smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2ccc3cccnc3c2c([O-])c2cc(S(=O)(=O)c3ccccc3)c3ccc[nH]c3c12 ZINC000008382574 562939029 /nfs/dbraw/zinc/93/90/29/562939029.db2.gz DJXQJVGPLRYJMF-UHFFFAOYSA-N -1 0 452.491 5.333 1 5 JKBFRM CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC[C@H](C(=O)[O-])C2)cc1[N+](=O)[O-] ZINC000013863835 563003640 /nfs/dbraw/zinc/00/36/40/563003640.db2.gz MRWGXKWDMVKCMX-KSEUIEODSA-N -1 0 454.548 5.206 1 5 JKBFRM CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1[N+](=O)[O-] ZINC000013863834 563003656 /nfs/dbraw/zinc/00/36/56/563003656.db2.gz MRWGXKWDMVKCMX-NCUBBLFSSA-N -1 0 454.548 5.206 1 5 JKBFRM CC1(C)CCC(C)(C)c2c1cc(C(=O)c1ccc(C(=O)[O-])cc1)c(OCC(F)F)c2[N+](=O)[O-] ZINC000013979962 563005115 /nfs/dbraw/zinc/00/51/15/563005115.db2.gz TZTZIUIOWUARPA-UHFFFAOYSA-N -1 0 461.461 5.517 1 5 JKBFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(ccn2Cc2cccc([N+](=O)[O-])c2C(=O)[O-])c1 ZINC000027419885 563043680 /nfs/dbraw/zinc/04/36/80/563043680.db2.gz WHYBIAYORHDUQP-UHFFFAOYSA-N -1 0 483.528 5.268 1 5 JKBFRM CCN(CC)c1ccc2nc3c4ccc(OCCCC(=O)[O-])cc4c(=O)c(Br)c-3oc2c1 ZINC000029123203 563094180 /nfs/dbraw/zinc/09/41/80/563094180.db2.gz ZARFXICVDWFOON-UHFFFAOYSA-N -1 0 499.361 5.298 1 5 JKBFRM Cc1cc(C(=O)c2ccc(Cl)cc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c1[O-] ZINC000029239416 563099309 /nfs/dbraw/zinc/09/93/09/563099309.db2.gz GRJXLLYMIPOUNB-UHFFFAOYSA-N -1 0 489.709 5.508 1 5 JKBFRM O=C([O-])c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3cc4ccccc4cc3c2=O)cc1 ZINC000058574840 563207537 /nfs/dbraw/zinc/20/75/37/563207537.db2.gz ZEEHOJSQWZGUDC-MDWZMJQESA-N -1 0 463.449 5.316 1 5 JKBFRM Cc1ccc(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c3cncs3)O2)c([N+](=O)[O-])c1 ZINC000003777114 562927699 /nfs/dbraw/zinc/92/76/99/562927699.db2.gz AEMOPCLSCUUOFI-IVWCHCLBSA-N -1 0 476.551 5.059 1 5 JKBFRM CCCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccccc1[N+](=O)[O-] ZINC000013831923 562999468 /nfs/dbraw/zinc/99/94/68/562999468.db2.gz UHDJSOGDIFLFON-XMHGGMMESA-N -1 0 453.564 5.735 1 5 JKBFRM Cc1ccc(SC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1 ZINC000027754298 563051331 /nfs/dbraw/zinc/05/13/31/563051331.db2.gz KBYHRISSWBEZAH-NWCMJKHSSA-N -1 0 486.590 5.710 1 5 JKBFRM CCCCCOc1ccc(C[C@H](NC(=O)c2c3ccccc3nc3ccccc32)C(=O)[O-])cc1 ZINC000027851548 563051884 /nfs/dbraw/zinc/05/18/84/563051884.db2.gz XYHGGRIIHGTMBD-VWLOTQADSA-N -1 0 456.542 5.383 1 5 JKBFRM O=C(Nc1ccc(Oc2ccc(SC(F)(F)F)cc2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000029216889 