smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1nnc([N-]C(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)s1 ZINC000040969558 205086325 /nfs/dbraw/zinc/08/63/25/205086325.db2.gz OVYCQXXMQKRIEF-UHFFFAOYSA-N -1 1 355.357 2.637 10 5 FFBEMM CCc1csc([C@@H]2CCCN(C(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)C2)n1 ZINC000187092994 510050506 /nfs/dbraw/zinc/05/05/06/510050506.db2.gz JFFXDBJVIUXCTJ-SNVBAGLBSA-N -1 1 362.411 2.734 10 5 FFBEMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-][C@@H]1COc2ccccc21 ZINC000194622219 510449871 /nfs/dbraw/zinc/44/98/71/510449871.db2.gz XIIZAJVFKWJZOS-LLVKDONJSA-N -1 1 354.771 2.660 10 5 FFBEMM O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-]CCCc1cccc(F)c1 ZINC000109345783 728526339 /nfs/dbraw/zinc/52/63/39/728526339.db2.gz HIMRYPLGZKTFQS-UHFFFAOYSA-N -1 1 356.350 2.784 10 5 FFBEMM O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CCC[C@@H](c2cc(F)ccc2F)C1 ZINC000188261714 510675500 /nfs/dbraw/zinc/67/55/00/510675500.db2.gz VIWQIIODMCTEHQ-SNVBAGLBSA-N -1 1 363.320 2.993 10 5 FFBEMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(-c2ncon2)c1 ZINC000158760668 508749966 /nfs/dbraw/zinc/74/99/66/508749966.db2.gz RAIPMUSOHQTQRO-UHFFFAOYSA-N -1 1 360.351 2.754 10 5 FFBEMM O=C(N[C@H](Cc1ccccc1)C(F)(F)F)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000150920623 508922215 /nfs/dbraw/zinc/92/22/15/508922215.db2.gz AAYMGHSUFWWMMV-GFCCVEGCSA-N -1 1 355.272 2.599 10 5 FFBEMM COc1ccc([C@@H]2C[C@H](C)N(C(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)C2)cc1 ZINC000193604326 509986677 /nfs/dbraw/zinc/98/66/77/509986677.db2.gz SRMSSZZKTGQTGH-SMDDNHRTSA-N -1 1 357.366 2.722 10 5 FFBEMM C[C@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])[C@H]1COc2ccccc21 ZINC000167550770 509634094 /nfs/dbraw/zinc/63/40/94/509634094.db2.gz LMOUJJUNBLYJHT-CMPLNLGQSA-N -1 1 366.370 2.577 10 5 FFBEMM C[C@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])[C@@H]1COc2ccccc21 ZINC000167550524 509634669 /nfs/dbraw/zinc/63/46/69/509634669.db2.gz LMOUJJUNBLYJHT-JQWIXIFHSA-N -1 1 366.370 2.577 10 5 FFBEMM O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CCC[C@H](c2cc(F)ccc2F)C1 ZINC000188261744 510675702 /nfs/dbraw/zinc/67/57/02/510675702.db2.gz VIWQIIODMCTEHQ-JTQLQIEISA-N -1 1 363.320 2.993 10 5 FFBEMM COc1ccc([C@@H]2C[C@@H](C)N(C(=O)c3cc([N+](=O)[O-])c[n-]c3=O)C2)cc1 ZINC000131769604 251018421 /nfs/dbraw/zinc/01/84/21/251018421.db2.gz XGYHGQXRCGTGNS-DGCLKSJQSA-N -1 1 357.366 2.722 10 5 FFBEMM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)c(F)c1F ZINC000007708508 506584533 /nfs/dbraw/zinc/58/45/33/506584533.db2.gz UQBNOOQHNQREKL-UHFFFAOYSA-N -1 1 362.285 2.822 10 5 FFBEMM CCc1csc([C@@H]2CCCN(C(=O)c3cc([N+](=O)[O-])c[n-]c3=O)C2)n1 ZINC000113440017 508268163 /nfs/dbraw/zinc/26/81/63/508268163.db2.gz YLLFAIXZKSISNX-SNVBAGLBSA-N -1 1 