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(CN(Cc1ccc([N+](=O)[O-])cc1)C(O)=NS(=O)(=O)c1ccc(F)cc1)NO ZINC000013808303 563008752 /nfs/dbraw/zinc/00/87/52/563008752.db2.gz DMOIDCGAIGWXGJ-UHFFFAOYSA-N 0 2 426.382 1.344 1 30 IDEFLN Cc1ccc(S(=O)(=O)N=C(O)N(Cc2ccccc2[N+](=O)[O-])[C@@H](C)C(=O)NO)cc1 ZINC000013863196 563013280 /nfs/dbraw/zinc/01/32/80/563013280.db2.gz VAUNMPCWUSQTEF-ZDUSSCGKSA-N 0 2 436.446 1.902 1 30 IDEFLN Cc1ccc(S(=O)(=O)N=C(O)N(Cc2ccccc2[N+](=O)[O-])[C@H](C)C(=O)NO)cc1 ZINC000026377795 563031244 /nfs/dbraw/zinc/03/12/44/563031244.db2.gz VAUNMPCWUSQTEF-CYBMUJFWSA-N 0 2 436.446 1.902 1 30 IDEFLN Cc1ccc(S(=O)(=O)N=C(O)N(Cc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NO)cc1 ZINC000027557798 563043912 /nfs/dbraw/zinc/04/39/12/563043912.db2.gz NWTQEUSZMZMUOO-ZDUSSCGKSA-N 0 2 436.446 1.902 1 30 IDEFLN Nc1nc(N)c(C(=O)NC(=[NH2+])NCCCCc2ccc(OCCC(=O)[O-])cc2)nc1Cl ZINC000035821571 563089999 /nfs/dbraw/zinc/08/99/99/563089999.db2.gz OBEIEHDVAGSDIV-UHFFFAOYSA-N 0 2 449.899 1.215 1 30 IDEFLN CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1C(N)=[NH+]OC ZINC000064560405 563156334 /nfs/dbraw/zinc/15/63/34/563156334.db2.gz NZVLVUCLGTVYAN-IEDVUJKDSA-N 0 2 446.439 1.316 1 30 IDEFLN COC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H]5OC[C@@H]2N53)[N@@H+]4C)C1=O ZINC000043226460 563119757 /nfs/dbraw/zinc/11/97/57/563119757.db2.gz YWYOQERWRVGVIR-ZIBADVQWSA-N 0 2 434.514 1.021 1 30 IDEFLN COC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H]5OC[C@@H]2N53)[N@H+]4C)C1=O ZINC000043226460 563119759 /nfs/dbraw/zinc/11/97/59/563119759.db2.gz YWYOQERWRVGVIR-ZIBADVQWSA-N 0 2 434.514 1.021 1 30 IDEFLN CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@@H]1C(N)=[NH+]OC ZINC000064549966 563155764 /nfs/dbraw/zinc/15/57/64/563155764.db2.gz IVWMACTZOSIMLN-AEZWNHCKSA-N 0 2 449.414 1.670 1 30 IDEFLN CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@@H]4C)C[C@H]1C(N)=[NH+]OC ZINC000064559189 563155938 /nfs/dbraw/zinc/15/59/38/563155938.db2.gz JUTPTWAWPLUZOD-OZWCUFPLSA-N 0 2 447.423 1.149 1 30 IDEFLN C[C@@H](O)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1 ZINC000095594870 563191230 /nfs/dbraw/zinc/19/12/30/563191230.db2.gz MSFGWBJSNPMREF-PSLIRLAXSA-N 0 2 435.893 1.886 1 30 in-vitro IDEFLN C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(O)=NS(=O)(=O)c1ccc(F)cc1 ZINC000026295570 563030937 /nfs/dbraw/zinc/03/09/37/563030937.db2.gz NUTJQKBHBFIEQH-LLVKDONJSA-N 0 2 440.409 1.733 1 30 IDEFLN