smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]c1ccc(N2CCOC[C@H]3CCC[C@H]32)cc1 ZINC000409427794 343801697 /nfs/dbraw/zinc/80/16/97/343801697.db2.gz KZVDKKUTAOIZRN-BXUZGUMPSA-N 1 2 232.327 2.274 10 10 BECELO [NH3+]c1ccc(N2CCOC[C@H]3CCC[C@@H]32)cc1 ZINC000409427799 343801797 /nfs/dbraw/zinc/80/17/97/343801797.db2.gz KZVDKKUTAOIZRN-RISCZKNCSA-N 1 2 232.327 2.274 10 10 BECELO CCC[C@@H]([NH3+])c1c(O)cc(F)cc1F ZINC000238228332 344992170 /nfs/dbraw/zinc/99/21/70/344992170.db2.gz YFUNPMDURVHHEM-MRVPVSSYSA-N 1 2 201.216 2.470 10 10 BECELO CNc1cc(Nc2ccc(N)cc2)nc(C)[nH+]1 ZINC000258665268 345785154 /nfs/dbraw/zinc/78/51/54/345785154.db2.gz HPDYLHXOWYPXRY-UHFFFAOYSA-N 1 2 229.287 2.153 10 10 BECELO Nc1ccc([N@H+](C2CC2)C2CCOCC2)cc1 ZINC000212797977 363119477 /nfs/dbraw/zinc/11/94/77/363119477.db2.gz PAIUGYCKRPJKCO-UHFFFAOYSA-N 1 2 232.327 2.417 10 10 BECELO Nc1ccc([N@@H+](C2CC2)C2CCOCC2)cc1 ZINC000212797977 363119481 /nfs/dbraw/zinc/11/94/81/363119481.db2.gz PAIUGYCKRPJKCO-UHFFFAOYSA-N 1 2 232.327 2.417 10 10 BECELO Nc1[nH+]cccc1[C@@H]1CNc2ccccc2N1 ZINC000616689897 369112563 /nfs/dbraw/zinc/11/25/63/369112563.db2.gz LXISGNWRCGGOGJ-LBPRGKRZSA-N 1 2 226.283 2.243 10 10 BECELO Nc1[nH+]cccc1CSc1nccs1 ZINC000052756526 181803628 /nfs/dbraw/zinc/80/36/28/181803628.db2.gz LSCZFTLTXUMFEW-UHFFFAOYSA-N 1 2 223.326 2.413 10 10 BECELO [NH3+][C@@H](CCF)c1cccc(Cl)c1O ZINC000575439545 388629200 /nfs/dbraw/zinc/62/92/00/388629200.db2.gz GKUDZZJZANCPFX-QMMMGPOBSA-N 1 2 203.644 2.405 10 10 BECELO C[C@@H]([NH2+]c1ccc(N)cc1)[C@H]1CCCO1 ZINC000035734647 175931347 /nfs/dbraw/zinc/93/13/47/175931347.db2.gz WAVOSPHLLVVGFQ-BXKDBHETSA-N 1 2 206.289 2.248 10 10 BECELO Cc1cc(Cl)c(O)c(C[NH3+])c1Cl ZINC000029225493 178061292 /nfs/dbraw/zinc/06/12/92/178061292.db2.gz QAOLGUWTJHSZJR-UHFFFAOYSA-N 1 2 206.072 2.466 10 10 BECELO [NH3+][C@H](CF)c1c(O)c(Cl)ccc1F ZINC000306655342 361861059 /nfs/dbraw/zinc/86/10/59/361861059.db2.gz KMNIBVXSJGZBID-ZCFIWIBFSA-N 1 2 207.607 2.154 10 10 BECELO C[C@H]1CSCCN1c1ccc([NH3+])cc1 ZINC000070534728 398330368 /nfs/dbraw/zinc/33/03/68/398330368.db2.gz ZLSPYBZIIQQETF-VIFPVBQESA-N 1 2 208.330 2.211 10 10 BECELO Cc1c(Cl)cc(C[NH3+])c(O)c1Cl ZINC000039105540 343384873 /nfs/dbraw/zinc/38/48/73/343384873.db2.gz PDUVOEFULHWGBT-UHFFFAOYSA-N 1 2 206.072 2.466 10 10 BECELO C[N@@H+](c1ccc(N)cc1)[C@H]1CCSC1 ZINC000037174397 343778351 /nfs/dbraw/zinc/77/83/51/343778351.db2.gz RRBHVWBDBYUDIM-NSHDSACASA-N 1 2 208.330 2.211 10 10 BECELO C[N@H+](c1ccc(N)cc1)[C@H]1CCSC1 ZINC000037174397 343778352 /nfs/dbraw/zinc/77/83/52/343778352.db2.gz RRBHVWBDBYUDIM-NSHDSACASA-N 1 2 208.330 2.211 10 10 BECELO CCOC[C@H]1CCCN1c1ccc([NH3+])cc1 ZINC000409425039 343818154 /nfs/dbraw/zinc/81/81/54/343818154.db2.gz DUKWQSUIJAYQMQ-CYBMUJFWSA-N 1 2 220.316 2.274 10 10 BECELO [NH3+][C@H](CCO)c1cc(Cl)cc(Cl)c1O ZINC000044232091 344987377 /nfs/dbraw/zinc/98/73/77/344987377.db2.gz ISMMTGLQDMGOQT-MRVPVSSYSA-N 1 2 236.098 2.081 10 10 BECELO [NH3+][C@@H](CCO)c1cc(Cl)cc(Cl)c1O ZINC000044232094 344987928 /nfs/dbraw/zinc/98/79/28/344987928.db2.gz ISMMTGLQDMGOQT-QMMMGPOBSA-N 1 2 