smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccccc1[N+](=O)[O-] ZINC000020154256 539672711 /nfs/dbraw/zinc/67/27/11/539672711.db2.gz NGSYCGIDJPTEDS-UHFFFAOYSA-N 0 3 371.353 2.165 40 5 FEBBHN Cn1cc([N+](=O)[O-])c(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1 ZINC000004565396 539388545 /nfs/dbraw/zinc/38/85/45/539388545.db2.gz SRVLWUIPRMJGMK-UHFFFAOYSA-N 0 3 373.457 2.055 40 5 FEBBHN C[C@@H]1C[C@@H](C)CN(CCCNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)C1 ZINC000151833524 206167347 /nfs/dbraw/zinc/16/73/47/206167347.db2.gz DSWLMHCEEXJUIX-HUUCEWRRSA-N 0 3 369.487 2.382 40 5 FEBBHN CC(C)(C)OC(=O)NC1CCN(C(=N)Nc2ccc([N+](=O)[O-])cn2)CC1 ZINC000225239774 548732921 /nfs/dbraw/zinc/73/29/21/548732921.db2.gz XAGQGBCYCBKUHT-UHFFFAOYSA-N 0 3 364.406 2.326 40 5 FEBBHN COc1ccc([C@H](N)c2nc(COc3cccc([N+](=O)[O-])c3)n[nH]2)cc1 ZINC000095533726 542983321 /nfs/dbraw/zinc/98/33/21/542983321.db2.gz KSQRVQSHBMBZQH-INIZCTEOSA-N 0 3 355.354 2.349 40 5 FEBBHN CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OC(C)=O ZINC000409346521 570752127 /nfs/dbraw/zinc/75/21/27/570752127.db2.gz LFJBLDQIYMDTEM-ALCCZGGFSA-N 0 3 361.310 2.290 40 5 FEBBHN CN(C)CCN(C)c1nc(Cl)nc(Nc2cccc([N+](=O)[O-])c2)n1 ZINC000199799258 548664678 /nfs/dbraw/zinc/66/46/78/548664678.db2.gz CAPDFKRNSFEOBB-UHFFFAOYSA-N 0 3 351.798 2.175 40 5 FEBBHN O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 ZINC000020154260 539672214 /nfs/dbraw/zinc/67/22/14/539672214.db2.gz FVUWWVMGSXOQIV-UHFFFAOYSA-N 0 3 371.353 2.165 40 5 FEBBHN COc1cccc(C(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)c1 ZINC000020154277 539672445 /nfs/dbraw/zinc/67/24/45/539672445.db2.gz UBGLLYNAEWIXAC-UHFFFAOYSA-N 0 3 356.382 2.265 40 5 FEBBHN C[C@H]1C[C@H](C)CN(CCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000010544073 263366595 /nfs/dbraw/zinc/36/65/95/263366595.db2.gz DGAIXBZGYHLGTD-KBPBESRZSA-N 0 3 355.460 2.241 40 5 FEBBHN COc1ccc([C@H](N)c2nc(COc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1 ZINC000095533704 209078657 /nfs/dbraw/zinc/07/86/57/209078657.db2.gz BMXNVGAMDGMCEX-INIZCTEOSA-N 0 3 355.354 2.349 40 5 FEBBHN CCN(CC)C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](COC)OC ZINC000001646362 539342522 /nfs/dbraw/zinc/34/25/22/539342522.db2.gz IRMZGWIBIIBLRU-HZPDHXFCSA-N 0 3 354.403 2.123 40 5 FEBBHN C[C@@H]1C[C@H](C)C[N@@H+](CCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000010544036 263366333 /nfs/dbraw/zinc/36/63/33/263366333.db2.gz SNPGUQZUEPNILJ-OKILXGFUSA-N 0 3 355.460 2.241 40 5 FEBBHN C[C@@H]1C[C@H](C)C[N@H+](CCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000010544036 263366336 /nfs/dbraw/zinc/36/63/36/263366336.db2.gz SNPGUQZUEPNILJ-OKILXGFUSA-N 0 3 355.460 2.241 40 5 FEBBHN C[C@@H]1C[C@@H](C)CN(CCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000010544074 263366237 /nfs/dbraw/zinc/36/62/37/263366237.db2.gz DGAIXBZGYHLGTD-ZIAGYGMSSA-N 0 3 355.460 2.241 40 5 FEBBHN