smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(N(C)C)c(C)c1 ZINC000109424913 728527540 /nfs/dbraw/zinc/52/75/40/728527540.db2.gz LFMYCNOIJGKZNQ-UHFFFAOYSA-N -1 0 365.411 2.779 10 5 FFBERM O=C([O-])[C@@H]1CN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])C[C@H]1C(F)(F)F ZINC000262068250 729658424 /nfs/dbraw/zinc/65/84/24/729658424.db2.gz BJHZYNMAXVDSOF-HTQZYQBOSA-N -1 0 366.679 2.583 10 5 FFBERM CN1C(=O)C[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])[C@@H]1c1ccc(F)cc1 ZINC000180764964 510097026 /nfs/dbraw/zinc/09/70/26/510097026.db2.gz XXQNGPBNVWMYPE-DYVFJYSZSA-N -1 0 373.340 2.598 10 5 FFBERM O=C(c1ccc([N+](=O)[O-])cc1[O-])N1CCCC[C@H]1c1nnc2n1CCCC2 ZINC000187773690 510429395 /nfs/dbraw/zinc/42/93/95/510429395.db2.gz SKKBYWJLJIYAFP-AWEZNQCLSA-N -1 0 371.397 2.596 10 5 FFBERM O=C([O-])CCN(Cc1ccccc1)C(=O)c1cc(F)c([N+](=O)[O-])cc1F ZINC000692406994 976448477 /nfs/dbraw/zinc/44/84/77/976448477.db2.gz BMOQGQDNRULVRV-UHFFFAOYSA-N -1 0 364.304 2.990 10 5 FFBERM Cc1ccccc1Nc1ncnc(N2CCC(C(=O)[O-])CC2)c1[N+](=O)[O-] ZINC000040648100 132948303 /nfs/dbraw/zinc/94/83/03/132948303.db2.gz DGKVKWSTNDHMJW-UHFFFAOYSA-N -1 0 357.370 2.738 10 5 FFBERM COc1cc2c(cc1OC)[C@H](C(=O)[O-])[C@@H](c1ccc([N+](=O)[O-])cc1)OC2=O ZINC000033413976 506358059 /nfs/dbraw/zinc/35/80/59/506358059.db2.gz MMQUHNBTQGXPLY-JKSUJKDBSA-N -1 0 373.317 2.692 10 5 FFBERM C[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1[O-])c1cccc(-n2ccnc2)c1 ZINC000179524653 509495627 /nfs/dbraw/zinc/49/56/27/509495627.db2.gz ISQLJCGKBOYCAI-GFCCVEGCSA-N -1 0 352.350 2.977 10 5 FFBERM O=C(c1ccc([O-])c([N+](=O)[O-])c1)N1C[C@H](O)C[C@H]1c1cc(F)ccc1F ZINC000183689305 509928666 /nfs/dbraw/zinc/92/86/66/509928666.db2.gz INPFAWQMRPCSDU-RISCZKNCSA-N -1 0 364.304 2.527 10 5 FFBERM O=C([O-])[C@@H]1CN(C(=O)c2cc(Cl)cc([N+](=O)[O-])c2)C[C@H]1C(F)(F)F ZINC000262251949 510221237 /nfs/dbraw/zinc/22/12/37/510221237.db2.gz LOZAHKHNVDNSCG-NXEZZACHSA-N -1 0 366.679 2.583 10 5 FFBERM Cc1cc([N+](=O)[O-])ccc1C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000102113999 728489059 /nfs/dbraw/zinc/48/90/59/728489059.db2.gz CYNKSKBQJNLLHQ-UHFFFAOYSA-N -1 0 354.771 2.675 10 5 FFBERM O=C([O-])[C@@H]1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C[C@H]1C(F)(F)F ZINC000262413371 729665783 /nfs/dbraw/zinc/66/57/83/729665783.db2.gz ZLIDYWSPJXVTIY-RKDXNWHRSA-N -1 0 366.679 2.583 10 5 FFBERM CCCC[C@@H](Nc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-])C(=O)[O-] ZINC000263564195 729692367 /nfs/dbraw/zinc/69/23/67/729692367.db2.gz URWXOMPTNHYNEB-SNVBAGLBSA-N -1 0 366.342 2.646 10 5 FFBERM Nc1ccc(C(=O)N2C[C@H](C(=O)[O-])C[C@H](c3ccccc3)C2)cc1[N+](=O)[O-] ZINC000180331796 509872766 /nfs/dbraw/zinc/87/27/66/509872766.db2.gz OWHADJSXBJSFHB-LSDHHAIUSA-N -1 0 369.377 2.508 10 5 FFBERM O=C([O-])[C@H]1C[C@H](c2ccccc2)CN(C(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000180342652 509877085 /nfs/dbraw/zinc/87/70/85/509877085.db2.gz HXGBVXDQQCJWMA-HOTGVXAUSA-N -1 0 354.362 2.925 10 5 FFBERM Cc1cc([N+](=O)[O-])ccc1C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000102125566 728489027 /nfs/dbraw/zinc/48/90/27/728489027.db2.gz ZVHXQSSPCQJXLK-UHFFFAOYSA-N -1 0 372.761 2.814 10 5 FFBERM CCc1nc(C[N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])cs1 ZINC000107703835 728517264 /nfs/dbraw/zinc/51/72/64/728517264.db2.gz FBOZULSTCYUVEG-UHFFFAOYSA-N -1 0 361.832 2.746 10 5 FFBERM C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)[N-]S(=O)(=O)C1CCCCC1 ZINC000588447402 845963369 /nfs/dbraw/zinc/96/33/69/845963369.db2.gz HQVZWCTWNLIDMI-QXMHVHEDSA-N -1 0 352.412 2.777 10 5 FFBERM O=C([O-])CN(Cc1ccccc1)C(=O)CSc1ccc([N+](=O)[O-])cc1 ZINC000692421141 976460443 /nfs/dbraw/zinc/46/04/43/976460443.db2.gz ITUWQXFIJBDRIW-UHFFFAOYSA-N -1 0 360.391 2.800 10 5 FFBERM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(-c2ncon2)c1 ZINC000158760668 508749963 /nfs/dbraw/zinc/74/99/63/508749963.db2.gz RAIPMUSOHQTQRO-UHFFFAOYSA-N -1 0 360.351 2.754 10 5 FFBERM C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1[O-])c1cccc(-n2ccnc2)c1 ZINC000132494422 509038777 /nfs/dbraw/zinc/03/87/77/509038777.db2.gz XBWPPLFPUFQHKU-GFCCVEGCSA-N -1 0 352.350 2.977 10 5 FFBERM CN1C(=O)CC[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])[C@H]1c1ccccc1 ZINC000180764616 510096612 /nfs/dbraw/zinc/09/66/12/510096612.db2.gz NBWFYNQUQXDAEF-RDTXWAMCSA-N -1 0 369.377 2.849 10 5 FFBERM O=C([O-])c1ccnc(NCc2ncc(Br)s2)c1[N+](=O)[O-] ZINC000714947265 977685719 /nfs/dbraw/zinc/68/57/19/977685719.db2.gz SVQNZACZOYMKAZ-UHFFFAOYSA-N -1 0 359.161 2.519 10 5 FFBERM O=C([O-])c1ccccc1S[C@@H]1CC(=O)N(c2ccccc2[N+](=O)[O-])C1=O ZINC000019765924 204708124 /nfs/dbraw/zinc/70/81/24/204708124.db2.gz NHUHCQBKAXQFCI-CQSZACIVSA-N -1 0 372.358 2.717 10 5 FFBERM CN([C@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)C(=O)[O-])[S@](=O)C(C)(C)C ZINC000044139229 205107704 /nfs/dbraw/zinc/10/77/04/205107704.db2.gz KOYKGEBQAGQZAM-JNDILOIQSA-N -1 0 364.370 2.750 10 5 FFBERM O=C(/C=C\c1ccc(F)cc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000059383499 205281712 /nfs/dbraw/zinc/28/17/12/205281712.db2.gz BQZDVZXYLMCOBV-BAQGIRSFSA-N -1 0 361.354 2.966 10 5 FFBERM O=C(NC1(c2noc(C3CC3)n2)CCCC1)c1ccc([N+](=O)[O-])cc1[O-] ZINC000187661696 510374285 /nfs/dbraw/zinc/37/42/85/510374285.db2.gz PVMQWOBOWVSNQN-UHFFFAOYSA-N -1 0 358.354 2.760 10 5 FFBERM O=C(c1cc([N+](=O)[O-])ccc1[O-])N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000182177701 510797474 /nfs/dbraw/zinc/79/74/74/510797474.db2.gz QTJPTLPIYMVXAS-IAQYHMDHSA-N -1 0 364.304 2.527 10 5 FFBERM O=C([O-])c1ccc(Nc2ncnc(Nc3cccnc3)c2[N+](=O)[O-])cc1 ZINC000040628599 205073968 /nfs/dbraw/zinc/07/39/68/205073968.db2.gz OTQNZDDATKKRRF-UHFFFAOYSA-N -1 0 352.310 2.965 10 5 FFBERM O=C(NCCc1ccc([N+](=O)[O-])cc1)c1nn(-c2ccccc2F)cc1[O-] ZINC000104862184 508349859 /nfs/dbraw/zinc/34/98/59/508349859.db2.gz BAZDSERMYYBFFN-UHFFFAOYSA-N -1 0 370.340 2.598 10 5 FFBERM O=C([O-])c1cc([N+](=O)[O-])cc(I)c1Br ZINC000160791721 509033409 /nfs/dbraw/zinc/03/34/09/509033409.db2.gz UYOXUBGTDFUPPC-UHFFFAOYSA-N -1 0 371.912 2.660 10 5 FFBERM O=C([O-])[C@H]1C[C@@H](c2ccccc2)CN(C(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000180342637 509877389 /nfs/dbraw/zinc/87/73/89/509877389.db2.gz HXGBVXDQQCJWMA-CVEARBPZSA-N -1 0 354.362 2.925 10 5 FFBERM O=C(c1cc([N+](=O)[O-])ccc1[O-])N1C[C@H](O)C[C@H]1c1cc(F)ccc1F ZINC000182177741 510796898 /nfs/dbraw/zinc/79/68/98/510796898.db2.gz QTJPTLPIYMVXAS-ABAIWWIYSA-N -1 0 364.304 2.527 10 5 FFBERM O=C([O-])[C@@H]1CC(F)(F)CN1c1ccc(Br)cc1[N+](=O)[O-] ZINC000713555019 977647471 /nfs/dbraw/zinc/64/74/71/977647471.db2.gz GDJXCUTZPMGUDU-VIFPVBQESA-N -1 0 351.103 2.656 10 5 FFBERM O=[N+]([O-])c1c([N-]c2ccc(Br)cn2)ncnc1N1CCCC1 ZINC000040609056 205074454 /nfs/dbraw/zinc/07/44/54/205074454.db2.gz XLEOVOQYRGGTHD-UHFFFAOYSA-N -1 0 365.191 2.886 10 5 FFBERM COc1ccc2nc([N-]c3ncnc(-n4ccnc4)c3[N+](=O)[O-])sc2c1 ZINC000040657693 205076374 /nfs/dbraw/zinc/07/63/74/205076374.db2.gz LPFBPULJGVHVNA-UHFFFAOYSA-N -1 0 369.366 2.932 10 5 FFBERM O=C([O-])c1cc([N+](=O)[O-])cc(Br)c1I ZINC000575691685 518249120 /nfs/dbraw/zinc/24/91/20/518249120.db2.gz FYVXHHPJVSTNPP-UHFFFAOYSA-N -1 0 371.912 2.660 10 5 FFBERM CN1C(=O)C[C@@H](C(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)[C@@H]1c1ccc(F)cc1 ZINC000166084404 509593776 /nfs/dbraw/zinc/59/37/76/509593776.db2.gz IWUHAFYBJLCVPG-DYVFJYSZSA-N -1 0 373.340 2.598 10 5 FFBERM Cc1cc([N+](=O)[O-])ccc1C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCC2 ZINC000102116315 728488996 /nfs/dbraw/zinc/48/89/96/728488996.db2.gz TUKWRGLRHJESGY-UHFFFAOYSA-N -1 0 360.391 2.511 10 5 FFBERM O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)[C@H]1C[C@@H]1C1CCCCC1 ZINC000120548412 728612570 /nfs/dbraw/zinc/61/25/70/728612570.db2.gz NMPYNLJXFYTCHC-OLZOCXBDSA-N -1 0 370.402 2.755 10 5 FFBERM CCCN1C(=O)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3[O-])cc2C1=O ZINC000021028092 204744734 /nfs/dbraw/zinc/74/47/34/204744734.db2.gz RWMUUVCLFRFZJT-UHFFFAOYSA-N -1 0 369.333 2.559 10 5 FFBERM O=C([O-])C1(c2ccccc2)CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000013185069 249318776 /nfs/dbraw/zinc/31/87/76/249318776.db2.gz KWAOXHAJRQKEMA-UHFFFAOYSA-N -1 0 354.362 2.853 10 5 FFBERM O=C([O-])c1cc(I)cc(Br)c1[N+](=O)[O-] ZINC000575691748 518249646 /nfs/dbraw/zinc/24/96/46/518249646.db2.gz GYYPRGBSWFRDFR-UHFFFAOYSA-N -1 0 371.912 2.660 10 5 FFBERM O=C([O-])c1c(Br)cc(I)cc1[N+](=O)[O-] ZINC000575691409 518249730 /nfs/dbraw/zinc/24/97/30/518249730.db2.gz CXMDBKMUOJMKTN-UHFFFAOYSA-N -1 0 371.912 2.660 10 5 FFBERM