563098688 /nfs/dbraw/zinc/09/86/88/563098688.db2.gz KAIHFYCUGVHYLV-UHFFFAOYSA-N -1 0 484.839 6.610 1 5 JKBFRM Cc1cc(C(=O)c2ccc(Cl)cc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1[O-] ZINC000029239420 563099332 /nfs/dbraw/zinc/09/93/32/563099332.db2.gz XMDJSVIJEROJSP-UHFFFAOYSA-N -1 0 478.810 5.764 1 5 JKBFRM Cc1cc(C(=O)c2ccc(Cl)c(Cl)c2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1[O-] ZINC000029242305 563099440 /nfs/dbraw/zinc/09/94/40/563099440.db2.gz QSBBICBLFIWYOC-UHFFFAOYSA-N -1 0 479.703 6.052 1 5 JKBFRM CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000040565464 563145578 /nfs/dbraw/zinc/14/55/78/563145578.db2.gz DCNDLZGFWHZEHL-ZRMCUCBQSA-N -1 0 474.623 5.930 1 5 JKBFRM O=C([O-])c1ccc(NC(=O)c2cccc(Cc3ccc(F)cc3)c2)c(Cc2cccc([N+](=O)[O-])c2)c1 ZINC000045498204 563196234 /nfs/dbraw/zinc/19/62/34/563196234.db2.gz WAYUEKAYHDKKPU-UHFFFAOYSA-N -1 0 484.483 5.866 1 5 JKBFRM C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCCCC(=O)[O-] ZINC000096094939 717140942 /nfs/dbraw/zinc/14/09/42/717140942.db2.gz ULCCGBCYWCYNIC-QFIPXVFZSA-O -1 0 458.660 5.405 1 5 in-vitro JKBFRM C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCCCC(=O)[O-] ZINC000096094938 717141020 /nfs/dbraw/zinc/14/10/20/717141020.db2.gz ULCCGBCYWCYNIC-JOCHJYFZSA-O -1 0 458.660 5.405 1 5 in-vitro JKBFRM CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(Oc2ccc(C(=O)[O-])cc2)ccc1[N+](=O)[O-] ZINC000003819469 562929252 /nfs/dbraw/zinc/92/92/52/562929252.db2.gz GXGODOFIHUMDRB-NIJIEXERSA-N -1 0 470.522 5.501 1 5 JKBFRM Cc1ccc(SC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1 ZINC000027754306 563051314 /nfs/dbraw/zinc/05/13/14/563051314.db2.gz KBYHRISSWBEZAH-DBIZQGMDSA-N -1 0 486.590 5.710 1 5 JKBFRM CCCCc1nc2cc3ccccc3cc2c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000028757130 563077860 /nfs/dbraw/zinc/07/78/60/563077860.db2.gz AZRVZCUDKUWNBE-UHFFFAOYSA-N -1 0 462.549 6.306 1 5 JKBFRM CCN(CC)c1cc(C)c2nc3c4cc(OCCCC(=O)[O-])ccc4c(=O)cc-3sc2c1 ZINC000029123238 563094175 /nfs/dbraw/zinc/09/41/75/563094175.db2.gz UKHCUGXFOTUWJQ-UHFFFAOYSA-N -1 0 450.560 5.313 1 5 JKBFRM Cc1cc(C(=O)c2ccc(Cl)cc2)c(C)c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1[O-] ZINC000029229032 563098939 /nfs/dbraw/zinc/09/89/39/563098939.db2.gz ICSWVUKMMWNMCE-UHFFFAOYSA-N -1 0 459.285 5.707 1 5 JKBFRM Cc1cccc(C(=O)O[C@H](C)c2cccc3nc4c(cccc4C(=O)[O-])nc32)c1OCc1ccccc1 ZINC000029414474 563103590 /nfs/dbraw/zinc/10/35/90/563103590.db2.gz OXRHQJLPMGIUBZ-LJQANCHMSA-N -1 0 492.531 6.287 1 5 JKBFRM Cc1ccc(OCc2ccccc2)c(C(=O)O[C@H](C)c2cccc3nc4c(cccc4C(=O)[O-])nc32)c1 