 0 | 0.952149 | 0 | 0 | 6 | 22 | 5 | 2 | 0.156389 | 0.19797 | -5.623721 |
YSBMZEWRLALNAE-UHFFFAOYSA-N | YSBMZEWRLALNAE | Cc1ccccc1OCC(=O)O/N=C(\N)Cc1ccc(Cl)cc1 | geom_drugs | true | batch1 | -4.720022 | 0.261686 | 3.035297 | 3.900474 | 3.235052 | 1.056229 | 1 | 0.971109 | 0.652174 | 0 | 2.202304 | 0 | 0.021613 | 3.690372 | 0 | 0.045904 | 0.438896 | 0 | 0 | 8 | 19 | 5 | 3 | 0.231833 | 0.251102 | -4.720022 |
YSQNAGIVDNCZDW-UHFFFAOYSA-N | YSQNAGIVDNCZDW | CCOc1ccc(C(=O)NC(=S)NC2CCCC2)cc1[N+](=O)[O-] | geom_drugs | true | batch1 | -6.145014 | 0.248509 | 4.052082 | 3.663286 | 0.738152 | 1.0599 | 1 | 0.84546 | 0.608696 | 1 | 1.900671 | 0 | 0.014868 | 0.985186 | 0.836009 | 0.05068 | 1 | 0 | 0 | 5 | 16 | 5 | 2 | 0.39881 | 0.133472 | -6.145014 |
YSRSTHRZPBQBRC-UDWIEESQSA-N | YSRSTHRZPBQBRC | COc1ccc(C/C(C)=N/NC(=S)Nc2ccccc2F)cc1 | geom_drugs | true | batch1 | -5.391849 | 0.241855 | 3.792434 | 4.753613 | 3.174152 | 1.058925 | 1 | 1 | 0.521739 | 1 | 1.965561 | 0 | 0 | 5.713912 | 0.186744 | 0 | 0.103013 | 0 | 0 | 1 | 22 | 2 | 1 | 0 | 0.238984 | -5.391849 |
YSRZLQVEHHOQPP-UHFFFAOYSA-N | YSRZLQVEHHOQPP | O=C(NNC(=S)Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 | geom_drugs | true | batch1 | -5.091997 | 0.260055 | 1.085477 | 1.890969 | 3.22512 | 0.966824 | 1 | 0.815448 | 0.652174 | 0 | 2.155963 | 0 | 0 | 5.358279 | 0.511201 | 0 | 0.237539 | 0 | 0 | 6 | 13 | 4 | 1 | 0.345714 | 0.297493 | -5.091997 |
YSUBMOJLTLUBOB-UHFFFAOYSA-N | YSUBMOJLTLUBOB | COC(=O)C(C)Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1 | geom_drugs | true | batch1 | -5.546292 | 0.264179 | 1.46601 | 1.632772 | 2.452061 | 0.986064 | 1 | 0.793573 | 0.782609 | 1 | 2.068069 | 0 | 0.037535 | 4.048974 | 0.34963 | 0.044946 | 0.702907 | 0 | 0 | 5 | 14 | 8 | 3 | 1 | 0.180282 | -5.546292 |
YSVVNZDXGKELPV-UHFFFAOYSA-N | YSVVNZDXGKELPV | O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)cc1 | geom_drugs | true | batch1 | -5.12955 | 0.243158 | 3.368297 | 4.601682 | 3.406781 | 1.032057 | 1 | 0.797642 | 0.521739 | 1 | 1.99805 | 0 | 0 | 0.95419 | 0.874497 | 0 | 1 | 0 | 0 | 3 | 16 | 4 | 1 | 0.393714 | 0.155618 | -5.12955 |
YSXKPIUOCJLQIE-UHFFFAOYSA-O | YSXKPIUOCJLQIE | OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 | geom_drugs | true | batch1 | -6.002164 | 0.230806 | 3.912279 | 4.938162 | 1.956912 | 1.15005 | 1 | 1 | 0.521739 | 2 | 1.760189 | 0 | 0.001256 | 7.127354 | 0 | 0.118744 | 0.563013 | 0 | 0 | 6 | 22 | 1 | 1 | 0 | 0.161677 | -6.002164 |
YSYJNVPKNUAKIV-VCHYOVAHSA-N | YSYJNVPKNUAKIV | COc1ccc(NC(=S)N/N=C/c2ccc(F)cc2)cc1OC | geom_drugs | true | batch1 | -4.395518 | 0.252969 | 0.808967 | 2.218015 | 3.202314 | 1.035269 | 1 | 0.793573 | 0.565217 | 0 | 2.304398 | 0 | 0 | 1.469225 | 0.944821 | 0 | 1 | 0 | 0 | 2 | 14 | 3 | 1 | 0 | 0.344153 | -4.395518 |
