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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
TUJNOWORNNXEAJ-UHFFFAOYSA-N | TUJNOWORNNXEAJ | COc1ccc(C2SCC(=O)N2Nc2ncc(Cl)cc2Cl)cc1 | geom_drugs | true | batch1 | -5.618379 | 0.252102 | 3.169335 | 4.131258 | 3.111746 | 1.05276 | 1 | 0.868986 | 0.652174 | 0 | 2.24268 | 0 | 0 | 3.938422 | 0.345789 | 0 | 1 | 0 | 0 | 5 | 14 | 4 | 0 | 0 | 0.255353 | -5.618379 |
TUKLJPDLUWPHSF-UHFFFAOYSA-N | TUKLJPDLUWPHSF | COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1C | geom_drugs | true | batch1 | -5.037063 | 0.203851 | 4.522296 | 4.420847 | 0.532301 | 0.997763 | 0.831629 | 0.693868 | 0.434783 | 1 | 1.95604 | 0 | 0 | 2.223473 | 0.277731 | 0 | 0.399193 | 0 | 0 | 6 | 12 | 2 | 4 | 0.19 | 0.142348 | -5.037063 |
TULCJACHERWGRK-UHFFFAOYSA-N | TULCJACHERWGRK | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1Cl | geom_drugs | true | batch1 | -6.308025 | 0.241995 | 1.992142 | 2.891235 | 3.080398 | 1.055341 | 1 | 1 | 0.695652 | 1 | 1.972571 | 0 | 0 | 5.140839 | 0.189037 | 0 | 0.778971 | 0 | 0 | 8 | 21 | 4 | 3 | 0 | 0.151219 | -6.308025 |
TULIQJIURJOSMC-UHFFFAOYSA-N | TULIQJIURJOSMC | O=C(CSCc1ccccc1Cl)NNC(=S)Nc1ccccc1 | geom_drugs | true | batch1 | -5.916342 | 0.24067 | 3.020833 | 3.423752 | 3.310967 | 1.106437 | 1 | 0.933019 | 0.608696 | 1 | 1.999917 | 0 | 0 | 3.679635 | 0.329929 | 0 | 0.357396 | 0 | 0 | 3 | 16 | 3 | 0 | 0 | 0.182346 | -5.916342 |
TUMWRGAABYOSEC-XMHGGMMESA-N | TUMWRGAABYOSEC | COc1ccccc1N1CCN(/N=C/c2cccc(O)c2)CC1 | geom_drugs | true | batch1 | -6.450522 | 0.242098 | 0.977717 | 2.530143 | 2.735164 | 1.052846 | 1 | 1 | 0.695652 | 1 | 1.666555 | 0 | 0 | 5.257522 | 0.318393 | 0 | 0.647708 | 0 | 0 | 3 | 24 | 4 | 3 | 0 | 0.28462 | -6.450522 |
TVXFBKSCZCFISK-UHFFFAOYSA-N | TVXFBKSCZCFISK | FC(F)(F)c1ccccc1NC(=S)N1CCc2ccccc2C1 | geom_drugs | true | batch1 | -5.966204 | 0.256402 | 4.29908 | 4.433297 | 0.710081 | 1.000717 | 1 | 0.997052 | 0.521739 | 0 | 2.174818 | 0 | 0.001693 | 6.007362 | 0.624436 | 0.012143 | 0.5839 | 0 | 0 | 7 | 20 | 2 | 2 | 0 | 0.19674 | -5.966204 |
TWCJHCRWIKYKOB-UHFFFAOYSA-O | TWCJHCRWIKYKOB | c1cc2c(cc1CN1CC[NH+](C3CCCCCC3)CC1)OCO2 | geom_drugs | true | batch1 | -5.864673 | 0.270808 | 3.768692 | 4.766771 | 3.262924 | 1.127427 | 1 | 1 | 0.565217 | 0 | 2.349022 | 0 | 0.045323 | 3.950574 | 0 | 0.104354 | 0.833527 | 0 | 0 | 6 | 32 | 2 | 0 | 0 | 0.12765 | -5.864673 |
TWFBQVYJVVPGEV-UHFFFAOYSA-N | TWFBQVYJVVPGEV | CCN1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1 | geom_drugs | true | batch1 | -5.998257 | 0.294427 | 1.550031 | 2.663501 | 2.459049 | 1.114093 | 1 | 1 | 0.695652 | 1 | 1.85718 | 0 | 0.119699 | 3.977187 | 0.536048 | 0.139211 | 1 | 0 | 0 | 4 | 24 | 2 | 2 | 0 | 0.199525 | -5.998257 |
TWINAQGAIHIRHU-UHFFFAOYSA-N | TWINAQGAIHIRHU | CCN(CC)C(=O)C1CCCN(Cc2ccc3c(c2)OCO3)C1 | geom_drugs | true | batch1 | -5.830644 | 0.297602 | 3.548808 | 3.278719 | 2.419408 | 1.106237 | 1 | 1 | 0.565217 | 0 | 2.231914 | 0 | 0.104288 | 4.161704 | 0.658309 | 0.131416 | 0.291581 | 0 | 0 | 10 | 20 | 3 | 3 | 0 | 0.138212 | -5.830644 |
TWJCDJXLJCCMEU-UHFFFAOYSA-N | TWJCDJXLJCCMEU | COc1ccc(CCN(C)Cc2ccc(F)cc2F)cc1OC | geom_drugs | true | batch1 | -5.535404 | 0.275949 | 3.009019 | 3.424635 | 1.637445 | 1.06291 | 1 | 1 | 0.652174 | 0 | 2.213057 | 0 | 0.053864 | 4.093515 | 0 | 0.131526 | 1 | 0 | 0 | 6 | 27 | 3 | 2 | 0 | 0.140646 | -5.535404 |
TWLJFTHBOJPDFE-UHFFFAOYSA-N | TWLJFTHBOJPDFE | Cc1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1 | geom_drugs | true | batch1 | -6.099827 | 0.24017 | 0.455175 | 1.493761 | 2.979553 | 1.1641 | 1 | 0.997052 | 0.652174 | 1 | 1.779854 | 0 | 0 | 2.656636 | 0.724323 | 0 | 0.667433 | 0 | 0 | 8 | 20 | 4 | 3 | 0 | 0.236892 | -6.099827 |
TWLYIKKPVHFAFO-UHFFFAOYSA-N | TWLYIKKPVHFAFO | CCn1c(=O)c(C(=O)CC#N)c(N)n(Cc2ccccc2)c1=O | geom_drugs | true | batch1 | -5.840173 | 0.260378 | 4.139915 | 5.272001 | 2.392538 | 1.000946 | 1 | 0.871403 | 0.521739 | 1 | 1.905273 | 0 | 0.032801 | 4.257338 | 0.36415 | 0.043377 | 0.584896 | 0 | 0 | 6 | 17 | 3 | 1 | 0.363429 | 0.210171 | -5.840173 |
TWPHXWSLLFGVKN-XSFVSMFZSA-N | TWPHXWSLLFGVKN | Cc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)cc1C | geom_drugs | true | batch1 | -5.346615 | 0.241154 | 0.815992 | 2.454032 | 3.220389 | 1.081634 | 1 | 1 | 0.608696 | 1 | 1.817628 | 0 | 0 | 2.561675 | 0.774155 | 0 | 1 | 0 | 0 | 7 | 20 | 3 | 2 | 0 | 0.125966 | -5.346615 |
