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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
XWNJBFOBUVISQU-UHFFFAOYSA-N | XWNJBFOBUVISQU | CC1Cc2ccccc2N1C(=S)Nc1ccc(S(N)(=O)=O)cc1 | geom_drugs | true | batch1 | -5.262629 | 0.241971 | 2.609908 | 2.233413 | 3.191981 | 1.055943 | 1 | 0.64605 | 0.565217 | 1 | 1.980794 | 0 | 0 | 4.034098 | 0.334665 | 0 | 0.818262 | 0 | 0 | 6 | 12 | 4 | 2 | 0.205733 | 0.356112 | -5.262629 |
XWNXEBYPCJNMGR-XSFVSMFZSA-N | XWNXEBYPCJNMGR | COc1ccc(/C(C)=N/NC(=S)Nc2cc(C)ccc2C)cc1 | geom_drugs | true | batch1 | -4.998252 | 0.240788 | 4.456284 | 4.282688 | 1.524015 | 1.099154 | 1 | 0.92329 | 0.478261 | 1 | 1.891543 | 0 | 0 | 5.843106 | 0.276938 | 0 | 0.757744 | 0 | 0 | 7 | 19 | 2 | 2 | 0 | 0.152778 | -4.998252 |
XXAVQJFXFMQFLB-WLRTZDKTSA-N | XXAVQJFXFMQFLB | COc1cc(/C=N/Nc2nc(=O)[nH]nc2C)cc([N+](=O)[O-])c1O | geom_drugs | true | batch1 | -4.098476 | 0.248441 | 4.716821 | 3.5595 | 0.075059 | 0.939584 | 0.887856 | 0.472583 | 0.478261 | 1 | 2.023576 | 0 | 0.046791 | 3.167097 | 0 | 0.046803 | 0.812975 | 1 | 0.423816 | 9 | 9 | 6 | 1 | 0.869364 | 0.105839 | -4.098476 |
XXCWBAVZJKEYFK-UHFFFAOYSA-N | XXCWBAVZJKEYFK | CCN(CC)CCC(C)OC(c1ccccc1)c1ccccc1 | geom_drugs | true | batch1 | -4.00065 | 0.237841 | 4.461377 | 5.10919 | 1.774818 | 1.175742 | 0.949187 | 0.893278 | 0.478261 | 0 | 2.122511 | 0 | 0.000928 | 7.049406 | 0.145344 | 0.075388 | 0.166495 | 0 | 0 | 4 | 16 | 1 | 1 | 0 | 0.129886 | -4.00065 |
XXGQHSSAOZBHJU-UHFFFAOYSA-N | XXGQHSSAOZBHJU | CC1CC(=O)c2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1 | geom_drugs | true | batch1 | -6.446474 | 0.252161 | 3.665781 | 4.798519 | 2.842874 | 0.954982 | 1 | 0.897347 | 0.565217 | 1 | 2.066611 | 0 | 0.000004 | 8.545458 | 0 | 0.010981 | 0.797807 | 0 | 0 | 6 | 18 | 4 | 0 | 0 | 0.158009 | -6.446474 |
XXLMDCWUVFEZGG-UHFFFAOYSA-N | XXLMDCWUVFEZGG | CCNc1nc(SCCOc2ccc(C)cc2)nc(N(C)C)n1 | geom_drugs | true | batch1 | -5.084871 | 0.240571 | 2.417268 | 3.899895 | 2.621231 | 1.113462 | 1 | 1 | 0.652174 | 1 | 2.060386 | 0 | 0 | 6.922358 | 0 | 0 | 0.389661 | 0 | 0 | 8 | 20 | 3 | 2 | 0.026417 | 0.301145 | -5.084871 |
XXPOKTJAUQQNLU-UHFFFAOYSA-N | XXPOKTJAUQQNLU | Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N | geom_drugs | true | batch1 | -6.344339 | 0.244643 | 0.7866 | 2.504869 | 2.879685 | 1.011498 | 1 | 1 | 0.73913 | 1 | 1.952976 | 0 | 0 | 3.133578 | 0.529592 | 0 | 0.816585 | 0 | 0 | 3 | 17 | 4 | 1 | 0.617667 | 0.153756 | -6.344339 |
XXSMGPRMXLTPCZ-AWEZNQCLSA-N | XXSMGPRMXLTPCZ | CCN(CCO)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12 | geom_drugs | true | batch1 | -5.663964 | 0.298677 | 1.519523 | 1.241545 | 2.617656 | 1.154437 | 1 | 1 | 0.565217 | 1 | 1.733488 | 0 | 0.129913 | 2.555023 | 0.385769 | 0.144151 | 0.439542 | 0 | 0 | 8 | 26 | 2 | 3 | 0 | 0.256716 | -5.663964 |
XXSMGPRMXLTPCZ-UHFFFAOYSA-O | XXSMGPRMXLTPCZ | CCN(CCO)CCCC(C)[NH2+]c1ccnc2cc(Cl)ccc12 | geom_drugs | true | batch1 | -6.002349 | 0.304069 | 2.013727 | 3.504622 | 2.623067 | 1.164846 | 1 | 1 | 0.608696 | 1 | 1.771212 | 0 | 0.142006 | 3.245554 | 0 | 0.14208 | 0.966324 | 1 | 0.875721 | 13 | 31 | 2 | 3 | 0 | 0.259545 | -6.002349 |
XXTYMYFWVATDNZ-UHFFFAOYSA-O | XXTYMYFWVATDNZ | O=C(c1ccco1)N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1 | geom_drugs | true | batch1 | -6.147054 | 0.302392 | 3.634727 | 4.38805 | 1.403357 | 1.012846 | 1 | 0.92329 | 0.565217 | 0 | 2.250175 | 0 | 0.106359 | 4.07557 | 0.535501 | 0.128828 | 1 | 0 | 0 | 2 | 19 | 4 | 3 | 0.200286 | 0.133507 | -6.147054 |
XYBCMZZRRSHDFP-LFIBNONCSA-N | XYBCMZZRRSHDFP | O=S(=O)(/C=C/c1ccccc1)N1CCN(c2ccccc2)CC1 | geom_drugs | true | batch1 | -5.968941 | 0.251442 | 2.874623 | 3.702225 | 2.401219 | 1.071111 | 1 | 1 | 0.652174 | 0 | 2.365104 | 0 | 0 | 4.928926 | 0.265245 | 0 | 0.945718 | 0 | 0 | 5 | 25 | 3 | 1 | 0 | 0.179734 | -5.968941 |
XYFLPOUAFQQAOH-UHFFFAOYSA-O | XYFLPOUAFQQAOH | O=S(=O)(c1ccc(F)cc1)N1CC[NH+](Cc2ccccn2)CC1 | geom_drugs | true | batch1 | -5.248525 | 0.269537 | 1.30701 | 2.949787 | 2.785449 | 1.044301 | 1 | 1 | 0.73913 | 0 | 2.222403 | 0 | 0.037885 | 4.65289 | 0 | 0.128437 | 0.770216 | 0 | 0 | 6 | 22 | 4 | 1 | 0 | 0.154172 | -5.248525 |