362.411 2.734 10 5 FFBEMM COc1ccccc1CC1CCN(C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)CC1 ZINC000102483346 250111988 /nfs/dbraw/zinc/11/19/88/250111988.db2.gz JUDZRQPZCZSFCP-UHFFFAOYSA-N -1 1 371.393 2.799 10 5 FFBEMM C[C@H](COCc1ccccc1)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000173791913 509781487 /nfs/dbraw/zinc/78/14/87/509781487.db2.gz DUCADMLFQJVGIB-LLVKDONJSA-N -1 1 356.425 2.540 10 5 FFBEMM O=C1[N-]C(=S)NC1=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000033347957 208089646 /nfs/dbraw/zinc/08/96/46/208089646.db2.gz KKMUVOQRACFRHO-DHDCSXOGSA-N -1 1 355.375 2.519 10 5 FFBEMM Cc1ccc(OCCC[N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)cc1 ZINC000101578375 508248535 /nfs/dbraw/zinc/24/85/35/508248535.db2.gz FWJSRRUPVXVEJX-UHFFFAOYSA-N -1 1 356.425 2.712 10 5 FFBEMM Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1cccc(-c2ncon2)c1 ZINC000195449919 510830316 /nfs/dbraw/zinc/83/03/16/510830316.db2.gz AKXSGJWFRUNHMU-UHFFFAOYSA-N -1 1 360.351 2.754 10 5 FFBEMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@H](c2cc(F)ccc2F)C1 ZINC000191534994 510710095 /nfs/dbraw/zinc/71/00/95/510710095.db2.gz KYFZBQABFDCACD-JTQLQIEISA-N -1 1 363.320 2.993 10 5 FFBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2cc(-c3ccccc3)on2)s1 ZINC000102660283 508281009 /nfs/dbraw/zinc/28/10/09/508281009.db2.gz OMUMNTNRKNOBRC-UHFFFAOYSA-N -1 1 365.392 2.790 10 5 FFBEMM O=C(Nc1cc(Cl)cc([N+](=O)[O-])c1[O-])[C@H]1CCCN1C1CCOCC1 ZINC000180789467 510110058 /nfs/dbraw/zinc/11/00/58/510110058.db2.gz FGHWHPUZIQYZEH-CYBMUJFWSA-N -1 1 369.805 2.536 10 5 FFBEMM O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)[N-][C@@H]1COc2ccccc21 ZINC000171091815 728996990 /nfs/dbraw/zinc/99/69/90/728996990.db2.gz AGURBUPIHFBPIC-LLVKDONJSA-N -1 1 354.771 2.660 10 5 FFBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccc(F)c(Cl)c2)s1 ZINC000101582170 508249124 /nfs/dbraw/zinc/24/91/24/508249124.db2.gz ZATYHFWAIGZPIA-UHFFFAOYSA-N -1 1 350.780 2.927 10 5 FFBEMM NC(=O)c1c(O)cc2cc3cc4cccc(O)c4c(O)c3c(O)c2c1[O-] ZINC000014647667 560223845 /nfs/dbraw/zinc/22/38/45/560223845.db2.gz ZZAJNFHIGVVCFT-UHFFFAOYSA-N -1 1 351.314 2.773 10 5 in-vitro FFBEMM O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)[N-][C@H]1COc2ccccc21 ZINC000171091821 728996766 /nfs/dbraw/zinc/99/67/66/728996766.db2.gz AGURBUPIHFBPIC-NSHDSACASA-N -1 1 354.771 2.660 10 5 FFBEMM CC(C)[C@@H](C)[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000038039674 208197912 /nfs/dbraw/zinc/19/79/12/208197912.db2.gz WTUZKSMJLYTWME-MRVPVSSYSA-N -1 1 351.222 2.680 10 5 FFBEMM Cc1ncc([N+](=O)[O-])cc1C(=O)[N-]c1nc(Cc2ccccc2)ns1 ZINC000107198025 507837914 /nfs/dbraw/zinc/83/79/14/507837914.db2.gz LPOKPTJWLJWYRI-UHFFFAOYSA-N -1 1 355.379 2.993 10 5 FFBEMM CC1(C)CO[C@H](c2ccccc2)CN1C(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000188383015 