inchikey stringlengths 27 27 | name stringlengths 8 41 | smiles stringlengths 10 156 | source stringclasses 5
values | docked bool 1
class | batch stringclasses 15
values | DockingScore float64 -67.37 1.39 | Pose_Energy float64 -0.03 0.53 | Distance_to_Cavity_Center float64 0.01 12.1 | Distance_to_Portal float64 0.28 10.8 | Insertion_Depth float64 -4.47 3.43 | Packing_Coefficient float64 0 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 1.37 2.79 | Pose_RMSD_to_Template float64 0 0 | Portal_Compatibility float64 0 0.2 | Positive_Center_to_Portal_Distance float64 0.12 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 -67.37 1.39 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
AANLHYMQRUJQGC-RFZPGFLSSA-N | AANLHYMQRUJQGC-RFZPGFLSSA-N | FC(F)(F)[C@@]12CC[C@@H]1C2 | top100 | true | top100 | -6.627224 | 0.276874 | 0.24442 | 1.709069 | 3.306561 | 0.395527 | 0.776187 | 0.776187 | 1 | 0 | 2.599202 | 0 | 0.008543 | 1.873103 | 0.317796 | 0.013268 | 0.68096 | 0 | 0 | 6 | 15 | 0 | 0 | 0 | 0.11591 | -6.627224 |
APJNBAHDDFOIDD-UHFFFAOYSA-O | APJNBAHDDFOIDD-UHFFFAOYSA-O | O=C1CSC2(C[NH+]3CCC2CC3)N1 | top100 | true | top100 | -6.734937 | 0.445666 | 2.925069 | 4.142545 | 2.182598 | 0.643642 | 0.964396 | 0.671993 | 0.846154 | 1 | 1.960548 | 0 | 0.050789 | 5.286802 | 0.422821 | 0.150861 | 0.869028 | 0 | 0 | 1 | 12 | 3 | 2 | 0 | 0.204842 | -6.734937 |
AVRXEHITALYOTM-UHFFFAOYSA-N | AVRXEHITALYOTM-UHFFFAOYSA-N | NC(=O)NCCC1=CCCCC1 | top100 | true | top100 | -6.457477 | 0.43721 | 0.24518 | 1.909136 | 3.346666 | 0.617979 | 1 | 1 | 1 | 2 | 1.784564 | 0 | 0.019204 | 3.8595 | 0.252298 | 0.04282 | 0.521934 | 0 | 0 | 10 | 22 | 3 | 2 | 0 | 0.178123 | -6.457477 |
BAAXKCZETBEOIU-UHFFFAOYSA-N | BAAXKCZETBEOIU-UHFFFAOYSA-N | FC(F)(F)C12CC(C1)C2 | top100 | true | top100 | -6.649817 | 0.27688 | 0.279865 | 1.994548 | 3.287197 | 0.397849 | 0.776187 | 0.776187 | 1 | 0 | 2.599594 | 0 | 0.004835 | 2.832865 | 0 | 0.010001 | 0.603001 | 0 | 0 | 4 | 15 | 0 | 0 | 0 | 0.120276 | -6.649817 |
BFDAXJUBZJXJQX-RXMQYKEDSA-N | BFDAXJUBZJXJQX-RXMQYKEDSA-N | FC(F)(F)[C@@H]1C=CCC1 | top100 | true | top100 | -6.532348 | 0.279641 | 0.52936 | 2.218392 | 3.262784 | 0.400573 | 0.776187 | 0.776187 | 1 | 0 | 2.652379 | 0 | 0.00656 | 3.269911 | 0.435574 | 0.006568 | 0.461616 | 0 | 0 | 4 | 16 | 0 | 0 | 0 | 0.170763 | -6.532348 |
BJCKAASSQFLJRJ-ULAWRXDQSA-N | BJCKAASSQFLJRJ-ULAWRXDQSA-N | O[C@]12CC=C[C@@H]3[C@H](C1)[C@@H]32 | top100 | true | top100 | -6.692753 | 0.332971 | 0.778989 | 2.3721 | 2.648045 | 0.431742 | 0.905437 | 0.823585 | 1 | 0 | 2.123317 | 0 | 0 | 2.473289 | 0.759708 | 0 | 1 | 0 | 0 | 5 | 17 | 1 | 1 | 0 | 0.126684 | -6.692753 |
BJFLSRMQMPBMDG-UHFFFAOYSA-N | BJFLSRMQMPBMDG-UHFFFAOYSA-N | CNC(=O)NC1CCCc2ccccc21 | top100 | true | top100 | -6.372507 | 0.397838 | 0.270194 | 1.820506 | 3.333874 | 0.715298 | 1 | 1 | 1 | 1 | 1.846565 | 0 | 0.019984 | 3.008984 | 0 | 0.040333 | 0.585898 | 0 | 0 | 10 | 25 | 3 | 2 | 0 | 0.401154 | -6.372507 |
BJVRTNTVXIZAOI-UHFFFAOYSA-N | BJVRTNTVXIZAOI-UHFFFAOYSA-N | CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1=NCCS1 | top100 | true | top100 | -6.233259 | 0.24004 | 2.813559 | 3.767106 | 2.459806 | 1.219068 | 1 | 1 | 0.6 | 1 | 1.939897 | 0 | 0 | 1.716275 | 0.443482 | 0 | 0.79859 | 0 | 0 | 10 | 22 | 5 | 2 | 0.176 | 0.173165 | -6.233259 |
BOQXZTQIUYCWFK-DTORHVGOSA-N | BOQXZTQIUYCWFK-DTORHVGOSA-N | CC1=C(C)C[C@H]2C[C@H]2C1 | top100 | true | top100 | -6.042128 | 0.405086 | 0.332123 | 1.665161 | 3.311104 | 0.493018 | 1 | 1 | 1 | 0 | 2.425741 | 0 | 0 | 3.095232 | 0 | 0 | 1 | 0 | 0 | 9 | 23 | 0 | 0 | 0 | 0.135295 | -6.042128 |
BUAVPRGEIAVFBF-UHFFFAOYSA-O | BUAVPRGEIAVFBF-UHFFFAOYSA-O | O=C(O)CC1[NH2+]CCc2ccccc21 | top100 | true | top100 | -4.951366 | 0.361915 | 3.994568 | 4.814445 | 1.855187 | 0.651211 | 0.697783 | 0.472583 | 0.571429 | 2 | 2.009484 | 0 | 0.04176 | 4.652908 | 0 | 0.141575 | 0.181557 | 0 | 0 | 0 | 9 | 3 | 3 | 0 | 0.14388 | -4.951366 |
BUGYDGFZZOZRHP-UHFFFAOYSA-O | BUGYDGFZZOZRHP-UHFFFAOYSA-O | CC12CC3CC(C)(C1)CC([NH3+])(C3)C2 | top100 | true | top100 | -4.559084 | 0.346537 | 4.684626 | 3.738986 | 1.059993 | 0.694882 | 0.650118 | 0.650118 | 0.461538 | 1 | 2.036648 | 0 | 0.067269 | 4.950346 | 0.850825 | 0.144695 | 0.865842 | 1 | 0.978281 | 11 | 14 | 0 | 1 | 0 | 0.116882 | -4.559084 |
