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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ZUZZLSUXLRHKNG-UHFFFAOYSA-N | ZUZZLSUXLRHKNG | Cc1ccc(Nc2ccc(C(=O)NC3CCCCC3)cn2)cc1 | geom_drugs | true | batch1 | -5.463814 | 0.241217 | 3.146273 | 3.897365 | 3.129739 | 1.07914 | 1 | 1 | 0.608696 | 1 | 2.063629 | 0 | 0 | 6.289716 | 0.161883 | 0 | 0.529316 | 0 | 0 | 3 | 22 | 2 | 2 | 0 | 0.19746 | -5.463814 |
ZVCFTISUVIHEQX-UHFFFAOYSA-N | ZVCFTISUVIHEQX | CC(=O)c1cccc(NC(=O)C(NC(C)C)c2ccccc2)c1 | geom_drugs | true | batch1 | -5.881407 | 0.227973 | 4.869328 | 4.106331 | -0.172438 | 1.083412 | 0.915046 | 0.771698 | 0.434783 | 2 | 2.031278 | 0 | 0.040223 | 5.296748 | 0.709984 | 0.120726 | 1 | 0 | 0 | 4 | 15 | 2 | 2 | 0 | 0.149966 | -5.881407 |
ZVFFQIXZHATXBE-UHFFFAOYSA-N | ZVFFQIXZHATXBE | CN1CCC(OC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1 | geom_drugs | true | batch1 | -6.057735 | 0.267297 | 0.918138 | 1.145507 | 2.943459 | 1.03848 | 1 | 1 | 0.73913 | 0 | 2.478238 | 0 | 0.03224 | 2.616193 | 0 | 0.070215 | 0.82258 | 0 | 0 | 0 | 19 | 5 | 2 | 0 | 0.127832 | -6.057735 |
ZVFPPJFNLGIZBO-UHFFFAOYSA-N | ZVFPPJFNLGIZBO | COC(=O)c1ccc(NC(CC(C)C)C(=O)OC)c([N+](=O)[O-])c1 | geom_drugs | true | batch1 | -4.169943 | 0.250754 | 4.405137 | 5.532723 | 2.364274 | 1.054624 | 0.974977 | 0.745755 | 0.521739 | 0 | 2.306225 | 0 | 0.011078 | 4.931316 | 0 | 0.046876 | 0.49001 | 0 | 0 | 1 | 14 | 4 | 1 | 0.398083 | 0.155428 | -4.169943 |
ZVLNEMNGGANIME-UHFFFAOYSA-N | ZVLNEMNGGANIME | CC(=O)N1CCN(Cc2nc3ccc(Cl)cc3n2CCO)CC1 | geom_drugs | true | batch1 | -5.699915 | 0.251439 | 0.170454 | 1.754148 | 3.337918 | 1.071226 | 1 | 1 | 0.826087 | 0 | 2.22618 | 0 | 0 | 4.337601 | 0.711234 | 0 | 0.24334 | 1 | 0.567915 | 10 | 29 | 5 | 3 | 0.022222 | 0.106253 | -5.699915 |
ZVPBNTMCHWOUPC-UHFFFAOYSA-N | ZVPBNTMCHWOUPC | COc1ccc(CNc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1 | geom_drugs | true | batch1 | -5.940727 | 0.254834 | 2.615042 | 3.963211 | 2.382717 | 1.00929 | 1 | 1 | 0.695652 | 0 | 2.121232 | 0 | 0 | 6.321276 | 0.254963 | 0 | 0.602048 | 0 | 0 | 4 | 22 | 3 | 2 | 0.293429 | 0.308888 | -5.940727 |
ZVWOZLYROYRCKN-UHFFFAOYSA-O | ZVWOZLYROYRCKN | COC(=O)c1c(C)[nH]c(C(=O)C(C)[N+]23CCN(CC2)CC3)c1C | geom_drugs | true | batch1 | -5.867144 | 0.246404 | 0.812591 | 2.336147 | 2.993607 | 1.105434 | 1 | 1 | 0.869565 | 1 | 2.05685 | 0 | 0.012709 | 5.48703 | 0.300409 | 0.046991 | 0.723279 | 0 | 0 | 14 | 30 | 5 | 3 | 0.033333 | 0.213838 | -5.867144 |
ZVYXEYXGYWDUEV-UHFFFAOYSA-N | ZVYXEYXGYWDUEV | CN1CCN(C2CCCCC2NS(=O)(=O)c2ccccc2)CC1 | geom_drugs | true | batch1 | -4.359555 | 0.252235 | 3.729834 | 4.357165 | 1.928204 | 1.137462 | 1 | 0.797642 | 0.521739 | 0 | 2.287323 | 0 | 0.004242 | 6.318987 | 0.198061 | 0.096563 | 0.274936 | 0 | 0 | 7 | 15 | 3 | 0 | 0 | 0.307217 | -4.359555 |
ZWERSZHUAAXQIO-VCHYOVAHSA-N | ZWERSZHUAAXQIO | COc1cccc(/C=N/NC(=S)NC2CC3CCC2C3)c1OC | geom_drugs | true | batch1 | -5.054678 | 0.23078 | 2.313151 | 3.02938 | 3.070852 | 1.099613 | 1 | 0.819517 | 0.608696 | 2 | 1.951256 | 0 | 0 | 3.857904 | 0.012952 | 0 | 0.408104 | 0 | 0 | 3 | 15 | 4 | 3 | 0 | 0.186731 | -5.054678 |
ZWNDWWBNOIJCHX-UHFFFAOYSA-N | ZWNDWWBNOIJCHX | Cc1cc(OCC(=O)O/N=C(\N)c2ccccc2)cc(C)c1Cl | geom_drugs | true | batch1 | -4.834028 | 0.270799 | 1.663488 | 2.908445 | 3.010132 | 1.053477 | 1 | 1 | 0.652174 | 0 | 2.202514 | 0 | 0.041615 | 2.796158 | 0.638479 | 0.043347 | 0.886724 | 0 | 0 | 5 | 18 | 4 | 2 | 0.185467 | 0.735184 | -4.834028 |
ZWOHYNSZEMAGMA-UHFFFAOYSA-N | ZWOHYNSZEMAGMA | Cc1ccc(CNC(=O)COC(=O)c2ccc(Cl)c(N)c2)cc1 | geom_drugs | true | batch1 | -5.296168 | 0.252953 | 1.268493 | 1.129385 | 2.876176 | 1.04648 | 1 | 0.893278 | 0.608696 | 1 | 2.005913 | 0 | 0.023487 | 2.868195 | 0 | 0.048286 | 0.518885 | 0 | 0 | 5 | 16 | 4 | 3 | 0.2856 | 0.16177 | -5.296168 |
ZWQFPOZFWKRNRG-UHFFFAOYSA-N | ZWQFPOZFWKRNRG | O=C(c1ccccc1F)N1CCN(CC2CC3C=CC2C3)CC1 | geom_drugs | true | batch1 | -7.09861 | 0.288988 | 2.741904 | 4.065213 | 2.086807 | 1.064602 | 1 | 1 | 0.652174 | 0 | 2.226029 | 0 | 0.082971 | 4.375348 | 0.456168 | 0.117196 | 1 | 0 | 0 | 6 | 24 | 3 | 2 | 0 | 0.124361 | -7.09861 |
