smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([N-]S(=O)(=O)c2ccc(NCC(=O)N[C@@H]3CCCC[C@@H]3F)c([N+](=O)[O-])c2)c(C)c1 ZINC001306883776 1069672500 /nfs/dbraw/zinc/67/25/00/1069672500.db2.gz FMKZUWJZXCVVIB-PKOBYXMFSA-N -1 3 478.546 3.821 20 5 JHBDHM CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](C[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])C2 ZINC001309770147 1070961005 /nfs/dbraw/zinc/96/10/05/1070961005.db2.gz NOEPMYXIBFGMAH-YOWGUQMCSA-N -1 3 459.952 3.705 20 5 JHBDHM CC(C)(C)OC(=O)N1CC[C@@]2(C[N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)CCC[C@@H]12 ZINC001309835268 1070990604 /nfs/dbraw/zinc/99/06/04/1070990604.db2.gz FQQOWBDSOWPCCR-VQIMIIECSA-N -1 3 459.952 3.706 20 5 JHBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(NCCCOc3ncccn3)c([N+](=O)[O-])c2)c(C)c1 ZINC001307155491 1069901362 /nfs/dbraw/zinc/90/13/62/1069901362.db2.gz UCRPLCZDCQNDHK-UHFFFAOYSA-N -1 3 457.512 3.683 20 5 JHBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@H](C[C@H]2CCOC2)c2ccccc2)c1 ZINC001309321007 1070696775 /nfs/dbraw/zinc/69/67/75/1070696775.db2.gz KGNSDVYRODYIRH-CXAGYDPISA-N -1 3 455.330 3.804 20 5 JHBDHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]CCSCc1ccnc(Cl)c1 ZINC001309323796 1070699436 /nfs/dbraw/zinc/69/94/36/1070699436.db2.gz XNOQSXIZLRQKLZ-UHFFFAOYSA-N -1 3 455.867 3.874 20 5 JHBDHM Cc1cc(S(=O)(=O)[N-]CCC(=O)Nc2cc(Cl)cc(Cl)c2)c(F)cc1[N+](=O)[O-] ZINC001309540701 1070840023 /nfs/dbraw/zinc/84/00/23/1070840023.db2.gz OSGSRIBYOZCILR-UHFFFAOYSA-N -1 3 450.275 3.656 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2cc(Br)ccc2F)c(C(F)(F)F)c1 ZINC001309544842 1070843557 /nfs/dbraw/zinc/84/35/57/1070843557.db2.gz XMJHLQSTSFTFBU-UHFFFAOYSA-N -1 3 457.199 3.994 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCc2nc(-c3ccncc3)cs2)c(C(F)(F)F)c1 ZINC001309131920 1070556149 /nfs/dbraw/zinc/55/61/49/1070556149.db2.gz JQYWIGXJBHTXIE-UHFFFAOYSA-N -1 3 458.443 3.653 20 5 JHBDHM COc1ccc(S(=O)(=O)[N-][C@H](c2cccc([N+](=O)[O-])c2F)C(F)(F)F)c2ncccc12 ZINC001309588638 1070872206 /nfs/dbraw/zinc/87/22/06/1070872206.db2.gz VODLTLWIYCRHDM-QGZVFWFLSA-N -1 3 459.377 3.873 20 5 JHBDHM COc1ccc(S(=O)(=O)[N-][C@@H](c2cccc([N+](=O)[O-])c2F)C(F)(F)F)c2ncccc12 ZINC001309588637 1070871306 /nfs/dbraw/zinc/87/13/06/1070871306.db2.gz VODLTLWIYCRHDM-KRWDZBQOSA-N -1 3 459.377 3.873 20 5 JHBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(NCC(=O)N[C@@H]3C[C@H]3[C@@H]3C[C@H]3C)c([N+](=O)[O-])c2)c(C)c1 ZINC001306898105 1069677681 /nfs/dbraw/zinc/67/76/81/1069677681.db2.gz POUNMIYJWPJYJC-WMIGDMCZSA-N -1 3 472.567 3.585 20 5 JHBDHM C[C@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])c1cccc(N2CCCC2)c1 ZINC001309287419 1070671088 /nfs/dbraw/zinc/67/10/88/1070671088.db2.gz CPVIUNZUINMTOS-ZDUSSCGKSA-N -1 3 454.346 3.997 20 5 JHBDHM Cc1cc(S(=O)(=O)[N-]Cc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)c([N+](=O)[O-])s1 