smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC2)[nH]c3=O)cc1 ZINC000001324649 194085653 /nfs/dbraw/zinc/08/56/53/194085653.db2.gz GYSZQVJGFSOADT-UHFFFAOYSA-N 0 0 473.493 2.799 40 5 JFBBRN O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1 ZINC000001324823 194085920 /nfs/dbraw/zinc/08/59/20/194085920.db2.gz GIEWCZAEZLNXNM-UHFFFAOYSA-N 0 0 477.456 2.630 40 5 JFBBRN Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC2)[nH]c3=O)cc1 ZINC000001324647 194085925 /nfs/dbraw/zinc/08/59/25/194085925.db2.gz YEEQGEGYNXQACD-UHFFFAOYSA-N 0 0 473.493 2.799 40 5 JFBBRN CCOC(=O)C(=Cc1ccc([N+](=O)[O-])c(C=C(C(=O)OCC)C(=O)OCC)c1)C(=O)OCC ZINC000004265813 194386810 /nfs/dbraw/zinc/38/68/10/194386810.db2.gz XESCJGKLNRLALE-UHFFFAOYSA-N 0 0 463.439 2.614 40 5 JFBBRN CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3cccc(Cl)c3C)c(O)c12 ZINC000059416519 195399484 /nfs/dbraw/zinc/39/94/84/195399484.db2.gz RRXAHMIHFBDELV-WMZOPIPTSA-N 0 0 456.842 2.854 40 5 JFBBRN COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1cccc(C)c1)S(C)(=O)=O ZINC000224831283 195463448 /nfs/dbraw/zinc/46/34/48/195463448.db2.gz KVUHVGCZVPDQKG-UHFFFAOYSA-N 0 0 465.528 2.653 40 5 JFBBRN C[C@H](c1ccccc1)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](C)O[C@H](C)[C@H]32)C1=O ZINC000102783566 130300251 /nfs/dbraw/zinc/30/02/51/130300251.db2.gz LILWEPVXLOLOAV-AALPTXLVSA-N 0 0 478.505 2.959 40 5 JFBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(F)cc3)[nH]c(=O)c21 ZINC000040399718 526082528 /nfs/dbraw/zinc/08/25/28/526082528.db2.gz LFQRBPNGIYQNBR-AWEZNQCLSA-N 0 0 452.402 2.934 40 5 JFBBRN O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]1[C@H]1CCCN12 ZINC000033695204 527089213 /nfs/dbraw/zinc/08/92/13/527089213.db2.gz VMJHPBIYEYZNKD-BZDHPDOMSA-N 0 0 452.854 2.679 40 5 JFBBRN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCN1[C@@]21C(=O)Nc2c1cc(Cl)cc2C ZINC000009109611 554898094 /nfs/dbraw/zinc/89/80/94/554898094.db2.gz VPOUDYAYYVYREA-SYSFZUQMSA-N 0 0 496.907 2.996 40 5 JFBBRN O=C(Cn1cc(/C=C2/NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c2ccccc21)N1CCOCC1 ZINC000009260782 555035712 /nfs/dbraw/zinc/03/57/12/555035712.db2.gz YSGVLGWVNZQXNL-FYJGNVAPSA-N 0 0 489.488 2.501 40 5 JFBBRN O=C(c1ccccc1[N+](=O)[O-])N1CCC(c2nc3c(nnn3Cc3cccc(F)c3)c(=O)[nH]2)CC1 ZINC000013565519 555502004 /nfs/dbraw/zinc/50/20/04/555502004.db2.gz FAXOUJZCNLXNHJ-UHFFFAOYSA-N 0 0 477.456 2.630 40 5 JFBBRN Cc1c(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000019856468 555515661 /nfs/dbraw/zinc/51/56/61/555515661.db2.gz SCQKOEKXQYBCON-UHFFFAOYSA-N 0 0 489.291 2.913 40 5 JFBBRN O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000010040230 555604976 /nfs/dbraw/zinc/60/49/76/555604976.db2.gz DYIQCNDSSOUHAI-UHFFFAOYSA-N 0 0 477.473 2.905 40 5 JFBBRN O=C(CNC(=O)C(c1ccccc1)c1ccccc1)NCC(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000010041231 555605621 /nfs/dbraw/zinc/60/56/21/555605621.db2.gz MMDMPUGQPQNDIN-UHFFFAOYSA-N 0 0 461.474 2.703 40 5 JFBBRN O=C(CNC(=O)c1ccccc1)NCC(=O)OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000010041463 