TWRXIBCJDHRIIO-UHFFFAOYSA-N | TWRXIBCJDHRIIO | O=C(O)c1ccccc1NCN1C(=O)C2CC=C(Cl)CC2C1=O | geom_drugs | true | batch1 | -6.679302 | 0.255696 | 0.066261 | 1.725922 | 3.394922 | 1.000172 | 1 | 1 | 0.956522 | 0 | 2.264881 | 0 | 0 | 2.342927 | 0.07957 | 0 | 0.745367 | 0 | 0 | 8 | 26 | 6 | 3 | 0.445167 | 0.403194 | -6.679302 |
TWSYGYLBLNEFRR-UHFFFAOYSA-N | TWSYGYLBLNEFRR | COc1ccccc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1 | geom_drugs | true | batch1 | -6.638811 | 0.241708 | 1.416315 | 2.88045 | 2.577365 | 1.062968 | 1 | 0.819517 | 0.695652 | 1 | 1.972843 | 0 | 0 | 3.361857 | 0.689895 | 0 | 0.176784 | 0 | 0 | 7 | 15 | 5 | 2 | 0.464583 | 0.301844 | -6.638811 |
TXCIEDNJYURDAB-UHFFFAOYSA-N | TXCIEDNJYURDAB | O=C(Cn1cnnn1)NC1CCCN(Cc2ccccc2F)C1 | geom_drugs | true | batch1 | -6.658651 | 0.308989 | 4.066969 | 4.727492 | 2.769859 | 1.024086 | 1 | 1 | 0.565217 | 1 | 1.873215 | 0 | 0.145141 | 3.054566 | 0.598741 | 0.145911 | 1 | 0 | 0 | 4 | 22 | 1 | 1 | 0.037952 | 0.14706 | -6.658651 |
TXCMBNVMHYLLGZ-UHFFFAOYSA-O | TXCMBNVMHYLLGZ | CCOc1ccc(NC(=S)[NH2+]c2ccc(C)c([N+](=O)[O-])c2)cc1 | geom_drugs | true | batch1 | -4.365281 | 0.252048 | 3.403892 | 4.700627 | 2.593803 | 1.05405 | 1 | 0.745755 | 0.521739 | 0 | 2.168074 | 0 | 0 | 8.739081 | 0 | 0 | 0.339807 | 0 | 0 | 4 | 14 | 3 | 2 | 0.175083 | 0.267928 | -4.365281 |
TXXOZJGNPSPZEV-UHFFFAOYSA-N | TXXOZJGNPSPZEV | CCOc1ccc(N2C(=O)CN=C2Nc2ccccc2Cl)cc1 | geom_drugs | true | batch1 | -4.680881 | 0.257948 | 4.129851 | 4.990898 | 2.89164 | 1.021706 | 1 | 0.807371 | 0.521739 | 0 | 2.400809 | 0 | 0.009122 | 5.147119 | 0.215863 | 0.047069 | 0.538301 | 0 | 0 | 2 | 14 | 3 | 0 | 0 | 0.120414 | -4.680881 |
TXYIFVDECCPRPY-UHFFFAOYSA-N | TXYIFVDECCPRPY | Nc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O | geom_drugs | true | batch1 | -3.837276 | 0.283246 | 4.436502 | 5.453654 | 1.971375 | 1.01081 | 1 | 0.853597 | 0.434783 | 0 | 2.249626 | 0 | 0.06343 | 3.127624 | 0 | 0.127027 | 0.23031 | 0 | 0 | 2 | 20 | 3 | 1 | 0.0664 | 0.214102 | -3.837276 |
TYADSDLZWCLQEI-UHFFFAOYSA-N | TYADSDLZWCLQEI | CN(CCOc1ccccc1)CC(=O)Nc1cccc(C#N)c1 | geom_drugs | true | batch1 | -4.802181 | 0.258382 | 4.143285 | 4.685942 | 2.943347 | 1.051842 | 1 | 1 | 0.521739 | 0 | 2.382806 | 0 | 0.013867 | 5.48684 | 0 | 0.102523 | 0.74152 | 0 | 0 | 7 | 22 | 2 | 1 | 0.035733 | 0.129902 | -4.802181 |
TYIFLICXKFAKRB-UHFFFAOYSA-N | TYIFLICXKFAKRB | COc1ccccc1NC(NC(=O)c1ccccn1)C(Cl)(Cl)Cl | geom_drugs | true | batch1 | -4.510837 | 0.153706 | 5.297353 | 6.197025 | 2.923108 | 1.076674 | 0.689692 | 0.572288 | 0.347826 | 2 | 1.854471 | 0 | 0 | 7.54103 | 0 | 0 | 0.491514 | 0 | 0 | 2 | 11 | 2 | 2 | 0.021667 | 0.172011 | -4.510837 |
TYLPTGMQARBNQU-UHFFFAOYSA-N | TYLPTGMQARBNQU | O=C(O)c1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1 | geom_drugs | true | batch1 | -5.889125 | 0.25233 | 2.234758 | 1.523208 | 2.627658 | 0.954093 | 1 | 1 | 0.695652 | 1 | 1.794614 | 0 | 0 | 1.374106 | 0.640273 | 0 | 1 | 1 | 0.936076 | 9 | 18 | 3 | 2 | 0.2347 | 0.161615 | -5.889125 |
TYQWNVKREOIFGY-UHFFFAOYSA-N | TYQWNVKREOIFGY | COc1ccc(CN2CCN(c3ccccc3F)CC2)cc1O | geom_drugs | true | batch1 | -7.74191 | 0.304162 | 2.866224 | 3.792591 | 2.210619 | 1.046652 | 1 | 1 | 0.608696 | 1 | 1.797711 | 0 | 0.137305 | 3.587506 | 0.535757 | 0.142557 | 1 | 0 | 0 | 5 | 26 | 2 | 3 | 0 | 0.228599 | -7.74191 |
TYUVMPIYKFBLEE-UHFFFAOYSA-N | TYUVMPIYKFBLEE | O=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1F | geom_drugs | true | batch1 | -4.832129 | 0.240655 | 4.441959 | 5.740338 | 2.532087 | 0.933534 | 0.80588 | 0.571072 | 0.478261 | 0 | 2.376161 | 0 | 0.049564 | 2.628422 | 0.751821 | 0.053782 | 0.81835 | 0 | 0 | 4 | 10 | 4 | 1 | 0.269667 | 0.217973 | -4.832129 |
TYUWCWGBNRWSPV-UHFFFAOYSA-N | TYUWCWGBNRWSPV | S=C(Nc1ccccc1)NC1CCN(Cc2ccccc2)CC1 | geom_drugs | true | batch1 | -5.404186 | 0.299646 | 4.62527 | 5.908328 | 3.100498 | 1.113004 | 1 | 1 | 0.478261 | 0 | 2.182162 | 0 | 0.109043 | 4.058753 | 0.483839 | 0.131119 | 0.96678 | 0 | 0 | 6 | 22 | 1 | 1 | 0 | 0.132316 | -5.404186 |
