smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOc1ccc(CNCc2ccc(Br)s2)cc1 ZINC000037985138 202078739 /nfs/dbraw/zinc/07/87/39/202078739.db2.gz BJSADXZIYIYDRB-UHFFFAOYSA-N 0 3 340.286 4.589 20 0 EJADHN CCN(CC)Cc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 ZINC000031589461 202207239 /nfs/dbraw/zinc/20/72/39/202207239.db2.gz TZEJIDKTRXTYLB-UHFFFAOYSA-N 0 3 340.511 4.683 20 0 EJADHN COc1cccc([C@@H](C)N[C@H](C)c2ccc(Br)s2)c1 ZINC000038003402 213187290 /nfs/dbraw/zinc/18/72/90/213187290.db2.gz FYWZCVAXOXMXSG-GHMZBOCLSA-N 0 3 340.286 4.931 20 0 EJADHN CCCOc1c(Cl)cc(CNCc2ccccc2)cc1OCC ZINC000020931778 212190167 /nfs/dbraw/zinc/19/01/67/212190167.db2.gz HRCTVVACNORFLR-UHFFFAOYSA-N 0 3 333.859 4.817 20 0 EJADHN FC(F)(F)c1cccc(CNCc2cccc(Br)c2)c1 ZINC000019906681 212081986 /nfs/dbraw/zinc/08/19/86/212081986.db2.gz ZFAMWCKROOBMFE-UHFFFAOYSA-N 0 3 344.174 4.758 20 0 EJADHN CC[C@H](N[C@@H](C)c1cnn(C)c1C)c1ccc(Cl)c(Cl)c1 ZINC000037321755 522701324 /nfs/dbraw/zinc/70/13/24/522701324.db2.gz RUNPNFLOKMXBIZ-QFYYESIMSA-N 0 3 326.271 4.837 20 0 EJADHN OCCCCCNCc1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000013727167 563718773 /nfs/dbraw/zinc/71/87/73/563718773.db2.gz YNMLVIIKGOKHNS-UHFFFAOYSA-N 0 3 328.239 4.506 20 0 EJADHN Fc1ccc(CN2CCC[C@H]2C2CCCC2)cc1Br ZINC000103980878 219335219 /nfs/dbraw/zinc/33/52/19/219335219.db2.gz YEUIGQNMTVXXTL-INIZCTEOSA-N 0 3 326.253 4.743 20 0 EJADHN CC[C@@H](NCc1ccc(OC)cc1)c1ccc(Br)cc1 ZINC000019909196 212082585 /nfs/dbraw/zinc/08/25/85/212082585.db2.gz MJGVNVSDJQVEJJ-QGZVFWFLSA-N 0 3 334.257 4.699 20 0 EJADHN CC(=O)Nc1cccc([C@H](C)N[C@H](C)c2cccc(OC(F)F)c2)c1 ZINC000120694932 519748896 /nfs/dbraw/zinc/74/88/96/519748896.db2.gz QMEHJQUJNCTYGS-QWHCGFSZSA-N 0 3 348.393 4.658 20 0 EJADHN CC(C)c1oc([C@@H]2CCCN2C[C@@H]2CCOC2)nc1-c1ccccc1 ZINC000363363801 519912138 /nfs/dbraw/zinc/91/21/38/519912138.db2.gz FKVCQKPFSCLDLE-WMZOPIPTSA-N 0 3 340.467 4.638 20 0 EJADHN COCc1ccccc1CN[C@H](C)c1ccc(Br)s1 ZINC000038003382 523104813 /nfs/dbraw/zinc/10/48/13/523104813.db2.gz LDAQDLCLROTZCY-LLVKDONJSA-N 0 3 340.286 4.508 20 0 EJADHN Cc1cccc(C)c1NC(=O)CN[C@@H](c1ccc(F)cc1)C(C)(C)C ZINC000053644362 214192894 /nfs/dbraw/zinc/19/28/94/214192894.db2.gz LNTFAVWNBYMVHY-FQEVSTJZSA-N 0 3 342.458 4.758 20 0 EJADHN Cc1nc(C)c(CCN[C@@H](C)c2csc(-c3ccccc3)n2)s1 ZINC000414125440 370697581 /nfs/dbraw/zinc/69/75/81/370697581.db2.gz QFTTVVLFONWMJI-LBPRGKRZSA-N 0 3 343.521 4.777 20 0 EJADHN Cc1ccc(NC(=O)c2cccc(Cl)c2Cl)c(CN(C)C)c1 ZINC000078704170 