smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOc1ccc(Br)cc1C[NH2+]C[C@@H](C)N1CC[NH+](CC)CC1 ZINC000067671515 654942649 /nfs/dbraw/zinc/94/26/49/654942649.db2.gz CETVPPWKUIWBNU-MRXNPFEDSA-N 2 0 394.357 2.577 20 30 GFEDRP C#CCOc1ccc(Br)cc1C[NH2+]C[C@H](C)N1CC[NH+](CC)CC1 ZINC000067671514 654942783 /nfs/dbraw/zinc/94/27/83/654942783.db2.gz CETVPPWKUIWBNU-INIZCTEOSA-N 2 0 394.357 2.577 20 30 GFEDRP C[C@H](CNC(=[NH2+])N[C@@H](C)c1ccc(Cl)cc1Cl)C[NH+]1CCN(C)CC1 ZINC000303886696 655378380 /nfs/dbraw/zinc/37/83/80/655378380.db2.gz NXDLHYNTTLLLOV-KGLIPLIRSA-N 2 0 386.371 2.842 20 30 GFEDRP C[NH+]=C(NC[C@H]1CC[N@H+](C)C1)NCC1(c2ccccc2Br)CC1 ZINC000262421429 655445680 /nfs/dbraw/zinc/44/56/80/655445680.db2.gz ATFDEFPVDQVIOD-CQSZACIVSA-N 2 0 379.346 2.597 20 30 GFEDRP C#CCOc1ccc(Br)cc1C[NH2+]C1CCN(CC[NH+](C)C)CC1 ZINC000237158560 655425804 /nfs/dbraw/zinc/42/58/04/655425804.db2.gz BXPDSYQWRDFOIE-UHFFFAOYSA-N 2 0 394.357 2.577 20 30 GFEDRP CC(C)[N@H+](C)Cc1cnc2n1CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)[C@@H]2C ZINC001164862566 720921295 /nfs/dbraw/zinc/92/12/95/720921295.db2.gz WIJQSEQIFPEUAT-MRXNPFEDSA-N 2 0 393.539 2.607 20 30 GFEDRP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cc2cc(Br)ccc2[nH]1 ZINC000184822212 655359719 /nfs/dbraw/zinc/35/97/19/655359719.db2.gz RLRKLFBBVZVKPS-OAHLLOKOSA-N 2 0 378.318 2.819 20 30 GFEDRP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCCCc1ccc(Br)cc1OC ZINC000305841231 655378721 /nfs/dbraw/zinc/37/87/21/655378721.db2.gz ZGHJVIZXPZGAKM-INIZCTEOSA-N 2 0 397.361 2.779 20 30 GFEDRP CC[NH+]1CCN(CC(C)(C)[NH2+]Cc2ccc(C#N)cc2Br)CC1 ZINC000451984432 564376007 /nfs/dbraw/zinc/37/60/07/564376007.db2.gz LAUMIWVFKUTIBO-UHFFFAOYSA-N 2 0 379.346 2.826 20 30 GFEDRP C[NH+]=C(NCCc1ccc(Br)s1)N[C@@H]1C[N@@H+](C2CC2)C[C@@H]1C ZINC000261957643 655443246 /nfs/dbraw/zinc/44/32/46/655443246.db2.gz JGEMTKFRJGYQCH-SMDDNHRTSA-N 2 0 385.375 2.701 20 30 GFEDRP CC[NH+]1CCN(C[C@@H](C)C[NH2+]Cc2cc(C#N)ccc2Br)CC1 ZINC000921686778 664560745 /nfs/dbraw/zinc/56/07/45/664560745.db2.gz YBHVOWWLCWVNGN-HNNXBMFYSA-N 2 0 379.346 2.684 20 30 GFEDRP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCCCc1ccc(Br)cc1F ZINC000304754897 655378497 /nfs/dbraw/zinc/37/84/97/655378497.db2.gz MHGFFWJZKRMXNA-HNNXBMFYSA-N 2 0 385.325 2.909 20 30 GFEDRP C[NH+]=C(NC[C@H]1CC[N@H+](C)C1)NCC1(c2cccc(Br)c2)CC1 ZINC000262549141 655446064 /nfs/dbraw/zinc/44/60/64/655446064.db2.gz SRPYGFJYJQBTIF-CQSZACIVSA-N 2 0 379.346 2.597 20 30 GFEDRP C=C(C[NH+](C)C)C(=O)N(Cc1ccccc1Br)C1CC[NH+](C)CC1 ZINC000753027156 655849569 /nfs/dbraw/zinc/84/95/69/655849569.db2.gz FCTGWIGXFZAMKF-UHFFFAOYSA-N 2 0 394.357 2.990 20 30 GFEDRP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NC[C@H](C)Oc1ccccc1Br ZINC000304684108 655378521 /nfs/dbraw/zinc/37/85/21/655378521.db2.gz FSXYBEMHFVQTCP-KBPBESRZSA-N 2 0 383.334 2.605 20 30 GFEDRP CN(Cc1ccc(Br)cc1C#N)[C@@H]1CC[N@@H+](C2CCN(C)CC2)C1 ZINC000367850169 563857235 /nfs/dbraw/zinc/85/72/35/563857235.db2.gz SMERHVIBXARAPC-LJQANCHMSA-N 2 0 391.357 2.921 20 30 GFEDRP C=C(C[NH+](C)C)C(=O)Nc1cc(Br)ccc1N(C)CC[NH+](C)C ZINC000819736027 660268116 /nfs/dbraw/zinc/26/81/16/660268116.db2.gz AIWWBCKJPNJPMF-UHFFFAOYSA-N 2 0 383.334 2.503 20 30 GFEDRP C[NH+]=C(NCCc1ccc(Br)cc1)N1CC[C@H]([NH+]2CC=CC2)C1 ZINC000176163897 655237952 /nfs/dbraw/zinc/23/79/52/655237952.db2.gz IGQDPOHBLJUASD-KRWDZBQOSA-N 2 0 377.330 2.513 20 30 GFEDRP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cc2cc(Br)ccc2[nH]1 ZINC000184822237 655359695 /nfs/dbraw/zinc/35/96/95/655359695.db2.gz RLRKLFBBVZVKPS-HNNXBMFYSA-N 2 0 378.318 2.819 20 30 GFEDRP C=CCOc1c(Br)cc(C[NH2+]CC2(O)CC[NH+](C)CC2)cc1OC ZINC000265857626 655492104 /nfs/dbraw/zinc/49/21/04/655492104.db2.gz JKMGEKDTBRIYLD-UHFFFAOYSA-N 2 0 399.329 2.569 20 30 GFEDRP CC[NH+]1CCN(CCCC[NH2+]Cc2cc(C#N)ccc2Br)CC1 ZINC000921527977 664552386 /nfs/dbraw/zinc/55/23/86/664552386.db2.gz QJUYGPLTWVXJMF-UHFFFAOYSA-N 2 0 379.346 2.828 20 30 GFEDRP C#CCOc1ccc(Br)cc1C[NH2+]CCN1CCC([NH+](C)C)CC1 ZINC000749118700 655800810 /nfs/dbraw/zinc/80/08/10/655800810.db2.gz QLWVQWQVPVDBIA-UHFFFAOYSA-N 2 0 394.357 2.577 20 30 GFEDRP CC(C)[C@@H]1[N@H+](C)C[C@@]12C[C@@H](O)[C@H]([NH2+]Cc1cc(C#N)ccc1Br)C2 ZINC000922385624 664597908 /nfs/dbraw/zinc/59/79/08/664597908.db2.gz JXKIBQJCHRPKKT-AKHDSKFASA-N 2 0 392.341 2.890 20 30 GFEDRP C[NH+]=C(NCc1ccc(Br)cc1C)N1CC[C@H]([NH+]2CC=CC2)C1 ZINC000261862864 655442785 /nfs/dbraw/zinc/44/27/85/655442785.db2.gz YQKGQGUZCZFWKR-KRWDZBQOSA-N 2 0 377.330 2.779 20 30 GFEDRP C[NH+]=C(NC[C@H]1CCC[N@@H+](C(C)C)C1)N(C)Cc1cc(Br)cn1C ZINC000261689106 655441910 /nfs/dbraw/zinc/44/19/10/655441910.db2.gz DXLXMUSXGBSFKM-OAHLLOKOSA-N 2 0 398.393 2.915 20 30 GFEDRP C#CCOc1ccc(Br)cc1C[NH2+]CCCC[N@H+]1CCC[C@@H]1CO ZINC000111386887 655172472 /nfs/dbraw/zinc/17/24/72/655172472.db2.gz IFDFZXLGVQGPBJ-GOSISDBHSA-N 2 0 395.341 2.788 20 30 GFEDRP C#CCOc1ccc(Br)cc1C[NH2+]CC1(O)CC[NH+](C(C)C)CC1 ZINC000760701563 655989986 /nfs/dbraw/zinc/98/99/86/655989986.db2.gz CDPLHKNHAGSYRF-UHFFFAOYSA-N 2 0 395.341 2.786 20 30 GFEDRP C[C@@H](CNC(=[NH2+])N[C@@H](C)c1ccc(Cl)cc1Cl)C[NH+]1CCN(C)CC1 ZINC000303886694 655378393 /nfs/dbraw/zinc/37/83/93/655378393.db2.gz NXDLHYNTTLLLOV-KBPBESRZSA-N 2 0 386.371 2.842 20 30 GFEDRP C[NH+]=C(NCc1ccc(Br)cc1C)N1CC[C@@H]([NH+]2CC=CC2)C1 ZINC000261862865 655442851 /nfs/dbraw/zinc/44/28/51/655442851.db2.gz YQKGQGUZCZFWKR-QGZVFWFLSA-N 2 0 377.330 2.779 20 30 GFEDRP C[NH+]=C(NC[C@H]1CC[N@@H+](C2CC2)C1)N(C)Cc1ccc(Br)cc1 ZINC000262579990 655446285 /nfs/dbraw/zinc/44/62/85/655446285.db2.gz