CC(C)(C)OC(=O)N1C[C@@H](Cc2ccccc2[N+](=O)[O-])C[C@H]1C(=O)[O-] ZINC000199479764 509233813 /nfs/dbraw/zinc/23/38/13/509233813.db2.gz MMSLRHMTRUSAAU-FZMZJTMJSA-N -1 0 350.371 2.848 10 5 FFBERM O=C([O-])[C@@H]1C[C@@H](c2ccccc2)CN(C(=O)c2ccc([N+](=O)[O-])s2)C1 ZINC000180293426 509853859 /nfs/dbraw/zinc/85/38/59/509853859.db2.gz UGRRTJPAOHTMTG-CHWSQXEVSA-N -1 0 360.391 2.987 10 5 FFBERM CCc1ccccc1Nc1ncnc(N2CCC(C(=O)[O-])CC2)c1[N+](=O)[O-] ZINC000040587184 535964546 /nfs/dbraw/zinc/96/45/46/535964546.db2.gz SDKNQPQVVUSSNX-UHFFFAOYSA-N -1 0 371.397 2.992 10 5 FFBERM Cc1cc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C2CCCCC2)ccc1[N+](=O)[O-] ZINC000174336472 729069458 /nfs/dbraw/zinc/06/94/58/729069458.db2.gz FCZAUXSLAPBQQT-HUUCEWRRSA-N -1 0 366.439 2.925 10 5 FFBERM O=C(c1ccc([O-])c([N+](=O)[O-])c1)N1CCCC[C@H]1c1nnc2n1CCCC2 ZINC000119150257 508736653 /nfs/dbraw/zinc/73/66/53/508736653.db2.gz DBQUYTNVCAOLJE-ZDUSSCGKSA-N -1 0 371.397 2.596 10 5 FFBERM O=C(c1cccc([N+](=O)[O-])c1[O-])N1CCCC[C@H]1c1nnc2n1CCCC2 ZINC000132776667 509073833 /nfs/dbraw/zinc/07/38/33/509073833.db2.gz MFEYBEXSDRKQDI-AWEZNQCLSA-N -1 0 371.397 2.596 10 5 FFBERM C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1[O-])c1cccc(-n2ccnc2)c1 ZINC000179524644 509495043 /nfs/dbraw/zinc/49/50/43/509495043.db2.gz ISQLJCGKBOYCAI-LBPRGKRZSA-N -1 0 352.350 2.977 10 5 FFBERM O=C([O-])[C@@H]1C[C@H](c2ccccc2)CN(C(=O)c2ccc([N+](=O)[O-])s2)C1 ZINC000180293442 509854996 /nfs/dbraw/zinc/85/49/96/509854996.db2.gz UGRRTJPAOHTMTG-QWHCGFSZSA-N -1 0 360.391 2.987 10 5 FFBERM O=C([O-])[C@@H]1C[C@@H](c2ccccc2)CN(C(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000180314217 509865591 /nfs/dbraw/zinc/86/55/91/509865591.db2.gz RYQAZUZBAXMKDT-HUUCEWRRSA-N -1 0 354.362 2.925 10 5 FFBERM CN1C(=O)CC[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])[C@H]1c1ccccc1 ZINC000180764656 510096922 /nfs/dbraw/zinc/09/69/22/510096922.db2.gz NBWFYNQUQXDAEF-KBXCAEBGSA-N -1 0 369.377 2.849 10 5 FFBERM O=C([O-])c1ccc(Br)c([N+](=O)[O-])c1I ZINC000575693261 518250661 /nfs/dbraw/zinc/25/06/61/518250661.db2.gz ZDBXRVHPJNLSOQ-UHFFFAOYSA-N -1 0 371.912 2.660 10 5 FFBERM Cc1cc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C2CCCCC2)ccc1[N+](=O)[O-] ZINC000174336505 729069341 /nfs/dbraw/zinc/06/93/41/729069341.db2.gz FCZAUXSLAPBQQT-GJZGRUSLSA-N -1 0 366.439 2.925 10 5 FFBERM O=C([O-])C1(c2ccccc2)CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000013185054 249318405 /nfs/dbraw/zinc/31/84/05/249318405.db2.gz FCQQZLWXVMIPDX-UHFFFAOYSA-N -1 0 354.362 2.853 10 5 FFBERM Cc1cc(C)n(-c2ncnc(Nc3ccc(C(=O)[O-])cc3)c2[N+](=O)[O-])n1 ZINC000040661559 208261174 /nfs/dbraw/zinc/26/11/74/208261174.db2.gz RIEBZPZKOPKPAL-UHFFFAOYSA-N -1 0 354.326 2.629 10 5 FFBERM O=C(c1cccc([N+](=O)[O-])c1[O-])N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000180139679 509772492 /nfs/dbraw/zinc/77/24/92/509772492.db2.gz GFEBTZKAHOUENZ-ZUZCIYMTSA-N -1 0 364.304 2.527 10 5 FFBERM CC(=Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(-c2nc(=O)o[n-]2)cc1 ZINC000588437976 964932433 /nfs/dbraw/zinc/93/24/33/964932433.db2.gz CNJKIJUROGVKEJ-KHPPLWFESA-N -1 0 366.333 2.980 10 5 FFBERM CC(=O)Nc1nc2c(s1)C([O-])=C(C(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000149526540 209383586 /nfs/dbraw/zinc/38/35/86/209383586.db2.gz LRBSGBFMOUMTAO-NSHDSACASA-N -1 0 359.363 2.638 10 5 FFBERM CN([C@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)C(=O)[O-])[S@@](=O)C(C)(C)C ZINC000044139231 208311242 /nfs/dbraw/zinc/31/12/42/208311242.db2.gz KOYKGEBQAGQZAM-YDGUKXNOSA-N -1 0 364.370 2.750 10 5 FFBERM CN1C(=O)C[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])[C@@H]1c1ccc(F)cc1 ZINC000180765006 510097385 /nfs/dbraw/zinc/09/73/85/510097385.db2.gz XXQNGPBNVWMYPE-GUYCJALGSA-N -1 0 373.340 2.598 10 5 FFBERM Cc1cc([N+](=O)[O-])ccc1C(=O)[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000102114983 728489028 /nfs/dbraw/zinc/48/90/28/728489028.db2.gz DMFULQODTJEGGF-UHFFFAOYSA-N -1 0 354.771 2.675 10 5 FFBERM O=C([O-])[C@@H]1C[C@@H](c2ccccc2)CN(C(=O)c2csc([N+](=O)[O-])c2)C1 ZINC000180325778 509870315 /nfs/dbraw/zinc/87/03/15/509870315.db2.gz PGPBVBIGXZYWHZ-CHWSQXEVSA-N -1 0 360.391 2.987 10 5 FFBERM O=C(c1cc([N+](=O)[O-])ccc1[O-])N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000182177722 510797113 /nfs/dbraw/zinc/79/71/13/510797113.db2.gz