XYKKQDHKIRFDIA-UHFFFAOYSA-N | XYKKQDHKIRFDIA | COCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(F)cc2)n1 | geom_drugs | true | batch1 | -6.289224 | 0.248168 | 1.736543 | 1.734898 | 2.390277 | 0.972358 | 1 | 0.892062 | 0.782609 | 2 | 1.764565 | 0 | 0.01997 | 1.207459 | 0.792897 | 0.053881 | 1 | 0 | 0 | 4 | 15 | 7 | 3 | 0.884463 | 0.244443 | -6.289224 |
XYKOWDNGXCUZBU-VXLYETTFSA-N | XYKOWDNGXCUZBU | COc1cc(/C=N/NC(N)=S)ccc1OCc1ccc(C)cc1 | geom_drugs | true | batch1 | -4.660637 | 0.227351 | 4.179145 | 3.875969 | 2.749729 | 1.074581 | 0.944039 | 0.594163 | 0.478261 | 1 | 1.62495 | 0 | 0 | 3.679445 | 0 | 0 | 0.390351 | 0 | 0 | 0 | 10 | 3 | 0 | 0.0887 | 0.136605 | -4.660637 |
XYPFORSLNGEMME-UHFFFAOYSA-O | XYPFORSLNGEMME | CCOc1cc(C[NH2+]CC2CCCO2)cc(Br)c1OCC(N)=O | geom_drugs | true | batch1 | -4.615056 | 0.271412 | 3.978216 | 4.475448 | 1.868034 | 1.13448 | 1 | 0.901416 | 0.434783 | 1 | 1.853291 | 0 | 0.069027 | 3.187706 | 0 | 0.13806 | 1 | 0 | 0 | 9 | 20 | 2 | 4 | 0.152167 | 0.183734 | -4.615056 |
XYSDIGROKUHACN-AWQFTUOYSA-N | XYSDIGROKUHACN | COc1cc(/C=N/N=C(N)N)ccc1OCc1ccccc1Cl | geom_drugs | true | batch1 | -3.867503 | 0.271544 | 2.802264 | 3.815557 | 3.074324 | 1.045849 | 1 | 0.693868 | 0.565217 | 0 | 2.33949 | 0 | 0.042513 | 3.288841 | 0.567511 | 0.042597 | 0.759177 | 1 | 0.666216 | 5 | 12 | 5 | 1 | 0.489167 | 0.123792 | -3.867503 |
XYVYMDPIBNZUQP-UHFFFAOYSA-N | XYVYMDPIBNZUQP | CCc1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2 | geom_drugs | true | batch1 | -4.95504 | 0.250761 | 3.809389 | 4.594116 | 1.88805 | 1.100731 | 1 | 0.823585 | 0.521739 | 0 | 2.199726 | 0 | 0 | 4.58245 | 0.239287 | 0 | 0.382661 | 0 | 0 | 5 | 17 | 4 | 2 | 0.0956 | 0.193399 | -4.95504 |
XYXJGSUZIIELNN-UHFFFAOYSA-N | XYXJGSUZIIELNN | NC(=O)C1(N2CCCCC2)CCN(Cc2ccc(F)cc2)CC1 | geom_drugs | true | batch1 | -7.058814 | 0.265227 | 2.545976 | 2.216451 | 2.72843 | 1.102394 | 1 | 1 | 0.608696 | 1 | 1.82498 | 0 | 0.054431 | 4.397809 | 0.302133 | 0.077916 | 0.532767 | 1 | 0.280886 | 7 | 26 | 1 | 1 | 0 | 0.167749 | -7.058814 |
XZEXFVOBQRWBEV-UHFFFAOYSA-N | XZEXFVOBQRWBEV | CC(C)CCNC(=O)C1CCN(c2nc3ccccc3o2)CC1 | geom_drugs | true | batch1 | -5.443025 | 0.240871 | 4.253575 | 3.017299 | -0.321328 | 1.094595 | 1 | 0.84546 | 0.521739 | 1 | 1.778177 | 0 | 0 | 1.923823 | 0.674854 | 0 | 0.688234 | 0 | 0 | 12 | 16 | 3 | 3 | 0 | 0.166389 | -5.443025 |
XZMZBIBRSIFFNG-UHFFFAOYSA-N | XZMZBIBRSIFFNG | CSc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1 | geom_drugs | true | batch1 | -6.959057 | 0.309132 | 1.343022 | 2.693255 | 2.989864 | 1.073577 | 1 | 1 | 0.73913 | 1 | 2.054713 | 0 | 0.150582 | 3.302107 | 0.78471 | 0.150975 | 0.838684 | 0 | 0 | 5 | 20 | 4 | 3 | 0 | 0.120434 | -6.959057 |
XZQJMGCHAHSRTJ-LDADJPATSA-N | XZQJMGCHAHSRTJ | CCCCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1 | geom_drugs | true | batch1 | -4.055837 | 0.240926 | 2.226743 | 3.628623 | 3.413749 | 1.091814 | 1 | 0.841391 | 0.695652 | 1 | 1.966983 | 0 | 0 | 2.293023 | 0 | 0 | 0.668565 | 0 | 0 | 4 | 14 | 6 | 0 | 0.383833 | 0.210456 | -4.055837 |
XZZIGJLEBBGFLX-OQBHSHHWSA-N | XZZIGJLEBBGFLX | Cc1ccccc1NCC(=O)N/N=C/C(Br)=C/c1ccccc1 | geom_drugs | true | batch1 | -4.479603 | 0.251001 | 4.736714 | 5.314944 | 3.388342 | 1.088258 | 1 | 0.897347 | 0.521739 | 0 | 2.298727 | 0 | 0 | 4.757706 | 0.303042 | 0 | 0.518724 | 0 | 0 | 8 | 17 | 3 | 1 | 0 | 0.158197 | -4.479603 |
YABBGJDEIXTVNV-UHFFFAOYSA-N | YABBGJDEIXTVNV | Cc1ccc(NC(=O)CN(C)C(=O)CSc2n[nH]c(N)n2)cc1 | geom_drugs | true | batch1 | -6.249595 | 0.232179 | 3.278989 | 1.734165 | 1.149759 | 1.050982 | 1 | 0.697937 | 0.608696 | 2 | 1.929117 | 0 | 0 | 3.697296 | 0.808844 | 0 | 0.722347 | 1 | 0.690505 | 8 | 14 | 6 | 3 | 0.7125 | 0.190981 | -6.249595 |
YABNBMMQOMXIHB-UHFFFAOYSA-O | YABNBMMQOMXIHB | Cc1nonc1OC(C)CNCC[NH2+]c1ccc([N+](=O)[O-])cc1 | geom_drugs | true | batch1 | -5.036896 | 0.250466 | 3.716424 | 4.755083 | 2.838008 | 1.048 | 1 | 0.775767 | 0.521739 | 1 | 1.738528 | 0 | 0.01812 | 5.415376 | 0.037857 | 0.12361 | 0.066289 | 0 | 0 | 4 | 17 | 5 | 2 | 0.554907 | 0.152139 | -5.036896 |
YAPZYAIBXBEIIS-UHFFFAOYSA-N | YAPZYAIBXBEIIS | CCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12 | geom_drugs | true | batch1 | -3.61828 | 0.234125 | 5.359799 | 6.471889 | 2.842277 | 1.074638 | 0.92877 | 0.779836 | 0.347826 | 0 | 2.267066 | 0 | 0.001319 | 6.924998 | 0 | 0.0847 | 0.269719 | 0 | 0 | 2 | 19 | 2 | 0 | 0 | 0.163326 | -3.61828 |