BUORAJYOQCMOQY-SFYZADRCSA-N | BUORAJYOQCMOQY-SFYZADRCSA-N | C[C@@]12C=C(CO)C[C@@H]1C2 | top100 | true | top100 | -5.682682 | 0.36399 | 0.645765 | 1.134627 | 3.056243 | 0.466581 | 0.957324 | 0.875472 | 1 | 1 | 1.877695 | 0 | 0 | 4.106934 | 0.223571 | 0 | 0.287337 | 1 | 0.259098 | 8 | 19 | 1 | 1 | 0 | 0.147523 | -5.682682 |
BVFCWIVZJMNHLS-UHFFFAOYSA-O | BVFCWIVZJMNHLS-UHFFFAOYSA-O | COCC(C)[NH2+]Cc1cccc([N+](=O)[O-])c1 | top100 | true | top100 | -4.902722 | 0.415549 | 1.259508 | 2.704995 | 2.937275 | 0.772875 | 1 | 0.997052 | 0.875 | 0 | 2.402999 | 0 | 0.139121 | 3.206727 | 0.620205 | 0.139123 | 1 | 0 | 0 | 2 | 19 | 4 | 1 | 0.119733 | 0.185971 | -4.902722 |
BYJAVTDNIXVSPW-UHFFFAOYSA-O | BYJAVTDNIXVSPW-UHFFFAOYSA-O | c1ccc2c(c1)CCCC2C1=NCC[NH2+]1 | top100 | true | top100 | -5.741101 | 0.45975 | 3.04484 | 2.208585 | 2.43381 | 0.720889 | 1 | 1 | 0.8 | 0 | 2.182294 | 0 | 0.14491 | 4.124556 | 0.638046 | 0.179435 | 0.74425 | 1 | 0.937974 | 7 | 21 | 1 | 0 | 0 | 0.230844 | -5.741101 |
CDLBLADCRFVMDK-LURQLKTLSA-N | CDLBLADCRFVMDK-LURQLKTLSA-N | CC[C@H]1[C@H]2C[C@H](C2)[C@H]1C | top100 | true | top100 | -6.044868 | 0.419283 | 0.434161 | 1.983848 | 3.157412 | 0.513376 | 1 | 1 | 1 | 0 | 2.353394 | 0 | 0 | 1.751003 | 0.55634 | 0 | 1 | 0 | 0 | 6 | 25 | 0 | 0 | 0 | 0.132852 | -6.044868 |
CEKFKMFEZJBLFD-CWKFCGSDSA-N | CEKFKMFEZJBLFD-CWKFCGSDSA-N | C[C@]12[C@@H]3[C@H]4[CH][C](CN41)[C@@H]32 | top100 | true | top100 | -5.749849 | 0.366927 | 1.13523 | 1.335693 | 3.053262 | 0.418523 | 0.911024 | 0.823585 | 1 | 0 | 2.314419 | 0 | 0.095485 | 1.601972 | 0.91188 | 0.1808 | 0.47565 | 1 | 0.40893 | 6 | 17 | 1 | 1 | 0 | 0.137272 | -5.749849 |
CHQJPAHAZTZYRZ-UHFFFAOYSA-O | CHQJPAHAZTZYRZ-UHFFFAOYSA-O | c1ccc2c(c1)CC[NH+](C1CCCCC1)C2 | top100 | true | top100 | -6.649768 | 0.378042 | 0.883412 | 2.36244 | 3.051186 | 0.814136 | 1 | 1 | 0.875 | 0 | 2.441771 | 0 | 0.12411 | 3.443139 | 0.34827 | 0.125958 | 0.846025 | 0 | 0 | 4 | 28 | 1 | 0 | 0 | 0.160707 | -6.649768 |
CIXTWNNLMOWJGX-UHFFFAOYSA-N | CIXTWNNLMOWJGX-UHFFFAOYSA-N | Cc1ccccc1CN1CCN(CC2CC2)CC1CCO | top100 | true | top100 | -4.820873 | 0.247028 | 3.416946 | 4.12893 | 1.553571 | 1.076129 | 1 | 1 | 0.52381 | 1 | 1.802837 | 0 | 0.012733 | 6.045363 | 0.326384 | 0.096375 | 0.379089 | 0 | 0 | 6 | 22 | 1 | 1 | 0 | 0.128418 | -4.820873 |
CMCRETFDTQIQDU-MCZDJUMJSA-N | CMCRETFDTQIQDU-MCZDJUMJSA-N | C[C@]12C[C@H]3[C@@H]4[C@H]3[C@H]1C[C@@H]42 | top100 | true | top100 | -6.245326 | 0.368259 | 0.358266 | 1.812068 | 3.153357 | 0.453907 | 0.975177 | 0.975177 | 1 | 0 | 2.580943 | 0 | 0 | 1.821005 | 0.868988 | 0 | 1 | 0 | 0 | 7 | 20 | 0 | 0 | 0 | 0.108311 | -6.245326 |
CMIUTYILKSAUTG-POYBYMJQSA-N | CMIUTYILKSAUTG-POYBYMJQSA-N | O[C@@]12CCC3(CC3)[C@@H]1C2 | top100 | true | top100 | -6.696643 | 0.359946 | 0.699387 | 2.247547 | 3.147457 | 0.461534 | 0.957324 | 0.875472 | 1 | 1 | 1.85709 | 0 | 0 | 2.415048 | 0.786167 | 0 | 1 | 0 | 0 | 8 | 19 | 1 | 1 | 0 | 0.177672 | -6.696643 |
CQXADFVORZEARL-UHFFFAOYSA-O | CQXADFVORZEARL-UHFFFAOYSA-O | C1COC([NH2+]C(C2CC2)C2CC2)=N1 | top100 | true | top100 | -4.563395 | 0.486734 | 1.692928 | 1.336727 | 2.454426 | 0.658638 | 1 | 1 | 0.923077 | 0 | 2.252239 | 0 | 0.114326 | 2.628294 | 0.81399 | 0.12406 | 0.477172 | 1 | 0.524066 | 10 | 22 | 3 | 1 | 0 | 0.201726 | -4.563395 |
DBGIVFWFUFKIQN-VIFPVBQESA-O | DBGIVFWFUFKIQN-VIFPVBQESA-O | CC[NH2+][C@@H](C)Cc1cccc(C(F)(F)F)c1 | top100 | true | top100 | -5.68775 | 0.378822 | 1.027749 | 2.705588 | 2.651302 | 0.771756 | 1 | 1 | 0.875 | 1 | 1.772784 | 0 | 0.077759 | 3.587879 | 0.370904 | 0.080739 | 0.855944 | 0 | 0 | 7 | 22 | 1 | 1 | 0 | 0.13439 | -5.68775 |
DBJZXBFGAFKJJE-ABRLLLAPSA-N | DBJZXBFGAFKJJE-ABRLLLAPSA-N | C[C@H]1[C@H]2C[C@@H]3C[C@]3(C)[C@@H]12 | top100 | true | top100 | -6.239366 | 0.402143 | 0.376032 | 2.009212 | 3.378902 | 0.489061 | 1 | 1 | 1 | 0 | 2.516943 | 0 | 0 | 2.933183 | 0.020116 | 0 | 0.462886 | 0 | 0 | 7 | 23 | 0 | 0 | 0 | 0.126937 | -6.239366 |
