smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C[C@@]2(CN1C1COC1)COCC[N@H+](Cc1cc(F)ccc1O)C2 ZINC001276064020 861309371 /nfs/dbraw/zinc/30/93/71/861309371.db2.gz OTBVPXMOLDFYBG-GOSISDBHSA-N 1 1 350.390 0.981 20 10 FCCDMO O=C1CO[C@]2(CC[N@H+](Cc3c(O)cc(O)cc3O)C2)CN1C1COC1 ZINC001276552930 861474148 /nfs/dbraw/zinc/47/41/48/861474148.db2.gz HIFWJBPOIADLOG-KRWDZBQOSA-N 1 1 350.371 0.006 20 10 FCCDMO O=C1CO[C@@]2(CC[N@H+](Cc3cc(O)c(O)cc3O)C2)CN1C1COC1 ZINC001276781504 861608059 /nfs/dbraw/zinc/60/80/59/861608059.db2.gz XKHLJWGESXWOFL-QGZVFWFLSA-N 1 1 350.371 0.006 20 10 FCCDMO CNC(=O)CO[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1cc(O)ccc1O)C2 ZINC001141157150 849383754 /nfs/dbraw/zinc/38/37/54/849383754.db2.gz CSFRZJPPFIZRGB-QAPCUYQASA-N 1 1 350.415 0.984 20 10 FCCDMO CN(C)CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)CN1C(=O)CSC1=S ZINC001144844502 849536071 /nfs/dbraw/zinc/53/60/71/849536071.db2.gz TXEOJJIBVZALHW-NWDGAFQWSA-N 1 1 356.517 0.084 20 10 FCCDMO CN(C)CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)CN1C(=O)CSC1=S ZINC001144844502 849536079 /nfs/dbraw/zinc/53/60/79/849536079.db2.gz TXEOJJIBVZALHW-NWDGAFQWSA-N 1 1 356.517 0.084 20 10 FCCDMO COc1ccc(C[N@@H+]2CCO[C@@]3(C2)COCCN(C(C)=O)C3)c(O)c1 ZINC001203622977 853583268 /nfs/dbraw/zinc/58/32/68/853583268.db2.gz HPVGXPKSHCKRPP-GOSISDBHSA-N 1 1 350.415 0.851 20 10 FCCDMO COc1ccc(C[N@H+]2CCO[C@@]3(C2)COCCN(C(C)=O)C3)c(O)c1 ZINC001203622977 853583282 /nfs/dbraw/zinc/58/32/82/853583282.db2.gz HPVGXPKSHCKRPP-GOSISDBHSA-N 1 1 350.415 0.851 20 10 FCCDMO CN(C)c1ccc(C[N@H+]2CC[C@H]3CN(S(=O)(=O)N(C)C)C[C@H]32)c(O)c1 ZINC001278923532 862571865 /nfs/dbraw/zinc/57/18/65/862571865.db2.gz GIZSWPMZDICOLK-XJKSGUPXSA-N 1 1 368.503 0.771 20 10 FCCDMO CN(C)c1ccc(C[N@H+]2CC[C@H]3[C@@H]2CCN3S(=O)(=O)N(C)C)c(O)c1 ZINC001278924272 862573366 /nfs/dbraw/zinc/57/33/66/862573366.db2.gz WIFFEKUGSORADP-HOTGVXAUSA-N 1 1 368.503 0.913 20 10 FCCDMO COCCOCN1CCO[C@H]2C[N@@H+](Cc3ccc(O)c(C)c3O)C[C@@H]21 ZINC001279313078 862822947 /nfs/dbraw/zinc/82/29/47/862822947.db2.gz KMILSCCHKXZHCJ-RDJZCZTQSA-N 1 1 352.431 0.912 20 10 FCCDMO Cc1ccc(C[N@@H+]2C[C@@H]3OCCN(S(=O)(=O)N(C)C)[C@H]3C2)c(O)c1 ZINC001279339191 862834964 /nfs/dbraw/zinc/83/49/64/862834964.db2.gz XZZITJMHABHUEZ-HOCLYGCPSA-N 1 1 355.460 0.392 20 10 FCCDMO COc1cc(C[N@H+]2CCC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)c(O)cc1O ZINC001231634750 857362504 /nfs/dbraw/zinc/36/25/04/857362504.db2.gz ANWHSNDZWKOKDX-YPMHNXCESA-N 1 1 356.444 0.962 20 10 FCCDMO COC(=O)[C@@H]1C[C@H](C(=O)OC)C[N@H+](Cc2cc(OC)c(O)cc2O)C1 ZINC001231638422 857362797 /nfs/dbraw/zinc/36/27/97/857362797.db2.gz ZZIAVPAAXRZJMO-TXEJJXNPSA-N 1 1 353.371 0.891 20 10 FCCDMO COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CC[N@@H+]2Cc2cc(O)c(O)c(O)c2)O1 ZINC001233012633 857376671 /nfs/dbraw/zinc/37/66/71/857376671.db2.gz PFKALVREUGNTER-DFBGVHRSSA-N 1 1 352.387 0.298 20 10 FCCDMO COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CC[N@H+]2Cc2cc(O)c(O)c(O)c2)O1 ZINC001233012633 857376676 /nfs/dbraw/zinc/37/66/76/857376676.db2.gz PFKALVREUGNTER-DFBGVHRSSA-N 1 1 352.387 0.298 20 10 FCCDMO COCCN1C[C@@H]2C[N@@H+](Cc3cc(OC)c(OC)cc3O)C[C@@H]2C1=O ZINC001236755623 857443595 /nfs/dbraw/zinc/44/35/95/857443595.db2.gz ROXBEYKLVXJMHW-KBPBESRZSA-N 1 1 350.415 0.946 20 10 FCCDMO CC(=O)N(C)[C@@H]1CC[N@H+](Cc2ccc(N3CCS(=O)(=O)CC3)cc2)C1 ZINC001237219313 857450921 /nfs/dbraw/zinc/45/09/21/857450921.db2.gz KITUURKZZDXACV-GOSISDBHSA-N 1 1 365.499 0.974 20 10 FCCDMO CC(=O)N(C)[C@@H]1CC[N@@H+](Cc2ccc(N3CCS(=O)(=O)CC3)cc2)C1 ZINC001237219313 857450927 /nfs/dbraw/zinc/45/09/27/857450927.db2.gz KITUURKZZDXACV-GOSISDBHSA-N 1 1 365.499 0.974 20 10 FCCDMO COc1cc(O)c(C[N@@H+](C)C[C@H](O)CO)cc1I ZINC001248465729 857627928 /nfs/dbraw/zinc/62/79/28/857627928.db2.gz HCRZOZMBDVCVJP-VIFPVBQESA-N 1 1 367.183 0.790 20 10 FCCDMO CN(C)S(=O)(=O)N1CC2(C1)C[NH+](Cc1ccc3c(c1)CCCN3C)C2 ZINC001279551305 862953032 /nfs/dbraw/zinc/95/30/32/862953032.db2.gz MSHCVSPZUZSYKI-UHFFFAOYSA-N 1 1 364.515 0.993 20 10 FCCDMO O=C(CN1C(=O)CSC1=S)N1CC2(C1)CC[N@@H+](Cc1cn[nH]c1)C2 ZINC001269898008 859597861 /nfs/dbraw/zinc/59/78/61/859597861.db2.gz MGOFLFYYSVNDLA-UHFFFAOYSA-N 1 1 365.484 0.304 20 10 FCCDMO COc1cccc(C[N@@H+]2C[C@@H]3C(C(=O)NCC(F)F)=NO[C@@H]3C2)c1O ZINC001279977200 863163361 /nfs/dbraw/zinc/16/33/61/863163361.db2.gz FIYYZGWLRBPMQO-CMPLNLGQSA-N 1 1 355.341 0.969 20 10 FCCDMO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCC[C@@H](CS(N)(=O)=O)C2)cc1 