TZFGXOGXSRKYOI-UHFFFAOYSA-O | TZFGXOGXSRKYOI | CC(=O)Nc1ccc(OCC(O)C[NH+]2C(C)CCCC2C)cc1 | geom_drugs | true | batch1 | -6.096294 | 0.277803 | 1.226791 | 2.716359 | 2.568856 | 1.151111 | 1 | 1 | 0.652174 | 1 | 1.852043 | 0 | 0.083485 | 3.901293 | 0.484384 | 0.094408 | 1 | 0 | 0 | 3 | 19 | 4 | 4 | 0.04 | 0.167363 | -6.096294 |
TZLHGBGGZHARSI-UHFFFAOYSA-N | TZLHGBGGZHARSI | CN(C)c1cccc(C(=O)NNC(=S)NC2CC3CCC2C3)c1 | geom_drugs | true | batch1 | -5.440604 | 0.240618 | 4.214837 | 5.321319 | 1.882622 | 1.109964 | 1 | 0.875472 | 0.521739 | 1 | 1.8863 | 0 | 0 | 6.202039 | 0.312677 | 0 | 0.531245 | 0 | 0 | 9 | 18 | 3 | 1 | 0 | 0.273685 | -5.440604 |
TZMWHPKPISYJCM-UHFFFAOYSA-O | TZMWHPKPISYJCM | CC1(C(O)(C#CC[NH+]2CCCCC2)c2ccccc2)CCCC1 | geom_drugs | true | batch1 | -5.064291 | 0.257606 | 3.418113 | 4.397923 | 1.841324 | 1.168774 | 1 | 1 | 0.565217 | 1 | 1.725288 | 0 | 0.038789 | 1.68732 | 0.243202 | 0.137462 | 1 | 0 | 0 | 6 | 27 | 2 | 1 | 0 | 0.177962 | -5.064291 |
TZRVOWVPEOMNQZ-UHFFFAOYSA-N | TZRVOWVPEOMNQZ | CCOc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1 | geom_drugs | true | batch1 | -4.940986 | 0.24158 | 3.784161 | 3.710596 | 0.712227 | 1.066724 | 1 | 0.997052 | 0.565217 | 1 | 2.068089 | 0 | 0 | 3.93789 | 0.455052 | 0 | 0.359501 | 0 | 0 | 6 | 20 | 3 | 2 | 0 | 0.122566 | -4.940986 |
TZVQGAFUWZDPPL-UHFFFAOYSA-N | TZVQGAFUWZDPPL | CN1C(=O)NC(=O)C2(Cc3ccccc3N3CCOCC32)C1=O | geom_drugs | true | batch1 | -4.926524 | 0.209937 | 4.565271 | 4.611507 | 0.688738 | 0.974853 | 0.807097 | 0.546344 | 0.434783 | 1 | 1.786938 | 0 | 0.020787 | 2.876745 | 0 | 0.042674 | 0.582242 | 0 | 0 | 6 | 9 | 4 | 2 | 0.180476 | 0.38035 | -4.926524 |
TZWKLUXOJQJOQW-UHFFFAOYSA-N | TZWKLUXOJQJOQW | CC(C)=CCN1CCN(CCCc2ccccc2)CC1CCO | geom_drugs | true | batch1 | -5.537396 | 0.248495 | 2.778179 | 3.805756 | 2.866106 | 1.20347 | 1 | 1 | 0.565217 | 1 | 1.800825 | 0 | 0.018741 | 5.964614 | 0.30968 | 0.126656 | 0.61303 | 0 | 0 | 3 | 29 | 1 | 0 | 0 | 0.22642 | -5.537396 |
TZZBXEPUENOQNG-UHFFFAOYSA-N | TZZBXEPUENOQNG | Cc1cccc(NC(=O)c2ccc(NCCO)c([N+](=O)[O-])c2)n1 | geom_drugs | true | batch1 | -5.869047 | 0.246373 | 4.068347 | 4.470537 | 1.008563 | 0.993806 | 1 | 0.84546 | 0.608696 | 1 | 2.045611 | 0 | 0 | 3.379143 | 0 | 0 | 0.796492 | 0 | 0 | 6 | 16 | 5 | 3 | 0.597812 | 0.315108 | -5.869047 |
TZZSRMGVRJRGPX-UHFFFAOYSA-N | TZZSRMGVRJRGPX | N/C(=N\OC(=O)CCC1CCCCC1)c1ccc([N+](=O)[O-])cc1 | geom_drugs | true | batch1 | -4.770845 | 0.212203 | 4.531995 | 4.612608 | 0.486376 | 1.057548 | 0.880858 | 0.620106 | 0.478261 | 1 | 2.032358 | 0 | 0.000178 | 7.583897 | 0.159372 | 0.043569 | 0.754253 | 0 | 0 | 4 | 11 | 4 | 0 | 0.455429 | 0.251757 | -4.770845 |
UACPDGXUCDIMPV-UHFFFAOYSA-N | UACPDGXUCDIMPV | CCN1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1 | geom_drugs | true | batch1 | -5.758153 | 0.265339 | 0.17181 | 1.625275 | 3.40874 | 1.129606 | 1 | 1 | 0.782609 | 2 | 2.065549 | 0 | 0.077657 | 4.592742 | 0.621404 | 0.126121 | 0.476314 | 0 | 0 | 10 | 28 | 6 | 2 | 0.0155 | 0.358277 | -5.758153 |
UAFLXTKCALVKOV-UHFFFAOYSA-N | UAFLXTKCALVKOV | Nc1nnc(SCC(=O)Nc2ccccc2N2CCOCC2)s1 | geom_drugs | true | batch1 | -5.057515 | 0.241982 | 3.587833 | 2.87366 | 0.589486 | 1.055685 | 1 | 0.446639 | 0.521739 | 1 | 1.940849 | 0 | 0 | 3.783786 | 0.350287 | 0 | 0.959849 | 0 | 0 | 6 | 8 | 5 | 4 | 0.397262 | 0.161567 | -5.057515 |
UAMAZXUZRFKZDN-UHFFFAOYSA-N | UAMAZXUZRFKZDN | O=C(CC(NCc1ccccn1)C(=O)O)Nc1ccccc1Cl | geom_drugs | true | batch1 | -5.484267 | 0.287852 | 0.118418 | 1.841035 | 3.363818 | 1.035814 | 1 | 0.881132 | 0.695652 | 1 | 2.065871 | 0 | 0.09981 | 2.164453 | 0.831598 | 0.130498 | 1 | 1 | 0.894425 | 6 | 15 | 6 | 4 | 0.522 | 0.162305 | -5.484267 |
UAOJEWOWOMYYHH-UHFFFAOYSA-N | UAOJEWOWOMYYHH | NC(=O)c1c(NC(=S)Nc2ccc(F)cc2)sc2c1CCCC2 | geom_drugs | true | batch1 | -4.051542 | 0.220703 | 5.517311 | 4.34434 | -0.814225 | 1.036186 | 0.911144 | 0.797642 | 0.391304 | 1 | 1.730462 | 0 | 0 | 5.698201 | 0.261241 | 0 | 0.710808 | 0 | 0 | 3 | 15 | 0 | 2 | 0 | 0.186681 | -4.051542 |
UARXKDKTPHIBCN-UHFFFAOYSA-N | UARXKDKTPHIBCN | CCN(CC)C(NC(=O)c1ccccc1)C(=O)c1ccccc1 | geom_drugs | true | batch1 | -5.036314 | 0.238267 | 4.625958 | 5.255106 | 2.086269 | 1.085362 | 0.988808 | 0.871403 | 0.478261 | 1 | 2.075117 | 0 | 0 | 7.057364 | 0.127658 | 0 | 0.134064 | 0 | 0 | 5 | 17 | 2 | 1 | 0 | 0.2241 | -5.036314 |