DGWCXOQFAIUBDR-ZTKNNBQKSA-N | DGWCXOQFAIUBDR-ZTKNNBQKSA-N | C1[C@@H]2C[C@]34CC[C@H]3[C@H]1[C@H]24 | top100 | true | top100 | -6.554025 | 0.364109 | 0.215508 | 1.74176 | 3.425633 | 0.448774 | 0.975177 | 0.975177 | 1 | 0 | 2.476423 | 0 | 0 | 2.478935 | 0.738925 | 0 | 1 | 0 | 0 | 7 | 21 | 0 | 0 | 0 | 0.120347 | -6.554025 |
DGYAWEUXLAVWTK-QIHZWZBLSA-N | DGYAWEUXLAVWTK-QIHZWZBLSA-N | COC[C@@]12[C@H]3[C@H]4[C@@H]1N4[C@H]32 | top100 | true | top100 | -5.991989 | 0.386404 | 1.603983 | 2.95877 | 3.02134 | 0.419556 | 0.893171 | 0.749823 | 1 | 1 | 1.780068 | 0 | 0.169126 | 2.416897 | 0.791008 | 0.197149 | 1 | 0 | 0 | 2 | 16 | 2 | 2 | 0 | 0.14748 | -5.991989 |
DHSSDEDRBUKTQY-UHFFFAOYSA-O | DHSSDEDRBUKTQY-UHFFFAOYSA-O | C=CCN1CCc2nc([NH3+])sc2CC1 | top100 | true | top100 | -6.140416 | 0.436999 | 1.045606 | 1.337227 | 2.887228 | 0.708932 | 1 | 0.949234 | 0.928571 | 1 | 2.002184 | 0 | 0.09635 | 2.274616 | 0.788272 | 0.119351 | 1 | 1 | 0.381051 | 10 | 19 | 3 | 2 | 0 | 0.103388 | -6.140416 |
DKKOGBSTGPXBRI-UHFFFAOYSA-O | DKKOGBSTGPXBRI-UHFFFAOYSA-O | c1ccc(C[NH2+]C2=NCCCCC2)cc1 | top100 | true | top100 | -5.361437 | 0.403464 | 2.785902 | 3.63968 | 1.955115 | 0.755154 | 0.946576 | 0.771698 | 0.666667 | 0 | 2.358429 | 0 | 0.110401 | 4.110281 | 0.337919 | 0.135812 | 0.87721 | 0 | 0 | 5 | 15 | 2 | 0 | 0 | 0.125119 | -5.361437 |
DPUNYQBWNDWMEF-UHFFFAOYSA-N | DPUNYQBWNDWMEF-UHFFFAOYSA-N | O=C(NC(=S)N1CCN(CCO)CC1)C12CC3CC(CC(C3)C1)C2 | top100 | true | top100 | -5.062189 | 0.240109 | 4.411047 | 5.081395 | 2.566855 | 1.181563 | 1 | 0.827654 | 0.5 | 1 | 2.075137 | 0 | 0 | 5.917389 | 0.28175 | 0 | 0.787286 | 0 | 0 | 7 | 19 | 4 | 3 | 0 | 0.210063 | -5.062189 |
DQSFPRBOFBIYKF-CSMHCCOUSA-N | DQSFPRBOFBIYKF-CSMHCCOUSA-N | CC[C@]12C[C@H]1C[C@]2(C)O | top100 | true | top100 | -6.164037 | 0.404472 | 0.510595 | 2.217574 | 3.225256 | 0.492186 | 1 | 0.927359 | 1 | 0 | 2.30302 | 0 | 0 | 2.211833 | 0.793912 | 0 | 1 | 0 | 0 | 12 | 21 | 1 | 1 | 0 | 0.140006 | -6.164037 |
FLTJDUOFAQWHDF-UHFFFAOYSA-N | FLTJDUOFAQWHDF-UHFFFAOYSA-N | CCCCC(C)(C)C | top100 | true | top100 | -4.301594 | 0.424608 | 0.868177 | 2.404897 | 3.238584 | 0.521835 | 1 | 1 | 1 | 0 | 2.38766 | 0 | 0 | 1.342312 | 0.651592 | 0 | 1 | 0 | 0 | 3 | 25 | 0 | 0 | 0 | 0.124031 | -4.301594 |
FSVXIJYMSQOPNW-BIIVOSGPSA-N | FSVXIJYMSQOPNW-BIIVOSGPSA-N | C[C@H]1C[C@]12C[C@H](CO)C2 | top100 | true | top100 | -5.615374 | 0.393578 | 0.691425 | 1.540046 | 3.131209 | 0.490982 | 1 | 0.927359 | 1 | 1 | 2.087031 | 0 | 0 | 2.843077 | 0.616824 | 0 | 0.372244 | 0 | 0 | 8 | 21 | 1 | 1 | 0 | 0.175584 | -5.615374 |
GBHSESYPDGYNLK-UHFFFAOYSA-N | GBHSESYPDGYNLK-UHFFFAOYSA-N | FC(F)(F)C1CC=CC1 | top100 | true | top100 | -6.497019 | 0.277348 | 0.604776 | 2.272904 | 3.274637 | 0.399427 | 0.776187 | 0.776187 | 1 | 0 | 2.670095 | 0 | 0.003327 | 3.30838 | 0.414825 | 0.003337 | 0.468152 | 0 | 0 | 2 | 16 | 0 | 0 | 0 | 0.149685 | -6.497019 |
GKCGWXNLOYTUNC-UHFFFAOYSA-O | GKCGWXNLOYTUNC-UHFFFAOYSA-O | C1CCC(N=C(NC23CC4CC(CC(C4)C2)C3)[NH+]2CCOCC2)CC1 | top100 | true | top100 | -5.811431 | 0.261498 | 3.577271 | 3.891501 | 1.273117 | 1.256717 | 1 | 1 | 0.56 | 0 | 2.11837 | 0 | 0.025522 | 4.409049 | 0.414881 | 0.036781 | 0.434817 | 0 | 0 | 11 | 26 | 3 | 0 | 0 | 0.134831 | -5.811431 |
GLWKVBMAXIHLJD-MSWJXISNSA-N | GLWKVBMAXIHLJD-MSWJXISNSA-N | C[C@]12CCC3C(CC[C@H]4CCCC[C@]34C)C1CC[C@@]2(O)CNCCO | top100 | true | top100 | -7.459479 | 0.289611 | 1.338205 | 1.679969 | 3.098652 | 1.313921 | 1 | 1 | 0.76 | 1 | 1.766847 | 0 | 0.11024 | 4.171094 | 0.469627 | 0.139549 | 0.744701 | 0 | 0 | 17 | 37 | 2 | 3 | 0 | 0.223022 | -7.459479 |
GPNDJOUZGOEGEI-UHFFFAOYSA-O | GPNDJOUZGOEGEI-UHFFFAOYSA-O | CC(C)(C)Sc1ccc([NH3+])nc1 | top100 | true | top100 | -6.339563 | 0.432123 | 0.504257 | 2.107088 | 3.141873 | 0.642523 | 1 | 0.975177 | 1 | 1 | 2.02886 | 0 | 0 | 6.061454 | 0 | 0 | 0.516215 | 0 | 0 | 9 | 21 | 2 | 0 | 0 | 0.152482 | -6.339563 |
GPQSVSJUWQBYLL-XUTVFYLZSA-N | GPQSVSJUWQBYLL-XUTVFYLZSA-N | O[C@H]1C[C@]2(C[C@H]3C[C@H]32)C1 | top100 | true | top100 | -6.711242 | 0.358262 | 0.781398 | 2.329631 | 3.194489 | 0.459441 | 0.957324 | 0.875472 | 1 | 1 | 1.759032 | 0 | 0 | 3.394922 | 0.633931 | 0 | 1 | 0 | 0 | 4 | 19 | 1 | 1 | 0 | 0.134497 | -6.711242 |
