smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+][C@@H](C)c1cc(Br)c(F)cc1O ZINC000307566733 386723726 /nfs/dbraw/zinc/72/37/26/386723726.db2.gz DDARHAUPYPWTFC-YFKPBYRVSA-N 1 2 248.095 2.574 10 10 BFCELO C[C@H]([NH2+][C@@H]1C[C@H]1C)c1cc(F)cc(F)c1O ZINC000134918527 591959255 /nfs/dbraw/zinc/95/92/55/591959255.db2.gz JGPFITDUZWILMQ-PTZCXBDSSA-N 1 2 227.254 2.729 10 10 BFCELO CCC[C@@H]([NH3+])c1cc(F)cc(Cl)c1O ZINC000095781159 635491379 /nfs/dbraw/zinc/49/13/79/635491379.db2.gz NSRIHQMSPKSPMN-SECBINFHSA-N 1 2 217.671 2.985 10 10 BFCELO CCC[C@H]([NH3+])c1cc(F)cc(Cl)c1O ZINC000095769923 636052498 /nfs/dbraw/zinc/05/24/98/636052498.db2.gz NSRIHQMSPKSPMN-VIFPVBQESA-N 1 2 217.671 2.985 10 10 BFCELO CCC[C@H]1C[C@@H]1[NH2+]Cc1cc(F)cc(F)c1O ZINC000708440400 712194689 /nfs/dbraw/zinc/19/46/89/712194689.db2.gz AGVIJKRYSTZGAT-UFBFGSQYSA-N 1 2 241.281 2.949 10 10 BFCELO Cc1cc(Nc2ccc(N)c[nH+]2)ccc1F ZINC000008549163 178191762 /nfs/dbraw/zinc/19/17/62/178191762.db2.gz XFLDNHGENUWTOR-UHFFFAOYSA-N 1 2 217.247 2.855 10 10 BFCELO Oc1c(F)ccc(C(F)(F)F)c1[C@@H]1CC[NH2+]1 ZINC000309500580 343621309 /nfs/dbraw/zinc/62/13/09/343621309.db2.gz MVQOJAUIFBWKNR-ZETCQYMHSA-N 1 2 235.180 2.585 10 10 BFCELO Oc1cc(F)c(F)c(F)c1[C@H]1CCCC[NH2+]1 ZINC000309380650 347045448 /nfs/dbraw/zinc/04/54/48/347045448.db2.gz JQFLNKIKFMWVFP-SSDOTTSWSA-N 1 2 231.217 2.624 10 10 BFCELO Oc1c(F)cc(Cl)cc1[C@@H]1CCC[NH2+]1 ZINC000072202118 188307085 /nfs/dbraw/zinc/30/70/85/188307085.db2.gz BFEQILRHKIUSIF-VIFPVBQESA-N 1 2 215.655 2.609 10 10 BFCELO CCC[C@@H]1C[C@@H]1[NH2+]Cc1cc(F)cc(F)c1O ZINC000708440391 712195236 /nfs/dbraw/zinc/19/52/36/712195236.db2.gz AGVIJKRYSTZGAT-PELKAZGASA-N 1 2 241.281 2.949 10 10 BFCELO Cc1cc[nH+]cc1N[C@H](C)c1ccc(O)cc1O ZINC000071413409 179494374 /nfs/dbraw/zinc/49/43/74/179494374.db2.gz HVOMOPQCPSCRKR-SNVBAGLBSA-N 1 2 244.294 2.974 10 10 BFCELO Oc1cc2c(cc1O)C[NH+](Cc1ccccc1)C2 ZINC000034424021 350170655 /nfs/dbraw/zinc/17/06/55/350170655.db2.gz WFHRJJSFISXQNA-UHFFFAOYSA-N 1 2 241.290 2.614 10 10 BFCELO C[C@H]([NH2+][C@H]1C[C@@H]1C)c1cc(F)cc(F)c1O ZINC000134918509 591959219 /nfs/dbraw/zinc/95/92/19/591959219.db2.gz JGPFITDUZWILMQ-HFJPGXAFSA-N 1 2 227.254 2.729 10 10 BFCELO C[C@H]([NH2+][C@H]1C[C@H]1C)c1cc(F)cc(F)c1O