smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CCC[N@@H+]1C1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1 ZINC000301762494 1129047793 /nfs/dbraw/zinc/04/77/93/1129047793.db2.gz GJVTUFVNGJHTAH-AWEZNQCLSA-N 1 0 340.427 3.596 10 5 EHBERO O=[N+]([O-])c1ccccc1C[N@@H+]1CC[C@H](Nc2cccc3cnccc32)C1 ZINC000038695581 202210081 /nfs/dbraw/zinc/21/00/81/202210081.db2.gz YSOITSFXGVFBLZ-KRWDZBQOSA-N 1 0 348.406 3.829 10 5 EHBERO C[C@H](CNc1ccc(Br)cc1[N+](=O)[O-])[NH+]1CCCCC1 ZINC000038029377 202090016 /nfs/dbraw/zinc/09/00/16/202090016.db2.gz QUXCZAXTLUEYLG-LLVKDONJSA-N 1 0 342.237 3.644 10 5 EHBERO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@H]3CCCC[C@H]32)c2c(c1)COCO2 ZINC000246543064 1021443636 /nfs/dbraw/zinc/44/36/36/1021443636.db2.gz BWXRUFHEZFRAFT-CXAGYDPISA-N 1 0 332.400 3.616 10 5 EHBERO CC[NH+](CC)CCC[C@H](C)NC(=O)/C(C)=C\c1ccc([N+](=O)[O-])cc1 ZINC000588444668 1022518291 /nfs/dbraw/zinc/51/82/91/1022518291.db2.gz RGJCEGVAXPOZPP-FCFCDCELSA-N 1 0 347.459 3.625 10 5 EHBERO CC[NH2+][C@@H](CCc1ccc([N+](=O)[O-])cc1Br)C(C)C ZINC000037949079 202066086 /nfs/dbraw/zinc/06/60/86/202066086.db2.gz QGIOCIYLTLFHTG-AWEZNQCLSA-N 1 0 329.238 3.924 10 5 EHBERO O=[N+]([O-])c1cc(C[NH2+]Cc2cccs2)ccc1Br ZINC000034995822 202283961 /nfs/dbraw/zinc/28/39/61/202283961.db2.gz FNNKDBPXQQTHBW-UHFFFAOYSA-N 1 0 327.203 3.709 10 5 EHBERO C[C@@H]1C[C@H](C)C[N@@H+](Cc2c(Br)cccc2[N+](=O)[O-])C1 ZINC000725263982 563986597 /nfs/dbraw/zinc/98/65/97/563986597.db2.gz ZFIZTGJMBAKQMG-PHIMTYICSA-N 1 0 327.222 3.835 10 5 EHBERO Cc1ccc([N+](=O)[O-])cc1[C@H](C)[NH+]1CCC(Cc2nccn2C)CC1 ZINC000182755281 1019742122 /nfs/dbraw/zinc/74/21/22/1019742122.db2.gz KCUNXLKVACXFKF-HNNXBMFYSA-N 1 0 342.443 3.652 10 5 EHBERO C[C@H]1C[C@H](C)C[NH+](Cc2c(Br)cccc2[N+](=O)[O-])C1 ZINC000725263983 563986567 /nfs/dbraw/zinc/98/65/67/563986567.db2.gz ZFIZTGJMBAKQMG-QWRGUYRKSA-N 1 0 327.222 3.835 10 5 EHBERO Cc1cc([N+](=O)[O-])ccc1C[N@@H+]1CCC[C@@H]1C[C@@H](O)c1ccco1 ZINC000248642295 1025777192 /nfs/dbraw/zinc/77/71/92/1025777192.db2.gz RNZVXZWIFKYFJD-NVXWUHKLSA-N 1 0 330.384 3.584 10 5 EHBERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@@+]2(CC)Cc1cc(C)on1 ZINC000249707329 717164951 /nfs/dbraw/zinc/16/49/51/717164951.db2.gz PQJSGWGENVDBDO-OAQYLSRUSA-N 1 0 328.392 3.751 10 5 EHBERO O=c1cc(C[N@@H+]2CC[C@@H]3OCCC[C@H]3C2)c2c(ccc3ccccc32)o1 ZINC000246988474 1028722961 /nfs/dbraw/zinc/72/29/61/1028722961.db2.gz YJCRVCNYZNNLQP-LPHOPBHVSA-N 1 0 349.430 3.947 10 5 EHBERO Cc1cc(N2CCC([NH+]3CCCC3)CC2)c2cccc([N+](=O)[O-])c2n1 ZINC000302023901 1129764252 /nfs/dbraw/zinc/76/42/52/1129764252.db2.gz PDTLOIATNUDMKT-UHFFFAOYSA-N 1 0 340.427 3.516 10 5 EHBERO Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000101635082 1137871117 /nfs/dbraw/zinc/87/11/17/1137871117.db2.gz WWHHVEVSTGXWPY-UHFFFAOYSA-N 1 0 339.395 3.751 10 5 EHBERO CC[N@+]1(C)CC[C@@H]2CC[C@H](OC(=O)c3ccc(OC)cc3)C[C@H]2C1 ZINC000255961933 201189154 /nfs/dbraw/zinc/18/91/54/201189154.db2.gz AFCLQCUKYPNJMI-WRGRXTPVSA-N 1 0 332.464 3.507 10 5 EHBERO CC[N@@+]1(C)CC[C@@H]2CC[C@H](OC(=O)c3ccc(OC)cc3)C[C@H]2C1 