ZWQKNNFOAUQNLS-CXQJBGSLSA-N | ZWQKNNFOAUQNLS | COC(=O)C(C)NC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O | geom_drugs | true | batch1 | -5.492717 | 0.259947 | 3.112469 | 4.120371 | 1.987268 | 1.069391 | 1 | 0.875472 | 0.565217 | 0 | 2.170398 | 0 | 0.018782 | 2.416515 | 0.08004 | 0.043794 | 1 | 0 | 0 | 10 | 19 | 4 | 3 | 0.039667 | 0.168295 | -5.492717 |
ZWSKQYINLNUCMK-UHFFFAOYSA-O | ZWSKQYINLNUCMK | COC(=O)C[NH+]1C(C)=Nc2ccc(Br)cc2C1c1ccccc1 | geom_drugs | true | batch1 | -3.931997 | 0.221727 | 4.819093 | 5.259307 | 1.51894 | 1.069305 | 0.872019 | 0.723084 | 0.434783 | 1 | 2.05839 | 0 | 0.027165 | 5.374018 | 0.482259 | 0.088545 | 0.226318 | 0 | 0 | 3 | 12 | 2 | 0 | 0 | 0.14079 | -3.931997 |
ZWTHQBQIPIHPBH-USZBIXTISA-N | ZWTHQBQIPIHPBH | COc1ccc(N2CCN(C(=N)/C(C(C)=O)=C(\C)O)CC2)cc1 | geom_drugs | true | batch1 | -6.741819 | 0.297401 | 1.499455 | 2.913263 | 2.974667 | 1.085878 | 1 | 1 | 0.652174 | 0 | 2.277846 | 0 | 0.102995 | 4.563511 | 0.535178 | 0.163935 | 1 | 0 | 0 | 5 | 23 | 4 | 2 | 0.187333 | 0.164307 | -6.741819 |
ZXDSEZJOSMBMRL-UHFFFAOYSA-N | ZXDSEZJOSMBMRL | COc1ccc(CCNC2CCC(c3ccccc3)CC2)cc1 | geom_drugs | true | batch1 | -5.828876 | 0.298486 | 3.304342 | 4.44796 | 1.961802 | 1.134882 | 1 | 1 | 0.565217 | 0 | 2.312597 | 0 | 0.106977 | 3.693527 | 0.567037 | 0.113694 | 1 | 0 | 0 | 4 | 26 | 1 | 1 | 0 | 0.130813 | -5.828876 |
ZXHHVALBTTZKNZ-UHFFFAOYSA-N | ZXHHVALBTTZKNZ | COc1ccc(Cl)cc1NC(=O)C(C)N1CCc2ccccc21 | geom_drugs | true | batch1 | -6.003043 | 0.241846 | 3.633839 | 3.573112 | 0.838355 | 1.059183 | 1 | 1 | 0.565217 | 1 | 1.790771 | 0 | 0 | 4.126774 | 0.429638 | 0 | 0.693191 | 0 | 0 | 11 | 22 | 2 | 2 | 0 | 0.555984 | -6.003043 |
ZXKRJNLHDKMEPP-UHFFFAOYSA-N | ZXKRJNLHDKMEPP | CN(C)CCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N | geom_drugs | true | batch1 | -5.484746 | 0.257098 | 2.540696 | 2.288118 | 2.169006 | 1.073147 | 1 | 1 | 0.652174 | 0 | 2.143124 | 0 | 0.012702 | 5.771268 | 0.202355 | 0.132661 | 0.66303 | 0 | 0 | 8 | 16 | 3 | 4 | 0.119333 | 0.172084 | -5.484746 |
ZXNOJWIAFYDARW-UHFFFAOYSA-N | ZXNOJWIAFYDARW | O=C(Nc1nnc(CCN2CCCCC2)s1)c1ccc(Br)cc1 | geom_drugs | true | batch1 | -4.42791 | 0.262759 | 1.570433 | 1.374013 | 1.9454 | 1.105319 | 1 | 0.697937 | 0.565217 | 1 | 2.004349 | 0 | 0.049051 | 4.274722 | 0 | 0.130942 | 0.352359 | 0 | 0 | 3 | 14 | 5 | 1 | 0 | 0.118192 | -4.42791 |
ZXUSSXFJJZCVCW-UHFFFAOYSA-N | ZXUSSXFJJZCVCW | CC(C)CN1CCN(Cc2cc3ccccc3[nH]2)CC1CCO | geom_drugs | true | batch1 | -6.234365 | 0.249908 | 3.751114 | 3.853801 | 1.410955 | 1.147097 | 1 | 0.971109 | 0.521739 | 1 | 1.79563 | 0 | 0.021444 | 5.268581 | 0.180017 | 0.125005 | 0.452013 | 0 | 0 | 6 | 19 | 2 | 3 | 0 | 0.096561 | -6.234365 |
ZYEPZINLLPPBMI-UHFFFAOYSA-N | ZYEPZINLLPPBMI | CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C | geom_drugs | true | batch1 | -4.351421 | 0.230016 | 4.865253 | 4.863136 | 0.812167 | 1.155441 | 0.919222 | 0.919222 | 0.434783 | 0 | 2.256358 | 0 | 0 | 6.574094 | 0.271807 | 0 | 0.487927 | 0 | 0 | 2 | 17 | 0 | 0 | 0 | 0.137192 | -4.351421 |
ZYFHWOKVVJYXCI-UHFFFAOYSA-N | ZYFHWOKVVJYXCI | Cc1ccc(CNC(=O)C2CCCN(c3cnccn3)C2)cc1 | geom_drugs | true | batch1 | -5.212405 | 0.25161 | 3.941953 | 4.403981 | 1.69321 | 1.065835 | 1 | 0.897347 | 0.478261 | 0 | 2.224841 | 0 | 0 | 5.01019 | 0.148782 | 0 | 0.627886 | 0 | 0 | 5 | 18 | 2 | 0 | 0 | 0.159202 | -5.212405 |
ZYMGZPLQRLNOFM-UHFFFAOYSA-N | ZYMGZPLQRLNOFM | Cc1nc([N+](=O)[O-])c(N2CCN(C)CC2)n1Cc1ccccc1 | geom_drugs | true | batch1 | -5.642523 | 0.258869 | 3.89158 | 4.345935 | 1.75747 | 1.050724 | 1 | 1 | 0.565217 | 0 | 2.128762 | 0 | 0.014842 | 5.864198 | 0.309848 | 0.087528 | 0.784409 | 0 | 0 | 1 | 21 | 2 | 2 | 0.035429 | 0.257417 | -5.642523 |
ZYNJOJVYVUUIJR-UHFFFAOYSA-N | ZYNJOJVYVUUIJR | Cc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1 | geom_drugs | true | batch1 | -5.132743 | 0.243295 | 2.560056 | 3.253074 | 3.405053 | 1.029849 | 1 | 0.823585 | 0.565217 | 1 | 1.959582 | 0 | 0 | 8.375964 | 0 | 0 | 0.601209 | 0 | 0 | 8 | 17 | 4 | 0 | 0.393714 | 0.281715 | -5.132743 |