YTABYOLRZCJUAF-UHFFFAOYSA-N | YTABYOLRZCJUAF | O=C(c1cc([N+](=O)[O-])ccc1N1CCNCC1)N1CCOCC1 | geom_drugs | true | batch1 | -4.428954 | 0.205239 | 4.866633 | 5.583405 | 1.848332 | 1.027441 | 0.775613 | 0.6023 | 0.347826 | 1 | 1.782791 | 0 | 0.039747 | 5.506542 | 0.700289 | 0.15029 | 1 | 0 | 0 | 3 | 14 | 3 | 4 | 0.174688 | 0.149266 | -4.428954 |
YTIPJRKLDLPAPA-HNNXBMFYSA-N | YTIPJRKLDLPAPA | CCN(CC)CCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O | geom_drugs | true | batch1 | -4.322309 | 0.239631 | 1.42952 | 2.149811 | 3.215685 | 1.144459 | 1 | 0.945165 | 0.652174 | 2 | 2.03375 | 0 | 0.02079 | 4.579592 | 0 | 0.066915 | 0.08827 | 0 | 0 | 5 | 18 | 5 | 4 | 0.300972 | 0.268574 | -4.322309 |
YTKUWDBFDASYHO-UHFFFAOYSA-O | YTKUWDBFDASYHO | Cn1c(CCCC(=O)O)nc2cc([NH+](CCCl)CCCl)ccc21 | geom_drugs | true | batch1 | -5.573092 | 0.258337 | 2.266276 | 3.686433 | 3.090306 | 1.137577 | 1 | 1 | 0.695652 | 1 | 1.834543 | 0 | 0.040025 | 5.025438 | 0.158986 | 0.184144 | 0.567165 | 0 | 0 | 10 | 25 | 3 | 1 | 0 | 0.28264 | -5.573092 |
YTLASBXFYKFUQU-UHFFFAOYSA-N | YTLASBXFYKFUQU | O=C(NCCN1CCOCC1)c1ccc(-c2ccccc2)cc1 | geom_drugs | true | batch1 | -5.103938 | 0.300546 | 0.993964 | 2.010982 | 3.184233 | 1.072487 | 1 | 1 | 0.652174 | 0 | 2.321673 | 0 | 0.109211 | 2.22557 | 0.908349 | 0.138471 | 1 | 1 | 0.490417 | 8 | 22 | 3 | 3 | 0 | 0.087661 | -5.103938 |
YTMHEDWXHMGHRP-UHFFFAOYSA-N | YTMHEDWXHMGHRP | CCCCN(C)C1CCN(C(=S)Nc2cccc(OC)c2)CC1 | geom_drugs | true | batch1 | -5.391519 | 0.306279 | 1.513982 | 2.356305 | 3.370992 | 1.189419 | 1 | 1 | 0.608696 | 0 | 2.314327 | 0 | 0.124868 | 2.847911 | 0.786194 | 0.128798 | 0.324849 | 0 | 0 | 13 | 25 | 3 | 3 | 0 | 0.150191 | -5.391519 |
YTRUPNWYOFOMHU-UHFFFAOYSA-N | YTRUPNWYOFOMHU | CC(C)N1CCN(Cc2cccn2-c2nccs2)CC1CCO | geom_drugs | true | batch1 | -5.19049 | 0.248602 | 1.398 | 2.903033 | 2.391103 | 1.140358 | 1 | 1 | 0.73913 | 1 | 1.850523 | 0 | 0.018441 | 5.105781 | 0.246579 | 0.091443 | 0.503159 | 0 | 0 | 4 | 23 | 4 | 2 | 0 | 0.173757 | -5.19049 |
YTYYWLRBASYDHG-UHFFFAOYSA-N | YTYYWLRBASYDHG | COc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1 | geom_drugs | true | batch1 | -5.041523 | 0.254658 | 1.952326 | 3.055564 | 2.473832 | 1.011326 | 1 | 0.945165 | 0.608696 | 0 | 2.29245 | 0 | 0 | 5.707467 | 0.438326 | 0 | 0.860201 | 0 | 0 | 6 | 18 | 4 | 3 | 0.319048 | 0.192239 | -5.041523 |
YTZOVERPLNRHKY-UHFFFAOYSA-O | YTZOVERPLNRHKY | Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccn3)CC2)cc1 | geom_drugs | true | batch1 | -5.166453 | 0.308146 | 1.541904 | 1.517266 | 2.598408 | 1.087455 | 1 | 1 | 0.73913 | 0 | 2.140727 | 0 | 0.12695 | 3.378922 | 0.608523 | 0.12797 | 0.247455 | 0 | 0 | 9 | 23 | 5 | 1 | 0 | 0.156464 | -5.166453 |
YTZZKJRCPDOXIH-UHFFFAOYSA-N | YTZZKJRCPDOXIH | CCNC(=S)N1C2CCC1CC(NC(=O)NC1CCCCC1)C2 | geom_drugs | true | batch1 | -5.320949 | 0.240357 | 4.648392 | 5.323335 | 1.163769 | 1.17471 | 1 | 0.92329 | 0.565217 | 1 | 1.856845 | 0 | 0.000505 | 7.087512 | 0.230382 | 0.044157 | 0.056982 | 0 | 0 | 7 | 19 | 3 | 3 | 0 | 0.176398 | -5.320949 |