217106051 /nfs/dbraw/zinc/10/60/51/217106051.db2.gz ZRDZRJDXFZGZKP-UHFFFAOYSA-N 0 3 337.250 4.616 20 0 EJADHN COCc1ccccc1CN[C@@H](C)c1ccc(Br)s1 ZINC000038003381 523104767 /nfs/dbraw/zinc/10/47/67/523104767.db2.gz LDAQDLCLROTZCY-NSHDSACASA-N 0 3 340.286 4.508 20 0 EJADHN Cc1ccc(NC(=O)[C@@H](NC2CCCC2)c2ccccc2)cc1Cl ZINC000003328062 210007886 /nfs/dbraw/zinc/00/78/86/210007886.db2.gz JYBWWPZSBZAWOW-IBGZPJMESA-N 0 3 342.870 4.860 20 0 EJADHN FC(F)(F)[C@@H]1CCC[C@@H](NCc2ccccc2Br)C1 ZINC000035257588 213015414 /nfs/dbraw/zinc/01/54/14/213015414.db2.gz URQTVTBRYDQYLS-VXGBXAGGSA-N 0 3 336.195 4.660 20 0 EJADHN C[C@H](NCc1ccc(Br)cc1)c1ccc(F)c(F)c1 ZINC000034992832 213003881 /nfs/dbraw/zinc/00/38/81/213003881.db2.gz BCNXULWEECDIND-JTQLQIEISA-N 0 3 326.184 4.578 20 0 EJADHN C[C@@H]1CCCC[C@@H]1NCc1coc(-c2ccc(Br)cc2)n1 ZINC000072184632 216067368 /nfs/dbraw/zinc/06/73/68/216067368.db2.gz OYCFFSNGWRIMBX-WBMJQRKESA-N 0 3 349.272 4.772 20 0 EJADHN OC1(c2ccc(Cl)cc2)CCN(Cc2coc3ccccc23)CC1 ZINC000028878481 212642014 /nfs/dbraw/zinc/64/20/14/212642014.db2.gz DECRCHYWYMULIA-UHFFFAOYSA-N 0 3 341.838 4.570 20 0 EJADHN C[C@@H](NCCc1cccc(Cl)c1Cl)c1cn2ccccc2n1 ZINC000556264576 370701902 /nfs/dbraw/zinc/70/19/02/370701902.db2.gz PYPGWECXZJRPMG-GFCCVEGCSA-N 0 3 334.250 4.534 20 0 EJADHN FC(F)(F)c1ccccc1CNCc1ccc(Br)cc1 ZINC000042352236 204090566 /nfs/dbraw/zinc/09/05/66/204090566.db2.gz SCASQYMKINNQKO-UHFFFAOYSA-N 0 3 344.174 4.758 20 0 EJADHN COc1cc(CN[C@@H](C)c2ccc(Cl)cc2)cc(Cl)c1OC ZINC000078940995 217153544 /nfs/dbraw/zinc/15/35/44/217153544.db2.gz JQKNZSBIVGWRSQ-NSHDSACASA-N 0 3 340.250 4.861 20 0 EJADHN CCN(CC)[C@@H](CNC(=O)Nc1ccccc1Cl)c1ccccc1 ZINC000069057731 215357439 /nfs/dbraw/zinc/35/74/39/215357439.db2.gz RMPJPZHMGXQASJ-SFHVURJKSA-N 0 3 345.874 4.545 20 0 EJADHN CCN(CC)[C@H](CNC(=O)Nc1ccccc1Cl)c1ccccc1 ZINC000069057733 215357610 /nfs/dbraw/zinc/35/76/10/215357610.db2.gz RMPJPZHMGXQASJ-GOSISDBHSA-N 0 3 345.874 4.545 20 0 EJADHN CCCOc1c(Cl)cc(CNCc2cccs2)cc1OCC ZINC000020931900 202058455 /nfs/dbraw/zinc/05/84/55/202058455.db2.gz AGGSQATVFAHAHV-UHFFFAOYSA-N 0 3 339.888 4.879 20 0 EJADHN Clc1c2ccccc2sc1CN1CCC[C@@H](N2CCCC2)C1 ZINC000020999416 202061135 /nfs/dbraw/zinc/06/11/35/202061135.db2.gz GYAXXKAXHAOZQQ-CQSZACIVSA-N 0 3 334.916 4.615 20 0 EJADHN CC[C@H](NCc1ccc(Br)s1)c1ccc(F)cc1 ZINC000038018513 213189752 /nfs/dbraw/zinc/18/97/52/213189752.db2.gz ATSZHIIYVBDFBG-ZDUSSCGKSA-N 0 3 328.250 4.891 20 0 EJADHN Brc1ccc(CN[C@@H]2CCSc3ccccc32)s1 ZINC000034996573 213003109 /nfs/dbraw/zinc/00/31/09/213003109.db2.gz CZKHRSPFWNWAJM-GFCCVEGCSA-N 0 3 340.311 4.837 20 0 EJADHN C[C@H]1CCCC[C@H]1NCc1coc(-c2ccc(Br)cc2)n1 ZINC000072184635 216066847 /nfs/dbraw/zinc/06/68/47/216066847.db2.gz OYCFFSNGWRIMBX-BLLLJJGKSA-N 0 3 349.272 4.772 20 0 EJADHN COc1cccc([C@H](C)N[C@@H](C)c2ccc(Br)s2)c1 ZINC000038003399 213187347 /nfs/dbraw/zinc/18/73/47/213187347.db2.gz FYWZCVAXOXMXSG-QWRGUYRKSA-N 0 3 340.286 4.931 20 0 EJADHN CC[C@@H](NCc1ccc(Br)s1)c1ccc(F)cc1 ZINC000038018514 213190261 /nfs/dbraw/zinc/19/02/61/213190261.db2.gz ATSZHIIYVBDFBG-CYBMUJFWSA-N 0 3 328.250 4.891 20 0 EJADHN C[C@H](NCCc1cccc(Cl)c1Cl)c1cn2ccccc2n1 ZINC000556264577 370702709 /nfs/dbraw/zinc/70/27/09/370702709.db2.gz PYPGWECXZJRPMG-LBPRGKRZSA-N 0 3 334.250 4.534 20 0 EJADHN COc1ccc(CNCc2ccc(OCc3ccc(C)cc3)cc2)cc1 ZINC000020873788 212180554 /nfs/dbraw/zinc/18/05/54/212180554.db2.gz PGYQLHCMMCWSDB-UHFFFAOYSA-N 0 3 347.458 4.872 20 0 EJADHN CC(=O)Nc1cccc([C@@H](C)N[C@@H](C)c2cccc(OC(F)F)c2)c1 ZINC000120694828 519747673 /nfs/dbraw/zinc/74/76/73/519747673.db2.gz QMEHJQUJNCTYGS-OLZOCXBDSA-N 0 3 348.393 4.658 20 0 EJADHN CC[C@H](N[C@H](C)c1cnn(C)c1C)c1ccc(Cl)c(Cl)c1 ZINC000037321757 522741392 /nfs/dbraw/zinc/74/13/92/522741392.db2.gz RUNPNFLOKMXBIZ-HWPZZCPQSA-N 0 3 326.271 4.837 20 0 EJADHN CC[C@@H](NCc1cccc(COC)c1)c1ccc(Br)cc1 ZINC000038010480 522881286 /nfs/dbraw/zinc/88/12/86/522881286.db2.gz IVZUCEPNFIIXAK-GOSISDBHSA-N 0 3 348.284 4.836 20 0 EJADHN COc1ccccc1CCNCc1ccc(-c2ccccc2Cl)o1 ZINC000013719299 563716042 /nfs/dbraw/zinc/71/60/42/563716042.db2.gz QQYDWHGSGHGRBU-UHFFFAOYSA-N 0 3 341.838 4.941 20 0 EJADHN FC(F)(F)[C@@H]1CCC[C@H](NCc2ccccc2Br)C1 ZINC000035257589 213016012 /nfs/dbraw/zinc/01/60/12/213016012.db2.gz URQTVTBRYDQYLS-NEPJUHHUSA-N 0 3 336.195 4.660 20 0 EJADHN Brc1ccc(CN[C@@H]2CCSc3ccccc32)cc1 ZINC000034992419 213004227 /nfs/dbraw/zinc/00/42/27/213004227.db2.gz IEUKLGKMDYLVGI-OAHLLOKOSA-N 0 3 334.282 4.776 20 0 EJADHN CC[C@@H](NCc1cc(Br)cs1)c1ccc(OC)cc1 ZINC000035012939 213003555 /nfs/dbraw/zinc/00/35/55/213003555.db2.gz VPMCBVGTUFZWPP-OAHLLOKOSA-N 0 3 340.286 4.760 20 0 EJADHN Brc1ccc(CN[C@H]2CCSc3ccccc32)s1 ZINC000034996574 213003062 /nfs/dbraw/zinc/00/30/62/213003062.db2.gz CZKHRSPFWNWAJM-LBPRGKRZSA-N 0 3 340.311 4.837 20 0 EJADHN Brc1ccc(CN[C@H]2CCCc3sccc32)s1 ZINC000061328551 201146804 /nfs/dbraw/zinc/14/68/04/201146804.db2.gz UWMQKWYFCRVOLP-NSHDSACASA-N 0 3 328.300 4.739 20 0 EJADHN COc1cccc([C@H](C)N[C@H](C)c2ccc(Br)s2)c1 ZINC000038003401 213187154 /nfs/dbraw/zinc/18/71/54/213187154.db2.gz FYWZCVAXOXMXSG-WDEREUQCSA-N 0 3 340.286 4.931 20 0 EJADHN C[C@@H](NCC[C@@H](c1ccccc1)C(F)(F)F)c1cn2ccccc2n1 ZINC000579732256 370705894 /nfs/dbraw/zinc/70/58/94/370705894.db2.gz SSFIYUBTMAEWAU-ZBFHGGJFSA-N 0 3 347.384 4.721 20 0 EJADHN C[C@H](NCCCCc1ccc(Cl)s1)c1cn2ccccc2n1 ZINC000550934193 370699963 /nfs/dbraw/zinc/69/99/63/370699963.db2.gz YCALEGJOXUTDQR-ZDUSSCGKSA-N 0 3 333.888 4.723 20 0 EJADHN Clc1c2ccccc2sc1CN1CCC[C@H](N2CCCC2)C1 ZINC000020999417 212198404 /nfs/dbraw/zinc/19/84/04/212198404.db2.gz GYAXXKAXHAOZQQ-AWEZNQCLSA-N 0 3 334.916 4.615 20 0 EJADHN C[C@@H](NCc1ccc(F)c(Br)c1)c1ccc(F)cc1 ZINC000020095795 212100087 /nfs/dbraw/zinc/10/00/87/212100087.db2.gz OROKHGYUSFTQHP-SNVBAGLBSA-N 0 3 326.184 4.578 20 0 EJADHN CC(C)c1oc([C@@H]2CCCN2C[C@H]2CCOC2)nc1-c1ccccc1 ZINC000363363798 519912125 /nfs/dbraw/zinc/91/21/25/519912125.db2.gz FKVCQKPFSCLDLE-AEFFLSMTSA-N 0 3 340.467 4.638 20 0 EJADHN Cc1cccc(C)c1NC(=O)CN[C@H](c1ccc(F)cc1)C(C)(C)C ZINC000053644363 214192904 /nfs/dbraw/zinc/19/29/04/214192904.db2.gz LNTFAVWNBYMVHY-HXUWFJFHSA-N 0 3 342.458 4.758 20 0 EJADHN Cc1ccc(NC(=O)[C@H](NC2CCCC2)c2ccccc2)cc1Cl ZINC000003328061 210008309 /nfs/dbraw/zinc/00/83/09/210008309.db2.gz JYBWWPZSBZAWOW-LJQANCHMSA-N 0 3 342.870 4.860 20 0 EJADHN C[C@H](NCc1cccc(Br)c1)c1ccc(F)c(F)c1 ZINC000034992838 213003810 /nfs/dbraw/zinc/00/38/10/213003810.db2.gz YXXDKWBBJUOFON-JTQLQIEISA-N 0 3 326.184 4.578 20 0 EJADHN Brc1cccc(CN[C@H]2CCSc3ccccc32)c1 ZINC000034992426 213003203 /nfs/dbraw/zinc/00/32/03/213003203.db2.gz NQKFNXSDSMFEQK-HNNXBMFYSA-N 0 3 334.282 4.776 20 0 EJADHN C[C@H]1CCCC[C@@H]1NCc1coc(-c2ccc(Br)cc2)n1 ZINC000072184633 216067011 /nfs/dbraw/zinc/06/70/11/216067011.db2.gz OYCFFSNGWRIMBX-LRDDRELGSA-N 0 3 349.272 4.772 20 0 EJADHN Cc1nc(C)c(CCN[C@H](C)c2csc(-c3ccccc3)n2)s1 ZINC000414125439 370698413 /nfs/dbraw/zinc/69/84/13/370698413.db2.gz QFTTVVLFONWMJI-GFCCVEGCSA-N 0 3 343.521 4.777 20 0 EJADHN C[C@@H](NCC[C@H](c1ccccc1)C(F)(F)F)c1cn2ccccc2n1 ZINC000579732251 370707559 /nfs/dbraw/zinc/70/75/59/370707559.db2.gz SSFIYUBTMAEWAU-GDBMZVCRSA-N 0 3 347.384 4.721 20 0 EJADHN C[C@@H](NCc1coc(-c2ccc(Br)cc2)n1)C(C)(C)C ZINC000072181267 203182887 /nfs/dbraw/zinc/18/28/87/203182887.db2.gz LBCBRSZRFDNJRW-LLVKDONJSA-N 0 3 337.261 4.628 20 0 EJADHN Cc1cc(CNCc2ccsc2)cc(C)c1OCc1ccccn1 ZINC000067670277 524762161 /nfs/dbraw/zinc/76/21/61/524762161.db2.gz FYVGLEFWNQBGOT-UHFFFAOYSA-N 0 3 338.476 4.629 20 0 EJADHN Clc1cccc(CN2CCC(c3nc4ccccc4[nH]3)CC2)c1 