smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1[N+](=O)[O-] ZINC000014377206 210115779 /nfs/dbraw/zinc/11/57/79/210115779.db2.gz GEWDLBDCJBHYFP-UHFFFAOYSA-N 0 0 386.408 4.542 20 5 GJBDRN CCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1OCC ZINC000008294677 212074292 /nfs/dbraw/zinc/07/42/92/212074292.db2.gz DWCDCWSJJGUWMP-LBPRGKRZSA-N 0 0 392.839 4.537 20 5 GJBDRN O=C(COc1ccc([N+](=O)[O-])cc1Cl)Nc1cc(Cl)ccc1Cl ZINC000003394830 212062702 /nfs/dbraw/zinc/06/27/02/212062702.db2.gz MNAOZCRYUSSTGL-UHFFFAOYSA-N 0 0 375.595 4.573 20 5 GJBDRN O=[N+]([O-])c1cc(CSc2ccccc2Br)c2c(c1)COCO2 ZINC000008542358 204279964 /nfs/dbraw/zinc/27/99/64/204279964.db2.gz WFDLTTJZRWRXNT-UHFFFAOYSA-N 0 0 382.235 4.516 20 5 GJBDRN CSc1ccc(NC(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])cc1 ZINC000048020088 205113583 /nfs/dbraw/zinc/11/35/83/205113583.db2.gz ZXYAGOJXAOEFQY-UHFFFAOYSA-N 0 0 386.351 4.510 20 5 GJBDRN O=C(Nc1nc(-c2ccccc2F)cs1)c1ccc(NC2CC2)c([N+](=O)[O-])c1 ZINC000072007147 211068579 /nfs/dbraw/zinc/06/85/79/211068579.db2.gz GFWXUMCWFDQCRW-UHFFFAOYSA-N 0 0 398.419 4.684 20 5 GJBDRN CCNc1ccc(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1[N+](=O)[O-] ZINC000016005248 210180761 /nfs/dbraw/zinc/18/07/61/210180761.db2.gz PKPNQFFOCMNLJH-UHFFFAOYSA-N 0 0 385.754 4.534 20 5 GJBDRN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1c(Cl)cccc1Cl ZINC000005038226 212064170 /nfs/dbraw/zinc/06/41/70/212064170.db2.gz VKOGZORLDUQKGK-UHFFFAOYSA-N 0 0 387.244 4.641 20 5 GJBDRN CC(C)(C)c1ccccc1NC(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000007264427 205821144 /nfs/dbraw/zinc/82/11/44/205821144.db2.gz YEBPFYXMNPBEEJ-UHFFFAOYSA-N 0 0 377.238 4.907 20 5 GJBDRN COc1ccc(NC(=O)CSc2c(Cl)cccc2Cl)c([N+](=O)[O-])c1 ZINC000006000511 206219290 /nfs/dbraw/zinc/21/92/90/206219290.db2.gz UIKVDCVFIXLGIZ-UHFFFAOYSA-N 0 0 387.244 4.641 20 5 GJBDRN Cc1cccn2c(NC(=O)c3cccc([N+](=O)[O-])c3C)c(-c3ccccc3)nc12 ZINC000021831953 210395488 /nfs/dbraw/zinc/39/54/88/210395488.db2.gz GFRRCMJQBIWOFK-UHFFFAOYSA-N 0 0 386.411 4.779 20 5 GJBDRN COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Oc2ccc(OC)cc2)cc1 ZINC000028344712 221675202 /nfs/dbraw/zinc/67/52/02/221675202.db2.gz AWSHMCWOHQRFIQ-UHFFFAOYSA-N 0 0 394.383 4.657 20 5 GJBDRN Cc1c(NC(=O)c2ccccc2OCc2ccc(F)cc2)cccc1[N+](=O)[O-] ZINC000019164683 210229803 /nfs/dbraw/zinc/22/98/03/210229803.db2.gz MRWQPNGVLRETKG-UHFFFAOYSA-N 0 0 380.375 4.874 20 5 GJBDRN CC(C)Oc1ccc(-c2csc(NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1 ZINC000001235178 209317821 /nfs/dbraw/zinc/31/78/21/209317821.db2.gz HFXPLGVFQNRYMD-UHFFFAOYSA-N 0 0 383.429 4.758 20 5 GJBDRN O=C(Nc1nccs1)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000007654757 212071941 /nfs/dbraw/zinc/07/19/41/212071941.db2.gz SMYJXMBLPHANHD-UHFFFAOYSA-N 0 0 388.836 4.569 20 5 GJBDRN COc1ccc([C@@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)cc1 ZINC000006995289 204228357 /nfs/dbraw/zinc/22/83/57/204228357.db2.gz DFBNYVAVHFVARQ-FQEVSTJZSA-N 0 0 396.830 4.776 20 5 GJBDRN C[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Cl)s1 ZINC000032038155 206088545 /nfs/dbraw/zinc/08/85/45/206088545.db2.gz GLHHMTQGDPGGNK-ZETCQYMHSA-N 0 0 389.658 4.563 20 5 GJBDRN Cc1cc(F)ccc1NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003558993 206213889 /nfs/dbraw/zinc/21/38/89/206213889.db2.gz SHEXXPDMYBGBTF-UHFFFAOYSA-N 0 0 388.342 4.792 20 5 GJBDRN