ZINC000134918491 591959281 /nfs/dbraw/zinc/95/92/81/591959281.db2.gz JGPFITDUZWILMQ-BUYFANAVSA-N 1 2 227.254 2.729 10 10 BFCELO [NH3+][C@@H](c1cc(F)cc(Cl)c1O)C1CC1 ZINC000095718377 635486398 /nfs/dbraw/zinc/48/63/98/635486398.db2.gz LHZBAPALFDANMO-SECBINFHSA-N 1 2 215.655 2.595 10 10 BFCELO CC(C)[C@H](C)[NH2+]Cc1cc(F)cc(F)c1O ZINC000708394240 712192838 /nfs/dbraw/zinc/19/28/38/712192838.db2.gz TUEGLFCKGBPXPO-QMMMGPOBSA-N 1 2 229.270 2.805 10 10 BFCELO CC(C)c1[nH+]ccc2cc(O)c(O)cc21 ZINC000039096370 343382330 /nfs/dbraw/zinc/38/23/30/343382330.db2.gz UHTWPAJMBXFYQC-UHFFFAOYSA-N 1 2 203.241 2.769 10 10 BFCELO Cc1c(Cl)c(C)c(C[NH3+])c(O)c1Cl ZINC000029216822 371732174 /nfs/dbraw/zinc/73/21/74/371732174.db2.gz PKINYSZPIWYNHS-UHFFFAOYSA-N 1 2 220.099 2.775 10 10 BFCELO CCOC[C@@H]1CCCCN1c1ccc([NH3+])cc1 ZINC000313265879 343791567 /nfs/dbraw/zinc/79/15/67/343791567.db2.gz MVZNBKNLBLSBFT-AWEZNQCLSA-N 1 2 234.343 2.664 10 10 BFCELO CCC[C@@H]([NH3+])c1ccc(F)c(Cl)c1O ZINC000306718422 350878954 /nfs/dbraw/zinc/87/89/54/350878954.db2.gz HGDYPLHZCLNPEB-MRVPVSSYSA-N 1 2 217.671 2.985 10 10 BFCELO Oc1c(F)cc(Cl)cc1[C@H]1CCC[NH2+]1 ZINC000072202119 188307070 /nfs/dbraw/zinc/30/70/70/188307070.db2.gz BFEQILRHKIUSIF-SECBINFHSA-N 1 2 215.655 2.609 10 10 BFCELO C[NH2+][C@@H](C)c1ccc(Cl)c(Cl)c1O ZINC000306335929 359635798 /nfs/dbraw/zinc/63/57/98/359635798.db2.gz VMYQCPQLFIVLSV-YFKPBYRVSA-N 1 2 220.099 2.979 10 10 BFCELO [NH3+][C@H](CF)c1ccc(Cl)c(Cl)c1O ZINC000306580651 360471610 /nfs/dbraw/zinc/47/16/10/360471610.db2.gz NYFLNFDPHZWLFI-ZCFIWIBFSA-N 1 2 224.062 2.668 10 10 BFCELO C[C@@H]1C[C@@H]1[NH2+]Cc1cccc(Cl)c1O ZINC000157758310 385267714 /nfs/dbraw/zinc/26/77/14/385267714.db2.gz HWTRPSJVXHFZBN-XCBNKYQSSA-N 1 2 211.692 2.544 10 10 BFCELO C[C@H]([NH3+])c1cc(Cl)cc(Cl)c1O ZINC000071462847 388443800 /nfs/dbraw/zinc/44/38/00/388443800.db2.gz KBUJAKXSDNJOHU-BYPYZUCNSA-N 1 2 206.072 2.719 10 10 BFCELO Oc1c(Cl)c(Cl)ccc1[C@H]1CC[NH2+]1 ZINC000238718899 411318598 /nfs/dbraw/zinc/31/85/98/411318598.db2.gz HDKAQRHMIHPDBZ-SSDOTTSWSA-N 1 2 218.083 2.733 10 10 BFCELO C[C@H]1C[C@H]1[NH2+]Cc1cccc(Cl)c1O ZINC000157758738 177385920 /nfs/dbraw/zinc/38/59/20/177385920.db2.gz HWTRPSJVXHFZBN-OIBJUYFYSA-N 