ZINC000004315283 210167111 /nfs/dbraw/zinc/16/71/11/210167111.db2.gz ZIWVJVGRWGIGLR-UHFFFAOYSA-N 0 3 325.843 4.596 20 0 EJADHN COc1ccc(CN[C@@H](C)c2ccc(C)cc2)cc1Br ZINC000037770277 213165512 /nfs/dbraw/zinc/16/55/12/213165512.db2.gz YZLJCVCDMLRZAH-ZDUSSCGKSA-N 0 3 334.257 4.617 20 0 EJADHN FC(F)(F)[C@H]1CCC[C@@H](NCc2ccccc2Br)C1 ZINC000035257586 213015290 /nfs/dbraw/zinc/01/52/90/213015290.db2.gz URQTVTBRYDQYLS-NWDGAFQWSA-N 0 3 336.195 4.660 20 0 EJADHN CC[C@H](NCc1cc(Br)cs1)c1ccc(OC)cc1 ZINC000035012938 213004150 /nfs/dbraw/zinc/00/41/50/213004150.db2.gz VPMCBVGTUFZWPP-HNNXBMFYSA-N 0 3 340.286 4.760 20 0 EJADHN Cc1ccc(CN[C@@H](C)c2ccc(F)c(Br)c2)s1 ZINC000050225329 214051136 /nfs/dbraw/zinc/05/11/36/214051136.db2.gz WXDKYRNJESYRNC-JTQLQIEISA-N 0 3 328.250 4.809 20 0 EJADHN COc1ccccc1CCNCc1ccc(-c2ccc(Cl)cc2)o1 ZINC000013719143 201910610 /nfs/dbraw/zinc/91/06/10/201910610.db2.gz AJKZWVZOHNBXBH-UHFFFAOYSA-N 0 3 341.838 4.941 20 0 EJADHN Brc1ccc(CNCc2ccc3ccccc3c2)s1 ZINC000037985136 213183022 /nfs/dbraw/zinc/18/30/22/213183022.db2.gz HSXBLJZQAGOYIK-UHFFFAOYSA-N 0 3 332.266 4.954 20 0 EJADHN CCCOc1c(Cl)cc(CN[C@@H](C)c2ccccc2)cc1OC ZINC000020931392 212190602 /nfs/dbraw/zinc/19/06/02/212190602.db2.gz JARXFGQDUPIVDC-AWEZNQCLSA-N 0 3 333.859 4.988 20 0 EJADHN C[C@@H]1C[C@@H](C)CN(Cc2coc(-c3ccc(Br)cc3)n2)C1 ZINC000072186136 203183377 /nfs/dbraw/zinc/18/33/77/203183377.db2.gz XRNINQOREKYDPG-CHWSQXEVSA-N 0 3 349.272 4.582 20 0 EJADHN Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)c(CN(C)C)c1 ZINC000078704072 217106232 /nfs/dbraw/zinc/10/62/32/217106232.db2.gz HHKSLPHBAOMFKR-UHFFFAOYSA-N 0 3 337.250 4.616 20 0 EJADHN CC(C)c1oc([C@H]2CCCN2C[C@@H]2CCOC2)nc1-c1ccccc1 ZINC000363363799 519912645 /nfs/dbraw/zinc/91/26/45/519912645.db2.gz FKVCQKPFSCLDLE-FUHWJXTLSA-N 0 3 340.467 4.638 20 0 EJADHN CC[C@@H](N[C@H](C)c1cnn(C)c1C)c1ccc(Cl)c(Cl)c1 ZINC000037321758 522941716 /nfs/dbraw/zinc/94/17/16/522941716.db2.gz RUNPNFLOKMXBIZ-QLJPJBMISA-N 0 3 326.271 4.837 20 0 EJADHN c1ccc(CCC2CCN(c3ncccc3CN3CCCC3)CC2)cc1 ZINC001165043764 721940370 /nfs/dbraw/zinc/94/03/70/721940370.db2.gz FYAMGLLPKGRSAI-UHFFFAOYSA-N 0 3 349.522 4.527 20 0 EJADHN COc1cccc([C@@H](C)N[C@@H](C)c2ccc(Br)s2)c1 ZINC000038003400 213187421 /nfs/dbraw/zinc/18/74/21/213187421.db2.gz FYWZCVAXOXMXSG-MNOVXSKESA-N 0 3 340.286 4.931 20 0 EJADHN FC(F)(F)[C@H]1CCC[C@H](NCc2ccccc2Br)C1 ZINC000035257587 213015339 /nfs/dbraw/zinc/01/53/39/213015339.db2.gz URQTVTBRYDQYLS-RYUDHWBXSA-N 0 3 336.195 4.660 20 0 EJADHN