C[C@@H](Sc1nc2ccccc2c2nc3ccccc3n21)C(=O)NC1CCCC1 ZINC000004246557 206215058 /nfs/dbraw/zinc/21/50/58/206215058.db2.gz HTFHSGOVURKDIX-CQSZACIVSA-N 0 0 390.512 4.575 20 5 GJBDRN O=[N+]([O-])c1ccc(-c2cc(C(F)(F)N3CCC34CCCC4)c(Cl)nn2)cc1 ZINC001164400537 718845714 /nfs/dbraw/zinc/84/57/14/718845714.db2.gz ZFHVRPRBLDQNJA-UHFFFAOYSA-N 0 0 394.809 4.773 20 5 GJBDRN C[C@@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1cccc(Cl)c1 ZINC000014289877 210113999 /nfs/dbraw/zinc/11/39/99/210113999.db2.gz MCDPBFONFOQCEP-OAHLLOKOSA-N 0 0 390.870 4.686 20 5 GJBDRN O=C(Cc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccc(Cl)s2)cs1 ZINC000006994817 212072191 /nfs/dbraw/zinc/07/21/91/212072191.db2.gz NPXARXCSSGHWBB-UHFFFAOYSA-N 0 0 379.850 4.614 20 5 GJBDRN CSc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1[N+](=O)[O-] ZINC000006331632 212067815 /nfs/dbraw/zinc/06/78/15/212067815.db2.gz DKGCOIZKAHHFKY-UHFFFAOYSA-N 0 0 379.850 4.832 20 5 GJBDRN COc1cccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)c1OC(F)F ZINC000007746330 204248759 /nfs/dbraw/zinc/24/87/59/204248759.db2.gz AOHPBFSDKDFDHX-VMPITWQZSA-N 0 0 378.356 4.985 20 5 GJBDRN Cc1c(C(=O)Nc2ccccc2-c2nnc(-c3ccccc3)[nH]2)cccc1[N+](=O)[O-] ZINC000047917795 205112387 /nfs/dbraw/zinc/11/23/87/205112387.db2.gz VZOWUKKXXUMSRO-UHFFFAOYSA-N 0 0 399.410 4.608 20 5 GJBDRN O=[N+]([O-])c1cc(CSc2ccc(Br)cc2)c2c(c1)COCO2 ZINC000003441525 206214102 /nfs/dbraw/zinc/21/41/02/206214102.db2.gz YBBKAOSXTIJVPD-UHFFFAOYSA-N 0 0 382.235 4.516 20 5 GJBDRN Cc1csc(Sc2ccc(C(=O)Nc3ccc(F)cc3)cc2[N+](=O)[O-])n1 ZINC000006340501 206218591 /nfs/dbraw/zinc/21/85/91/206218591.db2.gz VBMZWDAFMDHOCB-UHFFFAOYSA-N 0 0 389.433 4.902 20 5 GJBDRN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000066156608 136164441 /nfs/dbraw/zinc/16/44/41/136164441.db2.gz DNIREJHVFWESQF-UHFFFAOYSA-N 0 0 385.773 4.594 20 5 GJBDRN O=C(COc1ccccc1[N+](=O)[O-])Nc1c(Cl)cc(Cl)cc1Cl ZINC000005870031 212066620 /nfs/dbraw/zinc/06/66/20/212066620.db2.gz NTTMLLVAOCAWGC-UHFFFAOYSA-N 0 0 375.595 4.573 20 5 GJBDRN CS(=O)(=O)c1ccc(Oc2ccc(C3CCCCC3)cc2)c([N+](=O)[O-])c1 ZINC000007980927 204256690 /nfs/dbraw/zinc/25/66/90/204256690.db2.gz CKNBZHMHSXAYRW-UHFFFAOYSA-N 0 0 375.446 4.838 20 5 GJBDRN C[C@@H](c1ccccc1F)N(C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC(F)F ZINC000047866244 205111650 /nfs/dbraw/zinc/11/16/50/205111650.db2.gz QKIOQVKJHDHNDK-JTQLQIEISA-N 0 0 383.326 4.560 20 5 GJBDRN O=[N+]([O-])c1cc(C(F)(F)N2CCC[C@@H](Cc3ccccc3)C2)cnc1Cl ZINC001165039417 721899809 /nfs/dbraw/zinc/89/98/09/721899809.db2.gz WRDRAJJRSSWHFW-AWEZNQCLSA-N 0 0 381.810 4.647 20 5 GJBDRN COc1ccc(C(=O)Nc2nc3c(ccc4ccccc34)s2)cc1[N+](=O)[O-] ZINC000005578429 212066978 /nfs/dbraw/zinc/06/69/78/212066978.db2.gz QSXQBPUSWQIEMM-UHFFFAOYSA-N 0 0 379.397 4.619 20 5 GJBDRN Cc1c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)cccc1[N+](=O)[O-] ZINC000008269981 204268420 /nfs/dbraw/zinc/26/84/20/204268420.db2.gz RLKPUTOMILMOLU-UHFFFAOYSA-N 0 0 380.400 4.546 20 5 GJBDRN Cc1ccc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(Cl)c1 ZINC000011247051 204344731 /nfs/dbraw/zinc/34/47/31/204344731.db2.gz GFLODPOYEHLVLB-UHFFFAOYSA-N 0 0 376.843 4.755 20 5 GJBDRN CSc1ccc([N+](=O)[O-])c(C(=O)Nc2nc3ccc(Cl)cc3s2)c1 ZINC000018183271 210216014 /nfs/dbraw/zinc/21/60/14/210216014.db2.gz VCERPIBAOWWFIR-UHFFFAOYSA-N 0 0 379.850 4.832 20 5 GJBDRN CCOc1ccc(-c2nc(NC(=O)c3cccc([N+](=O)[O-])c3C)sc2C)cc1 