ZINC000265171796 529780771 /nfs/dbraw/zinc/78/07/71/529780771.db2.gz DWYNDTSFDLMPMM-OAHLLOKOSA-N 1 1 368.503 0.369 20 10 FCCDMO CN(C)c1ccc(CNC(=O)C[N@H+]2CCC[C@@H](CS(N)(=O)=O)C2)cc1 ZINC000265171796 529780772 /nfs/dbraw/zinc/78/07/72/529780772.db2.gz DWYNDTSFDLMPMM-OAHLLOKOSA-N 1 1 368.503 0.369 20 10 FCCDMO CNC(=O)C[NH+]1CCC(NC(=O)NCc2cccc(OC)c2O)CC1 ZINC000266663087 529861807 /nfs/dbraw/zinc/86/18/07/529861807.db2.gz KMSPIGQOUOPWNY-UHFFFAOYSA-N 1 1 350.419 0.410 20 10 FCCDMO O=C(Cn1cnnn1)N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC000158097173 229192688 /nfs/dbraw/zinc/19/26/88/229192688.db2.gz IMRDLIOQOUTNRB-ZDUSSCGKSA-N 1 1 350.810 0.813 20 10 FCCDMO COc1c(O)c(C[N@@H+](C)C[C@H](O)CN2CCOCC2)ccc1[N+](=O)[O-] ZINC000278279081 488864662 /nfs/dbraw/zinc/86/46/62/488864662.db2.gz SPUYOLRWRLVFIK-ZDUSSCGKSA-N 1 1 355.391 0.434 20 10 FCCDMO COc1ccc(N2CCN(CCNC(=O)[C@@H]3CSC[NH2+]3)CC2)cc1 ZINC000269289111 488487409 /nfs/dbraw/zinc/48/74/09/488487409.db2.gz KENMJHLPLCPWDW-INIZCTEOSA-N 1 1 350.488 0.596 20 10 FCCDMO NC(=O)C[C@H]([NH3+])C(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F ZINC000269729652 488512672 /nfs/dbraw/zinc/51/26/72/488512672.db2.gz RWJSPWHRQWRGDU-ZDUSSCGKSA-N 1 1 374.363 0.361 20 10 FCCDMO CCOc1ccc(O)c(C[NH+]2CCN(C(=O)CN3CCOCC3)CC2)c1 ZINC000271052376 488519027 /nfs/dbraw/zinc/51/90/27/488519027.db2.gz WYQZLNHLCRHMFI-UHFFFAOYSA-N 1 1 363.458 0.767 20 10 FCCDMO Cc1ccc(C(=O)N(CC[NH+](C)C)[C@H]2CCS(=O)(=O)C2)c(O)c1O ZINC000272755649 488603609 /nfs/dbraw/zinc/60/36/09/488603609.db2.gz PEBQLRGEALLQQM-LBPRGKRZSA-N 1 1 356.444 0.597 20 10 FCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CC[C@](C)(O)C3)CC2)cc1 ZINC000274941396 488746195 /nfs/dbraw/zinc/74/61/95/488746195.db2.gz NURJAUDOBHSTRN-IBGZPJMESA-N 1 1 362.474 0.984 20 10 FCCDMO COc1ccc(N2CC[NH+](CCNC(=O)C[C@@H]3CCCC(=O)N3)CC2)cc1 ZINC000289997154 489107222 /nfs/dbraw/zinc/10/72/22/489107222.db2.gz UOTISBKODHQNOJ-INIZCTEOSA-N 1 1 374.485 0.992 20 10 FCCDMO C[N@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)c2c(F)ccc(O)c2O)CC1 ZINC000294976631 489190361 /nfs/dbraw/zinc/19/03/61/489190361.db2.gz OHFAPWGSWSDGSH-GFCCVEGCSA-N 1 1 351.378 0.616 20 10 FCCDMO