510740098 /nfs/dbraw/zinc/74/00/98/510740098.db2.gz JWVUWWJBXHCMTG-HNNXBMFYSA-N -1 1 357.366 2.688 10 5 FFBEMM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-][C@H]1COc2ccccc21 ZINC000058507052 507429941 /nfs/dbraw/zinc/42/99/41/507429941.db2.gz KUMRBMUAFVHFIC-NSHDSACASA-N -1 1 354.771 2.660 10 5 FFBEMM CC(=O)Nc1ccc([N-]c2c3nonc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000020310072 211273010 /nfs/dbraw/zinc/27/30/10/211273010.db2.gz JBAQITDWWUWYOY-UHFFFAOYSA-N -1 1 358.270 2.741 10 5 FFBEMM CNC(=O)[C@H]([N-]c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(C)C ZINC000301791514 258067930 /nfs/dbraw/zinc/06/79/30/258067930.db2.gz QWKBLLUDHRYCAE-SNVBAGLBSA-N -1 1 364.280 2.704 10 5 FFBEMM CC(C)(C)c1csc(C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)n1 ZINC000104756028 508344990 /nfs/dbraw/zinc/34/49/90/508344990.db2.gz YDPPZLZUUKTUFO-UHFFFAOYSA-N -1 1 361.470 2.889 10 5 FFBEMM C[C@@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)c1cccc(Br)c1 ZINC000186889069 509930852 /nfs/dbraw/zinc/93/08/52/509930852.db2.gz QPJUXRYOCUDRMA-MRVPVSSYSA-N -1 1 366.171 2.949 10 5 FFBEMM COc1ccc([C@@H]2C[C@@H](C)N(C(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)C2)cc1 ZINC000193604307 509986317 /nfs/dbraw/zinc/98/63/17/509986317.db2.gz SRMSSZZKTGQTGH-BXUZGUMPSA-N -1 1 357.366 2.722 10 5 FFBEMM COC(=O)c1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000101629054 222279634 /nfs/dbraw/zinc/27/96/34/222279634.db2.gz XSTVTYVFHJHMLX-UHFFFAOYSA-N -1 1 362.254 2.941 10 5 FFBEMM O=C([O-])c1ccc([N+](=O)[O-])c(N2CC3(CN(Cc4ccccc4)C3)C2)c1 ZINC000706141960 977308595 /nfs/dbraw/zinc/30/85/95/977308595.db2.gz JVDUOIAYZSHHCG-UHFFFAOYSA-N -1 1 353.378 2.615 10 5 FFBEMM COc1ccc([C@H]2C[C@H](C)N(C(=O)c3cc([N+](=O)[O-])c[n-]c3=O)C2)cc1 ZINC000131769383 251018475 /nfs/dbraw/zinc/01/84/75/251018475.db2.gz XGYHGQXRCGTGNS-AAEUAGOBSA-N -1 1 357.366 2.722 10 5 FFBEMM CCc1csc([C@H]2CCCN(C(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)C2)n1 ZINC000187093014 510050675 /nfs/dbraw/zinc/05/06/75/510050675.db2.gz JFFXDBJVIUXCTJ-JTQLQIEISA-N -1 1 362.411 2.734 10 5 FFBEMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@@H](c2cc(F)ccc2F)C1 ZINC000191534979 510710007 /nfs/dbraw/zinc/71/00/07/510710007.db2.gz KYFZBQABFDCACD-SNVBAGLBSA-N -1 1 363.320 2.993 10 5 FFBEMM CCOc1ccc(C[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])cc1F ZINC000106233599 728510330 /nfs/dbraw/zinc/51/03/30/728510330.db2.gz MBFXXVCVNSSPIG-UHFFFAOYSA-N -1 1 372.349 2.750 10 5 FFBEMM CCc1nc(C[N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cs1 ZINC000107704043 507864009 /nfs/dbraw/zinc/86/40/09/507864009.db2.gz HVHDYJYBTKGBTG-UHFFFAOYSA-N -1 1 361.832 2.746 10 5 FFBEMM COc1ccc([C@H]2C[C@@H](C)N(C(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)C2)cc1 ZINC000193604279 509987356 /nfs/dbraw/zinc/98/73/56/509987356.db2.gz