1 2 211.692 2.544 10 10 BFCELO C[C@H]([NH2+][C@@H]1C[C@@H]1C)c1cc(F)cc(F)c1O ZINC000134918544 591959242 /nfs/dbraw/zinc/95/92/42/591959242.db2.gz JGPFITDUZWILMQ-OKTBNZSVSA-N 1 2 227.254 2.729 10 10 BFCELO CC[C@H]([NH3+])c1cc(F)cc(Cl)c1O ZINC000095714671 636052584 /nfs/dbraw/zinc/05/25/84/636052584.db2.gz WBJSIBQGJTVALL-QMMMGPOBSA-N 1 2 203.644 2.595 10 10 BFCELO CC(C)[C@@H](C)[NH2+]Cc1cc(F)cc(F)c1O ZINC000708394239 712192427 /nfs/dbraw/zinc/19/24/27/712192427.db2.gz TUEGLFCKGBPXPO-MRVPVSSYSA-N 1 2 229.270 2.805 10 10 BFCELO C[N@@H+](c1ccc(N)cc1)C1CCSCC1 ZINC000212537121 343792022 /nfs/dbraw/zinc/79/20/22/343792022.db2.gz XONJGFVFVQDDIZ-UHFFFAOYSA-N 1 2 222.357 2.601 10 10 BFCELO C[N@H+](c1ccc(N)cc1)C1CCSCC1 ZINC000212537121 343792024 /nfs/dbraw/zinc/79/20/24/343792024.db2.gz XONJGFVFVQDDIZ-UHFFFAOYSA-N 1 2 222.357 2.601 10 10 BFCELO CCC[C@@H]([NH3+])c1c(F)ccc(Cl)c1O ZINC000238228138 344992164 /nfs/dbraw/zinc/99/21/64/344992164.db2.gz PIZYGKFSOYMIES-MRVPVSSYSA-N 1 2 217.671 2.985 10 10 BFCELO Oc1c(F)c(Cl)ccc1[C@H]1CCC[NH2+]1 ZINC000072202111 183254636 /nfs/dbraw/zinc/25/46/36/183254636.db2.gz FLDJZFQDKVEXHX-MRVPVSSYSA-N 1 2 215.655 2.609 10 10 BFCELO C[C@H]1C[C@@H]1[NH2+]Cc1cccc(Cl)c1O ZINC000157758459 177349602 /nfs/dbraw/zinc/34/96/02/177349602.db2.gz HWTRPSJVXHFZBN-XVKPBYJWSA-N 1 2 211.692 2.544 10 10 BFCELO Cc1cc(F)ccc1Nc1ccc(N)c[nH+]1 ZINC000020585684 178091197 /nfs/dbraw/zinc/09/11/97/178091197.db2.gz FYRBZWCVYDDSJX-UHFFFAOYSA-N 1 2 217.247 2.855 10 10 BFCELO Nc1ccc(Nc2ccc(F)c(F)c2F)[nH+]c1 ZINC000034964483 351366492 /nfs/dbraw/zinc/36/64/92/351366492.db2.gz XKDGVZGRUDBUHF-UHFFFAOYSA-N 1 2 239.200 2.825 10 10 BFCELO Oc1c(Br)cccc1[C@@H]1CCC[NH2+]1 ZINC000072202744 183252819 /nfs/dbraw/zinc/25/28/19/183252819.db2.gz PTKBGAITURARQJ-VIFPVBQESA-N 1 2 242.116 2.579 10 10 BFCELO CC(=O)c1ccc(O)c(C[N@H+]2CCC[C@@H]2C)c1 ZINC000037911609 187260766 /nfs/dbraw/zinc/26/07/66/187260766.db2.gz PKEKOSMSHKPCNR-JTQLQIEISA-N 1 2 233.311 2.579 10 10 BFCELO CC(=O)c1ccc(O)c(C[N@@H+]2CCC[C@@H]2C)c1 ZINC000037911609 187260768 /nfs/dbraw/zinc/26/07/68/187260768.db2.gz PKEKOSMSHKPCNR-JTQLQIEISA-N 1 2 233.311 2.579 10 10 BFCELO Nc1ccc([N@@H+]2CCC[C@@H](C(F)F)C2)cc1 ZINC000409430026 343807045 /nfs/dbraw/zinc/80/70/45/343807045.db2.gz PXAMFGGRZZCIMJ-SECBINFHSA-N 1 2 226.270 2.750 10 10 BFCELO Nc1ccc([N@H+]2CCC[C@@H](C(F)F)C2)cc1 ZINC000409430026 343807047 /nfs/dbraw/zinc/80/70/47/343807047.db2.gz PXAMFGGRZZCIMJ-SECBINFHSA-N 1 2 226.270 2.750 10 10 BFCELO CCCc1[nH+]ccc2cc(O)c(O)cc21 ZINC000006381517 188278292 /nfs/dbraw/zinc/27/82/92/188278292.db2.gz YDVIRPBQBKUWJV-UHFFFAOYSA-N 1 2 203.241 2.599 10 10 BFCELO C[NH2+][C@H](C)c1cc(Br)c(F)cc1O ZINC000307566727 386723576 /nfs/dbraw/zinc/72/35/76/386723576.db2.gz DDARHAUPYPWTFC-RXMQYKEDSA-N 1 2 248.095 2.574 10 10 BFCELO C[C@@H]([NH3+])c1cc(Cl)cc(Cl)c1O ZINC000071462848 388443599 /nfs/dbraw/zinc/44/35/99/388443599.db2.gz KBUJAKXSDNJOHU-SCSAIBSYSA-N 1 2 206.072 2.719 10 10 BFCELO CCCC[N@@H+]1CCCc2cc(OC)cc(N)c21 ZINC000082300907 388587044 /nfs/dbraw/zinc/58/70/44/388587044.db2.gz SWGSEHBVKPTVSM-UHFFFAOYSA-N 1 2 234.343 2.830 10 10 BFCELO CCCC[N@H+]1CCCc2cc(OC)cc(N)c21 ZINC000082300907 388587046 /nfs/dbraw/zinc/58/70/46/388587046.db2.gz SWGSEHBVKPTVSM-UHFFFAOYSA-N 1 2 234.343 2.830 10 10 BFCELO COCCN(c1ccc([NH3+])cc1)[C@H](C)C1CC1 ZINC000059001811 174301827 /nfs/dbraw/zinc/30/18/27/174301827.db2.gz VWVXUZNWYGKQCF-LLVKDONJSA-N 1 2 234.343 2.520 10 10 BFCELO CC[C@H]([NH3+])c1cc(F)cc(Br)c1O ZINC000095706823 644765415 /nfs/dbraw/zinc/76/54/15/644765415.db2.gz BPHSIECHILDRCQ-QMMMGPOBSA-N 1 2 248.095 2.704 10 10 BFCELO CCC[C@H]1C[C@H]1[NH2+]Cc1cc(F)cc(F)c1O ZINC000708440397 712194552 /nfs/dbraw/zinc/19/45/52/712194552.db2.gz AGVIJKRYSTZGAT-QPUJVOFHSA-N 1 2 241.281 2.949 10 10 BFCELO CC(=O)c1ccc(O)c(C[N@@H+]2C[C@H]3CC[C@@H]2C3)c1 ZINC000049716398 188153658 /nfs/dbraw/zinc/15/36/58/188153658.db2.gz MROBAENMQGMRFW-SMDDNHRTSA-N 1 2 245.322 2.579 10 10 BFCELO CC(=O)c1ccc(O)c(C[N@H+]2C[C@H]3CC[C@@H]2C3)c1 ZINC000049716398 188153661 /nfs/dbraw/zinc/15/36/61/188153661.db2.gz MROBAENMQGMRFW-SMDDNHRTSA-N 1 2 245.322 2.579 10 10 BFCELO Nc1ccc([NH2+]CCC(F)(F)F)cc1 ZINC000059538905 388398650 /nfs/dbraw/zinc/39/86/50/388398650.db2.gz KISJNKQVOUFWBA-UHFFFAOYSA-N 1 2 204.195 2.633 10 10 BFCELO Oc1c(F)ccc(C(F)(F)F)c1[C@H]1CC[NH2+]1 ZINC000309348292 343303008 /nfs/dbraw/zinc/30/30/08/343303008.db2.gz MVQOJAUIFBWKNR-SSDOTTSWSA-N 1 2 235.180 2.585 10 10 BFCELO