QBCFLYNKRGDRJR-OAHLLOKOSA-N 2 0 379.346 2.941 20 30 GFEDRP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cc(C#N)ccc2Br)CC1 ZINC000191785183 552538082 /nfs/dbraw/zinc/53/80/82/552538082.db2.gz OSSNIDAQIYMGEA-CQSZACIVSA-N 2 0 380.330 2.845 20 30 GFEDRP C=CCOc1ccc(C[NH2+]C[C@H](N2CC[NH2+]CC2)C(F)(F)F)cc1Cl ZINC000414966736 563755506 /nfs/dbraw/zinc/75/55/06/563755506.db2.gz DTOLLCYOTRCKQK-INIZCTEOSA-N 2 0 377.838 2.831 20 30 GFEDRP Cc1cc(Br)c(N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)c(C#N)c1 ZINC000894870270 663485881 /nfs/dbraw/zinc/48/58/81/663485881.db2.gz CYJUEKAGCQDIDN-HZPDHXFCSA-N 2 0 379.346 2.805 20 30 GFEDRP C[NH+]1CCN(CCC(C)(C)[NH2+]Cc2cc(C#N)ccc2Br)CC1 ZINC000922013230 664581190 /nfs/dbraw/zinc/58/11/90/664581190.db2.gz ZXQANYXEDRLNBG-UHFFFAOYSA-N 2 0 379.346 2.826 20 30 GFEDRP C=C(Cl)C[C@@H]([NH3+])C(=O)NC1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000876770037 662866120 /nfs/dbraw/zinc/86/61/20/662866120.db2.gz GXXRXZQZDHLOOJ-QGZVFWFLSA-N 2 0 386.323 2.769 20 30 GFEDRP CC(C)[C@H]1[N@H+](C)C[C@@]12C[C@@H](O)[C@H]([NH2+]Cc1cc(C#N)ccc1Br)C2 ZINC000922385626 664597954 /nfs/dbraw/zinc/59/79/54/664597954.db2.gz JXKIBQJCHRPKKT-NCXUSEDFSA-N 2 0 392.341 2.890 20 30 GFEDRP C=CCOc1ccc(C[NH2+]C[C@@H](N2CC[NH2+]CC2)C(F)(F)F)cc1Cl ZINC000414966737 563755182 /nfs/dbraw/zinc/75/51/82/563755182.db2.gz DTOLLCYOTRCKQK-MRXNPFEDSA-N 2 0 377.838 2.831 20 30 GFEDRP CC[NH+]1CCN(CC(C)(C)[NH2+]Cc2cc(C#N)ccc2Br)CC1 ZINC000451995016 564378656 /nfs/dbraw/zinc/37/86/56/564378656.db2.gz WNZGQGCGVNKOMU-UHFFFAOYSA-N 2 0 379.346 2.826 20 30 GFEDRP CC[NH+]=C(NCCc1ccc(Br)cc1)N1CC[C@H]([NH+]2CC=CC2)C1 ZINC000176163766 655237921 /nfs/dbraw/zinc/23/79/21/655237921.db2.gz LFHFJUCUSNYKTG-SFHVURJKSA-N 2 0 391.357 2.903 20 30 GFEDRP C[NH+]=C(NCc1ccc(Br)cc1)N1CC[C@H](C[NH+]2CCCC2)C1 ZINC000152605675 655060144 /nfs/dbraw/zinc/06/01/44/655060144.db2.gz RIKMNHNJIPDMHN-MRXNPFEDSA-N 2 0 379.346 2.942 20 30 GFEDRP C[C@H](CNC(=[NH2+])N[C@H](C)c1ccc(Cl)cc1Cl)C[NH+]1CCN(C)CC1 ZINC000303886700 655378398 /nfs/dbraw/zinc/37/83/98/655378398.db2.gz NXDLHYNTTLLLOV-ZIAGYGMSSA-N 2 0 386.371 2.842 20 30 GFEDRP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCCCc1ccc(Br)cc1OC ZINC000305841232 655378737 /nfs/dbraw/zinc/37/87/37/655378737.db2.gz ZGHJVIZXPZGAKM-MRXNPFEDSA-N 2 0 397.361 2.779 20 30 GFEDRP C[NH+]=C(NCc1sc(C)nc1C)NCC1([NH+]2CCSCC2)CCCC1 ZINC000262359409 655445426 /nfs/dbraw/zinc/44/54/26/655445426.db2.gz GNDOBBKOOSHLNI-UHFFFAOYSA-N 2 0 381.615 2.787 20 30 GFEDRP CC(C)[C@@H](C[NH2+]Cc1cc(C#N)ccc1Br)N1CC[NH+](C)CC1 ZINC000921523453 664552079 /nfs/dbraw/zinc/55/20/79/664552079.db2.gz XNASOPKRYRJWSZ-GOSISDBHSA-N 2 0 379.346 2.682 20 30 GFEDRP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cc(F)c(F)cc1Br ZINC000262633244 