YAQJSELOTIAZML-UHFFFAOYSA-N | YAQJSELOTIAZML | CCCCn1c(O)c(C(CC)=NCCCN(C)C)c(=O)[nH]c1=O | geom_drugs | true | batch1 | -5.793375 | 0.273365 | 3.246494 | 3.916188 | 1.877237 | 1.141419 | 1 | 0.92329 | 0.608696 | 1 | 1.845127 | 0 | 0.073487 | 2.614992 | 0.741438 | 0.080051 | 1 | 1 | 0.508307 | 11 | 19 | 5 | 2 | 0.365357 | 0.14152 | -5.793375 |
YAXQRMHDTBZDKH-UHFFFAOYSA-N | YAXQRMHDTBZDKH | CCN1CCN(CCC(=O)Nc2cc(OC)cc(OC)c2)CC1 | geom_drugs | true | batch1 | -5.162711 | 0.288311 | 2.395396 | 3.713677 | 2.078573 | 1.126996 | 1 | 1 | 0.608696 | 2 | 1.97622 | 0 | 0.128652 | 3.044831 | 0.353786 | 0.129429 | 0.571677 | 0 | 0 | 11 | 24 | 4 | 3 | 0 | 0.185124 | -5.162711 |
YBJOYWAMFILUAI-UHFFFAOYSA-N | YBJOYWAMFILUAI | CCNC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(Cl)c1 | geom_drugs | true | batch1 | -2.052215 | 0.257149 | 3.556826 | 4.509205 | 1.756015 | 1.034179 | 1 | 0.598231 | 0.565217 | 0 | 2.286309 | 0 | 0.009148 | 6.21056 | 0.252728 | 0.176372 | 0.531783 | 0 | 0 | 4 | 12 | 6 | 2 | 0.574143 | 0.320726 | -2.052215 |
YBSLINJTEXAWIR-UHFFFAOYSA-N | YBSLINJTEXAWIR | CC1CC2=C(C(=O)O1)C(c1ccccc1)Nc1ccccc1N2 | geom_drugs | true | batch1 | -5.527858 | 0.244541 | 4.239896 | 4.639096 | 1.315945 | 1.004989 | 0.996898 | 0.797642 | 0.478261 | 2 | 1.909063 | 0 | 0.022425 | 3.585977 | 0.29688 | 0.046551 | 0.700315 | 0 | 0 | 5 | 16 | 3 | 2 | 0 | 0.218969 | -5.527858 |
YBWLMSSSPVLILP-UHFFFAOYSA-N | YBWLMSSSPVLILP | CCOC(=O)c1ccccc1NC(=S)N1CCC(C(N)=O)CC1 | geom_drugs | true | batch1 | -5.758543 | 0.234384 | 4.064413 | 3.919709 | 0.650771 | 1.083699 | 1 | 0.749823 | 0.521739 | 2 | 1.910016 | 0 | 0.007288 | 5.957989 | 0.43433 | 0.048808 | 0.726416 | 1 | 0.557642 | 8 | 15 | 5 | 4 | 0.3425 | 0.135783 | -5.758543 |
YBWLUKJHNZSUQR-UHFFFAOYSA-N | YBWLUKJHNZSUQR | CCN(CC)c1ccc(NC(=O)CN(C)Cc2cccs2)cc1 | geom_drugs | true | batch1 | -5.199871 | 0.281042 | 0.733986 | 1.580291 | 3.241524 | 1.146495 | 1 | 0.897347 | 0.565217 | 1 | 1.835492 | 0 | 0.090623 | 4.528895 | 0.312661 | 0.14092 | 0.322438 | 0 | 0 | 5 | 18 | 4 | 3 | 0 | 0.079515 | -5.199871 |
YCEKXMFGYKWKGW-UHFFFAOYSA-O | YCEKXMFGYKWKGW | c1ccc(COc2ccc(OCCC[NH+]3CCCC3)cc2)cc1 | geom_drugs | true | batch1 | -4.960217 | 0.276804 | 1.098302 | 1.782233 | 3.41355 | 1.117219 | 1 | 1 | 0.608696 | 0 | 2.31337 | 0 | 0.058401 | 5.048015 | 0.311941 | 0.137157 | 0.641251 | 0 | 0 | 8 | 25 | 3 | 2 | 0 | 0.134558 | -4.960217 |
YCJKERKPMJNTNO-UHFFFAOYSA-N | YCJKERKPMJNTNO | CCN(CC1COc2ccccc2O1)C(=S)Nc1ccccc1 | geom_drugs | true | batch1 | -5.128913 | 0.211974 | 5.041124 | 4.425616 | 0.524678 | 1.074667 | 0.882544 | 0.64605 | 0.434783 | 1 | 2.076408 | 0 | 0 | 4.226418 | 0.319378 | 0 | 0.741623 | 0 | 0 | 4 | 12 | 2 | 4 | 0 | 0.313373 | -5.128913 |
YCJPXMOBCLLPCJ-UHFFFAOYSA-N | YCJPXMOBCLLPCJ | N/C(CC(=O)Nc1ccc(F)c(Cl)c1)=N\OC(=O)c1cccs1 | geom_drugs | true | batch1 | -4.996435 | 0.255203 | 3.334527 | 4.292545 | 3.312116 | 0.99848 | 1 | 0.64605 | 0.521739 | 1 | 1.959032 | 0 | 0.020741 | 2.424195 | 0 | 0.048218 | 0.668091 | 0 | 0 | 3 | 12 | 4 | 2 | 0.375333 | 0.210783 | -4.996435 |
YCKSFFKKEWTLIZ-UHFFFAOYSA-N | YCKSFFKKEWTLIZ | O=C(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | geom_drugs | true | batch1 | -3.502411 | 0.26624 | 3.559731 | 4.397604 | 1.821737 | 1.073491 | 1 | 0.80171 | 0.478261 | 0 | 2.318255 | 0 | 0.033041 | 4.442967 | 0 | 0.097236 | 0.827037 | 0 | 0 | 2 | 18 | 4 | 3 | 0 | 0.111926 | -3.502411 |
YCPIUHSPCGFCQJ-UHFFFAOYSA-N | YCPIUHSPCGFCQJ | COc1cc(OC)c(OC)cc1CNc1cc(C)ccc1OC | geom_drugs | true | batch1 | -4.894538 | 0.241073 | 4.196431 | 5.086865 | 2.890828 | 1.085018 | 1 | 0.949234 | 0.478261 | 1 | 1.926139 | 0 | 0 | 8.737964 | 0 | 0 | 0.172864 | 0 | 0 | 5 | 20 | 2 | 2 | 0 | 0.226395 | -4.894538 |
YCTWZLPWCSMUNG-UHFFFAOYSA-N | YCTWZLPWCSMUNG | CCCN1CCC(NC(=O)Nc2ccc(OC)c(OC)c2)CC1 | geom_drugs | true | batch1 | -4.831742 | 0.255946 | 0.575051 | 1.825637 | 3.027191 | 1.124358 | 1 | 1 | 0.652174 | 1 | 1.992076 | 0 | 0.03445 | 3.851296 | 0 | 0.076607 | 0.732789 | 0 | 0 | 0 | 19 | 3 | 2 | 0.023583 | 0.129569 | -4.831742 |