ZINC001309407958 1070751316 /nfs/dbraw/zinc/75/13/16/1070751316.db2.gz IZJUBVXTKQBEOC-UHFFFAOYSA-N -1 3 453.542 3.694 20 5 JHBDHM CCN(C(=O)OC(C)(C)C)[C@H](C)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC001309464717 1070786906 /nfs/dbraw/zinc/78/69/06/1070786906.db2.gz NIVPDKUTPQLTJD-LLVKDONJSA-N -1 3 455.455 3.537 20 5 JHBDHM CCOC(=O)[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F)C1CCCCCC1 ZINC001309632081 1070892857 /nfs/dbraw/zinc/89/28/57/1070892857.db2.gz KYIZQTLPWMTOMT-INIZCTEOSA-N -1 3 452.451 3.794 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCOc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1 ZINC001309070555 1070521942 /nfs/dbraw/zinc/52/19/42/1070521942.db2.gz CGMNDOZWFIYOFK-UHFFFAOYSA-N -1 3 458.336 3.990 20 5 JHBDHM C[C@@H]([N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@H](O)c1c(F)cccc1Cl ZINC001309232082 1070629894 /nfs/dbraw/zinc/62/98/94/1070629894.db2.gz DSMGDSNUXZTBFR-GLEZIHRCSA-N -1 3 456.801 3.807 20 5 JHBDHM Cc1ccc(Br)c(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)c1 ZINC001309591042 1070872633 /nfs/dbraw/zinc/87/26/33/1070872633.db2.gz DMQHLUNPXSIZDW-UHFFFAOYSA-N -1 3 458.290 3.669 20 5 JHBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@H](C[C@@H]2CCOC2)c2ccccc2)c1 ZINC001309321014 1070696766 /nfs/dbraw/zinc/69/67/66/1070696766.db2.gz KGNSDVYRODYIRH-SUMWQHHRSA-N -1 3 455.330 3.804 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H](Cc2ccccc2)c2ncco2)c(Br)c1 ZINC001309625217 1070889167 /nfs/dbraw/zinc/88/91/67/1070889167.db2.gz CZPRAZAAONMBOI-HNNXBMFYSA-N -1 3 452.286 3.608 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCOc2ccc3ccccc3c2)c(Br)c1 ZINC001309047136 1070505721 /nfs/dbraw/zinc/50/57/21/1070505721.db2.gz MHWRUFFVYNPROR-UHFFFAOYSA-N -1 3 451.298 3.868 20 5 JHBDHM CCCC(=O)Nc1cccc(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)c1 ZINC001309063479 1070516829 /nfs/dbraw/zinc/51/68/29/1070516829.db2.gz KUXOQUCBPMAUAP-UHFFFAOYSA-N -1 3 456.318 3.574 20 5 JHBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@@H](C[C@@H]2CCOC2)c2ccccc2)c1 ZINC001309321012 1070696738 /nfs/dbraw/zinc/69/67/38/1070696738.db2.gz KGNSDVYRODYIRH-GUYCJALGSA-N -1 3 455.330 3.804 20 5 JHBDHM CCOC(=O)[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F)C1CCCCCC1 ZINC001309632083 1070892824 /nfs/dbraw/zinc/89/28/24/1070892824.db2.gz KYIZQTLPWMTOMT-MRXNPFEDSA-N -1 3 452.451 3.794 20 5 JHBDHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]C[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC001309705959 1070932963 /nfs/dbraw/zinc/93/29/63/1070932963.db2.gz NQBVCJBPKVEHLG-CYBMUJFWSA-N -1 3 459.229 3.932 20 5 JHBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(NCC[S@@](=O)C(C)(C)C)c([N+](=O)[O-])c2)c(C)c1 ZINC001306977222 1069692831 /nfs/dbraw/zinc/69/28/31/1069692831.db2.gz BJONUMINAYNKCY-GDLZYMKVSA-N -1 3 453.586 3.972 20 5 JHBDHM