SRMSSZZKTGQTGH-RISCZKNCSA-N -1 1 357.366 2.722 10 5 FFBEMM COc1ccc([C@H]2C[C@H](C)N(C(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)C2)cc1 ZINC000193604296 509987201 /nfs/dbraw/zinc/98/72/01/509987201.db2.gz SRMSSZZKTGQTGH-FZMZJTMJSA-N -1 1 357.366 2.722 10 5 FFBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C[C@@H]2CCOc3ccccc32)s1 ZINC000108875229 507922445 /nfs/dbraw/zinc/92/24/45/507922445.db2.gz YGJZXQCVOPDDQL-JTQLQIEISA-N -1 1 354.409 2.501 10 5 FFBEMM Cc1cc(N2CC3(CN(Cc4ccccc4)C3)C2)c(C(=O)[O-])cc1[N+](=O)[O-] ZINC000721042747 978092740 /nfs/dbraw/zinc/09/27/40/978092740.db2.gz SASNZERHBWGOEL-UHFFFAOYSA-N -1 1 367.405 2.924 10 5 FFBEMM CNc1ccc(C([O-])=C2c3ccccc3N(C(C)=O)C2=O)cc1[N+](=O)[O-] ZINC000204209597 509235317 /nfs/dbraw/zinc/23/53/17/509235317.db2.gz YYTFFZCEAXSMBR-MSUUIHNZSA-N -1 1 353.334 2.956 10 5 FFBEMM COc1ccc([C@H]2C[C@@H](C)N(C(=O)c3cc([N+](=O)[O-])c[n-]c3=O)C2)cc1 ZINC000131769151 251018483 /nfs/dbraw/zinc/01/84/83/251018483.db2.gz XGYHGQXRCGTGNS-YPMHNXCESA-N -1 1 357.366 2.722 10 5 FFBEMM O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CCC(Nc2ccccc2F)CC1 ZINC000174144665 509969864 /nfs/dbraw/zinc/96/98/64/509969864.db2.gz RVPWVQSMFITIFC-UHFFFAOYSA-N -1 1 360.345 2.551 10 5 FFBEMM O=C([O-])c1ccc(Nc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])cc1 ZINC000040586491 205073168 /nfs/dbraw/zinc/07/31/68/205073168.db2.gz QLDYNUBIQXWCQJ-UHFFFAOYSA-N -1 1 352.310 2.965 10 5 FFBEMM CN(C)N=c1nc[n-]c(Oc2ccc(Br)cc2)c1[N+](=O)[O-] ZINC000040629044 205074749 /nfs/dbraw/zinc/07/47/49/205074749.db2.gz OZDZHHZTRBKVKC-UHFFFAOYSA-N -1 1 354.164 2.828 10 5 FFBEMM C[C@@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])[C@@H]1COc2ccccc21 ZINC000167550657 509635363 /nfs/dbraw/zinc/63/53/63/509635363.db2.gz LMOUJJUNBLYJHT-PWSUYJOCSA-N -1 1 366.370 2.577 10 5 FFBEMM CC(C)c1nc(CC[N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)cs1 ZINC000102412737 508274965 /nfs/dbraw/zinc/27/49/65/508274965.db2.gz ISSYDIAJLQPDKV-UHFFFAOYSA-N -1 1 361.470 2.757 10 5 FFBEMM CC[C@@H](NC(=O)c1nc2ccccc2c(=O)[n-]1)c1cccc([N+](=O)[O-])c1 ZINC000175187530 510522863 /nfs/dbraw/zinc/52/28/63/510522863.db2.gz HHJOXUXZZCSRCI-CQSZACIVSA-N -1 1 352.350 2.712 10 5 FFBEMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-][C@H]1COc2ccccc21 ZINC000194622233 510449023 /nfs/dbraw/zinc/44/90/23/510449023.db2.gz XIIZAJVFKWJZOS-NSHDSACASA-N -1 1 354.771 2.660 10 5 FFBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C[C@H]2CCOc3ccccc32)s1 ZINC000108875232 507922794 /nfs/dbraw/zinc/92/27/94/507922794.db2.gz YGJZXQCVOPDDQL-SNVBAGLBSA-N -1 1 354.409 2.501 10 5 FFBEMM COc1cc(F)c([N+](=O)[O-])c(NCCn2c(C3CC3)n[n-]c2=S)c1 ZINC000092663499 508091912 /nfs/dbraw/zinc/09/19/12/508091912.db2.gz ULECFAJJYSQYCT-UHFFFAOYSA-N -1 1 353.379 2.986 10 5 FFBEMM