YCUDOMCVZKVKEI-UHFFFAOYSA-N | YCUDOMCVZKVKEI | CCOc1cc2c(C#N)c(N3CCNCC3)nc(N)c2c(N)n1 | geom_drugs | true | batch1 | -7.16214 | 0.270608 | 3.193195 | 2.368294 | 2.151501 | 1.016659 | 1 | 0.971109 | 0.608696 | 1 | 1.768997 | 0 | 0.058634 | 4.253482 | 0 | 0.154766 | 0.126051 | 0 | 0 | 5 | 19 | 4 | 2 | 0.550917 | 0.201392 | -7.16214 |
YCYQWDDVLPVOQG-AWEZNQCLSA-N | YCYQWDDVLPVOQG | CCN1C(=NCCOC)N[C@@H](c2cccs2)C(C(=O)OC)=C1C | geom_drugs | true | batch1 | -3.960957 | 0.252775 | 4.658377 | 5.559881 | 2.054809 | 1.106982 | 1 | 0.827654 | 0.478261 | 0 | 2.262834 | 0 | 0.004696 | 5.690181 | 0.27314 | 0.044263 | 0.678599 | 0 | 0 | 7 | 19 | 4 | 1 | 0.035111 | 0.241861 | -3.960957 |
YCZBUCDIDAZHQA-UHFFFAOYSA-N | YCZBUCDIDAZHQA | Cc1ccc(NC(=O)CNc2ccc(OC(C)C)cc2)c(C)c1 | geom_drugs | true | batch1 | -5.549261 | 0.250745 | 3.162622 | 4.289321 | 3.171418 | 1.101677 | 1 | 1 | 0.565217 | 0 | 2.100032 | 0 | 0 | 3.498683 | 0.392486 | 0 | 0.356298 | 0 | 0 | 9 | 22 | 3 | 2 | 0 | 0.199439 | -5.549261 |
YDANCMCQTFKLRN-UHFFFAOYSA-N | YDANCMCQTFKLRN | O=C(NCCCN1CCOCC1)C(=O)NCc1ccc(Cl)cc1 | geom_drugs | true | batch1 | -5.220597 | 0.262237 | 0.709925 | 1.343822 | 2.764452 | 1.102566 | 1 | 0.849529 | 0.565217 | 0 | 2.21297 | 0 | 0.025571 | 1.254857 | 0.692265 | 0.065849 | 1 | 1 | 0.534687 | 12 | 18 | 5 | 3 | 0.148194 | 0.148451 | -5.220597 |
YDCMWLQSPFTWCS-UHFFFAOYSA-N | YDCMWLQSPFTWCS | CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N | geom_drugs | true | batch1 | -4.777173 | 0.229231 | 4.217354 | 4.67686 | 1.434133 | 1.044215 | 0.906956 | 0.819517 | 0.434783 | 0 | 2.326328 | 0 | 0 | 1.782619 | 0.545937 | 0 | 0.341138 | 0 | 0 | 4 | 15 | 1 | 2 | 0.088278 | 0.147234 | -4.777173 |
YDGKEUGHLCDTES-UHFFFAOYSA-N | YDGKEUGHLCDTES | Cc1cccc(C)c1N1C(=O)CC(N(O)c2ccccc2)C1=O | geom_drugs | true | batch1 | -5.71352 | 0.254057 | 3.103204 | 4.12187 | 2.226399 | 1.01881 | 1 | 0.945165 | 0.608696 | 0 | 2.18742 | 0 | 0 | 3.870533 | 0.359941 | 0 | 0.746813 | 0 | 0 | 4 | 18 | 4 | 0 | 0.011333 | 0.238997 | -5.71352 |
YDJKHTVCSPDZAO-UHFFFAOYSA-O | YDJKHTVCSPDZAO | Cc1cccc(CN2CC[NH+](CCCc3ccccc3)CC2)c1 | geom_drugs | true | batch1 | -5.316234 | 0.263335 | 4.089108 | 4.863577 | 1.939713 | 1.159082 | 1 | 1 | 0.478261 | 0 | 2.256762 | 0 | 0.029206 | 5.072765 | 0 | 0.140379 | 0.896902 | 0 | 0 | 8 | 22 | 1 | 0 | 0 | 0.124058 | -5.316234 |
YDRLFNJHOBZESQ-UHFFFAOYSA-N | YDRLFNJHOBZESQ | CCOC(=O)c1c(C)oc2ccc(O)c(CN3CCCCC3)c12 | geom_drugs | true | batch1 | -4.170424 | 0.208906 | 5.131356 | 6.086784 | 2.27129 | 1.064315 | 0.841331 | 0.753892 | 0.304348 | 1 | 1.843173 | 0 | 0.015359 | 5.162652 | 0.292622 | 0.080469 | 0.735181 | 0 | 0 | 4 | 17 | 1 | 2 | 0.0097 | 0.166493 | -4.170424 |
YEBMRJJDTDKJLY-UHFFFAOYSA-N | YEBMRJJDTDKJLY | COc1ccccc1NC(=O)N1CCN(c2ncccn2)CC1 | geom_drugs | true | batch1 | -5.826472 | 0.266786 | 2.753539 | 3.574208 | 1.699802 | 1.017319 | 1 | 0.949234 | 0.652174 | 0 | 2.198428 | 0 | 0.028032 | 4.526534 | 0.337192 | 0.043522 | 0.554329 | 0 | 0 | 5 | 20 | 6 | 3 | 0.151286 | 0.122232 | -5.826472 |
YEBQOZKWVDRCKW-UHFFFAOYSA-O | YEBQOZKWVDRCKW | Cc1ccc(OCC(O)C[NH+]2CCc3ccccc3C2)c(C)c1 | geom_drugs | true | batch1 | -6.404944 | 0.273984 | 3.869287 | 3.764795 | 1.440014 | 1.113262 | 1 | 1 | 0.565217 | 2 | 1.839894 | 0 | 0.096468 | 4.080396 | 0.610479 | 0.117095 | 1 | 0 | 0 | 9 | 23 | 2 | 2 | 0 | 0.201584 | -6.404944 |
YECCPWOCGVXZRP-UHFFFAOYSA-N | YECCPWOCGVXZRP | COc1cc2c(cc1OC)C(Nc1ccccc1)=NC(C)(C)C2 | geom_drugs | true | batch1 | -5.258193 | 0.279775 | 4.797256 | 5.147651 | 0.913304 | 1.065004 | 0.920633 | 0.745755 | 0.434783 | 0 | 2.220794 | 0 | 0.106619 | 4.068316 | 0.300273 | 0.128735 | 0.697282 | 0 | 0 | 2 | 14 | 2 | 0 | 0 | 0.139301 | -5.258193 |
YEGTXKOAAYOPAP-IRMFEDLASA-N | YEGTXKOAAYOPAP | C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CN4CCOCC4)[C@H]3C[C@@H]12 | geom_drugs | true | batch1 | -5.212284 | 0.257764 | 3.795469 | 4.31414 | 1.862369 | 1.127857 | 1 | 1 | 0.608696 | 0 | 2.195499 | 0 | 0.016344 | 5.651711 | 0.433751 | 0.073447 | 0.713146 | 0 | 0 | 9 | 31 | 1 | 1 | 0 | 0.220368 | -5.212284 |
YELCCCDVHFXCFA-UHFFFAOYSA-N | YELCCCDVHFXCFA | c1ccc2c(c1)[nH]c1c(N3CCC4(CC3)OCCO4)ncnc12 | geom_drugs | true | batch1 | -6.991757 | 0.247609 | 2.977319 | 4.137181 | 1.998076 | 0.983541 | 1 | 1 | 0.652174 | 1 | 1.860198 | 0 | 0 | 1.680356 | 0.3596 | 0 | 0.669547 | 0 | 0 | 3 | 22 | 5 | 4 | 0.045417 | 0.162447 | -6.991757 |
