"molecule_id","FCFP4_1024b395","FCFP4_1024b863","FCFP4_1024b324","FCFP4_1024b307","FCFP4_1024b74","FCFP4_1024b940","FCFP4_1024b131","FCFP4_1024b827","FCFP4_1024b841","FCFP4_1024b256","FCFP4_1024b727","FCFP4_1024b986","FCFP4_1024b12","FCFP4_1024b181","FCFP4_1024b65","FCFP4_1024b280","FCFP4_1024b376","FCFP4_1024b644","FCFP4_1024b412","FCFP4_1024b985","FCFP4_1024b18","FCFP4_1024b804","FCFP4_1024b351","FCFP4_1024b25","FCFP4_1024b510","FCFP4_1024b1","FCFP4_1024b10","FCFP4_1024b100","FCFP4_1024b1000","FCFP4_1024b1001","FCFP4_1024b1002","FCFP4_1024b1003","FCFP4_1024b1004","FCFP4_1024b1005","FCFP4_1024b1006","FCFP4_1024b1007","FCFP4_1024b1008","FCFP4_1024b1009","FCFP4_1024b101","FCFP4_1024b1010","FCFP4_1024b1011","FCFP4_1024b1012","FCFP4_1024b1013","FCFP4_1024b1014","FCFP4_1024b1015","FCFP4_1024b1016","FCFP4_1024b1017","FCFP4_1024b1018","FCFP4_1024b1019","FCFP4_1024b102","FCFP4_1024b1020","FCFP4_1024b1021","FCFP4_1024b1022","FCFP4_1024b1023","FCFP4_1024b1024","FCFP4_1024b103","FCFP4_1024b104","FCFP4_1024b105","FCFP4_1024b106","FCFP4_1024b107","FCFP4_1024b108","FCFP4_1024b109","FCFP4_1024b11","FCFP4_1024b110","FCFP4_1024b111","FCFP4_1024b112","FCFP4_1024b113","FCFP4_1024b114","FCFP4_1024b115","FCFP4_1024b116","FCFP4_1024b117","FCFP4_1024b118","FCFP4_1024b119","FCFP4_1024b120","FCFP4_1024b121","FCFP4_1024b122","FCFP4_1024b123","FCFP4_1024b124","FCFP4_1024b125","FCFP4_1024b126","FCFP4_1024b127","FCFP4_1024b128","FCFP4_1024b129","FCFP4_1024b13","FCFP4_1024b130","FCFP4_1024b132","FCFP4_1024b133","FCFP4_1024b134","FCFP4_1024b135","FCFP4_1024b136","FCFP4_1024b137","FCFP4_1024b138","FCFP4_1024b139","FCFP4_1024b14","FCFP4_1024b140","FCFP4_1024b141","FCFP4_1024b142","FCFP4_1024b143","FCFP4_1024b144","FCFP4_1024b145","FCFP4_1024b146","FCFP4_1024b147","pXC50"
{21 1,22 1,24 1,26 1,49 1,53 1,76 1,103 4.524}
{0 CHEMBL1172020,12 1,21 1,22 1,23 1,24 1,26 1,60 1,91 1,103 4.524}
{0 CHEMBL1330576,21 1,23 1,26 1,29 1,45 1,60 1,74 1,103 4.524}
{0 CHEMBL1332119,15 1,17 1,19 1,21 1,22 1,23 1,24 1,26 1,103 4.524}
{0 CHEMBL1335610,13 1,15 1,17 1,21 1,22 1,26 1,60 1,82 1,103 4.524}
{0 CHEMBL1335918,21 1,26 1,61 1,91 1,93 1,99 1,103 4.524}
{0 CHEMBL1342238,1 1,21 1,22 1,23 1,24 1,26 1,32 1,79 1,103 4.524}
{0 CHEMBL1344311,21 1,26 1,60 1,103 4.525}
{0 CHEMBL1344346,12 1,19 1,23 1,26 1,88 1,90 1,103 4.524}
{0 CHEMBL1349075,21 1,22 1,23 1,24 1,26 1,40 1,42 1,103 4.524}
{0 CHEMBL1353992,15 1,17 1,21 1,22 1,23 1,24 1,26 1,63 1,82 1,103 4.524}
{0 CHEMBL1368174,21 1,22 1,23 1,24 1,26 1,27 1,91 1,103 4.524}
{0 CHEMBL1375102,22 1,26 1,103 4.524}