ZZAZHFYLWKJNNT-UHFFFAOYSA-O | ZZAZHFYLWKJNNT | CC(C)(C)CC(C)(C)[NH2+]CC(O)COc1c(F)cc(Br)cc1F | geom_drugs | true | batch1 | -6.237795 | 0.260271 | 2.742395 | 3.850902 | 2.295381 | 1.181333 | 1 | 1 | 0.652174 | 0 | 2.106396 | 0 | 0.022581 | 5.144209 | 0 | 0.116191 | 1 | 0 | 0 | 5 | 19 | 3 | 2 | 0 | 0.265721 | -6.237795 |
ZZBWAPSFQQHTNP-UHFFFAOYSA-N | ZZBWAPSFQQHTNP | O=C(NCCNC1CCC(c2ccccc2)CC1)c1cccs1 | geom_drugs | true | batch1 | -6.268741 | 0.244884 | 3.972386 | 4.567552 | 2.487916 | 1.125333 | 1 | 1 | 0.565217 | 1 | 1.856212 | 0 | 0.009889 | 5.822088 | 0 | 0.110318 | 0.58603 | 0 | 0 | 5 | 26 | 1 | 0 | 0 | 0.132638 | -6.268741 |
ZZGLBAAOIFKIJV-UHFFFAOYSA-N | ZZGLBAAOIFKIJV | CN(C)c1nc(NS(=O)(=O)c2ccc(Cl)cc2)nc(N(C)C)n1 | geom_drugs | true | batch1 | -5.363212 | 0.241972 | 2.219432 | 3.561711 | 2.191169 | 1.055914 | 1 | 0.76763 | 0.652174 | 1 | 1.808882 | 0 | 0 | 2.112192 | 0 | 0 | 0.75937 | 0 | 0 | 2 | 12 | 5 | 1 | 0.32625 | 0.230629 | -5.363212 |
ZZILDAUKNFCVGJ-UHFFFAOYSA-N | ZZILDAUKNFCVGJ | O=S(=O)(c1ccc(NCc2ccccc2)cc1)N1CCOCC1 | geom_drugs | true | batch1 | -5.419786 | 0.251681 | 2.561457 | 2.190227 | 3.081422 | 1.063742 | 1 | 1 | 0.652174 | 0 | 2.280344 | 0 | 0 | 2.627179 | 0 | 0 | 0.809976 | 0 | 0 | 5 | 21 | 4 | 1 | 0 | 0.204646 | -5.419786 |
ZZKXJRVEIPMZLG-UHFFFAOYSA-O | ZZKXJRVEIPMZLG | Cc1ccccc1C[NH+]1CCN(C(=O)Cc2ccccc2)CC1 | geom_drugs | true | batch1 | -6.09879 | 0.307305 | 2.069457 | 3.176001 | 2.451793 | 1.108215 | 1 | 1 | 0.695652 | 0 | 2.349915 | 0 | 0.125915 | 3.298397 | 0.656255 | 0.12622 | 1 | 0 | 0 | 5 | 27 | 3 | 1 | 0 | 0.15052 | -6.09879 |
ZZLVWVGNQGLPLU-UHFFFAOYSA-N | ZZLVWVGNQGLPLU | O=C1CC(N2CCCCCC2)C(=O)N1c1ccc2c(c1)OCO2 | geom_drugs | true | batch1 | -7.334757 | 0.275222 | 0.500746 | 1.845691 | 3.338806 | 1.012961 | 1 | 1 | 0.73913 | 0 | 2.172236 | 0 | 0.046003 | 4.133337 | 0 | 0.114393 | 0.819377 | 0 | 0 | 3 | 21 | 5 | 2 | 0 | 0.164382 | -7.334757 |
ZZMGAPJJSLUDBS-UHFFFAOYSA-N | ZZMGAPJJSLUDBS | CCc1cccc(NC(=O)C2CCCN(c3cnccn3)C2)c1 | geom_drugs | true | batch1 | -5.056111 | 0.241687 | 4.633531 | 4.708252 | 1.652295 | 1.06357 | 1 | 0.92329 | 0.521739 | 1 | 1.944016 | 0 | 0 | 5.795947 | 0.320778 | 0 | 0.586843 | 0 | 0 | 4 | 19 | 3 | 1 | 0 | 0.146852 | -5.056111 |
ZZOAKLGZDQDARL-UHFFFAOYSA-N | ZZOAKLGZDQDARL | Cc1ccc(C)c(NC(=O)C2CCCN(c3cnccn3)C2)c1 | geom_drugs | true | batch1 | -5.431383 | 0.241695 | 4.333333 | 4.19851 | 0.372045 | 1.063341 | 1 | 0.971109 | 0.521739 | 1 | 1.803401 | 0 | 0 | 3.852471 | 0.425034 | 0 | 0.248084 | 0 | 0 | 8 | 19 | 2 | 2 | 0 | 0.178605 | -5.431383 |
ZZPQREZTAFKUBA-UHFFFAOYSA-N | ZZPQREZTAFKUBA | CC1(C)CC(O)CC(C)(C)N1CC(O)COCc1ccccc1 | geom_drugs | true | batch1 | -6.779174 | 0.236986 | 3.242562 | 4.371655 | 2.444462 | 1.17772 | 1 | 1 | 0.521739 | 2 | 1.751068 | 0 | 0.015258 | 5.825434 | 0.344266 | 0.085483 | 0.438872 | 0 | 0 | 8 | 22 | 2 | 2 | 0 | 0.20691 | -6.779174 |
ZZRDINJRCNXHIQ-ZHACJKMWSA-N | ZZRDINJRCNXHIQ | O=C(/C=C/c1ccccc1)NNC1=NS(=O)(=O)c2ccccc21 | geom_drugs | true | batch1 | -5.784134 | 0.190144 | 5.237555 | 5.621788 | 2.791657 | 0.986609 | 0.771698 | 0.771698 | 0.347826 | 1 | 1.946405 | 0 | 0 | 5.70778 | 0.204076 | 0 | 0.39977 | 0 | 0 | 4 | 15 | 0 | 0 | 0 | 0.14106 | -5.784134 |
ZZUHCKPTKSKMET-UHFFFAOYSA-N | ZZUHCKPTKSKMET | CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc(Br)cc1 | geom_drugs | true | batch1 | -6.59127 | 0.240129 | 0.289046 | 2.018022 | 3.256463 | 1.175025 | 1 | 1 | 0.782609 | 1 | 1.676947 | 0 | 0 | 0.677502 | 0.92326 | 0 | 1 | 1 | 0.660677 | 8 | 27 | 4 | 3 | 0 | 0.335143 | -6.59127 |
ZZUQNIQGUAJCHE-UHFFFAOYSA-N | ZZUQNIQGUAJCHE | COCCN(C(=S)Nc1ccc(C)cc1C)C(C)c1ccco1 | geom_drugs | true | batch1 | -4.721971 | 0.250346 | 2.87523 | 3.922259 | 2.264244 | 1.13491 | 1 | 1 | 0.608696 | 0 | 2.124796 | 0 | 0 | 3.439996 | 0.464279 | 0 | 0.800096 | 0 | 0 | 6 | 21 | 2 | 3 | 0 | 0.22221 | -4.721971 |
ZZVOSYKNKUABTR-UHFFFAOYSA-N | ZZVOSYKNKUABTR | COCCOc1cc(Nc2nnc(C(F)(F)F)s2)c(Cl)cc1Cl | geom_drugs | true | batch1 | -4.606139 | 0.25956 | 2.478426 | 4.043674 | 2.557876 | 1.009548 | 1 | 0.781847 | 0.652174 | 0 | 2.240721 | 0 | 0.010551 | 2.472502 | 0.588529 | 0.012044 | 0.848303 | 0 | 0 | 4 | 12 | 3 | 1 | 0 | 0.14407 | -4.606139 |