YELHRHLYDLZGNB-UHFFFAOYSA-O | YELHRHLYDLZGNB | CC[NH+]1CCN(CCOc2ccccc2-c2ccccc2)CC1 | geom_drugs | true | batch1 | -4.00859 | 0.278474 | 2.042329 | 3.013012 | 2.785428 | 1.132244 | 1 | 1 | 0.73913 | 0 | 2.291228 | 0 | 0.062456 | 3.564945 | 0.164565 | 0.129142 | 0.569026 | 0 | 0 | 5 | 28 | 3 | 2 | 0 | 0.119924 | -4.00859 |
YEOKGZLVCCBCNM-UHFFFAOYSA-N | YEOKGZLVCCBCNM | Cc1nnc(SCC(=O)Nc2ccc(N(C)C)cc2)n(N)c1=O | geom_drugs | true | batch1 | -5.47977 | 0.242167 | 2.498663 | 1.354592 | 2.227478 | 1.05124 | 1 | 1 | 0.608696 | 1 | 1.915899 | 0 | 0 | 5.687674 | 0.878579 | 0 | 0.787006 | 0 | 0 | 9 | 21 | 4 | 3 | 0.3845 | 0.159468 | -5.47977 |
YEPVNZOCKQTFIC-UHFFFAOYSA-N | YEPVNZOCKQTFIC | COc1ccc(NC(=S)Nc2cccc(C(C)=O)c2)cc1OC | geom_drugs | true | batch1 | -4.737026 | 0.251906 | 3.298269 | 4.640314 | 2.188765 | 1.057606 | 1 | 0.84546 | 0.608696 | 0 | 2.13688 | 0 | 0 | 4.655509 | 0.156671 | 0 | 0.803555 | 0 | 0 | 6 | 16 | 4 | 3 | 0 | 0.324761 | -4.737026 |
YEPWBSMHUNEEFV-UHFFFAOYSA-N | YEPWBSMHUNEEFV | O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc([N+](=O)[O-])o1 | geom_drugs | true | batch1 | -5.726563 | 0.256341 | 2.699055 | 3.571242 | 1.704496 | 0.995756 | 1 | 1 | 0.652174 | 0 | 2.164321 | 0 | 0.000407 | 7.599411 | 0.360634 | 0.051396 | 0.424277 | 0 | 0 | 6 | 22 | 3 | 2 | 0.204429 | 0.134554 | -5.726563 |
YEQLEUCUAVYKSW-UHFFFAOYSA-N | YEQLEUCUAVYKSW | C=CCn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C | geom_drugs | true | batch1 | -3.826128 | 0.266488 | 4.450268 | 4.963124 | 1.625408 | 1.062423 | 1 | 0.927359 | 0.478261 | 0 | 2.24313 | 0 | 0.032803 | 4.67953 | 0.325973 | 0.0567 | 0.390897 | 0 | 0 | 7 | 21 | 3 | 0 | 0.036143 | 0.125671 | -3.826128 |
YERKOSLZJSQSEU-DEDYPNTBSA-N | YERKOSLZJSQSEU | Cc1ccc(CN2CCN(/N=C/c3sccc3C)CC2)c(C)c1 | geom_drugs | true | batch1 | -5.734648 | 0.268142 | 3.112933 | 3.390089 | 1.59507 | 1.142452 | 1 | 1 | 0.565217 | 0 | 2.345909 | 0 | 0.039673 | 4.645151 | 0 | 0.133746 | 0.903805 | 0 | 0 | 10 | 28 | 1 | 0 | 0 | 0.338236 | -5.734648 |
YERUUUCANGADLI-UHFFFAOYSA-N | YERUUUCANGADLI | O=C(NC1CCN(Cc2ccccc2Cl)CC1)c1ccccc1 | geom_drugs | true | batch1 | -5.579363 | 0.250957 | 2.998527 | 4.287591 | 3.071127 | 1.090323 | 1 | 1 | 0.652174 | 0 | 2.239888 | 0 | 0 | 7.049513 | 0.052142 | 0 | 0.14426 | 0 | 0 | 4 | 28 | 2 | 0 | 0 | 0.158707 | -5.579363 |
YEVMYZBKILWGFV-UHFFFAOYSA-N | YEVMYZBKILWGFV | CCN(CC)CCn1c2ccccc2c2cnc(N)c(C#N)c21 | geom_drugs | true | batch1 | -4.120861 | 0.186005 | 5.171553 | 5.013113 | 0.377497 | 1.059527 | 0.781307 | 0.719811 | 0.391304 | 2 | 1.850911 | 0 | 0.019656 | 5.915846 | 0.489847 | 0.124254 | 1 | 0 | 0 | 4 | 13 | 1 | 2 | 0.036233 | 0.081215 | -4.120861 |
YFXURUYQNULWME-UHFFFAOYSA-O | YFXURUYQNULWME | COc1ccc(CN2CC[NH+](Cc3ccco3)CC2)c(OC)c1 | geom_drugs | true | batch1 | -5.226265 | 0.2896 | 1.348398 | 2.605853 | 3.382879 | 1.097233 | 1 | 1 | 0.695652 | 0 | 2.169302 | 0 | 0.086172 | 4.375674 | 0.456374 | 0.121742 | 0.772471 | 0 | 0 | 6 | 28 | 4 | 3 | 0 | 0.148701 | -5.226265 |
YGAJDOODJDJHQM-UHFFFAOYSA-N | YGAJDOODJDJHQM | C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCCC | geom_drugs | true | batch1 | -3.711721 | 0.240888 | 4.951191 | 4.853166 | 0.718257 | 1.100358 | 1 | 0.927359 | 0.434783 | 1 | 1.802988 | 0 | 0.000269 | 7.400971 | 0.295148 | 0.044373 | 0.486692 | 0 | 0 | 6 | 21 | 2 | 2 | 0.065952 | 0.245652 | -3.711721 |
YGAVKWSFFQSLHK-UFWORHAWSA-N | YGAVKWSFFQSLHK | COC(=O)c1scc(C)c1N/N=C(\C)c1cc(F)c(Cl)cc1F | geom_drugs | true | batch1 | -3.464974 | 0.234574 | 5.959724 | 6.01142 | 0.042039 | 1.020416 | 0.842769 | 0.520401 | 0.478261 | 0 | 2.335325 | 0 | 0.044321 | 3.576949 | 0.305205 | 0.045924 | 0.412733 | 0 | 0 | 6 | 9 | 4 | 1 | 0 | 0.394005 | -3.464974 |
YGFFRSMVZBWZAC-UHFFFAOYSA-N | YGFFRSMVZBWZAC | O=C(NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2 | geom_drugs | true | batch1 | -4.101272 | 0.258679 | 0.481455 | 1.366928 | 3.296586 | 0.975742 | 1 | 0.915153 | 0.652174 | 0 | 2.294509 | 0 | 0 | 1.605721 | 0.498091 | 0 | 0.758211 | 0 | 0 | 2 | 15 | 3 | 4 | 0 | 0.213855 | -4.101272 |