GPYQCFFYXYYNET-SSDOTTSWSA-N | GPYQCFFYXYYNET-SSDOTTSWSA-N | N[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1 | top100 | true | top100 | -7.048852 | 0.432234 | 0.704275 | 2.272151 | 3.060687 | 0.696315 | 1 | 1 | 0.933333 | 0 | 2.194413 | 0 | 0.043314 | 4.111188 | 0 | 0.106611 | 0.080154 | 0 | 0 | 6 | 25 | 2 | 2 | 0 | 0.14322 | -7.048852 |
GPYYBGAAAREIRT-UHFFFAOYSA-O | GPYYBGAAAREIRT-UHFFFAOYSA-O | CC12CC3CC(C)(C1)CC(C[NH3+])(C3)C2 | top100 | true | top100 | -7.433412 | 0.395264 | 1.124017 | 2.668179 | 2.827091 | 0.754695 | 1 | 1 | 1 | 0 | 2.148923 | 0 | 0.061674 | 5.050045 | 0.30986 | 0.145116 | 0.814882 | 0 | 0 | 14 | 34 | 1 | 1 | 0 | 0.132753 | -7.433412 |
GQOKUXSBHMWWGX-UHFFFAOYSA-N | GQOKUXSBHMWWGX-UHFFFAOYSA-N | CC(C)(C)CC(F)(F)F | top100 | true | top100 | -6.335371 | 0.348455 | 0.47579 | 2.130341 | 3.234786 | 0.456545 | 0.879961 | 0.879961 | 1 | 0 | 2.321778 | 0 | 0.004153 | 2.818256 | 0 | 0.008615 | 0.76808 | 0 | 0 | 3 | 20 | 0 | 0 | 0 | 0.129755 | -6.335371 |
GSRXJESEABWAQQ-UHFFFAOYSA-N | GSRXJESEABWAQQ-UHFFFAOYSA-N | NC(=O)c1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2 | top100 | true | top100 | -7.531744 | 0.231764 | 2.873241 | 3.768665 | 1.835981 | 1.061391 | 1 | 1 | 0.652174 | 2 | 1.965571 | 0 | 0 | 5.462822 | 0.443783 | 0 | 0.354369 | 0 | 0 | 13 | 30 | 2 | 2 | 0.101583 | 0.27314 | -7.531744 |
GXPYCYWPUGKQIJ-JTQLQIEISA-N | GXPYCYWPUGKQIJ-JTQLQIEISA-N | FC(F)(F)c1cccc([C@@H]2CNCCO2)c1 | top100 | true | top100 | -6.238634 | 0.443182 | 1.005394 | 1.554058 | 3.246946 | 0.695799 | 1 | 0.997473 | 0.8125 | 1 | 2.095259 | 0 | 0.089068 | 2.74867 | 0.345804 | 0.093721 | 0.852202 | 0 | 0 | 5 | 19 | 1 | 2 | 0 | 0.132072 | -6.238634 |
GXPYCYWPUGKQIJ-UHFFFAOYSA-N | GXPYCYWPUGKQIJ-UHFFFAOYSA-N | FC(F)(F)c1cccc(C2CNCCO2)c1 | top100 | true | top100 | -6.359284 | 0.421584 | 0.869098 | 1.62767 | 3.117568 | 0.697606 | 1 | 1 | 0.875 | 1 | 1.956374 | 0 | 0.043876 | 2.733698 | 0.267076 | 0.092654 | 0.795444 | 0 | 0 | 6 | 19 | 2 | 2 | 0 | 0.167809 | -6.359284 |
HDYOYIAYFPQPIP-UHFFFAOYSA-O | HDYOYIAYFPQPIP-UHFFFAOYSA-O | CC1CCc2ccccc2[NH+]1C(=N)N(C)C | top100 | true | top100 | -4.464732 | 0.325192 | 3.505661 | 4.123143 | 1.510828 | 0.798308 | 1 | 0.919222 | 0.75 | 1 | 2.065954 | 0 | 0.003841 | 5.580379 | 0.201788 | 0.031676 | 0.719595 | 0 | 0 | 3 | 17 | 2 | 0 | 0 | 0.138951 | -4.464732 |
HFOXDWQEQRXDBQ-UHFFFAOYSA-O | HFOXDWQEQRXDBQ-UHFFFAOYSA-O | C=CCC([NH2+]c1ccco1)c1ccccc1 | top100 | true | top100 | -4.355728 | 0.357229 | 3.132398 | 3.622871 | 1.401479 | 0.767484 | 1 | 0.971109 | 0.6875 | 0 | 2.123142 | 0 | 0 | 4.82945 | 0.459489 | 0 | 0.461102 | 0 | 0 | 5 | 19 | 1 | 1 | 0 | 0.158022 | -4.355728 |
HHSBGGZSZPZXDQ-UHFFFAOYSA-N | HHSBGGZSZPZXDQ-UHFFFAOYSA-N | Cc1ccc(CN2CCNC2=O)cc1 | top100 | true | top100 | -6.786494 | 0.439373 | 0.283954 | 1.538659 | 3.225865 | 0.660588 | 1 | 1 | 1 | 1 | 2.050496 | 0 | 0.033422 | 2.179116 | 0.480115 | 0.04337 | 0.836088 | 1 | 0.523252 | 7 | 23 | 3 | 2 | 0 | 0.178365 | -6.786494 |
HIHMFCYBCDKPFL-RZUNNTJFSA-N | HIHMFCYBCDKPFL-RZUNNTJFSA-N | OCC[C@@H]1[C@@H]2C[C@@H]3[C@H]1[C@@H]32 | top100 | true | top100 | -5.570312 | 0.35847 | 0.71927 | 1.841763 | 3.00047 | 0.459699 | 0.957324 | 0.875472 | 1 | 1 | 1.953087 | 0 | 0 | 3.423462 | 0.549909 | 0 | 1 | 0 | 0 | 4 | 18 | 1 | 1 | 0 | 0.147681 | -5.570312 |
HLDWQAGDITYLRA-UHFFFAOYSA-O | HLDWQAGDITYLRA-UHFFFAOYSA-O | O=[N+]([O-])c1ccc(CSC2=NCC[NH2+]2)cc1 | top100 | true | top100 | -5.554995 | 0.402903 | 0.515061 | 2.020029 | 3.123241 | 0.733878 | 1 | 0.819517 | 0.9375 | 0 | 2.156703 | 0 | 0.041357 | 4.504659 | 0.28215 | 0.126587 | 0.575815 | 0 | 0 | 4 | 15 | 5 | 0 | 0.201833 | 0.133324 | -5.554995 |
HLQUAMINQDDMMQ-DTORHVGOSA-N | HLQUAMINQDDMMQ-DTORHVGOSA-N | CC[C@]12CC[C@@]1(C)CC2 | top100 | true | top100 | -6.158674 | 0.421386 | 0.593159 | 1.94144 | 3.346243 | 0.516645 | 1 | 1 | 1 | 0 | 2.35739 | 0 | 0 | 3.178296 | 0.533963 | 0 | 1 | 0 | 0 | 8 | 25 | 0 | 0 | 0 | 0.116233 | -6.158674 |
HMFCJXUBWSMHRG-UHFFFAOYSA-N | HMFCJXUBWSMHRG-UHFFFAOYSA-N | CC(Cl)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 | top100 | true | top100 | -7.083091 | 0.278933 | 2.695418 | 1.980534 | 1.437934 | 0.924444 | 1 | 1 | 0.684211 | 1 | 1.807289 | 0 | 0.043672 | 3.065963 | 0.657193 | 0.043868 | 0.637218 | 0 | 0 | 8 | 26 | 2 | 1 | 0 | 0.23073 | -7.083091 |