ZINC000255961928 201189362 /nfs/dbraw/zinc/18/93/62/201189362.db2.gz AFCLQCUKYPNJMI-HRDWYUFVSA-N 1 0 332.464 3.507 10 5 EHBERO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)[N@@H+]1CCCN(c2ccccn2)CC1 ZINC000183779472 1029446239 /nfs/dbraw/zinc/44/62/39/1029446239.db2.gz BXKJHYSQZDBOOJ-MRXNPFEDSA-N 1 0 340.427 3.572 10 5 EHBERO C[NH2+][C@@H](CCc1ccc([N+](=O)[O-])cc1Br)C(C)(C)C ZINC000037948452 202066331 /nfs/dbraw/zinc/06/63/31/202066331.db2.gz AEYMQXOVNZUGNE-ZDUSSCGKSA-N 1 0 329.238 3.924 10 5 EHBERO O=c1cc(C[N@@H+]2CC[C@]3(CCOC3)C2)c2c(ccc3ccccc32)o1 ZINC000153820051 1028793945 /nfs/dbraw/zinc/79/39/45/1028793945.db2.gz XQNKVSKSHCJHQU-NRFANRHFSA-N 1 0 335.403 3.559 10 5 EHBERO Cc1ccc([C@H](C)[NH2+]CC[C@H]2C(=O)Nc3ccccc32)cc1[N+](=O)[O-] ZINC000180384254 1036742891 /nfs/dbraw/zinc/74/28/91/1036742891.db2.gz TUADGYQTULEHRM-XJKSGUPXSA-N 1 0 339.395 3.680 10 5 EHBERO CC[C@H]([NH2+]CC[C@H]1C(=O)Nc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000180399583 1036775944 /nfs/dbraw/zinc/77/59/44/1036775944.db2.gz AVXJXIZSHKVMFL-SJORKVTESA-N 1 0 339.395 3.762 10 5 EHBERO Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)N[C@H](C)C[NH+]1CCCCCC1 ZINC000187501965 1022255039 /nfs/dbraw/zinc/25/50/39/1022255039.db2.gz KWIBOBZWHZICTL-CQSZACIVSA-N 1 0 348.447 3.598 10 5 EHBERO O=c1cc(C[N@@H+]2CC[C@H]3OCCC[C@@H]3C2)c2c(ccc3ccccc32)o1 ZINC000155407705 1029517977 /nfs/dbraw/zinc/51/79/77/1029517977.db2.gz YJCRVCNYZNNLQP-VQIMIIECSA-N 1 0 349.430 3.947 10 5 EHBERO CC[NH2+][C@H](C)[C@@H](CC)Cc1ccc([N+](=O)[O-])cc1Br ZINC000038004736 202081367 /nfs/dbraw/zinc/08/13/67/202081367.db2.gz ZBMNSUDAEXMQKN-MNOVXSKESA-N 1 0 329.238 3.924 10 5 EHBERO O=c1cc(CN2CC[C@@H]([NH+]3CCCC3)C2)c2c(ccc3ccccc32)o1 ZINC000170712625 1030701335 /nfs/dbraw/zinc/70/13/35/1030701335.db2.gz ZCLXHCVUOVEJJT-GOSISDBHSA-N 1 0 348.446 3.616 10 5 EHBERO CC1(C[N+](C)(C)C)COC(c2ccccc2)(c2ccccc2)OC1 ZINC000001855675 717090816 /nfs/dbraw/zinc/09/08/16/717090816.db2.gz MQIAKLPIDVUINV-UHFFFAOYSA-N 1 0 326.460 3.647 10 5 EHBERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)Cc1cc(C)on1 ZINC000249707327 717165071 /nfs/dbraw/zinc/16/50/71/717165071.db2.gz PQJSGWGENVDBDO-NRFANRHFSA-N 1 0 328.392 3.751 10 5 EHBERO Cc1ccc(C[N+](C)(C)C[C@H](O)COc2c(C)cc(C)cc2C)cc1 ZINC000256029744 717174627 /nfs/dbraw/zinc/17/46/27/717174627.db2.gz DLZQNQOKQMMAHH-NRFANRHFSA-N 1 0 342.503 3.937 10 5 EHBERO CC[NH+](CC)CCC[C@@H](C)NC(=O)/C(C)=C\c1ccc([N+](=O)[O-])cc1 ZINC000588444669 1022516804 /nfs/dbraw/zinc/51/68/04/1022516804.db2.gz RGJCEGVAXPOZPP-YARYAAFXSA-N 1 0 347.459 3.625 10 5 EHBERO CC[NH2+][C@H](CCc1ccc([N+](=O)[O-])cc1Br)C(C)C ZINC000037949080 202066368 /nfs/dbraw/zinc/06/63/68/202066368.db2.gz QGIOCIYLTLFHTG-CQSZACIVSA-N 1 0 329.238 3.924 10 5 EHBERO C[N+]1(C[C@H]2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1 ZINC000003620841 201360066 /nfs/dbraw/zinc/36/00/66/201360066.db2.gz QZAHRIYYSZDPIS-NRFANRHFSA-N 1 0 338.471 3.934 10 5 in-man EHBERO C[C@@H]1CCCN(Cc2cc([N+](=O)[O-])ccc2Br)[C@@H]1C ZINC000675056326 564112078 /nfs/dbraw/zinc/11/20/78/564112078.db2.gz