YGKCKCPMYRDCTH-UHFFFAOYSA-N | YGKCKCPMYRDCTH | Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1 | geom_drugs | true | batch1 | -5.91628 | 0.240761 | 3.333163 | 4.057391 | 3.096932 | 1.100703 | 1 | 1 | 0.608696 | 1 | 1.919481 | 0 | 0 | 4.909908 | 0.268464 | 0 | 0.453061 | 0 | 0 | 3 | 22 | 3 | 3 | 0 | 0.116253 | -5.91628 |
YGRNOACUBKUYAH-UHFFFAOYSA-N | YGRNOACUBKUYAH | N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2 | geom_drugs | true | batch1 | -5.050598 | 0.261608 | 4.164871 | 3.40725 | 2.078811 | 0.957907 | 1 | 0.945165 | 0.521739 | 0 | 2.167901 | 0 | 0 | 8.090663 | 0.159891 | 0 | 0.320247 | 0 | 0 | 8 | 17 | 2 | 3 | 0.192056 | 0.90274 | -5.050598 |
YGUFCDOEKKVKJK-UHFFFAOYSA-N | YGUFCDOEKKVKJK | CC1(N)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 | geom_drugs | true | batch1 | -6.787433 | 0.295797 | 2.118746 | 1.520866 | 2.222834 | 1.086882 | 1 | 1 | 0.73913 | 1 | 1.79784 | 0 | 0.121703 | 3.939785 | 0.573474 | 0.139547 | 1 | 0 | 0 | 4 | 23 | 5 | 2 | 0.351 | 0.128219 | -6.787433 |
YGXKEOJDDBWYBV-UHFFFAOYSA-N | YGXKEOJDDBWYBV | O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(=O)[nH]c1 | geom_drugs | true | batch1 | -5.131973 | 0.237374 | 4.91405 | 4.910076 | 1.055869 | 1.113376 | 1 | 0.853597 | 0.391304 | 2 | 1.794926 | 0 | 0.015116 | 5.3567 | 0 | 0.096714 | 0.783496 | 0 | 0 | 3 | 19 | 2 | 2 | 0.034667 | 0.294916 | -5.131973 |
YGYMKAXPXFROFR-UHFFFAOYSA-N | YGYMKAXPXFROFR | Cc1ccc(F)cc1NC(=O)C1CCN(c2cnccn2)CC1 | geom_drugs | true | batch1 | -5.78556 | 0.24418 | 1.135312 | 2.503042 | 2.971653 | 1.017204 | 1 | 1 | 0.73913 | 1 | 2.071439 | 0 | 0 | 3.243896 | 0.472793 | 0 | 0.745879 | 0 | 0 | 10 | 25 | 5 | 2 | 0 | 0.165218 | -5.78556 |
YHAMWDFRLHXMHG-UHFFFAOYSA-N | YHAMWDFRLHXMHG | NC(=O)NC(=O)C(Nc1ccc2c(c1)CCC2)c1ccccc1 | geom_drugs | true | batch1 | -7.269239 | 0.238252 | 3.072463 | 3.582016 | 1.475251 | 1.027039 | 1 | 1 | 0.565217 | 2 | 1.947289 | 0 | 0.010614 | 5.569144 | 0.679247 | 0.043179 | 0.615973 | 2 | 1.056643 | 8 | 23 | 1 | 2 | 0.080733 | 0.225401 | -7.269239 |
YHAZEJUWPWABOU-UHFFFAOYSA-O | YHAZEJUWPWABOU | CC(=O)OC1(c2ccccc2)CC[NH+](C2CCCCC2)CC1C | geom_drugs | true | batch1 | -5.619676 | 0.274061 | 3.906691 | 4.53988 | 1.739961 | 1.156444 | 1 | 1 | 0.565217 | 0 | 2.356142 | 0 | 0.053013 | 3.9048 | 0.436377 | 0.060023 | 0.659147 | 0 | 0 | 11 | 29 | 2 | 2 | 0 | 0.207713 | -5.619676 |
YHIUZIQTRFFLOH-UHFFFAOYSA-N | YHIUZIQTRFFLOH | Cc1c(C(=O)Oc2cc(N)n(S(C)(=O)=O)n2)cccc1[N+](=O)[O-] | geom_drugs | true | batch1 | -4.63338 | 0.24494 | 4.66199 | 3.734268 | 2.161955 | 0.961548 | 0.89048 | 0.398821 | 0.478261 | 0 | 2.345503 | 0 | 0.025263 | 4.743816 | 0.615838 | 0.045841 | 0.293848 | 1 | 0.3871 | 5 | 8 | 6 | 2 | 0.8742 | 0.182386 | -4.63338 |
YHJVDKQEGUEPTC-UHFFFAOYSA-N | YHJVDKQEGUEPTC | O=S(=O)(NNc1nccc(C(F)(F)F)n1)c1cccc(Cl)c1Cl | geom_drugs | true | batch1 | -5.63431 | 0.247722 | 3.047637 | 4.065965 | 1.954337 | 0.969577 | 0.944339 | 0.64647 | 0.565217 | 0 | 2.101965 | 0 | 0.0045 | 2.351996 | 0.20126 | 0.010773 | 0.790597 | 0 | 0 | 5 | 10 | 4 | 0 | 0.266444 | 0.244962 | -5.63431 |
YHYJVCWQFZBUIQ-UHFFFAOYSA-N | YHYJVCWQFZBUIQ | COc1ccc(C(=O)C=CNNC(=O)c2ccc(Cl)cc2)cc1 | geom_drugs | true | batch1 | -4.739672 | 0.151567 | 5.690527 | 6.100376 | 1.720077 | 1.033176 | 0.633904 | 0.633904 | 0.304348 | 1 | 2.029607 | 0 | 0 | 5.987305 | 0.068336 | 0 | 0.405767 | 0 | 0 | 1 | 11 | 0 | 1 | 0 | 0.166049 | -4.739672 |
YIAPVCLCADJYMX-UHFFFAOYSA-N | YIAPVCLCADJYMX | CCOC(=O)c1c(N)sc2c1CCN(CCc1ccccc1)C2 | geom_drugs | true | batch1 | -4.739974 | 0.253368 | 3.653859 | 4.916025 | 2.744528 | 1.092358 | 1 | 1 | 0.565217 | 0 | 2.238792 | 0 | 0.00545 | 5.950206 | 0 | 0.072219 | 1 | 0 | 0 | 7 | 25 | 1 | 1 | 0 | 0.126524 | -4.739974 |
YICVNAFBEBAXFG-UHFFFAOYSA-O | YICVNAFBEBAXFG | CN(C)c1cc[n+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 | geom_drugs | true | batch1 | -6.349029 | 0.243223 | 2.514392 | 3.127564 | 1.949191 | 1.030996 | 1 | 1 | 0.652174 | 1 | 2.06542 | 0 | 0 | 3.462788 | 0.399965 | 0 | 0.879813 | 0 | 0 | 7 | 20 | 4 | 2 | 0.184381 | 0.182222 | -6.349029 |
YIGIHVRZXQPYLV-UHFFFAOYSA-N | YIGIHVRZXQPYLV | O=C(CN1CCCCC1)N1c2ccccc2Oc2ccccc21 | geom_drugs | true | batch1 | -4.557077 | 0.272001 | 3.842312 | 4.814502 | 2.015815 | 1.027785 | 1 | 1 | 0.521739 | 0 | 2.329933 | 0 | 0.041276 | 2.00473 | 0.002269 | 0.117989 | 1 | 0 | 0 | 6 | 23 | 3 | 1 | 0 | 0.149279 | -4.557077 |