ZINC000029466176 563104106 /nfs/dbraw/zinc/10/41/06/563104106.db2.gz COBSTMKMPXHMAZ-LJQANCHMSA-N -1 0 492.531 6.287 1 5 JKBFRM Cc1ccc(C(=O)O[C@H](C)c2cccc3nc4c(cccc4C(=O)[O-])nc32)c(OCc2ccccc2)c1 ZINC000029466170 563104128 /nfs/dbraw/zinc/10/41/28/563104128.db2.gz URERXLFRRBZDRF-LJQANCHMSA-N -1 0 492.531 6.287 1 5 JKBFRM Cc1ccc(C(=O)O[C@@H](C)c2cccc3nc4c(cccc4C(=O)[O-])nc32)c(OCc2ccccc2)c1 ZINC000029466173 563104154 /nfs/dbraw/zinc/10/41/54/563104154.db2.gz URERXLFRRBZDRF-IBGZPJMESA-N -1 0 492.531 6.287 1 5 JKBFRM O=[N+]([O-])c1cccnc1Sc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000033875186 563111156 /nfs/dbraw/zinc/11/11/56/563111156.db2.gz QKOJFLGMDDOMLK-UHFFFAOYSA-N -1 0 456.332 5.249 1 5 JKBFRM O=c1c2ccccc2c2cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc2n1Cc1ccccc1 ZINC000049069108 563201053 /nfs/dbraw/zinc/20/10/53/563201053.db2.gz LVYIWNZBMSMPSL-UHFFFAOYSA-N -1 0 451.366 5.515 1 5 JKBFRM CCc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nnn[n-]2)c2ccccc2n1 ZINC000013742169 562987209 /nfs/dbraw/zinc/98/72/09/562987209.db2.gz GDFGNZJGLCDDQX-UHFFFAOYSA-N -1 0 459.509 5.223 1 5 JKBFRM O=C([O-])[C@@H](O)CC(=O)c1cc(O)ccc1NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 ZINC000028713667 563077418 /nfs/dbraw/zinc/07/74/18/563077418.db2.gz AVTNVZZTBGAZSU-SANMLTNESA-N -1 0 495.531 5.269 1 5 JKBFRM Cc1cc(C(=O)c2ccc(Br)cc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1[O-] ZINC000029242382 563099349 /nfs/dbraw/zinc/09/93/49/563099349.db2.gz OBYYFXGOJAJTRF-UHFFFAOYSA-N -1 0 489.709 5.508 1 5 JKBFRM Cc1ccc(OCc2ccccc2)c(C(=O)O[C@@H](C)c2cccc3nc4c(cccc4C(=O)[O-])nc32)c1 ZINC000029466179 563104125 /nfs/dbraw/zinc/10/41/25/563104125.db2.gz COBSTMKMPXHMAZ-IBGZPJMESA-N -1 0 492.531 6.287 1 5 JKBFRM CCCOc1c(C(F)(F)F)cc([N+](=O)[O-])c([N-]c2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-] ZINC000031458343 563108122 /nfs/dbraw/zinc/10/81/22/563108122.db2.gz JKACQCORJBEAJE-UHFFFAOYSA-N -1 0 488.728 6.121 1 5 JKBFRM O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000040936755 563158151 /nfs/dbraw/zinc/15/81/51/563158151.db2.gz OZXOIUUUECWILZ-UHFFFAOYSA-N -1 0 464.827 6.494 1 5 JKBFRM CC(C)c1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)[O-])cc3)c(=O)c2c1 ZINC000058568383 563207458 /nfs/dbraw/zinc/20/74/58/563207458.db2.gz RSEIKVGGJZGPNC-AWNIVKPZSA-N -1 0 455.470 5.286 1 5 JKBFRM CCCc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)[O-])cc3)c(=O)c2c1 ZINC000058568671 563207471 /nfs/dbraw/zinc/20/74/71/563207471.db2.gz IDZNQQYUSYPESR-RIYZIHGNSA-N -1 0 455.470 5.115 1 5 