{0 CHEMBL1375338,13 1,21 1,22 1,26 1,93 1,103 4.524}
{0 CHEMBL1379369,12 1,21 1,24 1,26 1,103 4.524}
{0 CHEMBL1383532,15 1,21 1,23 1,24 1,26 1,27 1,46 1,51 1,103 4.524}
{0 CHEMBL1413466,12 1,21 1,24 1,26 1,27 1,49 1,51 1,91 1,103 4.525}
{0 CHEMBL1416660,1 1,6 1,21 1,22 1,24 1,26 1,28 1,93 1,103 4.997}
{0 CHEMBL1421463,5 1,21 1,24 1,26 1,27 1,29 1,58 1,103 4.524}
{0 CHEMBL1422386,21 1,23 1,24 1,26 1,60 1,103 4.524}
{0 CHEMBL1425860,12 1,15 1,17 1,21 1,22 1,24 1,26 1,103 4.887}
{0 CHEMBL1428928,12 1,18 1,21 1,22 1,23 1,24 1,26 1,27 1,32 1,87 1,91 1,99 1,103 4.524}
{0 CHEMBL1429996,12 1,21 1,24 1,26 1,30 1,35 1,93 1,103 4.524}
{0 CHEMBL1445257,19 1,21 1,22 1,24 1,26 1,93 1,103 4.524}
{0 CHEMBL1463000,21 1,103 4.525}
{0 CHEMBL1470764,11 1,16 1,21 1,36 1,103 4.776}
{0 CHEMBL1471092,9 1,12 1,21 1,22 1,24 1,26 1,93 1,103 4.524}
{0 CHEMBL1482038,24 1,26 1,36 1,103 4.524}
{0 CHEMBL1486272,1 1,15 1,16 1,17 1,22 1,24 1,26 1,32 1,79 1,82 1,103 4.524}
{0 CHEMBL1488936,22 1,24 1,26 1,59 1,103 4.524}
{0 CHEMBL1523593,12 1,26 1,32 1,93 1,103 4.524}
{0 CHEMBL1523981,18 1,19 1,21 1,22 1,24 1,26 1,27 1,33 1,93 1,103 4.524}
{0 CHEMBL1538212,21 1,22 1,23 1,24 1,26 1,27 1,29 1,41 1,74 1,91 1,93 1,103 4.524}
{0 CHEMBL1541596,10 1,21 1,24 1,26 1,29 1,31 1,84 1,103 4.893}
{0 CHEMBL1543980,1 1,3 1,14 1,15 1,17 1,21 1,22 1,24 1,26 1,32 1,82 1,103 5}
{0 CHEMBL1556805,15 1,17 1,19 1,21 1,22 1,24 1,26 1,29 1,61 1,103 4.524}
{0 CHEMBL1556915,21 1,22 1,24 1,26 1,27 1,30 1,35 1,51 1,58 1,91 1,103 4.524}
{0 CHEMBL1560229,21 1,22 1,24 1,26 1,27 1,29 1,87 1,103 4.524}
{0 CHEMBL1573635,21 1,23 1,24 1,26 1,60 1,103 4.524}
{0 CHEMBL1591058,12 1,22 1,24 1,26 1,61 1,72 1,103 4.524}
{0 CHEMBL1603519,21 1,26 1,38 1,60 1,103 4.524}
{0 CHEMBL1710219,21 1,23 1,24 1,26 1,103 4.523}
{0 CHEMBL1712594,21 1,23 1,24 1,26 1,103 4.524}
{0 CHEMBL1725454,12 1,19 1,23 1,26 1,44 1,64 1,103 4.524}
{0 CHEMBL1896103,21 1,22 1,23 1,24 1,26 1,93 1,103 4.524}
{0 CHEMBL209476,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,25 1,26 1,27 1,103 7.347}
{0 CHEMBL209480,1 1,2 1,5 1,8 1,12 1,13 1,15 1,16 1,17 1,19 1,22 1,24 1,26 1,60 1,103 6.225}
{0 CHEMBL209481,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,25 1,26 1,27 1,103 7.06}
{0 CHEMBL209497,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,26 1,27 1,103 8.301}
{0 CHEMBL209498,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,15 1,16 1,17 1,18 1,19 1,20 1,21 1,22 1,24 1,26 1,27 1,103 8.097}
{0 CHEMBL209642,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,25 1,26 1,27 1,103 7.569}
