smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000005637621 518352011 /nfs/dbraw/zinc/35/20/11/518352011.db2.gz JPMABUMFHYITKY-UHFFFAOYSA-N 1 2 362.411 1.720 50 5 FDBALO CC(C)CNC(=O)CN1CC[NH+](CCOc2cccc([N+](=O)[O-])c2)CC1 ZINC000040105727 519640240 /nfs/dbraw/zinc/64/02/40/519640240.db2.gz WKLJJASULVKVOV-UHFFFAOYSA-N 1 2 364.446 1.363 50 5 FDBALO CCn1cc([N+](=O)[O-])c(C(=O)Nc2cccc(C[NH+]3CCOCC3)c2)n1 ZINC000020602236 523485228 /nfs/dbraw/zinc/48/52/28/523485228.db2.gz BWXRHPZCCJPUFY-UHFFFAOYSA-N 1 2 359.386 1.896 50 5 FDBALO C[C@H](c1nc(-c2nc[nH]n2)no1)[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000078970779 523681964 /nfs/dbraw/zinc/68/19/64/523681964.db2.gz SBRXLVMGLIZTSY-LLVKDONJSA-N 1 2 370.373 1.646 50 5 FDBALO Cc1cccc(Nc2nc(NCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])c1 ZINC000020291784 524700120 /nfs/dbraw/zinc/70/01/20/524700120.db2.gz JIQZMPSAHOZAAI-UHFFFAOYSA-N 1 2 373.417 1.763 50 5 FDBALO O=[N+]([O-])c1cc(S(=O)(=O)NCCC[NH+]2CCOCC2)ccc1Cl ZINC000020268114 527339305 /nfs/dbraw/zinc/33/93/05/527339305.db2.gz QRKFYUKUGTZALL-UHFFFAOYSA-N 1 2 363.823 1.249 50 5 FDBALO C[C@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000026483156 519124023 /nfs/dbraw/zinc/12/40/23/519124023.db2.gz WNBJGQNXPXOHJB-HOCLYGCPSA-N 1 2 361.446 1.807 50 5 FDBALO O=C(C[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)N1CCOCC1 ZINC000054959729 523724692 /nfs/dbraw/zinc/72/46/92/523724692.db2.gz WXQAWAJLXUBKQO-UHFFFAOYSA-N 1 2 368.821 1.229 50 5 FDBALO O=[N+]([O-])c1ccc(S(=O)(=O)C[C@H](CN2CCCC2)[NH+]2CCCC2)cc1 ZINC000002855762 204063553 /nfs/dbraw/zinc/06/35/53/204063553.db2.gz BZEKZLWWRJVDTR-INIZCTEOSA-N 1 2 367.471 1.929 50 5 FDBALO CC[C@@](C)(CNC(=O)c1cc(F)cc([N+](=O)[O-])c1N)[NH+]1CCOCC1 ZINC000040152816 205060116 /nfs/dbraw/zinc/06/01/16/205060116.db2.gz KQDAPJNJECEBRA-INIZCTEOSA-N 1 2 354.382 1.547 50 5 FDBALO C[N@@H+]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1 ZINC000004087037 206165308 /nfs/dbraw/zinc/16/53/08/206165308.db2.gz MDTNEKOCBFRUJT-UHFFFAOYSA-N 1 2 360.395 1.995 50 5 FDBALO C[N@H+]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1 ZINC000004087037 206165313 /nfs/dbraw/zinc/16/53/13/206165313.db2.gz MDTNEKOCBFRUJT-UHFFFAOYSA-N 1 2 360.395 1.995 50 5 FDBALO CN1CC[NH+](CCCN2C(=O)CS[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004906016 206185409 /nfs/dbraw/zinc/18/54/09/206185409.db2.gz QGPWMGQFLHUUKX-QGZVFWFLSA-N 1 2 364.471 1.806 50 5 FDBALO C[NH+](C)[C@H](CNC(=O)c1cc([N+](=O)[O-])c[nH]c1=O)c1ccccc1Cl ZINC000024981155 519026826 /nfs/dbraw/zinc/02/68/26/519026826.db2.gz XPKJXBMMDDCYEK-CQSZACIVSA-N 1 2 364.789 1.969 50 5 FDBALO Cc1nn(C)c(N2CC[NH+](CC(=O)N3CCCC[C@H]3C)CC2)c1[N+](=O)[O-] ZINC000095356512 525032011 /nfs/dbraw/zinc/03/20/11/525032011.db2.gz OXHZRRNCVABAQT-CYBMUJFWSA-N 1 2 364.450 1.160 50 5 FDBALO COC(=O)CC[N@@H+]1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C[C@@H]1C ZINC000095992834 525114350 /nfs/dbraw/zinc/11/43/50/525114350.db2.gz