UASOCGWCZBVPBB-UHFFFAOYSA-N | UASOCGWCZBVPBB | FC(F)(F)c1ccccc1-n1c(CN2CCCCC2)n[nH]c1=S | geom_drugs | true | batch1 | -3.860101 | 0.258087 | 4.430563 | 5.071409 | 1.953258 | 1.020129 | 1 | 0.827654 | 0.478261 | 0 | 2.455312 | 0 | 0.009175 | 5.398675 | 0 | 0.061444 | 0.488449 | 0 | 0 | 5 | 19 | 4 | 1 | 0 | 0.220779 | -3.860101 |
UATOIQQAKKKGEC-UHFFFAOYSA-N | UATOIQQAKKKGEC | Cc1ccsc1C1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CCC2 | geom_drugs | true | batch1 | -3.437 | 0.173333 | 5.225129 | 5.168395 | 0.862028 | 1.074007 | 0.727902 | 0.64605 | 0.347826 | 1 | 1.971127 | 0 | 0 | 3.983719 | 0.085957 | 0 | 0.267472 | 1 | 0.383483 | 3 | 12 | 1 | 2 | 0.044533 | 0.236381 | -3.437 |
UAUDWYGFTPSXQT-UHFFFAOYSA-N | UAUDWYGFTPSXQT | COc1cc(SC)ccc1C(=O)NCC1(N(C)C)CCCCC1 | geom_drugs | true | batch1 | -6.049253 | 0.253255 | 0.79714 | 2.304717 | 3.148745 | 1.172961 | 1 | 1 | 0.695652 | 0 | 2.178441 | 0 | 0.006931 | 6.037823 | 0 | 0.103806 | 0.579079 | 0 | 0 | 7 | 25 | 3 | 2 | 0 | 0.34121 | -6.049253 |
UAXQKPDVMDGWGR-UHFFFAOYSA-N | UAXQKPDVMDGWGR | Cc1ccc(CC(C(=O)Nc2ccc(F)cc2)/C(N)=N/O)cc1 | geom_drugs | true | batch1 | -6.593253 | 0.267031 | 4.607204 | 5.336442 | 2.469417 | 1.021735 | 1 | 0.997052 | 0.521739 | 2 | 1.905713 | 0 | 0.073755 | 5.09903 | 0.471879 | 0.181694 | 1 | 0 | 0 | 9 | 20 | 2 | 3 | 0.184733 | 0.363393 | -6.593253 |
UAYKOODCZWRVOR-UHFFFAOYSA-N | UAYKOODCZWRVOR | C=C(C)CNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2 | geom_drugs | true | batch1 | -5.244968 | 0.242744 | 3.541261 | 3.697032 | 1.272393 | 1.106753 | 1 | 1 | 0.565217 | 1 | 1.909519 | 0 | 0.004621 | 5.766621 | 0.077578 | 0.047974 | 0.484076 | 0 | 0 | 9 | 21 | 2 | 3 | 0.021667 | 0.191231 | -5.244968 |
UAYXRLYZQKWDKN-UHFFFAOYSA-N | UAYXRLYZQKWDKN | NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccccc2)CC1 | geom_drugs | true | batch1 | -7.409717 | 0.270501 | 2.760598 | 3.463576 | 1.69193 | 1.091498 | 1 | 1 | 0.652174 | 1 | 2.015609 | 0 | 0.065709 | 3.496802 | 0.670352 | 0.067172 | 1 | 0 | 0 | 6 | 23 | 3 | 2 | 0.0664 | 0.209025 | -7.409717 |
UBIHKRNMOBGMGQ-UHFFFAOYSA-N | UBIHKRNMOBGMGQ | CCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccccc21 | geom_drugs | true | batch1 | -4.312483 | 0.193537 | 4.89581 | 5.27013 | 1.265892 | 0.905892 | 0.707545 | 0.620106 | 0.347826 | 1 | 1.839512 | 0 | 0.003663 | 5.871288 | 0.308236 | 0.021806 | 1 | 0 | 0 | 1 | 10 | 1 | 1 | 0 | 0.133905 | -4.312483 |
UBKPNZKZPFGSEQ-UHFFFAOYSA-N | UBKPNZKZPFGSEQ | CC(C)(C)C1CCc2c(sc3nc(SCC(N)=O)nc(N)c23)C1 | geom_drugs | true | batch1 | -5.590446 | 0.240569 | 4.655217 | 5.121414 | 1.579441 | 1.113634 | 1 | 1 | 0.565217 | 1 | 1.751225 | 0 | 0 | 10.528831 | 0.181997 | 0 | 0.232237 | 0 | 0 | 9 | 27 | 0 | 1 | 0 | 0.164257 | -5.590446 |
UBPUFJUMTJUBND-UHFFFAOYSA-N | UBPUFJUMTJUBND | COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccccc1 | geom_drugs | true | batch1 | -3.521836 | 0.143947 | 5.542815 | 4.860821 | 1.056685 | 0.965735 | 0.571072 | 0.571072 | 0.304348 | 1 | 2.084056 | 0 | 0.002099 | 6.719801 | 0.600129 | 0.046457 | 0.245342 | 0 | 0 | 2 | 9 | 0 | 1 | 0 | 0.2001 | -3.521836 |
UBRXXSOHSLIYAK-UHFFFAOYSA-N | UBRXXSOHSLIYAK | CCN1CCN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)CC1 | geom_drugs | true | batch1 | -5.870171 | 0.295766 | 1.290231 | 2.662463 | 3.160256 | 1.128975 | 1 | 1 | 0.73913 | 1 | 2.016486 | 0 | 0.12304 | 3.251655 | 0.588606 | 0.123122 | 0.523142 | 0 | 0 | 12 | 25 | 6 | 2 | 0.0155 | 0.41202 | -5.870171 |
UBTQVKAPWCJWAX-VCHYOVAHSA-N | UBTQVKAPWCJWAX | Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(C(=O)O)cc1 | geom_drugs | true | batch1 | -4.963509 | 0.252181 | 0.898564 | 2.4526 | 3.126887 | 1.050925 | 1 | 0.867335 | 0.608696 | 0 | 2.282309 | 0 | 0 | 4.70501 | 0 | 0 | 0.311276 | 0 | 0 | 2 | 15 | 3 | 2 | 0.1372 | 0.223495 | -4.963509 |
UCDILTWKMCJXJL-UHFFFAOYSA-N | UCDILTWKMCJXJL | COc1cc(OC)cc(C(=O)NNC(=S)NCc2ccco2)c1 | geom_drugs | true | batch1 | -5.169276 | 0.242671 | 3.643836 | 4.384853 | 2.393906 | 1.040688 | 1 | 0.64605 | 0.565217 | 1 | 2.044111 | 0 | 0 | 5.03507 | 0.282284 | 0 | 0.650249 | 0 | 0 | 3 | 12 | 5 | 2 | 0.294762 | 0.247396 | -5.169276 |