655446555 /nfs/dbraw/zinc/44/65/55/655446555.db2.gz GDSIBKMIVJPXGK-LLVKDONJSA-N 2 0 375.261 2.616 20 30 GFEDRP C[NH+]1CCC(N2CC[C@@H]([NH2+]Cc3cc(C#N)ccc3Br)C2)CC1 ZINC000921733925 664565345 /nfs/dbraw/zinc/56/53/45/664565345.db2.gz SURJMKBJUXLUCQ-MRXNPFEDSA-N 2 0 377.330 2.579 20 30 GFEDRP C[NH+]=C(NCc1cc(F)cc(Br)c1)N[C@@H]1C[N@@H+](C2CC2)C[C@@H]1C ZINC000261949336 655443123 /nfs/dbraw/zinc/44/31/23/655443123.db2.gz GUZGEBODUIWRJZ-MEDUHNTESA-N 2 0 383.309 2.736 20 30 GFEDRP C=C(Cl)C[C@H]([NH3+])C(=O)N[C@@H]1CC[N@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000876766255 662866049 /nfs/dbraw/zinc/86/60/49/662866049.db2.gz GFXRPLPTZKLRDN-CABCVRRESA-N 2 0 375.822 2.866 20 30 GFEDRP C[NH+](C)C[C@@H]1CN(c2cc(Br)c(C#N)cc2F)C[C@H]1C[NH+](C)C ZINC000866012315 662456518 /nfs/dbraw/zinc/45/65/18/662456518.db2.gz XVKMRFKGQSSYFQ-ZIAGYGMSSA-N 2 0 383.309 2.635 20 30 GFEDRP C=C(Cl)C[C@H]([NH3+])C(=O)NC1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000876770036 662866175 /nfs/dbraw/zinc/86/61/75/662866175.db2.gz GXXRXZQZDHLOOJ-KRWDZBQOSA-N 2 0 386.323 2.769 20 30 GFEDRP CC[NH+]1CCN(C[C@H](C)C[NH2+]Cc2cc(C#N)ccc2Br)CC1 ZINC000921686779 664560682 /nfs/dbraw/zinc/56/06/82/664560682.db2.gz YBHVOWWLCWVNGN-OAHLLOKOSA-N 2 0 379.346 2.684 20 30 GFEDRP C[NH+]=C(NCCc1ccc(Br)cc1)N1CC[C@@H]([NH+]2CC=CC2)C1 ZINC000176163913 655237912 /nfs/dbraw/zinc/23/79/12/655237912.db2.gz IGQDPOHBLJUASD-QGZVFWFLSA-N 2 0 377.330 2.513 20 30 GFEDRP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@@H](C)Oc1ccccc1Br ZINC000304684117 655378604 /nfs/dbraw/zinc/37/86/04/655378604.db2.gz FSXYBEMHFVQTCP-ZIAGYGMSSA-N 2 0 383.334 2.605 20 30 GFEDRP C[NH+]=C(NC[C@@H]1CC[N@@H+](C2CC2)C1)N(C)Cc1ccc(Br)cc1 ZINC000262579989 655446294 /nfs/dbraw/zinc/44/62/94/655446294.db2.gz QBCFLYNKRGDRJR-HNNXBMFYSA-N 2 0 379.346 2.941 20 30 GFEDRP C=C(Cl)C[C@@H]([NH3+])C(=O)N[C@H]1CC[N@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000876766258 662866035 /nfs/dbraw/zinc/86/60/35/662866035.db2.gz GFXRPLPTZKLRDN-LSDHHAIUSA-N 2 0 375.822 2.866 20 30 GFEDRP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccc(C#N)cc2Br)CC1 ZINC000181097090 552246321 /nfs/dbraw/zinc/24/63/21/552246321.db2.gz CKLYNKYIOJYLAL-CQSZACIVSA-N 2 0 380.330 2.845 20 30 GFEDRP C=C(Cl)C[C@H]([NH3+])C(=O)N[C@H]1CC[N@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000876766256 662866059 /nfs/dbraw/zinc/86/60/59/662866059.db2.gz GFXRPLPTZKLRDN-GJZGRUSLSA-N 2 0 375.822 2.866 20 30 GFEDRP C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cc(C#N)ccc2Br)CC1 ZINC000191785167 552537884 /nfs/dbraw/zinc/53/78/84/552537884.db2.gz OSSNIDAQIYMGEA-AWEZNQCLSA-N 2 0 380.330 2.845 20 30 GFEDRP C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccc(C#N)cc2Br)CC1 ZINC000181097072 552246331 /nfs/dbraw/zinc/24/63/31/552246331.db2.gz CKLYNKYIOJYLAL-AWEZNQCLSA-N 2 0 380.330 2.845 20 30 GFEDRP CC(C)[C@@H]1[N@H+](C)C[C@]12C[C@@H](O)[C@H]([NH2+]Cc1cc(C#N)ccc1Br)C2 ZINC000922385627 664598109 /nfs/dbraw/zinc/59/81/09/664598109.db2.gz JXKIBQJCHRPKKT-YRXWBPOGSA-N 2 0 392.341 2.890 20 30 GFEDRP C[C@@H](NC(=[NH2+])NCCN1CCC([NH+](C)C)CC1)c1ccc(Cl)cc1Cl ZINC000304712693 655378503 /nfs/dbraw/zinc/37/85/03/655378503.db2.gz MJQKJRDCVUILEK-CYBMUJFWSA-N 2 0 386.371 2.985 20 30 GFEDRP CC[N@@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)Nc1nc(Cl)c(C#N)s1 ZINC000888412587 663195696 /nfs/dbraw/zinc/19/56/96/663195696.db2.gz NXDMQSXLIZCMPV-LBPRGKRZSA-N 2 0 384.937 2.548 20 30 GFEDRP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@H](C)Oc1ccccc1Br ZINC000304684113 655378584 /nfs/dbraw/zinc/37/85/84/655378584.db2.gz FSXYBEMHFVQTCP-UONOGXRCSA-N 2 0 383.334 2.605 20 30 GFEDRP C[NH+]=C(NCCc1ccc(Br)s1)N[C@@H]1C[N@@H+](C2CC2)C[C@H]1C ZINC000261957640 655443230 /nfs/dbraw/zinc/44/32/30/655443230.db2.gz JGEMTKFRJGYQCH-BXUZGUMPSA-N 2 0 385.375 2.701 20 30 GFEDRP CC[NH+]=C(NCc1cc(F)ccc1Br)N[C@H]1CCN(C2CC2)C1 ZINC000262758427 655446993 /nfs/dbraw/zinc/44/69/93/655446993.db2.gz IBIINZMFONNOEZ-AWEZNQCLSA-N 2 0 383.309 2.880 20 30 GFEDRP C[NH+]=C(NCc1cc(F)ccc1Br)N[C@@H]1C[N@@H+](C2CC2)C[C@H]1C ZINC000261948097 655443184 /nfs/dbraw/zinc/44/31/84/655443184.db2.gz GMBQTBFNRUHWDW-BDJLRTHQSA-N 2 0 383.309 2.736 20 30 GFEDRP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCC1(c2cccc(Br)c2)CC1 ZINC000304762952 655378701 /nfs/dbraw/zinc/37/87/01/655378701.db2.gz WGKBRDVTJLFABL-MRXNPFEDSA-N 2 0 379.346 2.869 20 30 GFEDRP C#CCOc1ccc(Br)cc1C[NH2+]CCCC[N@H+]1CCC[C@H]1CO ZINC000111386889 655172428 /nfs/dbraw/zinc/17/24/28/655172428.db2.gz IFDFZXLGVQGPBJ-SFHVURJKSA-N 2 0 395.341 2.788 20 30 GFEDRP C=CCOCc1nn(C)c2c1CN(c1cc(OC3CC[NH+](C)CC3)cc[nH+]1)CC2 ZINC001164784007 721447055 /nfs/dbraw/zinc/44/70/55/721447055.db2.gz DEOJMPAVEVKBED-UHFFFAOYSA-N 2 0 397.523 2.553 20 30 GFEDRP CC[NH+]1CCN([C@H]2CCN(Cc3cc(C#N)ccc3Br)C2)CC1 ZINC000191787805 552537836 /nfs/dbraw/zinc/53/78/36/552537836.db2.gz ADPYJTSZNYCLGY-KRWDZBQOSA-N 2 0 377.330 2.533 20 30 GFEDRP CC[NH+]1CCC(NC(=O)C[NH+]2CCC(n3cc(Br)cn3)CC2)CC1 ZINC000329226788 563475852 /nfs/dbraw/zinc/47/58/52/563475852.db2.gz HQBSULRUOBWKFW-UHFFFAOYSA-N 2 0 398.349 2.723 20 30 GFEDRP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCCCc1ccc(Br)cc1F ZINC000304754898 655378608 /nfs/dbraw/zinc/37/86/08/655378608.db2.gz MHGFFWJZKRMXNA-OAHLLOKOSA-N 2 0 385.325 2.909 20 30 GFEDRP C[C@@H](NC(=[NH2+])NC[C@H](C)C[NH+]1CCN(C)CC1)c1ccc(Cl)cc1Cl ZINC000303886698 655378354 /nfs/dbraw/zinc/37/83/54/655378354.db2.gz NXDLHYNTTLLLOV-UONOGXRCSA-N 2 0 386.371 2.842 20 30 GFEDRP C#CCOc1ccc(Br)cc1C[NH2+]CCCN1CC[NH+](CC)CC1 