smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CNC(=O)[C@@H]2Cc3[nH]c[nH+]c3CN2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000015676244 291208493 /nfs/dbraw/zinc/20/84/93/291208493.db2.gz FNTOZSJBFPEUIE-NRFANRHFSA-N 0 2 420.469 2.360 40 0 biogenic,in-vitro HEABLN COc1ccc(OC)c(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1 ZINC000006316600 557699162 /nfs/dbraw/zinc/69/91/62/557699162.db2.gz OQTFPRUHTTUNFS-UHFFFAOYSA-N 0 2 414.505 2.063 40 0 HEABLN CCCC(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C2CC2)CC4)C1 ZINC000100234529 559132921 /nfs/dbraw/zinc/13/29/21/559132921.db2.gz GVGRMNNNYXLDCB-OAHLLOKOSA-N 0 2 411.506 2.236 40 0 HEABLN COc1ccc(F)cc1S(=O)(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C ZINC000223024422 568534542 /nfs/dbraw/zinc/53/45/42/568534542.db2.gz PAURTGWDOZLGEZ-UHFFFAOYSA-N 0 2 402.469 2.194 40 0 HEABLN Cn1cc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)c(=O)n(C)c1=O ZINC000223312129 568544921 /nfs/dbraw/zinc/54/49/21/568544921.db2.gz BDUOHHOAZBEIQX-UHFFFAOYSA-N 0 2 403.485 2.036 40 0 HEABLN O=C([O-])CC1(CC(=O)NC[C@]2(O)CCN(c3cc[nH+]c4ccncc43)C2)CCCC1 ZINC000257332289 568813794 /nfs/dbraw/zinc/81/37/94/568813794.db2.gz XWPUDSGICLIPQK-JOCHJYFZSA-N 0 2 412.490 2.112 40 0 HEABLN O=C([O-])CNc1nc(NCc2ccccc2Br)cc(-c2cccnc2)[nH+]1 ZINC000329069719 568975636 /nfs/dbraw/zinc/97/56/36/568975636.db2.gz ZAFXWJMWMIMHDX-UHFFFAOYSA-N 0 2 414.263 2.254 40 0 HEABLN Cc1c(Cl)cccc1N1C(=O)NC(=O)C(=Cc2cccc(OCC(N)=O)c2)C1=O ZINC000008278269 569340001 /nfs/dbraw/zinc/34/00/01/569340001.db2.gz BBXFCRWFOHBZHV-ZROIWOOFSA-N 0 2 413.817 2.179 40 0 HEABLN COc1ccc2[nH]c(C[C@H]3CN(S(=O)(=O)C(C)C)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514289734 560031784 /nfs/dbraw/zinc/03/17/84/560031784.db2.gz ZTVCKMVUOGFJIX-KBPBESRZSA-N 0 2 409.508 2.265 40 0 biogenic,in-vitro HEABLN Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000019593666 560875101 /nfs/dbraw/zinc/87/51/01/560875101.db2.gz DEEHLFFKZOLDAY-UHFFFAOYSA-N 0 2 410.502 2.327 40 0 HEABLN COCCNC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409217249 568513321 /nfs/dbraw/zinc/51/33/21/568513321.db2.gz UCMQFHSVAXQDLD-WDZFZDKYSA-N 0 2 405.259 2.498 40 0 HEABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(C)c2C)s1 ZINC000223153488 568539558 /nfs/dbraw/zinc/53/95/58/568539558.db2.gz HIXDLSXMJSLTIF-UHFFFAOYSA-N 0 2 403.507 2.229 40 0 HEABLN CCCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)s1 ZINC000223583667 568552389 /nfs/dbraw/zinc/55/23/89/568552389.db2.gz CKNMDCZOBHHNEB-UHFFFAOYSA-N 0 2 402.523 2.209 40 0 HEABLN CCn1ncc(Cn2cc(NS(=O)(=O)c3c(C)nn(C(F)F)c3C)cn2)c1C ZINC000002803460 568932463 /nfs/dbraw/zinc/93/24/63/568932463.db2.gz PIBLTZPSXHPOHT-UHFFFAOYSA-N 0 2 413.454 2.465 40 0 HEABLN CC(C)NC(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(C[N@H+](C)Cc2ccccc2)nn1 