UCLCCNKHNLUDEO-UHFFFAOYSA-N | UCLCCNKHNLUDEO | COC(=O)Cc1ccc(NC(=S)NCc2ccc(F)cc2)cc1 | geom_drugs | true | batch1 | -5.325449 | 0.261464 | 2.645534 | 4.1331 | 2.699376 | 1.04952 | 1 | 0.819517 | 0.565217 | 1 | 2.097229 | 0 | 0.042713 | 3.090109 | 0.473325 | 0.042842 | 0.731422 | 0 | 0 | 4 | 15 | 3 | 1 | 0 | 0.149803 | -5.325449 |
UCONFJFBLBYINZ-UHFFFAOYSA-N | UCONFJFBLBYINZ | Cn1nnnc1SCC(=O)N1CCN(Cc2ccccc2)CC1 | geom_drugs | true | batch1 | -5.574806 | 0.307552 | 3.753516 | 4.421933 | 2.208471 | 1.071541 | 1 | 1 | 0.565217 | 0 | 2.291679 | 0 | 0.124717 | 2.641437 | 0.686295 | 0.134835 | 1 | 0 | 0 | 1 | 26 | 2 | 2 | 0.034048 | 0.137543 | -5.574806 |
UCRNYRUORXGWRQ-UHFFFAOYSA-N | UCRNYRUORXGWRQ | N#Cc1nccnc1N1CCN(C(=O)Nc2ccccc2)CC1 | geom_drugs | true | batch1 | -5.296112 | 0.263333 | 2.511697 | 3.744409 | 3.096382 | 0.994839 | 1 | 1 | 0.652174 | 0 | 2.384498 | 0 | 0.015721 | 2.07315 | 0.00883 | 0.043188 | 0.721446 | 0 | 0 | 5 | 22 | 4 | 2 | 0.239524 | 0.177625 | -5.296112 |
UCTXCMVBDKEYNC-UHFFFAOYSA-N | UCTXCMVBDKEYNC | Cc1ccc(CN2CCN(Cc3ccncc3)CC2CCO)o1 | geom_drugs | true | batch1 | -6.119949 | 0.285359 | 2.965001 | 3.432452 | 1.679003 | 1.103885 | 1 | 1 | 0.608696 | 1 | 1.638184 | 0 | 0.099222 | 3.998599 | 0.552639 | 0.116373 | 1 | 0 | 0 | 7 | 25 | 3 | 2 | 0 | 0.155396 | -6.119949 |
UDANXCXZROPWNT-UHFFFAOYSA-N | UDANXCXZROPWNT | CCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 | geom_drugs | true | batch1 | -6.022905 | 0.251055 | 0.780803 | 1.53474 | 3.415296 | 1.085821 | 1 | 1 | 0.652174 | 0 | 2.161333 | 0 | 0 | 2.289358 | 0 | 0 | 0.612524 | 0 | 0 | 5 | 21 | 3 | 3 | 0 | 0.157604 | -6.022905 |
UDCIYVVYDCXLSX-KAMYIIQDSA-N | UDCIYVVYDCXLSX | CCCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N | geom_drugs | true | batch1 | -4.257596 | 0.250162 | 3.321088 | 4.259038 | 2.397928 | 1.165907 | 1 | 0.771698 | 0.565217 | 0 | 2.11685 | 0 | 0 | 4.500305 | 0 | 0 | 0.551304 | 0 | 0 | 8 | 15 | 5 | 3 | 0.449167 | 0.204691 | -4.257596 |
UDEJMUPWFWOMJX-UHFFFAOYSA-N | UDEJMUPWFWOMJX | Cc1cc([N+](=O)[O-])cc2c1NC(c1ccccn1)C1CC=CC21 | geom_drugs | true | batch1 | -4.765748 | 0.236152 | 5.124638 | 4.887951 | 0.711735 | 0.995814 | 1 | 0.871403 | 0.478261 | 2 | 2.004627 | 0 | 0 | 7.701647 | 0.455903 | 0 | 0.809464 | 0 | 0 | 3 | 17 | 2 | 1 | 0.053733 | 0.083958 | -4.765748 |
UDMBCSSLTHHNCD-KQYNXXCUSA-N | UDMBCSSLTHHNCD | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | geom_drugs | true | batch1 | -6.38694 | 0.220952 | 2.415025 | 3.252696 | 2.791019 | 0.961548 | 1 | 0.819517 | 0.695652 | 4 | 1.575329 | 0 | 0 | 8.027425 | 0.206419 | 0 | 0.390005 | 0 | 0 | 3 | 15 | 7 | 4 | 1 | 0.126395 | -6.38694 |
UDMBCSSLTHHNCD-UHFFFAOYSA-M | UDMBCSSLTHHNCD | Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])O)C(O)C1O | geom_drugs | true | batch1 | -6.557045 | 0.244357 | 2.135723 | 3.457393 | 2.173273 | 0.944287 | 1 | 0.893278 | 0.782609 | 2 | 1.770999 | 0 | 0 | 3.764387 | 0.15285 | 0 | 0.355223 | 1 | 0.323578 | 6 | 16 | 8 | 5 | 1 | 0.124081 | -6.557045 |
UDMBCSSLTHHNCD-UHFFFAOYSA-N | UDMBCSSLTHHNCD | Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O | geom_drugs | true | batch1 | -6.557045 | 0.241429 | 2.135723 | 3.457393 | 2.173273 | 0.958882 | 1 | 0.893278 | 0.782609 | 2 | 1.770999 | 0 | 0 | 3.764387 | 0.15285 | 0 | 0.355223 | 1 | 0.323578 | 6 | 16 | 8 | 5 | 1 | 0.124275 | -6.557045 |
UDMBCSSLTHHNCD-VTHZCTBJSA-N | UDMBCSSLTHHNCD | Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | geom_drugs | true | batch1 | -6.292093 | 0.251929 | 1.91769 | 3.176169 | 2.536329 | 0.956186 | 1 | 0.84546 | 0.73913 | 1 | 1.7702 | 0 | 0 | 2.973771 | 0.657108 | 0 | 0.530383 | 0 | 0 | 2 | 16 | 8 | 4 | 1 | 0.085425 | -6.292093 |
UDSLDAWTPGHEOA-UHFFFAOYSA-N | UDSLDAWTPGHEOA | COc1ccc2c(c1)c(C(=O)C(C)N1CCCCC1)c(C)n2C | geom_drugs | true | batch1 | -3.902087 | 0.274444 | 4.264068 | 4.169194 | 0.86267 | 1.112057 | 1 | 1 | 0.478261 | 0 | 2.264673 | 0 | 0.053011 | 2.548346 | 0.048071 | 0.117896 | 1 | 0 | 0 | 8 | 24 | 2 | 2 | 0 | 0.198082 | -3.902087 |
UECHFQFDLNJJIO-CAPFRKAQSA-N | UECHFQFDLNJJIO | CCCCCC(=O)N/N=C(\C)c1ccc(N2CCCCC2)cc1 | geom_drugs | true | batch1 | -3.438906 | 0.250175 | 0.448347 | 1.386462 | 3.276102 | 1.162982 | 1 | 0.997052 | 0.608696 | 0 | 2.248641 | 0 | 0 | 4.021387 | 0.426873 | 0 | 0.497429 | 0 | 0 | 11 | 20 | 4 | 1 | 0 | 1 | -3.438906 |