HSDZOMJCZSKGMJ-GHMZBOCLSA-N 1 0 327.222 3.978 10 5 EHBERO Cc1c([C@H](C)[NH2+]CC[C@H]2C(=O)Nc3ccccc32)cccc1[N+](=O)[O-] ZINC000180386212 1036743395 /nfs/dbraw/zinc/74/33/95/1036743395.db2.gz CJVNQWFDNFJXES-XJKSGUPXSA-N 1 0 339.395 3.680 10 5 EHBERO Cc1ccc(Nc2ncnc(Nc3cc[nH+]cc3)c2[N+](=O)[O-])cc1C ZINC000040586285 213355665 /nfs/dbraw/zinc/35/56/65/213355665.db2.gz ZNIXQZMQUUZWDA-UHFFFAOYSA-N 1 0 336.355 3.884 10 5 EHBERO C[C@H]1C[N+]2(CCCCC2)C[C@@](O)(c2ccc(-c3ccccc3)cc2)O1 ZINC000003134082 209969361 /nfs/dbraw/zinc/96/93/61/209969361.db2.gz HQTBYLYTDRXDQS-AVRDEDQJSA-N 1 0 338.471 3.918 10 5 EHBERO Cc1cccc(Nc2ncnc(Nc3cc[nH+]cc3)c2[N+](=O)[O-])c1C ZINC000040586346 213355383 /nfs/dbraw/zinc/35/53/83/213355383.db2.gz JPQXJFYQTVWEKN-UHFFFAOYSA-N 1 0 336.355 3.884 10 5 EHBERO O=[N+]([O-])c1ccc2oc(CN3CCC[C@H](c4nccs4)C3)nc2c1 ZINC000177032465 1017552279 /nfs/dbraw/zinc/55/22/79/1017552279.db2.gz LMKYGIDPVVEDEG-NSHDSACASA-N 1 0 344.396 3.572 10 5 EHBERO O=[N+]([O-])c1cccc(C[N@@H+]2CC[C@@H](Nc3cccc4cnccc43)C2)c1 ZINC000038618691 213217152 /nfs/dbraw/zinc/21/71/52/213217152.db2.gz NRZLHOPHZOTRCX-QGZVFWFLSA-N 1 0 348.406 3.829 10 5 EHBERO O=c1cc(CN2CCC[N@@H+](C3CC3)CC2)c2c(ccc3ccccc32)o1 ZINC000172543247 1030968062 /nfs/dbraw/zinc/96/80/62/1030968062.db2.gz LZINQSAQORIYTR-UHFFFAOYSA-N 1 0 348.446 3.616 10 5 EHBERO C[C@@H](CNc1ccc(Br)cc1[N+](=O)[O-])[NH+]1CCCCC1 ZINC000038029376 213193345 /nfs/dbraw/zinc/19/33/45/213193345.db2.gz QUXCZAXTLUEYLG-NSHDSACASA-N 1 0 342.237 3.644 10 5 EHBERO CC[C@@H]([NH2+]CC[C@H]1C(=O)Nc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000180399608 1036774365 /nfs/dbraw/zinc/77/43/65/1036774365.db2.gz AVXJXIZSHKVMFL-IAGOWNOFSA-N 1 0 339.395 3.762 10 5 EHBERO Cc1cc(C)c(OC[C@H](O)C[N+](C)(C)Cc2ccc(F)cc2)c(C)c1 ZINC000256031002 717174652 /nfs/dbraw/zinc/17/46/52/717174652.db2.gz XAKGGMUOMKIQCY-HXUWFJFHSA-N 1 0 346.466 3.767 10 5 EHBERO C[C@H]([NH2+]C1CCN(c2cccs2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000126558541 1027215742 /nfs/dbraw/zinc/21/57/42/1027215742.db2.gz ZVFUGZNEZXEQMU-ZDUSSCGKSA-N 1 0 331.441 3.976 10 5 EHBERO O=[N+]([O-])c1c(Nc2cc[nH+]cc2)ncnc1Sc1ccccc1 ZINC000040586403 213354917 /nfs/dbraw/zinc/35/49/17/213354917.db2.gz KYMSMLUUOMFSCX-UHFFFAOYSA-N 1 0 325.353 3.675 10 5 EHBERO Cc1ccc(Nc2ncnc(Nc3cc[nH+]cc3)c2[N+](=O)[O-])c(C)c1 ZINC000040586347 213355279 /nfs/dbraw/zinc/35/52/79/213355279.db2.gz HACAVSROKOIYGQ-UHFFFAOYSA-N 1 0 336.355 3.884 10 5 EHBERO C[C@@H]([NH2+]C1CCN(c2cccs2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000168400789 1024523645 /nfs/dbraw/zinc/52/36/45/1024523645.db2.gz PCECYLSTCSNGNB-CYBMUJFWSA-N 1 0 331.441 3.976 10 5 EHBERO CCc1ccc(Nc2ncnc(Nc3cc[nH+]cc3)c2[N+](=O)[O-])cc1 ZINC000040586275 213355400 /nfs/dbraw/zinc/35/54/00/213355400.db2.gz SDJIRFDVQOXZLS-UHFFFAOYSA-N 1 0 336.355 3.829 10 5 EHBERO CC[NH2+][C@H](C)[C@H](CC)Cc1ccc([N+](=O)[O-])cc1Br ZINC000038004737 213187336 /nfs/dbraw/zinc/18/73/36/213187336.db2.gz ZBMNSUDAEXMQKN-GHMZBOCLSA-N 1 0 329.238 3.924 10 5 EHBERO Cc1csc(C2CC[NH+](CCOc3ccccc3[N+](=O)[O-])CC2)n1 