smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](NCc1ccc(Br)s1)c1ccccc1Cl ZINC000020124110 202033192 /nfs/dbraw/zinc/03/31/92/202033192.db2.gz AOBUOHTWPYYTRH-SECBINFHSA-N 0 1 330.678 5.015 20 0 EKADMN C[C@H](NCc1ccc(Br)s1)c1ccccc1Cl ZINC000020124111 212104602 /nfs/dbraw/zinc/10/46/02/212104602.db2.gz AOBUOHTWPYYTRH-VIFPVBQESA-N 0 1 330.678 5.015 20 0 EKADMN C[C@H](NCc1ccc(Br)s1)c1cc2ccccc2o1 ZINC000026313586 212514174 /nfs/dbraw/zinc/51/41/74/212514174.db2.gz AQGNTHIFYYGLIO-JTQLQIEISA-N 0 1 336.254 5.108 20 0 EKADMN C[C@H](NCc1ccc(Cl)s1)c1ccccc1Br ZINC000035045864 202284631 /nfs/dbraw/zinc/28/46/31/202284631.db2.gz SWWPKFSXSCRUDO-VIFPVBQESA-N 0 1 330.678 5.015 20 0 EKADMN C[C@@H](NCc1ccc(Cl)s1)c1ccccc1Br ZINC000035045866 213005599 /nfs/dbraw/zinc/00/55/99/213005599.db2.gz SWWPKFSXSCRUDO-SECBINFHSA-N 0 1 330.678 5.015 20 0 EKADMN Cc1cc([C@@H](C)NCc2ccc(Br)cc2F)c(C)s1 ZINC000035252907 213015710 /nfs/dbraw/zinc/01/57/10/213015710.db2.gz GKTPOVNFDSGRBK-SNVBAGLBSA-N 0 1 342.277 5.117 20 0 EKADMN CSc1ccc([C@@H](C)NCc2ccccc2Br)cc1 ZINC000035256480 201649734 /nfs/dbraw/zinc/64/97/34/201649734.db2.gz RVQLFTKMPALQKQ-GFCCVEGCSA-N 0 1 336.298 5.022 20 0 EKADMN C[C@H](NCc1ccc(Br)cc1F)c1ccc(Cl)cc1 ZINC000036984894 213128966 /nfs/dbraw/zinc/12/89/66/213128966.db2.gz HVMKFRMHDJFWRC-JTQLQIEISA-N 0 1 342.639 5.092 20 0 EKADMN C[C@@H](NCc1ccc(Br)cc1F)c1ccc(Cl)cc1 ZINC000036984895 213128846 /nfs/dbraw/zinc/12/88/46/213128846.db2.gz HVMKFRMHDJFWRC-SNVBAGLBSA-N 0 1 342.639 5.092 20 0 EKADMN CC(C)(NCc1ccccc1Cl)c1ccc(Br)cc1 ZINC000037128980 213132764 /nfs/dbraw/zinc/13/27/64/213132764.db2.gz QKUFIDWDDZVKAS-UHFFFAOYSA-N 0 1 338.676 5.127 20 0 EKADMN C[C@H](N[C@@H](c1ccccc1)C1CC1)c1sccc1Br ZINC000037303889 213139375 /nfs/dbraw/zinc/13/93/75/213139375.db2.gz MZQVSJWLSSMSQB-NHYWBVRUSA-N 0 1 336.298 5.313 20 0 EKADMN C[C@H](N[C@H](c1ccccc1)C1CC1)c1sccc1Br ZINC000037303893 213139580 /nfs/dbraw/zinc/13/95/80/213139580.db2.gz MZQVSJWLSSMSQB-XHDPSFHLSA-N 0 1 336.298 5.313 20 0 EKADMN C[C@@H](N[C@H](c1ccccc1)C1CC1)c1sccc1Br ZINC000037303895 213139554 /nfs/dbraw/zinc/13/95/54/213139554.db2.gz MZQVSJWLSSMSQB-IAQYHMDHSA-N 0 1 336.298 5.313 20 0 EKADMN C[C@H](NCc1ccccc1Cl)c1ccc(Br)s1 ZINC000038001681 202384388 /nfs/dbraw/zinc/38/43/88/202384388.db2.gz PINXGIVXGTZFFY-VIFPVBQESA-N 0 1 330.678 5.015 20 0 EKADMN C[C@@H](NCc1ccccc1Cl)c1ccc(Br)s1 ZINC000038001682 213186009 /nfs/dbraw/zinc/18/60/09/213186009.db2.gz PINXGIVXGTZFFY-SECBINFHSA-N 0 1 330.678 5.015 20 0 EKADMN C[C@H](N[C@@H](C)c1ccccc1F)c1ccc(Br)s1 ZINC000038003385 202385635 /nfs/dbraw/zinc/38/56/35/202385635.db2.gz ZVLFEDYYMDOZGC-UWVGGRQHSA-N 0 1 328.250 5.062 20 0 EKADMN C[C@@H](N[C@@H](C)c1ccc(Br)s1)c1ccccc1F ZINC000038003386 213186863 /nfs/dbraw/zinc/18/68/63/213186863.db2.gz ZVLFEDYYMDOZGC-ZJUUUORDSA-N 0 1 328.250 5.062 20 0 EKADMN C[C@@H](N[C@@H](C)c1ccccc1F)c1ccc(Br)s1 ZINC000038003387 202385157 /nfs/dbraw/zinc/38/51/57/202385157.db2.gz ZVLFEDYYMDOZGC-VHSXEESVSA-N 0 1 328.250 5.062 20 0 EKADMN C[C@@H](N[C@H](C)c1ccccc1F)c1ccc(Br)s1 ZINC000038003388 