555605910 /nfs/dbraw/zinc/60/59/10/555605910.db2.gz ITCWGBCXOKPNAZ-UHFFFAOYSA-N 0 0 463.446 2.977 40 5 JFBBRN O=C(CNC(=O)c1cccs1)NCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000010042400 555606728 /nfs/dbraw/zinc/60/67/28/555606728.db2.gz MAAAVORHPQRDRO-QFIPXVFZSA-N 0 0 481.486 2.670 40 5 JFBBRN O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 ZINC000010042424 555606804 /nfs/dbraw/zinc/60/68/04/555606804.db2.gz KZBNSERFTJVKOZ-UHFFFAOYSA-N 0 0 499.501 2.525 40 5 JFBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(C)(=O)=O ZINC000010315351 555682348 /nfs/dbraw/zinc/68/23/48/555682348.db2.gz QCJMXRRBBYPDEZ-UHFFFAOYSA-N 0 0 480.974 2.980 40 5 JFBBRN NC(=O)c1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000020239129 555733102 /nfs/dbraw/zinc/73/31/02/555733102.db2.gz FXKRWRJAALPJCJ-UHFFFAOYSA-N 0 0 454.464 2.528 40 5 JFBBRN NC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000020452013 555791162 /nfs/dbraw/zinc/79/11/62/555791162.db2.gz JNUGRHLWFOLECV-UHFFFAOYSA-N 0 0 454.464 2.528 40 5 JFBBRN O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000020528992 555793775 /nfs/dbraw/zinc/79/37/75/555793775.db2.gz IXDIWIAGNDJKMJ-UHFFFAOYSA-N 0 0 451.468 2.850 40 5 JFBBRN C=C/C=C/OCC(=O)/N=c1\c(C(=O)OCC)cc2c(nc3c(C)cccn3c2=O)n1C(C)C ZINC000013029515 556223932 /nfs/dbraw/zinc/22/39/32/556223932.db2.gz KDLMWHAKLACWOL-FPHPFGGXSA-N 0 0 450.495 2.859 40 5 JFBBRN COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000057327933 569598857 /nfs/dbraw/zinc/59/88/57/569598857.db2.gz GUNUPYGKSRYXNS-UHFFFAOYSA-N 0 0 458.496 2.653 40 5 JFBBRN Cc1cccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1 ZINC000033760589 569633857 /nfs/dbraw/zinc/63/38/57/569633857.db2.gz ARLQYRWQLNPZOU-UHFFFAOYSA-N 0 0 469.567 2.577 40 5 JFBBRN CCc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 ZINC000035224827 569678422 /nfs/dbraw/zinc/67/84/22/569678422.db2.gz KEBBRFBCGHWJCA-UHFFFAOYSA-N 0 0 454.527 2.721 40 5 JFBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@H]2C1=O ZINC000035855327 569716876 /nfs/dbraw/zinc/71/68/76/569716876.db2.gz USCULKINFPUYRF-WCGJNUNOSA-N 0 0 496.907 2.996 40 5 JFBBRN CCS(=O)(=O)[C@@](Br)(I)[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000096521110 569740664 /nfs/dbraw/zinc/74/06/64/569740664.db2.gz OIQQQLDMAWVEDW-UWVGGRQHSA-N 0 0 464.075 2.547 40 5 JFBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(F)cc3)N3CCC[C@@H]23)C1O ZINC000036322387 569763351 /nfs/dbraw/zinc/76/33/51/569763351.db2.gz MAJKJAPXJXDIHT-OBZTUIKSSA-N 0 0 453.426 2.578 40 5 JFBBRN O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]1[C@H]1CCCN12 ZINC000101091419 569782166 /nfs/dbraw/zinc/78/21/66/569782166.db2.gz UBKHXCURLBAGHX-BZDHPDOMSA-N 0 0 497.305 2.789 40 5 JFBBRN COCCN1C(=O)[C@@H]2[C@H]3C=C(C)c4ccccc4N3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000101479690 569799090 /nfs/dbraw/zinc/79/90/90/569799090.db2.gz ZNGPEONHMCJKKE-YUMYIRISSA-N 0 0 461.474 2.699 40 5 JFBBRN Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4C[C@@H](C)C[C@H](C)C4)[nH]c(=O)c32)cc1[N+](=O)[O-] ZINC000040388638 