ZZVUMPFJBBQVDQ-UHFFFAOYSA-N | ZZVUMPFJBBQVDQ | CC(C)COc1ccc(CNC(=S)Nc2ccccc2)cc1Cl | geom_drugs | true | batch1 | -5.680209 | 0.240366 | 2.974388 | 1.60409 | 1.179974 | 1.132617 | 1 | 1 | 0.652174 | 1 | 1.991824 | 0 | 0 | 4.366666 | 0.844547 | 0 | 0.505437 | 2 | 1.858432 | 9 | 25 | 2 | 3 | 0 | 0.381224 | -5.680209 |
ASMXXROZKSBQIH-VITNCHFBSA-N | Aclidinium | O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 | labeled | true | batch0 | -5.067466 | 0.257719 | 0.929003 | 2.361084 | 2.833986 | 1.555039 | 1 | 1 | 0.424242 | 1 | 1.742675 | 0 | 0.039375 | 4.127638 | 0.391791 | 0.048826 | 0.405424 | 1 | 0.262693 | 14 | 28 | 3 | 3 | 0 | 0.157934 | -5.067466 |
BDNMABJZSXTKAQ-VCPDFFEISA-N | Bornaprine | CCN(CC)CCCOC(=O)C1(c2ccccc2)C[C@@H]2CC[C@H]1C2 | labeled | true | batch0 | -3.814991 | 0.263245 | 2.449134 | 3.295336 | 2.052695 | 1.213477 | 1 | 1 | 0.625 | 0 | 2.25079 | 0 | 0.02933 | 2.090328 | 0 | 0.079805 | 1 | 0 | 0 | 11 | 28 | 3 | 2 | 0 | 0.124052 | -3.814991 |
BZNXZJAUEMJQJB-QSCMNUSVSA-N | Deoxy-2-fluoro-beta-D-cellotrioside | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](F)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | labeled | true | batch0 | -4.501893 | 0.22 | 1.731026 | 2.967255 | 3.209176 | 1.49924 | 1 | 1 | 0.558824 | 3 | 1.663437 | 0 | 0 | 9.201011 | 0.086311 | 0 | 0.787705 | 1 | 0.717333 | 7 | 23 | 8 | 10 | 1 | 0.200483 | -4.501893 |
DCCSDBARQIPTGU-HSZRJFAPSA-N | Fesoterodine | CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1 | labeled | true | batch0 | -4.946062 | 0.204188 | 4.845432 | 4.862149 | 0.878123 | 1.517477 | 0.897347 | 0.897347 | 0.3 | 3 | 1.801786 | 0 | 0.021892 | 5.334624 | 0.458338 | 0.068392 | 1 | 0 | 0 | 5 | 18 | 0 | 2 | 0 | 0.202103 | -4.946062 |
DTXXSJZBSTYZKE-ZDQKKZTESA-N | Maxacalcitol | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | labeled | true | batch0 | -6.836576 | 0.23 | 1.370494 | 1.340372 | 3.338163 | 1.551828 | 1 | 1 | 0.6 | 2 | 1.731726 | 0 | 0 | 4.458646 | 0.924807 | 0 | 0.868326 | 1 | 0.854869 | 18 | 39 | 1 | 2 | 0.041333 | 0.389179 | -6.836576 |
FBOUYBDGKBSUES-VXKWHMMOSA-N | Solifenacin | O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 | labeled | true | batch0 | -5.222522 | 0.266701 | 2.751511 | 3.743429 | 1.860239 | 1.230939 | 1 | 1 | 0.592593 | 0 | 2.181079 | 0 | 0.037049 | 2.34271 | 0 | 0.089043 | 1 | 0 | 0 | 11 | 29 | 4 | 2 | 0 | 0.143336 | -5.222522 |
FELGMEQIXOGIFQ-UHFFFAOYSA-N | Ondansetron | Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O | labeled | true | batch0 | -5.614979 | 0.334538 | 1.676599 | 3.128823 | 2.526137 | 0.985577 | 1 | 1 | 0.818182 | 0 | 2.141917 | 0 | 0.171532 | 3.659213 | 0.789415 | 0.180817 | 0.355933 | 1 | 0.766644 | 11 | 25 | 4 | 1 | 0 | 0.459925 | -5.614979 |
FVTWTVQXNAJTQP-UHFFFAOYSA-N | Umeclidinium | OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 | labeled | true | batch0 | -4.923434 | 0.25 | 1.71251 | 3.238043 | 2.415659 | 1.517247 | 1 | 1 | 0.53125 | 0 | 2.219406 | 0 | 0 | 4.298421 | 0.488085 | 0 | 0.880152 | 0 | 0 | 10 | 34 | 3 | 3 | 0 | 0.193111 | -4.923434 |
FYDWDCIFZSGNBU-UHFFFAOYSA-N | Revefenacin | CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1 | labeled | true | batch0 | -5.08907 | 0.274755 | 2.526071 | 1.930535 | 1.123337 | 2.039025 | 1 | 1 | 0.295455 | 1 | 1.949276 | 0 | 0.077232 | 2.348524 | 0.776606 | 0.09258 | 1 | 0 | 0 | 10 | 22 | 4 | 3 | 0.357111 | 0.33794 | -5.08907 |
GFRUPHOKLBPHTQ-UHFFFAOYSA-N | Oxyphenonium | CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 | labeled | true | batch0 | -4.70984 | 0.249683 | 3.148751 | 4.251677 | 2.226404 | 1.292903 | 1 | 1 | 0.6 | 1 | 1.819591 | 0 | 0.021507 | 3.942492 | 0 | 0.049369 | 0.205114 | 0 | 0 | 9 | 30 | 4 | 2 | 0 | 0.249916 | -4.70984 |
GKNPSSNBBWDAGH-UHFFFAOYSA-N | Mepenzolate | C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 | labeled | true | batch0 | -5.022192 | 0.255477 | 3.583629 | 4.244741 | 1.587647 | 1.191971 | 1 | 1 | 0.52 | 1 | 1.741767 | 0 | 0.034208 | 3.972008 | 0.36999 | 0.039705 | 0.44428 | 1 | 0.415819 | 9 | 26 | 3 | 3 | 0 | 0.155031 | -5.022192 |