QTJPTLPIYMVXAS-XHDPSFHLSA-N -1 0 364.304 2.527 10 5 FFBERM O=C([O-])c1cc(I)cc([N+](=O)[O-])c1Br ZINC000575693283 518250912 /nfs/dbraw/zinc/25/09/12/518250912.db2.gz ZUIQNWPCZVKUQL-UHFFFAOYSA-N -1 0 371.912 2.660 10 5 FFBERM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Br)cn2)s1 ZINC000105564974 508375974 /nfs/dbraw/zinc/37/59/74/508375974.db2.gz RFYKPCIBHSFLFG-UHFFFAOYSA-N -1 0 364.202 2.615 10 5 FFBERM O=C(c1ccc([N+](=O)[O-])cc1[O-])N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000185912406 509420896 /nfs/dbraw/zinc/42/08/96/509420896.db2.gz CFVQDVADBOENTG-XHDPSFHLSA-N -1 0 364.304 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FFBERM O=[N+]([O-])c1cccc(F)c1S(=O)(=O)[N-][C@@H]1CCOc2ccccc21 ZINC000194160899 510242962 /nfs/dbraw/zinc/24/29/62/510242962.db2.gz QTYXNCGFDWCPOM-GFCCVEGCSA-N -1 0 352.343 2.536 10 5 FFBERM C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)[N-]S(=O)(=O)c1ccccc1F ZINC000588447559 845963312 /nfs/dbraw/zinc/96/33/12/845963312.db2.gz HLIZFARZWIFGFM-KHPPLWFESA-N -1 0 364.354 2.642 10 5 FFBERM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-]c1cccnc1 ZINC000038039595 211366280 /nfs/dbraw/zinc/36/62/80/211366280.db2.gz CDEKPKNFZMIYKQ-UHFFFAOYSA-N -1 0 358.173 2.553 10 5 FFBERM O=C([O-])c1cc(C(F)(F)F)c([N+](=O)[O-])cc1I ZINC000575711913 518251560 /nfs/dbraw/zinc/25/15/60/518251560.db2.gz ZZLOGDRIZNSBJB-UHFFFAOYSA-N -1 0 361.013 2.916 10 5 FFBERM COC(=O)/C(=C\c1ccc([N+](=O)[O-])c([O-])c1)NC(=O)OCc1ccccc1 ZINC000149949426 508874236 /nfs/dbraw/zinc/87/42/36/508874236.db2.gz IFAUTRXRWYMZRJ-NTEUORMPSA-N -1 0 372.333 2.741 10 5 FFBERM O=C(c1cccc([N+](=O)[O-])c1[O-])N1C[C@@H](O)C[C@H]1c1cc(F)ccc1F ZINC000180139717 509773204 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COC(=O)c1ccccc1Nc1ncnc([N-]c2cc(C)on2)c1[N+](=O)[O-] ZINC000040582173 205073034 /nfs/dbraw/zinc/07/30/34/205073034.db2.gz DZFBGWSGVBLENG-UHFFFAOYSA-N -1 0 370.325 2.955 10 5 FFBERM O=C1CCCc2cc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])s3)ccc2N1 ZINC000171267513 510046065 /nfs/dbraw/zinc/04/60/65/510046065.db2.gz SNUNFIREYKWBLB-UHFFFAOYSA-N -1 0 367.408 2.732 10 5 FFBERM O=C([O-])CCCCCCCNC(=O)c1cc2nsnc2c([N+](=O)[O-])c1 ZINC000262945793 510489053 /nfs/dbraw/zinc/48/90/53/510489053.db2.gz LXRATQAVAZUUNK-UHFFFAOYSA-N -1 0 366.399 2.755 10 5 FFBERM O=C(c1cc([N+](=O)[O-])ccc1[O-])N1CCCC[C@H]1c1nnc2n1CCCC2 ZINC000182087019 510749318 /nfs/dbraw/zinc/74/93/18/510749318.db2.gz ZFSIGAVZWCOLFY-AWEZNQCLSA-N -1 0 371.397 2.596 10 5 FFBERM COc1ccccc1[C@@H](C[N+](=O)[O-])c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000584655843 518418443 /nfs/dbraw/zinc/41/84/43/518418443.db2.gz UPUSYXVOTXZFHK-MRXNPFEDSA-N -1 0 353.378 2.891 10 5 FFBERM COc1cc(-c2nc(-c3cc([N+](=O)[O-])ccc3[O-])n[nH]2)cc(OC)c1OC ZINC000072237748 205502977 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371.912 2.660 10 5 FFBERM Cc1nc(-c2cccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])s3)c2)n[nH]1 ZINC000063912701 507780205 /nfs/dbraw/zinc/78/02/05/507780205.db2.gz PJZXUZZZOBIMDS-UHFFFAOYSA-N -1 0 365.396 2.551 10 5 FFBERM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]c1cccc(-c2ncon2)c1 ZINC000158756295 508748893 /nfs/dbraw/zinc/74/88/93/508748893.db2.gz CPRKLUHPAFWDPC-UHFFFAOYSA-N -1 0 360.351 2.754 10 5 FFBERM O=C(c1cc([N+](=O)[O-])ccc1[O-])N1CCCC[C@@H]1c1nnc2n1CCCC2 ZINC000182087004 510749641 /nfs/dbraw/zinc/74/96/41/510749641.db2.gz ZFSIGAVZWCOLFY-CQSZACIVSA-N -1 0 371.397 2.596 10 5 FFBERM O=C([N-]S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1)[C@H]1C[C@H]1C1CCCCC1 ZINC000174017493 729060732 /nfs/dbraw/zinc/06/07/32/729060732.db2.gz DUGNQFBNAVNKMM-GJZGRUSLSA-N -1 0 370.402 2.755 10 5 FFBERM O=c1c([N+](=O)[O-])c(Nc2cnn(-c3ccccc3F)c2)nc2ccccn12 ZINC000301595862 258057550 /nfs/dbraw/zinc/05/75/50/258057550.db2.gz FZCLCNOWWIXIRA-UHFFFAOYSA-N -1 0 366.312 2.671 10 5 FFBERM O=C([O-])c1cc(Br)cc([N+](=O)[O-])c1I ZINC000035333679 506380940 /nfs/dbraw/zinc/38/09/40/506380940.db2.gz TWXBNZYBGOSUBS-UHFFFAOYSA-N -1 0 371.912 2.660 10 5 FFBERM CC(C)(C)OC(=O)N1C[C@@H](Cc2cccc([N+](=O)[O-])c2)C[C@@H]1C(=O)[O-] ZINC000199480688 509233874 /nfs/dbraw/zinc/23/38/74/509233874.db2.gz RMZVCAKGGRWHKJ-GXTWGEPZSA-N -1 0 350.371 2.848 10 5 FFBERM C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)[N-]S(=O)(=O)c1ccccc1C