COc1ccc(N2CC[NH+](CCNC(=O)Nc3ncn(C)n3)CC2)cc1 ZINC000296891633 489198769 /nfs/dbraw/zinc/19/87/69/489198769.db2.gz VMZGBFXXEKZDPX-UHFFFAOYSA-N 1 1 359.434 0.767 20 10 FCCDMO COc1ccc(N2CCC[N@@H+](Cc3cc(=O)n(C)c(=O)n3C)CC2)cc1 ZINC000368750498 489221450 /nfs/dbraw/zinc/22/14/50/489221450.db2.gz DVYVMBUXLNPALI-UHFFFAOYSA-N 1 1 358.442 0.805 20 10 FCCDMO CN(C)c1ccc(CNC(=O)C(=O)NCCC[NH+]2CCOCC2)cc1F ZINC000283505145 489267872 /nfs/dbraw/zinc/26/78/72/489267872.db2.gz HVTWEKUNJKMZFG-UHFFFAOYSA-N 1 1 366.437 0.346 20 10 FCCDMO COC(=O)c1cn(CC[NH2+]Cc2ccc([N+](=O)[O-])c(OC)c2O)nn1 ZINC000285056862 489316490 /nfs/dbraw/zinc/31/64/90/489316490.db2.gz LMCJZBGDHGRCBQ-UHFFFAOYSA-N 1 1 351.319 0.477 20 10 FCCDMO CN1CC[NH+](CCCNC(=O)c2cc(NS(C)(=O)=O)ccc2O)CC1 ZINC000299204402 489417540 /nfs/dbraw/zinc/41/75/40/489417540.db2.gz BEWRDJZNMFLXTB-UHFFFAOYSA-N 1 1 370.475 0.131 20 10 FCCDMO C[C@@H](O)C[NH+]1CCN(C(=O)NCc2ccc(N3CCOCC3)cc2)CC1 ZINC000287187431 489469267 /nfs/dbraw/zinc/46/92/67/489469267.db2.gz NYGOBXWKVJZDCU-MRXNPFEDSA-N 1 1 362.474 0.731 20 10 FCCDMO COc1ccc(N2CC[NH+](CCNC(=O)NCc3cnnn3C)CC2)cc1 ZINC000287291096 489475126 /nfs/dbraw/zinc/47/51/26/489475126.db2.gz SCSZMMYRDRJUSG-UHFFFAOYSA-N 1 1 373.461 0.445 20 10 FCCDMO CC[N@@H+]1CCO[C@@H](C(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000072987346 527728471 /nfs/dbraw/zinc/72/84/71/527728471.db2.gz BGTQEXWKEGXTSU-QGZVFWFLSA-N 1 1 351.422 0.999 20 10 FCCDMO CC[N@H+]1CCO[C@@H](C(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000072987346 527728477 /nfs/dbraw/zinc/72/84/77/527728477.db2.gz BGTQEXWKEGXTSU-QGZVFWFLSA-N 1 1 351.422 0.999 20 10 FCCDMO CC(C)[N@@H+](CCO)CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000176364484 528909386 /nfs/dbraw/zinc/90/93/86/528909386.db2.gz YZZTWQJBMZZERG-UHFFFAOYSA-N 1 1 353.438 0.981 20 10 FCCDMO CN(C)c1ccc([C@H](CNC(=O)N2CCS(=O)(=O)CC2)[NH+](C)C)cc1 ZINC000899105716 665929026 /nfs/dbraw/zinc/92/90/26/665929026.db2.gz YVJKANBSYCQMKL-INIZCTEOSA-N 1 1 368.503 0.795 20 10 FCCDMO CNC(=O)C[NH+]1CCC(NC(=O)NCc2cc(OC)ccc2O)CC1 ZINC000734065736 666951069 /nfs/dbraw/zinc/95/10/69/666951069.db2.gz BRWNUMNLUGINSK-UHFFFAOYSA-N 1 1 350.419 0.410 20 10 FCCDMO COc1ccc(N2CCN(C[C@H](O)C[N@@H+](C)C(C)(C)CO)CC2)cc1 