ZINC000008299219 291203469 /nfs/dbraw/zinc/20/34/69/291203469.db2.gz PYPXVEFUSIRPQE-FCEUIQTBSA-N 0 2 410.566 2.145 40 0 biogenic,in-vitro HEABLN CCC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)c3cc(C4CC4)[nH]n3)[nH]c2=O)C1 ZINC000019499122 558897272 /nfs/dbraw/zinc/89/72/72/558897272.db2.gz ZWMSWLILQVGHBV-GOSISDBHSA-N 0 2 424.505 2.033 40 0 HEABLN COc1ccccc1[C@H](NC(=O)Cc1nn2c(nc(C)c(C)c2=O)[nH]1)c1ccccc1 ZINC000019576978 560874284 /nfs/dbraw/zinc/87/42/84/560874284.db2.gz SXTRNQVIRJBWHG-OAQYLSRUSA-N 0 2 417.469 2.491 40 0 HEABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3CC)nc1C ZINC000223351140 568546076 /nfs/dbraw/zinc/54/60/76/568546076.db2.gz GUOJICSIDOOGAB-UHFFFAOYSA-N 0 2 411.461 2.357 40 0 HEABLN COc1ccc(S(=O)(=O)Nc2nnc(SC)s2)cc1N1CCCC1=O ZINC000224684553 568592122 /nfs/dbraw/zinc/59/21/22/568592122.db2.gz LDYNXMFHTDTJLX-UHFFFAOYSA-N 0 2 400.507 2.196 40 0 HEABLN Cc1cc(N2CC[C@@](O)(CN(C)C(=O)CC(C)(C)CC(=O)[O-])C2)c2cnccc2[nH+]1 ZINC000257256146 568791819 /nfs/dbraw/zinc/79/18/19/568791819.db2.gz KKGMVQIJTFVPSS-JOCHJYFZSA-N 0 2 414.506 2.229 40 0 HEABLN O=C([O-])CNc1nc(NCc2cccc(Br)c2)cc(-c2ccncc2)[nH+]1 ZINC000329067583 568975557 /nfs/dbraw/zinc/97/55/57/568975557.db2.gz YIVCMKXHLVGLAM-UHFFFAOYSA-N 0 2 414.263 2.254 40 0 HEABLN CN(Cc1ccccc1)C(=O)[C@@H]1Cc2[nH]c[nH+]c2CN1C(=O)CC(C)(C)CC(=O)[O-] ZINC000015676116 291205330 /nfs/dbraw/zinc/20/53/30/291205330.db2.gz MVYQIIURZRKQIJ-SFHVURJKSA-N 0 2 412.490 2.213 40 0 biogenic,in-vitro HEABLN Cc1cc(=O)n2[nH]c([C@@H]3CCCN(C(=O)CCN4Cc5ccccc5C4=O)C3)cc2n1 ZINC000100138047 559130371 /nfs/dbraw/zinc/13/03/71/559130371.db2.gz QXRUFDNORMIXQA-QGZVFWFLSA-N 0 2 419.485 2.495 40 0 HEABLN COC(=O)CSc1nnc(NS(=O)(=O)c2c(C)cc(OC)cc2C)s1 ZINC000223087666 568537144 /nfs/dbraw/zinc/53/71/44/568537144.db2.gz UIHFJVZHCJECDL-UHFFFAOYSA-N 0 2 403.507 2.229 40 0 HEABLN CCC(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)c3cc(C4CC4)[nH]n3)[nH]c2=O)C1 ZINC000019499121 558897347 /nfs/dbraw/zinc/89/73/47/558897347.db2.gz ZWMSWLILQVGHBV-SFHVURJKSA-N 0 2 424.505 2.033 40 0 HEABLN CC1=NN(c2cccc(C(=O)NCCS(=O)(=O)N3CCCC[C@H]3C)c2)C(=O)C1C ZINC000019557352 558919507 /nfs/dbraw/zinc/91/95/07/558919507.db2.gz XTHSWFYVLGVWFM-CQSZACIVSA-N 0 2 420.535 2.129 40 0 HEABLN CCc1c(C)nc2cc([C@@H]3CCCN(C(=O)c4cnc(N(C)C)nc4)C3)[nH]n2c1=O ZINC000100138422 559130321 /nfs/dbraw/zinc/13/03/21/559130321.db2.gz GCDIBSGDSZDYQU-CQSZACIVSA-N 0 2 409.494 2.182 40 0 HEABLN O=C(C1CC1)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CCC5)C4)[nH]n3c(=O)c2C1 ZINC000100234540 559132909 /nfs/dbraw/zinc/13/29/09/559132909.db2.gz KSVOAQCKTCOKJZ-MRXNPFEDSA-N 0 2 423.517 2.236 40 0 HEABLN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000630696 560554360 /nfs/dbraw/zinc/55/43/60/560554360.db2.gz AQJLJHKSXYFZMD-HGSJOUDDSA-N 