Cn1c(=O)c([N+](=O)[O-])c(N2CCC(C(=O)Nc3cc(Cl)ccc3[O-])CC2)c2ccccc21 ZINC001307085419 1069888087 /nfs/dbraw/zinc/88/80/87/1069888087.db2.gz GIVMWXRFYFXBTN-UHFFFAOYSA-N -1 3 456.886 3.661 20 5 JHBDHM O=C([N-][C@@H]1CN(CCCOc2ccc([N+](=O)[O-])cc2)CC[C@@H]1c1ccccc1)C(F)(F)F ZINC001307947755 1070254513 /nfs/dbraw/zinc/25/45/13/1070254513.db2.gz UOWGSBPJOITGGE-WOJBJXKFSA-N -1 3 451.445 3.900 20 5 JHBDHM Cc1ccc(C2=NO[C@@H](C[N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2)cc1C ZINC001309435497 1070768386 /nfs/dbraw/zinc/76/83/86/1070768386.db2.gz JWKSFNNCMNQPJA-OAHLLOKOSA-N -1 3 457.430 3.702 20 5 JHBDHM Cc1cc(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)ccc1Br ZINC001309566560 1070861123 /nfs/dbraw/zinc/86/11/23/1070861123.db2.gz VKXXDDHHZMICHA-UHFFFAOYSA-N -1 3 458.290 3.669 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](c2ccc(F)cc2)[C@@H]2CCCO2)c(Br)c1 ZINC001309120540 1070550363 /nfs/dbraw/zinc/55/03/63/1070550363.db2.gz ASWWKQRTXQKROH-DOTOQJQBSA-N -1 3 459.293 3.695 20 5 JHBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]CCOc2ccc(F)c(Cl)c2)c1 ZINC001309516906 1070822187 /nfs/dbraw/zinc/82/21/87/1070822187.db2.gz XJWHBTUHVFFWLM-UHFFFAOYSA-N -1 3 453.673 3.507 20 5 JHBDHM CC[C@]1(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)OCCc2ccccc21 ZINC001309559865 1070857102 /nfs/dbraw/zinc/85/71/02/1070857102.db2.gz ULBHDZUXEWMRPP-GOSISDBHSA-N -1 3 455.330 3.514 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](Cc2ccccc2)c2ncco2)c(Br)c1 ZINC001309625218 1070889416 /nfs/dbraw/zinc/88/94/16/1070889416.db2.gz CZPRAZAAONMBOI-OAHLLOKOSA-N -1 3 452.286 3.608 20 5 JHBDHM CC(C)(C)OC(=O)N1CC[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)C12CCCC2 ZINC001309653137 1070904357 /nfs/dbraw/zinc/90/43/57/1070904357.db2.gz FJRXFGQUWQNYIX-INIZCTEOSA-N -1 3 459.952 3.849 20 5 JHBDHM Cc1cc(S(=O)(=O)[N-][C@@H]2[C@@H]3CCCN(C(=O)OC(C)(C)C)[C@H]3C2(C)C)c([N+](=O)[O-])s1 ZINC001309734390 1070945254 /nfs/dbraw/zinc/94/52/54/1070945254.db2.gz UZHJYHNLHUPMJL-NWANDNLSSA-N -1 3 459.590 3.667 20 5 JHBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]Cc2ccccc2OC(F)(F)F)c1 ZINC001309027592 1070493564 /nfs/dbraw/zinc/49/35/64/1070493564.db2.gz RRGQHICZIKDOLK-UHFFFAOYSA-N -1 3 455.208 3.734 20 5 JHBDHM CC(C)(C)OC(=O)C1CCC([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC001309320293 1070696030 /nfs/dbraw/zinc/69/60/30/1070696030.db2.gz VHQDKIWMPDHAAS-UHFFFAOYSA-N -1 3 452.451 3.792 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](CO)c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1 ZINC001309365824 1070727314 /nfs/dbraw/zinc/72/73/14/1070727314.db2.gz BEKMJKFFMACPQH-CYBMUJFWSA-N -1 3 458.336 3.644 20 5 JHBDHM Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nc2c(cnn2Cc2ccccc2)c(=O)[n-]1 ZINC001307373478 1069964457 /nfs/dbraw/zinc/96/44/57/1069964457.db2.gz MJKJORROSFPAEZ-UHFFFAOYSA-N -1 3 450.480 3.528 20 5 JHBDHM