JKBFRM O=C([O-])c1ccc(-n2c(=O)c3cc(Cl)cc(Cl)c3nc2/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000058575394 563207607 /nfs/dbraw/zinc/20/76/07/563207607.db2.gz KQPYNSZSDXTKLG-RUDMXATFSA-N -1 0 482.279 5.469 1 5 JKBFRM O=C(CCc1ccccc1)c1c(O)c(Cc2ccccc2O)c(=O)c2c([O-])c3ccccc3oc1-2 ZINC000013307982 291601622 /nfs/dbraw/zinc/60/16/22/291601622.db2.gz NIFSYUFGZVWGGD-UHFFFAOYSA-N -1 0 466.489 5.469 1 5 biogenic,in-vitro JKBFRM O=C(Nc1c2ccccc2ccc1C([O-])(C(F)(F)F)C(F)(F)F)c1cccc([N+](=O)[O-])c1 ZINC000013489812 562968914 /nfs/dbraw/zinc/96/89/14/562968914.db2.gz HOIHZGNFCAITAJ-UHFFFAOYSA-N -1 0 458.314 5.313 1 5 JKBFRM CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)[O-])CC2)cc1[N+](=O)[O-] ZINC000013863833 563003666 /nfs/dbraw/zinc/00/36/66/563003666.db2.gz YJOIYUZQCBNKOU-CSKARUKUSA-N -1 0 454.548 5.206 1 5 JKBFRM O=[N+]([O-])c1ccc(/C=C/S(=O)(=O)[N-]c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 ZINC000026935621 563037420 /nfs/dbraw/zinc/03/74/20/563037420.db2.gz IZXUUZALWPDAHH-FOCLMDBBSA-N -1 0 463.540 5.798 1 5 JKBFRM Cc1cccc(C(=O)O[C@@H](C)c2cccc3nc4c(cccc4C(=O)[O-])nc32)c1OCc1ccccc1 ZINC000029414477 563103578 /nfs/dbraw/zinc/10/35/78/563103578.db2.gz OXRHQJLPMGIUBZ-IBGZPJMESA-N -1 0 492.531 6.287 1 5 JKBFRM O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1[N-]c1ncc(Cl)cc1Br ZINC000031458305 563108053 /nfs/dbraw/zinc/10/80/53/563108053.db2.gz BSGXLXPIDJUGDM-UHFFFAOYSA-N -1 0 475.992 5.730 1 5 JKBFRM CSc1c(C(F)(F)F)cc([N+](=O)[O-])c([N-]c2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-] ZINC000031458361 563108098 /nfs/dbraw/zinc/10/80/98/563108098.db2.gz WYINKYXDUMTESU-UHFFFAOYSA-N -1 0 476.742 6.055 1 5 JKBFRM Cc1ccc(SC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 ZINC000036242464 563124832 /nfs/dbraw/zinc/12/48/32/563124832.db2.gz KBYHRISSWBEZAH-PMPBWVOASA-N -1 0 486.590 5.710 1 5 JKBFRM O=C([O-])c1ccc([N+](=O)[O-])cc1NCc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000027100866 563039930 /nfs/dbraw/zinc/03/99/30/563039930.db2.gz HMZYRLHWICHTKH-UHFFFAOYSA-N -1 0 460.273 5.464 1 5 in-vivo JKBFRM CC1(C)CCC(C)(C)c2cc3c(cc21)N=C(c1ccc(C(=O)[O-])cc1)c1cc([N+](=O)[O-])ccc1N3 ZINC000027420166 563043783 /nfs/dbraw/zinc/04/37/83/563043783.db2.gz PIVDKRSORAYJEZ-UHFFFAOYSA-N -1 0 469.541 6.868 1 5 JKBFRM CCN(CC)c1ccc2nc3c4cc(OCCCC(=O)[O-])ccc4c(=O)c(Br)c-3oc2c1 ZINC000029123237 563094167 /nfs/dbraw/zinc/09/41/67/563094167.db2.gz BNLXNEPIPVSFGG-UHFFFAOYSA-N -1 0 499.361 5.298 1 5 JKBFRM CCOc1c(C(F)(F)F)cc([N+](=O)[O-])c([N-]c2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-] ZINC000031458337 