CCC[C@@H]([NH3+])c1cc(Cl)cc(F)c1O ZINC000238230988 344994821 /nfs/dbraw/zinc/99/48/21/344994821.db2.gz QKXJBSGEYBSIOV-SECBINFHSA-N 1 2 217.671 2.985 10 10 BFCELO COc1ccc(O)c(CNc2c[nH+]ccc2C)c1 ZINC000071413525 175159494 /nfs/dbraw/zinc/15/94/94/175159494.db2.gz DGUWBKQDXIIXMR-UHFFFAOYSA-N 1 2 244.294 2.716 10 10 BFCELO Cc1ccc(COc2ccc[nH+]c2N)cc1C ZINC000034081117 178643954 /nfs/dbraw/zinc/64/39/54/178643954.db2.gz BCUNAOZLSIUGML-UHFFFAOYSA-N 1 2 228.295 2.860 10 10 BFCELO Oc1cc(F)c(F)c(F)c1[C@@H]1CCCC[NH2+]1 ZINC000309380652 347045487 /nfs/dbraw/zinc/04/54/87/347045487.db2.gz JQFLNKIKFMWVFP-ZETCQYMHSA-N 1 2 231.217 2.624 10 10 BFCELO CCC[C@H]([NH3+])c1c(F)ccc(Cl)c1O ZINC000238242435 344999271 /nfs/dbraw/zinc/99/92/71/344999271.db2.gz PIZYGKFSOYMIES-QMMMGPOBSA-N 1 2 217.671 2.985 10 10 BFCELO Oc1c(Cl)c(Cl)ccc1[C@@H]1CC[NH2+]1 ZINC000238718880 345116734 /nfs/dbraw/zinc/11/67/34/345116734.db2.gz HDKAQRHMIHPDBZ-ZETCQYMHSA-N 1 2 218.083 2.733 10 10 BFCELO Oc1c(Cl)cc(F)cc1[C@@H]1CCC[NH2+]1 ZINC000072202116 187442157 /nfs/dbraw/zinc/44/21/57/187442157.db2.gz MSSXDFLUJVSWLB-VIFPVBQESA-N 1 2 215.655 2.609 10 10 BFCELO Oc1c(Cl)cc(F)cc1[C@H]1CCCC[NH2+]1 ZINC000216447334 371755670 /nfs/dbraw/zinc/75/56/70/371755670.db2.gz ZLYQDLJCYYRZBU-SNVBAGLBSA-N 1 2 229.682 2.999 10 10 BFCELO Oc1c(Cl)cc(F)cc1[C@H]1CCC[NH2+]1 ZINC000072202117 384811533 /nfs/dbraw/zinc/81/15/33/384811533.db2.gz MSSXDFLUJVSWLB-SECBINFHSA-N 1 2 215.655 2.609 10 10 BFCELO [NH3+][C@@H](CC(F)F)c1cccc(Cl)c1O ZINC000575437843 387111346 /nfs/dbraw/zinc/11/13/46/387111346.db2.gz WHXBOLGUDMYMFO-ZETCQYMHSA-N 1 2 221.634 2.701 10 10 BFCELO CCC[C@H]([NH3+])c1c(O)c(F)ccc1Cl ZINC000307212038 351612190 /nfs/dbraw/zinc/61/21/90/351612190.db2.gz OICPLRUYZCXVKT-QMMMGPOBSA-N 1 2 217.671 2.985 10 10 BFCELO CCCC[NH2+]c1cc(O)c(O)cc1CC ZINC000039096834 384104278 /nfs/dbraw/zinc/10/42/78/384104278.db2.gz FYGDLKDEOWHKHL-UHFFFAOYSA-N 1 2 209.289 2.872 10 10 BFCELO [NH3+][C@H](CC(F)F)c1cccc(Cl)c1O ZINC000575437842 387111298 /nfs/dbraw/zinc/11/12/98/387111298.db2.gz WHXBOLGUDMYMFO-SSDOTTSWSA-N 1 2 221.634 2.701 10 10 BFCELO CC[C@@H]([NH3+])c1cc(F)cc(Cl)c1O ZINC000095718365 636052902 /nfs/dbraw/zinc/05/29/02/636052902.db2.gz WBJSIBQGJTVALL-MRVPVSSYSA-N 