HQPYIEIEGGQYLS-CRCLSJGQSA-N | HQPYIEIEGGQYLS-CRCLSJGQSA-N | C[C@H]1CC[C@H]1C(F)(F)F | top100 | true | top100 | -6.764569 | 0.311374 | 0.349824 | 1.909408 | 3.381557 | 0.425978 | 0.828074 | 0.828074 | 1 | 0 | 2.627473 | 0 | 0.005149 | 3.018301 | 0 | 0.010383 | 0.50173 | 0 | 0 | 6 | 18 | 0 | 0 | 0 | 0.129256 | -6.764569 |
HUKCWCNQJHRMBR-UHFFFAOYSA-N | HUKCWCNQJHRMBR-UHFFFAOYSA-N | CC1(C(F)(F)F)CC1 | top100 | true | top100 | -6.14718 | 0.239824 | 0.479326 | 1.305408 | 3.004374 | 0.370265 | 0.702426 | 0.702426 | 1 | 0 | 2.715422 | 0 | 0.005157 | 1.292636 | 0.671857 | 0.012804 | 0.812052 | 0 | 0 | 5 | 15 | 0 | 0 | 0 | 0.121958 | -6.14718 |
HXLMUSIVMYUFBV-XLPZGREQSA-N | HXLMUSIVMYUFBV-XLPZGREQSA-N | C1CC1[C@H]1C[C@H]2C[C@H]21 | top100 | true | top100 | -4.983455 | 0.333086 | 0.196618 | 1.644526 | 3.23686 | 0.433147 | 0.901416 | 0.901416 | 1 | 0 | 2.407279 | 0 | 0 | 1.346623 | 0.82505 | 0 | 1 | 0 | 0 | 6 | 20 | 0 | 0 | 0 | 0.14835 | -4.983455 |
HYVIGCJJIMMLDX-UHFFFAOYSA-O | HYVIGCJJIMMLDX-UHFFFAOYSA-O | Clc1ccc(C[NH+]2CCCCCC2)cc1 | top100 | true | top100 | -5.757106 | 0.402222 | 1.460012 | 2.889088 | 2.681233 | 0.788272 | 1 | 1 | 0.933333 | 0 | 2.377702 | 0 | 0.136098 | 3.173584 | 0.540435 | 0.136122 | 1 | 0 | 0 | 4 | 25 | 1 | 1 | 0 | 0.150445 | -5.757106 |
IAMKTBHDOJFBLK-FSDSQADBSA-N | IAMKTBHDOJFBLK-FSDSQADBSA-N | OC[C@H]1C[C@H]2CC[C@H]21 | top100 | true | top100 | -5.910971 | 0.32463 | 0.264707 | 1.710753 | 3.300117 | 0.428129 | 0.883563 | 0.80171 | 1 | 0 | 2.356037 | 0 | 0 | 3.317428 | 0.19164 | 0 | 0.075085 | 0 | 0 | 6 | 18 | 1 | 1 | 0 | 0.117387 | -5.910971 |
IFZAAQJJFQHGIG-UHFFFAOYSA-N | IFZAAQJJFQHGIG-UHFFFAOYSA-N | S=c1nn[nH]n1C12CC3CC(CC(C3)C1)C2 | top100 | true | top100 | -7.524905 | 0.36057 | 1.861003 | 3.36849 | 2.498995 | 0.75091 | 1 | 1 | 0.9375 | 1 | 1.837457 | 0 | 0 | 4.956745 | 0.260901 | 0 | 0.721555 | 0 | 0 | 8 | 26 | 3 | 0 | 0 | 0.190033 | -7.524905 |
IGTGWRAKJCYGTJ-JQCXWYLXSA-N | IGTGWRAKJCYGTJ-JQCXWYLXSA-N | C1C[C@@H]2C[C@H]1C[C@@H]1C[C@H]21 | top100 | true | top100 | -6.734083 | 0.391541 | 0.297542 | 1.838942 | 3.419299 | 0.475269 | 1 | 1 | 1 | 0 | 2.66071 | 0 | 0 | 4.203542 | 0.146593 | 0 | 0.768127 | 0 | 0 | 8 | 23 | 0 | 0 | 0 | 0.108843 | -6.734083 |
IILDWNDHKLONIG-BWZBUEFSSA-N | IILDWNDHKLONIG-BWZBUEFSSA-N | O[C@]12C[C]3[CH]C[C@H](C1)[C@@H]32 | top100 | true | top100 | -6.784455 | 0.322308 | 0.618912 | 2.196033 | 2.984644 | 0.43091 | 0.905437 | 0.823585 | 1 | 1 | 2.002291 | 0 | 0 | 4.623318 | 0 | 0 | 0.450753 | 0 | 0 | 5 | 17 | 1 | 0 | 0 | 0.110836 | -6.784455 |
IOVCXCNVWFQXJW-ULAWRXDQSA-N | IOVCXCNVWFQXJW-ULAWRXDQSA-N | CN1[C@H]2[C@H]3C[C@]1(C)[C@]32C | top100 | true | top100 | -5.971844 | 0.455319 | 0.803563 | 2.024351 | 3.308433 | 0.471656 | 1 | 0.927359 | 1 | 0 | 2.477562 | 0 | 0.148057 | 3.157663 | 0.539134 | 0.148123 | 1 | 0 | 0 | 4 | 21 | 1 | 1 | 0 | 0.122733 | -5.971844 |
IQINEFSQCFXZEN-UHFFFAOYSA-N | IQINEFSQCFXZEN-UHFFFAOYSA-N | COc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC | top100 | true | top100 | -5.940154 | 0.251306 | 3.743526 | 3.100462 | 1.39486 | 1.075842 | 1 | 1 | 0.652174 | 0 | 2.253482 | 0 | 0 | 3.14622 | 0.64241 | 0 | 0.738216 | 0 | 0 | 12 | 29 | 2 | 1 | 0 | 0.144554 | -5.940154 |
IVCDBYCRXJDEBT-LURJTMIESA-N | IVCDBYCRXJDEBT-LURJTMIESA-N | C[C@@H](CO)C12CN(C1)C2 | top100 | true | top100 | -5.083572 | 0.426596 | 1.36353 | 3.056031 | 2.459975 | 0.481462 | 0.996945 | 0.827654 | 1 | 1 | 2.050228 | 0 | 0.09111 | 4.963943 | 0.290845 | 0.198332 | 0.425444 | 1 | 0.564385 | 9 | 18 | 2 | 2 | 0 | 0.148778 | -5.083572 |
JMPQQXWPKDTARU-KVSKUHBBSA-N | JMPQQXWPKDTARU-KVSKUHBBSA-N | C[C@H]1[C@@H]2CC[C@H]1C2 | top100 | true | top100 | -5.733044 | 0.284318 | 0.582994 | 2.264825 | 3.007706 | 0.393319 | 0.827654 | 0.827654 | 1 | 0 | 2.694954 | 0 | 0 | 4.013426 | 0 | 0 | 0.386328 | 0 | 0 | 5 | 19 | 0 | 0 | 0 | 0.120163 | -5.733044 |