ZINC000014502044 210117690 /nfs/dbraw/zinc/11/76/90/210117690.db2.gz IQZDYZLLWJFSMP-UHFFFAOYSA-N 0 0 397.456 4.986 20 5 GJBDRN O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000013704442 210081259 /nfs/dbraw/zinc/08/12/59/210081259.db2.gz IVZWCRHGQVADCY-UHFFFAOYSA-N 0 0 384.395 4.700 20 5 GJBDRN COc1ccc([C@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)cc1 ZINC000006995288 204228921 /nfs/dbraw/zinc/22/89/21/204228921.db2.gz DFBNYVAVHFVARQ-HXUWFJFHSA-N 0 0 396.830 4.776 20 5 GJBDRN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1ccc2ccccc2c1 ZINC000010439877 204335013 /nfs/dbraw/zinc/33/50/13/204335013.db2.gz LWWLPCNZDCCCKM-ZDUSSCGKSA-N 0 0 382.441 4.876 20 5 GJBDRN Cc1nc(CC(=O)Nc2c3ccccc3n3c2c2ccccc2nc3C)cs1 ZINC000023688389 204811636 /nfs/dbraw/zinc/81/16/36/204811636.db2.gz FDJSAZDHIBDCHG-UHFFFAOYSA-N 0 0 386.480 4.895 20 5 GJBDRN COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)Sc1ccc([N+](=O)[O-])cc1 ZINC000024048986 204815390 /nfs/dbraw/zinc/81/53/90/204815390.db2.gz GHMUTCKOMAPZLB-LLVKDONJSA-N 0 0 380.853 4.685 20 5 GJBDRN C[C@H](Sc1ccc2c(c1)OCCCO2)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000007501293 206222650 /nfs/dbraw/zinc/22/26/50/206222650.db2.gz KCURZAOOZRZTDT-LBPRGKRZSA-N 0 0 399.428 4.659 20 5 GJBDRN C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nc2ccc(Cl)cc2s1 ZINC000007399299 206222797 /nfs/dbraw/zinc/22/27/97/206222797.db2.gz CBGDVBFJJCMMIU-SECBINFHSA-N 0 0 393.877 4.977 20 5 GJBDRN Cc1cc(C)nc(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)n1 ZINC000014710146 210124220 /nfs/dbraw/zinc/12/42/20/210124220.db2.gz NVWFNWIPYYWZOU-UHFFFAOYSA-N 0 0 394.456 4.714 20 5 GJBDRN CCc1cccc(C)c1NC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000006152530 209632439 /nfs/dbraw/zinc/63/24/39/209632439.db2.gz PCRGXNFFSXGFSP-OAHLLOKOSA-N 0 0 381.476 4.954 20 5 GJBDRN CCc1ccccc1N(C(C)=O)c1nc(COc2ccc([N+](=O)[O-])cc2)cs1 ZINC000007168406 212071053 /nfs/dbraw/zinc/07/10/53/212071053.db2.gz QEXDMUAVWZHRSB-UHFFFAOYSA-N 0 0 397.456 4.877 20 5 GJBDRN COc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)sc2C)cc1 ZINC000006217458 212068758 /nfs/dbraw/zinc/06/87/58/212068758.db2.gz IDJSBGPACAWHFX-UHFFFAOYSA-N 0 0 383.429 4.596 20 5 GJBDRN O=C(NCCCc1nc2ccccc2[nH]1)c1cc2ccccc2c2cccnc12 ZINC000045046852 205091994 /nfs/dbraw/zinc/09/19/94/205091994.db2.gz ATYWMVLEXABALO-UHFFFAOYSA-N 0 0 380.451 4.627 20 5 GJBDRN O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc(I)cc1 ZINC000070134782 205278568 /nfs/dbraw/zinc/27/85/68/205278568.db2.gz ZXONHRHARHOCGC-UHFFFAOYSA-N 0 0 375.549 4.645 20 5 GJBDRN O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc([N+](=O)[O-])ccc1Cl ZINC000006219530 206217410 /nfs/dbraw/zinc/21/74/10/206217410.db2.gz IFVSIJGIJWEDMZ-UHFFFAOYSA-N 0 0 395.774 4.902 20 5 GJBDRN Cc1c(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cccc1[N+](=O)[O-] ZINC000007688767 206221320 /nfs/dbraw/zinc/22/13/20/206221320.db2.gz JFWUJUKBAXBIJM-UHFFFAOYSA-N 0 0 375.356 4.557 20 5 GJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2CCC[C@@H](Cc3ccccc3)C2)nc1Cl ZINC001165038274 721899983 /nfs/dbraw/zinc/89/99/83/721899983.db2.gz PNSMQDHXUBEUKL-AWEZNQCLSA-N 0 0 381.810 4.647 20 5 GJBDRN O=C(COc1cc(Cl)ccc1Cl)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005296336 212065186 /nfs/dbraw/zinc/06/51/86/212065186.db2.gz RMLVCHDOEBAAMP-UHFFFAOYSA-N 0 0 375.595 