YUFJVPXLDSAWIC-UHFFFAOYSA-O | YUFJVPXLDSAWIC | COCCn1nnnc1C[NH+]1CCC(Cc2ccccc2)CC1 | geom_drugs | true | batch1 | -4.823417 | 0.254786 | 3.507183 | 4.783022 | 2.084427 | 1.110681 | 1 | 1 | 0.565217 | 0 | 2.257598 | 0 | 0.009285 | 6.014763 | 0 | 0.134591 | 0.404541 | 0 | 0 | 4 | 27 | 1 | 0 | 0 | 0.314299 | -4.823417 |
YUGWEICZKZBDGT-UHFFFAOYSA-N | YUGWEICZKZBDGT | O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)on1 | geom_drugs | true | batch1 | -4.934934 | 0.280985 | 0.960078 | 1.599452 | 3.346855 | 1.054681 | 1 | 1 | 0.652174 | 1 | 1.942722 | 0 | 0.086584 | 4.432613 | 0.59177 | 0.12659 | 0.826699 | 0 | 0 | 4 | 20 | 4 | 3 | 0.084444 | 0.165711 | -4.934934 |
YUJCMNBZKNWCFD-WOJGMQOQSA-N | YUJCMNBZKNWCFD | CCOC(=O)c1c(/N=C/N(C)C)sc(C=O)c1-c1ccccc1 | geom_drugs | true | batch1 | -2.655964 | 0.272749 | 3.525003 | 4.320975 | 1.650897 | 1.064057 | 1 | 0.975177 | 0.565217 | 0 | 2.300102 | 0 | 0.046842 | 3.408989 | 0 | 0.094713 | 0.959764 | 0 | 0 | 12 | 21 | 4 | 1 | 0 | 0.471338 | -2.655964 |
YUNFFDLWPMBXIM-KZZPEHCYSA-N | YUNFFDLWPMBXIM | C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCCN(C)C)[C@H]3CC12 | geom_drugs | true | batch1 | -5.803336 | 0.263957 | 2.936369 | 3.866563 | 2.116145 | 1.177778 | 1 | 1 | 0.695652 | 1 | 2.080113 | 0 | 0.052972 | 4.713228 | 0.419184 | 0.093899 | 1 | 0 | 0 | 14 | 35 | 1 | 2 | 0 | 0.145812 | -5.803336 |
YUVHOEPYVDSSLC-UHFFFAOYSA-N | YUVHOEPYVDSSLC | CCNc1nc(Cl)nc(NNC(=O)C(C)Oc2ccccc2)n1 | geom_drugs | true | batch1 | -5.6601 | 0.242873 | 2.861298 | 3.733981 | 3.03546 | 1.036961 | 1 | 0.897347 | 0.565217 | 1 | 1.938847 | 0 | 0 | 3.411909 | 0 | 0 | 0.664776 | 0 | 0 | 5 | 18 | 4 | 1 | 0.342167 | 0.239441 | -5.6601 |
YUWYISGPLQXRTG-VAWYXSNFSA-N | YUWYISGPLQXRTG | COc1ccccc1C/C(N)=N/OC(=O)/C=C/c1ccccc1 | geom_drugs | true | batch1 | -4.952171 | 0.244587 | 4.012045 | 4.243769 | 1.77629 | 1.036215 | 1 | 0.897347 | 0.521739 | 1 | 1.928039 | 0 | 0.003716 | 6.377391 | 0.300599 | 0.046367 | 0.581986 | 0 | 0 | 8 | 18 | 3 | 2 | 0.1391 | 0.297601 | -4.952171 |
YUXOQMOFSAGSCF-QPJJXVBHSA-N | YUXOQMOFSAGSCF | O=C(c1ccc(Br)s1)N1CCN(C/C=C/c2ccccc2)CC1 | geom_drugs | true | batch1 | -5.927832 | 0.292094 | 3.036383 | 3.666309 | 2.275151 | 1.11805 | 1 | 1 | 0.608696 | 0 | 2.348573 | 0 | 0.0924 | 4.061156 | 0.516787 | 0.111222 | 1 | 0 | 0 | 8 | 20 | 3 | 2 | 0 | 0.177323 | -5.927832 |
YUZBUEYGRDAFSB-XMHGGMMESA-N | YUZBUEYGRDAFSB | N#C/C(=N\Nc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Br)cc1 | geom_drugs | true | batch1 | -4.763833 | 0.209678 | 5.073668 | 6.289457 | 2.421482 | 0.981305 | 0.807097 | 0.546344 | 0.434783 | 0 | 2.225449 | 0 | 0 | 2.739571 | 0.728984 | 0 | 0.772586 | 0 | 0 | 3 | 10 | 4 | 0 | 0.460857 | 0.20483 | -4.763833 |
YVEHDJIUTXAJIU-UHFFFAOYSA-N | YVEHDJIUTXAJIU | COc1cc(CNC2CCCCC2)c(Br)cc1OC1CCCC1 | geom_drugs | true | batch1 | -5.294979 | 0.310012 | 2.060761 | 3.228878 | 2.812231 | 1.179355 | 1 | 1 | 0.695652 | 0 | 2.303763 | 0 | 0.133103 | 3.309343 | 0.445841 | 0.133501 | 1 | 0 | 0 | 9 | 27 | 2 | 2 | 0 | 0.425208 | -5.294979 |