CCc1ccc(S(=O)(=O)[N-][C@H](c2cccc([N+](=O)[O-])c2F)C(F)(F)F)cc1[N+](=O)[O-] ZINC001309587140 1070871427 /nfs/dbraw/zinc/87/14/27/1070871427.db2.gz LWHXPXGZODPRFU-OAHLLOKOSA-N -1 3 451.354 3.786 20 5 JHBDHM Cc1cc(S(=O)(=O)[N-][C@@H]2[C@H]3CCCN(C(=O)OC(C)(C)C)[C@H]3C2(C)C)c([N+](=O)[O-])s1 ZINC001309734388 1070945323 /nfs/dbraw/zinc/94/53/23/1070945323.db2.gz UZHJYHNLHUPMJL-BPLDGKMQSA-N -1 3 459.590 3.667 20 5 JHBDHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)[N-][C@@H](CCO)c1ccc(Cl)c(F)c1 ZINC001309763072 1070958855 /nfs/dbraw/zinc/95/88/55/1070958855.db2.gz MJVVXBDYUYWJRT-ZDUSSCGKSA-N -1 3 456.801 3.808 20 5 JHBDHM Cc1ccc(NCCC[N-]S(=O)(=O)c2ccc(C(F)(F)F)nc2Cl)c([N+](=O)[O-])c1 ZINC001309209279 1070609620 /nfs/dbraw/zinc/60/96/20/1070609620.db2.gz NTMDBCIYLLQDHT-UHFFFAOYSA-N -1 3 452.842 3.751 20 5 JHBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(NCC[S@](=O)C(C)(C)C)c([N+](=O)[O-])c2)c(C)c1 ZINC001306977223 1069692681 /nfs/dbraw/zinc/69/26/81/1069692681.db2.gz BJONUMINAYNKCY-LJAQVGFWSA-N -1 3 453.586 3.972 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](c2ccc(F)cc2)[C@H]2CCCO2)c(Br)c1 ZINC001309120541 1070550391 /nfs/dbraw/zinc/55/03/91/1070550391.db2.gz ASWWKQRTXQKROH-NVXWUHKLSA-N -1 3 459.293 3.695 20 5 JHBDHM C[C@H]([N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@@H](O)c1c(F)cccc1Cl ZINC001309232083 1070630688 /nfs/dbraw/zinc/63/06/88/1070630688.db2.gz DSMGDSNUXZTBFR-VXJOIVPMSA-N -1 3 456.801 3.807 20 5 JHBDHM CCCN(CC[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OC(C)(C)C ZINC001309363137 1070724820 /nfs/dbraw/zinc/72/48/20/1070724820.db2.gz KYGNXMJZXHLPJK-UHFFFAOYSA-N -1 3 455.455 3.539 20 5 JHBDHM Cc1cc(Br)c([N+](=O)[O-])cc1S(=O)(=O)[N-]CC(F)(F)c1cccc(F)c1 ZINC001309661439 1070909243 /nfs/dbraw/zinc/90/92/43/1070909243.db2.gz ZSXLAVJSYZLZJI-UHFFFAOYSA-N -1 3 453.236 3.875 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)c(Br)c1 ZINC001309762075 1070958027 /nfs/dbraw/zinc/95/80/27/1070958027.db2.gz RKKSTDSNUWEPJV-ZBFHGGJFSA-N -1 3 479.711 3.958 20 5 JHBDHM COc1ccc(OC(F)F)c(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2Cl)c1 ZINC001309309839 1070689016 /nfs/dbraw/zinc/68/90/16/1070689016.db2.gz SBYWRQZAYOIBDX-UHFFFAOYSA-N -1 3 457.238 3.990 20 5 JHBDHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)[N-][C@@H](CO)c1ccc(C(F)(F)F)cc1 ZINC001309367231 1070727732 /nfs/dbraw/zinc/72/77/32/1070727732.db2.gz NSGDCNUDAUIWDE-LBPRGKRZSA-N -1 3 458.336 3.644 20 5 JHBDHM Cn1ccnc1[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC001309643732 1070898773 /nfs/dbraw/zinc/89/87/73/1070898773.db2.gz OHUWORQJEFQIEK-HNNXBMFYSA-N -1 3 455.323 3.897 20 5 JHBDHM COc1ccc(S(=O)(=O)[N-]c2cccc(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC001310592819 1069037930 /nfs/dbraw/zinc/03/79/30/1069037930.db2.gz GYRMYHMTVJFYFD-UHFFFAOYSA-N -1 3 456.480 3.726 20 5 JHBDHM Cc1cc(S(=O)(=O)[N-][C@@H](Cc2ccc(O)cc2)c2nc3ccccc3[nH]2)c([N+](=O)[O-])s1 