JPTDVAIQJDENSV-DJLDLDEBSA-N | JPTDVAIQJDENSV-DJLDLDEBSA-N | C1=CC[C@]23C[C@H]2C[C@@H]3C1 | top100 | true | top100 | -6.5497 | 0.372425 | 0.399715 | 1.597899 | 3.222344 | 0.459068 | 0.975177 | 0.975177 | 1 | 0 | 2.48632 | 0 | 0 | 2.744093 | 0.371278 | 0 | 0.480654 | 0 | 0 | 10 | 21 | 0 | 0 | 0 | 0.127069 | -6.5497 |
JSMYOAQDHBGTBR-GIDQEGPBSA-N | JSMYOAQDHBGTBR-GIDQEGPBSA-N | CN1C[C@H]1C12CC(C1)C2 | top100 | true | top100 | -5.06035 | 0.421249 | 1.337694 | 3.015572 | 2.63215 | 0.479369 | 1 | 0.927359 | 1 | 0 | 2.394063 | 0 | 0.058907 | 4.306817 | 0 | 0.160032 | 0.590447 | 0 | 0 | 7 | 20 | 1 | 1 | 0 | 0.123379 | -5.06035 |
JVJWJUQLRDIVJV-UHFFFAOYSA-O | JVJWJUQLRDIVJV-UHFFFAOYSA-O | [NH3+]c1nc(C23CC4CC(CC(C4)C2)C3)cs1 | top100 | true | top100 | -7.245064 | 0.342818 | 1.748716 | 1.472198 | 2.806598 | 0.785864 | 1 | 1 | 0.8125 | 0 | 2.138326 | 0 | 0 | 4.404826 | 0.558599 | 0 | 0.381003 | 0 | 0 | 7 | 28 | 1 | 0 | 0 | 0.097175 | -7.245064 |
KDZAHOWOSSCKGU-FOVOQCRYSA-N | KDZAHOWOSSCKGU-FOVOQCRYSA-N | C1C[C@H]2C[C@H]3C[C@@H]1[C@@H]2C3 | top100 | true | top100 | -6.69655 | 0.386168 | 0.397894 | 1.393422 | 3.089199 | 0.468473 | 1 | 1 | 1 | 0 | 2.643471 | 0 | 0 | 1.279895 | 0.886038 | 0 | 1 | 0 | 0 | 7 | 23 | 0 | 0 | 0 | 0.115849 | -6.69655 |
KGQLMUVUMUVKHY-ULHDWMFZSA-N | KGQLMUVUMUVKHY-ULHDWMFZSA-N | C[C@H]1[C@H]2[C@H]3CC[C@]1(C)[C@H]32 | top100 | true | top100 | -6.62482 | 0.397683 | 0.448787 | 1.991594 | 3.316955 | 0.483183 | 1 | 1 | 1 | 0 | 2.439424 | 0 | 0 | 3.885919 | 0 | 0 | 0.198558 | 0 | 0 | 7 | 23 | 0 | 0 | 0 | 0.113415 | -6.62482 |
KIEJOQSZMLKZBR-FLMNKLAKSA-N | KIEJOQSZMLKZBR-FLMNKLAKSA-N | C1C[C@H]2[C@H]3[C@@H]1[C@H]1[C@@H]2[C@@H]31 | top100 | true | top100 | -6.216276 | 0.286678 | 0.257359 | 1.955211 | 3.322234 | 0.388903 | 0.849529 | 0.849529 | 1 | 0 | 2.720297 | 0 | 0 | 4.430754 | 0 | 0 | 0.194441 | 0 | 0 | 4 | 18 | 0 | 0 | 0 | 0.10294 | -6.216276 |
KRAUCKDHEBBZGX-UHFFFAOYSA-O | KRAUCKDHEBBZGX-UHFFFAOYSA-O | CC1CCCCC1[NH2+]Cc1cccc([N+](=O)[O-])c1 | top100 | true | top100 | -5.817167 | 0.312497 | 3.047123 | 3.247454 | 1.285059 | 0.882437 | 1 | 1 | 0.722222 | 0 | 2.34109 | 0 | 0.063382 | 3.217316 | 0.005215 | 0.126773 | 1 | 0 | 0 | 10 | 29 | 1 | 1 | 0 | 0.135784 | -5.817167 |
LALSFTFHVSTMNW-ZKCHVHJHSA-N | LALSFTFHVSTMNW-ZKCHVHJHSA-N | CC[C@]1(CO)C[C@H](C)C1 | top100 | true | top100 | -5.296822 | 0.424347 | 0.444175 | 1.388328 | 2.997795 | 0.521405 | 1 | 0.979246 | 1 | 0 | 2.120959 | 0 | 0 | 2.61373 | 0.719837 | 0 | 1 | 0 | 0 | 10 | 22 | 1 | 1 | 0 | 0.129542 | -5.296822 |
LCAFGJGYCUMTGS-LLVKDONJSA-N | LCAFGJGYCUMTGS-LLVKDONJSA-N | NC[C@H]1CC(=O)N(Cc2ccccc2)C1 | top100 | true | top100 | -7.603231 | 0.407936 | 0.393878 | 1.5168 | 3.062324 | 0.720832 | 1 | 1 | 1 | 1 | 1.978884 | 0 | 0.051891 | 5.315323 | 0.348418 | 0.158823 | 1 | 0 | 0 | 6 | 25 | 3 | 2 | 0 | 0.145494 | -7.603231 |
LDRJYXDNZSHIHA-UHFFFAOYSA-N | LDRJYXDNZSHIHA-UHFFFAOYSA-N | O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(O)CC1 | top100 | true | top100 | -6.68271 | 0.264609 | 2.866725 | 4.068104 | 2.473905 | 0.971642 | 1 | 1 | 0.65 | 0 | 2.110771 | 0 | 0.011818 | 4.735456 | 0.24783 | 0.042613 | 0.536846 | 0 | 0 | 9 | 26 | 2 | 0 | 0 | 0.185702 | -6.68271 |
LLJZQDTZKRXIMF-SCSAIBSYSA-N | LLJZQDTZKRXIMF-SCSAIBSYSA-N | CC1(C)C[C@H]1C(F)(F)F | top100 | true | top100 | -6.332365 | 0.31454 | 0.352529 | 2.011233 | 3.302954 | 0.429849 | 0.828074 | 0.828074 | 1 | 0 | 2.289598 | 0 | 0.005371 | 2.697177 | 0 | 0.011443 | 0.6821 | 0 | 0 | 4 | 18 | 0 | 0 | 0 | 0.149341 | -6.332365 |
LXFNHTGMSGTRCK-UHFFFAOYSA-O | LXFNHTGMSGTRCK-UHFFFAOYSA-O | CC1CC(C)(C)[NH2+]C(C)c2ccccc21 | top100 | true | top100 | -4.757319 | 0.224731 | 4.887887 | 5.8298 | 1.963545 | 0.792401 | 0.546344 | 0.546344 | 0.4 | 0 | 2.262005 | 0 | 0.000644 | 7.49404 | 0 | 0.129432 | 0.474753 | 0 | 0 | 0 | 10 | 0 | 0 | 0 | 0.25148 | -4.757319 |
MAEVORUJDMVVKA-UHFFFAOYSA-N | MAEVORUJDMVVKA-UHFFFAOYSA-N | c1cc[n+](CCCC[n+]2ccccc2)cc1 | top100 | true | top100 | -6.226349 | 0.342225 | 1.352317 | 2.53422 | 3.212967 | 0.786638 | 1 | 1 | 0.8125 | 0 | 2.454015 | 0 | 0 | 5.352714 | 0.14876 | 0 | 0.307114 | 0 | 0 | 6 | 26 | 2 | 0 | 0 | 0.133075 | -6.226349 |