YVUSAXKSOPPPJJ-UHFFFAOYSA-N | YVUSAXKSOPPPJJ | CCOC(=O)c1cccc(NC(=O)c2ccc(N(C)C)cc2)c1 | geom_drugs | true | batch1 | -5.206131 | 0.242066 | 4.399053 | 4.555981 | 1.160832 | 1.053821 | 1 | 0.92329 | 0.521739 | 1 | 2.088888 | 0 | 0.000018 | 8.807692 | 0.307766 | 0.047367 | 0.486763 | 0 | 0 | 7 | 19 | 3 | 2 | 0 | 0.171383 | -5.206131 |
YVUSGUKZAHVLQZ-FRKPEAEDSA-N | YVUSGUKZAHVLQZ | O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(Cl)cc1 | geom_drugs | true | batch1 | -4.642018 | 0.246902 | 4.111225 | 2.454635 | -0.03652 | 0.989219 | 1 | 0.546344 | 0.608696 | 1 | 1.832586 | 0 | 0 | 4.693907 | 0.411431 | 0 | 0.815664 | 1 | 0.674987 | 6 | 10 | 8 | 4 | 1 | 0.351684 | -4.642018 |
YVWSQHKHKXJVLY-UHFFFAOYSA-O | YVWSQHKHKXJVLY | O=C(C[n+]1ccc(C(=O)NCCCO)cc1)c1cccc(Br)c1 | geom_drugs | true | batch1 | -7.023945 | 0.241265 | 1.790124 | 2.764635 | 2.977488 | 1.077333 | 1 | 1 | 0.652174 | 1 | 1.877566 | 0 | 0 | 5.705922 | 0.307468 | 0 | 0.676381 | 0 | 0 | 1 | 22 | 2 | 2 | 0.068533 | 0.185743 | -7.023945 |
YVXINWFTRDGUFJ-UHFFFAOYSA-N | YVXINWFTRDGUFJ | Cc1ccc(S(=O)(=O)N2CCCC(N3CCOCC3)C2)cc1Cl | geom_drugs | true | batch1 | -4.614184 | 0.293544 | 0.996999 | 2.672056 | 2.503836 | 1.123756 | 1 | 1 | 0.73913 | 1 | 1.841027 | 0 | 0.117986 | 3.21387 | 0.733836 | 0.117992 | 1 | 0 | 0 | 6 | 25 | 4 | 2 | 0 | 0.177073 | -4.614184 |
YWCMZCAVZOEPQN-UHFFFAOYSA-O | YWCMZCAVZOEPQN | CCOc1ccc(C[NH2+]Cc2ccc(C(=O)O)cc2)cc1OC | geom_drugs | true | batch1 | -5.023141 | 0.283939 | 2.978313 | 2.505238 | 0.924989 | 1.074122 | 1 | 1 | 0.565217 | 1 | 1.993305 | 0 | 0.094634 | 4.616774 | 0.349126 | 0.156308 | 1 | 0 | 0 | 6 | 21 | 3 | 5 | 0.1237 | 0.248488 | -5.023141 |
YWEGXZZAORIRQR-UHFFFAOYSA-N | YWEGXZZAORIRQR | COc1ccc2[nH]c3nnc(C)c-3c(NCCOCCO)c2c1 | geom_drugs | true | batch1 | -3.388196 | 0.25943 | 5.114127 | 4.677096 | -0.109552 | 1.034724 | 1 | 0.775767 | 0.434783 | 0 | 2.131183 | 0 | 0.014288 | 6.39909 | 0.461236 | 0.184564 | 1 | 1 | 0.513902 | 4 | 17 | 3 | 3 | 0.230643 | 0.258055 | -3.388196 |
YWINCWHCIKURJK-UHFFFAOYSA-N | YWINCWHCIKURJK | CNC(=S)Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1 | geom_drugs | true | batch1 | -6.339569 | 0.240614 | 2.747019 | 2.185229 | 2.377806 | 1.110251 | 1 | 1 | 0.652174 | 1 | 1.928835 | 0 | 0 | 1.298592 | 0.665019 | 0 | 1 | 0 | 0 | 3 | 22 | 4 | 4 | 0 | 0.181662 | -6.339569 |
YWMOOGZLZREJIF-UHFFFAOYSA-N | YWMOOGZLZREJIF | Cc1cccc(C)c1NC(=S)N(CCN(C)C)Cc1cccs1 | geom_drugs | true | batch1 | -5.307933 | 0.257637 | 2.730476 | 3.761041 | 1.961763 | 1.18162 | 1 | 1 | 0.652174 | 0 | 2.165904 | 0 | 0.01673 | 5.507395 | 0 | 0.126643 | 0.3636 | 0 | 0 | 8 | 23 | 2 | 3 | 0 | 0.32723 | -5.307933 |
YWNJAFHGCRJSFQ-UHFFFAOYSA-N | YWNJAFHGCRJSFQ | C=CCNC(=S)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 | geom_drugs | true | batch1 | -5.573277 | 0.240328 | 2.567638 | 3.431257 | 2.888274 | 1.137147 | 1 | 1 | 0.695652 | 1 | 1.750245 | 0 | 0 | 1.383129 | 0.606549 | 0 | 0.817383 | 0 | 0 | 8 | 28 | 3 | 1 | 0.0144 | 0.38287 | -5.573277 |