ZINC000156781568 1030014973 /nfs/dbraw/zinc/01/49/73/1030014973.db2.gz DAEXFOWATMOVGV-UHFFFAOYSA-N 1 0 347.440 3.618 10 5 EHBERO Cc1cc(C)cc(Oc2ncnc(Nc3cc[nH+]cc3)c2[N+](=O)[O-])c1 ZINC000040582474 213353825 /nfs/dbraw/zinc/35/38/25/213353825.db2.gz VMSOVDFTGZOUAG-UHFFFAOYSA-N 1 0 337.339 3.933 10 5 EHBERO Cc1ccc([C@@H](C)[NH2+]CC[C@@H]2C(=O)Nc3ccccc32)cc1[N+](=O)[O-] ZINC000180384268 1036744238 /nfs/dbraw/zinc/74/42/38/1036744238.db2.gz TUADGYQTULEHRM-CJNGLKHVSA-N 1 0 339.395 3.680 10 5 EHBERO C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C[NH+](C)C)c1 ZINC000588436573 1022266394 /nfs/dbraw/zinc/26/63/94/1022266394.db2.gz CLFMSKSNDXNURG-KAMYIIQDSA-N 1 0 339.395 3.698 10 5 EHBERO CC(C)CN(CC(C)C)c1ncnc(Nc2cc[nH+]cc2)c1[N+](=O)[O-] ZINC000040586332 213355656 /nfs/dbraw/zinc/35/56/56/213355656.db2.gz LRUWZRXEWMZDOY-UHFFFAOYSA-N 1 0 344.419 3.642 10 5 EHBERO C[C@@H]1C[C@H](C)C[N@@H+](Cc2cc([N+](=O)[O-])ccc2Br)C1 ZINC000675056198 564112094 /nfs/dbraw/zinc/11/20/94/564112094.db2.gz LNLNKJJVSJHXKW-PHIMTYICSA-N 1 0 327.222 3.835 10 5 EHBERO C[C@@H]1[C@@H](C)CCCN1Cc1cc([N+](=O)[O-])ccc1Br ZINC000675056329 564112098 /nfs/dbraw/zinc/11/20/98/564112098.db2.gz HSDZOMJCZSKGMJ-WDEREUQCSA-N 1 0 327.222 3.978 10 5 EHBERO O=c1cc(C[N@@H+]2CC[C@@]3(CCOC3)C2)c2c(ccc3ccccc32)o1 ZINC000153820151 1028795490 /nfs/dbraw/zinc/79/54/90/1028795490.db2.gz XQNKVSKSHCJHQU-OAQYLSRUSA-N 1 0 335.403 3.559 10 5 EHBERO C[N+]1(C[C@@H]2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1 ZINC000003620843 210067762 /nfs/dbraw/zinc/06/77/62/210067762.db2.gz QZAHRIYYSZDPIS-OAQYLSRUSA-N 1 0 338.471 3.934 10 5 in-man EHBERO Cc1cc(C)c(OC[C@H](O)C[N+](C)(C)Cc2ccccc2)c(C)c1 ZINC000256030592 717174600 /nfs/dbraw/zinc/17/46/00/717174600.db2.gz PRSIIHUWJBZQKE-HXUWFJFHSA-N 1 0 328.476 3.628 10 5 EHBERO CC[C@H]([NH2+]CC[C@@H]1C(=O)Nc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000180399628 1036774328 /nfs/dbraw/zinc/77/43/28/1036774328.db2.gz AVXJXIZSHKVMFL-IRXDYDNUSA-N 1 0 339.395 3.762 10 5 EHBERO CC[C@@H]([NH2+]CC[C@@H]1C(=O)Nc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000180399643 1036776598 /nfs/dbraw/zinc/77/65/98/1036776598.db2.gz AVXJXIZSHKVMFL-DLBZAZTESA-N 1 0 339.395 3.762 10 5 EHBERO C[C@@H]1CCCN(Cc2cc([N+](=O)[O-])ccc2Br)[C@H]1C ZINC000675056327 564112072 /nfs/dbraw/zinc/11/20/72/564112072.db2.gz HSDZOMJCZSKGMJ-MNOVXSKESA-N 1 0 327.222 3.978 10 5 EHBERO c1ccc2c(c1)snc2N1CC[N+]2(C[C@@H]3CCCC[C@H]3C2)CC1 ZINC000142844904 717152460 /nfs/dbraw/zinc/15/24/60/717152460.db2.gz JSESYQAOCIUYJH-HOTGVXAUSA-N 1 0 328.505 3.753 10 5 EHBERO O=c1cc(CN2CC[C@H]([NH+]3CCCC3)C2)c2c(ccc3ccccc32)o1 ZINC000170712620 1030702272 /nfs/dbraw/zinc/70/22/72/1030702272.db2.gz ZCLXHCVUOVEJJT-SFHVURJKSA-N 1 0 348.446 3.616 10 5 EHBERO Cc1c([C@H](C)[NH2+]CC[C@@H]2C(=O)Nc3ccccc32)cccc1[N+](=O)[O-] ZINC000180386247 1036743025 /nfs/dbraw/zinc/74/30/25/1036743025.db2.gz CJVNQWFDNFJXES-BBRMVZONSA-N 1 0 339.395 3.680 10 5 EHBERO Cc1ccc(Sc2ncnc(Nc3cc[nH+]cc3)c2[N+](=O)[O-])cc1 ZINC000040586405 213355621 /nfs/dbraw/zinc/35/56/21/213355621.db2.gz