CC(=O)Nc1cccc([C@H](C)N[C@@H](C)c2cccc(OC(F)F)c2)c1 ZINC000120694704 519749086 /nfs/dbraw/zinc/74/90/86/519749086.db2.gz QMEHJQUJNCTYGS-STQMWFEESA-N 0 3 348.393 4.658 20 0 EJADHN COc1ccc(Cl)cc1CNCCc1ccc(Cl)cc1Cl ZINC000013723130 564020621 /nfs/dbraw/zinc/02/06/21/564020621.db2.gz SLMJDXRPXFRXKZ-UHFFFAOYSA-N 0 3 344.669 4.988 20 0 EJADHN Clc1ccc(-c2nnc(CN3CCC[C@H]3C3CCCC3)o2)cc1 ZINC000067978346 215265537 /nfs/dbraw/zinc/26/55/37/215265537.db2.gz QVGLJKPFUPKROX-INIZCTEOSA-N 0 3 331.847 4.545 20 0 EJADHN Cc1cc(NCc2ccc(Br)s2)c2ccccc2n1 ZINC000037984161 213182710 /nfs/dbraw/zinc/18/27/10/213182710.db2.gz LKWIXPYBAWIEFG-UHFFFAOYSA-N 0 3 333.254 4.979 20 0 EJADHN CC[C@H](NCc1ccc(Br)s1)c1ccc(OC)cc1 ZINC000035012953 213004369 /nfs/dbraw/zinc/00/43/69/213004369.db2.gz YARJOEWAURPTNA-AWEZNQCLSA-N 0 3 340.286 4.760 20 0 EJADHN C[C@@H](NCc1ccc(Br)cc1)c1ccc(F)c(F)c1 ZINC000034992833 213004236 /nfs/dbraw/zinc/00/42/36/213004236.db2.gz BCNXULWEECDIND-SNVBAGLBSA-N 0 3 326.184 4.578 20 0 EJADHN Brc1cc(CN[C@H]2CCCc3sccc32)cs1 ZINC000061360034 201146062 /nfs/dbraw/zinc/14/60/62/201146062.db2.gz NDLGPBDRMZUGLF-NSHDSACASA-N 0 3 328.300 4.739 20 0 EJADHN C[C@H](NCC[C@H](c1ccccc1)C(F)(F)F)c1cn2ccccc2n1 ZINC000579732252 370706472 /nfs/dbraw/zinc/70/64/72/370706472.db2.gz SSFIYUBTMAEWAU-GOEBONIOSA-N 0 3 347.384 4.721 20 0 EJADHN CC(=O)Nc1cccc([C@@H](C)N[C@H](C)c2cccc(OC(F)F)c2)c1 ZINC000120695054 519747483 /nfs/dbraw/zinc/74/74/83/519747483.db2.gz QMEHJQUJNCTYGS-CHWSQXEVSA-N 0 3 348.393 4.658 20 0 EJADHN CC[C@@H](NCc1cccc(COC)c1)c1cccc(Br)c1 ZINC000038010730 522879687 /nfs/dbraw/zinc/87/96/87/522879687.db2.gz VXFVEWGPRXXMEM-GOSISDBHSA-N 0 3 348.284 4.836 20 0 EJADHN CC[C@@H](N[C@@H](C)c1cnn(C)c1C)c1ccc(Cl)c(Cl)c1 ZINC000037321756 522915747 /nfs/dbraw/zinc/91/57/47/522915747.db2.gz RUNPNFLOKMXBIZ-MGPLVRAMSA-N 0 3 326.271 4.837 20 0 EJADHN Cc1ccc(CN[C@H](C)c2ccc(F)c(Br)c2)s1 ZINC000050225330 214050989 /nfs/dbraw/zinc/05/09/89/214050989.db2.gz WXDKYRNJESYRNC-SNVBAGLBSA-N 0 3 328.250 4.809 20 0 EJADHN Brc1cccc(CN[C@@H]2CCSc3ccccc32)c1 ZINC000034992425 213004438 /nfs/dbraw/zinc/00/44/38/213004438.db2.gz NQKFNXSDSMFEQK-OAHLLOKOSA-N 0 3 334.282 4.776 20 0 EJADHN Brc1ccc(CN[C@H]2CCSc3ccccc32)cc1 ZINC000034992420 213004063 /nfs/dbraw/zinc/00/40/63/213004063.db2.gz IEUKLGKMDYLVGI-HNNXBMFYSA-N 0 3 334.282 4.776 20 0 EJADHN C[C@@H](NCCCCc1ccc(Cl)s1)c1cn2ccccc2n1 ZINC000550934192 370700991 /nfs/dbraw/zinc/70/09/91/370700991.db2.gz YCALEGJOXUTDQR-CYBMUJFWSA-N 0 3 333.888 4.723 20 0 EJADHN