YWNRWMMCQVWQKG-UHFFFAOYSA-N | YWNRWMMCQVWQKG | N/C(=N/O)c1ccccc1N1CCC(Cc2ccccc2)CC1 | geom_drugs | true | batch1 | -6.074395 | 0.231449 | 2.951272 | 4.270557 | 2.328242 | 1.080487 | 1 | 1 | 0.608696 | 2 | 2.008648 | 0 | 0.000592 | 7.520558 | 0.265755 | 0.125908 | 0.731544 | 0 | 0 | 6 | 29 | 1 | 0 | 0.007708 | 0.248458 | -6.074395 |
YWZXFSMTYOQYKB-UHFFFAOYSA-N | YWZXFSMTYOQYKB | Cn1nnnc1SCC(=O)Nc1ccccc1N1CCCCC1 | geom_drugs | true | batch1 | -4.548131 | 0.233553 | 3.554733 | 3.291091 | 2.137498 | 1.064545 | 0.927597 | 0.450708 | 0.478261 | 0 | 2.463953 | 0 | 0 | 2.414494 | 0.488837 | 0 | 0.933464 | 0 | 0 | 4 | 10 | 6 | 2 | 0.227714 | 0.12243 | -4.548131 |
YXAYOHWXSOADHL-UHFFFAOYSA-N | YXAYOHWXSOADHL | Cc1cc(C)c2c(n1)nn1c(NCCOCCO)cc(C)nc21 | geom_drugs | true | batch1 | -6.016897 | 0.232276 | 2.93203 | 2.511211 | 1.764978 | 1.048803 | 1 | 0.992984 | 0.652174 | 2 | 1.700025 | 0 | 0 | 6.942881 | 0.045722 | 0 | 0.482811 | 0 | 0 | 5 | 18 | 4 | 3 | 0.234 | 0.195741 | -6.016897 |
YXBRAKAHIAXUSW-UHFFFAOYSA-N | YXBRAKAHIAXUSW | CCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(C)CC1 | geom_drugs | true | batch1 | -5.736818 | 0.286785 | 0.273982 | 1.583837 | 3.256608 | 1.075498 | 1 | 1 | 0.826087 | 0 | 2.182921 | 0 | 0.078822 | 4.684873 | 0.774385 | 0.136784 | 0.697499 | 0 | 0 | 11 | 29 | 5 | 1 | 0 | 0.203357 | -5.736818 |
YXJSVFSCTUBDFD-UHFFFAOYSA-O | YXJSVFSCTUBDFD | COc1ccc(C(C(=O)OCC[NH+](C)C)c2ccccc2)cc1 | geom_drugs | true | batch1 | -4.4183 | 0.256551 | 3.748217 | 3.159562 | 1.951954 | 1.109936 | 0.983221 | 0.871403 | 0.478261 | 0 | 2.267518 | 0 | 0.022505 | 5.499516 | 0.61061 | 0.084408 | 0.017268 | 0 | 0 | 8 | 17 | 2 | 3 | 0 | 0.147076 | -4.4183 |
YXNURDHFKYKAOB-UHFFFAOYSA-N | YXNURDHFKYKAOB | COc1ccc(NC(=O)c2scc(S(=O)(=O)C(C)C)c2N)cc1 | geom_drugs | true | batch1 | -5.302677 | 0.234322 | 4.65381 | 5.080345 | 2.105872 | 1.066638 | 0.970955 | 0.771698 | 0.478261 | 1 | 1.938707 | 0 | 0 | 5.127203 | 0.178035 | 0 | 0.627895 | 0 | 0 | 4 | 15 | 3 | 3 | 0.32075 | 0.176355 | -5.302677 |
YXUCRTYYURCMCX-UHFFFAOYSA-N | YXUCRTYYURCMCX | Nn1c(SCC(=O)NCCC2=CCCCC2)nnc1C(F)(F)F | geom_drugs | true | batch1 | -6.234534 | 0.223667 | 0.706579 | 1.690835 | 3.328485 | 1.041692 | 1 | 0.546344 | 0.565217 | 3 | 1.738407 | 0 | 0.002328 | 5.704291 | 0.193866 | 0.011164 | 0.634107 | 1 | 0.262709 | 8 | 10 | 6 | 2 | 0.4305 | 0.249425 | -6.234534 |
YXVTVIXYGSZUGU-UHFFFAOYSA-N | YXVTVIXYGSZUGU | N/C(CS(=O)(=O)c1ccccn1)=N\OC(=O)c1ccccc1Cl | geom_drugs | true | batch1 | -5.417688 | 0.256157 | 1.876223 | 2.946613 | 2.033529 | 1.00628 | 1 | 0.881132 | 0.695652 | 1 | 2.067538 | 0 | 0.024559 | 1.607195 | 0.461672 | 0.04631 | 0.769717 | 0 | 0 | 5 | 15 | 5 | 2 | 0.615595 | 0.21476 | -5.417688 |