RHJMLNZELFTIMH-UHFFFAOYSA-N 1 0 339.380 3.983 10 5 EHBERO C[NH2+][C@H](Cc1ccccc1[N+](=O)[O-])c1sccc1Br ZINC000104294055 219372053 /nfs/dbraw/zinc/37/20/53/219372053.db2.gz GFQZKRMBFZJTDQ-LLVKDONJSA-N 1 0 341.230 3.922 10 5 EHBERO CCN(c1ccccc1)c1ncnc(Nc2cc[nH+]cc2)c1[N+](=O)[O-] ZINC000040573175 213352821 /nfs/dbraw/zinc/35/28/21/213352821.db2.gz NQYWAHDHTDRNOI-UHFFFAOYSA-N 1 0 336.355 3.681 10 5 EHBERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)CC1CCOCC1 ZINC000247098757 717164334 /nfs/dbraw/zinc/16/43/34/717164334.db2.gz UVECHQPIDKAJMQ-NRFANRHFSA-N 1 0 331.436 3.681 10 5 EHBERO O=[N+]([O-])c1cccc(C[N@@H+]2CC[C@H](Nc3cccc4cnccc43)C2)c1 ZINC000038618689 213217343 /nfs/dbraw/zinc/21/73/43/213217343.db2.gz NRZLHOPHZOTRCX-KRWDZBQOSA-N 1 0 348.406 3.829 10 5 EHBERO C[C@@H]1C[C@@H](C)C[NH+](Cc2c(Br)cccc2[N+](=O)[O-])C1 ZINC000725263981 563986573 /nfs/dbraw/zinc/98/65/73/563986573.db2.gz ZFIZTGJMBAKQMG-GHMZBOCLSA-N 1 0 327.222 3.835 10 5 EHBERO O=c1cc(C[NH2+][C@@H]2CCC[C@H]3OCC[C@H]32)c2c(ccc3ccccc32)o1 ZINC000245787426 1029296869 /nfs/dbraw/zinc/29/68/69/1029296869.db2.gz UQYFHDQTWLIEMA-IPMKNSEASA-N 1 0 349.430 3.993 10 5 EHBERO O=[N+]([O-])c1ccc(C[N@@H+]2CC[C@H](Nc3cccc4cnccc43)C2)cc1 ZINC000038827144 213227173 /nfs/dbraw/zinc/22/71/73/213227173.db2.gz ZONRCZLRRHTANM-KRWDZBQOSA-N 1 0 348.406 3.829 10 5 EHBERO O=C(c1cc2ccccc2c2cccnc12)N1CCC[N@@H+](C2CC2)CC1 ZINC000061604350 1028431956 /nfs/dbraw/zinc/43/19/56/1028431956.db2.gz JZVUGGNRKCTJQN-UHFFFAOYSA-N 1 0 345.446 3.698 10 5 EHBERO Cc1ccc(Oc2ncnc(Nc3cc[nH+]cc3)c2[N+](=O)[O-])cc1C ZINC000040586492 213355292 /nfs/dbraw/zinc/35/52/92/213355292.db2.gz PANYJDMQOYRMMS-UHFFFAOYSA-N 1 0 337.339 3.933 10 5 EHBERO C[C@@H]1C[N+]2(CCCCC2)C[C@](O)(c2ccc(-c3ccccc3)cc2)O1 ZINC000000162690 209458894 /nfs/dbraw/zinc/45/88/94/209458894.db2.gz HQTBYLYTDRXDQS-XMSQKQJNSA-N 1 0 338.471 3.918 10 5 EHBERO C[N+](C)(Cc1cc2c(cc1Br)OCCO2)C1CCCC1 ZINC000029414256 717118335 /nfs/dbraw/zinc/11/83/35/717118335.db2.gz OXSUTEVCCNXVEQ-UHFFFAOYSA-N 1 0 341.269 3.739 10 5 EHBERO O=[N+]([O-])c1c(Nc2cc[nH+]cc2)ncnc1Nc1ccc(F)c(F)c1 ZINC000040586473 213355735 /nfs/dbraw/zinc/35/57/35/213355735.db2.gz MPYZMWXTLZPWQO-UHFFFAOYSA-N 1 0 344.281 3.545 10 5 EHBERO [NH3+][C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)c2ccc([N+](=O)[O-])cc21 ZINC000019795942 212069107 /nfs/dbraw/zinc/06/91/07/212069107.db2.gz DIXNEEOBCMICPK-CQSZACIVSA-N 1 0 338.194 3.922 10 5 EHBERO C[NH2+][C@H](C)[C@@H](Cc1ccc([N+](=O)[O-])cc1Br)C(C)C ZINC000061686666 214671599 /nfs/dbraw/zinc/67/15/99/214671599.db2.gz JOGXURYUZUEYBM-MFKMUULPSA-N 1 0 329.238 3.780 10 5 EHBERO CCC[NH2+][C@H](C)[C@@H](C)Cc1ccc([N+](=O)[O-])cc1Br ZINC000037949740 213176383 /nfs/dbraw/zinc/17/63/83/213176383.db2.gz RIANOFIPNAJJGW-WDEREUQCSA-N 1 0 329.238 3.924 10 5 EHBERO CC[NH2+][C@@H](C)[C@H](CC)Cc1ccc([N+](=O)[O-])cc1Br ZINC000038004739 213187211 /nfs/dbraw/zinc/18/72/11/213187211.db2.gz ZBMNSUDAEXMQKN-WDEREUQCSA-N 1 0 329.238 3.924 10 5 EHBERO Cc1cccc(N2CCC([NH2+][C@@H](C)c3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000128210877 