236.098 2.081 10 10 BECELO [NH3+][C@@H](CF)c1ccc(F)c(Cl)c1O ZINC000306824538 351132375 /nfs/dbraw/zinc/13/23/75/351132375.db2.gz WAVLDCFJHYBTGO-LURJTMIESA-N 1 2 207.607 2.154 10 10 BECELO Oc1c(F)c(Br)ccc1[C@H]1CC[NH2+]1 ZINC000307346825 352101279 /nfs/dbraw/zinc/10/12/79/352101279.db2.gz PHXWUEVLVXJXFV-SSDOTTSWSA-N 1 2 246.079 2.328 10 10 BECELO Oc1cc(F)cc(F)c1[C@H]1CCCC[NH2+]1 ZINC000215656608 371607524 /nfs/dbraw/zinc/60/75/24/371607524.db2.gz CKWANVDKGSGDQQ-SECBINFHSA-N 1 2 213.227 2.485 10 10 BECELO Oc1c(F)cc(Cl)cc1[C@@H]1CC[NH2+]1 ZINC000306842344 372072153 /nfs/dbraw/zinc/07/21/53/372072153.db2.gz BVHJGJUZVHIQQR-QMMMGPOBSA-N 1 2 201.628 2.219 10 10 BECELO CC[NH2+]Cc1cccc(Br)c1O ZINC000042411484 170128112 /nfs/dbraw/zinc/12/81/12/170128112.db2.gz RYPCHRFSWKVAFK-UHFFFAOYSA-N 1 2 230.105 2.264 10 10 BECELO COc1ccc(N(C)Cc2[nH+]ccn2C)cc1F ZINC000121821404 175135942 /nfs/dbraw/zinc/13/59/42/175135942.db2.gz QFJHUNLQNOGHQN-UHFFFAOYSA-N 1 2 249.289 2.204 10 10 BECELO COc1ccc(Nc2ccc(N)c[nH+]2)c(OC)c1 ZINC000019951210 175156138 /nfs/dbraw/zinc/15/61/38/175156138.db2.gz RUJMHHAQLIMNGJ-UHFFFAOYSA-N 1 2 245.282 2.425 10 10 BECELO C[C@@H]1C[C@H]1[NH2+]Cc1cc(F)cc(F)c1O ZINC000708389443 711956905 /nfs/dbraw/zinc/95/69/05/711956905.db2.gz KURCDQDUBXKZMK-LHLIQPBNSA-N 1 2 213.227 2.168 10 10 BECELO [NH3+]c1ccc(N2CCOC[C@@H]3CCC[C@@H]32)cc1 ZINC000409427798 343801820 /nfs/dbraw/zinc/80/18/20/343801820.db2.gz KZVDKKUTAOIZRN-FZMZJTMJSA-N 1 2 232.327 2.274 10 10 BECELO Nc1ccc([NH+]2CCC3(CCO3)CC2)cc1 ZINC000220969400 344650650 /nfs/dbraw/zinc/65/06/50/344650650.db2.gz WQMWONBDPLNPHM-UHFFFAOYSA-N 1 2 218.300 2.028 10 10 BECELO Oc1c(Br)cc(F)cc1[C@H]1CC[NH2+]1 ZINC000306944669 351372483 /nfs/dbraw/zinc/37/24/83/351372483.db2.gz YOQOIFJOHYVGIJ-MRVPVSSYSA-N 1 2 246.079 2.328 10 10 BECELO Oc1cc(F)c(F)c(F)c1[C@@H]1CCC[NH2+]1 ZINC000072202140 343069138 /nfs/dbraw/zinc/06/91/38/343069138.db2.gz HCXPIUDEKZZDAL-LURJTMIESA-N 1 2 217.190 2.234 10 10 BECELO CCOC[C@@H]1CC[N@@H+](c2ccc(N)cc2)C1 ZINC000409426459 343797996 /nfs/dbraw/zinc/79/79/96/343797996.db2.gz IDKSNSMHZNMVTF-LLVKDONJSA-N 1 2 220.316 2.132 10 10 BECELO CCOC[C@@H]1CC[N@H+](c2ccc(N)cc2)C1 ZINC000409426459 343797999 /nfs/dbraw/zinc/79/79/99/343797999.db2.gz IDKSNSMHZNMVTF-LLVKDONJSA-N 1 2 220.316 2.132 10 10 BECELO CCOC[C@@H]1C[N@@H+](c2ccc(N)cc2)C[C@@H]1C ZINC000409425281 343818795 /nfs/dbraw/zinc/81/87/95/343818795.db2.gz AFGGRYMYJMBXNR-RYUDHWBXSA-N 1 2 234.343 2.378 10 10 BECELO CCOC[C@@H]1C[N@H+](c2ccc(N)cc2)C[C@@H]1C ZINC000409425281 343818796 /nfs/dbraw/zinc/81/87/96/343818796.db2.gz AFGGRYMYJMBXNR-RYUDHWBXSA-N 1 2 234.343 2.378 10 10 BECELO CCC[C@@H]([NH3+])c1c(F)ccc(F)c1O ZINC000238227616 344991598 /nfs/dbraw/zinc/99/15/98/344991598.db2.gz SFCJYTYCDINRAI-MRVPVSSYSA-N 1 2 201.216 2.470 10 10 BECELO Oc1c(F)cc(Cl)cc1[C@H]1CC[NH2+]1 ZINC000306766727 353037130 /nfs/dbraw/zinc/03/71/30/353037130.db2.gz BVHJGJUZVHIQQR-MRVPVSSYSA-N 1 2 201.628 2.219 10 10 BECELO CC[C@H]1CO[C@@H](C)CN1c1ccc([NH3+])cc1 ZINC000036131867 132340055 /nfs/dbraw/zinc/34/00/55/132340055.db2.gz OTRJEUAPZYFIQF-JQWIXIFHSA-N 