YXWZFJDIKZHRQM-UHFFFAOYSA-N | YXWZFJDIKZHRQM | OCC1(CCc2ccccc2)CCCN(CCCC(F)(F)F)C1 | geom_drugs | true | batch1 | -5.90871 | 0.240802 | 4.09204 | 4.572004 | 2.160572 | 1.114237 | 1 | 1 | 0.521739 | 1 | 1.70535 | 0 | 0.000535 | 7.438049 | 0.335726 | 0.047663 | 1 | 0 | 0 | 6 | 24 | 0 | 1 | 0 | 0.16069 | -5.90871 |
YXZOQLKMROHLQR-UHFFFAOYSA-N | YXZOQLKMROHLQR | Cn1c(=O)c([N+](=O)[O-])c(NC2CCS(=O)(=O)C2)c2ccccc21 | geom_drugs | true | batch1 | -4.420687 | 0.213302 | 4.607062 | 3.996153 | 1.705252 | 0.987326 | 0.811285 | 0.550413 | 0.391304 | 0 | 2.34268 | 0 | 0.007443 | 5.954697 | 0.429404 | 0.049621 | 0.295568 | 0 | 0 | 6 | 12 | 3 | 1 | 0.320688 | 0.138078 | -4.420687 |
YYEJVTHSKKJKQT-UHFFFAOYSA-N | YYEJVTHSKKJKQT | NS(=O)(=O)c1ccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])cc1 | geom_drugs | true | batch1 | -4.89288 | 0.233923 | 4.446699 | 5.14523 | 1.362138 | 0.925477 | 0.859104 | 0.546344 | 0.434783 | 0 | 2.388335 | 0 | 0.000336 | 7.372488 | 0.144724 | 0.052197 | 0.633448 | 0 | 0 | 4 | 10 | 3 | 0 | 0.506182 | 0.275009 | -4.89288 |
YYFGDUQNTHGTRZ-UHFFFAOYSA-N | YYFGDUQNTHGTRZ | CCCC(=O)C1=C(c2ccccc2)C(C#N)(C#N)C(C#N)=C1N | geom_drugs | true | batch1 | -3.233309 | 0.154504 | 5.691934 | 6.093859 | 1.244798 | 1.008029 | 0.598231 | 0.598231 | 0.26087 | 0 | 2.223799 | 0 | 0 | 7.498085 | 0 | 0 | 0.395743 | 0 | 0 | 5 | 11 | 0 | 0 | 0 | 1 | -3.233309 |
YYQSVGMXVFKBDV-UHFFFAOYSA-N | YYQSVGMXVFKBDV | Cc1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c(C)o1 | geom_drugs | true | batch1 | -6.0649 | 0.252208 | 3.009372 | 4.095388 | 3.03368 | 1.050323 | 1 | 1 | 0.652174 | 0 | 2.307096 | 0 | 0 | 1.599878 | 0.494881 | 0 | 1 | 0 | 0 | 8 | 28 | 3 | 2 | 0 | 0.18237 | -6.0649 |
YYYAVCKEQQNXIB-UHFFFAOYSA-N | YYYAVCKEQQNXIB | CCCCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1 | geom_drugs | true | batch1 | -6.113822 | 0.303398 | 1.98708 | 3.156788 | 2.333428 | 1.178265 | 1 | 1 | 0.73913 | 0 | 2.167793 | 0 | 0.118399 | 2.705001 | 0.834866 | 0.125878 | 0.81093 | 0 | 0 | 12 | 28 | 3 | 3 | 0 | 0.113237 | -6.113822 |
YYYRBDOPNSZNLI-UHFFFAOYSA-N | YYYRBDOPNSZNLI | Cc1cc(C(=O)NNc2ccc(C(C)C)cc2)n(C(C)(C)C)n1 | geom_drugs | true | batch1 | -6.181783 | 0.230426 | 3.191928 | 3.554483 | 1.506965 | 1.126108 | 1 | 1 | 0.521739 | 2 | 1.859375 | 0 | 0 | 5.778171 | 0.167173 | 0 | 0.871603 | 0 | 0 | 7 | 21 | 2 | 0 | 0 | 0.198289 | -6.181783 |
YZKHUGKYMRXCCF-UHFFFAOYSA-N | YZKHUGKYMRXCCF | O=C(NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 | geom_drugs | true | batch1 | -5.581141 | 0.240295 | 1.451892 | 2.654419 | 3.359068 | 1.141591 | 1 | 1 | 0.695652 | 1 | 1.946853 | 0 | 0 | 2.048584 | 0.201515 | 0 | 0.743814 | 0 | 0 | 7 | 19 | 3 | 1 | 0.1527 | 0.229633 | -5.581141 |
YZKQBUWNKRTZQC-UHFFFAOYSA-N | YZKQBUWNKRTZQC | O=[N+]([O-])c1ccccc1NC1CCN(Cc2ccccc2)CC1 | geom_drugs | true | batch1 | -5.399257 | 0.30803 | 3.935643 | 3.579196 | 0.407367 | 1.051699 | 1 | 1 | 0.565217 | 0 | 2.439389 | 0 | 0.124184 | 2.769959 | 0.646685 | 0.13006 | 1 | 0 | 0 | 10 | 26 | 1 | 2 | 0 | 0.146155 | -5.399257 |