4.573 20 5 GJBDRN Cc1c(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cccc1[N+](=O)[O-] ZINC000002651430 206212263 /nfs/dbraw/zinc/21/22/63/206212263.db2.gz XWMNXRFVXAZWJT-UHFFFAOYSA-N 0 0 378.413 4.532 20 5 GJBDRN O=C(Cc1ccccc1[N+](=O)[O-])N[C@H](Cc1ccc(Cl)cc1)c1ccccc1 ZINC000072001771 211068280 /nfs/dbraw/zinc/06/82/80/211068280.db2.gz OSPFPUYETVXOJZ-HXUWFJFHSA-N 0 0 394.858 4.891 20 5 GJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2CCC[C@H](Cc3ccccc3)C2)nc1Cl ZINC001165038276 721899965 /nfs/dbraw/zinc/89/99/65/721899965.db2.gz PNSMQDHXUBEUKL-CQSZACIVSA-N 0 0 381.810 4.647 20 5 GJBDRN CSc1ccc([N+](=O)[O-])c(C(=O)NC(c2ccccc2)c2ccccc2)c1 ZINC000018185165 210216184 /nfs/dbraw/zinc/21/61/84/210216184.db2.gz MUCWTNGDGSPLMF-UHFFFAOYSA-N 0 0 378.453 4.836 20 5 GJBDRN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc2c1CCCC2 ZINC000011247548 209872096 /nfs/dbraw/zinc/87/20/96/209872096.db2.gz RFWOZXBEIJPGTI-UHFFFAOYSA-N 0 0 382.463 4.672 20 5 GJBDRN Cc1cccc(C(=O)Nc2nc(-c3ccc(Cl)s3)cs2)c1[N+](=O)[O-] ZINC000007670463 212071221 /nfs/dbraw/zinc/07/12/21/212071221.db2.gz LCQYHBXTPGPGRR-UHFFFAOYSA-N 0 0 379.850 4.994 20 5 GJBDRN C[C@@H](Sc1nc2ccccc2o1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000005033609 212064547 /nfs/dbraw/zinc/06/45/47/212064547.db2.gz CZJOJGHFAMYGOR-SECBINFHSA-N 0 0 377.809 4.509 20 5 GJBDRN C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(Br)cc1 ZINC000007645558 205823118 /nfs/dbraw/zinc/82/31/18/205823118.db2.gz AAPXPXLDXADPTB-SECBINFHSA-N 0 0 383.629 4.502 20 5 GJBDRN Cc1[nH]c2ccccc2c1C1CCN(C(=O)c2cccc([N+](=O)[O-])c2C)CC1 ZINC000072005695 211067533 /nfs/dbraw/zinc/06/75/33/211067533.db2.gz RMCQLZVFSQSWHY-UHFFFAOYSA-N 0 0 377.444 4.713 20 5 GJBDRN CCCCCCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 ZINC000040868980 205073512 /nfs/dbraw/zinc/07/35/12/205073512.db2.gz MBAZPYLXRYJYPU-UHFFFAOYSA-N 0 0 384.432 4.893 20 5 GJBDRN O=C(Nc1nc(-c2ccccc2F)cs1)c1ccc([N+](=O)[O-])cc1Cl ZINC000072007167 211068585 /nfs/dbraw/zinc/06/85/85/211068585.db2.gz WOZFLVDXBYWBKZ-UHFFFAOYSA-N 0 0 377.784 4.763 20 5 GJBDRN O=[N+]([O-])c1ccc(C(F)(F)N2CCC3(C=Cc4ccccc43)CC2)nc1Cl ZINC001164421128 718908084 /nfs/dbraw/zinc/90/80/84/718908084.db2.gz PKIBUQDSJKWWAI-UHFFFAOYSA-N 0 0 391.805 4.753 20 5 GJBDRN O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1ccc([N+](=O)[O-])cc1Cl ZINC000007723902 206222070 /nfs/dbraw/zinc/22/20/70/206222070.db2.gz NVZTUPLBDARJDD-UHFFFAOYSA-N 0 0 395.774 4.902 20 5 GJBDRN COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(F)cc2)cc1 ZINC000028347113 210527594 /nfs/dbraw/zinc/52/75/94/210527594.db2.gz YCMFUIBINRGXRN-UHFFFAOYSA-N 0 0 382.347 4.787 20 5 GJBDRN Cc1cc(NC(=O)c2c(C)nc3ccc([N+](=O)[O-])cc3c2-c2ccccc2)no1 ZINC000011120954 221111532 /nfs/dbraw/zinc/11/15/32/221111532.db2.gz ILWOZUBYGCXYSS-UHFFFAOYSA-N 0 0 388.383 4.667 20 5 GJBDRN COc1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(C)C ZINC000019161460 210229770 /nfs/dbraw/zinc/22/97/70/210229770.db2.gz BYFXODMKLITWGI-UHFFFAOYSA-N 0 0 378.812 4.544 20 5 GJBDRN CC1CCN(c2ccc(C(=O)Nc3ccc(F)c(F)c3F)cc2[N+](=O)[O-])CC1 ZINC000006349537 212070443 /nfs/dbraw/zinc/07/04/43/212070443.db2.gz BFSRCFZPRZYPFR-UHFFFAOYSA-N 0 0 393.365 4.501 20 5 GJBDRN CS(=O)(=O)c1ccc(Oc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000005702726 203779225 /nfs/dbraw/zinc/77/92/25/203779225.db2.gz QKCXVRKOQNEASO-UHFFFAOYSA-N 0 0 385.397 