ZINC000236879370 655425106 /nfs/dbraw/zinc/42/51/06/655425106.db2.gz UQHXODAWIUYWBB-UHFFFAOYSA-N 2 0 394.357 2.578 20 30 GFEDRP C#CCOc1ccc(Br)cc1C[NH2+]CCN1CC[N@@H+](C)C(C)(C)C1 ZINC000799345587 659183428 /nfs/dbraw/zinc/18/34/28/659183428.db2.gz IEPNGJLEJVRTDZ-UHFFFAOYSA-N 2 0 394.357 2.577 20 30 GFEDRP CC(C)[C@H]1[N@H+](C)C[C@]12C[C@@H](O)[C@H]([NH2+]Cc1cc(C#N)ccc1Br)C2 ZINC000922385625 664597962 /nfs/dbraw/zinc/59/79/62/664597962.db2.gz JXKIBQJCHRPKKT-MKXGPGLRSA-N 2 0 392.341 2.890 20 30 GFEDRP C[NH+](C)C[C@@H]1CN(C(=O)c2c(Cl)cc(C#N)cc2Cl)C[C@H]1C[NH+](C)C ZINC000870020290 662671440 /nfs/dbraw/zinc/67/14/40/662671440.db2.gz KTBRUODILNMTNP-ZIAGYGMSSA-N 2 0 383.323 2.676 20 30 GFEDRP C=CC[N@H+](Cc1cc(Br)ccc1F)C[C@H]1CCCN(C(=O)C[NH3+])C1 ZINC000414752120 563751763 /nfs/dbraw/zinc/75/17/63/563751763.db2.gz TYUPETAKLFTLCD-CQSZACIVSA-N 2 0 398.320 2.774 20 30 GFEDRP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCC1(c2ccccc2Br)CC1 ZINC000304743894 655378560 /nfs/dbraw/zinc/37/85/60/655378560.db2.gz DLJIFFMXKCCSTH-CQSZACIVSA-N 2 0 379.346 2.869 20 30 GFEDRP C[NH+](C)C[C@@H]1CN(C(=S)Nc2ccc(C#N)c(Cl)c2)C[C@H]1C[NH+](C)C ZINC000865245248 662407578 /nfs/dbraw/zinc/40/75/78/662407578.db2.gz IWUHSRWUVGBIRP-HUUCEWRRSA-N 2 0 379.961 2.580 20 30 GFEDRP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cc(F)c(F)cc1Br ZINC000262633245 655446527 /nfs/dbraw/zinc/44/65/27/655446527.db2.gz GDSIBKMIVJPXGK-NSHDSACASA-N 2 0 375.261 2.616 20 30 GFEDRP C[NH+]1CCC(N2CC[C@H]([NH2+]Cc3cc(C#N)ccc3Br)C2)CC1 ZINC000921733923 664565313 /nfs/dbraw/zinc/56/53/13/664565313.db2.gz SURJMKBJUXLUCQ-INIZCTEOSA-N 2 0 377.330 2.579 20 30 GFEDRP C[C@@H](NC(=[NH2+])NCCCC[NH+]1CCN(C)CC1)c1ccc(Cl)cc1Cl ZINC000303902976 655378384 /nfs/dbraw/zinc/37/83/84/655378384.db2.gz UJANFQSLBNXDAV-CQSZACIVSA-N 2 0 386.371 2.986 20 30 GFEDRP C[NH+]=C(NC[C@@H]1CC[N@H+](C)C1)NCC1(c2cccc(Br)c2)CC1 ZINC000262549140 655446112 /nfs/dbraw/zinc/44/61/12/655446112.db2.gz SRPYGFJYJQBTIF-AWEZNQCLSA-N 2 0 379.346 2.597 20 30 GFEDRP CC[NH+]=C(NCc1ccc(Br)cc1)N1CC[C@H]([NH+]2CC=CC2)C1 ZINC000262750036 655446836 /nfs/dbraw/zinc/44/68/36/655446836.db2.gz GEUCQCZQZYNOEK-KRWDZBQOSA-N 2 0 377.330 2.861 20 30 GFEDRP C=CC[N@@H+](Cc1ccc(OCC[NH+](C)C)cc1)Cc1cccc(-c2nn[nH]n2)c1 ZINC000823909396 608631497 /nfs/dbraw/zinc/63/14/97/608631497.db2.gz BMWYBHDQBBAARC-UHFFFAOYSA-N 2 0 392.507 2.995 20 30 GFEDRP CC[NH+]=C(NCCc1ccc(Br)cc1)N1CC[C@@H]([NH+]2CC=CC2)C1 ZINC000176163776 655237945 /nfs/dbraw/zinc/23/79/45/655237945.db2.gz LFHFJUCUSNYKTG-GOSISDBHSA-N 2 0 391.357 2.903 20 30 GFEDRP C[NH+]=C(NC[C@H]1CC[N@@H+](C2CC2)C1)N(C)Cc1ccccc1Br ZINC000262588733 655446280 /nfs/dbraw/zinc/44/62/80/655446280.db2.gz UBGLDXWABPPPMW-CQSZACIVSA-N 2 0 379.346 2.941 20 30 