UEKDCUHVKVZWHA-UHFFFAOYSA-N | UEKDCUHVKVZWHA | CCCn1nc(Oc2nc(NCC)nc(NCC)n2)ccc1=O | geom_drugs | true | batch1 | -5.548006 | 0.246191 | 1.106658 | 1.315364 | 2.764564 | 1.050781 | 1 | 0.693868 | 0.695652 | 2 | 1.812855 | 0 | 0.031119 | 2.238106 | 0.367234 | 0.039218 | 1 | 0 | 0 | 2 | 12 | 8 | 3 | 0.694074 | 0.398611 | -5.548006 |
UELLKKFKHBMXBM-UHFFFAOYSA-N | UELLKKFKHBMXBM | N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)Cc1ccc(Cl)cc1 | geom_drugs | true | batch1 | -4.882638 | 0.24875 | 2.221124 | 3.025385 | 1.840294 | 1.071111 | 1 | 0.919222 | 0.608696 | 1 | 2.091888 | 0 | 0.01624 | 2.05896 | 0.08522 | 0.044976 | 0.305345 | 0 | 0 | 6 | 17 | 4 | 2 | 0.078 | 0.328171 | -4.882638 |
UEOPPCJZBYLTCH-UHFFFAOYSA-N | UEOPPCJZBYLTCH | CC1=C(C(=O)N2CCOCC2)C(c2ccc(O)cc2)NC(=S)N1 | geom_drugs | true | batch1 | -5.295358 | 0.242364 | 3.128952 | 4.157593 | 1.91258 | 1.046882 | 1 | 1 | 0.652174 | 1 | 2.05305 | 0 | 0 | 6.549387 | 0.685897 | 0 | 1 | 0 | 0 | 10 | 24 | 4 | 4 | 0.153667 | 0.309957 | -5.295358 |
UESNROSHBRNIFW-UHFFFAOYSA-N | UESNROSHBRNIFW | O=C(NCCCN1CCOCC1)c1sc2cc(Cl)ccc2c1Cl | geom_drugs | true | batch1 | -5.857966 | 0.26869 | 1.157136 | 2.35739 | 2.996882 | 1.103054 | 1 | 1 | 0.695652 | 0 | 2.232056 | 0 | 0.039929 | 5.372842 | 0.398086 | 0.129985 | 0.887655 | 0 | 0 | 3 | 21 | 2 | 2 | 0 | 0.115889 | -5.857966 |
UFBGSYVEMPFLMM-UHFFFAOYSA-N | UFBGSYVEMPFLMM | COc1cccc(COCC(O)CN2CCC(C(N)=O)CC2)c1 | geom_drugs | true | batch1 | -5.999161 | 0.260343 | 3.49213 | 3.623262 | 1.2922 | 1.1161 | 1 | 1 | 0.565217 | 2 | 1.918592 | 0 | 0.066234 | 3.136147 | 0 | 0.132602 | 0.803447 | 0 | 0 | 6 | 22 | 4 | 2 | 0.278 | 0.169731 | -5.999161 |
UFIPVOLNUYINIV-UHFFFAOYSA-N | UFIPVOLNUYINIV | COc1ccc(C2SCCN2C(=S)Nc2ccc(F)cc2)cc1 | geom_drugs | true | batch1 | -4.538656 | 0.251605 | 4.331007 | 5.648458 | 2.254496 | 1.065979 | 1 | 0.770482 | 0.521739 | 0 | 2.273243 | 0 | 0 | 4.599852 | 0.277368 | 0 | 0.613959 | 0 | 0 | 4 | 14 | 2 | 2 | 0 | 0.215784 | -4.538656 |
UFMQWLIDSQXQNS-UHFFFAOYSA-O | UFMQWLIDSQXQNS | CC(C)C1CC(CC[NH+]2CCCCC2)(c2ccccc2)CCO1 | geom_drugs | true | batch1 | -4.490123 | 0.25546 | 4.552699 | 5.056312 | 1.221433 | 1.206996 | 1 | 1 | 0.478261 | 1 | 1.749951 | 0 | 0.034233 | 5.470372 | 0.447506 | 0.124191 | 1 | 0 | 0 | 5 | 21 | 0 | 1 | 0 | 0.185718 | -4.490123 |
UGASWLQZHCWGCA-LDADJPATSA-N | UGASWLQZHCWGCA | Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(N(C)C)cc2)c1 | geom_drugs | true | batch1 | -4.716856 | 0.250883 | 0.384584 | 1.742002 | 3.311635 | 1.093993 | 1 | 0.919222 | 0.652174 | 0 | 2.304498 | 0 | 0 | 3.445384 | 0.386929 | 0 | 0.500876 | 0 | 0 | 3 | 17 | 4 | 0 | 0.0236 | 0.227154 | -4.716856 |
UGBADRRMQZZHES-UHFFFAOYSA-N | UGBADRRMQZZHES | CCOC(=O)NC(Nc1cc(C)ccn1)(C(F)(F)F)C(F)(F)F | geom_drugs | true | batch1 | -4.460855 | 0.271537 | 1.994884 | 3.236156 | 2.171203 | 0.938036 | 1 | 1 | 0.782609 | 2 | 1.717138 | 0 | 0.057229 | 3.104929 | 0.522222 | 0.057358 | 1 | 0 | 0 | 6 | 20 | 4 | 1 | 0.043333 | 0.263375 | -4.460855 |
UGCIJWMHXLSZSU-ZROIWOOFSA-N | UGCIJWMHXLSZSU | CCOC(=O)C(C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | geom_drugs | true | batch1 | -5.195601 | 0.264917 | 3.225177 | 2.060167 | 1.201905 | 1.002323 | 1 | 1 | 0.652174 | 0 | 2.325166 | 0 | 0.020969 | 1.350107 | 0.936819 | 0.049332 | 1 | 1 | 0.305694 | 13 | 24 | 4 | 1 | 0.513133 | 0.198044 | -5.195601 |
UGIXWPMCTBKQBZ-UHFFFAOYSA-N | UGIXWPMCTBKQBZ | O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc(F)cc1 | geom_drugs | true | batch1 | -4.49347 | 0.221098 | 4.6011 | 3.550139 | 0.250139 | 0.968573 | 0.845306 | 0.620106 | 0.434783 | 0 | 2.25251 | 0 | 0 | 4.210718 | 0.188388 | 0 | 0.912854 | 0 | 0 | 8 | 11 | 3 | 4 | 0.253833 | 0.095315 | -4.49347 |
UGJSQTWEEILOEH-UHFFFAOYSA-N | UGJSQTWEEILOEH | Cc1cc(C)nc(NC2=NCC(=O)N2c2cc(Cl)cc(Cl)c2)n1 | geom_drugs | true | batch1 | -2.884801 | 0.132185 | 5.791745 | 4.7501 | 1.041741 | 1.01643 | 0.551777 | 0.346934 | 0.304348 | 1 | 2.055073 | 0 | 0 | 2.014861 | 0.596355 | 0 | 0.857803 | 0 | 0 | 4 | 6 | 3 | 1 | 0.087333 | 0.211541 | -2.884801 |