569824464 /nfs/dbraw/zinc/82/44/64/569824464.db2.gz KMQAIFOVOBWNFB-SLEUVZQESA-N 0 0 454.487 2.533 40 5 JFBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3C[C@H](C)C[C@H](C)C3)[nH]c(=O)c21 ZINC000040388716 569824676 /nfs/dbraw/zinc/82/46/76/569824676.db2.gz MYMNLYOUHPIQMY-ZOWXZIJZSA-N 0 0 454.487 2.533 40 5 JFBBRN CCOC(=O)c1c(C)n[nH]c1-n1ccc2nc3ccn(Cc4ccc(OC)cc4)c(=O)c3cc2c1=O ZINC000040399114 569826243 /nfs/dbraw/zinc/82/62/43/569826243.db2.gz HMKCRWLIUNVWBE-UHFFFAOYSA-N 0 0 485.500 2.966 40 5 JFBBRN CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3ccc(Br)cc3)c(O)c12 ZINC000103769424 569837851 /nfs/dbraw/zinc/83/78/51/569837851.db2.gz LENFKXNPPHIGIG-NVXWUHKLSA-N 0 0 487.266 2.655 40 5 JFBBRN CC(=O)c1nn(-c2ccccc2[N+](=O)[O-])c2c(O)n(-c3ccc(Br)cc3)c(O)c12 ZINC000103769285 569837958 /nfs/dbraw/zinc/83/79/58/569837958.db2.gz SHKRMXJKOINHHR-WBVHZDCISA-N 0 0 457.240 2.681 40 5 JFBBRN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCN1[C@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000104026488 569840031 /nfs/dbraw/zinc/84/00/31/569840031.db2.gz CONYIHALNVAMEH-BKJGLDIHSA-N 0 0 496.907 2.996 40 5 JFBBRN O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000169687426 569871345 /nfs/dbraw/zinc/87/13/45/569871345.db2.gz LKVDQJQXVPBMDS-FWRLEMQZSA-N 0 0 474.469 2.739 40 5 JFBBRN COc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000214298337 569876529 /nfs/dbraw/zinc/87/65/29/569876529.db2.gz ZLDZTDVVSJFSSF-WOJGMQOQSA-N 0 0 473.463 2.759 40 5 JFBBRN COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)c1 ZINC000223324849 569907563 /nfs/dbraw/zinc/90/75/63/569907563.db2.gz IONPERKVSWKZDE-CQSZACIVSA-N 0 0 451.501 2.564 40 5 JFBBRN CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223704705 569920513 /nfs/dbraw/zinc/92/05/13/569920513.db2.gz JTQXGJIYHCTIAX-OAHLLOKOSA-N 0 0 496.973 2.568 40 5 JFBBRN CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224120746 569933814 /nfs/dbraw/zinc/93/38/14/569933814.db2.gz AYJRVHQABPWDGQ-HXUWFJFHSA-N 0 0 490.582 2.613 40 5 JFBBRN CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000224588288 569949668 /nfs/dbraw/zinc/94/96/68/569949668.db2.gz PSOULTXEHRVNQT-IBGZPJMESA-N 0 0 459.499 2.934 40 5 JFBBRN COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1ccccc1Cl)S(C)(=O)=O ZINC000224831101 569959503 /nfs/dbraw/zinc/95/95/03/569959503.db2.gz OWDUZBDHETZEHF-UHFFFAOYSA-N 0 0 485.946 2.998 40 5 JFBBRN Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O ZINC000225010286 569968980 /nfs/dbraw/zinc/96/89/80/569968980.db2.gz XFVGMAOIUGRUBX-INIZCTEOSA-N 0 0 462.528 2.533 40 5 JFBBRN CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225012425 569969087 /nfs/dbraw/zinc/96/90/87/569969087.db2.gz LKJNNEIJOSBEDX-IBGZPJMESA-N 0 0 492.554 2.623 40 5 JFBBRN CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000225012324 569969098 /nfs/dbraw/zinc/96/90/98/569969098.db2.gz WSJLVSMKWILWJA-FQEVSTJZSA-N 0 0 476.555 2.923 40 5 JFBBRN CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225012223 569969105 /nfs/dbraw/zinc/96/91/05/569969105.db2.gz