GFEDRP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)Nc1nc(Cl)c(C#N)s1 ZINC000888412586 663195802 /nfs/dbraw/zinc/19/58/02/663195802.db2.gz NXDMQSXLIZCMPV-GFCCVEGCSA-N 2 0 384.937 2.548 20 30 GFEDRP CC[NH+]1CCN([C@@H]2CCN(Cc3cc(C#N)ccc3Br)C2)CC1 ZINC000191787789 552537861 /nfs/dbraw/zinc/53/78/61/552537861.db2.gz ADPYJTSZNYCLGY-QGZVFWFLSA-N 2 0 377.330 2.533 20 30 GFEDRP C[NH+]=C(NCc1ccc(Br)cc1)N1CC[C@@H](C[NH+]2CCCC2)C1 ZINC000152605787 655060142 /nfs/dbraw/zinc/06/01/42/655060142.db2.gz RIKMNHNJIPDMHN-INIZCTEOSA-N 2 0 379.346 2.942 20 30 GFEDRP CN(Cc1ccc(Br)cc1C#N)[C@H]1CC[N@@H+](C2CCN(C)CC2)C1 ZINC000367850168 563857277 /nfs/dbraw/zinc/85/72/77/563857277.db2.gz SMERHVIBXARAPC-IBGZPJMESA-N 2 0 391.357 2.921 20 30 GFEDRP CC[NH+]1CCN(CC(C)(C)[NH2+]Cc2ccc(Br)cc2C#N)CC1 ZINC000451990700 564377060 /nfs/dbraw/zinc/37/70/60/564377060.db2.gz RTEKCSRFVABKTI-UHFFFAOYSA-N 2 0 379.346 2.826 20 30 GFEDRP C[NH+]=C(NC[C@@H]1CCC[N@@H+](C(C)C)C1)N(C)Cc1cc(Br)cn1C ZINC000261689102 655441881 /nfs/dbraw/zinc/44/18/81/655441881.db2.gz DXLXMUSXGBSFKM-HNNXBMFYSA-N 2 0 398.393 2.915 20 30 GFEDRP C[NH+]=C(NCc1nc(C)c(C)s1)NCC1([NH+]2CCSCC2)CCCC1 ZINC000262355768 655445261 /nfs/dbraw/zinc/44/52/61/655445261.db2.gz FWQWACIVRGFRCD-UHFFFAOYSA-N 2 0 381.615 2.787 20 30 GFEDRP CC[NH+]=C(NCc1ccc(Br)cc1)N1CC[C@@H]([NH+]2CC=CC2)C1 ZINC000262750038 655446857 /nfs/dbraw/zinc/44/68/57/655446857.db2.gz GEUCQCZQZYNOEK-QGZVFWFLSA-N 2 0 377.330 2.861 20 30 GFEDRP CC(C)[C@H](C[NH2+]Cc1cc(C#N)ccc1Br)N1CC[NH+](C)CC1 ZINC000921523454 664552053 /nfs/dbraw/zinc/55/20/53/664552053.db2.gz XNASOPKRYRJWSZ-SFHVURJKSA-N 2 0 379.346 2.682 20 30 GFEDRP CN(C)CC[NH+]1CCC(C[NH2+]Cc2cc(C#N)ccc2Br)CC1 ZINC000921686696 664560751 /nfs/dbraw/zinc/56/07/51/664560751.db2.gz OGXLZDDIBBIQBF-UHFFFAOYSA-N 2 0 379.346 2.684 20 30 GFEDRP CC(C)[N@H+](C)Cc1cnc2n1CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)[C@H]2C ZINC001164862554 720921223 /nfs/dbraw/zinc/92/12/23/720921223.db2.gz WIJQSEQIFPEUAT-INIZCTEOSA-N 2 0 393.539 2.607 20 30 GFEDRP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NC[C@@H](C)Oc1ccccc1Br ZINC000304684110 655378617 /nfs/dbraw/zinc/37/86/17/655378617.db2.gz FSXYBEMHFVQTCP-KGLIPLIRSA-N 2 0 383.334 2.605 20 30 GFEDRP C[C@H](NC(=[NH2+])NCCCC[NH+]1CCN(C)CC1)c1ccc(Cl)cc1Cl ZINC000303902972 655378440 /nfs/dbraw/zinc/37/84/40/655378440.db2.gz UJANFQSLBNXDAV-AWEZNQCLSA-N 2 0 386.371 2.986 20 30 GFEDRP C[NH+](C)CCCN(CCC[NH+](C)C)C(=O)c1cccc(C#N)c1Br ZINC000448970704 563904135 /nfs/dbraw/zinc/90/41/35/563904135.db2.gz MLKMXBHOEUMPSU-UHFFFAOYSA-N 2 0 395.345 2.666 20 30 GFEDRP C=CC[N@H+](Cc1cc(Br)ccc1F)C[C@@H]1CCCN(C(=O)C[NH3+])C1 ZINC000414752119 563751944 /nfs/dbraw/zinc/75/19/44/563751944.db2.gz TYUPETAKLFTLCD-AWEZNQCLSA-N 2 0 398.320 2.774 20 30 GFEDRP