4.583 20 5 GJBDRN COc1ccc(C(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)cc1[N+](=O)[O-] ZINC000006221335 204171619 /nfs/dbraw/zinc/17/16/19/204171619.db2.gz KGTMJOZZQOWIQN-UHFFFAOYSA-N 0 0 397.456 4.904 20 5 GJBDRN O=[N+]([O-])c1ccc(Oc2ccc(I)cc2)c(Cl)c1 ZINC000070134785 205278684 /nfs/dbraw/zinc/27/86/84/205278684.db2.gz SERWMGAKFHETCK-UHFFFAOYSA-N 0 0 375.549 4.645 20 5 GJBDRN O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000007651674 205822677 /nfs/dbraw/zinc/82/26/77/205822677.db2.gz DDRXLKLNDAMTCI-UHFFFAOYSA-N 0 0 390.020 4.916 20 5 GJBDRN Cc1ccccc1CSCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000005368127 206216650 /nfs/dbraw/zinc/21/66/50/206216650.db2.gz SCMRRPVIGPOJHL-UHFFFAOYSA-N 0 0 384.379 4.794 20 5 GJBDRN O=C(Cc1ccccc1[N+](=O)[O-])N[C@@H](Cc1ccc(Cl)cc1)c1ccccc1 ZINC000072001772 211067240 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CSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccccc2OCC(F)(F)F)c1 ZINC000014554046 210121945 /nfs/dbraw/zinc/12/19/45/210121945.db2.gz PMYZUOFFICMNIA-UHFFFAOYSA-N 0 0 386.351 4.510 20 5 GJBDRN CCOc1ccc(-c2csc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc1 ZINC000005653699 204144236 /nfs/dbraw/zinc/14/42/36/204144236.db2.gz WCTLIEANXOXZEF-UHFFFAOYSA-N 0 0 383.429 4.678 20 5 GJBDRN Cc1ccc(C)c(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000016020562 204587278 /nfs/dbraw/zinc/58/72/78/204587278.db2.gz HKNNNFSJQLXJPI-UHFFFAOYSA-N 0 0 384.379 4.961 20 5 GJBDRN O=[N+]([O-])c1cc(COc2ccc3oc4c(c3c2)CCCC4)c2c(c1)COCO2 ZINC000006231549 206217013 /nfs/dbraw/zinc/21/70/13/206217013.db2.gz DRMKRERSSUAQLV-UHFFFAOYSA-N 0 0 381.384 4.665 20 5 GJBDRN O=c1c2ccccc2nc(SCc2ccccc2[N+](=O)[O-])n1C1CCCC1 ZINC000006531211 206218911 /nfs/dbraw/zinc/21/89/11/206218911.db2.gz ZMNGQAIMJWDMRW-UHFFFAOYSA-N 0 0 381.457 4.712 20 5 GJBDRN C[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2c2nc3ccccc3n21 ZINC000003489571 209118222 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4.667 20 5 GJBDRN O=[N+]([O-])c1ccc(Oc2cccc(I)c2)c(Cl)c1 ZINC000070144577 207930025 /nfs/dbraw/zinc/93/00/25/207930025.db2.gz IIWBFHHTMUKWKC-UHFFFAOYSA-N 0 0 375.549 4.645 20 5 GJBDRN Cc1cc(C)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(Br)c1 ZINC000096247963 209013907 /nfs/dbraw/zinc/01/39/07/209013907.db2.gz SUBJRRWQODGEPM-UHFFFAOYSA-N 0 0 383.629 4.880 20 5 GJBDRN Cc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1[N+](=O)[O-] ZINC000007645050 221004762 /nfs/dbraw/zinc/00/47/62/221004762.db2.gz QTMPSUDNUZOYAI-UHFFFAOYSA-N 0 0 381.457 4.533 20 5 GJBDRN CCOC(=O)c1c(C2CC2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000014687385 221314502 /nfs/dbraw/zinc/31/45/02/221314502.db2.gz KYOYMDLRRNRFOL-UHFFFAOYSA-N 0 0 394.836 4.616 20 5 GJBDRN O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(NC2CC2)c([N+](=O)[O-])c1 ZINC000016026483 221354911 /nfs/dbraw/zinc/35/49/11/221354911.db2.gz VIFXHWUANCURRS-UHFFFAOYSA-N 0 0 380.429 4.545 20 5 GJBDRN O=C(c1ccccc1)c1ccc(Oc2ccc3ccc(=O)oc3c2)c([N+](=O)[O-])c1 ZINC000006889677 212102916 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CCCOc1c(Cl)cc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1OCC ZINC000019161010 221398728 /nfs/dbraw/zinc/39/87/28/221398728.db2.gz GKTLPDHHVDMDQJ-UHFFFAOYSA-N 0 0 392.839 4.996 20 5 GJBDRN Cc1cc(C)c(NC(=O)c2ccc(N3C[C@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)c(C)n1 ZINC000097213721 