DMPILVPCXOSDRE-NSHDSACASA-N 1 2 369.805 1.958 50 5 FDBALO COC(=O)CC[N@H+]1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C[C@@H]1C ZINC000095992834 525114357 /nfs/dbraw/zinc/11/43/57/525114357.db2.gz DMPILVPCXOSDRE-NSHDSACASA-N 1 2 369.805 1.958 50 5 FDBALO CC(C)c1n[nH]c(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)c1[N+](=O)[O-] ZINC000084622406 535323741 /nfs/dbraw/zinc/32/37/41/535323741.db2.gz OJRANZLVDYGIIC-UHFFFAOYSA-N 1 2 374.401 1.603 50 5 FDBALO O=C(Cc1ccccc1[N+](=O)[O-])NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000025290368 132913317 /nfs/dbraw/zinc/91/33/17/132913317.db2.gz QUVJQCJPIDJPHG-UHFFFAOYSA-N 1 2 356.382 1.685 50 5 FDBALO CN1CCN(c2c(Cl)c(N3CC[NH+](C)CC3)ccc2[N+](=O)[O-])CC1 ZINC000004183678 518288505 /nfs/dbraw/zinc/28/85/05/518288505.db2.gz CJOVTHJMUNPOJT-UHFFFAOYSA-N 1 2 353.854 1.752 50 5 FDBALO O=C(COc1cc(F)ccc1[N+](=O)[O-])N1CCN(c2cccc[nH+]2)CC1 ZINC000008469774 518475797 /nfs/dbraw/zinc/47/57/97/518475797.db2.gz BFFLEPDTCSMVIX-UHFFFAOYSA-N 1 2 360.345 1.857 50 5 FDBALO COc1ccc(NC(=O)NCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000026225215 519110221 /nfs/dbraw/zinc/11/02/21/519110221.db2.gz FHFGNDVLBKHTGE-TXEJJXNPSA-N 1 2 352.391 1.834 50 5 FDBALO COc1ccc(NC(=O)NCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000026225215 519110224 /nfs/dbraw/zinc/11/02/24/519110224.db2.gz FHFGNDVLBKHTGE-TXEJJXNPSA-N 1 2 352.391 1.834 50 5 FDBALO O=[N+]([O-])c1ccc(CC[NH+]2CCN(S(=O)(=O)N3CCCC3)CC2)cc1 ZINC000052536472 206221312 /nfs/dbraw/zinc/22/13/12/206221312.db2.gz NVQAARKAILIUCR-UHFFFAOYSA-N 1 2 368.459 1.096 50 5 FDBALO Cc1n[nH]c(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)Cc2ccccc2)c1[N+](=O)[O-] ZINC000089522601 525468637 /nfs/dbraw/zinc/46/86/37/525468637.db2.gz QOFUKGLPKARIRA-CYBMUJFWSA-N 1 2 354.370 1.933 50 5 FDBALO Cc1n[nH]c(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)Cc2ccccc2)c1[N+](=O)[O-] ZINC000089522601 525468646 /nfs/dbraw/zinc/46/86/46/525468646.db2.gz QOFUKGLPKARIRA-CYBMUJFWSA-N 1 2 354.370 1.933 50 5 FDBALO CNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000008710417 207243985 /nfs/dbraw/zinc/24/39/85/207243985.db2.gz JUQXTCKGZQVLRK-UHFFFAOYSA-N 1 2 371.397 1.798 50 5 FDBALO CNc1ccc(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cc1[N+](=O)[O-] ZINC000010992037 518547900 /nfs/dbraw/zinc/54/79/00/518547900.db2.gz NPKOFBLDUHNMEB-UHFFFAOYSA-N 1 2 371.397 1.798 50 5 FDBALO C[C@@H]1CN(C(=O)C[NH+]2CCN(c3ccccc3[N+](=O)[O-])CC2)C[C@H](C)O1 ZINC000014086458 518674676 /nfs/dbraw/zinc/67/46/76/518674676.db2.gz AVSLLWVBSDRRDZ-GASCZTMLSA-N 1 2 362.430 1.353 50 5 FDBALO C[C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000026840768 519141314 /nfs/dbraw/zinc/14/13/14/519141314.db2.gz UHXGXHZAYIZSJM-YNEHKIRRSA-N 1 2 357.432 1.371 50 5 FDBALO CS(=O)(=O)NC[C@H]1CCC[N@H+](Cn2ncc3ccc([N+](=O)[O-])cc32)C1 ZINC000048273951 570939474 /nfs/dbraw/zinc/93/94/74/570939474.db2.gz HYCBLRHVFYRLNK-GFCCVEGCSA-N 