563108114 /nfs/dbraw/zinc/10/81/14/563108114.db2.gz AKKYNUXEVHQREW-UHFFFAOYSA-N -1 0 474.701 5.731 1 5 JKBFRM COc1ccc(Nc2cc3c(c([N+](=O)[O-])c2C(C)C)C[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)[O-])C3)cc1 ZINC000040873705 563151776 /nfs/dbraw/zinc/15/17/76/563151776.db2.gz PNQCFDBKKZZNNE-GDKKVTFASA-N -1 0 466.578 6.466 1 5 JKBFRM O=c1c2ccccc2c2cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc2n1CC1CCCCC1 ZINC000049113017 563202600 /nfs/dbraw/zinc/20/26/00/563202600.db2.gz TZZTZBGSLYSHGY-UHFFFAOYSA-N -1 0 457.414 6.047 1 5 JKBFRM C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC(=O)[O-] ZINC000096094933 717140941 /nfs/dbraw/zinc/14/09/41/717140941.db2.gz CYPBWZKNUDFJJE-XSAUMEDDSA-O -1 0 456.644 5.181 1 5 in-vitro JKBFRM O=C([O-])[C@H](Cc1ccccc1)N(Cc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Cl)cc1Cl ZINC000001491955 562920387 /nfs/dbraw/zinc/92/03/87/562920387.db2.gz KVWJBZIAQJUWOO-NRFANRHFSA-N -1 0 473.312 5.240 1 5 JKBFRM O=c1c2ccc(Cl)cc2oc2c(CNc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)cccc12 ZINC000005579227 562934174 /nfs/dbraw/zinc/93/41/74/562934174.db2.gz CHQPFVHWSKGZMX-UHFFFAOYSA-N -1 0 497.985 5.469 1 5 JKBFRM CCCCc1ncc(/C=C(\Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])n1Cc1ccccc1Cl ZINC000013728137 562985072 /nfs/dbraw/zinc/98/50/72/562985072.db2.gz RVIZMQOKPPHJHF-XMHGGMMESA-N -1 0 453.926 5.546 1 5 JKBFRM O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000029214203 563098718 /nfs/dbraw/zinc/09/87/18/563098718.db2.gz AIVPHYGBDQSZFN-UHFFFAOYSA-N -1 0 452.772 6.017 1 5 JKBFRM Cc1cc(C(=O)c2ccc(Cl)cc2Cl)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1[O-] ZINC000029242299 563099370 /nfs/dbraw/zinc/09/93/70/563099370.db2.gz OAOAELNEBDREPB-UHFFFAOYSA-N -1 0 479.703 6.052 1 5 JKBFRM C[C@H](OC(=O)c1c(Cl)cc(Cl)cc1Cl)c1cccc2nc3c(cccc3C(=O)[O-])nc21 ZINC000029470534 563104538 /nfs/dbraw/zinc/10/45/38/563104538.db2.gz KNJUJRXKNRBBEE-JTQLQIEISA-N -1 0 475.715 6.359 1 5 JKBFRM O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1[N-]c1nc(Cl)c(C(F)(F)F)cc1Cl ZINC000031458321 563108040 /nfs/dbraw/zinc/10/80/40/563108040.db2.gz KONQHUIVKIAMNI-UHFFFAOYSA-N -1 0 499.538 6.639 1 5 JKBFRM O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1[N-]c1ncc(Br)cc1Cl ZINC000031458316 563108070 /nfs/dbraw/zinc/10/80/70/563108070.db2.gz YGEASRXGXQKDOX-UHFFFAOYSA-N -1 0 475.992 5.730 1 5 JKBFRM CNc1nc([N-]c2c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c2[N+](=O)[O-])c(Cl)cc1C(F)(F)F ZINC000031501456 563108402 /nfs/dbraw/zinc/10/84/02/563108402.db2.gz