1 2 220.316 2.273 10 10 BECELO C[C@@H]1CN(c2ccc([NH3+])cc2)CC(C)(C)O1 ZINC000045687110 132354646 /nfs/dbraw/zinc/35/46/46/132354646.db2.gz DHFSNVNXVMUKRV-SNVBAGLBSA-N 1 2 220.316 2.273 10 10 BECELO C[C@@H]1CSCCN1c1ccc([NH3+])cc1 ZINC000070534727 398330407 /nfs/dbraw/zinc/33/04/07/398330407.db2.gz ZLSPYBZIIQQETF-SECBINFHSA-N 1 2 208.330 2.211 10 10 BECELO CN(CCOc1ccc(N)cc1)c1cccc[nH+]1 ZINC000140266660 343071549 /nfs/dbraw/zinc/07/15/49/343071549.db2.gz RTSBUMZVVVMFCV-UHFFFAOYSA-N 1 2 243.310 2.179 10 10 BECELO C[C@H](O)[C@H]1CCCCN1c1ccc([NH3+])cc1 ZINC000409425642 343819977 /nfs/dbraw/zinc/81/99/77/343819977.db2.gz GHUBOXZWQCLXTG-GXFFZTMASA-N 1 2 220.316 2.009 10 10 BECELO CCCNC(=O)CN(CCC)c1ccc([NH3+])cc1 ZINC000063115933 169221683 /nfs/dbraw/zinc/22/16/83/169221683.db2.gz WDEXWZOHTXGMPW-UHFFFAOYSA-N 1 2 249.358 2.011 10 10 BECELO [NH3+][C@@H](CF)c1c(O)c(F)ccc1Cl ZINC000306898756 386544762 /nfs/dbraw/zinc/54/47/62/386544762.db2.gz XXBWORYCUCCZQG-LURJTMIESA-N 1 2 207.607 2.154 10 10 BECELO CC[C@@H]1CO[C@@H](C)CN1c1ccc([NH3+])cc1 ZINC000036131865 535843350 /nfs/dbraw/zinc/84/33/50/535843350.db2.gz OTRJEUAPZYFIQF-CMPLNLGQSA-N 1 2 220.316 2.273 10 10 BECELO Nc1ccc([C@@H]2CNc3ccccc3N2)c[nH+]1 ZINC000616690456 343541171 /nfs/dbraw/zinc/54/11/71/343541171.db2.gz MSYNMSKUTXQZOK-LBPRGKRZSA-N 1 2 226.283 2.073 10 10 BECELO C[C@H](O)[C@@H]1CCCCN1c1ccc([NH3+])cc1 ZINC000409425638 343819972 /nfs/dbraw/zinc/81/99/72/343819972.db2.gz GHUBOXZWQCLXTG-GWCFXTLKSA-N 1 2 220.316 2.009 10 10 BECELO Oc1c(Br)cc(F)cc1[C@@H]1CC[NH2+]1 ZINC000307355707 352323796 /nfs/dbraw/zinc/32/37/96/352323796.db2.gz YOQOIFJOHYVGIJ-QMMMGPOBSA-N 1 2 246.079 2.328 10 10 BECELO Oc1cc2[nH+]cn(Cc3ccccc3)c2cc1O ZINC000077019058 183263248 /nfs/dbraw/zinc/26/32/48/183263248.db2.gz BHLDXWFKOWPTDE-UHFFFAOYSA-N 1 2 240.262 2.496 10 10 BECELO [NH3+][C@H](CF)c1c(O)c(F)ccc1Cl ZINC000306898757 386544881 /nfs/dbraw/zinc/54/48/81/386544881.db2.gz XXBWORYCUCCZQG-ZCFIWIBFSA-N 1 2 207.607 2.154 10 10 BECELO CC[C@@H]1CO[C@H](C)CN1c1ccc([NH3+])cc1 ZINC000036131862 132339905 /nfs/dbraw/zinc/33/99/05/132339905.db2.gz OTRJEUAPZYFIQF-ZYHUDNBSSA-N 1 2 220.316 2.273 10 10 BECELO COc1ccc(OC)c(Nc2ccc(N)c[nH+]2)c1 ZINC000019951241 175167009 /nfs/dbraw/zinc/16/70/09/175167009.db2.gz PNRBZTBYAOGLDQ-UHFFFAOYSA-N 1 2 245.282 2.425 10 10 BECELO C[C@H]1C[C@H]1[NH2+]Cc1cc(F)cc(F)c1O ZINC000708389451 712191935 /nfs/dbraw/zinc/19/19/35/712191935.db2.gz KURCDQDUBXKZMK-QUBYGPBYSA-N 1 2 213.227 2.168 10 10 BECELO CCOC[C@H]1C[N@@H+](c2ccc(N)cc2)C[C@H]1C ZINC000409425282 343818676 /nfs/dbraw/zinc/81/86/76/343818676.db2.gz AFGGRYMYJMBXNR-VXGBXAGGSA-N 1 2 234.343 2.378 10 10 BECELO CCOC[C@H]1C[N@H+](c2ccc(N)cc2)C[C@H]1C ZINC000409425282 343818677 /nfs/dbraw/zinc/81/86/77/343818677.db2.gz AFGGRYMYJMBXNR-VXGBXAGGSA-N 1 2 234.343 2.378 10 10 BECELO COC[C@@H]1CCCCN1c1ccc([NH3+])cc1 ZINC000396013011 343811153 /nfs/dbraw/zinc/81/11/53/343811153.db2.gz RWQQOLPNVZMIBV-ZDUSSCGKSA-N 1 2 220.316 2.274 10 10 BECELO Oc1cc(F)c(F)c(F)c1[C@H]1CCC[NH2+]1 ZINC000072202141 344508311 /nfs/dbraw/zinc/50/83/11/344508311.db2.gz