YIGNMNHOCSTEPX-UHFFFAOYSA-N | YIGNMNHOCSTEPX | CNCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O | geom_drugs | true | batch1 | -6.665482 | 0.247167 | 3.372175 | 4.203258 | 1.998622 | 1.12152 | 1 | 0.849529 | 0.608696 | 1 | 1.752069 | 0 | 0.014872 | 5.465346 | 0 | 0.107294 | 0.635116 | 0 | 0 | 9 | 17 | 6 | 1 | 0.66525 | 0.210161 | -6.665482 |
YIMHVFNZPQZKNG-UHFFFAOYSA-N | YIMHVFNZPQZKNG | CCOC(=O)C1CCN(CCC(=O)Nc2ccc(F)cc2)CC1 | geom_drugs | true | batch1 | -4.894875 | 0.286031 | 3.978981 | 3.758811 | 1.371214 | 1.077964 | 1 | 0.953303 | 0.478261 | 0 | 2.328572 | 0 | 0.077295 | 2.931743 | 0.590396 | 0.078698 | 1 | 0 | 0 | 3 | 21 | 3 | 2 | 0 | 0.153248 | -4.894875 |
YIMSPZSPOCILQU-UHFFFAOYSA-N | YIMSPZSPOCILQU | COc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1 | geom_drugs | true | batch1 | -5.718143 | 0.28813 | 3.452765 | 3.461786 | 0.866774 | 1.119914 | 1 | 1 | 0.608696 | 1 | 2.043901 | 0 | 0.10586 | 3.440355 | 0.69661 | 0.1074 | 1 | 0 | 0 | 12 | 27 | 2 | 1 | 0 | 0.176679 | -5.718143 |
YIPJYZKDRANZSX-UHFFFAOYSA-N | YIPJYZKDRANZSX | CCc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(C)=O)cc1 | geom_drugs | true | batch1 | -3.771009 | 0.243199 | 4.297478 | 5.414197 | 2.502033 | 1.063599 | 1 | 0.897347 | 0.478261 | 1 | 2.032491 | 0 | 0.003364 | 5.918002 | 0.080078 | 0.04265 | 0.70738 | 0 | 0 | 5 | 18 | 2 | 0 | 0.107056 | 0.104047 | -3.771009 |
YIVOGKZTHJKUKO-WOJGMQOQSA-N | YIVOGKZTHJKUKO | CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cccnc2)nc1 | geom_drugs | true | batch1 | -4.281022 | 0.251698 | 3.576469 | 4.033545 | 2.002819 | 1.063254 | 1 | 1 | 0.652174 | 0 | 2.330415 | 0 | 0 | 2.470649 | 0 | 0 | 0.466133 | 0 | 0 | 6 | 22 | 5 | 0 | 0.327976 | 0.131545 | -4.281022 |
YIXNDGXSKXLYSV-UHFFFAOYSA-N | YIXNDGXSKXLYSV | O=S(=O)(c1ccccc1)N1CCN(Cc2cccc(Cl)c2)CC1 | geom_drugs | true | batch1 | -5.628416 | 0.30946 | 1.850215 | 2.969947 | 3.138474 | 1.08757 | 1 | 1 | 0.695652 | 0 | 2.235124 | 0 | 0.129876 | 3.436096 | 0.591148 | 0.131699 | 1 | 0 | 0 | 4 | 24 | 4 | 1 | 0 | 0.146107 | -5.628416 |
YJAFJKPJRYZPOL-UHFFFAOYSA-N | YJAFJKPJRYZPOL | OC(CNCc1ccc2c(c1)OCO2)COc1ccc(F)cc1 | geom_drugs | true | batch1 | -6.453849 | 0.25525 | 3.135631 | 4.242147 | 2.457715 | 1.009921 | 1 | 0.971109 | 0.565217 | 1 | 1.761278 | 0 | 0.02327 | 5.175899 | 0.081299 | 0.123514 | 0.06318 | 0 | 0 | 3 | 19 | 3 | 3 | 0 | 0.310167 | -6.453849 |
YJBCOMGMRCSYLB-UHFFFAOYSA-N | YJBCOMGMRCSYLB | O=C(Nc1ccccc1N1CCCC1)c1ccc2c(c1)OCO2 | geom_drugs | true | batch1 | -5.55998 | 0.239475 | 4.212564 | 3.922222 | 0.950694 | 0.999828 | 0.974977 | 0.719811 | 0.521739 | 1 | 2.051243 | 0 | 0 | 4.699374 | 0.260087 | 0 | 0.613689 | 0 | 0 | 6 | 13 | 4 | 4 | 0 | 0.159119 | -5.55998 |
YJEVKZGAQCUGIV-UHFFFAOYSA-N | YJEVKZGAQCUGIV | S=C(NCC1CCCO1)Nc1ccc(Nc2ccccc2)cc1 | geom_drugs | true | batch1 | -5.010902 | 0.231071 | 1.637114 | 2.69061 | 3.121321 | 1.085104 | 1 | 0.867335 | 0.565217 | 2 | 1.939403 | 0 | 0 | 5.023107 | 0.138918 | 0 | 0.897527 | 0 | 0 | 4 | 15 | 2 | 2 | 0 | 0.200969 | -5.010902 |
YJMAHRUPDWNSHG-BKXTUGJOSA-N | YJMAHRUPDWNSHG | Nc1ccc(C(=O)N/N=C\C=C\c2ccc([N+](=O)[O-])cc2)cc1 | geom_drugs | true | batch1 | -5.250237 | 0.247245 | 3.635706 | 4.270196 | 2.415484 | 0.986409 | 1 | 0.84546 | 0.521739 | 1 | 2.048393 | 0 | 0 | 8.024022 | 0 | 0 | 0.353851 | 0 | 0 | 2 | 16 | 3 | 0 | 0.361571 | 0.186167 | -5.250237 |
YJPYBDXCBVFRAM-UHFFFAOYSA-N | YJPYBDXCBVFRAM | Cc1cc(C2=NNC(=NC3CC3)SC2)c(C)n1Cc1ccco1 | geom_drugs | true | batch1 | -5.359156 | 0.25147 | 2.742039 | 2.279767 | 2.116093 | 1.070194 | 1 | 0.819517 | 0.565217 | 0 | 2.277943 | 0 | 0 | 2.353722 | 0 | 0 | 0.509477 | 0 | 0 | 2 | 15 | 3 | 1 | 0 | 0.190824 | -5.359156 |
YJQWLKGLRAYBLC-UHFFFAOYSA-N | YJQWLKGLRAYBLC | O=C1CC(c2cccs2)CC(O)=C1C=NCCN1CCNCC1 | geom_drugs | true | batch1 | -6.551383 | 0.255848 | 0.310338 | 1.579585 | 3.187063 | 1.107756 | 1 | 1 | 0.652174 | 1 | 2.029018 | 0 | 0.033773 | 5.657311 | 0.595557 | 0.152818 | 1 | 0 | 0 | 7 | 21 | 3 | 2 | 0.0493 | 0.134294 | -6.551383 |
YJSMJIQBWGWPRL-UHFFFAOYSA-N | YJSMJIQBWGWPRL | O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccco1 | geom_drugs | true | batch1 | -6.164277 | 0.243562 | 3.420202 | 4.118559 | 3.131925 | 1.025749 | 1 | 1 | 0.565217 | 1 | 1.879662 | 0 | 0 | 7.964082 | 0 | 0 | 0.404953 | 0 | 0 | 2 | 25 | 2 | 3 | 0.032167 | 0.226194 | -6.164277 |