MCBIPKJFFFPPEE-STRDHONQSA-N | MCBIPKJFFFPPEE-STRDHONQSA-N | C[C@]12CC[C@H]3[C@@H]4[C@H]3[C@H]1[C@@H]42 | top100 | true | top100 | -6.186113 | 0.243861 | 0.278735 | 1.691362 | 3.290311 | 0 | 0.975177 | 0.975177 | 1 | 0 | 2.347129 | 0 | 0 | 3.027862 | 0 | 0 | 0.077876 | 0 | 0 | 8 | 21 | 0 | 0 | 0 | 0.10994 | -6.186113 |
MCMIZHFFNRDDER-UHFFFAOYSA-O | MCMIZHFFNRDDER-UHFFFAOYSA-O | O=C(NC12CC3CC(CC(C3)C1)C2)OC1C[NH+]2CCC1CC2 | top100 | true | top100 | -6.547787 | 0.284738 | 3.107598 | 3.307019 | 1.564184 | 1.066581 | 1 | 1 | 0.636364 | 0 | 2.401814 | 0 | 0.073674 | 4.088536 | 0.66895 | 0.089749 | 1 | 0 | 0 | 15 | 26 | 3 | 3 | 0 | 0.254023 | -6.547787 |
MICLSBBOZHGROK-WHFBIAKZSA-N | MICLSBBOZHGROK-WHFBIAKZSA-N | C[C@H]1C[C@]1(C)C(F)(F)F | top100 | true | top100 | -6.336658 | 0.315407 | 0.497558 | 1.826507 | 3.419427 | 0.430681 | 0.828074 | 0.828074 | 1 | 0 | 2.607008 | 0 | 0.005828 | 2.793731 | 0 | 0.012146 | 0.308507 | 0 | 0 | 5 | 17 | 0 | 0 | 0 | 0.123024 | -6.336658 |
MKVIIOWMZOUIBE-UHFFFAOYSA-N | MKVIIOWMZOUIBE-UHFFFAOYSA-N | NC(=O)NCC12CC3CC(CC(C3)C1)C2 | top100 | true | top100 | -7.784863 | 0.396444 | 1.196317 | 1.438326 | 2.990835 | 0.739642 | 1 | 1 | 0.933333 | 0 | 2.121852 | 0 | 0.037277 | 3.871646 | 0.509825 | 0.041727 | 0.777715 | 0 | 0 | 11 | 29 | 2 | 2 | 0 | 0.136118 | -7.784863 |
MLYTXEYKFIONOJ-LXGUWJNJSA-N | MLYTXEYKFIONOJ-LXGUWJNJSA-N | C[C@H]1[C@H]2C[C@H]2[C@]1(C)CO | top100 | true | top100 | -5.572415 | 0.393855 | 0.999005 | 1.437847 | 2.63699 | 0.491355 | 1 | 0.927359 | 1 | 1 | 1.874068 | 0 | 0 | 3.941735 | 0.264269 | 0 | 0.319967 | 0 | 0 | 8 | 21 | 1 | 1 | 0 | 0.129321 | -5.572415 |
MRKZZXDCOQKXGF-UHFFFAOYSA-O | MRKZZXDCOQKXGF-UHFFFAOYSA-O | Clc1ccccc1CSC1=NCC[NH2+]1 | top100 | true | top100 | -5.938526 | 0.428588 | 1.278319 | 2.580543 | 2.806508 | 0.699097 | 1 | 0.907076 | 0.857143 | 0 | 2.294363 | 0 | 0.039554 | 4.597782 | 0.297242 | 0.128928 | 0.641425 | 0 | 0 | 3 | 15 | 1 | 0 | 0 | 0.13297 | -5.938526 |
MWSHMMNSPIRFFL-UHFFFAOYSA-O | MWSHMMNSPIRFFL-UHFFFAOYSA-O | Cc1cccc2c1[NH2+]C1(CCCC1)CC2C | top100 | true | top100 | -6.005881 | 0.322173 | 2.233859 | 1.828918 | 2.63575 | 0.814165 | 1 | 1 | 0.8125 | 0 | 2.176913 | 0 | 0 | 3.638312 | 0 | 0 | 0.262628 | 0 | 0 | 13 | 25 | 1 | 1 | 0 | 0.151596 | -6.005881 |
NHWLZSZKXFAFJC-UHFFFAOYSA-N | NHWLZSZKXFAFJC-UHFFFAOYSA-N | Cc1ccccc1CN1CCCNC1=O | top100 | true | top100 | -7.334279 | 0.39496 | 0.28261 | 1.519305 | 3.322136 | 0.715957 | 1 | 1 | 1 | 1 | 1.894326 | 0 | 0.014708 | 1.108419 | 0.824993 | 0.043907 | 1 | 1 | 0.263621 | 8 | 27 | 3 | 2 | 0 | 0.167854 | -7.334279 |
NLHNFSKWHCVQFT-MAUMQABQSA-N | NLHNFSKWHCVQFT-MAUMQABQSA-N | C[C@@H]1[C@H]2C=C[C@@H]1C[C@@H]2C | top100 | true | top100 | -6.524565 | 0.399435 | 0.43608 | 1.629896 | 3.272193 | 0.485477 | 1 | 1 | 1 | 0 | 2.450274 | 0 | 0 | 3.920046 | 0.23692 | 0 | 0.631266 | 0 | 0 | 5 | 23 | 0 | 0 | 0 | 0.118344 | -6.524565 |
OCEBOBGSOQRMQZ-UHFFFAOYSA-N | OCEBOBGSOQRMQZ-UHFFFAOYSA-N | FC(F)(F)C1CCCC1 | top100 | true | top100 | -6.383623 | 0.305659 | 0.281445 | 1.522889 | 3.310611 | 0.420616 | 0.828074 | 0.828074 | 1 | 0 | 2.608878 | 0 | 0.0018 | 2.301664 | 0 | 0.004405 | 0.760997 | 0 | 0 | 2 | 18 | 0 | 0 | 0 | 0.126205 | -6.383623 |
OIKHYHCSLBSHJW-UHFFFAOYSA-O | OIKHYHCSLBSHJW-UHFFFAOYSA-O | C1CSC2([NH2+]1)C1CC3CC(C1)CC2C3 | top100 | true | top100 | -8.278758 | 0.390639 | 0.784802 | 2.40314 | 2.962281 | 0.725878 | 1 | 1 | 1 | 0 | 2.122761 | 0 | 0 | 2.290313 | 0.787104 | 0 | 1 | 0 | 0 | 11 | 30 | 1 | 1 | 0 | 0.138401 | -8.278758 |
ONTYSFNKCXBWAQ-ZKCHVHJHSA-N | ONTYSFNKCXBWAQ-ZKCHVHJHSA-N | CC(C)(C)[C@H]1C[C@H](C)C1 | top100 | true | top100 | -5.720035 | 0.438739 | 0.806502 | 2.280735 | 2.991915 | 0.548932 | 1 | 1 | 1 | 0 | 2.416512 | 0 | 0 | 2.57874 | 0.734601 | 0 | 1 | 0 | 0 | 8 | 27 | 0 | 0 | 0 | 0.141358 | -5.720035 |
OSZMNJRKIPAVOS-UHFFFAOYSA-O | OSZMNJRKIPAVOS-UHFFFAOYSA-O | c1ccc(C2C[NH2+]Cc3ccccc32)cc1 | top100 | true | top100 | -6.076836 | 0.377114 | 3.31666 | 3.837163 | 1.72207 | 0.752774 | 1 | 1 | 0.75 | 0 | 2.180349 | 0 | 0.017891 | 5.627445 | 0.292523 | 0.156113 | 0.193228 | 0 | 0 | 5 | 20 | 1 | 1 | 0 | 0.157609 | -6.076836 |