COC(=O)c1ccccc1[N-]c1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-] ZINC000040645717 208261102 /nfs/dbraw/zinc/26/11/02/208261102.db2.gz IMSXOUVNOQYPBC-UHFFFAOYSA-N -1 1 368.353 2.718 10 5 FFBEMM O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-][C@@H]1CCOc2ccccc21 ZINC000047671166 507375973 /nfs/dbraw/zinc/37/59/73/507375973.db2.gz HXLURMRVGRGFAZ-GFCCVEGCSA-N -1 1 352.343 2.536 10 5 FFBEMM C[C@H](COCc1ccccc1)[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-] ZINC000173795596 729054402 /nfs/dbraw/zinc/05/44/02/729054402.db2.gz GHHKLJQOJNDXEA-GFCCVEGCSA-N -1 1 368.386 2.618 10 5 FFBEMM C[C@@H](COCc1ccccc1)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000173791900 509780974 /nfs/dbraw/zinc/78/09/74/509780974.db2.gz DUCADMLFQJVGIB-NSHDSACASA-N -1 1 356.425 2.540 10 5 FFBEMM O=C(N[C@@H](Cc1ccccc1)C(F)(F)F)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000150920579 508922344 /nfs/dbraw/zinc/92/23/44/508922344.db2.gz AAYMGHSUFWWMMV-LBPRGKRZSA-N -1 1 355.272 2.599 10 5 FFBEMM CC1(C)CO[C@@H](c2ccccc2)CN1C(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000188383032 510740105 /nfs/dbraw/zinc/74/01/05/510740105.db2.gz JWVUWWJBXHCMTG-OAHLLOKOSA-N -1 1 357.366 2.688 10 5 FFBEMM O=C(N[C@@H](Cc1ccccc1)C(F)(F)F)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000185864029 509393796 /nfs/dbraw/zinc/39/37/96/509393796.db2.gz DKSMOSYJEYMDMD-LBPRGKRZSA-N -1 1 355.272 2.599 10 5 FFBEMM C[C@@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])[C@H]1COc2ccccc21 ZINC000167550879 509634852 /nfs/dbraw/zinc/63/48/52/509634852.db2.gz LMOUJJUNBLYJHT-ZYHUDNBSSA-N -1 1 366.370 2.577 10 5 FFBEMM COC(=O)c1cccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000101629058 222279434 /nfs/dbraw/zinc/27/94/34/222279434.db2.gz UYNLELXFISMEGB-UHFFFAOYSA-N -1 1 362.254 2.941 10 5 FFBEMM O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-][C@H]1CCOc2ccccc21 ZINC000047671167 507376340 /nfs/dbraw/zinc/37/63/40/507376340.db2.gz HXLURMRVGRGFAZ-LBPRGKRZSA-N -1 1 352.343 2.536 10 5 FFBEMM C[C@@H](COCc1ccccc1)[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-] ZINC000173795585 729054356 /nfs/dbraw/zinc/05/43/56/729054356.db2.gz GHHKLJQOJNDXEA-LBPRGKRZSA-N -1 1 368.386 2.618 10 5 FFBEMM COc1cc(-c2nnc(-c3ccc([O-])c([N+](=O)[O-])c3)[nH]2)cc(OC)c1OC ZINC000072237679 507770906 /nfs/dbraw/zinc/77/09/06/507770906.db2.gz FGNWQWXQONZXRX-UHFFFAOYSA-N -1 1 372.337 2.778 10 5 FFBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C2CCN(c3cccs3)CC2)s1 ZINC000119320223 508772434 /nfs/dbraw/zinc/77/24/34/508772434.db2.gz SRSMQHZYVXRIOM-UHFFFAOYSA-N -1 1 373.481 2.665 10 5 FFBEMM Cc1ccccc1OCCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000104752395 508344499 /nfs/dbraw/zinc/34/44/99/508344499.db2.gz ZRNQLCKFTHMVEP-UHFFFAOYSA-N -1 1 356.425 2.712 10 5 FFBEMM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc(F)c(F)cc1F ZINC000105390017 