HCXPIUDEKZZDAL-ZCFIWIBFSA-N 1 2 217.190 2.234 10 10 BECELO [NH3+][C@@H](CF)c1cc(F)cc(Cl)c1O ZINC000238572984 345080475 /nfs/dbraw/zinc/08/04/75/345080475.db2.gz PTNGPJYFYXTTSC-ZETCQYMHSA-N 1 2 207.607 2.154 10 10 BECELO Nc1ccc([C@H]2CNc3ccccc3N2)c[nH+]1 ZINC000616680591 351247703 /nfs/dbraw/zinc/24/77/03/351247703.db2.gz MSYNMSKUTXQZOK-GFCCVEGCSA-N 1 2 226.283 2.073 10 10 BECELO CCC[C@@H]([NH3+])c1ccc(F)c(F)c1O ZINC000238235766 360735911 /nfs/dbraw/zinc/73/59/11/360735911.db2.gz FOVBENHKCDFRNC-MRVPVSSYSA-N 1 2 201.216 2.470 10 10 BECELO Nc1ccc(Nc2ccc3c(c2)OCCO3)[nH+]c1 ZINC000034971815 181720527 /nfs/dbraw/zinc/72/05/27/181720527.db2.gz AXYHQJROUBOKSA-UHFFFAOYSA-N 1 2 243.266 2.179 10 10 BECELO CCCN(c1ccc([NH3+])cc1)[C@@H](C)C(=O)OC ZINC000063115668 169183035 /nfs/dbraw/zinc/18/30/35/169183035.db2.gz UIPQZPAVCAAAJD-JTQLQIEISA-N 1 2 236.315 2.047 10 10 BECELO Nc1[nH+]c(N)c(/N=N\c2ccccc2)cc1O ZINC000100425679 384639969 /nfs/dbraw/zinc/63/99/69/384639969.db2.gz BVBZFKYOQZLANE-NXVVXOECSA-N 1 2 229.243 2.367 10 10 in-vitro BECELO C[C@@H]1CCCC[N@@H+]1CC(=O)c1ccc(O)c(O)c1 ZINC000034989866 176069099 /nfs/dbraw/zinc/06/90/99/176069099.db2.gz HONQJKPJRYGIFA-SNVBAGLBSA-N 1 2 249.310 2.155 10 10 BECELO C[C@@H]1CCCC[N@H+]1CC(=O)c1ccc(O)c(O)c1 ZINC000034989866 176069100 /nfs/dbraw/zinc/06/91/00/176069100.db2.gz HONQJKPJRYGIFA-SNVBAGLBSA-N 1 2 249.310 2.155 10 10 BECELO CC(=O)Nc1cccc(Nc2ccc(N)c[nH+]2)c1 ZINC000019951279 187253282 /nfs/dbraw/zinc/25/32/82/187253282.db2.gz MMMKPGILXUWKHU-UHFFFAOYSA-N 1 2 242.282 2.366 10 10 BECELO C[C@H](c1cc(Cl)ccc1O)[NH+]1CCOCC1 ZINC000132450425 371826232 /nfs/dbraw/zinc/82/62/32/371826232.db2.gz KIVUCQKNYPFMPA-SECBINFHSA-N 1 2 241.718 2.439 10 10 BECELO C[C@H]1CCCC[N@@H+]1CC(=O)c1ccc(O)c(O)c1 ZINC000034989867 177074378 /nfs/dbraw/zinc/07/43/78/177074378.db2.gz HONQJKPJRYGIFA-JTQLQIEISA-N 1 2 249.310 2.155 10 10 BECELO C[C@H]1CCCC[N@H+]1CC(=O)c1ccc(O)c(O)c1 ZINC000034989867 177074380 /nfs/dbraw/zinc/07/43/80/177074380.db2.gz HONQJKPJRYGIFA-JTQLQIEISA-N 1 2 249.310 2.155 10 10 BECELO CC[C@H]1CO[C@H](C)CN1c1ccc([NH3+])cc1 ZINC000036131864 536171351 /nfs/dbraw/zinc/17/13/51/536171351.db2.gz OTRJEUAPZYFIQF-PWSUYJOCSA-N 1 2 220.316 2.273 10 10 BECELO Cc1cc(C[NH2+]Cc2cccc(F)c2O)no1 ZINC000158747196 632483401 /nfs/dbraw/zinc/48/34/01/632483401.db2.gz KRAXZQMOGSLGTG-UHFFFAOYSA-N 1 2 236.246 2.118 10 10 BECELO C[C@H]([NH3+])c1cc(F)cc(Br)c1O ZINC000095706835 644764410 /nfs/dbraw/zinc/76/44/10/644764410.db2.gz XMJQGAVCQNUPDR-BYPYZUCNSA-N 1 2 234.068 2.314 10 10 BECELO Nc1ccc([N@@H+]2CCC[C@H](CF)C2)cc1 ZINC000409428008 343802724 /nfs/dbraw/zinc/80/27/24/343802724.db2.gz LRLGMOFOMRSVHN-SNVBAGLBSA-N 1 2 208.280 2.455 10 10 BECELO Nc1ccc([N@H+]2CCC[C@H](CF)C2)cc1 ZINC000409428008 343802725 /nfs/dbraw/zinc/80/27/25/343802725.db2.gz LRLGMOFOMRSVHN-SNVBAGLBSA-N 1 2 208.280 2.455 10 10 BECELO Oc1c(Br)ccc(F)c1[C@H]1CC[NH2+]1 ZINC000238710724 345115436 /nfs/dbraw/zinc/11/54/36/345115436.db2.gz YVYJIQSCFPKUTH-SSDOTTSWSA-N 1 2 246.079 2.328 10 10 BECELO CCCN(c1ccc([NH3+])cc1)[C@H](C)C(=O)OC ZINC000063115670 169183045 /nfs/dbraw/zinc/18/30/45/169183045.db2.gz UIPQZPAVCAAAJD-SNVBAGLBSA-N 1 2 236.315 2.047 10 10 BECELO COc1ccc(N(C)Cc2ccc[nH+]c2N)cc1 ZINC000052727396 175136190 /nfs/dbraw/zinc/13/61/90/175136190.db2.gz NWIMUXGXRJYWAY-UHFFFAOYSA-N 1 2 243.310 2.309 10 10 BECELO COc1cccc(Nc2ccc(N)c[nH+]2)c1 ZINC000007276282 175281218 /nfs/dbraw/zinc/28/12/18/175281218.db2.gz XOUVJELPNAGQRF-UHFFFAOYSA-N 1 2 215.256 2.416 10 10 BECELO Oc1c(F)cccc1C[NH2+]Cc1nccs1 ZINC000165155823 640540570 /nfs/dbraw/zinc/54/05/70/640540570.db2.gz JAXFLSNVDKJDSD-UHFFFAOYSA-N 1 2 238.287 2.278 10 10 BECELO C[C@H]1C[C@@H]1[NH2+]Cc1cc(F)cc(F)c1O ZINC000708389456 712191860 /nfs/dbraw/zinc/19/18/60/712191860.db2.gz KURCDQDUBXKZMK-WKEGUHRASA-N 1 2 213.227 2.168 10 10 BECELO COc1ccc(Cl)c(O)c1[C@@H]1CCC[NH2+]1 ZINC000308949351 342877796 /nfs/dbraw/zinc/87/77/96/342877796.db2.gz HAPZUOHZVXXDCS-QMMMGPOBSA-N 1 2 227.691 2.479 10 10 BECELO Nc1ccc(Nc2[nH+]cccc2O)cc1 ZINC000039122319 343385796 /nfs/dbraw/zinc/38/57/96/343385796.db2.gz NFWMSYLRSDYZGE-UHFFFAOYSA-N 1 2 201.229 2.113 10 10 BECELO C[N@@H+](c1ccc(N)cc1)[C@@H]1CCSC1 ZINC000037174396 343778288 /nfs/dbraw/zinc/77/82/88/343778288.db2.gz RRBHVWBDBYUDIM-LLVKDONJSA-N 1 2 208.330 2.211 10 10 BECELO C[N@H+](c1ccc(N)cc1)[C@@H]1CCSC1 ZINC000037174396 343778290 /nfs/dbraw/zinc/77/82/90/343778290.db2.gz RRBHVWBDBYUDIM-LLVKDONJSA-N 1 2 208.330 2.211 10 10 BECELO Nc1ccc([N@@H+]2CCC[C@@H](CF)C2)cc1 ZINC000409428007 343802705 /nfs/dbraw/zinc/80/27/05/343802705.db2.gz LRLGMOFOMRSVHN-JTQLQIEISA-N 1 2 208.280 2.455 10 10 BECELO Nc1ccc([N@H+]2CCC[C@@H](CF)C2)cc1 ZINC000409428007 343802707 /nfs/dbraw/zinc/80/27/07/343802707.db2.gz LRLGMOFOMRSVHN-JTQLQIEISA-N 1 2 208.280 2.455 10 10 BECELO [NH3+]c1ccc(N2CCOC[C@@H]3CCC[C@H]32)cc1 ZINC000409427801 343801614 /nfs/dbraw/zinc/80/16/14/343801614.db2.gz KZVDKKUTAOIZRN-SMDDNHRTSA-N 1 2 232.327 2.274 10 10 BECELO [NH3+]c1ccc(N2CC[C@@]3(C2)CCCCO3)cc1 ZINC000409433632 343829625 /nfs/dbraw/zinc/82/96/25/343829625.db2.gz YRYNAMMHCUVLAK-CQSZACIVSA-N 1 2 232.327 2.418 10 10 BECELO CCC[C@H]([NH3+])c1ccc(F)c(F)c1O ZINC000238247049 344997817 /nfs/dbraw/zinc/99/78/17/344997817.db2.gz FOVBENHKCDFRNC-QMMMGPOBSA-N 1 2 201.216 2.470 10 10 BECELO Nc1cc(Sc2nccs2)cc[nH+]1 ZINC000227673880 345263882 /nfs/dbraw/zinc/26/38/82/345263882.db2.gz PAJFZYRELUYXPY-UHFFFAOYSA-N 1 2 209.299 2.272 10 10 BECELO Oc1c(F)ccc(Cl)c1[C@@H]1CC[NH2+]1 ZINC000306843851 351157044 /nfs/dbraw/zinc/15/70/44/351157044.db2.gz DMINKILFVNDGEX-ZETCQYMHSA-N 1 2 201.628 2.219 10 10 BECELO COc1ccc(Cl)c(O)c1[C@H]1CC[NH2+]1 ZINC000307347527 352102965 /nfs/dbraw/zinc/10/29/65/352102965.db2.gz QGVOGVHYZFWINI-SSDOTTSWSA-N 1 2 213.664 2.089 10 10 BECELO C[C@@H](c1cc(Cl)ccc1O)[NH+]1CCOCC1 ZINC000132450225 371826968 /nfs/dbraw/zinc/82/69/68/371826968.db2.gz KIVUCQKNYPFMPA-VIFPVBQESA-N 1 2 241.718 2.439 10 10 BECELO Nc1[nH+]cccc1OCc1ccsc1 ZINC000036866764 385587593 /nfs/dbraw/zinc/58/75/93/385587593.db2.gz PNJCNXVZVFBXMM-UHFFFAOYSA-N 1 2 206.270 2.304 10 10 BECELO Cc1nc(N)c(N=Nc2ccccc2)c(N)[nH+]1 ZINC000263593366 385984258 /nfs/dbraw/zinc/98/42/58/385984258.db2.gz