{0 CHEMBL209730,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,26 1,27 1,103 7.051}
{0 CHEMBL209737,1 1,2 1,12 1,15 1,17 1,19 1,22 1,24 1,26 1,60 1,93 1,103 6.071}
{0 CHEMBL210288,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,15 1,16 1,17 1,19 1,22 1,24 1,26 1,103 7.77}
{0 CHEMBL211031,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,26 1,27 1,103 7.31}
{0 CHEMBL211169,1 1,2 1,3 1,4 1,5 1,8 1,12 1,13 1,15 1,17 1,19 1,22 1,24 1,26 1,97 1,103 7.284}
{0 CHEMBL211398,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,26 1,27 1,103 7.585}
{0 CHEMBL211467,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,25 1,26 1,27 1,103 7.108}
{0 CHEMBL211522,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,25 1,26 1,27 1,103 6.538}
{0 CHEMBL212224,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,25 1,26 1,27 1,103 6}
{0 CHEMBL212729,1 1,2 1,3 1,4 1,12 1,15 1,17 1,19 1,22 1,24 1,26 1,27 1,93 1,103 6.824}
{0 CHEMBL2135951,12 1,15 1,16 1,17 1,19 1,21 1,22 1,24 1,26 1,58 1,82 1,95 1,103 4.524}
{0 CHEMBL213893,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,25 1,26 1,27 1,103 7.469}
{0 CHEMBL2145430,15 1,17 1,20 1,26 1,58 1,103 4.525}
{0 CHEMBL2359888,8 1,13 1,21 1,22 1,23 1,24 1,26 1,32 1,103 4.839}
{0 CHEMBL2361231,8 1,13 1,21 1,22 1,24 1,26 1,32 1,103 4.885}
{0 CHEMBL368773,12 1,19 1,26 1,90 1,103 4.525}
{0 CHEMBL377328,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,25 1,26 1,27 1,103 7.155}
{0 CHEMBL377468,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,26 1,27 1,103 7.538}
{0 CHEMBL378695,1 1,2 1,12 1,15 1,17 1,19 1,22 1,24 1,26 1,60 1,82 1,103 5}
{0 CHEMBL378825,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,25 1,26 1,27 1,103 7.678}
{0 CHEMBL378877,1 1,12 1,15 1,17 1,19 1,22 1,24 1,26 1,60 1,93 1,103 6.36}
{0 CHEMBL378991,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,25 1,26 1,27 1,103 7.824}
{0 CHEMBL383941,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,14 1,15 1,16 1,17 1,18 1,19 1,22 1,24 1,25 1,26 1,27 1,86 1,103 7.42}
{0 CHEMBL387401,1 1,2 1,3 1,4 1,5 1,8 1,12 1,13 1,15 1,16 1,17 1,19 1,22 1,24 1,26 1,103 7.051}
{0 CHEMBL425250,1 1,2 1,3 1,4 1,5 1,6 1,7 1,8 1,9 1,10 1,11 1,12 1,13 1,15 1,16 1,17 1,18 1,19 1,20 1,22 1,24 1,26 1,27 1,103 6.102}
{0 CHEMBL499179,12 1,21 1,22 1,24 1,26 1,59 1,68 1,77 1,78 1,88 1,103 7.161}
{0 CHEMBL499980,12 1,21 1,22 1,24 1,26 1,59 1,68 1,77 1,78 1,88 1,103 6.502}
{0 CHEMBL503473,12 1,22 1,24 1,26 1,68 1,77 1,78 1,103 7.824}
{0 CHEMBL526003,12 1,22 1,24 1,26 1,68 1,77 1,78 1,103 7.398}
{0 CHEMBL632,17 1,19 1,26 1,64 1,96 1,103 4.524}