YZUFGQQROHMHEV-UHFFFAOYSA-N | YZUFGQQROHMHEV | O=C(CN1CCCC1)Nc1c(C(=O)C2CC2)oc2ccccc12 | geom_drugs | true | batch1 | -5.530281 | 0.212284 | 4.085124 | 5.195353 | 2.368449 | 1.030165 | 0.910977 | 0.76763 | 0.478261 | 2 | 1.853487 | 0 | 0.00281 | 6.659034 | 0 | 0.111904 | 0.646064 | 0 | 0 | 3 | 13 | 2 | 2 | 0.017 | 0.282279 | -5.530281 |
YZZZJXNSZPTDHU-UHFFFAOYSA-O | YZZZJXNSZPTDHU | COc1ccc(C[NH+](C)CCc2ccccn2)c(OC)c1OC | geom_drugs | true | batch1 | -5.135896 | 0.278575 | 3.407427 | 3.648036 | 1.518321 | 1.107785 | 1 | 1 | 0.565217 | 0 | 2.343359 | 0 | 0.062057 | 3.616896 | 0 | 0.129627 | 0.126974 | 0 | 0 | 7 | 24 | 2 | 2 | 0 | 0.202472 | -5.135896 |
ZABSOVBZDSYFEJ-UHFFFAOYSA-N | ZABSOVBZDSYFEJ | O=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3)CC2)c1 | geom_drugs | true | batch1 | -6.442085 | 0.252741 | 2.916315 | 3.874175 | 1.725486 | 1.039369 | 1 | 1 | 0.695652 | 0 | 2.338678 | 0 | 0 | 6.834564 | 0.290946 | 0 | 0.447705 | 0 | 0 | 5 | 26 | 2 | 1 | 0 | 0.16847 | -6.442085 |
ZAGXTJWYWMLZBV-UHFFFAOYSA-N | ZAGXTJWYWMLZBV | CN(C)c1ccc(C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 | geom_drugs | true | batch1 | -6.586221 | 0.241049 | 3.392528 | 4.570487 | 2.275276 | 1.086079 | 1 | 1 | 0.608696 | 1 | 1.663189 | 0 | 0 | 4.830552 | 0 | 0 | 1 | 0 | 0 | 7 | 24 | 2 | 2 | 0 | 0.229199 | -6.586221 |
ZAHYKMGEMXWCAZ-UHFFFAOYSA-N | ZAHYKMGEMXWCAZ | Cc1ccc(S(=O)(=O)NNC(=S)Nc2c(Cl)cccc2Cl)cc1 | geom_drugs | true | batch1 | -4.600281 | 0.241013 | 2.083755 | 3.100536 | 2.131848 | 1.087713 | 1 | 0.594163 | 0.608696 | 1 | 1.939178 | 0 | 0 | 2.594925 | 0 | 0 | 0.75394 | 0 | 0 | 9 | 10 | 5 | 1 | 0.1705 | 0.223495 | -4.600281 |
ZARADXLJZPLRIL-UHFFFAOYSA-N | ZARADXLJZPLRIL | O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCOc1ccccc1 | geom_drugs | true | batch1 | -4.924308 | 0.262282 | 3.834066 | 4.905163 | 2.823596 | 0.954351 | 1 | 0.92329 | 0.478261 | 0 | 2.196722 | 0 | 0.000004 | 8.509144 | 0 | 0.008602 | 0.74933 | 0 | 0 | 4 | 19 | 2 | 1 | 0.029333 | 0.130664 | -4.924308 |
ZBKFZIUKXTWQTP-UHFFFAOYSA-N | ZBKFZIUKXTWQTP | COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)N(C)CC2 | geom_drugs | true | batch1 | -5.163851 | 0.293942 | 4.540722 | 4.898983 | 1.68932 | 1.077505 | 0.94099 | 0.771698 | 0.434783 | 0 | 2.337526 | 0 | 0.127632 | 3.614839 | 0.625207 | 0.133243 | 1 | 0 | 0 | 4 | 15 | 2 | 2 | 0 | 0.129519 | -5.163851 |
ZBNBGBHHMXWEFC-UHFFFAOYSA-N | ZBNBGBHHMXWEFC | COc1ccc(N2C(S)=C(C#N)C(=O)NC23CCCCC3)cc1 | geom_drugs | true | batch1 | -4.008558 | 0.145283 | 5.642434 | 6.499725 | 2.012371 | 1.05686 | 0.613393 | 0.32099 | 0.347826 | 1 | 1.993986 | 0 | 0 | 4.006809 | 0 | 0 | 0.268232 | 0 | 0 | 1 | 5 | 3 | 2 | 0.0536 | 0.213837 | -4.008558 |
ZBORWMGMPYPADV-UHFFFAOYSA-N | ZBORWMGMPYPADV | Cc1nc(NC(=S)NC(=O)COc2ccccc2Cl)ccc1Br | geom_drugs | true | batch1 | -4.300785 | 0.241217 | 4.255844 | 3.840873 | 0.55227 | 1.07914 | 1 | 0.822789 | 0.521739 | 1 | 1.936825 | 0 | 0 | 5.529809 | 0.366593 | 0 | 0.686111 | 0 | 0 | 8 | 14 | 3 | 2 | 0.0325 | 0.148968 | -4.300785 |