YJWAIERCHXIAAK-UHFFFAOYSA-N | YJWAIERCHXIAAK | Cc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1 | geom_drugs | true | batch1 | -5.294827 | 0.254042 | 3.512785 | 3.008693 | 2.479797 | 1.019011 | 1 | 0.919222 | 0.521739 | 0 | 2.257274 | 0 | 0 | 3.531087 | 0.557051 | 0 | 0.632192 | 0 | 0 | 2 | 17 | 2 | 1 | 0.200833 | 0.137417 | -5.294827 |
YJWBZLURWOJQER-UHFFFAOYSA-N | YJWBZLURWOJQER | COc1cc(NC(=O)CN2CCC(C)CC2)c(C)cc1[N+](=O)[O-] | geom_drugs | true | batch1 | -5.805347 | 0.262754 | 0.711589 | 1.878213 | 3.105037 | 1.074323 | 1 | 1 | 0.695652 | 0 | 2.159572 | 0 | 0.025346 | 1.86305 | 0.216844 | 0.079251 | 0.85233 | 0 | 0 | 12 | 24 | 4 | 3 | 0.235333 | 0.194779 | -5.805347 |
YJWSZVDVDGMXOF-UHFFFAOYSA-N | YJWSZVDVDGMXOF | COc1ccc(C(=O)NC(=S)NNC(=O)c2cccnc2)cc1 | geom_drugs | true | batch1 | -4.846384 | 0.245739 | 0.87495 | 2.231907 | 2.667697 | 0.999742 | 1 | 0.667924 | 0.608696 | 1 | 1.979092 | 0 | 0 | 2.398048 | 0.575671 | 0 | 0.407353 | 1 | 0.992642 | 4 | 11 | 5 | 3 | 0.385119 | 0.142043 | -4.846384 |
YKACTZMSSLXTAJ-UHFFFAOYSA-N | YKACTZMSSLXTAJ | CCN1C(=O)CC(N2CCN(c3cccc(OC)c3)CC2)C1=O | geom_drugs | true | batch1 | -6.142036 | 0.266941 | 3.049637 | 3.283434 | 1.518314 | 1.069448 | 1 | 1 | 0.608696 | 0 | 2.260446 | 0 | 0.034328 | 4.77313 | 0 | 0.127459 | 0.577732 | 0 | 0 | 8 | 22 | 4 | 2 | 0 | 0.151568 | -6.142036 |
YKBQLYHDJUTUFV-UHFFFAOYSA-O | YKBQLYHDJUTUFV | c1ccc2c(NCC3CCCO3)nc([NH+]3CCOCC3)nc2c1 | geom_drugs | true | batch1 | -4.784271 | 0.24229 | 4.317989 | 4.529968 | 1.364975 | 1.048487 | 1 | 0.897347 | 0.565217 | 1 | 2.026625 | 0 | 0 | 3.318613 | 0.45591 | 0 | 0.835042 | 0 | 0 | 3 | 18 | 4 | 3 | 0.007889 | 0.135433 | -4.784271 |
YKEOPPJEHCPWSI-UHFFFAOYSA-N | YKEOPPJEHCPWSI | CCCC12CN3CC(C)(CN(C1)C3c1ccc(OC)cc1)C2=O | geom_drugs | true | batch1 | -5.98964 | 0.250229 | 3.369473 | 3.922069 | 1.537558 | 1.093161 | 1 | 1 | 0.608696 | 1 | 1.810401 | 0 | 0.020734 | 5.275334 | 0 | 0.121714 | 0.73176 | 0 | 0 | 9 | 21 | 3 | 1 | 0 | 0.134407 | -5.98964 |
YKGYIDJEEQRWQH-UHFFFAOYSA-O | YKGYIDJEEQRWQH | CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)[NH3+])cc1 | geom_drugs | true | batch1 | -2.344589 | 0.263663 | 1.362168 | 2.347168 | 2.608186 | 1.102509 | 1 | 1 | 0.608696 | 0 | 2.225443 | 0 | 0.028738 | 1.865125 | 0.327321 | 0.044866 | 0.757994 | 1 | 0.644865 | 9 | 24 | 2 | 2 | 0.279143 | 0.33997 | -2.344589 |
YKMFALQGVCDXMM-GZTJUZNOSA-N | YKMFALQGVCDXMM | COc1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1O | geom_drugs | true | batch1 | -4.752015 | 0.250871 | 0.797861 | 2.169153 | 3.293307 | 1.094624 | 1 | 0.897347 | 0.608696 | 0 | 2.137504 | 0 | 0 | 6.794778 | 0.679941 | 0 | 0.591883 | 0 | 0 | 1 | 18 | 4 | 1 | 0.174762 | 0.12851 | -4.752015 |
YKQDMPLPYCVTOB-UHFFFAOYSA-N | YKQDMPLPYCVTOB | COc1cccc2[nH]c3c(N4CC(C)CC(C)C4)ncnc3c12 | geom_drugs | true | batch1 | -5.654083 | 0.242383 | 4.564459 | 5.684402 | 2.199986 | 1.04648 | 1 | 1 | 0.521739 | 1 | 1.901145 | 0 | 0 | 5.516903 | 0 | 0 | 0.555761 | 0 | 0 | 8 | 23 | 2 | 1 | 0 | 0.210352 | -5.654083 |
YKVJSGZRKACCKK-UHFFFAOYSA-N | YKVJSGZRKACCKK | CCOC(=O)N1CCN(c2c(F)cc3[nH]c(=S)[nH]c3c2Br)CC1 | geom_drugs | true | batch1 | -7.281723 | 0.260497 | 0.752126 | 1.004848 | 2.958503 | 1.055111 | 1 | 1 | 0.782609 | 1 | 1.860107 | 0 | 0.041095 | 3.755063 | 0.813722 | 0.044385 | 0.552814 | 0 | 0 | 9 | 22 | 4 | 5 | 0.048444 | 0.135073 | -7.281723 |
YKXVYNMTCSKNPO-UHFFFAOYSA-N | YKXVYNMTCSKNPO | CCOC(=O)c1sc(C)c2c1NC(C)(c1ccccc1)NC2=O | geom_drugs | true | batch1 | -4.618121 | 0.204538 | 4.844194 | 5.594528 | 2.073902 | 1.040516 | 0.80725 | 0.745755 | 0.391304 | 0 | 2.227108 | 0 | 0.0001 | 7.863908 | 0 | 0.046207 | 0.614029 | 0 | 0 | 2 | 14 | 1 | 1 | 0.024767 | 0.136131 | -4.618121 |
YLEGVVLFGXFLCF-UHFFFAOYSA-N | YLEGVVLFGXFLCF | CCOc1ccc(C2Nc3ccccc3C(CC)(CC)O2)cc1 | geom_drugs | true | batch1 | -5.755993 | 0.240707 | 3.567519 | 4.525846 | 2.125279 | 1.104 | 1 | 0.92329 | 0.521739 | 1 | 1.989781 | 0 | 0 | 5.660098 | 0 | 0 | 0.11978 | 0 | 0 | 7 | 19 | 3 | 2 | 0 | 0.18215 | -5.755993 |
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