O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(O)=NS(=O)(=O)c1ccc(Cl)cc1)NO ZINC000013808305 563008703 /nfs/dbraw/zinc/00/87/03/563008703.db2.gz YRUNEWMUGNJMAR-UHFFFAOYSA-N 0 2 442.837 1.859 1 30 IDEFLN Cc1ccccc1S(=O)(=O)N=C(O)N(Cc1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)NO ZINC000027557069 563043855 /nfs/dbraw/zinc/04/38/55/563043855.db2.gz DFFQNYHGFUEGBO-ZDUSSCGKSA-N 0 2 436.446 1.902 1 30 IDEFLN C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)C=C(O)c2ccc(N(C)C)cc2)[C@H](O)[C@@H]1O ZINC000029486151 563081431 /nfs/dbraw/zinc/08/14/31/563081431.db2.gz PZNYLSNDBVUFMK-YOEWJJJQSA-N 0 2 449.544 1.196 1 30 IDEFLN C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(O)=NS(=O)(=O)c1ccc(F)cc1 ZINC000027558452 563044013 /nfs/dbraw/zinc/04/40/13/563044013.db2.gz MHFVXUULOUVJMG-NSHDSACASA-N 0 2 440.409 1.733 1 30 IDEFLN C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)C=C(O)c2ccc(C#N)cc2)[C@H](O)[C@@H]1O ZINC000029544597 563081685 /nfs/dbraw/zinc/08/16/85/563081685.db2.gz HLZZOGIMYOXIRK-ZYMKUVSPSA-N 0 2 431.485 1.001 1 30 IDEFLN COC1=C(SC(C)C)C(=O)C2=C(C1=O)[C@@H]1CO[C@@H]3[C@@H]4C[C@@H](C(=O)[O-])[C@H]([C@H](C2)N13)[N@@H+]4C ZINC000043683120 563121171 /nfs/dbraw/zinc/12/11/71/563121171.db2.gz VMFMBWWAKUTZKR-ZIBADVQWSA-N 0 2 434.514 1.021 1 30 IDEFLN COC1=C(SC(C)C)C(=O)C2=C(C1=O)[C@@H]1CO[C@@H]3[C@@H]4C[C@@H](C(=O)[O-])[C@H]([C@H](C2)N13)[N@H+]4C ZINC000043683120 563121172 /nfs/dbraw/zinc/12/11/72/563121172.db2.gz VMFMBWWAKUTZKR-ZIBADVQWSA-N 0 2 434.514 1.021 1 30 IDEFLN COC1=C(SC(C)C)C(=O)C2=C(C1=O)[C@@H]1CO[C@H]3[C@@H]4C[C@@H](C(=O)[O-])[C@H]([C@H](C2)N13)[N@@H+]4C ZINC000043683122 563121186 /nfs/dbraw/zinc/12/11/86/563121186.db2.gz VMFMBWWAKUTZKR-HSORIQKNSA-N 0 2 434.514 1.021 1 30 IDEFLN COC1=C(SC(C)C)C(=O)C2=C(C1=O)[C@@H]1CO[C@H]3[C@@H]4C[C@@H](C(=O)[O-])[C@H]([C@H](C2)N13)[N@H+]4C ZINC000043683122 563121187 /nfs/dbraw/zinc/12/11/87/563121187.db2.gz VMFMBWWAKUTZKR-HSORIQKNSA-N 0 2 434.514 1.021 1 30 IDEFLN CCSc1c(O)c2c(c(O)c1OC)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@H+]3C ZINC000049735171 563139130 /nfs/dbraw/zinc/13/91/30/563139130.db2.gz BJZQSHSACNHPKO-TXLQLUPRSA-N 0 2 449.529 1.158 1 30 IDEFLN CCSc1c(O)c2c(c(O)c1OC)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@@H+]3C ZINC000049735171 563139131 /nfs/dbraw/zinc/13/91/31/563139131.db2.gz BJZQSHSACNHPKO-TXLQLUPRSA-N 0 2 449.529 1.158 1 30 IDEFLN Cc1cc2[nH+]cn(CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C)c2cc1C ZINC000058582568 563145132 /nfs/dbraw/zinc/14/51/32/563145132.db2.gz