JYRXIDDMOJYCNX-UHFFFAOYSA-N -1 0 494.135 6.028 1 5 JKBFRM Cc1ccc(SC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 ZINC000036242469 563124852 /nfs/dbraw/zinc/12/48/52/563124852.db2.gz KBYHRISSWBEZAH-FYFQDWPSSA-N -1 0 486.590 5.710 1 5 JKBFRM COc1ccccc1Nc1cc2c(c([N+](=O)[O-])c1C(C)C)C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)[O-])C2 ZINC000040865279 563150827 /nfs/dbraw/zinc/15/08/27/563150827.db2.gz HLEWREVXVITGAE-GDKKVTFASA-N -1 0 466.578 6.466 1 5 JKBFRM CCCCN(CCCC)c1ccc(CCc2ccc(Nc3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2)cc1 ZINC000040934325 563157444 /nfs/dbraw/zinc/15/74/44/563157444.db2.gz HCJKXFCNXUTTTB-UHFFFAOYSA-N -1 0 489.616 7.228 1 5 JKBFRM O=C([O-])c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccs4)cc3c2=O)cc1 ZINC000058568764 563207456 /nfs/dbraw/zinc/20/74/56/563207456.db2.gz BOXNUIJOBFSQPT-AWNIVKPZSA-N -1 0 495.516 5.891 1 5 JKBFRM C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC(=O)[O-] ZINC000096094932 717141023 /nfs/dbraw/zinc/14/10/23/717141023.db2.gz CYPBWZKNUDFJJE-QATSOJGNSA-O -1 0 456.644 5.181 1 5 in-vitro JKBFRM CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(Oc2cccc(C(=O)[O-])c2)ccc1[N+](=O)[O-] ZINC000013553383 562973353 /nfs/dbraw/zinc/97/33/53/562973353.db2.gz LIFWISYGLPHFFF-NIJIEXERSA-N -1 0 470.522 5.501 1 5 JKBFRM CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-] ZINC000013560031 562975219 /nfs/dbraw/zinc/97/52/19/562975219.db2.gz KABAOQTUOKQXLD-UHFFFAOYSA-N -1 0 491.353 5.237 1 5 JKBFRM COc1cc(C(=O)[O-])ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc([N+](=O)[O-])cc12 ZINC000013588145 562977434 /nfs/dbraw/zinc/97/74/34/562977434.db2.gz XKTFIRAURSDPJW-UHFFFAOYSA-N -1 0 492.531 6.485 1 5 JKBFRM O=C([O-])c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C/C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000013761296 562989903 /nfs/dbraw/zinc/98/99/03/562989903.db2.gz KAYDKEOATDFKIT-DUXPYHPUSA-N -1 0 454.653 5.386 1 5 JKBFRM C[C@@H](OC(=O)c1c(Cl)cc(Cl)cc1Cl)c1cccc2nc3c(cccc3C(=O)[O-])nc21 ZINC000029470530 563104570 /nfs/dbraw/zinc/10/45/70/563104570.db2.gz KNJUJRXKNRBBEE-SNVBAGLBSA-N -1 0 475.715 6.359 1 5 JKBFRM O=C([O-])c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cc3c2=O)cc1 ZINC000058574838 563207553 /nfs/dbraw/zinc/20/75/53/563207553.db2.gz KGHVTRAMVPYKQZ-CXUHLZMHSA-N -1 0 489.487 5.830 1 5 JKBFRM O=C([O-])c1ccc(-n2c(=O)c3cc(Cl)cc(Cl)c3nc2/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000058583779 563207924 /nfs/dbraw/zinc/20/79/24/563207924.db2.gz JFFQDELRJWFZIL-XCVCLJGOSA-N -1 0 482.279 5.469 1 5 JKBFRM