ZINC000754042461 667581044 /nfs/dbraw/zinc/58/10/44/667581044.db2.gz JEJGQMFZCDWNMI-QGZVFWFLSA-N 1 1 351.491 0.881 20 10 FCCDMO COCC[N@H+]1CC[C@H](NC(=O)C(=O)NCCCSc2nccs2)C1 ZINC000804897390 668056006 /nfs/dbraw/zinc/05/60/06/668056006.db2.gz MQQXYDVOXIALNY-LBPRGKRZSA-N 1 1 372.516 0.578 20 10 FCCDMO CCC[N@@H+](CCO)C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000779219611 668410690 /nfs/dbraw/zinc/41/06/90/668410690.db2.gz NGDVHZFXICQSRM-SFHVURJKSA-N 1 1 351.491 0.882 20 10 FCCDMO CS(=O)(=O)N1CCN(CC[NH2+]Cc2c(O)ccc(Cl)c2F)CC1 ZINC000790958705 668884596 /nfs/dbraw/zinc/88/45/96/668884596.db2.gz AFQPMUQYOFKEAM-UHFFFAOYSA-N 1 1 365.858 0.852 20 10 FCCDMO O=S(=O)(CC[NH2+]Cc1c(O)ccc(Cl)c1F)N1CCOCC1 ZINC000790960008 668884635 /nfs/dbraw/zinc/88/46/35/668884635.db2.gz RNUZMEBRFHBFIR-UHFFFAOYSA-N 1 1 352.815 0.936 20 10 FCCDMO CN(Cc1ccc(N2CC[NH+](C)CC2)cc1)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000814170791 669877301 /nfs/dbraw/zinc/87/73/01/669877301.db2.gz CNRFDSJQMWDSFL-GOSISDBHSA-N 1 1 366.531 0.904 20 10 FCCDMO O=C(NCC(=O)N1CC[NH2+]CC1)NCc1cc(Cl)cc(Cl)c1O ZINC000841920752 670620592 /nfs/dbraw/zinc/62/05/92/670620592.db2.gz QPIAAXZUQDELLF-UHFFFAOYSA-N 1 1 361.229 0.930 20 10 FCCDMO COc1c([O-])c(C[N@H+]2CCC[C@@H](C(=O)NCC[NH3+])C2)ccc1[N+](=O)[O-] ZINC000843047923 670770282 /nfs/dbraw/zinc/77/02/82/670770282.db2.gz BVNYCQZHAOYNSQ-GFCCVEGCSA-N 1 1 352.391 0.596 20 10 FCCDMO COc1ccc(N(C)CC[N@H+](C)CC(=O)N[C@@H](C)C(=O)N(C)C)cc1 ZINC000844398736 670922220 /nfs/dbraw/zinc/92/22/20/670922220.db2.gz AQSUXRCJUKHTPV-AWEZNQCLSA-N 1 1 350.463 0.656 20 10 FCCDMO COc1ccc(N(C)CC[N@@H+](C)CC(=O)N[C@@H](C)C(=O)N(C)C)cc1 ZINC000844398736 670922221 /nfs/dbraw/zinc/92/22/21/670922221.db2.gz AQSUXRCJUKHTPV-AWEZNQCLSA-N 1 1 350.463 0.656 20 10 FCCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](C)C[C@H]1COCCO1)cc2=O ZINC000852494839 671510325 /nfs/dbraw/zinc/51/03/25/671510325.db2.gz FTZIXUNELGPXRO-LBPRGKRZSA-N 1 1 350.375 0.459 20 10 FCCDMO CC[C@@H](O)CNC(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000853543033 671549728 /nfs/dbraw/zinc/54/97/28/671549728.db2.gz YSOIANGCIYCGCR-MRXNPFEDSA-N 1 1 350.463 0.887 20 10 FCCDMO COC(=O)Cn1cc(C[NH2+]C[C@@H](c2ccc(N(C)C)cc2)N(C)C)nn1 