136188440 /nfs/dbraw/zinc/18/84/40/136188440.db2.gz HXRBEPHSYWOQDL-OKILXGFUSA-N 0 0 396.491 4.650 20 5 GJBDRN Cc1cc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)ccc1[N+](=O)[O-] ZINC000006219571 209124756 /nfs/dbraw/zinc/12/47/56/209124756.db2.gz NNOSKWGEUDHEEO-UHFFFAOYSA-N 0 0 375.356 4.557 20 5 GJBDRN Cc1cc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1[N+](=O)[O-] ZINC000001284589 206372028 /nfs/dbraw/zinc/37/20/28/206372028.db2.gz RSJGVAPBIOBQCZ-UHFFFAOYSA-N 0 0 388.729 4.593 20 5 GJBDRN CCc1ccccc1NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000014710540 207026121 /nfs/dbraw/zinc/02/61/21/207026121.db2.gz XZIQCGNIVDIFPI-UHFFFAOYSA-N 0 0 384.379 4.907 20 5 GJBDRN COc1cccc(-c2nc(COc3ccc(C)cc3[N+](=O)[O-])cs2)c1OC ZINC000022052369 207246524 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GJBDRN O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3C[C@@H]4C[C@@H]4[C@@H](F)C3)cnc2Cl)c1 ZINC001164432486 718966813 /nfs/dbraw/zinc/96/68/13/718966813.db2.gz XYLWKMXCHZLVFW-PJODQICGSA-N 0 0 397.784 4.649 20 5 GJBDRN Cc1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1[N+](=O)[O-] ZINC000005083845 209120964 /nfs/dbraw/zinc/12/09/64/209120964.db2.gz ADHXTQDYXDIOLE-UHFFFAOYSA-N 0 0 378.413 4.532 20 5 GJBDRN Cc1c(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cccc1[N+](=O)[O-] ZINC000003450755 209118509 /nfs/dbraw/zinc/11/85/09/209118509.db2.gz MNZQYCGGDVITDE-UHFFFAOYSA-N 0 0 389.622 4.881 20 5 GJBDRN O=C(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000003549614 209118415 /nfs/dbraw/zinc/11/84/15/209118415.db2.gz CPHBXTSPCGLOSR-UHFFFAOYSA-N 0 0 375.793 4.749 20 5 GJBDRN CCCOc1cc(NC(=O)Cc2ccc(C)cc2)c([N+](=O)[O-])cc1OCCC ZINC000010754958 206816318 /nfs/dbraw/zinc/81/63/18/206816318.db2.gz PYUROBWYHIVHDO-UHFFFAOYSA-N 0 0 386.448 4.662 20 5 GJBDRN COc1ccccc1Oc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 ZINC000018238722 207097108 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4.650 20 5 GJBDRN O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000008280168 209133399 /nfs/dbraw/zinc/13/33/99/209133399.db2.gz WBDIGLQTUGUQRV-UHFFFAOYSA-N 0 0 398.831 4.877 20 5 GJBDRN O=C(COc1ccc([N+](=O)[O-])cc1Cl)Nc1c(Cl)cccc1Cl ZINC000003394958 209118567 /nfs/dbraw/zinc/11/85/67/209118567.db2.gz RXDRZPUGRBOTNG-UHFFFAOYSA-N 0 0 375.595 4.573 20 5 GJBDRN Cc1csc(Sc2ccc(C(=O)Nc3cccc(F)c3)cc2[N+](=O)[O-])n1 ZINC000014427649 221311059 /nfs/dbraw/zinc/31/10/59/221311059.db2.gz YECMJHPRJRNOTL-UHFFFAOYSA-N 0 0 389.433 4.902 20 5 GJBDRN O=[N+]([O-])c1cc(COc2ccc(OCc3ccccc3)cc2)c2c(c1)COCO2 ZINC000003530016 209119329 /nfs/dbraw/zinc/11/93/29/209119329.db2.gz NZXCZCSHIKSJED-UHFFFAOYSA-N 0 0 393.395 4.619 20 5 GJBDRN C[C@H](Sc1nc2ccccc2c2nc3ccccc3n21)C(=O)NC1CCCC1 ZINC000004246556 209121740 /nfs/dbraw/zinc/12/17/40/209121740.db2.gz HTFHSGOVURKDIX-AWEZNQCLSA-N 0 0 390.512 4.575 20 5 GJBDRN Cc1nc2cc(NC(=O)c3ccc(N4CCC[C@@H](C)C4)c([N+](=O)[O-])c3)ccc2o1 ZINC000022131569 207247870 /nfs/dbraw/zinc/24/78/70/207247870.db2.gz ZFRAHOFIRDAICL-CYBMUJFWSA-N 0 0 394.431 4.533 20 5 GJBDRN O=C(Cc1ccccc1[N+](=O)[O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000026913073 207321627 /nfs/dbraw/zinc/32/16/27/207321627.db2.gz RZBYIIWHHZUGNQ-UHFFFAOYSA-N 0 0 392.255 4.814 20 5 GJBDRN O=C(COc1ccc(Cl)cc1[N+](=O)[O-])Nc1c(Cl)cccc1Cl ZINC000006537161 220939544 /nfs/dbraw/zinc/93/95/44/220939544.db2.gz RANSNARBZFLBRT-UHFFFAOYSA-N 