C[NH+]=C(NCC1([NH+](C)C)CCOCC1)N(C)Cc1ccccc1Br ZINC000262798483 655447174 /nfs/dbraw/zinc/44/71/74/655447174.db2.gz QALFFOIHXQKSPW-UHFFFAOYSA-N 2 0 397.361 2.567 20 30 GFEDRP C[NH+]=C(NCc1cc(F)cc(Br)c1)N[C@@H]1C[N@@H+](C2CC2)C[C@H]1C ZINC000261949334 655443249 /nfs/dbraw/zinc/44/32/49/655443249.db2.gz GUZGEBODUIWRJZ-BDJLRTHQSA-N 2 0 383.309 2.736 20 30 GFEDRP C[NH+]=C(NC[C@@H]1CC[N@H+](C)C1)NCC1(c2ccccc2Br)CC1 ZINC000262420626 655445512 /nfs/dbraw/zinc/44/55/12/655445512.db2.gz ATFDEFPVDQVIOD-AWEZNQCLSA-N 2 0 379.346 2.597 20 30 GFEDRP CC[NH+]=C(NCc1cc(F)ccc1Br)N[C@@H]1CCN(C2CC2)C1 ZINC000262758429 655447019 /nfs/dbraw/zinc/44/70/19/655447019.db2.gz IBIINZMFONNOEZ-CQSZACIVSA-N 2 0 383.309 2.880 20 30 GFEDRP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCC1(c2ccccc2Br)CC1 ZINC000304743892 655378600 /nfs/dbraw/zinc/37/86/00/655378600.db2.gz DLJIFFMXKCCSTH-AWEZNQCLSA-N 2 0 379.346 2.869 20 30 GFEDRP C[NH+]=C(NCc1cc(F)ccc1Br)N[C@@H]1C[N@@H+](C2CC2)C[C@@H]1C ZINC000261948101 655443240 /nfs/dbraw/zinc/44/32/40/655443240.db2.gz GMBQTBFNRUHWDW-MEDUHNTESA-N 2 0 383.309 2.736 20 30 GFEDRP C[NH+]=C(NCC1([NH+](C)C)CCOCC1)N(C)Cc1ccc(Br)cc1 ZINC000262829855 655447282 /nfs/dbraw/zinc/44/72/82/655447282.db2.gz ZMKITNMNBHKRTG-UHFFFAOYSA-N 2 0 397.361 2.567 20 30 GFEDRP C[C@H](NC(=[NH2+])NCCC[N@@H+]1CCCN(C)CC1)c1ccc(Cl)cc1Cl ZINC000303987268 655378510 /nfs/dbraw/zinc/37/85/10/655378510.db2.gz VGTRVNFFPAOMLF-AWEZNQCLSA-N 2 0 386.371 2.986 20 30 GFEDRP C[NH+]=C(NC[C@@H]1CC[N@@H+](C2CC2)C1)N(C)Cc1ccccc1Br ZINC000262588730 655446300 /nfs/dbraw/zinc/44/63/00/655446300.db2.gz UBGLDXWABPPPMW-AWEZNQCLSA-N 2 0 379.346 2.941 20 30 GFEDRP C[C@H](NC(=[NH2+])NCCN1CCC([NH+](C)C)CC1)c1ccc(Cl)cc1Cl ZINC000304712696 655378613 /nfs/dbraw/zinc/37/86/13/655378613.db2.gz MJQKJRDCVUILEK-ZDUSSCGKSA-N 2 0 386.371 2.985 20 30 GFEDRP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCC1(c2cccc(Br)c2)CC1 ZINC000304762951 655378730 /nfs/dbraw/zinc/37/87/30/655378730.db2.gz WGKBRDVTJLFABL-INIZCTEOSA-N 2 0 379.346 2.869 20 30 GFEDRP C=C(Cl)C[C@@H]([NH3+])C(=O)N[C@@H]1CC[N@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000876766257 662866006 /nfs/dbraw/zinc/86/60/06/662866006.db2.gz GFXRPLPTZKLRDN-HUUCEWRRSA-N 2 0 375.822 2.866 20 30 GFEDRP C#CCOc1ccc(Br)cc1C[NH2+]CCCC[NH+]1CCOCC1 ZINC000060979516 654834829 /nfs/dbraw/zinc/83/48/29/654834829.db2.gz CXXBICKPIPEDJT-UHFFFAOYSA-N 2 0 381.314 2.663 20 30 GFEDRP C[C@@H](NC(=[NH2+])NCCC[N@@H+]1CCCN(C)CC1)c1ccc(Cl)cc1Cl ZINC000303987270 655378573 /nfs/dbraw/zinc/37/85/73/655378573.db2.gz VGTRVNFFPAOMLF-CQSZACIVSA-N 2 0 386.371 2.986 20 30 GFEDRP C[NH+]=C(NCCC1CC[NH+](C)CC1)N(C)Cc1cc(Br)cn1C ZINC000261681322 655441885 /nfs/dbraw/zinc/44/18/85/655441885.db2.gz DDFYJLSWVWFWAP-UHFFFAOYSA-N 2 0 384.366 2.527 20 30 GFEDRP