ZINC000898450149 1194032696 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CFGPIYKQTMVCLK-KXBFYZLASA-N 1 1 361.442 0.768 20 10 FCCDMO Cc1ccc(C[NH+]2CC3(C2)COCC(=O)N3C[C@H]2CCC(=O)N2)c(O)c1 ZINC001275387585 1211228800 /nfs/dbraw/zinc/22/88/00/1211228800.db2.gz GYMUXAQMLGYLQT-OAHLLOKOSA-N 1 1 359.426 0.392 20 10 FCCDMO O=C1CC[C@@H](CN2CC[C@@]3(CCC[N@H+]3Cc3ccc(O)c(O)c3)C2=O)N1 ZINC001275580467 1211259898 /nfs/dbraw/zinc/25/98/98/1211259898.db2.gz WWQFHQWCDFLDTC-LIRRHRJNSA-N 1 1 359.426 0.943 20 10 FCCDMO O=C1CC[C@@H](CN2CC[C@@]3(CCC[N@@H+]3Cc3ccc(O)c(O)c3)C2=O)N1 ZINC001275580467 1211259902 /nfs/dbraw/zinc/25/99/02/1211259902.db2.gz WWQFHQWCDFLDTC-LIRRHRJNSA-N 1 1 359.426 0.943 20 10 FCCDMO COC(CN1C[C@@]2(CC[N@H+](Cc3ccc(O)c(O)c3)C2)OCC1=O)OC ZINC001275579019 1211259938 /nfs/dbraw/zinc/25/99/38/1211259938.db2.gz OIDGBSWCYOWGEG-SFHVURJKSA-N 1 1 366.414 0.520 20 10 FCCDMO COC(CN1C[C@@]2(CC[N@@H+](Cc3ccc(O)c(O)c3)C2)OCC1=O)OC ZINC001275579019 1211259942 /nfs/dbraw/zinc/25/99/42/1211259942.db2.gz OIDGBSWCYOWGEG-SFHVURJKSA-N 1 1 366.414 0.520 20 10 FCCDMO 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KXUMTQDVHZTSLL-LNLFQRSKSA-N 1 1 360.502 0.329 20 10 FCCDMO COc1ccc(N2CC[NH+](C[C@@H](O)CN3C(=O)CN(C)C3=O)CC2)cc1 ZINC000758197341 1220203208 /nfs/dbraw/zinc/20/32/08/1220203208.db2.gz IFNAVUAPXSAWJZ-OAHLLOKOSA-N 1 1 362.430 0.072 20 10 FCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3C[C@@H]4C[C@]4(CO)C3)CC2)cc1 ZINC000782946966 1221200616 /nfs/dbraw/zinc/20/06/16/1221200616.db2.gz UOCLRPKKDLJGNZ-OXJNMPFZSA-N 1 1 374.485 0.841 20 10 FCCDMO CC(=O)N1CC(=O)NC[C@]12CC[N@H+](Cc1ccc3c(c1)CCCN3C)C2 ZINC001138357849 1222503038 /nfs/dbraw/zinc/50/30/38/1222503038.db2.gz WRBSKCSMQAECQQ-FQEVSTJZSA-N 1 1 356.470 0.992 20 10 FCCDMO Cn1ccnc1C(=O)N[C@@H]1C[N@@H+](Cc2cc(O)ccc2O)[C@@H]2CCCO[C@H]12 ZINC001141158675 1222634403 /nfs/dbraw/zinc/63/44/03/1222634403.db2.gz JHSGREUACAFXCT-BFYDXBDKSA-N 1 1 372.425 0.993 20 10 FCCDMO NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)NCC(F)(F)C[NH3+])cc2)C1 ZINC000841720963 1222828457 /nfs/dbraw/zinc/82/84/57/1222828457.db2.gz AXQOAJIELIKXAB-ZDUSSCGKSA-N 1 1 369.416 0.782 20 10 FCCDMO 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