0 0 375.595 4.573 20 5 GJBDRN CCNc1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1[N+](=O)[O-] ZINC000015960206 221353553 /nfs/dbraw/zinc/35/35/53/221353553.db2.gz GICOXDLEILIQCS-UHFFFAOYSA-N 0 0 375.428 4.870 20 5 GJBDRN C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nc2ccc(Cl)cc2s1 ZINC000007399295 209132362 /nfs/dbraw/zinc/13/23/62/209132362.db2.gz CBGDVBFJJCMMIU-VIFPVBQESA-N 0 0 393.877 4.977 20 5 GJBDRN CS(=O)(=O)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000006399964 206250804 /nfs/dbraw/zinc/25/08/04/206250804.db2.gz XVWOXARZSMOELU-UHFFFAOYSA-N 0 0 396.635 4.751 20 5 GJBDRN CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-] ZINC000019005240 207099205 /nfs/dbraw/zinc/09/92/05/207099205.db2.gz JBZHOHUEUZMTTE-UHFFFAOYSA-N 0 0 376.412 4.513 20 5 GJBDRN Cc1ccc(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc1[N+](=O)[O-] ZINC000014707039 221314545 /nfs/dbraw/zinc/31/45/45/221314545.db2.gz ZNBLVPHHHDQYKL-UHFFFAOYSA-N 0 0 375.356 4.557 20 5 GJBDRN Cc1cc(C)c(NC(=O)c2ccc(N3C[C@H](C)C[C@@H](C)C3)c([N+](=O)[O-])c2)c(C)n1 ZINC000097213723 136188510 /nfs/dbraw/zinc/18/85/10/136188510.db2.gz HXRBEPHSYWOQDL-ZIAGYGMSSA-N 0 0 396.491 4.650 20 5 GJBDRN O=C(Nc1nc(-c2cccc(F)c2)cs1)c1cc([N+](=O)[O-])ccc1Cl ZINC000025321845 221628528 /nfs/dbraw/zinc/62/85/28/221628528.db2.gz RKPWDUOYCBTUPP-UHFFFAOYSA-N 0 0 377.784 4.763 20 5 GJBDRN NC(=O)c1ccc(COc2ccc(-c3ccccc3)cc2Cl)c([N+](=O)[O-])c1 ZINC000016117060 212104003 /nfs/dbraw/zinc/10/40/03/212104003.db2.gz PFQMURKQIVAADN-UHFFFAOYSA-N 0 0 382.803 4.593 20 5 GJBDRN Cc1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1[N+](=O)[O-] ZINC000007688575 209130406 /nfs/dbraw/zinc/13/04/06/209130406.db2.gz JTNALJNAVUIIMN-UHFFFAOYSA-N 0 0 375.356 4.557 20 5 GJBDRN COc1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1 ZINC000005521929 220879233 /nfs/dbraw/zinc/87/92/33/220879233.db2.gz HOXZLOSLPKVMTN-UHFFFAOYSA-N 0 0 386.448 4.699 20 5 GJBDRN CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000014582857 221312441 /nfs/dbraw/zinc/31/24/41/221312441.db2.gz DDOITDQMLPLMDZ-UHFFFAOYSA-N 0 0 382.338 4.963 20 5 GJBDRN O=[N+]([O-])c1cc(C(F)(F)N2CCC3(C=Cc4ccccc43)CC2)cnc1Cl ZINC001164420469 718907898 /nfs/dbraw/zinc/90/78/98/718907898.db2.gz JGCSIPIPZOAGQE-UHFFFAOYSA-N 0 0 391.805 4.753 20 5 GJBDRN Cc1sc2nc(SCc3cccc([N+](=O)[O-])c3)n(C(C)C)c(=O)c2c1C ZINC000010875449 206817951 /nfs/dbraw/zinc/81/79/51/206817951.db2.gz WXNODXANYLCPOH-UHFFFAOYSA-N 0 0 389.502 4.856 20 5 GJBDRN Cc1cc(Br)ccc1SCC(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000008267874 221034011 /nfs/dbraw/zinc/03/40/11/221034011.db2.gz BLMAVEVGNYTWIE-UHFFFAOYSA-N 0 0 395.278 4.705 20 5 GJBDRN Cc1csc(Sc2ccc(C(=O)Nc3ccccc3F)cc2[N+](=O)[O-])n1 ZINC000014493708 221310637 /nfs/dbraw/zinc/31/06/37/221310637.db2.gz XKPBMDROBUJNMM-UHFFFAOYSA-N 0 0 389.433 4.902 20 5 GJBDRN CCCCCc1ccc(NC(=O)c2cc(OCC)c(OC)cc2[N+](=O)[O-])cc1 ZINC000015813790 221345600 /nfs/dbraw/zinc/34/56/00/221345600.db2.gz IJHYJXPEALAVBF-UHFFFAOYSA-N 0 0 386.448 4.987 20 5 GJBDRN COc1ccc(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc1[N+](=O)[O-] ZINC000007640819 209130345 /nfs/dbraw/zinc/13/03/45/209130345.db2.gz HBAHOBMNNOPENY-UHFFFAOYSA-N 0 0 389.820 4.633 20 5 GJBDRN O=C(COc1cccc([N+](=O)[O-])c1)Nc1cc(Cl)c(Cl)cc1Cl ZINC000006061594 209126698 /nfs/dbraw/zinc/12/66/98/209126698.db2.gz RPHIORVLJVTUAU-UHFFFAOYSA-N 0 0 375.595 4.573 