UGKMYUJQGDQJGQ-UHFFFAOYSA-N | UGKMYUJQGDQJGQ | O=C(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1 | geom_drugs | true | batch1 | -6.264603 | 0.304041 | 2.077302 | 1.654298 | 3.185026 | 1.087111 | 1 | 1 | 0.652174 | 0 | 2.204362 | 0 | 0.117812 | 3.185831 | 0.82691 | 0.117818 | 0.734531 | 0 | 0 | 8 | 23 | 3 | 2 | 0 | 0.415192 | -6.264603 |
UGNOIWDBXRDJBV-UHFFFAOYSA-N | UGNOIWDBXRDJBV | O=C(NC(=S)NNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1 | geom_drugs | true | batch1 | -5.092491 | 0.253813 | 2.115581 | 3.413301 | 2.234287 | 1.022136 | 1 | 0.667924 | 0.608696 | 0 | 2.151998 | 0 | 0 | 5.710306 | 0.277682 | 0 | 0.731577 | 0 | 0 | 2 | 10 | 5 | 2 | 0.478452 | 0.330856 | -5.092491 |
UGRXHHAOVFCCOU-UHFFFAOYSA-N | UGRXHHAOVFCCOU | Cc1cccc(NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)c1 | geom_drugs | true | batch1 | -6.114643 | 0.211478 | 5.22874 | 5.570877 | 1.979859 | 1.009634 | 0.946697 | 0.771698 | 0.434783 | 3 | 1.811506 | 0 | 0 | 9.690852 | 0.327766 | 0 | 0.366906 | 0 | 0 | 5 | 15 | 1 | 1 | 0.086429 | 0.566324 | -6.114643 |
UGXGHBWOZDIBTC-UHFFFAOYSA-O | UGXGHBWOZDIBTC | OC(C#CC[NH+]1CCCCCC1)(c1ccccc1)C1CCCC1 | geom_drugs | true | batch1 | -4.953886 | 0.260068 | 4.591794 | 4.143592 | 0.862735 | 1.167283 | 1 | 0.945165 | 0.478261 | 2 | 1.755576 | 0 | 0.06647 | 4.714564 | 0.67056 | 0.117945 | 1 | 0 | 0 | 8 | 18 | 1 | 2 | 0 | 0.139841 | -4.953886 |
UHGGFMAPBFYNMG-UHFFFAOYSA-O | UHGGFMAPBFYNMG | O=C1CC(c2ccccc2)CC2=C1CN(C1CCCCC1)C[NH2+]2 | geom_drugs | true | batch1 | -6.608997 | 0.220632 | 4.346862 | 2.866637 | 0.162209 | 1.108961 | 1 | 1 | 0.521739 | 3 | 1.740107 | 0 | 0 | 4.41264 | 0.693755 | 0 | 1 | 1 | 0.371275 | 9 | 21 | 0 | 2 | 0 | 0.166802 | -6.608997 |
UHGNOPKYKHJPRV-UHFFFAOYSA-N | UHGNOPKYKHJPRV | CCCCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12 | geom_drugs | true | batch1 | -5.247366 | 0.239875 | 4.184119 | 4.953154 | 2.133225 | 1.096946 | 1 | 0.719811 | 0.521739 | 2 | 1.689477 | 0 | 0.020106 | 2.868734 | 0 | 0.04133 | 0.809891 | 0 | 0 | 5 | 13 | 4 | 2 | 0.1492 | 0.248833 | -5.247366 |
UHLHPOAKYMBUPI-HMMYKYKNSA-N | UHLHPOAKYMBUPI | COc1cccc(NC(=S)N/N=C2\CC3CCC2(C)C3(C)C)c1 | geom_drugs | true | batch1 | -5.992135 | 0.240418 | 3.977178 | 3.36612 | 0.195807 | 1.126939 | 1 | 1 | 0.608696 | 1 | 1.879235 | 0 | 0 | 3.643783 | 0.495989 | 0 | 1 | 0 | 0 | 17 | 27 | 2 | 2 | 0 | 0.199907 | -5.992135 |
UHMLMCVLLPYVOJ-CMDGGOBGSA-N | UHMLMCVLLPYVOJ | Cc1c(N/C=C/C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C | geom_drugs | true | batch1 | -6.709455 | 0.250633 | 1.827521 | 2.777161 | 2.012107 | 0.973505 | 1 | 1 | 0.73913 | 1 | 2.066241 | 0 | 0.003611 | 5.293281 | 0.649459 | 0.010799 | 0.644016 | 0 | 0 | 8 | 24 | 4 | 1 | 0 | 0.174765 | -6.709455 |
UHNOHCDBXDQTMX-UHFFFAOYSA-N | UHNOHCDBXDQTMX | CCCCc1cc(=O)oc2c(CN(CC)CC)c(O)c(Cl)cc12 | geom_drugs | true | batch1 | -4.536881 | 0.285422 | 3.110135 | 3.631892 | 1.525428 | 1.126882 | 1 | 1 | 0.608696 | 0 | 2.179765 | 0 | 0.077785 | 2.740465 | 0.719884 | 0.082002 | 1 | 1 | 0.266563 | 13 | 23 | 2 | 2 | 0 | 0.252221 | -4.536881 |
UHOJYDWGFYKRCS-UHFFFAOYSA-N | UHOJYDWGFYKRCS | O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCC1 | geom_drugs | true | batch1 | -4.816221 | 0.311342 | 0.732957 | 2.279343 | 2.983913 | 1.078222 | 1 | 0.771698 | 0.565217 | 1 | 1.828628 | 0 | 0.15578 | 3.483902 | 0.477514 | 0.158951 | 1 | 0 | 0 | 2 | 15 | 4 | 2 | 0 | 0.070288 | -4.816221 |
UHRWBDDUPLXXQE-UHFFFAOYSA-N | UHRWBDDUPLXXQE | CC1CCC(C(C)C)C(OC(=O)CSc2nc(N)cc(=O)[nH]2)C1 | geom_drugs | true | batch1 | -5.371354 | 0.257233 | 3.157761 | 4.455044 | 2.201904 | 1.128918 | 1 | 0.546344 | 0.565217 | 0 | 2.100459 | 0 | 0.015186 | 4.154649 | 0.276527 | 0.038145 | 0.448474 | 0 | 0 | 4 | 10 | 6 | 2 | 0.6345 | 0.155146 | -5.371354 |
UHSDTBNJNNJWAR-UHFFFAOYSA-N | UHSDTBNJNNJWAR | O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(F)c1 | geom_drugs | true | batch1 | -6.692415 | 0.296082 | 3.524172 | 2.402318 | 2.358864 | 1.025577 | 1 | 1 | 0.565217 | 1 | 1.848148 | 0 | 0.116686 | 2.83819 | 0.711436 | 0.120568 | 0.581319 | 0 | 0 | 10 | 23 | 3 | 3 | 0 | 0.170714 | -6.692415 |
UHZUEYHZPJROHU-UHFFFAOYSA-O | UHZUEYHZPJROHU | CC1CCC[NH+](CC(O)COCC2COc3ccccc3O2)C1 | geom_drugs | true | batch1 | -4.808828 | 0.255575 | 0.784154 | 2.520838 | 2.864777 | 1.119742 | 1 | 1 | 0.695652 | 0 | 2.258225 | 0 | 0.011291 | 6.285753 | 0.069566 | 0.12206 | 0.132828 | 1 | 0.282174 | 10 | 24 | 5 | 4 | 0 | 0.17988 | -4.808828 |