ZBXHFTAFUQTTJP-UHFFFAOYSA-O | ZBXHFTAFUQTTJP | CC[NH+](CC)CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 | geom_drugs | true | batch1 | -4.383186 | 0.265051 | 4.032222 | 4.90003 | 1.977753 | 1.106409 | 1 | 0.927359 | 0.478261 | 0 | 2.244262 | 0 | 0.031958 | 1.943428 | 0 | 0.094852 | 1 | 0 | 0 | 5 | 21 | 3 | 1 | 0 | 0.19631 | -4.383186 |
ZCFVQYUVJYQDMW-UHFFFAOYSA-N | ZCFVQYUVJYQDMW | O=C(O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1 | geom_drugs | true | batch1 | -5.837617 | 0.263811 | 1.715412 | 2.557837 | 3.264458 | 1.039054 | 1 | 1 | 0.782609 | 1 | 1.953669 | 0 | 0.046784 | 2.308124 | 0.295905 | 0.114153 | 0.229978 | 0 | 0 | 7 | 23 | 5 | 4 | 0.55881 | 0.427414 | -5.837617 |
ZCIACTPHPLTSRM-UHFFFAOYSA-N | ZCIACTPHPLTSRM | Cc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1 | geom_drugs | true | batch1 | -5.414389 | 0.251793 | 3.032295 | 3.147918 | 2.587572 | 1.104918 | 1 | 0.849529 | 0.608696 | 1 | 1.855538 | 0 | 0.024666 | 5.175412 | 0.144896 | 0.130863 | 0.442274 | 0 | 0 | 6 | 18 | 4 | 2 | 0 | 0.18317 | -5.414389 |
ZCLHPPBTVIEWFP-UHFFFAOYSA-N | ZCLHPPBTVIEWFP | Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc(F)c(Cl)c2)n1 | geom_drugs | true | batch1 | -3.034759 | 0.135798 | 5.944124 | 5.809865 | 0.163241 | 0.981677 | 0.551777 | 0.346934 | 0.304348 | 1 | 1.814069 | 0 | 0 | 4.027197 | 0 | 0 | 0.743506 | 0 | 0 | 2 | 6 | 3 | 1 | 0.087333 | 0.215583 | -3.034759 |
ZCONTSDWPUPKJQ-UHFFFAOYSA-N | ZCONTSDWPUPKJQ | CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 | geom_drugs | true | batch1 | -5.600453 | 0.25829 | 4.108264 | 4.480351 | 1.410898 | 0.978982 | 1 | 0.827654 | 0.521739 | 0 | 2.273026 | 0 | 0.000154 | 7.034315 | 0.055686 | 0.012153 | 0.70065 | 0 | 0 | 3 | 19 | 4 | 0 | 0.226286 | 0.239375 | -5.600453 |
ZCPKWILBNRTFOF-UHFFFAOYSA-N | ZCPKWILBNRTFOF | O=c1c2sc3ccccc3c2[nH]c(=S)n1CCN1CCOCC1 | geom_drugs | true | batch1 | -4.895218 | 0.242402 | 3.277873 | 1.99722 | 1.547869 | 1.046079 | 1 | 1 | 0.652174 | 1 | 2.030195 | 0 | 0 | 3.426658 | 0.739735 | 0 | 0.460346 | 1 | 0.497325 | 9 | 22 | 4 | 1 | 0 | 0.183079 | -4.895218 |
ZCRYHTWNWVNEEQ-UHFFFAOYSA-N | ZCRYHTWNWVNEEQ | CCN1C(=O)C(CC(=O)NC)N(NC(=O)c2ccccc2)C1=S | geom_drugs | true | batch1 | -5.658662 | 0.186117 | 4.795911 | 4.627237 | 0.456006 | 1.048659 | 0.815341 | 0.671993 | 0.391304 | 2 | 1.835782 | 0 | 0 | 4.065591 | 0.342695 | 0 | 0.775559 | 0 | 0 | 5 | 13 | 2 | 0 | 0.103571 | 0.13307 | -5.658662 |
ZCWJLNIOYJVIQW-VAWYXSNFSA-N | ZCWJLNIOYJVIQW | C/C(N)=C(/C#N)C(=O)CSc1nnnn1-c1ccc(C)cc1C | geom_drugs | true | batch1 | -4.735121 | 0.252383 | 3.063965 | 4.269287 | 2.070965 | 1.04648 | 1 | 0.64605 | 0.521739 | 0 | 2.198606 | 0 | 0 | 4.797666 | 0.25059 | 0 | 1 | 0 | 0 | 7 | 11 | 4 | 1 | 0.480762 | 0.172069 | -4.735121 |
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