OWPUZNHIPYJWIT-UHFFFAOYSA-N | OWPUZNHIPYJWIT-UHFFFAOYSA-N | O=C(O)CN1CCc2ccccc2C1 | top100 | true | top100 | -4.907058 | 0.406675 | 3.775804 | 4.812695 | 2.265839 | 0.646652 | 0.74967 | 0.550413 | 0.571429 | 0 | 2.453261 | 0 | 0.06378 | 3.633048 | 0 | 0.133683 | 0.634848 | 0 | 0 | 1 | 12 | 3 | 3 | 0 | 0.175056 | -4.907058 |
OYCKYHILVXROPX-UHFFFAOYSA-N | OYCKYHILVXROPX-UHFFFAOYSA-N | CC1(C(F)(F)F)CCC1 | top100 | true | top100 | -6.834055 | 0.311132 | 0.322932 | 1.477467 | 3.33942 | 0.426323 | 0.828074 | 0.828074 | 1 | 0 | 2.667715 | 0 | 0.004008 | 1.220013 | 0.713998 | 0.01068 | 0.98245 | 0 | 0 | 9 | 18 | 0 | 0 | 0 | 0.12567 | -6.834055 |
PDWUPXJEEYOOTR-UHFFFAOYSA-O | PDWUPXJEEYOOTR-UHFFFAOYSA-O | NC([NH3+])=NCc1cccc(I)c1 | top100 | true | top100 | -5.198398 | 0.438406 | 0.838656 | 2.412836 | 2.987015 | 0.642179 | 1 | 0.884796 | 1 | 1 | 2.04319 | 0 | 0.013686 | 4.486715 | 0.255346 | 0.041407 | 0.617269 | 0 | 0 | 2 | 15 | 3 | 0 | 0.100333 | 0.270586 | -5.198398 |
PFOMDBZNKKCBOT-UHFFFAOYSA-N | PFOMDBZNKKCBOT-UHFFFAOYSA-N | CC1CCC(NC(=O)Nc2cccs2)CC1 | top100 | true | top100 | -5.519776 | 0.323809 | 3.391256 | 4.562764 | 2.761367 | 0.802294 | 1 | 0.927359 | 0.625 | 1 | 1.814667 | 0 | 0.007235 | 5.305312 | 0.081081 | 0.043823 | 0.724039 | 0 | 0 | 6 | 21 | 2 | 1 | 0 | 0.120245 | -5.519776 |
PGFDGCFXIZTJNA-ZCFIWIBFSA-N | PGFDGCFXIZTJNA-ZCFIWIBFSA-N | C[C@H]1N2CC1(CCO)C2 | top100 | true | top100 | -4.325259 | 0.474616 | 0.246813 | 1.695735 | 3.390788 | 0.482323 | 0.996945 | 0.827654 | 1 | 1 | 2.004502 | 0 | 0.19635 | 3.112719 | 0.300254 | 0.196724 | 0.305085 | 0 | 0 | 8 | 18 | 2 | 2 | 0 | 0.208506 | -4.325259 |
POOIDLOPQWKSDV-UHFFFAOYSA-N | POOIDLOPQWKSDV-UHFFFAOYSA-N | C#CC1(NC(=O)N(C)C)CCCCC1 | top100 | true | top100 | -5.215815 | 0.413568 | 2.290556 | 1.906396 | 2.412817 | 0.72043 | 1 | 1 | 0.928571 | 0 | 2.345636 | 0 | 0.041492 | 3.55385 | 0.529765 | 0.042812 | 0.530282 | 0 | 0 | 10 | 22 | 3 | 2 | 0 | 0.1259 | -5.215815 |
PQOGTJPIHKQBQX-UHFFFAOYSA-N | PQOGTJPIHKQBQX-UHFFFAOYSA-N | Cc1cccc(CN2CCNC2=O)c1 | top100 | true | top100 | -6.797866 | 0.443638 | 0.151804 | 1.826721 | 3.41876 | 0.660846 | 1 | 1 | 1 | 1 | 2.068667 | 0 | 0.043186 | 3.610656 | 0.324993 | 0.045045 | 1 | 0 | 0 | 4 | 23 | 3 | 1 | 0 | 0.196166 | -6.797866 |
PRTRSEDVLBBFJZ-UHFFFAOYSA-O | PRTRSEDVLBBFJZ-UHFFFAOYSA-O | c1ccc(C2[NH2+]CCc3ccccc32)cc1 | top100 | true | top100 | -5.912647 | 0.360988 | 3.732638 | 3.053837 | 1.751089 | 0.751427 | 0.958843 | 0.84546 | 0.625 | 2 | 1.78567 | 0 | 0.046943 | 4.510515 | 0.244955 | 0.144236 | 0.180469 | 0 | 0 | 7 | 15 | 1 | 1 | 0 | 0.142586 | -5.912647 |
PYDIOBMPJAFWNA-UHFFFAOYSA-O | PYDIOBMPJAFWNA-UHFFFAOYSA-O | Clc1cccc(CSC2=NCCC[NH2+]2)c1 | top100 | true | top100 | -5.335219 | 0.372177 | 1.392103 | 2.826998 | 2.604044 | 0.75719 | 1 | 1 | 0.933333 | 1 | 2.030924 | 0 | 0.037069 | 4.579236 | 0.243737 | 0.119283 | 0.782021 | 0 | 0 | 6 | 18 | 2 | 0 | 0 | 0.147359 | -5.335219 |
QAUDGCBEHSQQEV-UHFFFAOYSA-N | QAUDGCBEHSQQEV-UHFFFAOYSA-N | CNC(=O)NCC12CC3CC(CC(C3)C1)C2 | top100 | true | top100 | -7.295958 | 0.331809 | 1.801779 | 3.080837 | 2.592167 | 0.800774 | 1 | 1 | 0.875 | 1 | 1.873848 | 0 | 0.022558 | 4.816338 | 0.382194 | 0.043347 | 0.396775 | 0 | 0 | 11 | 29 | 2 | 2 | 0 | 0.124522 | -7.295958 |
QGCXDVIAGVEYLT-UHFFFAOYSA-N | QGCXDVIAGVEYLT-UHFFFAOYSA-N | O=C(NCc1ccccc1)N1CCCC1 | top100 | true | top100 | -6.146356 | 0.405769 | 0.612629 | 2.253382 | 3.173589 | 0.718853 | 1 | 1 | 1 | 0 | 2.360208 | 0 | 0.021451 | 3.328892 | 0 | 0.04308 | 0.625893 | 0 | 0 | 7 | 26 | 3 | 1 | 0 | 0.197899 | -6.146356 |
QKXULJCTALLINQ-UYXSQOIJSA-N | QKXULJCTALLINQ-UYXSQOIJSA-N | C1=C[C@@H]2[C@@H]3C[C@H](CC1)[C@H]23 | top100 | true | top100 | -6.685205 | 0.371315 | 0.283691 | 1.794392 | 3.364239 | 0.457692 | 0.975177 | 0.975177 | 1 | 0 | 2.540678 | 0 | 0 | 1.650183 | 0.81206 | 0 | 0.52317 | 0 | 0 | 7 | 21 | 0 | 0 | 0 | 0.115928 | -6.685205 |
RCBJIUDXQOQJEO-UHFFFAOYSA-O | RCBJIUDXQOQJEO-UHFFFAOYSA-O | c1ccc(CSC2=NCCC[NH2+]2)cc1 | top100 | true | top100 | -5.419935 | 0.453609 | 1.426608 | 2.860971 | 2.814421 | 0.70314 | 1 | 0.797642 | 0.785714 | 0 | 2.305605 | 0 | 0.101589 | 3.993434 | 0.407733 | 0.118904 | 0.458236 | 0 | 0 | 2 | 16 | 2 | 0 | 0 | 0.158523 | -5.419935 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.