BEFUMGOCHNLNSU-UHFFFAOYSA-N 1 2 228.259 2.365 10 10 BECELO CCO[C@@H]1CCCN(c2ccc([NH3+])cc2)C1 ZINC000058950019 132368629 /nfs/dbraw/zinc/36/86/29/132368629.db2.gz KXRBYJBEXKHCIS-CYBMUJFWSA-N 1 2 220.316 2.274 10 10 BECELO CCOC[C@H]1C[N@@H+](c2ccc(N)cc2)C[C@@H]1C ZINC000409425280 343818777 /nfs/dbraw/zinc/81/87/77/343818777.db2.gz AFGGRYMYJMBXNR-NWDGAFQWSA-N 1 2 234.343 2.378 10 10 BECELO CCOC[C@H]1C[N@H+](c2ccc(N)cc2)C[C@@H]1C ZINC000409425280 343818778 /nfs/dbraw/zinc/81/87/78/343818778.db2.gz AFGGRYMYJMBXNR-NWDGAFQWSA-N 1 2 234.343 2.378 10 10 BECELO C[C@@H](O)[C@H]1CCCCN1c1ccc([NH3+])cc1 ZINC000409425647 343819756 /nfs/dbraw/zinc/81/97/56/343819756.db2.gz GHUBOXZWQCLXTG-ZWNOBZJWSA-N 1 2 220.316 2.009 10 10 BECELO [NH3+]c1ccc(N2CC[C@]3(C2)CCCCO3)cc1 ZINC000409433624 343829789 /nfs/dbraw/zinc/82/97/89/343829789.db2.gz YRYNAMMHCUVLAK-AWEZNQCLSA-N 1 2 232.327 2.418 10 10 BECELO [NH3+][C@H](CF)c1cc(F)cc(Cl)c1O ZINC000238684125 345109249 /nfs/dbraw/zinc/10/92/49/345109249.db2.gz PTNGPJYFYXTTSC-SSDOTTSWSA-N 1 2 207.607 2.154 10 10 BECELO [NH3+][C@H](CF)c1ccc(F)c(Cl)c1O ZINC000306695408 350846571 /nfs/dbraw/zinc/84/65/71/350846571.db2.gz WAVLDCFJHYBTGO-ZCFIWIBFSA-N 1 2 207.607 2.154 10 10 BECELO CC(=O)Nc1ccc(Nc2ccc(N)c[nH+]2)cc1 ZINC000006855303 188225642 /nfs/dbraw/zinc/22/56/42/188225642.db2.gz SNLGUAFEEPBUBE-UHFFFAOYSA-N 1 2 242.282 2.366 10 10 BECELO Oc1cc(F)cc(F)c1[C@@H]1CCCC[NH2+]1 ZINC000215656555 371608724 /nfs/dbraw/zinc/60/87/24/371608724.db2.gz CKWANVDKGSGDQQ-VIFPVBQESA-N 1 2 213.227 2.485 10 10 BECELO Oc1c(Br)cccc1C[NH2+]C1CC1 ZINC000042411476 183252526 /nfs/dbraw/zinc/25/25/26/183252526.db2.gz QFZOGIVVQYWTHM-UHFFFAOYSA-N 1 2 242.116 2.407 10 10 BECELO Oc1ccc(CNc2cccc[nH+]2)c(O)c1 ZINC000019776922 183272103 /nfs/dbraw/zinc/27/21/03/183272103.db2.gz HWCKYGWCCDVGBP-UHFFFAOYSA-N 1 2 216.240 2.105 10 10 BECELO [NH3+]c1ccc(N2CCO[C@H]3CCCC[C@@H]32)cc1 ZINC000043424696 132353191 /nfs/dbraw/zinc/35/31/91/132353191.db2.gz IZNOPXKAYROGLW-KBPBESRZSA-N 1 2 232.327 2.417 10 10 BECELO CCOC1CC[NH+](c2ccc(N)cc2)CC1 ZINC000020267245 535399139 /nfs/dbraw/zinc/39/91/39/535399139.db2.gz KYSPCCNCSCIHKB-UHFFFAOYSA-N 1 2 220.316 2.274 10 10 BECELO Cc1cc(NC(=O)Cc2ccc(N)cc2)cc[nH+]1 ZINC000082698012 178134728 /nfs/dbraw/zinc/13/47/28/178134728.db2.gz LFTFKQWJNIZTDR-UHFFFAOYSA-N 1 2 241.294 2.153 10 10 BECELO Nc1cc([C@H]2CNc3ccccc3N2)cc[nH+]1 ZINC000616679902 351246909 /nfs/dbraw/zinc/24/69/09/351246909.db2.gz HRMKVZLXJGGYJB-GFCCVEGCSA-N 1 2 226.283 2.073 10 10 BECELO Nc1ccc([N@@H+]2CCCSCC2)cc1 ZINC000042443700 362000648 /nfs/dbraw/zinc/00/06/48/362000648.db2.gz GQDUSJZPJOUUCU-UHFFFAOYSA-N 1 2 208.330 2.212 10 10 BECELO Nc1ccc([N@H+]2CCCSCC2)cc1 ZINC000042443700 362000652 /nfs/dbraw/zinc/00/06/52/362000652.db2.gz GQDUSJZPJOUUCU-UHFFFAOYSA-N 1 2 208.330 2.212 10 10 BECELO CCOC[C@@H]1C[N@@H+](c2ccc(N)cc2)C[C@H]1C ZINC000409425276 343818652 /nfs/dbraw/zinc/81/86/52/343818652.db2.gz AFGGRYMYJMBXNR-NEPJUHHUSA-N 1 2 234.343 2.378 10 10 BECELO CCOC[C@@H]1C[N@H+](c2ccc(N)cc2)C[C@H]1C ZINC000409425276 343818653 /nfs/dbraw/zinc/81/86/53/343818653.db2.gz