GNNDEPIMDAZHRQ-UHFFFAOYSA-N | Altiratinib | O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1 | labeled | true | batch0 | -6.248182 | 0.23 | 2.244925 | 1.742297 | 1.221215 | 1.527771 | 1 | 1 | 0.486486 | 2 | 1.959662 | 0 | 0 | 4.268908 | 0.420129 | 0 | 0.797402 | 1 | 0.999441 | 10 | 19 | 3 | 4 | 0.308875 | 0.25988 | -6.248182 |
GPKJTRJOBQGKQK-UHFFFAOYSA-N | Quinacrine | CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | labeled | true | batch0 | -4.756718 | 0.231895 | 5.002991 | 5.997071 | 2.191404 | 1.373735 | 0.962864 | 0.819517 | 0.392857 | 1 | 1.69379 | 0 | 0.002619 | 6.81955 | 0 | 0.13855 | 0.433499 | 0 | 0 | 5 | 14 | 2 | 2 | 0 | 0.17917 | -4.756718 |
HGMITUYOCPPQLE-UHFFFAOYSA-N | 3-Quinuclidinyl benzilate (QNB) | O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1 | labeled | true | batch0 | -4.950576 | 0.247676 | 4.515802 | 4.630976 | 0.82712 | 1.13947 | 1 | 0.893278 | 0.52 | 1 | 1.911666 | 0 | 0.016366 | 5.770232 | 0.454564 | 0.085349 | 1 | 0 | 0 | 5 | 16 | 3 | 1 | 0 | 0.273317 | -4.950576 |
HOOSGZJRQIVJSZ-UHFFFAOYSA-N | Clidinium | C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 | labeled | true | batch0 | -5.414801 | 0.245611 | 3.786148 | 4.656307 | 1.853048 | 1.212301 | 1 | 1 | 0.461538 | 1 | 1.796809 | 0 | 0.012362 | 4.673258 | 0.236165 | 0.042539 | 0.709873 | 0 | 0 | 7 | 24 | 3 | 1 | 0 | 0.212346 | -5.414801 |
HXGBXQDTNZMWGS-RUZDIDTESA-N | Darifenacin | NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 | labeled | true | batch0 | -5.79353 | 0.267855 | 4.540038 | 5.238508 | 1.309687 | 1.469362 | 1 | 1 | 0.46875 | 1 | 1.793073 | 0 | 0.061899 | 3.978972 | 0.273508 | 0.144077 | 1 | 0 | 0 | 9 | 28 | 2 | 2 | 0 | 0.147709 | -5.79353 |
JSWZEAMFRNKZNL-UHFFFAOYSA-N | Alosetron | Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O | labeled | true | batch0 | -4.29629 | 0.259818 | 3.714515 | 4.827621 | 2.366649 | 0.968287 | 1 | 0.897347 | 0.590909 | 0 | 2.238023 | 0 | 0 | 4.218932 | 0.294965 | 0 | 0.697885 | 0 | 0 | 7 | 18 | 4 | 2 | 0 | 0.104598 | -4.29629 |
JTPUMZTWMWIVPA-UHFFFAOYSA-O | Isopropamide | CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C | labeled | true | batch0 | -4.618343 | 0.21674 | 5.053014 | 4.566288 | 0.313814 | 1.32714 | 0.906956 | 0.793573 | 0.384615 | 1 | 1.754344 | 0 | 0 | 5.281426 | 0.173534 | 0 | 0.695115 | 0 | 0 | 10 | 14 | 1 | 2 | 0 | 0.16401 | -4.618343 |
KOHIRBRYDXPAMZ-UHFFFAOYSA-N | Nebivolol | OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 | labeled | true | batch0 | -7.873672 | 0.240169 | 3.227914 | 2.949184 | 1.06418 | 1.28172 | 1 | 1 | 0.517241 | 2 | 1.678905 | 0 | 0.022584 | 5.147274 | 0 | 0.116554 | 1 | 0 | 0 | 8 | 24 | 3 | 5 | 0.1095 | 0.497589 | -7.873672 |
LERNTVKEWCAPOY-FPISHFTHSA-N | Tiotropium | C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12 | labeled | true | batch0 | -5.888371 | 0.257782 | 2.810153 | 3.998591 | 2.181687 | 1.212043 | 1 | 1 | 0.653846 | 1 | 1.918601 | 0 | 0.039407 | 4.085637 | 0.336592 | 0.047944 | 0.56534 | 0 | 0 | 9 | 27 | 5 | 3 | 0 | 0.140395 | -5.888371 |
LQQIVYSCPWCSSD-HSZRJFAPSA-N | Dexetimide | O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 | labeled | true | batch0 | -5.53417 | 0.263755 | 1.832852 | 1.564875 | 2.518982 | 1.247943 | 1 | 1 | 0.666667 | 1 | 2.091093 | 0 | 0.05275 | 2.139897 | 0 | 0.139724 | 1 | 0 | 0 | 14 | 31 | 2 | 1 | 0 | 0.1974 | -5.53417 |
MDFWXZBEVCOVIO-UHFFFAOYSA-N | Bornylamine | CC1(C)C2CCC1(C)C(N)C2 | labeled | true | batch0 | -7.45963 | 0.467043 | 0.317488 | 2.056202 | 3.19943 | 0.610007 | 1 | 1 | 1 | 0 | 2.255109 | 0 | 0.038861 | 4.785755 | 0.057927 | 0.145734 | 0.642416 | 0 | 0 | 12 | 27 | 1 | 1 | 0 | 0.122994 | -7.45963 |
MXYUKLILVYORSK-HBMCJLEFSA-N | Lobeline | CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 | labeled | true | batch0 | -5.864847 | 0.245532 | 4.176776 | 5.17258 | 3.166793 | 1.205677 | 1 | 1 | 0.52 | 1 | 1.872966 | 0 | 0.012166 | 5.499283 | 0 | 0.091237 | 0.158114 | 0 | 0 | 4 | 20 | 2 | 0 | 0 | 0.151145 | -5.864847 |
NTHPAPBPFQJABD-LLVKDONJSA-N | Ramosetron | Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21 | labeled | true | batch0 | -5.70755 | 0.34448 | 2.136273 | 1.383637 | 2.302535 | 0.925706 | 1 | 1 | 0.666667 | 0 | 2.182512 | 0 | 0.167883 | 3.97937 | 0.367147 | 0.195414 | 0.489956 | 0 | 0 | 2 | 20 | 3 | 1 | 0 | 0.083368 | -5.70755 |