213187067 /nfs/dbraw/zinc/18/70/67/213187067.db2.gz ZVLFEDYYMDOZGC-NXEZZACHSA-N 0 1 328.250 5.062 20 0 EKADMN C[C@H](NCc1ccc(Br)s1)c1ccc(F)cc1Cl ZINC000038018251 213189986 /nfs/dbraw/zinc/18/99/86/213189986.db2.gz ABJOAPGSUQBMSU-QMMMGPOBSA-N 0 1 348.668 5.154 20 0 EKADMN C[C@@H](NCc1ccc(Br)s1)c1ccc(F)cc1Cl ZINC000038018252 213190592 /nfs/dbraw/zinc/19/05/92/213190592.db2.gz ABJOAPGSUQBMSU-MRVPVSSYSA-N 0 1 348.668 5.154 20 0 EKADMN C[C@H](NCc1ccc(Br)s1)c1ccc(F)c(Cl)c1 ZINC000038018409 213189975 /nfs/dbraw/zinc/18/99/75/213189975.db2.gz ODIBFQCIJFMAJI-QMMMGPOBSA-N 0 1 348.668 5.154 20 0 EKADMN C[C@@H](NCc1ccc(Br)s1)c1ccc(F)c(Cl)c1 ZINC000038018410 213190127 /nfs/dbraw/zinc/19/01/27/213190127.db2.gz ODIBFQCIJFMAJI-MRVPVSSYSA-N 0 1 348.668 5.154 20 0 EKADMN C[C@H](NCc1coc(-c2ccc(F)cc2)n1)c1cccc2ccccc21 ZINC000072101782 216007943 /nfs/dbraw/zinc/00/79/43/216007943.db2.gz WVVNYNDCQSQTPU-HNNXBMFYSA-N 0 1 346.405 5.485 20 0 EKADMN C[C@@H](NCc1coc(-c2ccc(F)cc2)n1)c1cccc2ccccc21 ZINC000072101783 216008876 /nfs/dbraw/zinc/00/88/76/216008876.db2.gz WVVNYNDCQSQTPU-OAHLLOKOSA-N 0 1 346.405 5.485 20 0 EKADMN c1csc(-c2cnc(CN3CCC[C@@H](c4ccccc4)CC3)o2)c1 ZINC000078583005 217080977 /nfs/dbraw/zinc/08/09/77/217080977.db2.gz BLCVVBAJEKLEAN-QGZVFWFLSA-N 0 1 338.476 5.173 20 0 EKADMN c1csc(-c2cnc(CN3CCC[C@H](c4ccccc4)CC3)o2)c1 ZINC000078583009 217080733 /nfs/dbraw/zinc/08/07/33/217080733.db2.gz BLCVVBAJEKLEAN-KRWDZBQOSA-N 0 1 338.476 5.173 20 0 EKADMN COc1cc(CN2CCCCC[C@H]2c2ccco2)ccc1SC ZINC000078830917 217130683 /nfs/dbraw/zinc/13/06/83/217130683.db2.gz VIEYQVCHDGZONA-INIZCTEOSA-N 0 1 331.481 5.127 20 0 EKADMN CC(C)(C)[C@@H](NCc1coc(-c2cccs2)n1)c1ccccc1 ZINC000097079267 218939053 /nfs/dbraw/zinc/93/90/53/218939053.db2.gz ZHQPDQBNPBTJRN-KRWDZBQOSA-N 0 1 326.465 5.280 20 0 EKADMN C[C@H](N[C@@H](C)c1ccc(F)cc1F)c1ccc(C(F)(F)F)cc1 ZINC000097393553 219020757 /nfs/dbraw/zinc/02/07/57/219020757.db2.gz HGENFKBMNUFUHT-QWRGUYRKSA-N 0 1 329.312 5.395 20 0 EKADMN C[C@@H](N[C@@H](C)c1ccc(F)cc1F)c1ccc(C(F)(F)F)cc1 ZINC000097393554 219020832 /nfs/dbraw/zinc/02/08/32/219020832.db2.gz HGENFKBMNUFUHT-MNOVXSKESA-N 0 1 329.312 5.395 20 0 EKADMN C[C@@H](N[C@@H](C)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1F ZINC000097393555 219020837 /nfs/dbraw/zinc/02/08/37/219020837.db2.gz HGENFKBMNUFUHT-WDEREUQCSA-N 0 1 329.312 5.395 20 0 EKADMN C[C@@H](N[C@H](C)c1ccc(F)cc1F)c1ccc(C(F)(F)F)cc1 ZINC000097393556 219021141 /nfs/dbraw/zinc/02/11/41/219021141.db2.gz HGENFKBMNUFUHT-GHMZBOCLSA-N 0 1 329.312 5.395 20 0 EKADMN CC(=O)Nc1cccc([C@H](C)N[C@H](C)c2oc3ccccc3c2C)c1 ZINC000188688461 519749173 /nfs/dbraw/zinc/74/91/73/519749173.db2.gz NOCWKWYMNVTHPS-LSDHHAIUSA-N 0 1 336.435 5.111 20 0 EKADMN CC(=O)Nc1cccc([C@@H](C)N[C@H](C)c2oc3ccccc3c2C)c1 ZINC000188688483 519747280 /nfs/dbraw/zinc/74/72/80/519747280.db2.gz NOCWKWYMNVTHPS-HUUCEWRRSA-N 0 1 336.435 5.111 20 0 EKADMN CC(C)(c1ccnc(Cl)c1)N1CCC2(C=Cc3ccccc32)CC1 ZINC001164420781 718908837 /nfs/dbraw/zinc/90/88/37/718908837.db2.gz NCCNYDBKPYAWBZ-UHFFFAOYSA-N 0 1 338.882 5.031 20 0 EKADMN