ZINC000588447255 845963473 /nfs/dbraw/zinc/96/34/73/845963473.db2.gz ZOHJLPFTPJLJCK-QBFSEMIESA-N -1 0 360.391 2.812 10 5 FFBERM Nc1c(C(=O)N2C[C@H](C(=O)[O-])C[C@H](c3ccccc3)C2)cccc1[N+](=O)[O-] ZINC000180293378 509854079 /nfs/dbraw/zinc/85/40/79/509854079.db2.gz GLOXRIFQPOHYAX-UONOGXRCSA-N -1 0 369.377 2.508 10 5 FFBERM O=C([O-])[C@@H]1C[C@H](c2ccccc2)CN(C(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000180342685 509877115 /nfs/dbraw/zinc/87/71/15/509877115.db2.gz HXGBVXDQQCJWMA-JKSUJKDBSA-N -1 0 354.362 2.925 10 5 FFBERM Cc1cc(S(=O)(=O)[N-]c2cccc(-c3ncon3)c2)ccc1[N+](=O)[O-] ZINC000172183603 510587699 /nfs/dbraw/zinc/58/76/99/510587699.db2.gz IVBLAERUKHMBSG-UHFFFAOYSA-N -1 0 360.351 2.754 10 5 FFBERM CC(=O)Nc1nc2c(s1)C([O-])=C(C(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000149959229 209384786 /nfs/dbraw/zinc/38/47/86/209384786.db2.gz JDMNMMLFCIQQME-NSHDSACASA-N -1 0 359.363 2.638 10 5 FFBERM O=[N+]([O-])c1cnc([N-]S(=O)(=O)c2sccc2Br)s1 ZINC000042524784 208293359 /nfs/dbraw/zinc/29/33/59/208293359.db2.gz ZVMVTMALRRSTKB-UHFFFAOYSA-N -1 0 370.231 2.676 10 5 FFBERM Cc1ccc2nc([N-]c3ncnc(N4CCOCC4)c3[N+](=O)[O-])sc2c1 ZINC000040609881 132947132 /nfs/dbraw/zinc/94/71/32/132947132.db2.gz VFBWRGHKHGHSKP-UHFFFAOYSA-N -1 0 372.410 2.883 10 5 FFBERM O=C([O-])c1c(I)cc([N+](=O)[O-])cc1C(F)(F)F ZINC000575711457 518252132 /nfs/dbraw/zinc/25/21/32/518252132.db2.gz RLGCENJUOXGSBB-UHFFFAOYSA-N -1 0 361.013 2.916 10 5 FFBERM O=C(c1cccc([N+](=O)[O-])c1[O-])N1CCCC[C@@H]1c1nnc2n1CCCC2 ZINC000132776461 509073935 /nfs/dbraw/zinc/07/39/35/509073935.db2.gz MFEYBEXSDRKQDI-CQSZACIVSA-N -1 0 371.397 2.596 10 5 FFBERM O=C(c1ccc([N+](=O)[O-])cc1[O-])N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000185912385 509421088 /nfs/dbraw/zinc/42/10/88/509421088.db2.gz CFVQDVADBOENTG-IAQYHMDHSA-N -1 0 364.304 2.527 10 5 FFBERM O=C(c1cccc([N+](=O)[O-])c1[O-])N1C[C@H](O)C[C@H]1c1cc(F)ccc1F ZINC000180139697 509773889 /nfs/dbraw/zinc/77/38/89/509773889.db2.gz GFEBTZKAHOUENZ-BMIGLBTASA-N -1 0 364.304 2.527 10 5 FFBERM CCOc1ccc(C(=O)NC2(C(=O)[O-])CCC(C)CC2)cc1[N+](=O)[O-] ZINC000262112793 510182793 /nfs/dbraw/zinc/18/27/93/510182793.db2.gz IAXOKZXTVGCXRN-UHFFFAOYSA-N -1 0 350.371 2.757 10 5 FFBERM O=C([O-])[C@@H]1[C@H](CNc2ccc([N+](=O)[O-])cc2Br)C1(F)F ZINC000715325103 977742052 /nfs/dbraw/zinc/74/20/52/977742052.db2.gz ZIIWTFUXSORGJA-RCOVLWMOSA-N -1 0 351.103 2.735 10 5 FFBERM O=C([O-])c1cnc(NCc2sncc2Br)c([N+](=O)[O-])c1 ZINC000722788797 978166473 /nfs/dbraw/zinc/16/64/73/978166473.db2.gz BOLVKANBHKJTII-UHFFFAOYSA-N -1 0 359.161 2.519 10 5 FFBERM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc2cccnc21 ZINC000007709501 506584199 /nfs/dbraw/zinc/58/41/99/506584199.db2.gz DSMCFUYCBQOUCC-UHFFFAOYSA-N -1 0 359.363 2.952 10 5 FFBERM CCc1nc(C[N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])cs1 ZINC000107703752 507864091 /nfs/dbraw/zinc/86/40/91/507864091.db2.gz KBXUXNLCJKCIKS-UHFFFAOYSA-N -1 0 361.832 2.746 10 5 FFBERM O=C([O-])[C@H]1C[C@H](c2ccccc2)CN(C(=O)c2csc([N+](=O)[O-])c2)C1 ZINC000180325760 509869451 /nfs/dbraw/zinc/86/94/51/509869451.db2.gz PGPBVBIGXZYWHZ-STQMWFEESA-N -1 0 360.391 2.987 10 5 FFBERM C[C@@H](COCc1ccccc1)[N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-] ZINC000390807583 512910161 /nfs/dbraw/zinc/91/01/61/512910161.db2.gz MSGURGPKPUZPDO-LBPRGKRZSA-N -1 0 368.386 2.618 10 5 FFBERM O=C([N-]S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1)c1cccc(C(F)F)c1 ZINC000171567767 729006934 /nfs/dbraw/zinc/00/69/34/729006934.db2.gz CSCKICDDWHAMFX-UHFFFAOYSA-N -1 0 374.296 2.790 10 5 FFBERM O=C([O-])[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)C[C@H]1C(F)(F)F ZINC000263473544 729690148 /nfs/dbraw/zinc/69/01/48/729690148.db2.gz YPGMOZFRRFNGOG-HTQZYQBOSA-N -1 0 366.679 2.583 10 5 FFBERM COc1ccc(/C=C\C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2[O-])cc1 ZINC000033931112 208103446 /nfs/dbraw/zinc/10/34/46/208103446.db2.gz LMSJYWVQFOVVCM-WTKPLQERSA-N -1 0 373.390 2.835 10 5 FFBERM C[C@@H](NC(=O)c1ccc([N+](=O)[O-])c([O-])c1)c1cccc(-n2ccnc2)c1 ZINC000075263629 508092609 /nfs/dbraw/zinc/09/26/09/508092609.db2.gz XCJYEJOTMDDSRP-GFCCVEGCSA-N -1 0 352.350 2.977 10 5 FFBERM CN1C(=O)CCc2cc(/C=C\c3ncc([N+](=O)[O-])cc3C(=O)[O-])ccc21 ZINC000588509225 981569714 /nfs/dbraw/zinc/56/97/14/981569714.db2.gz