NZXKDOXHBHYTKP-UHFFFAOYSA-N | Methohexital | C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O | labeled | true | batch0 | -6.363774 | 0.285389 | 0.324967 | 1.835088 | 3.304993 | 0.899383 | 1 | 1 | 0.947368 | 0 | 2.137433 | 0 | 0.017998 | 4.037747 | 0.290362 | 0.0429 | 0.839865 | 0 | 0 | 6 | 26 | 5 | 0 | 0.108 | 0.339778 | -6.363774 |
OEXHQOGQTVQTAT-BZQJJPTISA-N | Ipratropium | CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2 | labeled | true | batch0 | -6.163762 | 0.259007 | 0.755127 | 2.471408 | 2.98096 | 1.192717 | 1 | 1 | 0.75 | 1 | 1.828336 | 0 | 0.042057 | 3.537118 | 0.316056 | 0.043269 | 0.778354 | 0 | 0 | 18 | 31 | 4 | 3 | 0 | 0.189829 | -6.163762 |
OJSLUXYIIKQTPB-KGLIPLIRSA-N | Phenyltropane (WIN 35,428) | CN1[C@@H]2CCC[C@@]1(c1ccccc1)CC2 | labeled | true | batch0 | -6.423314 | 0.395587 | 0.593946 | 1.230295 | 3.057735 | 0.746581 | 1 | 1 | 1 | 0 | 2.289786 | 0 | 0.047814 | 2.639476 | 0 | 0.103443 | 0.76564 | 0 | 0 | 10 | 30 | 1 | 1 | 0 | 0.177862 | -6.423314 |
OYYDSUSKLWTMMQ-AIZNXBIQSA-N | Trospium | O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 | labeled | true | batch0 | 0.629106 | 0.166419 | 5.661244 | 5.937232 | 1.292863 | 1.353004 | 0.671993 | 0.671993 | 0.241379 | 1 | 1.69161 | 0 | 0.018712 | 4.967499 | 0.576795 | 0.04086 | 1 | 1 | 0.260665 | 4 | 12 | 0 | 2 | 0 | 1 | 0.629106 |
RBSGUQYXRDKPAE-QFIPXVFZSA-N | LY-377604 | CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 | labeled | true | batch0 | -6.838605 | 0.230791 | 3.664228 | 4.580409 | 2.252553 | 1.732358 | 1 | 1 | 0.435897 | 2 | 1.894511 | 0 | 0.001759 | 6.9578 | 0.188552 | 0.120062 | 0.445704 | 0 | 0 | 3 | 26 | 2 | 2 | 0.260375 | 0.287588 | -6.838605 |
RKPSOUZGYPZAHW-UHFFFAOYSA-N | Adapromine | CCC(N)C12CC3CC(CC(C3)C1)C2 | labeled | true | batch0 | -7.835604 | 0.429631 | 0.906596 | 1.440397 | 3.07857 | 0.7479 | 1 | 1 | 1 | 0 | 2.239562 | 0 | 0.125835 | 3.665977 | 0.490705 | 0.132855 | 0.344752 | 0 | 0 | 14 | 33 | 1 | 1 | 0 | 0.120475 | -7.835604 |
SIIICDNNMDMWCI-YJNKXOJESA-N | RTI-55 (Iometopane) | COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C | labeled | true | batch0 | -6.351284 | 0.257042 | 0.989613 | 2.468998 | 3.029103 | 1.016115 | 1 | 1 | 0.95 | 1 | 2.070594 | 0 | 0.028393 | 4.05832 | 0 | 0.06827 | 0.636465 | 0 | 0 | 10 | 30 | 3 | 1 | 0 | 0.250818 | -6.351284 |
SKYSRIRYMSLOIN-UHFFFAOYSA-N | Cyclopentolate | CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 | labeled | true | batch0 | -3.606192 | 0.246155 | 3.970059 | 3.0685 | 2.344693 | 1.038939 | 0.97513 | 0.919222 | 0.52381 | 2 | 1.786245 | 0 | 0.043573 | 4.873384 | 0.659199 | 0.087749 | 0.763571 | 0 | 0 | 9 | 17 | 1 | 3 | 0 | 0.229989 | -3.606192 |
SQKXYSGRELMAAU-UHFFFAOYSA-N | Imidafenacin | Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 | labeled | true | batch0 | -5.531678 | 0.283035 | 4.594112 | 4.811334 | 0.890652 | 1.100387 | 0.924702 | 0.775767 | 0.375 | 1 | 1.957514 | 0 | 0.135762 | 2.015548 | 0.420406 | 0.192796 | 1 | 0 | 0 | 6 | 17 | 2 | 0 | 0.007583 | 0.138319 | -5.531678 |
UHUMRJKDOOEQIG-UHFFFAOYSA-N | Bevonium | C[N+]1(C)CCCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1 | labeled | true | batch0 | -4.764252 | 0.247106 | 3.169319 | 4.222319 | 2.127769 | 1.250781 | 1 | 1 | 0.576923 | 1 | 1.838256 | 0 | 0.015754 | 4.316878 | 0.208049 | 0.043038 | 0.556366 | 0 | 0 | 12 | 29 | 4 | 2 | 0 | 0.172634 | -4.764252 |
UKTAZPQNNNJVKR-AKJUYKBHSA-N | Dolasetron | O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | labeled | true | batch0 | -6.035082 | 0.271114 | 2.179622 | 3.31598 | 2.181665 | 1.045075 | 1 | 1 | 0.666667 | 0 | 2.268883 | 0 | 0.041474 | 4.719768 | 0.14858 | 0.073883 | 0.551376 | 1 | 0.329023 | 5 | 23 | 3 | 2 | 0.024 | 0.15262 | -6.035082 |
UOZODPSAJZTQNH-LSWIJEOBSA-N | Paromomycin | NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O | labeled | true | batch0 | -7.046514 | 0.275711 | 2.052051 | 2.855405 | 3.276395 | 1.927857 | 1 | 0.997052 | 0.428571 | 4 | 1.871171 | 0 | 0.146025 | 3.016086 | 0 | 0.147265 | 0.514094 | 3 | 1.849332 | 16 | 19 | 8 | 13 | 1 | 0.08537 | -7.046514 |