COc1ccccc1C(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154279 539672510 /nfs/dbraw/zinc/67/25/10/539672510.db2.gz NOHXBFUKSSYKKM-UHFFFAOYSA-N 0 3 356.382 2.265 40 5 FEBBHN CCN(CC)C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](COC)OC ZINC000001646361 210364296 /nfs/dbraw/zinc/36/42/96/210364296.db2.gz IRMZGWIBIIBLRU-JKSUJKDBSA-N 0 3 354.403 2.123 40 5 FEBBHN COc1cccc(N2CCN(C(=N)Nc3ccc([N+](=O)[O-])cn3)CC2)c1 ZINC000225239226 132284482 /nfs/dbraw/zinc/28/44/82/132284482.db2.gz VFPQJDLSASNTAI-UHFFFAOYSA-N 0 3 356.386 2.167 40 5 FEBBHN CCN(CC)C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](COC)OC ZINC000001646363 210364008 /nfs/dbraw/zinc/36/40/08/210364008.db2.gz IRMZGWIBIIBLRU-HOTGVXAUSA-N 0 3 354.403 2.123 40 5 FEBBHN C[C@H]1C[C@H](C)C[NH+](CCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000010544037 263366451 /nfs/dbraw/zinc/36/64/51/263366451.db2.gz SNPGUQZUEPNILJ-KBPBESRZSA-N 0 3 355.460 2.241 40 5 FEBBHN C[C@H]1C[C@H](C)CN(CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000010544077 263366611 /nfs/dbraw/zinc/36/66/11/263366611.db2.gz JGYMDXIIHOASJT-KBPBESRZSA-N 0 3 355.460 2.241 40 5 FEBBHN C[C@@H]1C[C@H](C)CN(CCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000010544072 263366469 /nfs/dbraw/zinc/36/64/69/263366469.db2.gz DGAIXBZGYHLGTD-OKILXGFUSA-N 0 3 355.460 2.241 40 5 FEBBHN C[C@H]1C[C@H](C)CN(CCCNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)C1 ZINC000151833459 544586594 /nfs/dbraw/zinc/58/65/94/544586594.db2.gz DSWLMHCEEXJUIX-GJZGRUSLSA-N 0 3 369.487 2.382 40 5 FEBBHN C[C@@H](NC[C@@H](O)COc1ccc([N+](=O)[O-])cc1)[C@@H]1COc2ccccc2O1 ZINC000013511695 220070647 /nfs/dbraw/zinc/07/06/47/220070647.db2.gz NNUQEVKCLAMJAN-MUKKUYKPSA-N 0 3 374.393 2.153 40 5 FEBBHN CCN(CC)C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](COC)OC ZINC000001646364 210363750 /nfs/dbraw/zinc/36/37/50/210363750.db2.gz IRMZGWIBIIBLRU-CVEARBPZSA-N 0 3 354.403 2.123 40 5 FEBBHN COc1ccccc1N1CCN(C(=N)Nc2ccc([N+](=O)[O-])cn2)CC1 ZINC000225237238 537062961 /nfs/dbraw/zinc/06/29/61/537062961.db2.gz ZNBMPPIWQRXYDU-UHFFFAOYSA-N 0 3 356.386 2.167 40 5 FEBBHN COc1ccc(OC)c2nc3c(cccc3C(=O)NCCN(C)C)nc12 ZINC000005541373 539412966 /nfs/dbraw/zinc/41/29/66/539412966.db2.gz AUZXBFTVQZNZSY-UHFFFAOYSA-N 0 3 354.410 2.092 40 5 FEBBHN CN(C)CCn1ccc2nc3ccn(Cc4ccccc4)c(=O)c3cc2c1=O ZINC000040398763 540009835 /nfs/dbraw/zinc/00/98/35/540009835.db2.gz VIXOLNGPXAEWCO-UHFFFAOYSA-N 0 3 374.444 2.321 40 5 FEBBHN COc1ccc([C@@H](N)c2nc(COc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1 ZINC000095533705 542982968 /nfs/dbraw/zinc/98/29/68/542982968.db2.gz BMXNVGAMDGMCEX-MRXNPFEDSA-N 0 3 355.354 2.349 40 5 FEBBHN COc1ccc([C@@H](N)c2nc(COc3cccc([N+](=O)[O-])c3)n[nH]2)cc1 ZINC000095533727 542983177 /nfs/dbraw/zinc/98/31/77/542983177.db2.gz KSQRVQSHBMBZQH-MRXNPFEDSA-N 0 3 355.354 2.349 40 5 FEBBHN O=c1c2ccccc2sc2c([N+](=O)[O-])ccc(NCCNCCO)c12 ZINC000005390474 204206540 /nfs/dbraw/zinc/20/65/40/204206540.db2.gz