1 2 367.431 1.163 50 5 FDBALO CS(=O)(=O)NC[C@H]1CCC[N@@H+](Cn2ncc3ccc([N+](=O)[O-])cc32)C1 ZINC000048273951 570939478 /nfs/dbraw/zinc/93/94/78/570939478.db2.gz HYCBLRHVFYRLNK-GFCCVEGCSA-N 1 2 367.431 1.163 50 5 FDBALO C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[NH+]1CCC(C(N)=O)CC1 ZINC000006079167 207128360 /nfs/dbraw/zinc/12/83/60/207128360.db2.gz SYUASIYKYCCSGO-SECBINFHSA-N 1 2 354.794 1.773 50 5 FDBALO Cc1ncc([N+](=O)[O-])cc1C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000032903406 208054862 /nfs/dbraw/zinc/05/48/62/208054862.db2.gz AUQZMBRFNYENGV-QGZVFWFLSA-N 1 2 370.409 1.929 50 5 FDBALO Cc1ncc([N+](=O)[O-])cc1C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000032903406 208054867 /nfs/dbraw/zinc/05/48/67/208054867.db2.gz AUQZMBRFNYENGV-QGZVFWFLSA-N 1 2 370.409 1.929 50 5 FDBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC3CCCC3)c([N+](=O)[O-])c2)CC1 ZINC000034859015 208110886 /nfs/dbraw/zinc/11/08/86/208110886.db2.gz COPRZYIFFQBHSZ-UHFFFAOYSA-N 1 2 368.459 1.885 50 5 FDBALO Cc1cn2c([nH+]1)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C)C2 ZINC000084101450 571072520 /nfs/dbraw/zinc/07/25/20/571072520.db2.gz NAGAFWXGMZERHU-LBPRGKRZSA-N 1 2 350.400 1.701 50 5 FDBALO Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000046033971 209328349 /nfs/dbraw/zinc/32/83/49/209328349.db2.gz IOBUKYJAZAEWGY-ZIAGYGMSSA-N 1 2 371.459 1.681 50 5 FDBALO Cc1nn(C)c(N2CC[NH+](CC(=O)N3CCCC[C@@H]3C)CC2)c1[N+](=O)[O-] ZINC000095356511 209026520 /nfs/dbraw/zinc/02/65/20/209026520.db2.gz OXHZRRNCVABAQT-ZDUSSCGKSA-N 1 2 364.450 1.160 50 5 FDBALO NS(=O)(=O)c1ccc(N2CCC(n3cc[nH+]c3)CC2)c([N+](=O)[O-])c1 ZINC000058434645 136131827 /nfs/dbraw/zinc/13/18/27/136131827.db2.gz WAINBEJKKFGSEY-UHFFFAOYSA-N 1 2 351.388 1.280 50 5 FDBALO O=c1cc(C[NH+]2CCN(c3ncccc3[N+](=O)[O-])CC2)nc2ccccn12 ZINC000012915586 518642190 /nfs/dbraw/zinc/64/21/90/518642190.db2.gz NZQLOTYNIVHOIP-UHFFFAOYSA-N 1 2 366.381 1.320 50 5 FDBALO CCOC(=O)C1=C(O)NC(N2CCCCC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1 ZINC000014162910 518679629 /nfs/dbraw/zinc/67/96/29/518679629.db2.gz RFGMMIIJMZSGAZ-CABCVRRESA-N 1 2 374.397 1.787 50 5 FDBALO CC(=O)c1ccc(NC[C@@H]([C@H]2CCOC2)[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000024203838 518981435 /nfs/dbraw/zinc/98/14/35/518981435.db2.gz MVOGZCLZTBTQIK-YJBOKZPZSA-N 1 2 363.414 1.947 50 5 FDBALO CC(=O)c1ccc(Nc2ccc(N3CCNC(=O)C3)[nH+]c2)c([N+](=O)[O-])c1 ZINC000029621504 519303882 /nfs/dbraw/zinc/30/38/82/519303882.db2.gz NXEOMBRHADLYSJ-UHFFFAOYSA-N 1 2 355.354 1.872 50 5 FDBALO COc1ccc(C(=O)NC2CC[NH+]([C@@H]3CCOC3=O)CC2)cc1[N+](=O)[O-] ZINC000095435111 209049528 /nfs/dbraw/zinc/04/95/28/209049528.db2.gz PYEVZQVIRWAPFY-CYBMUJFWSA-N 1 2 363.370 1.113 50 5 FDBALO CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](C)CC1 ZINC000004844866 518315194 /nfs/dbraw/zinc/31/51/94/518315194.db2.gz FOIYODPCFBWVDS-UHFFFAOYSA-N 1 2 356.448 1.377 50 5 FDBALO