508372312 /nfs/dbraw/zinc/37/23/12/508372312.db2.gz CVTJUYYJJLPMIW-UHFFFAOYSA-N -1 1 362.285 2.822 10 5 FFBEMM C[C@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)c1ccccc1Br ZINC000186748354 509888374 /nfs/dbraw/zinc/88/83/74/509888374.db2.gz XAUSYTCNESGZLF-QMMMGPOBSA-N -1 1 366.171 2.949 10 5 FFBEMM O=C([N-]c1nnc(-c2cccnc2)s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000040311698 211740093 /nfs/dbraw/zinc/74/00/93/211740093.db2.gz PBWNUDFMTCVRBE-UHFFFAOYSA-N -1 1 372.322 2.669 10 5 FFBEMM CC[C@H](NC(=O)c1nc2ccccc2c(=O)[n-]1)c1cccc([N+](=O)[O-])c1 ZINC000090090283 507907854 /nfs/dbraw/zinc/90/78/54/507907854.db2.gz HHJOXUXZZCSRCI-AWEZNQCLSA-N -1 1 352.350 2.712 10 5 FFBEMM Cc1cc(N2CCN(Cc3ccccc3)CC2)c(C(=O)[O-])cc1[N+](=O)[O-] ZINC000721046577 978093223 /nfs/dbraw/zinc/09/32/23/978093223.db2.gz RRVGVAOUBSUNBM-UHFFFAOYSA-N -1 1 355.394 2.924 10 5 FFBEMM COc1ccc([C@@H]2C[C@H](C)N(C(=O)c3cc([N+](=O)[O-])c[n-]c3=O)C2)cc1 ZINC000131769786 251018300 /nfs/dbraw/zinc/01/83/00/251018300.db2.gz XGYHGQXRCGTGNS-WCQYABFASA-N -1 1 357.366 2.722 10 5 FFBEMM O=C(N[C@H](Cc1ccccc1)C(F)(F)F)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000185864047 509394065 /nfs/dbraw/zinc/39/40/65/509394065.db2.gz DKSMOSYJEYMDMD-GFCCVEGCSA-N -1 1 355.272 2.599 10 5 FFBEMM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-][C@@H]1COc2ccccc21 ZINC000194623285 510451651 /nfs/dbraw/zinc/45/16/51/510451651.db2.gz KUMRBMUAFVHFIC-LLVKDONJSA-N -1 1 354.771 2.660 10 5 FFBEMM Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3ncon3)c2)cc1[N+](=O)[O-] ZINC000158763095 508749730 /nfs/dbraw/zinc/74/97/30/508749730.db2.gz LDHZREYMEZGDSC-UHFFFAOYSA-N -1 1 360.351 2.754 10 5 FFBEMM CCc1csc([C@H]2CCCN(C(=O)c3cc([N+](=O)[O-])c[n-]c3=O)C2)n1 ZINC000113440020 508267839 /nfs/dbraw/zinc/26/78/39/508267839.db2.gz YLLFAIXZKSISNX-JTQLQIEISA-N -1 1 362.411 2.734 10 5 FFBEMM C[C@@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)c1ccccc1Br ZINC000186748372 509887267 /nfs/dbraw/zinc/88/72/67/509887267.db2.gz XAUSYTCNESGZLF-MRVPVSSYSA-N -1 1 366.171 2.949 10 5 FFBEMM C[C@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)c1cccc(Br)c1 ZINC000186889050 509931852 /nfs/dbraw/zinc/93/18/52/509931852.db2.gz QPJUXRYOCUDRMA-QMMMGPOBSA-N -1 1 366.171 2.949 10 5 FFBEMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC(Nc2ccccc2F)CC1 ZINC000193627845 509998318 /nfs/dbraw/zinc/99/83/18/509998318.db2.gz MCJMCHPRMMAXIS-UHFFFAOYSA-N -1 1 360.345 2.551 10 5 FFBEMM O=C(Nc1cc(Cl)cc([N+](=O)[O-])c1[O-])[C@@H]1CCCN1C1CCOCC1 ZINC000180789345 510109591 /nfs/dbraw/zinc/10/95/91/510109591.db2.gz FGHWHPUZIQYZEH-ZDUSSCGKSA-N -1 1 369.805 2.536 10 5 FFBEMM CC(C)[C@H](C)[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000038039675 727933655 /nfs/dbraw/zinc/93/36/55/727933655.db2.gz WTUZKSMJLYTWME-QMMMGPOBSA-N -1 1 351.222 2.680 10 5 FFBEMM