1 2 203.644 2.595 10 10 BFCELO CC(C)(C)[NH2+]Cc1cccc(Cl)c1O ZINC000158472092 398332715 /nfs/dbraw/zinc/33/27/15/398332715.db2.gz AORYKBQEGMLIBA-UHFFFAOYSA-N 1 2 213.708 2.934 10 10 BFCELO CCOC[C@H]1CCCCN1c1ccc([NH3+])cc1 ZINC000313265880 343791335 /nfs/dbraw/zinc/79/13/35/343791335.db2.gz MVZNBKNLBLSBFT-CQSZACIVSA-N 1 2 234.343 2.664 10 10 BFCELO CC(=O)c1ccc(O)c(C[N@H+]2CCC[C@H]2C)c1 ZINC000037911608 188115095 /nfs/dbraw/zinc/11/50/95/188115095.db2.gz PKEKOSMSHKPCNR-SNVBAGLBSA-N 1 2 233.311 2.579 10 10 BFCELO CC(=O)c1ccc(O)c(C[N@@H+]2CCC[C@H]2C)c1 ZINC000037911608 188115097 /nfs/dbraw/zinc/11/50/97/188115097.db2.gz PKEKOSMSHKPCNR-SNVBAGLBSA-N 1 2 233.311 2.579 10 10 BFCELO [NH3+][C@@H](CF)c1ccc(Cl)c(Cl)c1O ZINC000306580650 360471867 /nfs/dbraw/zinc/47/18/67/360471867.db2.gz NYFLNFDPHZWLFI-LURJTMIESA-N 1 2 224.062 2.668 10 10 BFCELO Oc1c(F)c(Cl)ccc1[C@@H]1CCC[NH2+]1 ZINC000072202110 183254643 /nfs/dbraw/zinc/25/46/43/183254643.db2.gz FLDJZFQDKVEXHX-QMMMGPOBSA-N 1 2 215.655 2.609 10 10 BFCELO COCCN(c1ccc([NH3+])cc1)[C@@H](C)C1CC1 ZINC000059001806 174302751 /nfs/dbraw/zinc/30/27/51/174302751.db2.gz VWVXUZNWYGKQCF-NSHDSACASA-N 1 2 234.343 2.520 10 10 BFCELO COc1ccc(C)cc1COc1ccc[nH+]c1N ZINC000050701992 175076135 /nfs/dbraw/zinc/07/61/35/175076135.db2.gz SBJJLVOMDGGGDH-UHFFFAOYSA-N 1 2 244.294 2.560 10 10 BFCELO COc1ccc(C)cc1Nc1ccc(N)c[nH+]1 ZINC000019951386 175079134 /nfs/dbraw/zinc/07/91/34/175079134.db2.gz UPVNLTYFKDLTEP-UHFFFAOYSA-N 1 2 229.283 2.724 10 10 BFCELO CC(C)[C@@H]([NH3+])c1cc(F)cc(Cl)c1O ZINC000095718366 636052475 /nfs/dbraw/zinc/05/24/75/636052475.db2.gz PZBSORPAWKYNNA-SECBINFHSA-N 1 2 217.671 2.841 10 10 BFCELO CC(C)[C@H]([NH3+])c1cc(F)cc(Cl)c1O ZINC000095714673 644766612 /nfs/dbraw/zinc/76/66/12/644766612.db2.gz PZBSORPAWKYNNA-VIFPVBQESA-N 1 2 217.671 2.841 10 10 BFCELO CCC(CC)N(CCOC)c1ccc([NH3+])cc1 ZINC000042614378 168375749 /nfs/dbraw/zinc/37/57/49/168375749.db2.gz KGEZNQUTZUOLMV-UHFFFAOYSA-N 1 2 236.359 2.910 10 10 BFCELO CC[N@@H+](c1ccc(N)cc1)[C@H]1CCSC1 ZINC000405696810 343812031 /nfs/dbraw/zinc/81/20/31/343812031.db2.gz PIFDNBUTDRYOQT-LBPRGKRZSA-N 1 2 222.357 2.601 10 10 BFCELO CC[N@H+](c1ccc(N)cc1)[C@H]1CCSC1 ZINC000405696810 343812033 /nfs/dbraw/zinc/81/20/33/343812033.db2.gz PIFDNBUTDRYOQT-LBPRGKRZSA-N 1 2 222.357 2.601 10 10 BFCELO Cc1nc2[nH]ccc2c(Nc2ccc(N)cc2)[nH+]1 ZINC000027987987 344323847 /nfs/dbraw/zinc/32/38/47/344323847.db2.gz DAZMXLHRIKIHFT-UHFFFAOYSA-N 1 2 239.282 2.592 10 10 BFCELO [NH3+][C@@H](CF)c1cc(Cl)cc(Cl)c1O ZINC000238572707 345080542 /nfs/dbraw/zinc/08/05/42/345080542.db2.gz YXEBRLSTPXKVSA-ZETCQYMHSA-N 1 2 224.062 2.668 10 10 BFCELO Oc1c(Cl)cc(F)cc1[C@@H]1CCCC[NH2+]1 ZINC000216447283 371755630 /nfs/dbraw/zinc/75/56/30/371755630.db2.gz ZLYQDLJCYYRZBU-JTQLQIEISA-N 1 2 229.682 2.999 10 10 BFCELO Nc1[nH+]cccc1OCc1cc(F)cc(F)c1 ZINC000004336325 181803413 /nfs/dbraw/zinc/80/34/13/181803413.db2.gz WWCSDQVTTMNFEH-UHFFFAOYSA-N 1 2 236.221 2.521 10 10 BFCELO Oc1c(Br)cccc1[C@H]1CCC[NH2+]1 ZINC000072202745 183253170 /nfs/dbraw/zinc/25/31/70/183253170.db2.gz PTKBGAITURARQJ-SECBINFHSA-N 1 2 242.116 2.579 10 10 BFCELO CN(C)c1ccc(CNc2ccc([NH3+])cc2)cc1 ZINC000141982289 410520067 /nfs/dbraw/zinc/52/00/67/410520067.db2.gz BWLGRFFEBDZMEK-UHFFFAOYSA-N 1 2 241.338 2.947 10 10 BFCELO Nc1ccc([N@@H+]2CCC[C@H](C(F)F)C2)cc1 ZINC000409430027 343807036 /nfs/dbraw/zinc/80/70/36/343807036.db2.gz PXAMFGGRZZCIMJ-VIFPVBQESA-N 1 2 226.270 2.750 10 10 BFCELO Nc1ccc([N@H+]2CCC[C@H](C(F)F)C2)cc1 ZINC000409430027 343807039 /nfs/dbraw/zinc/80/70/39/343807039.db2.gz PXAMFGGRZZCIMJ-VIFPVBQESA-N 1 2 226.270 2.750 10 10 BFCELO CC[N@@H+](c1ccc(N)cc1)[C@@H]1CCSC1 ZINC000405696807 343942584 /nfs/dbraw/zinc/94/25/84/343942584.db2.gz PIFDNBUTDRYOQT-GFCCVEGCSA-N 1 2 222.357 2.601 10 10 BFCELO CC[N@H+](c1ccc(N)cc1)[C@@H]1CCSC1 ZINC000405696807 343942586 /nfs/dbraw/zinc/94/25/86/343942586.db2.gz PIFDNBUTDRYOQT-GFCCVEGCSA-N 1 2 222.357 2.601 10 10 BFCELO CCC[C@@H]([NH3+])c1c(O)c(F)ccc1Cl ZINC000306985971 351403315 /nfs/dbraw/zinc/40/33/15/351403315.db2.gz OICPLRUYZCXVKT-MRVPVSSYSA-N 1 2 217.671 2.985 10 10 BFCELO c1cc2c(cc1[NH+]1CCCC1)CCCN2 ZINC000032010099 183369022 /nfs/dbraw/zinc/36/90/22/183369022.db2.gz JYZMQWCVHYDRAD-UHFFFAOYSA-N 1 2 202.301 2.645 10 10 BFCELO c1cc2c(cc1N1CCCC1)CCC[NH2+]2 ZINC000032010099 183369023 /nfs/dbraw/zinc/36/90/23/183369023.db2.gz JYZMQWCVHYDRAD-UHFFFAOYSA-N 1 2 202.301 2.645 10 10 BFCELO COc1ccc(Nc2ccc(N)c[nH+]2)cc1C