CC[C@H](C)NC(=O)C[NH+]1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1 ZINC000012942803 518643354 /nfs/dbraw/zinc/64/33/54/518643354.db2.gz KUVGYTLHLYEPJI-AWEZNQCLSA-N 1 2 374.445 1.434 50 5 FDBALO CC(=O)c1ccc(NC[C@@H]([C@@H]2CCOC2)[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000024203828 518982119 /nfs/dbraw/zinc/98/21/19/518982119.db2.gz MVOGZCLZTBTQIK-QAPCUYQASA-N 1 2 363.414 1.947 50 5 FDBALO COc1ccc([C@H](CNc2ncc([N+](=O)[O-])c(N)n2)[NH+]2CCOCC2)cc1 ZINC000032927109 519552489 /nfs/dbraw/zinc/55/24/89/519552489.db2.gz GBBNAAWXNKZERZ-AWEZNQCLSA-N 1 2 374.401 1.461 50 5 FDBALO Cc1cn2c([nH+]1)CC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C)C2 ZINC000084101448 571072529 /nfs/dbraw/zinc/07/25/29/571072529.db2.gz NAGAFWXGMZERHU-GFCCVEGCSA-N 1 2 350.400 1.701 50 5 FDBALO C[NH+](C)[C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccnc1 ZINC000057011241 521974138 /nfs/dbraw/zinc/97/41/38/521974138.db2.gz GKLZJSAFWFRVSE-OAHLLOKOSA-N 1 2 350.400 1.571 50 5 FDBALO CN(C)c1[nH+]cccc1CNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000058197640 522220955 /nfs/dbraw/zinc/22/09/55/522220955.db2.gz YDRQSKFOYYTBCI-UHFFFAOYSA-N 1 2 367.369 1.567 50 5 FDBALO Cc1n[nH]c(C(=O)N[C@H](Cc2c[nH+]c[nH]2)Cc2ccccc2)c1[N+](=O)[O-] ZINC000089522598 525468137 /nfs/dbraw/zinc/46/81/37/525468137.db2.gz QOFUKGLPKARIRA-ZDUSSCGKSA-N 1 2 354.370 1.933 50 5 FDBALO Cc1n[nH]c(C(=O)N[C@H](Cc2c[nH]c[nH+]2)Cc2ccccc2)c1[N+](=O)[O-] ZINC000089522598 525468147 /nfs/dbraw/zinc/46/81/47/525468147.db2.gz QOFUKGLPKARIRA-ZDUSSCGKSA-N 1 2 354.370 1.933 50 5 FDBALO CC[C@H](C)NC(=O)CN1CC[NH+](CCOc2cccc([N+](=O)[O-])c2)CC1 ZINC000046054400 209329059 /nfs/dbraw/zinc/32/90/59/209329059.db2.gz WFBXJOXGLUCNET-HNNXBMFYSA-N 1 2 364.446 1.506 50 5 FDBALO CCOC(=O)C1=C(O)NC(N2CCCCC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000014162907 518679442 /nfs/dbraw/zinc/67/94/42/518679442.db2.gz RFGMMIIJMZSGAZ-LSDHHAIUSA-N 1 2 374.397 1.787 50 5 FDBALO C[C@H](CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[NH+]1CCC2(CC1)OCCO2 ZINC000019913866 518840112 /nfs/dbraw/zinc/84/01/12/518840112.db2.gz MWDYMEYCEUSQDN-CYBMUJFWSA-N 1 2 370.427 1.596 50 5 FDBALO CC(C)NC(=O)C[N@@H+]1CCCN(C(=O)Nc2ccccc2[N+](=O)[O-])CC1 ZINC000028988797 519262201 /nfs/dbraw/zinc/26/22/01/519262201.db2.gz OGEGLMOKJDADNQ-UHFFFAOYSA-N 1 2 363.418 1.659 50 5 FDBALO CC(C)NC(=O)C[N@H+]1CCCN(C(=O)Nc2ccccc2[N+](=O)[O-])CC1 ZINC000028988797 519262207 /nfs/dbraw/zinc/26/22/07/519262207.db2.gz OGEGLMOKJDADNQ-UHFFFAOYSA-N 1 2 363.418 1.659 50 5 FDBALO CCOC(=O)N1CC[NH+](C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000020806481 520953448 /nfs/dbraw/zinc/95/34/48/520953448.db2.gz HPEAMBFAZMWGFT-CYBMUJFWSA-N 1 2 353.375 1.109 50 5 FDBALO CCN(CC(=O)NC(C)C)C(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000008746546 207246650 /nfs/dbraw/zinc/24/66/50/207246650.db2.gz QAHMARCBGRQTEX-UHFFFAOYSA-N 1 2 359.386 1.767 50 5 FDBALO CC(C)NC(=O)C[N@@H+]1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000032809032 