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](NCc1ccccc1)c1cc2cc(Br)ccc2o1 ZINC000019899604 212080709 /nfs/dbraw/zinc/08/07/09/212080709.db2.gz CEJLSXCOPCRUEU-GFCCVEGCSA-N 0 3 330.225 5.046 20 0 EKADHN C[C@H](NCc1ccccc1)c1cc2cc(Br)ccc2o1 ZINC000019899605 212081231 /nfs/dbraw/zinc/08/12/31/212081231.db2.gz CEJLSXCOPCRUEU-LBPRGKRZSA-N 0 3 330.225 5.046 20 0 EKADHN C[C@@H](NCc1ccc(Br)s1)c1cccc(Cl)c1 ZINC000020124300 212104606 /nfs/dbraw/zinc/10/46/06/212104606.db2.gz YUVNLQVDMVWFSW-SECBINFHSA-N 0 3 330.678 5.015 20 0 EKADHN C[C@H](NCc1ccc(Br)s1)c1cccc(Cl)c1 ZINC000020124301 212104154 /nfs/dbraw/zinc/10/41/54/212104154.db2.gz YUVNLQVDMVWFSW-VIFPVBQESA-N 0 3 330.678 5.015 20 0 EKADHN C[C@@H](NCc1cc(Br)cs1)c1cccc2ccccc21 ZINC000020306398 212117985 /nfs/dbraw/zinc/11/79/85/212117985.db2.gz BJHKQPOECSMNTH-GFCCVEGCSA-N 0 3 346.293 5.515 20 0 EKADHN C[C@H](NCc1cc(Br)cs1)c1cccc2ccccc21 ZINC000020306399 212118061 /nfs/dbraw/zinc/11/80/61/212118061.db2.gz BJHKQPOECSMNTH-LBPRGKRZSA-N 0 3 346.293 5.515 20 0 EKADHN CC(C)C[C@H](NCc1ccc(Br)s1)c1ccccc1 ZINC000035012753 213003465 /nfs/dbraw/zinc/00/34/65/213003465.db2.gz DBFOMFHOZSGQIZ-HNNXBMFYSA-N 0 3 338.314 5.388 20 0 EKADHN Cc1cc([C@@H](C)NCc2ccc(F)c(Br)c2)c(C)s1 ZINC000035252948 213015427 /nfs/dbraw/zinc/01/54/27/213015427.db2.gz MISTWLCEKPZZKJ-SNVBAGLBSA-N 0 3 342.277 5.117 20 0 EKADHN Cc1cc([C@H](C)NCc2ccc(F)c(Br)c2)c(C)s1 ZINC000035252950 213015696 /nfs/dbraw/zinc/01/56/96/213015696.db2.gz MISTWLCEKPZZKJ-JTQLQIEISA-N 0 3 342.277 5.117 20 0 EKADHN CC(C)(C)[C@H](NCc1ccc(Br)s1)c1ccccc1 ZINC000035255435 213015357 /nfs/dbraw/zinc/01/53/57/213015357.db2.gz IWRHNGAQQPSYRK-OAHLLOKOSA-N 0 3 338.314 5.388 20 0 EKADHN CC(C)(C)[C@@H](NCc1ccc(Br)s1)c1ccccc1 ZINC000035255436 213015503 /nfs/dbraw/zinc/01/55/03/213015503.db2.gz IWRHNGAQQPSYRK-HNNXBMFYSA-N 0 3 338.314 5.388 20 0 EKADHN CC(C)C[C@H](NCc1csc(Br)c1)c1ccccc1 ZINC000035256030 213015533 /nfs/dbraw/zinc/01/55/33/213015533.db2.gz MTNPFKPGZQJMEM-HNNXBMFYSA-N 0 3 338.314 5.388 20 0 EKADHN CC(C)C[C@@H](NCc1csc(Br)c1)c1ccccc1 ZINC000035256031 213015879 /nfs/dbraw/zinc/01/58/79/213015879.db2.gz MTNPFKPGZQJMEM-OAHLLOKOSA-N 0 3 338.314 5.388 20 0 EKADHN CC(C)(NCc1cccc(Cl)c1)c1ccc(Br)cc1 ZINC000037129040 213132932 /nfs/dbraw/zinc/13/29/32/213132932.db2.gz RBWFOCSONWMQOE-UHFFFAOYSA-N 0 3 338.676 5.127 20 0 EKADHN C[C@@H](NCc1ccc(Cl)cc1)c1ccc(F)c(Br)c1 ZINC000037243278 213136728 /nfs/dbraw/zinc/13/67/28/213136728.db2.gz SWXJTYZJFBSDTF-SNVBAGLBSA-N 0 3 342.639 5.092 20 0 EKADHN COc1ccc([C@H](C)N[C@@H](C)c2cccc(C)c2)cc1Br ZINC000037313909 213139521 /nfs/dbraw/zinc/13/95/21/213139521.db2.gz OFOHYQGVKFJRBM-KBPBESRZSA-N 0 3 348.284 5.178 20 0 EKADHN C[C@H](N[C@@H](C)c1ccc(F)cc1)c1ccc(Br)s1 ZINC000038001846 213185769 /nfs/dbraw/zinc/18/57/69/213185769.db2.gz KKYZTYSGQBCWAG-UWVGGRQHSA-N 0 3 328.250 5.062 20 0 EKADHN C[C@@H](N[C@@H](C)c1ccc(Br)s1)c1ccc(F)cc1 ZINC000038001847 202384437 /nfs/dbraw/zinc/38/44/37/202384437.db2.gz KKYZTYSGQBCWAG-ZJUUUORDSA-N 0 3 328.250 5.062 20 0 EKADHN C[C@@H](N[C@@H](C)c1ccc(F)cc1)c1ccc(Br)s1 ZINC000038001848 213186465 /nfs/dbraw/zinc/18/64/65/213186465.db2.gz KKYZTYSGQBCWAG-VHSXEESVSA-N 0 3 328.250 5.062 20 0 EKADHN C[C@@H](N[C@H](C)c1ccc(F)cc1)c1ccc(Br)s1 ZINC000038001849 213186539 /nfs/dbraw/zinc/18/65/39/213186539.db2.gz KKYZTYSGQBCWAG-NXEZZACHSA-N 0 3 328.250 5.062 20 0 EKADHN C[C@H](N[C@@H](C)c1cccc(F)c1)c1ccc(Br)s1 ZINC000038002059 213186347 /nfs/dbraw/zinc/18/63/47/213186347.db2.gz UZPUCWFHWSWTIR-UWVGGRQHSA-N 0 3 328.250 5.062 20 0 EKADHN C[C@@H](N[C@@H](C)c1ccc(Br)s1)c1cccc(F)c1 ZINC000038002060 202384613 /nfs/dbraw/zinc/38/46/13/202384613.db2.gz UZPUCWFHWSWTIR-ZJUUUORDSA-N 0 3 328.250 5.062 20 0 EKADHN C[C@@H](N[C@@H](C)c1cccc(F)c1)c1ccc(Br)s1 ZINC000038002061 213185648 /nfs/dbraw/zinc/18/56/48/213185648.db2.gz UZPUCWFHWSWTIR-VHSXEESVSA-N 0 3 328.250 5.062 20 0 EKADHN C[C@@H](N[C@H](C)c1cccc(F)c1)c1ccc(Br)s1 ZINC000038002062 213186004 /nfs/dbraw/zinc/18/60/04/213186004.db2.gz UZPUCWFHWSWTIR-NXEZZACHSA-N 0 3 328.250 5.062 20 0 EKADHN C[C@H](NCc1ccc(Cl)cc1)c1ccc(Br)s1 ZINC000038002160 213187592 /nfs/dbraw/zinc/18/75/92/213187592.db2.gz ACTWROQCVOKCEQ-VIFPVBQESA-N 0 3 330.678 5.015 20 0 EKADHN C[C@@H](NCc1ccc(Cl)cc1)c1ccc(Br)s1 ZINC000038002161 213186795 /nfs/dbraw/zinc/18/67/95/213186795.db2.gz ACTWROQCVOKCEQ-SECBINFHSA-N 0 3 330.678 5.015 20 0 EKADHN Cc1cc([C@@H](C)N[C@@H](C)c2ccc(Br)s2)c(C)s1 ZINC000038003101 213186895 /nfs/dbraw/zinc/18/68/95/213186895.db2.gz DCECZYQWJWELGV-ZJUUUORDSA-N 0 