DIBIYVNJKFTCRM-DJWKRKHSSA-N -1 0 353.334 2.767 10 5 FFBERM Cc1cc([N+](=O)[O-])ccc1C(=O)[N-]S(=O)(=O)C1=Cc2ccccc2CC1 ZINC000102126399 1005031742 /nfs/dbraw/zinc/03/17/42/1005031742.db2.gz YUUBGNMCAKATBJ-UHFFFAOYSA-N -1 0 372.402 2.950 10 5 FFBERM O=C([O-])c1cc(Br)c([N+](=O)[O-])cc1I ZINC000575691847 518249008 /nfs/dbraw/zinc/24/90/08/518249008.db2.gz JLEDUEIJDVFXTF-UHFFFAOYSA-N -1 0 371.912 2.660 10 5 FFBERM O=C([O-])c1cc(Br)c(I)c([N+](=O)[O-])c1 ZINC000035333670 506380917 /nfs/dbraw/zinc/38/09/17/506380917.db2.gz MLXJYUXVDTZAGN-UHFFFAOYSA-N -1 0 371.912 2.660 10 5 FFBERM O=C(c1ccc([N+](=O)[O-])cc1[O-])N1C[C@H](O)C[C@H]1c1cc(F)ccc1F ZINC000185912427 509421858 /nfs/dbraw/zinc/42/18/58/509421858.db2.gz CFVQDVADBOENTG-ABAIWWIYSA-N -1 0 364.304 2.527 10 5 FFBERM O=C(c1cc([N+](=O)[O-])ccc1[O-])N1C[C@@H](O)C[C@H]1c1cc(F)ccc1F ZINC000182177762 510796425 /nfs/dbraw/zinc/79/64/25/510796425.db2.gz QTJPTLPIYMVXAS-NHYWBVRUSA-N -1 0 364.304 2.527 10 5 FFBERM CCC(=O)c1ccc(N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)c([N+](=O)[O-])c1 ZINC000263567741 729692361 /nfs/dbraw/zinc/69/23/61/729692361.db2.gz XTSPSKYYQYGQBF-NXEZZACHSA-N -1 0 360.288 2.887 10 5 FFBERM Cc1cc([N-]c2ncnc(Nc3ccc4c(c3)OCO4)c2[N+](=O)[O-])no1 ZINC000040581965 208256662 /nfs/dbraw/zinc/25/66/62/208256662.db2.gz KZAPSUBGMWQUHG-UHFFFAOYSA-N -1 0 356.298 2.897 10 5 FFBERM O=C([O-])c1c(Br)ccc([N+](=O)[O-])c1I ZINC000575691713 518249799 /nfs/dbraw/zinc/24/97/99/518249799.db2.gz GKDOOBGJNMZUDM-UHFFFAOYSA-N -1 0 371.912 2.660 10 5 FFBERM CC(C)(C)OC(=O)N1C[C@@H](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)[O-] ZINC000199480827 509233626 /nfs/dbraw/zinc/23/36/26/509233626.db2.gz MPEJCVTWUUJXPQ-GXTWGEPZSA-N -1 0 350.371 2.848 10 5 FFBERM CC(C)(C)OC(=O)N1C[C@H](Cc2cccc([N+](=O)[O-])c2)C[C@@H]1C(=O)[O-] ZINC000199480674 509233724 /nfs/dbraw/zinc/23/37/24/509233724.db2.gz RMZVCAKGGRWHKJ-TZMCWYRMSA-N -1 0 350.371 2.848 10 5 FFBERM CC(=O)N1CCc2ccccc2[C@H]1CC(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000166088027 509594345 /nfs/dbraw/zinc/59/43/45/509594345.db2.gz NWROXQFMXMZREH-MRXNPFEDSA-N -1 0 369.377 2.775 10 5 FFBERM O=C([O-])[C@@H]1C[C@@H](c2ccccc2)CN(C(=O)Cc2cccc([N+](=O)[O-])c2)C1 ZINC000180330171 509872057 /nfs/dbraw/zinc/87/20/57/509872057.db2.gz JAOIYZGSSMRVNY-IAGOWNOFSA-N -1 0 368.389 2.854 10 5 FFBERM O=C([O-])COc1c(Br)cc([N+](=O)[O-])cc1Br ZINC000022142208 220378092 /nfs/dbraw/zinc/37/80/92/220378092.db2.gz ABSWKRXTCJOMJR-UHFFFAOYSA-N -1 0 354.938 2.583 10 5 FFBERM O=C([O-])C1CCN(c2ncnc(Sc3ccccc3)c2[N+](=O)[O-])CC1 ZINC000040650175 132948430 /nfs/dbraw/zinc/94/84/30/132948430.db2.gz UPXVNWPZSZEPCC-UHFFFAOYSA-N -1 0 360.395 2.837 10 5 FFBERM COc1cc(-c2nc(-c3ccc([O-])c([N+](=O)[O-])c3)n[nH]2)cc(OC)c1OC ZINC000072237679 507770901 /nfs/dbraw/zinc/77/09/01/507770901.db2.gz FGNWQWXQONZXRX-UHFFFAOYSA-N -1 0 372.337 2.778 10 5 FFBERM Cc1ccc(OC2CCN(C(=O)c3ccc([N+](=O)[O-])cc3[O-])CC2)nc1 ZINC000186128846 509534811 /nfs/dbraw/zinc/53/48/11/509534811.db2.gz KNKANJFGRFTLCS-UHFFFAOYSA-N -1 0 357.366 2.687 10 5 FFBERM Cc1cc(C(=O)[O-])c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1 ZINC000020333116 211275933 /nfs/dbraw/zinc/27/59/33/211275933.db2.gz ZQXJPZWBRAUYIO-UHFFFAOYSA-N -1 0 351.296 2.823 10 5 FFBERM O=C([O-])c1cc(Br)c(I)cc1[N+](=O)[O-] ZINC000575692876 518248991 /nfs/dbraw/zinc/24/89/91/518248991.db2.gz RNQLFJHKCVVBHS-UHFFFAOYSA-N -1 0 371.912 2.660 10 5 FFBERM Cc1cc(S(=O)(=O)[N-]C(=O)c2cccc3cc[nH]c32)ccc1[N+](=O)[O-] ZINC000174336637 729069276 /nfs/dbraw/zinc/06/92/76/729069276.db2.gz YSVAHWAKEAAJGZ-UHFFFAOYSA-N -1 0 359.363 2.503 10 5 FFBERM COc1c(C(=O)N(CCC(=O)[O-])Cc2ccccc2)cccc1[N+](=O)[O-] ZINC000692408027 976448115 /nfs/dbraw/zinc/44/81/15/976448115.db2.gz JZJOFQDLMXRUOE-UHFFFAOYSA-N -1 0 358.350 2.721 10 5 FFBERM CC(C)(C)OC(=O)N1C[C@@H](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)[O-] ZINC000199480841 509233645 /nfs/dbraw/zinc/23/36/45/509233645.db2.gz MPEJCVTWUUJXPQ-JSGCOSHPSA-N -1 0 350.371 2.848 10 5 FFBERM CCCC[C@H](Nc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-])C(=O)[O-] ZINC000263564194 729692287 /nfs/dbraw/zinc/69/22/87/729692287.db2.gz URWXOMPTNHYNEB-JTQLQIEISA-N -1 0 366.342 2.646 10 5 FFBERM COc1ccc2nc([N-]c3ncnc(NN(C)C)c3[N+](=O)[O-])sc2c1 ZINC000040628798 211750774 /nfs/dbraw/zinc/75/07/74/211750774.db2.gz JQFRGALRVPPIRM-UHFFFAOYSA-N -1 0 361.387 2.635 10 5 FFBERM CN(CC(=O)[O-])c1nc(-c2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)n1 ZINC000390823988 522530718 /nfs/dbraw/zinc/53/07/18/522530718.db2.gz HTUPZUSRUUJHCL-UHFFFAOYSA-N -1 0 356.260 2.591 10 5 FFBERM O=C([N-]S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000174017462 729060542 /nfs/dbraw/zinc/06/05/42/729060542.db2.gz DUGNQFBNAVNKMM-HUUCEWRRSA-N -1 0 370.402 2.755 10 5 FFBERM CC(=O)Nc1nc2c(s1)C([O-])=C(C(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000149959477 222548992 /nfs/dbraw/zinc/54/89/92/222548992.db2.gz JDMNMMLFCIQQME-LLVKDONJSA-N -1 0 359.363 2.638 10 5 FFBERM O=C([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1I ZINC000575710002 518252183 /nfs/dbraw/zinc/25/21/83/518252183.db2.gz FJPNGIJTCPVJJO-UHFFFAOYSA-N -1 0 361.013 2.916 10 5 FFBERM C[C@H](NC(=O)c1ccc([N+](=O)[O-])c([O-])c1)c1cccc(-n2ccnc2)c1 ZINC000075263627 508092865 /nfs/dbraw/zinc/09/28/65/508092865.db2.gz XCJYEJOTMDDSRP-LBPRGKRZSA-N -1 0 352.350 2.977 10 5 FFBERM CC(C)(C)OC(=O)N1C[C@@H](Cc2cccc([N+](=O)[O-])c2)C[C@H]1C(=O)[O-] ZINC000199480706 509233921 /nfs/dbraw/zinc/23/39/21/509233921.db2.gz RMZVCAKGGRWHKJ-JSGCOSHPSA-N -1 0 350.371 2.848 10 5 FFBERM O=C([O-])[C@H]1C[C@@H](c2ccccc2)CN(C(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000180314181 509864840 /nfs/dbraw/zinc/86/48/40/509864840.db2.gz RYQAZUZBAXMKDT-CABCVRRESA-N -1 0 354.362 2.925 10 5 FFBERM O=C([O-])C1(c2ccccc2)CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1 ZINC000013185741 249318689 /nfs/dbraw/zinc/31/86/89/249318689.db2.gz GYHIFCNYYJPHKT-UHFFFAOYSA-N -1 0 360.391 2.915 10 5 FFBERM Cn1nc(CC(C)(C)C)cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000108639720 507909852 /nfs/dbraw/zinc/90/98/52/507909852.db2.gz WZRVPZSWFZQVTJ-UHFFFAOYSA-N -1 0 358.445 2.779 10 5 FFBERM C[C@H](NC(=O)c1ccc([O-])c([N+](=O)[O-])c1)c1cccc(-n2ccnc2)c1 ZINC000164809380 509536145 /nfs/dbraw/zinc/53/61/45/509536145.db2.gz IZRPDKLPTTVMMJ-LBPRGKRZSA-N -1 0 352.350 2.977 10 5 FFBERM Cc1ncc([N+](=O)[O-])cc1C(=O)N1C[C@H](C(=O)[O-])C[C@@H](c2ccccc2)C1 ZINC000191189244 510541476 /nfs/dbraw/zinc/54/14/76/510541476.db2.gz KVJGYFMSOUDAQX-HUUCEWRRSA-N -1 0 369.377 2.629 10 5 FFBERM C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000588447251 845962358 /nfs/dbraw/zinc/96/23/58/845962358.db2.gz VBDSWTUDALLNDP-QBFSEMIESA-N -1 0 360.391 2.812 10 5 FFBERM Cc1ccc(O[C@H]2C[C@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C2)c([N+](=O)[O-])c1 ZINC000098089567 222229650 /nfs/dbraw/zinc/22/96/50/222229650.db2.gz QINLXKMNTVAZGX-WCQYABFASA-N -1 0 366.370 2.745 10 5 FFBERM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc2ncccc12 ZINC000108453098 507895136 /nfs/dbraw/zinc/89/51/36/507895136.db2.gz HPABGZLSLUBKAE-UHFFFAOYSA-N -1 0 359.363 2.952 10 5 FFBERM O=C(NCc1cccc([N+](=O)[O-])c1)c1nn(-c2ccccc2F)cc1[O-] ZINC000104870350 508350046 /nfs/dbraw/zinc/35/00/46/508350046.db2.gz ZHHUKOYQRNVTHZ-UHFFFAOYSA-N -1 0 356.313 2.555 10 5 FFBERM COc1cc(C(=O)NC2(C(=O)[O-])CCC(C)CC2)cc([N+](=O)[O-])c1C ZINC000263517970 510733682 /nfs/dbraw/zinc/73/36/82/510733682.db2.gz FRAOWUJJPVNQIB-UHFFFAOYSA-N -1 0 350.371 2.675 10 5 FFBERM C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)[N-]S(=O)(=O)c1cccs1 ZINC000588447237 845962578 /nfs/dbraw/zinc/96/25/78/845962578.db2.gz NBFBACARNDALHS-KTKRTIGZSA-N -1 0 352.393 2.565 10 5 FFBERM CCOc1ccc(C[N-]S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])cc1F ZINC000106233451 508398416 /nfs/dbraw/zinc/39/84/16/508398416.db2.gz GFSHGPWEAYQDHF-UHFFFAOYSA-N -1 0 372.349 2.750 10 5 FFBERM CC(C)(C)OC(=O)N1C[C@H](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)[O-] ZINC000199480811 509233061 /nfs/dbraw/zinc/23/30/61/509233061.db2.gz MPEJCVTWUUJXPQ-TZMCWYRMSA-N -1 0 350.371 2.848 10 5 FFBERM O=C([O-])[C@@H]1C[C@H](c2ccccc2)CN(C(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000180314234 509865231 /nfs/dbraw/zinc/86/52/31/509865231.db2.gz RYQAZUZBAXMKDT-LSDHHAIUSA-N -1 0 354.362 2.925 10 5 FFBERM Cc1cc([N+](=O)[O-])ccc1C(=O)[N-]S(=O)(=O)c1ccccc1Cl ZINC000102116088 728489032 /nfs/dbraw/zinc/48/90/32/728489032.db2.gz CSJDYBJNFSCVRV-UHFFFAOYSA-N -1 0 354.771 2.675 10 5 FFBERM C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)[N-]S(=O)(=O)c1cc(C)oc1C