208045708 /nfs/dbraw/zinc/04/57/08/208045708.db2.gz FSOKUQGTMOOBOW-UHFFFAOYSA-N 1 2 363.418 1.659 50 5 FDBALO CC(C)NC(=O)C[N@H+]1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000032809032 208045712 /nfs/dbraw/zinc/04/57/12/208045712.db2.gz FSOKUQGTMOOBOW-UHFFFAOYSA-N 1 2 363.418 1.659 50 5 FDBALO O=[N+]([O-])c1cnn(Cc2ccc(-c3[nH]n4cnc5nncc-5c4[nH+]3)cc2)c1 ZINC000017074377 518774823 /nfs/dbraw/zinc/77/48/23/518774823.db2.gz HCEDSBWPXJSTTH-UHFFFAOYSA-N 1 2 361.325 1.821 50 5 FDBALO Cc1nn(CC(=O)Nc2cccc(C[NH+]3CCOCC3)c2)c(C)c1[N+](=O)[O-] ZINC000020602166 526268245 /nfs/dbraw/zinc/26/82/45/526268245.db2.gz HKRAAUBJYLEKCT-UHFFFAOYSA-N 1 2 373.413 1.879 50 5 FDBALO CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036256690 208151500 /nfs/dbraw/zinc/15/15/00/208151500.db2.gz HMZHQNAPRSDNCT-QGZVFWFLSA-N 1 2 374.441 1.657 50 5 FDBALO CC(C)[C@@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000012753083 518631864 /nfs/dbraw/zinc/63/18/64/518631864.db2.gz PBWYVZJVBOLLSJ-CQSZACIVSA-N 1 2 357.432 1.230 50 5 FDBALO CC(C)(CNC(=O)COc1ccc(Cl)cc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000013005386 518646603 /nfs/dbraw/zinc/64/66/03/518646603.db2.gz ZEAYWVVAJMZXNF-UHFFFAOYSA-N 1 2 371.821 1.854 50 5 FDBALO NS(=O)(=O)c1ccc(NCCCCNc2cccc[nH+]2)c([N+](=O)[O-])c1 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CCCNC(=O)CN1CC[NH+](CCOc2cccc([N+](=O)[O-])c2)CC1 ZINC000036393222 519622367 /nfs/dbraw/zinc/62/23/67/519622367.db2.gz BWNCQEKQDHXGAW-UHFFFAOYSA-N 1 2 350.419 1.117 50 5 FDBALO Cc1noc(C)c1C[NH+]1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1 ZINC000036833402 519628370 /nfs/dbraw/zinc/62/83/70/519628370.db2.gz QQZDVDJJJYLMHS-UHFFFAOYSA-N 1 2 359.386 1.621 50 5 FDBALO O=[N+]([O-])c1ccc(-c2noc(CN3CCN(Cc4[nH]cc[nH+]4)CC3)n2)cc1 ZINC000078809064 523655074 /nfs/dbraw/zinc/65/50/74/523655074.db2.gz ADQYCRWTKZIJMM-UHFFFAOYSA-N 1 2 369.385 1.686 50 5 FDBALO CS(=O)(=O)c1cc(C(=O)N[C@H]2CCc3[nH+]c[nH]c3C2)cc([N+](=O)[O-])c1 ZINC000089490016 524506224 /nfs/dbraw/zinc/50/62/24/524506224.db2.gz FWSXRFFIARAKJN-JTQLQIEISA-N 1 2 364.383 1.009 50 5 FDBALO CS(=O)(=O)c1cc(C(=O)N[C@H]2CCc3[nH]c[nH+]c3C2)cc([N+](=O)[O-])c1 ZINC000089490016 524506231 /nfs/dbraw/zinc/50/62/31/524506231.db2.gz FWSXRFFIARAKJN-JTQLQIEISA-N 1 2 364.383 1.009 50 5 FDBALO NS(=O)(=O)c1ccc(Nc2ccc(N3CCCC3)[nH+]c2)c([N+](=O)[O-])c1 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COC(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(N2CCNC(=O)C2)[nH+]c1 ZINC000029621491 519304759 /nfs/dbraw/zinc/30/47/59/519304759.db2.gz FEAYUJGADXKRSR-UHFFFAOYSA-N 1 2 371.353 1.456 50 5 FDBALO O=C(NCC1CC1)[C@@H]1CCC[N@@H+](Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)C1 ZINC000048279346 570942649 /nfs/dbraw/zinc/94/26/49/570942649.db2.gz NKGXKYIEKISBCR-CYBMUJFWSA-N 1 2 374.397 1.698 50 5 FDBALO O=C(NCC1CC1)[C@@H]1CCC[N@H+](Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)C1 ZINC000048279346 570942654 /nfs/dbraw/zinc/94/26/54/570942654.db2.gz NKGXKYIEKISBCR-CYBMUJFWSA-N 1 2 374.397 1.698 50 5 FDBALO C[C@@H]1C[N@H+](C(C)(C)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000014098550 211073578 /nfs/dbraw/zinc/07/35/78/211073578.db2.gz WBDUVTHNEGSLGX-BETUJISGSA-N 1 2 371.459 1.761 50 5 FDBALO C[C@@H]1C[N@@H+](C(C)(C)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000014098550 211073580 /nfs/dbraw/zinc/07/35/80/211073580.db2.gz WBDUVTHNEGSLGX-BETUJISGSA-N 1 2 371.459 1.761 50 5 FDBALO COc1ccc([N+](=O)[O-])cc1OCC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000012905277 211005421 /nfs/dbraw/zinc/00/54/21/211005421.db2.gz CEFIVMOJRRREHF-UHFFFAOYSA-N 1 2 367.402 1.209 50 5 FDBALO CN1CC[NH+](CCCN2C(=O)CS[C@@H]2c2cccc([N+](=O)[O-])c2)CC1 ZINC000000859734 210282851 /nfs/dbraw/zinc/28/28/51/210282851.db2.gz WEQYVLCSNSTNAK-QGZVFWFLSA-N 1 2 364.471 1.806 50 5 FDBALO O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000002582441 132383718 /nfs/dbraw/zinc/38/37/18/132383718.db2.gz IHNLEZUFSZIHTI-UHFFFAOYSA-N 1 2 357.326 1.860 50 5 FDBALO COc1cc(NC(=O)C[NH+]2CCC(C(N)=O)CC2)c(C)cc1[N+](=O)[O-] ZINC000009337691 518502853 /nfs/dbraw/zinc/50/28/53/518502853.db2.gz LBMNXCWUEIQMJV-UHFFFAOYSA-N 1 2 350.375 1.048 50 5 FDBALO Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000046033970 522207541 /nfs/dbraw/zinc/20/75/41/522207541.db2.gz IOBUKYJAZAEWGY-OKILXGFUSA-N 1 2 371.459 1.681 50 5 FDBALO Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000046033970 522207551 /nfs/dbraw/zinc/20/75/51/522207551.db2.gz IOBUKYJAZAEWGY-OKILXGFUSA-N 1 2 371.459 1.681 50 5 FDBALO O=C(COc1ccccc1[N+](=O)[O-])N1CC[NH+](CCc2ccccn2)CC1 ZINC000008586505 263356744 /nfs/dbraw/zinc/35/67/44/263356744.db2.gz UWPTVOZKIFDWSH-UHFFFAOYSA-N 1 2 370.409 1.756 50 5 FDBALO Cc1nn(C)c(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-] ZINC000047330891 522498105 /nfs/dbraw/zinc/49/81/05/522498105.db2.gz HEGXZRJBHGDLMY-UHFFFAOYSA-N 1 2 359.386 1.688 50 5 FDBALO CCNc1ccc(C(=O)NCC(C)(C)[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000023408903 211390004 /nfs/dbraw/zinc/39/00/04/211390004.db2.gz OVCMPQVTMQRHBC-UHFFFAOYSA-N 1 2 350.419 1.867 50 5 FDBALO Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N(Cc1[nH+]ccn1C)C1CC1 ZINC000055257910 221063848 /nfs/dbraw/zinc/06/38/48/221063848.db2.gz LBLQTDPNHFAHRM-UHFFFAOYSA-N 1 2 350.400 1.990 50 5 FDBALO O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)[NH2+]Cc2nnc(-c3ccccc3)o2)cc1 ZINC000032819301 519543018 /nfs/dbraw/zinc/54/30/18/519543018.db2.gz PGNBGWQWTROCGD-NVXWUHKLSA-N 1 2 370.365 1.829 50 5 FDBALO CC(C)[C@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000012753088 220024422 /nfs/dbraw/zinc/02/44/22/220024422.db2.gz PBWYVZJVBOLLSJ-AWEZNQCLSA-N 1 2 357.432 1.230 50 5 FDBALO O=[N+]([O-])c1cccc(OC[C@H](O)C[NH+]2CCN(c3nccs3)CC2)c1 ZINC000024242898 518983299 /nfs/dbraw/zinc/98/32/99/518983299.db2.gz XXDUNVOFRHZYKZ-CQSZACIVSA-N 1 2 364.427 1.613 50 5 FDBALO