CCOc1ccc([C@@H](C)NCc2ccc(Br)s2)cc1 ZINC000035052943 201516270 /nfs/dbraw/zinc/51/62/70/201516270.db2.gz DJHVMEAFBCVOJN-LLVKDONJSA-N 0 3 340.286 4.760 20 0 EJADHN CN(Cc1ccc(N2CCC(CCc3ccccc3)CC2)nc1)C1CC1 ZINC001165045130 721940431 /nfs/dbraw/zinc/94/04/31/721940431.db2.gz URUZMQPMLORXKG-UHFFFAOYSA-N 0 3 349.522 4.525 20 0 EJADHN Fc1ccc(CN2CCC[C@@H]2C2CCCC2)cc1Br ZINC000103980872 219335448 /nfs/dbraw/zinc/33/54/48/219335448.db2.gz YEUIGQNMTVXXTL-MRXNPFEDSA-N 0 3 326.253 4.743 20 0 EJADHN CSc1ccc(CNCc2ccc(Br)s2)cc1 ZINC000037985094 213183250 /nfs/dbraw/zinc/18/32/50/213183250.db2.gz XUJXLJXOYHIPTA-UHFFFAOYSA-N 0 3 328.300 4.522 20 0 EJADHN O[C@@H](CN(Cc1ccccc1)Cc1ccc(F)cc1)c1ccccc1 ZINC000036031423 213056439 /nfs/dbraw/zinc/05/64/39/213056439.db2.gz NEHIDZQEWZMFJX-QFIPXVFZSA-N 0 3 335.422 4.562 20 0 EJADHN O[C@H](CN(Cc1ccccc1)Cc1ccc(F)cc1)c1ccccc1 ZINC000036031425 213056320 /nfs/dbraw/zinc/05/63/20/213056320.db2.gz NEHIDZQEWZMFJX-JOCHJYFZSA-N 0 3 335.422 4.562 20 0 EJADHN Brc1ccc(CN[C@H](c2cccs2)C2CC2)s1 ZINC000049956833 214037413 /nfs/dbraw/zinc/03/74/13/214037413.db2.gz MHUIFZIRYYYXRA-ZDUSSCGKSA-N 0 3 328.300 4.813 20 0 EJADHN CC[C@H](NCc1cccc(COC)c1)c1cccc(Br)c1 ZINC000038010729 522652130 /nfs/dbraw/zinc/65/21/30/522652130.db2.gz VXFVEWGPRXXMEM-SFHVURJKSA-N 0 3 348.284 4.836 20 0 EJADHN Fc1ccc(CNCc2cccc(Br)c2)cc1Cl ZINC000053155645 214166411 /nfs/dbraw/zinc/16/64/11/214166411.db2.gz VHAIJESUQIHXQK-UHFFFAOYSA-N 0 3 328.612 4.531 20 0 EJADHN COc1ccc(CN2CCC(c3ccc(Cl)cc3)CC2)cc1OC ZINC000003641600 210070832 /nfs/dbraw/zinc/07/08/32/210070832.db2.gz XUACCYXKVMQKOW-UHFFFAOYSA-N 0 3 345.870 4.737 20 0 EJADHN C[C@@H](CCN1CCN(C/C=C\c2ccccc2)CC1)c1ccccc1 ZINC000022588727 202087680 /nfs/dbraw/zinc/08/76/80/202087680.db2.gz HTIRYUDGMBVNBZ-OMCJBDSBSA-N 0 3 334.507 4.511 20 0 EJADHN C[C@@H]1C[C@H](C)CN(Cc2coc(-c3ccc(Br)cc3)n2)C1 ZINC000072186135 216067536 /nfs/dbraw/zinc/06/75/36/216067536.db2.gz XRNINQOREKYDPG-BETUJISGSA-N 0 3 349.272 4.582 20 0 EJADHN COc1ccc(CN[C@H](C)c2ccc(C)cc2)cc1Br ZINC000037770276 213166185 /nfs/dbraw/zinc/16/61/85/213166185.db2.gz YZLJCVCDMLRZAH-CYBMUJFWSA-N 0 3 334.257 4.617 20 0 EJADHN CC[C@H](NCc1ccc(OC)cc1)c1ccc(Br)cc1 ZINC000019909199 212082643 /nfs/dbraw/zinc/08/26/43/212082643.db2.gz MJGVNVSDJQVEJJ-KRWDZBQOSA-N 0 3 334.257 4.699 20 0 EJADHN CC(C)c1oc([C@H]2CCCN2C[C@H]2CCOC2)nc1-c1ccccc1 ZINC000363363800 519912936 /nfs/dbraw/zinc/91/29/36/519912936.db2.gz FKVCQKPFSCLDLE-SJLPKXTDSA-N 0 3 340.467 4.638 20 0 EJADHN CC[C@H](NCc1cccc(COC)c1)c1ccc(Br)cc1 