UXQDWARBDDDTKG-UHFFFAOYSA-N | Tromantadine | CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 | labeled | true | batch0 | -6.000024 | 0.256586 | 2.268388 | 3.691473 | 2.591595 | 1.014595 | 1 | 1 | 0.65 | 0 | 2.294385 | 0 | 0.004887 | 6.448505 | 0.011799 | 0.13671 | 1 | 0 | 0 | 12 | 27 | 2 | 1 | 0 | 0.428626 | -6.000024 |
VLSNGHXZFCXIFJ-YIONKMFJSA-N | Anisotropine | CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C | labeled | true | batch0 | -5.462112 | 0.264115 | 1.970359 | 3.370539 | 2.696988 | 1.014194 | 1 | 1 | 0.842105 | 0 | 2.27804 | 0 | 0.021547 | 4.731604 | 0.183662 | 0.077464 | 0.574713 | 0 | 0 | 10 | 34 | 2 | 0 | 0 | 0.158472 | -5.462112 |
VSKMVAJFNWCWPG-UHFFFAOYSA-N | N-methyl-2-adamantanamine | CNC1C2CC3CC(C2)CC1C3 | labeled | true | batch0 | -7.514219 | 0.498659 | 0.685219 | 1.384944 | 3.007751 | 0.628043 | 1 | 1 | 1 | 0 | 2.328174 | 0 | 0.115831 | 3.05982 | 0.36895 | 0.116401 | 0.418292 | 0 | 0 | 10 | 28 | 1 | 1 | 0 | 0.120013 | -7.514219 |
WKWOJBUWWZTUQV-UHFFFAOYSA-N | Homatropine methylbromide | C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2 | labeled | true | batch0 | -6.184671 | 0.253471 | 1.589591 | 3.172673 | 2.537195 | 1.012502 | 1 | 1 | 0.761905 | 1 | 1.94905 | 0 | 0.019805 | 3.775121 | 0 | 0.043025 | 0.477853 | 0 | 0 | 12 | 32 | 3 | 1 | 0 | 0.196814 | -6.184671 |
WMDSZGFJQKSLLH-RBBKRZOGSA-N | Landiolol | CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1 | labeled | true | batch0 | -5.580305 | 0.264007 | 1.487421 | 0.658035 | 2.809472 | 1.705147 | 1 | 0.997052 | 0.361111 | 2 | 1.732725 | 0 | 0.07557 | 2.699264 | 0.865345 | 0.080459 | 1 | 1 | 0.997231 | 13 | 20 | 3 | 7 | 0.308273 | 0.22272 | -5.580305 |
WRJPSSPFHGNBMG-UHFFFAOYSA-N | Aceclidine | CC(=O)OC1CN2CCC1CC2 | labeled | true | batch0 | -5.99769 | 0.476617 | 2.432934 | 2.152848 | 2.426951 | 0.592201 | 1 | 0.949234 | 1 | 0 | 2.305164 | 0 | 0.05975 | 1.949576 | 0.577492 | 0.088328 | 1 | 0 | 0 | 8 | 20 | 3 | 2 | 0 | 0.114064 | -5.99769 |
WUKZPHOXUVCQOR-UHFFFAOYSA-N | Azasetron | CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21 | labeled | true | batch0 | -5.133555 | 0.283513 | 2.90772 | 4.078772 | 2.283423 | 1.077133 | 1 | 1 | 0.666667 | 0 | 2.319808 | 0 | 0.071651 | 1.461181 | 0.979881 | 0.152578 | 0.363801 | 1 | 0.554193 | 10 | 25 | 4 | 3 | 0.020889 | 0.156907 | -5.133555 |
ZNRGQMMCGHDTEI-FUNVUKJBSA-N | Tropisetron | CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2 | labeled | true | batch0 | -6.385767 | 0.284133 | 0.770687 | 1.272239 | 3.08658 | 0.952946 | 1 | 1 | 0.857143 | 1 | 1.709114 | 0 | 0.070174 | 2.5342 | 0.759184 | 0.078398 | 0.559616 | 0 | 0 | 5 | 27 | 4 | 3 | 0 | 0.152394 | -6.385767 |
AACMKKWADJBYOE-UHFFFAOYSA-N | AACMKKWADJBYOE | c1ccc2oc(-c3ccn[nH]3)cc2c1 | geom_drugs | true | batch0 | -6.111059 | 0.438779 | 2.001385 | 1.256767 | 2.013455 | 0.583398 | 1 | 0.893278 | 0.857143 | 1 | 1.911398 | 0 | 0 | 3.09802 | 0.960567 | 0 | 1 | 1 | 0.997379 | 5 | 16 | 2 | 1 | 0 | 0.08794 | -6.111059 |
ACPOUJIDANTYHO-UHFFFAOYSA-N | ACPOUJIDANTYHO | O=C1c2ccccc2-c2n[nH]c3cccc1c23 | geom_drugs | true | batch0 | -4.267263 | 0.309943 | 5.793256 | 5.995888 | 0.99642 | 0.678394 | 0.581897 | 0.520401 | 0.411765 | 1 | 1.802287 | 0 | 0 | 6.622089 | 0.124483 | 0 | 0.415845 | 0 | 0 | 1 | 9 | 1 | 0 | 0 | 0.1647 | -4.267263 |
ADICYZCHPFSRFC-VAWYXSNFSA-N | ADICYZCHPFSRFC | O/N=C1\CCCCc2ccccc21 | geom_drugs | true | batch0 | -6.990717 | 0.455308 | 0.101835 | 1.840412 | 3.352956 | 0.615111 | 1 | 1 | 1 | 1 | 1.772138 | 0 | 0.036266 | 5.132177 | 0.138535 | 0.184448 | 0.263878 | 0 | 0 | 8 | 23 | 2 | 1 | 0 | 0.28367 | -6.990717 |
AIFRHYZBTHREPW-UHFFFAOYSA-N | AIFRHYZBTHREPW | c1ccc2c(c1)[nH]c1cnccc12 | geom_drugs | true | batch0 | -6.877947 | 0.448787 | 2.346928 | 1.851496 | 2.423707 | 0.545778 | 1 | 0.941097 | 1 | 1 | 1.868466 | 0 | 0.047636 | 5.481808 | 0.750602 | 0.175083 | 0.238612 | 0 | 0 | 4 | 16 | 2 | 1 | 0 | 0.11795 | -6.877947 |
AJBLNDZWBXQAKI-CSKARUKUSA-N | AJBLNDZWBXQAKI | O=S1CC/C(=N\O)c2ccccc21 | geom_drugs | true | batch0 | -3.657773 | 0.333945 | 4.614892 | 3.735541 | 0.942887 | 0.592946 | 0.490282 | 0.346934 | 0.461538 | 0 | 2.299059 | 0 | 0.025768 | 0.792076 | 0.935615 | 0.109801 | 1 | 0 | 0 | 1 | 6 | 2 | 1 | 0 | 0.123587 | -3.657773 |