LBCWDAZUJQXUHY-FQEVSTJZSA-N 0 0 462.528 2.615 40 5 JFBBRN CC(C)CSc1nnc(NC(=O)[C@@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1 ZINC000225082699 569973891 /nfs/dbraw/zinc/97/38/91/569973891.db2.gz PDXZKFVKBVENHF-LLVKDONJSA-N 0 0 459.575 2.988 40 5 JFBBRN CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225086733 569974031 /nfs/dbraw/zinc/97/40/31/569974031.db2.gz OFFRBCGNEXYFFH-OAQYLSRUSA-N 0 0 490.582 2.694 40 5 JFBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)c1 ZINC000408653288 569995455 /nfs/dbraw/zinc/99/54/55/569995455.db2.gz DZBDJWPBEIZMRS-QZTJIDSGSA-N 0 0 479.445 2.855 40 5 JFBBRN O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000408659148 569999388 /nfs/dbraw/zinc/99/93/88/569999388.db2.gz VRYMGGFKVMQDEN-KDURUIRLSA-N 0 0 480.433 2.918 40 5 JFBBRN CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)CC2=O)cc1 ZINC000408659848 569999815 /nfs/dbraw/zinc/99/98/15/569999815.db2.gz SVDNHYZUXVBCMV-MRXNPFEDSA-N 0 0 469.450 2.696 40 5 JFBBRN 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40 5 JFBBRN O=C(CSCc1cccc([N+](=O)[O-])c1)NCCNC(=O)CSCc1cccc([N+](=O)[O-])c1 ZINC000408723894 570027610 /nfs/dbraw/zinc/02/76/10/570027610.db2.gz ZORJQQXJUBVCPE-UHFFFAOYSA-N 0 0 478.552 2.902 40 5 JFBBRN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3ccc(O)c(OC)c3)sc2=N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000408731838 570029330 /nfs/dbraw/zinc/02/93/30/570029330.db2.gz NFXJONGCROYQCF-XQJRBFNUSA-N 0 0 495.513 2.530 40 5 JFBBRN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cccc([N+](=O)[O-])c3)sc2=N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000408732570 570029543 /nfs/dbraw/zinc/02/95/43/570029543.db2.gz RXMQJANOVQDYSM-OLROSQPISA-N 0 0 494.485 2.724 40 5 JFBBRN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)sc2=N[C@H]1c1ccc(O)c(OC)c1 ZINC000408732746 570029558 /nfs/dbraw/zinc/02/95/58/570029558.db2.gz YGDZJGYQVVFZEV-RZXXJPOTSA-N 0 0 495.513 2.530 40 5 JFBBRN O=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000408847570 570054860 /nfs/dbraw/zinc/05/48/60/570054860.db2.gz NOEMNMAUOUIBHX-QGZVFWFLSA-N 0 0 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COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1ccccc1C)S(C)(=O)=O ZINC000224831421 569959494 /nfs/dbraw/zinc/95/94/94/569959494.db2.gz FJDVSFNIIBLEPM-UHFFFAOYSA-N 0 0 465.528 2.653 40 5 JFBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(C)(=O)=O ZINC000224867452 569960890 /nfs/dbraw/zinc/96/08/90/569960890.db2.gz LJMSNMUDALDLGZ-UHFFFAOYSA-N 0 0 463.390 2.907 40 5 JFBBRN COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(C)(=O)=O ZINC000225063688 569972865 /nfs/dbraw/zinc/97/28/65/569972865.db2.gz XTOILLRFXKVECV-UHFFFAOYSA-N 0 0 494.551 2.702 40 5 JFBBRN CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3cccc([N+](=O)[O-])c3)S(C)(=O)=O)ccc21 ZINC000225115928 569975880 /nfs/dbraw/zinc/97/58/80/569975880.db2.gz OZGQEZRUHFGPAF-GFCCVEGCSA-N 0 0 464.525 2.784 40 5 JFBBRN O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)CCC1=O)c1ccc(Br)cc1 ZINC000408640979 569989137 /nfs/dbraw/zinc/98/91/37/569989137.db2.gz BWKHIWCCEDVDTA-UHFFFAOYSA-N 0 0 460.240 2.746 40 5 JFBBRN C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3cccc([N+](=O)[O-])c3)C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21 ZINC000408649129 569993168 /nfs/dbraw/zinc/99/31/68/569993168.db2.gz KKDQUCXLWVWQCA-XWRIVVANSA-N 0 0 492.444 2.940 40 5 JFBBRN C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21 ZINC000408653359 569995469 /nfs/dbraw/zinc/99/54/69/569995469.db2.gz PPGHKGQZIFVXKY-XWRIVVANSA-N 0 0 492.444 2.940 40 5 JFBBRN O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1cccc([N+](=O)[O-])c1 ZINC000408664987 570003576 /nfs/dbraw/zinc/00/35/76/570003576.db2.gz ZBGYCSRRHMIIIJ-RTBURBONSA-N 0 0 480.433 2.918 40 5 JFBBRN CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000408672399 570008197 /nfs/dbraw/zinc/00/81/97/570008197.db2.gz WJDCKFAHMPCIRF-QGZVFWFLSA-N 0 0 483.477 2.942 40 5 JFBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1 ZINC000408673100 570008554 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ZINC000408949866 570084041 /nfs/dbraw/zinc/08/40/41/570084041.db2.gz SHDPAAKFDAAEFO-JYWRCUDFSA-N 0 0 499.932 2.978 40 5 JFBBRN Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1C ZINC000409057856 570112680 /nfs/dbraw/zinc/11/26/80/570112680.db2.gz IITGXORQYLFELH-UHFFFAOYSA-N 0 0 484.538 2.766 40 5 JFBBRN CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2ccccn2)n[nH]1 ZINC000409150384 570148937 /nfs/dbraw/zinc/14/89/37/570148937.db2.gz BQHHYEVADYSLOW-QGZVFWFLSA-N 0 0 455.500 2.966 40 5 JFBBRN COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C)n2C)c([N+](=O)[O-])c1 ZINC000409153728 570149896 /nfs/dbraw/zinc/14/98/96/570149896.db2.gz MJYBFGRQPJFRFJ-UHFFFAOYSA-N 0 0 470.511 2.701 40 5 JFBBRN COc1ccc(Cl)cc1N(CC(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000409173919 570155921 /nfs/dbraw/zinc/15/59/21/570155921.db2.gz PHDJCSVZSIXUQT-UHFFFAOYSA-N 0 0 496.973 2.535 40 5 JFBBRN CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3cccc([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1 ZINC000408571479 570204711 /nfs/dbraw/zinc/20/47/11/570204711.db2.gz CIMWFPGXHGNOPZ-UHFFFAOYSA-N 0 0 487.494 2.517 40 5 JFBBRN O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])OCO3 ZINC000006445682 194427140 /nfs/dbraw/zinc/42/71/40/194427140.db2.gz WPGUPSQZQZVZAA-UHFFFAOYSA-N 0 0 494.485 2.951 40 5 JFBBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020675048 195199709 /nfs/dbraw/zinc/19/97/09/195199709.db2.gz OLOKQVHQVSGRKK-VQTJNVASSA-N 0 0 485.928 2.777 40 5 JFBBRN CCSc1n[nH]c(-n2ccc3nc4ccn(Cc5ccc(OC)cc5)c(=O)c4cc3c2=O)n1 ZINC000040398926 521783512 /nfs/dbraw/zinc/78/35/12/521783512.db2.gz DKHSMRVOMNBYDT-UHFFFAOYSA-N 0 0 460.519 2.988 40 5 JFBBRN COc1cc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5c4cccc5Cl)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000033700996 522629949 /nfs/dbraw/zinc/62/99/49/522629949.db2.gz ZMTLKOZTVDKFKY-NNCRSITRSA-N 0 0 496.907 2.996 40 5 JFBBRN CC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013505393 522980086 /nfs/dbraw/zinc/98/00/86/522980086.db2.gz