ZINC000038010479 522652962 /nfs/dbraw/zinc/65/29/62/522652962.db2.gz IVZUCEPNFIIXAK-SFHVURJKSA-N 0 3 348.284 4.836 20 0 EJADHN COCc1cccc(CN[C@H](C)c2ccc(Br)s2)c1 ZINC000038010763 523055117 /nfs/dbraw/zinc/05/51/17/523055117.db2.gz DMWOGSIUUDHUBQ-LLVKDONJSA-N 0 3 340.286 4.508 20 0 EJADHN CC(C)COC1CCN(Cc2c(Cl)ccc3cccnc32)CC1 ZINC000054328510 214231401 /nfs/dbraw/zinc/23/14/01/214231401.db2.gz ZSRFPOUAWCRSMH-UHFFFAOYSA-N 0 3 332.875 4.525 20 0 EJADHN CCOc1cc(CNC2CC2)ccc1OCc1c(F)cccc1Cl ZINC000040737414 213379419 /nfs/dbraw/zinc/37/94/19/213379419.db2.gz UAQXJHRCLQXYTF-UHFFFAOYSA-N 0 3 349.833 4.709 20 0 EJADHN C[C@H](c1ccccc1)N1CCN(Cc2ccc3ccccc3c2)CC1 ZINC000039199142 213231315 /nfs/dbraw/zinc/23/13/15/213231315.db2.gz IUYXZBIKBMPWJY-LJQANCHMSA-N 0 3 330.475 4.719 20 0 EJADHN Brc1ccc(CNCc2cccc3ccccc32)s1 ZINC000037985116 213183344 /nfs/dbraw/zinc/18/33/44/213183344.db2.gz CCBNQIRPKSDAMW-UHFFFAOYSA-N 0 3 332.266 4.954 20 0 EJADHN C[C@H](NCC[C@@H](c1ccccc1)C(F)(F)F)c1cn2ccccc2n1 ZINC000579732254 370706023 /nfs/dbraw/zinc/70/60/23/370706023.db2.gz SSFIYUBTMAEWAU-HOCLYGCPSA-N 0 3 347.384 4.721 20 0 EJADHN FC(F)(F)c1cccc(CNCc2ccc(Br)cc2)c1 ZINC000019906678 212082074 /nfs/dbraw/zinc/08/20/74/212082074.db2.gz OOBHHRKFRMVBPB-UHFFFAOYSA-N 0 3 344.174 4.758 20 0 EJADHN COCc1cccc(CN[C@@H](C)c2ccc(Br)s2)c1 ZINC000038010762 523056275 /nfs/dbraw/zinc/05/62/75/523056275.db2.gz DMWOGSIUUDHUBQ-NSHDSACASA-N 0 3 340.286 4.508 20 0 EJADHN CC(C)OCCCNCc1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000013722080 563716836 /nfs/dbraw/zinc/71/68/36/563716836.db2.gz UOMLVMSWCZLKGN-UHFFFAOYSA-N 0 3 341.373 4.870 20 0 EJADHN CN(C)CC[C@H](Oc1ccc(O)c2ccccc12)c1cccs1 ZINC000077302950 563935228 /nfs/dbraw/zinc/93/52/28/563935228.db2.gz SBXNRQCJTFEZJD-SFHVURJKSA-N 0 3 327.449 4.679 20 0 in-vitro EJADHN COc1ccc(C)cc1CN1CCC(c2cc3ccccc3[nH]2)CC1 ZINC000065966755 215001837 /nfs/dbraw/zinc/00/18/37/215001837.db2.gz QPURLPPQVOILLM-UHFFFAOYSA-N 0 3 334.463 4.865 20 0 EJADHN CC[C@@H](NCc1ccc(Br)s1)c1ccc(OC)cc1 ZINC000035012954 213004220 /nfs/dbraw/zinc/00/42/20/213004220.db2.gz YARJOEWAURPTNA-CQSZACIVSA-N 0 3 340.286 4.760 20 0 EJADHN C[C@@H]1CCCC[C@H]1NCc1coc(-c2ccc(Br)cc2)n1 ZINC000072184634 216067576 /nfs/dbraw/zinc/06/75/76/216067576.db2.gz OYCFFSNGWRIMBX-MLGOLLRUSA-N 0 3 349.272 4.772 20 0 EJADHN c1ccc(CCC2CCN(c3ccc(CN4CCCC4)cn3)CC2)cc1 ZINC001165043719 721940389 /nfs/dbraw/zinc/94/03/89/721940389.db2.gz CVFHWPWEJJGHEI-UHFFFAOYSA-N 0 3 349.522 4.527 20 0 EJADHN