1027410711 /nfs/dbraw/zinc/41/07/11/1027410711.db2.gz JBRAPYUNDWPZDL-HNNXBMFYSA-N 1 0 340.427 3.618 10 5 EHBERO C[C@@H]1CCC[N@@H+]1C1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1 ZINC000301762495 1129043068 /nfs/dbraw/zinc/04/30/68/1129043068.db2.gz GJVTUFVNGJHTAH-CQSZACIVSA-N 1 0 340.427 3.596 10 5 EHBERO O=[N+]([O-])c1c(Nc2cc[nH+]cc2)ncnc1Nc1ccc(F)cc1F ZINC000040586472 213355051 /nfs/dbraw/zinc/35/50/51/213355051.db2.gz KNSIFGNGACIIHP-UHFFFAOYSA-N 1 0 344.281 3.545 10 5 EHBERO Cc1ccc([N+](=O)[O-])cc1[C@H](C)[N@@H+]1CCCN(c2ccccn2)CC1 ZINC000183779490 1029446127 /nfs/dbraw/zinc/44/61/27/1029446127.db2.gz BXKJHYSQZDBOOJ-INIZCTEOSA-N 1 0 340.427 3.572 10 5 EHBERO O=c1cc(C[N@@H+]2CC[C@@H]3OCCC[C@@H]3C2)c2c(ccc3ccccc32)o1 ZINC000155407810 1029517184 /nfs/dbraw/zinc/51/71/84/1029517184.db2.gz YJCRVCNYZNNLQP-APWZRJJASA-N 1 0 349.430 3.947 10 5 EHBERO Cc1cc([N+](=O)[O-])ccc1C[N@@H+]1CCC[C@H]1C[C@@H](O)c1ccco1 ZINC000248642290 1025777056 /nfs/dbraw/zinc/77/70/56/1025777056.db2.gz RNZVXZWIFKYFJD-DOTOQJQBSA-N 1 0 330.384 3.584 10 5 EHBERO O=[N+]([O-])c1ccc([C@H](O)C2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000013473862 211563908 /nfs/dbraw/zinc/56/39/08/211563908.db2.gz PTYROASSCYFYKE-FQEVSTJZSA-N 1 0 340.423 3.583 10 5 EHBERO C[N+](C)(Cc1cc2c(cc1Br)OCO2)C1CCCC1 ZINC000192557097 717157618 /nfs/dbraw/zinc/15/76/18/717157618.db2.gz NWUAQDDFYMCEFV-UHFFFAOYSA-N 1 0 327.242 3.697 10 5 EHBERO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)[NH+]1CCC(Cc2nccn2C)CC1 ZINC000182755263 1019742507 /nfs/dbraw/zinc/74/25/07/1019742507.db2.gz KCUNXLKVACXFKF-OAHLLOKOSA-N 1 0 342.443 3.652 10 5 EHBERO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@@H]3CCCC[C@H]32)c2c(c1)COCO2 ZINC000246543072 1021445226 /nfs/dbraw/zinc/44/52/26/1021445226.db2.gz BWXRUFHEZFRAFT-SUMWQHHRSA-N 1 0 332.400 3.616 10 5 EHBERO Cc1ccc([C@@H](C)[NH2+]CC[C@H]2C(=O)Nc3ccccc32)cc1[N+](=O)[O-] ZINC000180384233 1036744891 /nfs/dbraw/zinc/74/48/91/1036744891.db2.gz TUADGYQTULEHRM-CZUORRHYSA-N 1 0 339.395 3.680 10 5 EHBERO C[NH2+][C@@H](Cc1ccccc1[N+](=O)[O-])c1sccc1Br ZINC000104294051 219371900 /nfs/dbraw/zinc/37/19/00/219371900.db2.gz GFQZKRMBFZJTDQ-NSHDSACASA-N 1 0 341.230 3.922 10 5 EHBERO Cc1cc(NC(=O)C[NH+]2CCCCCC2)c2ccc3ccccc3c2n1 ZINC000040384395 213294856 /nfs/dbraw/zinc/29/48/56/213294856.db2.gz VPFHJHLDLCOSTD-UHFFFAOYSA-N 1 0 347.462 3.933 10 5 EHBERO O=[N+]([O-])c1ccccc1C[N@@H+]1CC[C@@H](Nc2cccc3cnccc32)C1 ZINC000038695583 213221048 /nfs/dbraw/zinc/22/10/48/213221048.db2.gz YSOITSFXGVFBLZ-QGZVFWFLSA-N 1 0 348.406 3.829 10 5 EHBERO Cc1c([C@@H](C)[NH2+]CC[C@@H]2C(=O)Nc3ccccc32)cccc1[N+](=O)[O-] ZINC000180386229 1036743964 /nfs/dbraw/zinc/74/39/64/1036743964.db2.gz CJVNQWFDNFJXES-CJNGLKHVSA-N 1 0 339.395 3.680 10 5 EHBERO Cc1cc(C)cc(Nc2ncnc(Nc3cc[nH+]cc3)c2[N+](=O)[O-])c1 ZINC000040582901 213354010 /nfs/dbraw/zinc/35/40/10/213354010.db2.gz NZIBLCVHGHRNEK-UHFFFAOYSA-N 1 0 336.355 3.884 10 5 EHBERO [NH3+][C@H]1CN(Cc2ccc(Cl)c(Cl)c2)c2ccc([N+](=O)[O-])cc21 ZINC000019795945 212068788 /nfs/dbraw/zinc/06/87/88/212068788.db2.gz