YSZOECXLIFTNLN-IRXDYDNUSA-N 0 2 430.505 1.590 1 30 IDEFLN Cc1[nH+]c2cc(C)c(C)cc2n1CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C ZINC000058582576 563145156 /nfs/dbraw/zinc/14/51/56/563145156.db2.gz BNIWJQPFFORGLN-ROUUACIJSA-N 0 2 444.532 1.898 1 30 IDEFLN COc1cc(O)c2c(c1O)C(=O)[C@@]13C[C@H]4[C@@H](C[C@H]1C(C)=O)OC(=O)[C@@]4(OC)C(=O)C3C2=O ZINC000073199130 563170179 /nfs/dbraw/zinc/17/01/79/563170179.db2.gz WMHYXAXGNZAMDO-AHIRLFQDSA-N 0 2 444.392 1.223 1 30 IDEFLN C=C(C)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059587616 291318605 /nfs/dbraw/zinc/31/86/05/291318605.db2.gz CAJCEJBCFVESEX-LHGONGGSSA-N 0 2 442.420 1.634 1 30 biogenic,in-vitro IDEFLN Cc1ccc(S(=O)(=O)N=C(O)N(Cc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NO)cc1 ZINC000027557796 563043906 /nfs/dbraw/zinc/04/39/06/563043906.db2.gz NWTQEUSZMZMUOO-CYBMUJFWSA-N 0 2 436.446 1.902 1 30 IDEFLN Cc1ccccc1S(=O)(=O)N=C(O)N(Cc1ccccc1[N+](=O)[O-])[C@@H](C)C(=O)NO ZINC000013863197 563013315 /nfs/dbraw/zinc/01/33/15/563013315.db2.gz RRBIAAODSGBKRW-ZDUSSCGKSA-N 0 2 436.446 1.902 1 30 IDEFLN CCSc1c(O)c2c(c(O)c1OC)[C@H](CO)N1[C@@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@H+]3C ZINC000049735170 563139158 /nfs/dbraw/zinc/13/91/58/563139158.db2.gz BJZQSHSACNHPKO-QBEQGLCCSA-N 0 2 449.529 1.158 1 30 IDEFLN CCSc1c(O)c2c(c(O)c1OC)[C@H](CO)N1[C@@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@@H+]3C ZINC000049735170 563139159 /nfs/dbraw/zinc/13/91/59/563139159.db2.gz BJZQSHSACNHPKO-QBEQGLCCSA-N 0 2 449.529 1.158 1 30 IDEFLN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C/C(=N\OC)[C@@H](C(N)=[NH+]OC)C3)c(F)c21 ZINC000064550044 563155838 /nfs/dbraw/zinc/15/58/38/563155838.db2.gz OLEAKLIUMHWASD-DPKBRMNASA-N 0 2 437.403 1.355 1 30 IDEFLN CCO[NH+]=C(N)[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C/C1=N\OC ZINC000064560406 563156280 /nfs/dbraw/zinc/15/62/80/563156280.db2.gz XTRCCPHBHJMKFE-IEDVUJKDSA-N 0 2 446.439 1.316 1 30 IDEFLN CCOC(=O)C(O)=CC(=O)c1ccc2[nH]cc(C(=O)C=C(O)C(=O)OCC)c(=O)c2c1 ZINC000013683925 563001162 /nfs/dbraw/zinc/00/11/62/563001162.db2.gz NDOMOEQBSFVZTE-PEMJCMRISA-N 0 2 429.381 1.904 1 30 IDEFLN O=C([O-])[C@H](CC#CC[NH+]1CCOCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000013862467 563013028 /nfs/dbraw/zinc/01/30/28/563013028.db2.gz ILNPRELUGQHUMU-NRFANRHFSA-N 0 2 428.510 1.811 1 30 IDEFLN CCO[NH+]=C(N)[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C/C1=N\OC ZINC000064560408 563156319 /nfs/dbraw/zinc/15/63/19/563156319.db2.gz