ZINC001309224309 1070624852 /nfs/dbraw/zinc/62/48/52/1070624852.db2.gz OFKAYFOIKXPZML-KRWDZBQOSA-N -1 3 458.521 3.809 20 5 JHBDHM CC(C)(COc1ncccc1C(F)(F)F)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC001309328993 1070702914 /nfs/dbraw/zinc/70/29/14/1070702914.db2.gz HTIHLTGCKRVWRR-UHFFFAOYSA-N -1 3 453.826 3.798 20 5 JHBDHM COc1ccc2c(c1)CCC[C@H]2C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC001309382934 1070736585 /nfs/dbraw/zinc/73/65/85/1070736585.db2.gz KYYBVIBMHRGRJL-ZDUSSCGKSA-N -1 3 455.330 3.764 20 5 JHBDHM Cc1cc(S(=O)(=O)[N-][C@@H]2[C@@H]3CCCN(C(=O)OC(C)(C)C)[C@@H]3C2(C)C)c([N+](=O)[O-])s1 ZINC001309734389 1070945342 /nfs/dbraw/zinc/94/53/42/1070945342.db2.gz UZHJYHNLHUPMJL-CFVMTHIKSA-N -1 3 459.590 3.667 20 5 JHBDHM O=[N+]([O-])c1cccc(-c2nc(CNCC[N-]S(=O)(=O)c3ccc(Cl)s3)cs2)c1 ZINC001308340903 1070359556 /nfs/dbraw/zinc/35/95/56/1070359556.db2.gz LDEOBOUWRDUFTQ-UHFFFAOYSA-N -1 3 458.974 3.501 20 5 JHBDHM Cc1cc(S(=O)(=O)[N-][C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)c(F)cc1[N+](=O)[O-] ZINC001309156597 1070574199 /nfs/dbraw/zinc/57/41/99/1070574199.db2.gz LBRZUAJKKYMQGI-IBGZPJMESA-N -1 3 457.483 3.571 20 5 JHBDHM Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CC2CCN(Cc3ccccc3Cl)CC2)cc1F ZINC001309163384 1070579528 /nfs/dbraw/zinc/57/95/28/1070579528.db2.gz JMPRDEMECCKBSN-UHFFFAOYSA-N -1 3 455.939 3.886 20 5 JHBDHM CC[C@H](C)NC(=O)c1ccc(C[N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC001309061797 1070515755 /nfs/dbraw/zinc/51/57/55/1070515755.db2.gz MCLKZOOXCSFROD-LBPRGKRZSA-N -1 3 459.446 3.620 20 5 JHBDHM C[C@@H]([N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@@H](O)c1c(F)cccc1Cl ZINC001309232080 1070629986 /nfs/dbraw/zinc/62/99/86/1070629986.db2.gz DSMGDSNUXZTBFR-ANRSDYALSA-N -1 3 456.801 3.807 20 5 JHBDHM C[C@@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])c1cccc(N2CCCC2)c1 ZINC001309287418 1070671080 /nfs/dbraw/zinc/67/10/80/1070671080.db2.gz CPVIUNZUINMTOS-CYBMUJFWSA-N -1 3 454.346 3.997 20 5 JHBDHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)[N-][C@H](CO)c1ccc(C(F)(F)F)cc1 ZINC001309367230 1070727819 /nfs/dbraw/zinc/72/78/19/1070727819.db2.gz NSGDCNUDAUIWDE-GFCCVEGCSA-N -1 3 458.336 3.644 20 5 JHBDHM Cc1ccc(C2=NO[C@H](C[N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2)cc1C ZINC001309435494 1070767935 /nfs/dbraw/zinc/76/79/35/1070767935.db2.gz JWKSFNNCMNQPJA-HNNXBMFYSA-N -1 3 457.430 3.702 20 5 JHBDHM CC(C)(C)OC(=O)NCc1ccc(C[N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC001309613703 1070885118 /nfs/dbraw/zinc/88/51/18/1070885118.db2.gz YIUJPVHCAVQGGR-UHFFFAOYSA-N -1 3 455.920 3.751 20 5 JHBDHM CC(C)(C)OC(=O)N1CC[C@@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)C12CCCC2 ZINC001309653138 1070904148 /nfs/dbraw/zinc/90/41/48/1070904148.db2.gz FJRXFGQUWQNYIX-MRXNPFEDSA-N -1 3 459.952 3.849 20 5 JHBDHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]C[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC001309705960 1070933261 /nfs/dbraw/zinc/93/32/61/1070933261.db2.gz NQBVCJBPKVEHLG-ZDUSSCGKSA-N -1 3 459.229 3.932 20 5 JHBDHM C[NH+](C)Cc1ccc(-c2noc(-c3cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc3[O-])n2)cc1 ZINC000904621997 1070963910 /nfs/dbraw/zinc/96/39/10/1070963910.db2.gz CRZVITSKMKBLML-UHFFFAOYSA-N -1 3 495.517 3.880 20 5 JHBDHM Cc1cc(S(=O)(=O)[N-][C@H](Cc2ccccc2)C(=O)Nc2ccccc2)c(F)cc1[N+](=O)[O-] ZINC001309156599 1070574291 /nfs/dbraw/zinc/57/42/91/1070574291.db2.gz LBRZUAJKKYMQGI-LJQANCHMSA-N -1 3 457.483 3.571 20 5 JHBDHM C[C@H]([N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@H](O)c1c(F)cccc1Cl ZINC001309232081 1070630012 /nfs/dbraw/zinc/63/00/12/1070630012.db2.gz DSMGDSNUXZTBFR-AYVTZFPOSA-N -1 3 456.801 3.807 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccc(OC(F)F)c(F)c2)c(Br)c1 ZINC001309526390 1070828997 /nfs/dbraw/zinc/82/89/97/1070828997.db2.gz VYBNKOOIKWLSCO-UHFFFAOYSA-N -1 3 455.208 3.576 20 5 JHBDHM CCc1ccc(S(=O)(=O)[N-][C@@H](c2cccc([N+](=O)[O-])c2F)C(F)(F)F)cc1[N+](=O)[O-] ZINC001309587139 1070871235 /nfs/dbraw/zinc/87/12/35/1070871235.db2.gz LWHXPXGZODPRFU-HNNXBMFYSA-N -1 3 451.354 3.786 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CC2(c3ccc4c(c3)OCCO4)CCCC2)c(Cl)c1 ZINC001309048939 1070506745 /nfs/dbraw/zinc/50/67/45/1070506745.db2.gz ITMMDZYIDNXQTK-UHFFFAOYSA-N -1 3 452.916 3.810 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H](c2ccc(F)cc2)[C@H]2CCCO2)c(Br)c1 ZINC001309120543 1070550229 /nfs/dbraw/zinc/55/02/29/1070550229.db2.gz ASWWKQRTXQKROH-WBVHZDCISA-N -1 3 459.293 3.695 20 5 JHBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@@H](C[C@H]2CCOC2)c2ccccc2)c1 ZINC001309321010 1070696749 /nfs/dbraw/zinc/69/67/49/1070696749.db2.gz KGNSDVYRODYIRH-DYVFJYSZSA-N -1 3 455.330 3.804 20 5 JHBDHM Cc1ccc([N-]S(=O)(=O)c2ccc(NCC(=O)N[C@@H]3C[C@H]3C3CCC3)c([N+](=O)[O-])c2)c(C)c1 ZINC001306859837 1069663562 /nfs/dbraw/zinc/66/35/62/1069663562.db2.gz RVPKUCZRZUNFFI-GHTZIAJQSA-N -1 3 472.567 3.729 20 5 JHBDHM COc1ccc2c(c1)CCC[C@@H]2C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC001309382933 1070736662 /nfs/dbraw/zinc/73/66/62/1070736662.db2.gz KYYBVIBMHRGRJL-CYBMUJFWSA-N -1 3 455.330 3.764 20 5 JHBDHM CC(C)(C)OC(=O)NCCC(C)(C)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC001309596335 1070875356 /nfs/dbraw/zinc/87/53/56/1070875356.db2.gz IJJBDZHXGYFBHS-UHFFFAOYSA-N -1 3 455.455 3.585 20 5 JHBDHM Cn1ccnc1[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC001309643733 1070898916 /nfs/dbraw/zinc/89/89/16/1070898916.db2.gz OHUWORQJEFQIEK-OAHLLOKOSA-N -1 3 455.323 3.897 20 5 JHBDHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)[N-][C@H](CCO)c1ccc(Cl)c(F)c1 ZINC001309763071 1070957903 /nfs/dbraw/zinc/95/79/03/1070957903.db2.gz MJVVXBDYUYWJRT-CYBMUJFWSA-N -1 3 456.801 3.808 20 5 JHBDHM