DIXNEEOBCMICPK-AWEZNQCLSA-N 1 0 338.194 3.922 10 5 EHBERO O=[N+]([O-])c1ccc2oc(CN3CCC[C@@H](c4nccs4)C3)nc2c1 ZINC000177032482 1017552014 /nfs/dbraw/zinc/55/20/14/1017552014.db2.gz LMKYGIDPVVEDEG-LLVKDONJSA-N 1 0 344.396 3.572 10 5 EHBERO CCC[NH2+][C@@H](C)[C@@H](C)Cc1ccc([N+](=O)[O-])cc1Br ZINC000037949739 213176242 /nfs/dbraw/zinc/17/62/42/213176242.db2.gz RIANOFIPNAJJGW-QWRGUYRKSA-N 1 0 329.238 3.924 10 5 EHBERO C[NH+](C)CCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12 ZINC000028955841 212646666 /nfs/dbraw/zinc/64/66/66/212646666.db2.gz XJKWACVVLUPVGC-UHFFFAOYSA-N 1 0 345.240 3.548 10 5 EHBERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@@+]2(CC)CC1CCOCC1 ZINC000247098786 717164243 /nfs/dbraw/zinc/16/42/43/717164243.db2.gz UVECHQPIDKAJMQ-OAQYLSRUSA-N 1 0 331.436 3.681 10 5 EHBERO O=[N+]([O-])c1c(Nc2cc[nH+]cc2)ncnc1Nc1ccccc1Cl ZINC000040586385 213355221 /nfs/dbraw/zinc/35/52/21/213355221.db2.gz CNKHHPARXWVDQK-UHFFFAOYSA-N 1 0 342.746 3.920 10 5 EHBERO Cc1ccc([C@H](C)[NH2+]CC[C@@H]2C(=O)Nc3ccccc32)cc1[N+](=O)[O-] ZINC000180384287 1036743515 /nfs/dbraw/zinc/74/35/15/1036743515.db2.gz TUADGYQTULEHRM-BBRMVZONSA-N 1 0 339.395 3.680 10 5 EHBERO Cc1ccc(C)c(Nc2ncnc(Nc3cc[nH+]cc3)c2[N+](=O)[O-])c1 ZINC000040586289 213355487 /nfs/dbraw/zinc/35/54/87/213355487.db2.gz HUCHXOQCJJVXQA-UHFFFAOYSA-N 1 0 336.355 3.884 10 5 EHBERO C[N+](C)(C)CCOC(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000006068101 717103607 /nfs/dbraw/zinc/10/36/07/717103607.db2.gz BNCASSKMYYFVMX-UHFFFAOYSA-N 1 0 327.448 3.532 10 5 EHBERO Cc1cccc(N2CCC([NH2+][C@H](C)c3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000128211083 1032700578 /nfs/dbraw/zinc/70/05/78/1032700578.db2.gz JBRAPYUNDWPZDL-OAHLLOKOSA-N 1 0 340.427 3.618 10 5 EHBERO O=c1cc(C[NH2+][C@@H]2CCC[C@@H]3OCC[C@H]32)c2c(ccc3ccccc32)o1 ZINC000245787428 1029296616 /nfs/dbraw/zinc/29/66/16/1029296616.db2.gz UQYFHDQTWLIEMA-OTWHNJEPSA-N 1 0 349.430 3.993 10 5 EHBERO O=c1cc(C[N@H+]2C[C@H]3CCC[C@@H](C2)C3O)c2c(ccc3ccccc32)o1 ZINC000172047031 1030868918 /nfs/dbraw/zinc/86/89/18/1030868918.db2.gz UJKYFTMLQZCCJK-XVQYUUQNSA-N 1 0 349.430 3.539 10 5 EHBERO Cc1cc(C)c(OC[C@@H](O)C[N+](C)(C)Cc2ccccc2)c(C)c1 ZINC000256030591 717174542 /nfs/dbraw/zinc/17/45/42/717174542.db2.gz PRSIIHUWJBZQKE-FQEVSTJZSA-N 1 0 328.476 3.628 10 5 EHBERO O=[N+]([O-])c1ccc(C[N@@H+]2CC[C@@H](Nc3cccc4cnccc43)C2)cc1 ZINC000038827143 213226860 /nfs/dbraw/zinc/22/68/60/213226860.db2.gz ZONRCZLRRHTANM-QGZVFWFLSA-N 1 0 348.406 3.829 10 5 EHBERO C[C@H]1CCCN(Cc2cc([N+](=O)[O-])ccc2Br)[C@H]1C ZINC000675056328 564112083 /nfs/dbraw/zinc/11/20/83/564112083.db2.gz HSDZOMJCZSKGMJ-QWRGUYRKSA-N 1 0 327.222 3.978 10 5 EHBERO [NH3+][C@@H]1CCCCC[C@@H]1Cc1ccc([N+](=O)[O-])cc1Br ZINC000043650261 213592070 /nfs/dbraw/zinc/59/20/70/213592070.db2.gz WWRBSQXJGZLQPS-BXUZGUMPSA-N 1 0 327.222 3.807 10 5 EHBERO O=[N+]([O-])c1c(Nc2cc[nH+]cc2)ncnc1NC1CCCCCC1 ZINC000040586479 213355616 /nfs/dbraw/zinc/35/56/16/213355616.db2.gz SBHCWNTXHMJLHA-UHFFFAOYSA-N 1 0 328.376 3.658 10 5 EHBERO CCc1ccc(Oc2ncnc(Nc3cc[nH+]cc3)c2[N+](=O)[O-])cc1 