FDVNAMGAICQFIR-UHFFFAOYSA-N 0 3 359.407 2.317 40 5 FEBBHN CC1CCN(CCCNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000020106788 521006715 /nfs/dbraw/zinc/00/67/15/521006715.db2.gz QJGSYYVTUGQCDZ-UHFFFAOYSA-N 0 3 355.460 2.136 40 5 FEBBHN COc1ccc(C(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)cc1 ZINC000020154275 539672699 /nfs/dbraw/zinc/67/26/99/539672699.db2.gz ZVRMWHGEZCNNNO-UHFFFAOYSA-N 0 3 356.382 2.265 40 5 FEBBHN CC(C)c1ccc2nc3ccc(C(=O)NCCN(C)C)cn3c(=O)c2c1 ZINC000001607545 204013651 /nfs/dbraw/zinc/01/36/51/204013651.db2.gz ISICVGZVKNWGIG-UHFFFAOYSA-N 0 3 352.438 2.263 40 5 FEBBHN C[C@@H](NC[C@H](O)COc1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1 ZINC000004765174 204163407 /nfs/dbraw/zinc/16/34/07/204163407.db2.gz NNUQEVKCLAMJAN-FRIZHTMISA-N 0 3 374.393 2.153 40 5 FEBBHN Cc1ccc(S(=O)(=O)NCCCN2CCCCCC2)cc1[N+](=O)[O-] ZINC000010111249 204390848 /nfs/dbraw/zinc/39/08/48/204390848.db2.gz YKBYMVHKBKWIMU-UHFFFAOYSA-N 0 3 355.460 2.448 40 5 FEBBHN COc1ccc([C@@H](N)c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)n2)cc1OC ZINC000095533867 542983273 /nfs/dbraw/zinc/98/32/73/542983273.db2.gz UKGPMRVXAUFEQU-QGZVFWFLSA-N 0 3 369.381 2.369 40 5 FEBBHN COc1ccc([C@@H](N)c2nnc(Cc3ccc([N+](=O)[O-])cc3)[nH]2)cc1OC ZINC000095533867 542983276 /nfs/dbraw/zinc/98/32/76/542983276.db2.gz UKGPMRVXAUFEQU-QGZVFWFLSA-N 0 3 369.381 2.369 40 5 FEBBHN C[C@@H](NC[C@H](O)COc1ccc([N+](=O)[O-])cc1)[C@@H]1COc2ccccc2O1 ZINC000004765166 204161907 /nfs/dbraw/zinc/16/19/07/204161907.db2.gz NNUQEVKCLAMJAN-WTANOLMUSA-N 0 3 374.393 2.153 40 5 FEBBHN CCOc1ccc(Nc2nc(N3CCNCC3)nc(C)c2[N+](=O)[O-])cc1 ZINC000005393479 539410373 /nfs/dbraw/zinc/41/03/73/539410373.db2.gz OFMJSAWSKBUNLI-UHFFFAOYSA-N 0 3 358.402 2.245 40 5 FEBBHN O=C1c2cccc([N+](=O)[O-])c2OCC1(CN1CCCC1)CN1CCCC1 ZINC000034781547 539977642 /nfs/dbraw/zinc/97/76/42/539977642.db2.gz IPECKXWGVCWHGG-UHFFFAOYSA-N 0 3 359.426 2.348 40 5 FEBBHN CCOC(=O)CN(C(=O)CNC1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000004891342 206184253 /nfs/dbraw/zinc/18/42/53/206184253.db2.gz HSCAXGFYIMNVCG-UHFFFAOYSA-N 0 3 363.414 2.413 40 5 FEBBHN Cc1cccc(OCC(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)c1 ZINC000020154319 263378972 /nfs/dbraw/zinc/37/89/72/263378972.db2.gz KJYLOIMXYVZFEW-UHFFFAOYSA-N 0 3 370.409 2.330 40 5 FEBBHN O=C(COc1ccccc1)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154315 539673380 /nfs/dbraw/zinc/67/33/80/539673380.db2.gz WIPRORJJDHPYHA-UHFFFAOYSA-N 0 3 356.382 2.022 40 5 FEBBHN Cc1ccc(S(=O)(=O)NCCCN2CCC(C)CC2)cc1[N+](=O)[O-] ZINC000010540872 539518982 /nfs/dbraw/zinc/51/89/82/539518982.db2.gz UDMGSGGKOPRDRB-UHFFFAOYSA-N 0 3 355.460 2.304 40 5 FEBBHN C[C@@H]1C[C@H](C)CN(CCCNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)C1 ZINC000151833390 544586091 /nfs/dbraw/zinc/58/60/91/544586091.db2.gz DSWLMHCEEXJUIX-GASCZTMLSA-N 0 3 369.487 2.382 40 5 FEBBHN O=[N+]([O-])c1cccc(CS(=O)(=O)NCCCN2CCCCCC2)c1 ZINC000020494981 527387755 /nfs/dbraw/zinc/38/77/55/527387755.db2.gz WSTLKQIJQXCJMD-UHFFFAOYSA-N 0 3 355.460 2.280 40 5 FEBBHN CCCCOC(=O)c1cc([N+](=O)[O-])c(N2CCN[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000059489748 540864809 /nfs/dbraw/zinc/86/48/09/540864809.db2.gz FHYAMOMVJAWKDF-LLVKDONJSA-N 0 3 366.374 2.258 40 5 FEBBHN C[C@@H]1C[C@H](C)CN(CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000010544076 263366295 /nfs/dbraw/zinc/36/62/95/263366295.db2.gz JGYMDXIIHOASJT-OKILXGFUSA-N 0 3 355.460 2.241 40 5 FEBBHN CCCCOC(=O)c1cc([N+](=O)[O-])c(N2CCN[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000059489749 540865241 /nfs/dbraw/zinc/86/52/41/540865241.db2.gz FHYAMOMVJAWKDF-NSHDSACASA-N 0 3 366.374 2.258 40 5 FEBBHN Cc1ccc(NCCNC[C@H](O)CO)c2c(=O)c3ccccc3sc12 ZINC000005930871 539419333 /nfs/dbraw/zinc/41/93/33/539419333.db2.gz IYPDHQJNMPIPIW-ZDUSSCGKSA-N 0 3 358.463 2.078 40 5 FEBBHN O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000020154258 539672674 /nfs/dbraw/zinc/67/26/74/539672674.db2.gz SKEOXJMVTUXBDF-UHFFFAOYSA-N 0 3 371.353 2.165 40 5 FEBBHN CN(C)CCn1ncc(Sc2cc([N+](=O)[O-])ccc2N)c(Cl)c1=O ZINC000005549537 210627279 /nfs/dbraw/zinc/62/72/79/210627279.db2.gz LHINICAPDKLUOV-UHFFFAOYSA-N 0 3 369.834 2.100 40 5 FEBBHN Cc1ccccc1OCC(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154317 263379264 /nfs/dbraw/zinc/37/92/64/263379264.db2.gz FFZMTCSUFPQNHA-UHFFFAOYSA-N 0 3 370.409 2.330 40 5 FEBBHN Cc1ccc(NCCNC[C@@H](O)CO)c2c(=O)c3ccccc3sc12 ZINC000004367232 539383523 /nfs/dbraw/zinc/38/35/23/539383523.db2.gz IYPDHQJNMPIPIW-CYBMUJFWSA-N 0 3 358.463 2.078 40 5 FEBBHN C[C@@H]1C[C@@H](C)CN(CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000010544078 263366442 /nfs/dbraw/zinc/36/64/42/263366442.db2.gz JGYMDXIIHOASJT-ZIAGYGMSSA-N 0 3 355.460 2.241 40 5 FEBBHN Cc1c(Nc2cc(C3CC3)nc(NCCN(C)C)n2)cccc1[N+](=O)[O-] ZINC000329008971 223128445 /nfs/dbraw/zinc/12/84/45/223128445.db2.gz LTSHAVGBEVHNBL-UHFFFAOYSA-N 0 3 356.430 2.132 40 5 FEBBHN COc1ccc([C@H](N)c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)n2)cc1OC ZINC000095533866 542983164 /nfs/dbraw/zinc/98/31/64/542983164.db2.gz UKGPMRVXAUFEQU-KRWDZBQOSA-N 0 3 369.381 2.369 40 5 FEBBHN COc1ccc([C@H](N)c2nnc(Cc3ccc([N+](=O)[O-])cc3)[nH]2)cc1OC ZINC000095533866 542983167 /nfs/dbraw/zinc/98/31/67/542983167.db2.gz UKGPMRVXAUFEQU-KRWDZBQOSA-N 0 3 369.381 2.369 40 5 FEBBHN C[C@@H]1C[C@@H](C)C[NH+](CCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000010544038 263366257 /nfs/dbraw/zinc/36/62/57/263366257.db2.gz SNPGUQZUEPNILJ-ZIAGYGMSSA-N 0 3 355.460 2.241 40 5 FEBBHN Cc1ccc(OCC(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)cc1 ZINC000020154321 539673328 /nfs/dbraw/zinc/67/33/28/539673328.db2.gz PZNMTWXDJPTGGC-UHFFFAOYSA-N 0 3 370.409 2.330 40 5 FEBBHN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCN1CCCCCC1 ZINC000010111321 263363217 /nfs/dbraw/zinc/36/32/17/263363217.db2.gz AYFHVBDFFXKXCS-UHFFFAOYSA-N 0 3 355.460 2.448 40 5 FEBBHN