3 344.343 5.601 20 0 EKADHN Cc1cc([C@H](C)N[C@@H](C)c2ccc(Br)s2)c(C)s1 ZINC000038003102 213187727 /nfs/dbraw/zinc/18/77/27/213187727.db2.gz DCECZYQWJWELGV-UWVGGRQHSA-N 0 3 344.343 5.601 20 0 EKADHN Cc1cc([C@@H](C)N[C@H](C)c2ccc(Br)s2)c(C)s1 ZINC000038003103 202385147 /nfs/dbraw/zinc/38/51/47/202385147.db2.gz DCECZYQWJWELGV-NXEZZACHSA-N 0 3 344.343 5.601 20 0 EKADHN Cc1cc([C@H](C)N[C@H](C)c2ccc(Br)s2)c(C)s1 ZINC000038003104 213186878 /nfs/dbraw/zinc/18/68/78/213186878.db2.gz DCECZYQWJWELGV-VHSXEESVSA-N 0 3 344.343 5.601 20 0 EKADHN C[C@@H](N[C@@H](c1cccs1)C1CC1)c1cccc(Br)c1 ZINC000042329620 213495035 /nfs/dbraw/zinc/49/50/35/213495035.db2.gz CJRQIWZHIYCFNE-BDJLRTHQSA-N 0 3 336.298 5.313 20 0 EKADHN C[C@H](N[C@H](c1cccs1)C1CC1)c1ccc(Br)cc1 ZINC000042331738 204087160 /nfs/dbraw/zinc/08/71/60/204087160.db2.gz VZHQVDCNRZFTJS-ZBEGNZNMSA-N 0 3 336.298 5.313 20 0 EKADHN CC[C@H](N[C@@H](C)c1ccc(Br)s1)c1cccs1 ZINC000049529630 214015622 /nfs/dbraw/zinc/01/56/22/214015622.db2.gz VENPMHNXNKGMIK-UWVGGRQHSA-N 0 3 330.316 5.374 20 0 EKADHN CC[C@H](N[C@H](C)c1ccc(Br)s1)c1cccs1 ZINC000049529632 214015028 /nfs/dbraw/zinc/01/50/28/214015028.db2.gz VENPMHNXNKGMIK-ZJUUUORDSA-N 0 3 330.316 5.374 20 0 EKADHN Brc1ccc(CNCc2csc3ccccc23)s1 ZINC000055483250 214326526 /nfs/dbraw/zinc/32/65/26/214326526.db2.gz BUWIWSOXMXNCKT-UHFFFAOYSA-N 0 3 338.295 5.015 20 0 EKADHN CCOc1cccc([C@H](C)N[C@@H](C)c2ccc(C(F)(F)F)cc2)c1 ZINC000078671865 217099107 /nfs/dbraw/zinc/09/91/07/217099107.db2.gz DPDCQNQFCXOYAF-KBPBESRZSA-N 0 3 337.385 5.516 20 0 EKADHN CCOc1cccc([C@@H](C)N[C@H](C)c2ccc(C(F)(F)F)cc2)c1 ZINC000078671870 217099064 /nfs/dbraw/zinc/09/90/64/217099064.db2.gz DPDCQNQFCXOYAF-ZIAGYGMSSA-N 0 3 337.385 5.516 20 0 EKADHN CC(C)(C)[C@@H]1CCCN(Cc2nnc(-c3cccc(Cl)c3)o2)CC1 ZINC000078759540 217114920 /nfs/dbraw/zinc/11/49/20/217114920.db2.gz RQGFBZWPHKBKRT-OAHLLOKOSA-N 0 3 347.890 5.038 20 0 EKADHN C[C@H](N[C@@H](C)c1ccc(F)c(F)c1)c1ccc(C(F)(F)F)cc1 ZINC000097393557 219020918 /nfs/dbraw/zinc/02/09/18/219020918.db2.gz DMCYCWLCVKIOFS-QWRGUYRKSA-N 0 3 329.312 5.395 20 0 EKADHN C[C@@H](N[C@@H](C)c1ccc(C(F)(F)F)cc1)c1ccc(F)c(F)c1 ZINC000097393559 219020936 /nfs/dbraw/zinc/02/09/36/219020936.db2.gz DMCYCWLCVKIOFS-WDEREUQCSA-N 0 3 329.312 5.395 20 0 EKADHN