Cc1ncc([N+](=O)[O-])n1Cc1nc(=O)c2c(C)c(C(=O)Nc3ccc(C)cc3C)sc2[n-]1 ZINC001307292219 1069929548 /nfs/dbraw/zinc/92/95/48/1069929548.db2.gz FOGKAXAZKYCRIM-UHFFFAOYSA-N -1 3 452.496 3.624 20 5 JHBDHM Cc1cc(S(=O)(=O)[N-][C@H](Cc2ccc(O)cc2)c2nc3ccccc3[nH]2)c([N+](=O)[O-])s1 ZINC001309224310 1070624875 /nfs/dbraw/zinc/62/48/75/1070624875.db2.gz OFKAYFOIKXPZML-QGZVFWFLSA-N -1 3 458.521 3.809 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H](c2ccc(F)cc2)[C@@H]2CCCO2)c(Br)c1 ZINC001309120542 1070550340 /nfs/dbraw/zinc/55/03/40/1070550340.db2.gz ASWWKQRTXQKROH-RDJZCZTQSA-N -1 3 459.293 3.695 20 5 JHBDHM CC(C)(C)OC(=O)CCCCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC001309393921 1070742916 /nfs/dbraw/zinc/74/29/16/1070742916.db2.gz OMUYJTKABIOXNU-UHFFFAOYSA-N -1 3 451.339 3.538 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCOc2ccc(F)c(Cl)c2)c(Br)c1 ZINC001309511863 1070820386 /nfs/dbraw/zinc/82/03/86/1070820386.db2.gz BAYVJBNLGUEGQU-UHFFFAOYSA-N -1 3 453.673 3.507 20 5 JHBDHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]CCc2ccc(C(F)(F)F)cc2)c1 ZINC001309003869 1070478273 /nfs/dbraw/zinc/47/82/73/1070478273.db2.gz JYYCKZWXSNHKAN-UHFFFAOYSA-N -1 3 453.236 3.897 20 5 JHBDHM CC[C@@]1(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)OCCc2ccccc21 ZINC001309559868 1070856878 /nfs/dbraw/zinc/85/68/78/1070856878.db2.gz ULBHDZUXEWMRPP-SFHVURJKSA-N -1 3 455.330 3.514 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H](CO)c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1 ZINC001309365825 1070727138 /nfs/dbraw/zinc/72/71/38/1070727138.db2.gz BEKMJKFFMACPQH-ZDUSSCGKSA-N -1 3 458.336 3.644 20 5 JHBDHM CC(C)(C)OC(=O)N1CC[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)CC12CCC2 ZINC001309531824 1070832278 /nfs/dbraw/zinc/83/22/78/1070832278.db2.gz KEQGPEMRFVCNNN-ZDUSSCGKSA-N -1 3 459.952 3.849 20 5 JHBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCc2cn(Cc3ccc(Cl)cc3)cn2)c(Cl)c1 ZINC001309958657 1071029152 /nfs/dbraw/zinc/02/91/52/1071029152.db2.gz CFTSBJCGQZZRRW-UHFFFAOYSA-N -1 3 455.323 3.667 20 5 JHBDHM CC[C@@H](C)NC(=O)c1ccc(C[N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC001309061794 1070515876 /nfs/dbraw/zinc/51/58/76/1070515876.db2.gz MCLKZOOXCSFROD-GFCCVEGCSA-N -1 3 459.446 3.620 20 5 JHBDHM O=[N+]([O-])c1ccccc1CC[N-]S(=O)(=O)c1ccc(Br)cc1C(F)(F)F ZINC001309458282 1070782306 /nfs/dbraw/zinc/78/23/06/1070782306.db2.gz KIQFXHYLTFAELA-UHFFFAOYSA-N -1 3 453.236 3.897 20 5 JHBDHM CC(C)(C)OC(=O)N1CC[C@@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)CC12CCC2 ZINC001309531823 1070832485 /nfs/dbraw/zinc/83/24/85/1070832485.db2.gz KEQGPEMRFVCNNN-CYBMUJFWSA-N -1 3 459.952 3.849 20 5 JHBDHM Cc1cc(S(=O)(=O)[N-][C@@H]2[C@H]3CCCN(C(=O)OC(C)(C)C)[C@@H]3C2(C)C)c([N+](=O)[O-])s1 ZINC001309734391 1070945269 /nfs/dbraw/zinc/94/52/69/1070945269.db2.gz UZHJYHNLHUPMJL-YUELXQCFSA-N -1 3 459.590 3.667 20 5 JHBDHM