Cc1cccc(C(=O)N2CCC[N@@H+](CC(=O)NC(C)C)CC2)c1[N+](=O)[O-] ZINC000029026455 519263723 /nfs/dbraw/zinc/26/37/23/519263723.db2.gz RJSMXFJTDUPECQ-UHFFFAOYSA-N 1 2 362.430 1.576 50 5 FDBALO Cc1cccc(C(=O)N2CCC[N@H+](CC(=O)NC(C)C)CC2)c1[N+](=O)[O-] ZINC000029026455 519263736 /nfs/dbraw/zinc/26/37/36/519263736.db2.gz RJSMXFJTDUPECQ-UHFFFAOYSA-N 1 2 362.430 1.576 50 5 FDBALO CNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036256693 519618995 /nfs/dbraw/zinc/61/89/95/519618995.db2.gz HMZHQNAPRSDNCT-KRWDZBQOSA-N 1 2 374.441 1.657 50 5 FDBALO CCN(CC)C(=O)C[N@@H+]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000040087847 519639897 /nfs/dbraw/zinc/63/98/97/519639897.db2.gz RPHUQNYBBCPGIG-UHFFFAOYSA-N 1 2 362.430 1.611 50 5 FDBALO CCN(CC)C(=O)C[N@H+]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000040087847 519639900 /nfs/dbraw/zinc/63/99/00/519639900.db2.gz RPHUQNYBBCPGIG-UHFFFAOYSA-N 1 2 362.430 1.611 50 5 FDBALO CC[C@](C)(CNC(=O)c1cc(F)cc([N+](=O)[O-])c1N)[NH+]1CCOCC1 ZINC000040152817 519641122 /nfs/dbraw/zinc/64/11/22/519641122.db2.gz KQDAPJNJECEBRA-MRXNPFEDSA-N 1 2 354.382 1.547 50 5 FDBALO O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CC[NH+](CCO)CC1 ZINC000019758150 518835928 /nfs/dbraw/zinc/83/59/28/518835928.db2.gz QBTMMSCUEZTXQX-UHFFFAOYSA-N 1 2 364.280 1.636 50 5 FDBALO C[C@@H]1CCCC[C@H]1NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000026483163 519125067 /nfs/dbraw/zinc/12/50/67/519125067.db2.gz WNBJGQNXPXOHJB-GDBMZVCRSA-N 1 2 361.446 1.807 50 5 FDBALO C[C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000026840778 519140352 /nfs/dbraw/zinc/14/03/52/519140352.db2.gz UHXGXHZAYIZSJM-JHJVBQTASA-N 1 2 357.432 1.371 50 5 FDBALO CS(=O)(=O)NC[C@@H]1CCC[N@H+](Cn2ncc3cc([N+](=O)[O-])ccc32)C1 ZINC000042108618 519682445 /nfs/dbraw/zinc/68/24/45/519682445.db2.gz XVPZCFIFSORULD-LBPRGKRZSA-N 1 2 367.431 1.163 50 5 FDBALO CS(=O)(=O)NC[C@@H]1CCC[N@@H+](Cn2ncc3cc([N+](=O)[O-])ccc32)C1 ZINC000042108618 519682447 /nfs/dbraw/zinc/68/24/47/519682447.db2.gz XVPZCFIFSORULD-LBPRGKRZSA-N 1 2 367.431 1.163 50 5 FDBALO CC(=O)NC1CCN(c2cc(C[NH+]3CCOCC3)ccc2[N+](=O)[O-])CC1 ZINC000170606586 525642393 /nfs/dbraw/zinc/64/23/93/525642393.db2.gz ZEACPNSXNJJPOZ-UHFFFAOYSA-N 1 2 362.430 1.532 50 5 FDBALO O=C(COc1ccc([N+](=O)[O-])cc1)N1CC[NH+](CCc2ccccn2)CC1 ZINC000020897235 526966766 /nfs/dbraw/zinc/96/67/66/526966766.db2.gz DWPRXCZOKKXHKD-UHFFFAOYSA-N 1 2 370.409 1.756 50 5 FDBALO COc1cc(C(=O)N2CC[NH+](C3CC3)CC2)c([N+](=O)[O-])c(OC)c1OC ZINC000057993923 221097053 /nfs/dbraw/zinc/09/70/53/221097053.db2.gz QKXLQXBTQZOSIN-UHFFFAOYSA-N 1 2 365.386 1.541 50 5 FDBALO Cc1nn(C)c(N2CC[NH+](CC(=O)N3CCCCCC3)CC2)c1[N+](=O)[O-] ZINC000047331123 522497920 /nfs/dbraw/zinc/49/79/20/522497920.db2.gz PLRPIDYPBBWWEZ-UHFFFAOYSA-N 1 2 364.450 1.161 50 5 FDBALO CC(C)(C(N)=O)[NH+]1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000075103782 522878304 /nfs/dbraw/zinc/87/83/04/522878304.db2.gz XDJAZEKMMQXVHJ-UHFFFAOYSA-N 1 2 