AMAMIEIWDWLEKT-UHFFFAOYSA-N | AMAMIEIWDWLEKT | Cc1cc(=O)[nH]c2cc(Cl)ccc12 | geom_drugs | true | batch0 | -6.274531 | 0.393359 | 2.955389 | 2.059752 | 1.61237 | 0.585864 | 0.816979 | 0.755484 | 0.769231 | 1 | 1.804304 | 0 | 0 | 4.323132 | 0.67824 | 0 | 0.352705 | 0 | 0 | 3 | 11 | 1 | 1 | 0 | 0.138773 | -6.274531 |
ANJTVLIZGCUXLD-DTWKUNHWSA-N | ANJTVLIZGCUXLD | O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 | geom_drugs | true | batch0 | -7.345113 | 0.51066 | 2.074071 | 3.36621 | 2.292806 | 0.640774 | 1 | 1 | 1 | 0 | 2.192367 | 0 | 0.15092 | 3.533278 | 0.682155 | 0.15517 | 1 | 0 | 0 | 6 | 21 | 3 | 2 | 0 | 0.174118 | -7.345113 |
APYQRKDHRDGCBK-UHFFFAOYSA-N | APYQRKDHRDGCBK | Cc1ccc(C)c2c1[nH]c1ccccc12 | geom_drugs | true | batch0 | -5.936784 | 0.378774 | 3.663523 | 2.914828 | 1.942679 | 0.677505 | 0.855069 | 0.76763 | 0.666667 | 1 | 1.695764 | 0 | 0 | 4.114772 | 0.241979 | 0 | 0.424658 | 0 | 0 | 1 | 12 | 1 | 1 | 0 | 0.138872 | -5.936784 |
ARWZOMADXPOLDP-AHELAYONSA-O | ARWZOMADXPOLDP | [NH3+]C[C@@]12CCCC1C1CCC2C1 | geom_drugs | true | batch0 | -7.755283 | 0.503769 | 0.547889 | 1.987831 | 3.310373 | 0.64086 | 1 | 1 | 1 | 0 | 2.423056 | 0 | 0.135673 | 3.609096 | 0.547027 | 0.14147 | 1 | 0 | 0 | 12 | 28 | 1 | 1 | 0 | 0.128645 | -7.755283 |
ASGFYNKHTHMWKV-UHFFFAOYSA-N | ASGFYNKHTHMWKV | O=C1Nc2c(Br)cc(Br)c3cccc1c23 | geom_drugs | true | batch0 | -3.526695 | 0.27736 | 5.464117 | 4.472991 | 0.401905 | 0.672832 | 0.438395 | 0.32099 | 0.4 | 1 | 1.832767 | 0 | 0 | 2.240038 | 0.719622 | 0 | 0.417897 | 0 | 0 | 1 | 4 | 2 | 1 | 0 | 0.125113 | -3.526695 |
AXROZUURLKMNJQ-UHFFFAOYSA-N | AXROZUURLKMNJQ | Cc1ccc2c(ccc(=S)n2C)c1 | geom_drugs | true | batch0 | -6.749012 | 0.446479 | 0.409074 | 1.350501 | 3.221126 | 0.628272 | 1 | 1 | 1 | 0 | 2.242282 | 0 | 0 | 2.066934 | 0.63314 | 0 | 0.566466 | 0 | 0 | 4 | 22 | 1 | 1 | 0 | 0.132045 | -6.749012 |
BLOJMWLHCBDQHM-UHFFFAOYSA-N | BLOJMWLHCBDQHM | OC1CSc2nc3ccccc3n2C1 | geom_drugs | true | batch0 | -7.279153 | 0.476276 | 2.480706 | 1.821456 | 2.071303 | 0.625204 | 1 | 0.771698 | 0.785714 | 2 | 1.871769 | 0 | 0.109065 | 2.660566 | 0.678187 | 0.117295 | 0.916184 | 0 | 0 | 8 | 15 | 2 | 1 | 0 | 0.07307 | -7.279153 |
BNJARXOEVLYKDN-UHFFFAOYSA-N | BNJARXOEVLYKDN | NC(=S)Nc1cc(Cl)cc(Cl)c1 | geom_drugs | true | batch0 | -5.013231 | 0.352245 | 3.966909 | 3.058034 | 1.013888 | 0.595298 | 0.609371 | 0.32099 | 0.583333 | 0 | 2.172847 | 0 | 0 | 1.481196 | 0.986917 | 0 | 0.575017 | 1 | 0.765291 | 5 | 5 | 2 | 2 | 0 | 0.139418 | -5.013231 |
BUJSJOGOWFOHMS-UHFFFAOYSA-N | BUJSJOGOWFOHMS | CN1CN(C)c2cccc3cccc1c23 | geom_drugs | true | batch0 | -3.248821 | 0.271018 | 6.083305 | 6.643491 | 1.370361 | 0.68347 | 0.398821 | 0.398821 | 0.266667 | 0 | 2.380791 | 0 | 0 | 8.597075 | 0.00756 | 0 | 0.303284 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0.142432 | -3.248821 |
BXYPGICASMVMLQ-UHFFFAOYSA-N | BXYPGICASMVMLQ | S=c1[nH]c2ccc3ccccc3c2[nH]1 | geom_drugs | true | batch0 | -6.955498 | 0.429777 | 1.798115 | 3.174458 | 2.244378 | 0.607082 | 1 | 0.96704 | 0.928571 | 2 | 1.880947 | 0 | 0 | 4.754048 | 0.372709 | 0 | 0.497652 | 0 | 0 | 5 | 17 | 2 | 1 | 0 | 0.154394 | -6.955498 |
CFRFHWQYWJMEJN-UHFFFAOYSA-N | CFRFHWQYWJMEJN | Nc1ccc2c(c1)Cc1ccccc1-2 | geom_drugs | true | batch0 | -6.962566 | 0.448342 | 0.776669 | 2.292164 | 3.266916 | 0.619355 | 1 | 1 | 1 | 0 | 2.36194 | 0 | 0 | 3.948272 | 0.406112 | 0 | 0.152136 | 0 | 0 | 5 | 21 | 1 | 1 | 0 | 0.149568 | -6.962566 |
CIMLWLBBMAKGIU-UHFFFAOYSA-O | CIMLWLBBMAKGIU | CCN1CCC2(CC[NH2+]C2)C1 | geom_drugs | true | batch0 | -6.847163 | 0.503428 | 0.474988 | 1.326639 | 3.024439 | 0.605419 | 1 | 1 | 1 | 1 | 1.800544 | 0 | 0.141241 | 2.576639 | 0.076818 | 0.15565 | 0.185352 | 1 | 0.420668 | 7 | 26 | 2 | 2 | 0 | 0.16142 | -6.847163 |
CNUIUCCFNNKAKQ-UHFFFAOYSA-N | CNUIUCCFNNKAKQ | O=C1c2ccccc2NC2CCCCC12 | geom_drugs | true | batch0 | -6.881711 | 0.414977 | 0.863387 | 2.400949 | 3.172775 | 0.693075 | 1 | 1 | 1 | 0 | 2.236085 | 0 | 0 | 3.284791 | 0 | 0 | 0.32893 | 0 | 0 | 7 | 26 | 2 | 1 | 0 | 0.161361 | -6.881711 |
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