ZINC000588448209 845963828 /nfs/dbraw/zinc/96/38/28/845963828.db2.gz CGMOIWLMDIOYJZ-NTMALXAHSA-N -1 0 364.379 2.713 10 5 FFBERM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(-c3cc[nH]n3)cc2)s1 ZINC000063182078 249613961 /nfs/dbraw/zinc/61/39/61/249613961.db2.gz ZEDQSHPLZQYGJB-UHFFFAOYSA-N -1 0 350.381 2.847 10 5 FFBERM Cc1ccc(OC2CCN(C(=O)c3ccc([N+](=O)[O-])c([O-])c3)CC2)nc1 ZINC000181192681 251255368 /nfs/dbraw/zinc/25/53/68/251255368.db2.gz QALUMCJTTKEDRN-UHFFFAOYSA-N -1 0 357.366 2.687 10 5 FFBERM COC(=O)c1cnc([N-]c2ccn(Cc3ccccc3)n2)c([N+](=O)[O-])c1 ZINC000302774756 258110373 /nfs/dbraw/zinc/11/03/73/258110373.db2.gz OIPRWFBTQKIJLQ-UHFFFAOYSA-N -1 0 353.338 2.765 10 5 FFBERM O=C([O-])c1ccc(I)c([N+](=O)[O-])c1Br ZINC000575691413 518249702 /nfs/dbraw/zinc/24/97/02/518249702.db2.gz CYNBRCVCZBKHQN-UHFFFAOYSA-N -1 0 371.912 2.660 10 5 FFBERM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2oc(C)nc2c1 ZINC000007725865 506584414 /nfs/dbraw/zinc/58/44/14/506584414.db2.gz WWCBMBXZSQCPCZ-UHFFFAOYSA-N -1 0 363.351 2.854 10 5 FFBERM Cc1ccc(S(=O)(=O)Nc2cccc(-c3ncon3)c2)cc1[N+](=O)[O-] ZINC000158763095 508749725 /nfs/dbraw/zinc/74/97/25/508749725.db2.gz LDHZREYMEZGDSC-UHFFFAOYSA-N -1 0 360.351 2.754 10 5 FFBERM CC(C)(C)OC(=O)N1C[C@H](Cc2ccccc2[N+](=O)[O-])C[C@@H]1C(=O)[O-] ZINC000199479732 509233930 /nfs/dbraw/zinc/23/39/30/509233930.db2.gz MMSLRHMTRUSAAU-BXUZGUMPSA-N -1 0 350.371 2.848 10 5 FFBERM C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)[N-]S(=O)(=O)c1cccc(C)c1 ZINC000588447574 845963818 /nfs/dbraw/zinc/96/38/18/845963818.db2.gz MIJHAGNNDWZCGR-QBFSEMIESA-N -1 0 360.391 2.812 10 5 FFBERM O=C([O-])[C@@H]1[C@H](CNc2cccc(Br)c2[N+](=O)[O-])C1(F)F ZINC000715321762 977741393 /nfs/dbraw/zinc/74/13/93/977741393.db2.gz NEAHLBHSIQCURD-XNCJUZBTSA-N -1 0 351.103 2.735 10 5 FFBERM O=[N+]([O-])c1c([N-]c2ccc(Cl)cn2)ncnc1-n1nnc2ccccc21 ZINC000040647225 220914129 /nfs/dbraw/zinc/91/41/29/220914129.db2.gz OMEXKUFXEFTKNG-UHFFFAOYSA-N -1 0 368.744 2.911 10 5 FFBERM O=C([O-])c1c(I)ccc(Br)c1[N+](=O)[O-] ZINC000575693202 518250274 /nfs/dbraw/zinc/25/02/74/518250274.db2.gz XSKMRWIRKRLUPT-UHFFFAOYSA-N -1 0 371.912 2.660 10 5 FFBERM O=C([N-]S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1)[C@H]1C[C@@H]1C1CCCCC1 ZINC000174017469 729060577 /nfs/dbraw/zinc/06/05/77/729060577.db2.gz DUGNQFBNAVNKMM-CABCVRRESA-N -1 0 370.402 2.755 10 5 FFBERM O=C(Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1)c1c([O-])cc(F)cc1F ZINC000103201163 508301393 /nfs/dbraw/zinc/30/13/93/508301393.db2.gz RGVVXBJZZGRSIN-UHFFFAOYSA-N -1 0 361.264 2.616 10 5 FFBERM O=C([O-])[C@H]1C[C@@H](c2ccccc2)CN(C(=O)c2csc([N+](=O)[O-])c2)C1 ZINC000180325743 509869555 /nfs/dbraw/zinc/86/95/55/509869555.db2.gz PGPBVBIGXZYWHZ-OLZOCXBDSA-N -1 0 360.391 2.987 10 5 FFBERM Cc1nc(C=Cc2ccc([N+](=O)[O-])cc2Cl)[nH]c(=O)c1CCC(=O)[O-] ZINC000195503385 509197977 /nfs/dbraw/zinc/19/79/77/509197977.db2.gz QUMMVRFIGFUVIX-ZZXKWVIFSA-N -1 0 363.757 2.828 10 5 FFBERM CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000166087901 509594520 /nfs/dbraw/zinc/59/45/20/509594520.db2.gz NWROXQFMXMZREH-INIZCTEOSA-N -1 0 369.377 2.775 10 5 FFBERM O=C([O-])[C@H]1C[C@H](c2ccccc2)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000180334668 509874486 /nfs/dbraw/zinc/87/44/86/509874486.db2.gz SFXGPNJLPUEUSA-HOTGVXAUSA-N -1 0 354.362 2.925 10 5 FFBERM Cc1cc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCCCC2)ccc1[N+](=O)[O-] ZINC000174336494 729069451 /nfs/dbraw/zinc/06/94/51/729069451.db2.gz FCZAUXSLAPBQQT-LSDHHAIUSA-N -1 0 366.439 2.925 10 5 FFBERM O=C([O-])c1ccc(Br)c(I)c1[N+](=O)[O-] ZINC000575691710 518249579 /nfs/dbraw/zinc/24/95/79/518249579.db2.gz GGVAWIJSDXYMAK-UHFFFAOYSA-N -1 0 371.912 2.660 10 5 FFBERM CCOC(=O)CCc1c([O-])ccc2c(=O)c3cc(C(=O)OC)ccc3oc21 ZINC000143618215 508833194 /nfs/dbraw/zinc/83/31/94/508833194.db2.gz NGCJTHPHBBLCNZ-UHFFFAOYSA-N -1 0 370.357 2.934 10 5 FFBERM O=C(NC1(c2noc(C3CC3)n2)CCCC1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000182076805 510744391 /nfs/dbraw/zinc/74/43/91/510744391.db2.gz IDPKQEDHRWRWKO-UHFFFAOYSA-N -1 0 358.354 2.760 10 5 FFBERM O=[N+]([O-])c1ccc(F)cc1S(=O)(=O)[N-]c1cccc(-c2ncon2)c1 ZINC000195449698 510830154 /nfs/dbraw/zinc/83/01/54/510830154.db2.gz DHTQEWJWSMMJJZ-UHFFFAOYSA-N -1 0 364.314 2.585 10 5 FFBERM