369.809 1.662 50 5 FDBALO O=C(NCCCn1cc[nH+]c1)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000020650918 526289846 /nfs/dbraw/zinc/28/98/46/526289846.db2.gz VDAKKXUPZYJYNS-CQSZACIVSA-N 1 2 358.402 1.609 50 5 FDBALO COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(Cc1[nH+]ccn1C)C1CC1 ZINC000055257854 221064260 /nfs/dbraw/zinc/06/42/60/221064260.db2.gz DYQXMNDFKQOYRA-UHFFFAOYSA-N 1 2 366.399 1.690 50 5 FDBALO Cc1nn(CC(=O)Nc2nc3c(s2)C[N@H+](C)CC3)c(C)c1[N+](=O)[O-] ZINC000024152197 518980064 /nfs/dbraw/zinc/98/00/64/518980064.db2.gz GDOKNZUDFSMIPA-UHFFFAOYSA-N 1 2 350.404 1.491 50 5 FDBALO Cc1nn(CC(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)c(C)c1[N+](=O)[O-] ZINC000024152197 518980069 /nfs/dbraw/zinc/98/00/69/518980069.db2.gz GDOKNZUDFSMIPA-UHFFFAOYSA-N 1 2 350.404 1.491 50 5 FDBALO CNS(=O)(=O)c1ccc(Nc2ccc(N(C)C)[nH+]c2)c([N+](=O)[O-])c1 ZINC000012510747 220001658 /nfs/dbraw/zinc/00/16/58/220001658.db2.gz XZBXUMLRXXVGTL-UHFFFAOYSA-N 1 2 351.388 1.708 50 5 FDBALO C[C@H]1CCCC[C@H]1NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000026483169 519123989 /nfs/dbraw/zinc/12/39/89/519123989.db2.gz WNBJGQNXPXOHJB-GOEBONIOSA-N 1 2 361.446 1.807 50 5 FDBALO CCCNC(=O)C[NH+]1CCN(Cc2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000084756478 571099067 /nfs/dbraw/zinc/09/90/67/571099067.db2.gz FDSLRVHAMXQHBN-UHFFFAOYSA-N 1 2 354.838 1.892 50 5 FDBALO O=C(CN1CC[NH+](Cc2ccccn2)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000022011828 220374843 /nfs/dbraw/zinc/37/48/43/220374843.db2.gz WMCCZXYSSRBORU-UHFFFAOYSA-N 1 2 355.398 1.746 50 5 FDBALO Cc1noc(C)c1C[NH+]1CCN(c2ncc([N+](=O)[O-])cc2C(N)=O)CC1 ZINC000096765396 132225929 /nfs/dbraw/zinc/22/59/29/132225929.db2.gz UXPSMLPQEGDCSH-UHFFFAOYSA-N 1 2 360.374 1.016 50 5 FDBALO Cc1cccc(C(=O)N2CCC[N@H+](CC(=O)N3CCCC3)CC2)c1[N+](=O)[O-] ZINC000029024980 519263771 /nfs/dbraw/zinc/26/37/71/519263771.db2.gz ZMPYQCLFDNVDRX-UHFFFAOYSA-N 1 2 374.441 1.674 50 5 FDBALO Cc1cccc(C(=O)N2CCC[N@@H+](CC(=O)N3CCCC3)CC2)c1[N+](=O)[O-] ZINC000029024980 519263782 /nfs/dbraw/zinc/26/37/82/519263782.db2.gz ZMPYQCLFDNVDRX-UHFFFAOYSA-N 1 2 374.441 1.674 50 5 FDBALO O=C(NCC1CC1)[C@H]1CCC[N@@H+](Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)C1 ZINC000048279343 570942088 /nfs/dbraw/zinc/94/20/88/570942088.db2.gz NKGXKYIEKISBCR-ZDUSSCGKSA-N 1 2 374.397 1.698 50 5 FDBALO O=C(NCC1CC1)[C@H]1CCC[N@H+](Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)C1 ZINC000048279343 570942091 /nfs/dbraw/zinc/94/20/91/570942091.db2.gz NKGXKYIEKISBCR-ZDUSSCGKSA-N 1 2 374.397 1.698 50 5 FDBALO C[NH+](C)[C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccnc1 ZINC000057011239 221082872 /nfs/dbraw/zinc/08/28/72/221082872.db2.gz GKLZJSAFWFRVSE-HNNXBMFYSA-N 1 2 350.400 1.571 50 5 FDBALO CCNC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OCC)CC1 ZINC000048368597 136123647 /nfs/dbraw/zinc/12/36/47/136123647.db2.gz AGBROFKMWFHIHQ-UHFFFAOYSA-N 1 2 364.402 1.030 50 5 FDBALO