AFGGRYMYJMBXNR-NEPJUHHUSA-N 1 2 234.343 2.378 10 10 BECELO CCC[C@H]([NH3+])c1c(F)ccc(F)c1O ZINC000238242092 344998390 /nfs/dbraw/zinc/99/83/90/344998390.db2.gz SFCJYTYCDINRAI-QMMMGPOBSA-N 1 2 201.216 2.470 10 10 BECELO Oc1c(Br)ccc(F)c1[C@@H]1CC[NH2+]1 ZINC000238710678 345115447 /nfs/dbraw/zinc/11/54/47/345115447.db2.gz YVYJIQSCFPKUTH-ZETCQYMHSA-N 1 2 246.079 2.328 10 10 BECELO Oc1c(F)ccc(Cl)c1[C@H]1CC[NH2+]1 ZINC000306843850 351156976 /nfs/dbraw/zinc/15/69/76/351156976.db2.gz DMINKILFVNDGEX-SSDOTTSWSA-N 1 2 201.628 2.219 10 10 BECELO COc1ccc(Cl)c(O)c1[C@H]([NH3+])CF ZINC000306940133 351361105 /nfs/dbraw/zinc/36/11/05/351361105.db2.gz HBGIJTBSRDQBJE-ZCFIWIBFSA-N 1 2 219.643 2.024 10 10 BECELO Oc1c2c(c3c[nH+]ccc3c1O)CCC2 ZINC000039096209 183255716 /nfs/dbraw/zinc/25/57/16/183255716.db2.gz WQLOIUMMXSEOBJ-UHFFFAOYSA-N 1 2 201.225 2.135 10 10 BECELO Oc1cccc(O)c1CNc1cccc[nH+]1 ZINC000039097798 183293221 /nfs/dbraw/zinc/29/32/21/183293221.db2.gz CNCQYNXDPDSVSB-UHFFFAOYSA-N 1 2 216.240 2.105 10 10 BECELO Oc1ccccc1C[NH2+]CC(F)(F)C(F)F ZINC000191765926 183301144 /nfs/dbraw/zinc/30/11/44/183301144.db2.gz AEASDUUPFOVHHC-UHFFFAOYSA-N 1 2 237.196 2.382 10 10 BECELO C[C@@H]1C[C@@H]1[NH2+]Cc1cc(F)cc(F)c1O ZINC000708389439 712191883 /nfs/dbraw/zinc/19/18/83/712191883.db2.gz KURCDQDUBXKZMK-LDWIPMOCSA-N 1 2 213.227 2.168 10 10 BECELO COc1ccc(Cl)c(O)c1[C@H]1CCC[NH2+]1 ZINC000308773739 342870603 /nfs/dbraw/zinc/87/06/03/342870603.db2.gz HAPZUOHZVXXDCS-MRVPVSSYSA-N 1 2 227.691 2.479 10 10 BECELO C[C@@H](O)[C@@H]1CCCCN1c1ccc([NH3+])cc1 ZINC000409425645 343819915 /nfs/dbraw/zinc/81/99/15/343819915.db2.gz GHUBOXZWQCLXTG-MFKMUULPSA-N 1 2 220.316 2.009 10 10 BECELO COc1ccc(Cl)c(O)c1[C@@H]1CC[NH2+]1 ZINC000307187791 351588243 /nfs/dbraw/zinc/58/82/43/351588243.db2.gz QGVOGVHYZFWINI-ZETCQYMHSA-N 1 2 213.664 2.089 10 10 BECELO CS[C@@H]1CCN(c2ccc([NH3+])cc2)C1 ZINC000307205597 351608375 /nfs/dbraw/zinc/60/83/75/351608375.db2.gz GSNAHOOAMNSQMS-LLVKDONJSA-N 1 2 208.330 2.211 10 10 BECELO CC(C)(C)OC(=O)C([N+]#N)c1ccccc1F ZINC000584642333 358327871 /nfs/dbraw/zinc/32/78/71/358327871.db2.gz COQGNWLXSGMOIY-UHFFFAOYSA-N 1 2 236.246 2.186 10 10 BECELO CCCCn1c[nH+]c2cc(O)c(O)cc21 ZINC000039096445 169037058 /nfs/dbraw/zinc/03/70/58/169037058.db2.gz VEGRHDIWAPTIFY-UHFFFAOYSA-N 1 2 206.245 2.248 10 10 BECELO Nc1ccc(CSc2nccs2)c[nH+]1 ZINC000050839261 384491370 /nfs/dbraw/zinc/49/13/70/384491370.db2.gz KNNCHYOXZFAEOB-UHFFFAOYSA-N 1 2 223.326 2.413 10 10 BECELO [NH3+][C@H](CCF)c1cccc(Cl)c1O ZINC000575438902 387122078 /nfs/dbraw/zinc/12/20/78/387122078.db2.gz GKUDZZJZANCPFX-MRVPVSSYSA-N 1 2 203.644 2.405 10 10 BECELO [NH3+]c1ccc(N2CCO[C@@H]3CCCC[C@@H]32)cc1 ZINC000043424697 132353008 /nfs/dbraw/zinc/35/30/08/132353008.db2.gz IZNOPXKAYROGLW-UONOGXRCSA-N 1 2 232.327 2.417 10 10 BECELO COc1ccc(Nc2ccc(N)c[nH+]2)cc1 ZINC000007275726 175156185 /nfs/dbraw/zinc/15/61/85/175156185.db2.gz ZLXHXXWFYGXTEP-UHFFFAOYSA-N 1 2 215.256 2.416 10 10 BECELO COc1ccccc1Nc1ccc(N)c[nH+]1 ZINC000007276579 175339760 /nfs/dbraw/zinc/33/97/60/175339760.db2.gz VJKNQKOSRGJIHR-UHFFFAOYSA-N 