XTRCCPHBHJMKFE-SMRYKFIKSA-N 0 2 446.439 1.316 1 30 IDEFLN CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1C(N)=[NH+]OC ZINC000064560403 563156263 /nfs/dbraw/zinc/15/62/63/563156263.db2.gz NZVLVUCLGTVYAN-SMRYKFIKSA-N 0 2 446.439 1.316 1 30 IDEFLN O=C([O-])[C@@H](CC#CC[NH+]1CCOCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000013862466 563013025 /nfs/dbraw/zinc/01/30/25/563013025.db2.gz ILNPRELUGQHUMU-OAQYLSRUSA-N 0 2 428.510 1.811 1 30 IDEFLN Cc1ccccc1S(=O)(=O)N=C(O)N(Cc1ccc([N+](=O)[O-])cc1)[C@H](C)C(=O)NO ZINC000027557067 563043803 /nfs/dbraw/zinc/04/38/03/563043803.db2.gz DFFQNYHGFUEGBO-CYBMUJFWSA-N 0 2 436.446 1.902 1 30 IDEFLN C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(O)=NS(=O)(=O)c1ccc(F)cc1 ZINC000027558450 563044020 /nfs/dbraw/zinc/04/40/20/563044020.db2.gz MHFVXUULOUVJMG-LLVKDONJSA-N 0 2 440.409 1.733 1 30 IDEFLN C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(O)=NS(=O)(=O)c1ccc(F)cc1 ZINC000013863194 563013273 /nfs/dbraw/zinc/01/32/73/563013273.db2.gz NUTJQKBHBFIEQH-NSHDSACASA-N 0 2 440.409 1.733 1 30 IDEFLN Cc1ccccc1S(=O)(=O)N=C(O)N(Cc1ccccc1[N+](=O)[O-])[C@H](C)C(=O)NO ZINC000026379503 563031376 /nfs/dbraw/zinc/03/13/76/563031376.db2.gz RRBIAAODSGBKRW-CYBMUJFWSA-N 0 2 436.446 1.902 1 30 IDEFLN CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@@H]4C)C[C@@H]1C(N)=[NH+]OC ZINC000064559188 563155952 /nfs/dbraw/zinc/15/59/52/563155952.db2.gz JUTPTWAWPLUZOD-IMYCLBOQSA-N 0 2 447.423 1.149 1 30 IDEFLN C#C[C@H](CC(=O)[O-])NC(=O)Cn1c(=O)c(NCc2ccc3c([nH+]2)NCCC3)ccc1C1CC1 ZINC000013489943 562990089 /nfs/dbraw/zinc/99/00/89/562990089.db2.gz VQYPQYYTGKTJMF-QGZVFWFLSA-N 0 2 449.511 1.684 1 30 IDEFLN COC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H]5OC[C@@H]2N53)[N@@H+]4C)C1=O ZINC000043226459 563119711 /nfs/dbraw/zinc/11/97/11/563119711.db2.gz YWYOQERWRVGVIR-HSORIQKNSA-N 0 2 434.514 1.021 1 30 IDEFLN COC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H]5OC[C@@H]2N53)[N@H+]4C)C1=O ZINC000043226459 563119712 /nfs/dbraw/zinc/11/97/12/563119712.db2.gz YWYOQERWRVGVIR-HSORIQKNSA-N 0 2 434.514 1.021 1 30 IDEFLN CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H]1C(N)=[NH+]OC ZINC000064549967 563155684 /nfs/dbraw/zinc/15/56/84/563155684.db2.gz IVWMACTZOSIMLN-MWRKQHRKSA-N 0 2 449.414 1.670 1 30 IDEFLN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C/C(=N\OC)[C@H](C(N)=[NH+]OC)C3)c(F)c21 ZINC000064550045 563155806 /nfs/dbraw/zinc/15/58/06/563155806.db2.gz OLEAKLIUMHWASD-VLICBGDRSA-N 0 2 437.403 1.355 1 30 IDEFLN