ZINC000040586489 213355590 /nfs/dbraw/zinc/35/55/90/213355590.db2.gz GSOKNGGEAUZZIM-UHFFFAOYSA-N 1 0 337.339 3.878 10 5 EHBERO Cc1cc(C)c(OC[C@@H](O)C[N+](C)(C)Cc2ccc(F)cc2)c(C)c1 ZINC000256031001 717174623 /nfs/dbraw/zinc/17/46/23/717174623.db2.gz XAKGGMUOMKIQCY-FQEVSTJZSA-N 1 0 346.466 3.767 10 5 EHBERO O=c1cc(C[N@@H+]2CC[C@H]3OCCC[C@H]3C2)c2c(ccc3ccccc32)o1 ZINC000246988499 1028724300 /nfs/dbraw/zinc/72/43/00/1028724300.db2.gz YJCRVCNYZNNLQP-QFBILLFUSA-N 1 0 349.430 3.947 10 5 EHBERO Cc1c([C@@H](C)[NH2+]CC[C@H]2C(=O)Nc3ccccc32)cccc1[N+](=O)[O-] ZINC000180386197 1036742649 /nfs/dbraw/zinc/74/26/49/1036742649.db2.gz CJVNQWFDNFJXES-CZUORRHYSA-N 1 0 339.395 3.680 10 5 EHBERO COc1ccc2c(c1)c(NCCC[NH3+])c1c3ccccc3nc-1n2C ZINC000103005754 219247622 /nfs/dbraw/zinc/24/76/22/219247622.db2.gz VJEAJJXSHLJCIX-UHFFFAOYSA-N 1 0 334.423 3.601 10 5 EHBERO C[NH2+][C@H](CCc1ccc([N+](=O)[O-])cc1Br)C(C)(C)C ZINC000037948451 213176008 /nfs/dbraw/zinc/17/60/08/213176008.db2.gz AEYMQXOVNZUGNE-CYBMUJFWSA-N 1 0 329.238 3.924 10 5 EHBERO CCC[NH2+][C@H](C)[C@H](C)Cc1ccc([N+](=O)[O-])cc1Br ZINC000037949742 213176191 /nfs/dbraw/zinc/17/61/91/213176191.db2.gz RIANOFIPNAJJGW-GHMZBOCLSA-N 1 0 329.238 3.924 10 5 EHBERO C[C@H]1C[N+]2(CCCCC2)C[C@](O)(c2ccc(-c3ccccc3)cc2)O1 ZINC000000162689 717087915 /nfs/dbraw/zinc/08/79/15/717087915.db2.gz HQTBYLYTDRXDQS-PGRDOPGGSA-N 1 0 338.471 3.918 10 5 EHBERO COc1ccc2[nH]cc(C[N+](C)(C)C)c2c1OCc1ccccc1 ZINC000503938802 717182816 /nfs/dbraw/zinc/18/28/16/717182816.db2.gz MFLSYQMGWYLWHG-UHFFFAOYSA-N 1 0 325.432 3.962 10 5 EHBERO CCC[NH2+][C@@H](C)[C@H](C)Cc1ccc([N+](=O)[O-])cc1Br ZINC000037949741 213176422 /nfs/dbraw/zinc/17/64/22/213176422.db2.gz RIANOFIPNAJJGW-MNOVXSKESA-N 1 0 329.238 3.924 10 5 EHBERO C[C@H]([NH2+]C1CCN(c2cccs2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000168400707 1024509423 /nfs/dbraw/zinc/50/94/23/1024509423.db2.gz PCECYLSTCSNGNB-ZDUSSCGKSA-N 1 0 331.441 3.976 10 5 EHBERO CCc1ccccc1Nc1ncnc(Nc2cc[nH+]cc2)c1[N+](=O)[O-] ZINC000040586274 213355388 /nfs/dbraw/zinc/35/53/88/213355388.db2.gz LWPIZJAMCYYOEY-UHFFFAOYSA-N 1 0 336.355 3.829 10 5 EHBERO C[C@@H]1C[N+]2(CCCCC2)C[C@@](O)(c2ccc(-c3ccccc3)cc2)O1 ZINC000000162688 717087717 /nfs/dbraw/zinc/08/77/17/717087717.db2.gz HQTBYLYTDRXDQS-GCJKJVERSA-N 1 0 338.471 3.918 10 5 EHBERO Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)N[C@@H](C)C[NH+]1CCCCCC1 ZINC000187501945 1022256256 /nfs/dbraw/zinc/25/62/56/1022256256.db2.gz KWIBOBZWHZICTL-AWEZNQCLSA-N 1 0 348.447 3.598 10 5 EHBERO Cc1ccc(C[N+](C)(C)C[C@@H](O)COc2c(C)cc(C)cc2C)cc1 ZINC000256029745 717174497 /nfs/dbraw/zinc/17/44/97/717174497.db2.gz DLZQNQOKQMMAHH-OAQYLSRUSA-N 1 0 342.503 3.937 10 5 EHBERO CC[NH2+][C@@H](C)[C@@H](CC)Cc1ccc([N+](=O)[O-])cc1Br ZINC000038004738 213187914 /nfs/dbraw/zinc/18/79/14/213187914.db2.gz ZBMNSUDAEXMQKN-QWRGUYRKSA-N 1 0 329.238 3.924 10 5 EHBERO CC[N+](C)(CC)CCOC(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000001998248 717091369 /nfs/dbraw/zinc/09/13/69/717091369.db2.gz ODJVBABXGSEVDN-UHFFFAOYSA-N 1 0 326.460 3.926 10 5 EHBERO