1 2 215.256 2.416 10 10 BECELO Cc1cc(Nc2ccc(N)cc2)nc(C)[nH+]1 ZINC000037756802 178191954 /nfs/dbraw/zinc/19/19/54/178191954.db2.gz LOWOUFBDTUWSDT-UHFFFAOYSA-N 1 2 214.272 2.419 10 10 BECELO Nc1cc[nH+]c(Sc2nccs2)c1 ZINC000043569746 343179714 /nfs/dbraw/zinc/17/97/14/343179714.db2.gz LIPTVHWKLRLTPG-UHFFFAOYSA-N 1 2 209.299 2.272 10 10 BECELO Nc1[nH+]cccc1[C@H]1CNc2ccccc2N1 ZINC000616680548 351247992 /nfs/dbraw/zinc/24/79/92/351247992.db2.gz LXISGNWRCGGOGJ-GFCCVEGCSA-N 1 2 226.283 2.243 10 10 BECELO COc1cc(Nc2ccc(N)c[nH+]2)cc(OC)c1 ZINC000034964508 351366694 /nfs/dbraw/zinc/36/66/94/351366694.db2.gz QXQWSLISMXGBGJ-UHFFFAOYSA-N 1 2 245.282 2.425 10 10 BECELO Oc1c(Br)cccc1C[NH+]1CCC1 ZINC000306446945 360021378 /nfs/dbraw/zinc/02/13/78/360021378.db2.gz SXGCVAVYCBUPSM-UHFFFAOYSA-N 1 2 242.116 2.360 10 10 BECELO Nc1cc([C@@H]2CNc3ccccc3N2)cc[nH+]1 ZINC000616689830 369112288 /nfs/dbraw/zinc/11/22/88/369112288.db2.gz HRMKVZLXJGGYJB-LBPRGKRZSA-N 1 2 226.283 2.073 10 10 BECELO Cc1c(Cl)cc(Cl)c(O)c1C[NH3+] ZINC000029221249 177596535 /nfs/dbraw/zinc/59/65/35/177596535.db2.gz MNDYVUHHRSMKHE-UHFFFAOYSA-N 1 2 206.072 2.466 10 10 BECELO CCOC[C@H]1CC[N@@H+](c2ccc(N)cc2)C1 ZINC000409426460 343797915 /nfs/dbraw/zinc/79/79/15/343797915.db2.gz IDKSNSMHZNMVTF-NSHDSACASA-N 1 2 220.316 2.132 10 10 BECELO CCOC[C@H]1CC[N@H+](c2ccc(N)cc2)C1 ZINC000409426460 343797916 /nfs/dbraw/zinc/79/79/16/343797916.db2.gz IDKSNSMHZNMVTF-NSHDSACASA-N 1 2 220.316 2.132 10 10 BECELO COC[C@H]1CCCCN1c1ccc([NH3+])cc1 ZINC000396013009 343811021 /nfs/dbraw/zinc/81/10/21/343811021.db2.gz RWQQOLPNVZMIBV-CYBMUJFWSA-N 1 2 220.316 2.274 10 10 BECELO CCC[C@H]([NH3+])c1c(O)cc(F)cc1F ZINC000238242560 344999177 /nfs/dbraw/zinc/99/91/77/344999177.db2.gz YFUNPMDURVHHEM-QMMMGPOBSA-N 1 2 201.216 2.470 10 10 BECELO CCOC[C@@H]1CCCN1c1ccc([NH3+])cc1 ZINC000409425042 350475873 /nfs/dbraw/zinc/47/58/73/350475873.db2.gz DUKWQSUIJAYQMQ-ZDUSSCGKSA-N 1 2 220.316 2.274 10 10 BECELO COc1ccc(Cl)c(O)c1[C@@H]([NH3+])CF ZINC000306678746 350833338 /nfs/dbraw/zinc/83/33/38/350833338.db2.gz HBGIJTBSRDQBJE-LURJTMIESA-N 1 2 219.643 2.024 10 10 BECELO Oc1c(F)c(Br)ccc1[C@@H]1CC[NH2+]1 ZINC000307128875 351492688 /nfs/dbraw/zinc/49/26/88/351492688.db2.gz PHXWUEVLVXJXFV-ZETCQYMHSA-N 1 2 246.079 2.328 10 10 BECELO CS[C@H]1CCN(c2ccc([NH3+])cc2)C1 ZINC000307205598 351608578 /nfs/dbraw/zinc/60/85/78/351608578.db2.gz GSNAHOOAMNSQMS-NSHDSACASA-N 1 2 208.330 2.211 10 10 BECELO Oc1ccc(C2=CSC3=[NH+]CCCN23)cc1O ZINC000105650549 183268111 /nfs/dbraw/zinc/26/81/11/183268111.db2.gz UJPIDCUCNVZJAQ-UHFFFAOYSA-N 1 2 248.307 2.205 10 10 BECELO C[C@H]1CN(c2ccc([NH3+])cc2)CC(C)(C)O1 ZINC000045687111 132354774 /nfs/dbraw/zinc/35/47/74/132354774.db2.gz DHFSNVNXVMUKRV-JTQLQIEISA-N 1 2 220.316 2.273 10 10 BECELO COc1ccc(Nc2ccc(N)c[nH+]2)cc1OC ZINC000019951311 175156152 /nfs/dbraw/zinc/15/61/52/175156152.db2.gz PUWQLPSGUVPHGZ-UHFFFAOYSA-N 1 2 245.282 2.425 10 10 BECELO CCO[C@H]1CCCN(c2ccc([NH3+])cc2)C1 ZINC000058950022 535621803 /nfs/dbraw/zinc/62/18/03/535621803.db2.gz KXRBYJBEXKHCIS-ZDUSSCGKSA-N 1 2 220.316 2.274 10 10 BECELO