20 5 GJBDRN Cc1ccc(OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000022050745 207246198 /nfs/dbraw/zinc/24/61/98/207246198.db2.gz LZYOQSBDXZYGKI-UHFFFAOYSA-N 0 0 389.622 4.881 20 5 GJBDRN CN(Cc1ccc(Br)s1)c1ccc([N+](=O)[O-])c2cccnc21 ZINC000024058772 207286840 /nfs/dbraw/zinc/28/68/40/207286840.db2.gz KONBFQJESGZXSS-UHFFFAOYSA-N 0 0 378.251 4.603 20 5 GJBDRN O=C(Nc1ccc(-c2nccs2)cc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1 ZINC000014576122 221311972 /nfs/dbraw/zinc/31/19/72/221311972.db2.gz YXJVFACHDXOJOV-UHFFFAOYSA-N 0 0 380.429 4.545 20 5 GJBDRN O=C(Nc1cccc2ccccc21)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000014428975 221310814 /nfs/dbraw/zinc/31/08/14/221310814.db2.gz JEJGRDXJWSWCQJ-UHFFFAOYSA-N 0 0 375.428 4.603 20 5 GJBDRN O=C(Nc1ccccc1Cc1ccccc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000015960115 207069089 /nfs/dbraw/zinc/06/90/89/207069089.db2.gz PCBDSKRVYMQQNF-UHFFFAOYSA-N 0 0 398.422 4.624 20 5 GJBDRN O=C(Cc1ccc([N+](=O)[O-])cc1)N[C@H](c1ccccc1)c1ccc(Cl)cc1 ZINC000021840539 207239481 /nfs/dbraw/zinc/23/94/81/207239481.db2.gz RDNRWECCIHDLPY-OAQYLSRUSA-N 0 0 380.831 4.697 20 5 GJBDRN O=C(NCCC1=CCCCC1)c1cc([N+](=O)[O-])ccc1NCc1ccccc1 ZINC000255188829 209045772 /nfs/dbraw/zinc/04/57/72/209045772.db2.gz LWMZHIZLERDYOY-UHFFFAOYSA-N 0 0 379.460 4.827 20 5 GJBDRN Cc1csc(N(C(=O)CSc2ccc([N+](=O)[O-])cc2)c2ccccc2)n1 ZINC000014586786 221312423 /nfs/dbraw/zinc/31/24/23/221312423.db2.gz PDAFDZJNVZETKB-UHFFFAOYSA-N 0 0 385.470 4.817 20 5 GJBDRN O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3C[C@H]4C[C@H]4[C@@H](F)C3)cnc2Cl)c1 ZINC001164432488 718967012 /nfs/dbraw/zinc/96/70/12/718967012.db2.gz XYLWKMXCHZLVFW-XFJVYGCCSA-N 0 0 397.784 4.649 20 5 GJBDRN Cc1sc2nc(SCc3ccccc3[N+](=O)[O-])n(C(C)C)c(=O)c2c1C ZINC000007237112 209130290 /nfs/dbraw/zinc/13/02/90/209130290.db2.gz CPUZQBBUJAGTRJ-UHFFFAOYSA-N 0 0 389.502 4.856 20 5 GJBDRN CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000007688144 209129713 /nfs/dbraw/zinc/12/97/13/209129713.db2.gz ZXKQRBVIEIBDRW-UHFFFAOYSA-N 0 0 382.338 4.963 20 5 GJBDRN CCN(Cc1ccccc1)C(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1 ZINC000255190041 206284418 /nfs/dbraw/zinc/28/44/18/206284418.db2.gz UOFPVCJMLCDMPE-UHFFFAOYSA-N 0 0 389.455 4.869 20 5 GJBDRN CCOc1ccc(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1[N+](=O)[O-] ZINC000019006125 221394246 /nfs/dbraw/zinc/39/42/46/221394246.db2.gz QYEYMEHOMSBGKT-UHFFFAOYSA-N 0 0 386.738 4.501 20 5 GJBDRN O=[N+]([O-])c1cc(C(F)(F)N2CCC[C@H](Cc3ccccc3)C2)cnc1Cl ZINC001165039418 721899774 /nfs/dbraw/zinc/89/97/74/721899774.db2.gz WRDRAJJRSSWHFW-CQSZACIVSA-N 0 0 381.810 4.647 20 5 GJBDRN O=C(Nc1cccc(CNc2ccc(Cl)cc2[N+](=O)[O-])c1)c1ccncc1 ZINC000071970438 209110980 /nfs/dbraw/zinc/11/09/80/209110980.db2.gz JLYFEQRBCRDYEZ-UHFFFAOYSA-N 0 0 382.807 4.508 20 5 GJBDRN Cc1ccc(NC(=O)c2ccc(NC(=O)Nc3ccccc3)s2)cc1[N+](=O)[O-] ZINC000097133758 208337974 /nfs/dbraw/zinc/33/79/74/208337974.db2.gz OEDOJQGOWABBFK-UHFFFAOYSA-N 0 0 396.428 4.861 20 5 GJBDRN O=[N+]([O-])c1ccc(-c2nnc(CSc3ccc(Br)cc3)o2)cc1 ZINC000005738119 220896856 /nfs/dbraw/zinc/89/68/56/220896856.db2.gz LNVWXNQWBCWSCB-UHFFFAOYSA-N 0 0 392.234 4.700 20 5 GJBDRN O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CCC34CCCC4)c(Cl)nn2)c1 ZINC001164399590 718845509 /nfs/dbraw/zinc/84/55/09/718845509.db2.gz AQGCFAGIRYQWLQ-UHFFFAOYSA-N 0 0 394.809 4.773 20 5 GJBDRN