UIDGDIOJHRMJNV-UHFFFAOYSA-N | UIDGDIOJHRMJNV | COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1OC | geom_drugs | true | batch1 | -5.583653 | 0.242551 | 3.822499 | 4.629426 | 2.750746 | 1.043039 | 1 | 0.897347 | 0.565217 | 1 | 1.933666 | 0 | 0 | 4.681078 | 0.22675 | 0 | 0.494331 | 0 | 0 | 6 | 18 | 4 | 2 | 0.138667 | 0.180557 | -5.583653 |
UIDHNUDMQLELJC-UHFFFAOYSA-N | UIDHNUDMQLELJC | CN1CCN(CCCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 | geom_drugs | true | batch1 | -4.712864 | 0.255857 | 1.812312 | 2.780916 | 2.923182 | 1.075183 | 1 | 1 | 0.695652 | 1 | 2.068555 | 0 | 0.032297 | 1.271732 | 0.69758 | 0.08182 | 1 | 0 | 0 | 13 | 26 | 5 | 3 | 0.320313 | 0.134248 | -4.712864 |
UIFJFUGADRJPRR-JXMROGBWSA-N | UIFJFUGADRJPRR | COc1cccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)c1 | geom_drugs | true | batch1 | -4.816782 | 0.237942 | 4.339455 | 2.784737 | -0.170151 | 1.022222 | 0.976542 | 0.771698 | 0.478261 | 1 | 2.09819 | 0 | 0 | 4.755248 | 0.590028 | 0 | 0.752166 | 0 | 0 | 10 | 15 | 3 | 2 | 0 | 0.143279 | -4.816782 |
UIHORNPAHDFGLP-MFUUIURDSA-N | UIHORNPAHDFGLP | CCN1C(=O)/C(=C/C=C2/Sc3ccccc3N2CCO)SC1=S | geom_drugs | true | batch1 | -6.171371 | 0.241017 | 2.294945 | 3.722829 | 2.691571 | 1.087512 | 1 | 0.871403 | 0.652174 | 1 | 1.8828 | 0 | 0 | 4.12471 | 0.334837 | 0 | 0.456596 | 0 | 0 | 5 | 17 | 3 | 2 | 0 | 0.16516 | -6.171371 |
UIMNTCVSPCBWKJ-UHFFFAOYSA-N | UIMNTCVSPCBWKJ | O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NCC1CCCO1 | geom_drugs | true | batch1 | -4.091802 | 0.239844 | 4.75944 | 4.698523 | 0.943168 | 0.966767 | 0.919115 | 0.775767 | 0.391304 | 0 | 2.217612 | 0 | 0.000003 | 8.928535 | 0.203507 | 0.01894 | 0.259649 | 0 | 0 | 6 | 17 | 2 | 2 | 0.183524 | 0.142576 | -4.091802 |
UINFADQQGDFSPV-UHFFFAOYSA-O | UINFADQQGDFSPV | Clc1ccccc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 | geom_drugs | true | batch1 | -6.73398 | 0.31644 | 3.339938 | 2.987097 | 3.128719 | 1.060703 | 1 | 1 | 0.608696 | 0 | 2.378357 | 0 | 0.143668 | 2.95301 | 0.773209 | 0.145876 | 1 | 0 | 0 | 7 | 26 | 2 | 2 | 0 | 0.134734 | -6.73398 |
UIOJEXKUHMUQHC-UHFFFAOYSA-N | UIOJEXKUHMUQHC | CC(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1 | geom_drugs | true | batch1 | -6.836256 | 0.266503 | 2.922116 | 3.687815 | 3.272638 | 1.118853 | 1 | 1 | 0.565217 | 1 | 1.752811 | 0 | 0.057773 | 4.051943 | 0 | 0.138536 | 0.762316 | 0 | 0 | 2 | 26 | 2 | 2 | 0 | 0.153356 | -6.836256 |
UISREYDTYDWHDS-UHFFFAOYSA-N | UISREYDTYDWHDS | COc1ccccc1C(=O)C1CCCN(Cc2cnc(C)s2)C1 | geom_drugs | true | batch1 | -5.33733 | 0.283795 | 1.576012 | 2.888304 | 3.078934 | 1.098265 | 1 | 1 | 0.73913 | 0 | 2.292917 | 0 | 0.073315 | 2.954756 | 0.581944 | 0.074426 | 1 | 0 | 0 | 8 | 32 | 3 | 2 | 0 | 0.517109 | -5.33733 |
UIVOXURRYWHGRC-UHFFFAOYSA-N | UIVOXURRYWHGRC | O=S1(=O)CC(NCc2ccccc2)C(Nc2ccc(Cl)cc2)C1 | geom_drugs | true | batch1 | -5.508944 | 0.231071 | 4.904412 | 6.11351 | 2.04379 | 1.085133 | 1 | 0.92329 | 0.434783 | 2 | 1.915529 | 0 | 0 | 6.730101 | 0 | 0 | 1 | 0 | 0 | 1 | 19 | 1 | 0 | 0 | 0.158607 | -5.508944 |
UJEFZKJJQQWHML-UHFFFAOYSA-N | UJEFZKJJQQWHML | CC(C)Nc1nc(Oc2cccc(Cl)c2Cl)cc(C(F)(F)F)n1 | geom_drugs | true | batch1 | -5.454483 | 0.24515 | 3.383404 | 4.114836 | 1.771865 | 1.008201 | 1 | 0.916805 | 0.608696 | 1 | 2.065753 | 0 | 0.000488 | 6.763188 | 0.365056 | 0.011667 | 0.639622 | 0 | 0 | 4 | 14 | 3 | 2 | 0 | 0.163568 | -5.454483 |
UJFCIOTZSVBKRG-UHFFFAOYSA-N | UJFCIOTZSVBKRG | COC(=O)c1ccc(NC(=S)NNC(=O)c2ccccc2)cc1 | geom_drugs | true | batch1 | -4.83492 | 0.258286 | 3.060472 | 3.00304 | 0.958492 | 1.021534 | 1 | 0.76763 | 0.565217 | 1 | 2.033569 | 0 | 0.032067 | 1.936137 | 0.682612 | 0.047807 | 0.512362 | 0 | 0 | 5 | 13 | 4 | 2 | 0.216222 | 0.256132 | -4.83492 |
UJIFTMKGZMKICP-UHFFFAOYSA-N | UJIFTMKGZMKICP | CCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1ccccc1 | geom_drugs | true | batch1 | -4.492486 | 0.24108 | 4.140055 | 4.925896 | 2.008512 | 1.09319 | 1 | 0.969893 | 0.521739 | 1 | 1.849744 | 0 | 0.000403 | 7.014565 | 0.082008 | 0.030608 | 0.165915 | 0 | 0 | 1 | 17 | 1 | 2 | 0 | 0.153358 | -4.492486 |
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