ZINC000049529121 175156192 /nfs/dbraw/zinc/15/61/92/175156192.db2.gz HAKCXVPBYWEPNA-UHFFFAOYSA-N 1 2 229.283 2.724 10 10 BFCELO [NH3+][C@H](c1cc(F)cc(Cl)c1O)C1CC1 ZINC000095714693 644766273 /nfs/dbraw/zinc/76/62/73/644766273.db2.gz LHZBAPALFDANMO-VIFPVBQESA-N 1 2 215.655 2.595 10 10 BFCELO CCC[C@H]([NH3+])c1cc(Cl)cc(F)c1O ZINC000238244273 344999288 /nfs/dbraw/zinc/99/92/88/344999288.db2.gz QKXJBSGEYBSIOV-VIFPVBQESA-N 1 2 217.671 2.985 10 10 BFCELO Cc1[nH+]c2ccccc2n1Cc1ccc(N)cc1 ZINC000019399861 180104404 /nfs/dbraw/zinc/10/44/04/180104404.db2.gz KWRVCUQDWNXSFM-UHFFFAOYSA-N 1 2 237.306 2.975 10 10 BFCELO CCC[C@H]([NH3+])c1ccc(F)c(Cl)c1O ZINC000306845749 351157630 /nfs/dbraw/zinc/15/76/30/351157630.db2.gz HGDYPLHZCLNPEB-QMMMGPOBSA-N 1 2 217.671 2.985 10 10 BFCELO Oc1c(Cl)cccc1[C@H]1CCCC[NH2+]1 ZINC000082964526 188178223 /nfs/dbraw/zinc/17/82/23/188178223.db2.gz HBVFBXYSLZYILH-SNVBAGLBSA-N 1 2 211.692 2.860 10 10 BFCELO C[NH2+][C@H](C)c1ccc(Cl)c(Cl)c1O ZINC000306335928 359635758 /nfs/dbraw/zinc/63/57/58/359635758.db2.gz VMYQCPQLFIVLSV-RXMQYKEDSA-N 1 2 220.099 2.979 10 10 BFCELO [NH3+][C@H](CF)c1cc(Cl)cc(Cl)c1O ZINC000238683943 361179058 /nfs/dbraw/zinc/17/90/58/361179058.db2.gz YXEBRLSTPXKVSA-SSDOTTSWSA-N 1 2 224.062 2.668 10 10 BFCELO CCC[N@@H+]1CCCCc2cc(O)c(O)cc21 ZINC000039098413 169191079 /nfs/dbraw/zinc/19/10/79/169191079.db2.gz PRZCVDNJOMPGNQ-UHFFFAOYSA-N 1 2 221.300 2.651 10 10 BFCELO CCC[N@H+]1CCCCc2cc(O)c(O)cc21 ZINC000039098413 169191081 /nfs/dbraw/zinc/19/10/81/169191081.db2.gz PRZCVDNJOMPGNQ-UHFFFAOYSA-N 1 2 221.300 2.651 10 10 BFCELO C[C@@H]1C[C@H]1[NH2+]Cc1cccc(Cl)c1O ZINC000157758599 385271132 /nfs/dbraw/zinc/27/11/32/385271132.db2.gz HWTRPSJVXHFZBN-GMSGAONNSA-N 1 2 211.692 2.544 10 10 BFCELO COc1ccc(Nc2ccc(N)c[nH+]2)cc1F ZINC000037290581 175156168 /nfs/dbraw/zinc/15/61/68/175156168.db2.gz GGQOQHFZXMYKIN-UHFFFAOYSA-N 1 2 233.246 2.555 10 10 BFCELO CC[C@@H]([NH3+])c1cc(F)cc(Br)c1O ZINC000095716880 636052908 /nfs/dbraw/zinc/05/29/08/636052908.db2.gz BPHSIECHILDRCQ-MRVPVSSYSA-N 1 2 248.095 2.704 10 10 BFCELO CCC[C@@H]1C[C@H]1[NH2+]Cc1cc(F)cc(F)c1O ZINC000708440394 712195161 /nfs/dbraw/zinc/19/51/61/712195161.db2.gz AGVIJKRYSTZGAT-PRHODGIISA-N 1 2 241.281 2.949 10 10 BFCELO