JTMJUFDADIUSIN-OAQYLSRUSA-N 0 0 485.570 2.594 40 5 JFBBRN CCn1cc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])c(C(=O)NCCOC)n1 ZINC000022742954 523436192 /nfs/dbraw/zinc/43/61/92/523436192.db2.gz COGYCDWMKNEYAO-UHFFFAOYSA-N 0 0 485.545 2.562 40 5 JFBBRN CC[C@H](C)NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000006821292 554558268 /nfs/dbraw/zinc/55/82/68/554558268.db2.gz RZVGUUHYPNMMRN-AWEZNQCLSA-N 0 0 451.501 2.722 40 5 JFBBRN COCCCN1C(=O)[C@H]2[C@H]3C=Cc4ccccc4N3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O ZINC000013571481 555510072 /nfs/dbraw/zinc/51/00/72/555510072.db2.gz JKWZQGHMTWIUEM-CIAFKFPVSA-N 0 0 461.474 2.699 40 5 JFBBRN COc1ccc(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1 ZINC000019934816 555552375 /nfs/dbraw/zinc/55/23/75/555552375.db2.gz FGQBSNFSXUIMSC-UHFFFAOYSA-N 0 0 469.541 2.720 40 5 JFBBRN O=C(CNC(=O)c1ccco1)NCC(=O)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 ZINC000010041198 555605639 /nfs/dbraw/zinc/60/56/39/555605639.db2.gz IKLQKEHSQLHXJR-UHFFFAOYSA-N 0 0 453.407 2.570 40 5 JFBBRN COc1ccc(C(=O)N2[C@@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N[C@@H]3CCCC[C@@H]32)cc1 ZINC000010075141 555614826 /nfs/dbraw/zinc/61/48/26/555614826.db2.gz YWTRZYMWVKTWQR-HKBOAZHASA-N 0 0 466.494 2.884 40 5 JFBBRN CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000010372307 555700365 /nfs/dbraw/zinc/70/03/65/555700365.db2.gz JUPGYBPIVNPWJW-UHFFFAOYSA-N 0 0 462.528 2.790 40 5 JFBBRN COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1[N+](=O)[O-] ZINC000014273880 555774836 /nfs/dbraw/zinc/77/48/36/555774836.db2.gz WFNJLGMSTQUSMY-UHFFFAOYSA-N 0 0 483.535 2.883 40 5 JFBBRN CCOC(=O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 ZINC000022565045 555935887 /nfs/dbraw/zinc/93/58/87/555935887.db2.gz QXWNSHWDJWUXGL-UHFFFAOYSA-N 0 0 458.496 2.735 40 5 JFBBRN CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000022712482 555946295 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/nfs/dbraw/zinc/64/91/75/569649175.db2.gz SQEFCVZDRJSBJN-UHFFFAOYSA-N 0 0 499.593 2.667 40 5 JFBBRN COc1cc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000035840446 569713837 /nfs/dbraw/zinc/71/38/37/569713837.db2.gz AVUFFTGHFWROBV-BBOHXYNISA-N 0 0 496.907 2.996 40 5 JFBBRN O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H](c4ccccc4)[C@H](C3)[C@H]2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000035907725 569723520 /nfs/dbraw/zinc/72/35/20/569723520.db2.gz BBOQIOGRZHSCRD-ORNCYZNGSA-N 0 0 462.458 2.746 40 5 JFBBRN CCS(=O)(=O)[C@](Br)(I)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000096518555 569740539 /nfs/dbraw/zinc/74/05/39/569740539.db2.gz IPWGHLWFZZRGGV-SNVBAGLBSA-N 0 0 462.059 2.696 40 5 JFBBRN O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NC[C@H]1CC[C@H](C(=O)NCCCO)CC1 ZINC000101406463 569796808 /nfs/dbraw/zinc/79/68/08/569796808.db2.gz FMGROSJUPIDPST-HDICACEKSA-N 0 0 466.534 2.746 40 5 JFBBRN COCCN1C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@H]2C1=O 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