0 2 401.469 2.255 40 0 HEABLN CCC(=O)Nc1nnc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)s1 ZINC000225063984 568611975 /nfs/dbraw/zinc/61/19/75/568611975.db2.gz LZAIFZXKYSZYST-UHFFFAOYSA-N 0 2 408.556 2.287 40 0 HEABLN COc1cc2[nH]c(=S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2cc1OC ZINC000253496339 568754242 /nfs/dbraw/zinc/75/42/42/568754242.db2.gz FHZVGAJSYYKMBT-UHFFFAOYSA-N 0 2 421.500 2.379 40 0 HEABLN O=C([O-])c1cccc(O[C@@H]2C[N@@H+](CC(=O)Nc3cccc4c3CCCC4)C[C@H]2O)c1 ZINC000257229723 568784654 /nfs/dbraw/zinc/78/46/54/568784654.db2.gz FZFXCYHBWKOALG-NHCUHLMSSA-N 0 2 410.470 2.326 40 0 HEABLN O=C([O-])c1cccc(O[C@@H]2C[N@H+](CC(=O)Nc3cccc4c3CCCC4)C[C@H]2O)c1 ZINC000257229723 568784656 /nfs/dbraw/zinc/78/46/56/568784656.db2.gz FZFXCYHBWKOALG-NHCUHLMSSA-N 0 2 410.470 2.326 40 0 HEABLN CN(C[C@@]1(O)CCN(c2cccc3[nH+]ccn32)C1)C(=O)CC1(CC(=O)[O-])CCCC1 ZINC000257310245 568807242 /nfs/dbraw/zinc/80/72/42/568807242.db2.gz UEJHXFDYLWBHIF-QFIPXVFZSA-N 0 2 414.506 2.159 40 0 HEABLN CN(CC1(O)CCN(c2cc[nH+]c3ccncc32)CC1)C(=O)CC(C)(C)CC(=O)[O-] ZINC000257332688 568813975 /nfs/dbraw/zinc/81/39/75/568813975.db2.gz XYGWVYKQAAXSFG-UHFFFAOYSA-N 0 2 414.506 2.311 40 0 HEABLN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(CC(N)=O)c3ccccc23)C1=O ZINC000006351175 569331290 /nfs/dbraw/zinc/33/12/90/569331290.db2.gz NQUUZNXUFVRSFC-GZTJUZNOSA-N 0 2 416.437 2.355 40 0 HEABLN O=C(CN1C(=O)N/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccc(Cl)cc1 ZINC000015227106 569344949 /nfs/dbraw/zinc/34/49/49/569344949.db2.gz WBGNSCZASUCFGM-QPEQYQDCSA-N 0 2 416.777 2.485 40 0 HEABLN CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(OCC(=O)[O-])cc2)C3)CC1 ZINC000012184828 132356180 /nfs/dbraw/zinc/35/61/80/132356180.db2.gz RCFXZTDIZWUFGC-UHFFFAOYSA-N 0 2 412.490 2.028 40 0 HEABLN CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(OCC(=O)[O-])cc2)C3)CC1 ZINC000012184828 132356181 /nfs/dbraw/zinc/35/61/81/132356181.db2.gz RCFXZTDIZWUFGC-UHFFFAOYSA-N 0 2 412.490 2.028 40 0 HEABLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCNC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000043753758 526307843 /nfs/dbraw/zinc/30/78/43/526307843.db2.gz UFAPIPCDDMBODH-ZDUSSCGKSA-N 0 2 414.249 2.040 40 0 HEABLN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCNC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000043753758 526307848 /nfs/dbraw/zinc/30/78/48/526307848.db2.gz UFAPIPCDDMBODH-ZDUSSCGKSA-N 0 2 414.249 2.040 40 0 HEABLN COc1ccc(CNC(=O)c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)cc1 ZINC000012113107 558326847 /nfs/dbraw/zinc/32/68/47/558326847.db2.gz UXAFFHRCBKBVED-UHFFFAOYSA-N 0 2 408.393 2.053 40 0 HEABLN CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nnc(SCc3ccccc3)s2)C1 ZINC000025899037 558651757 /nfs/dbraw/zinc/65/17/57/558651757.db2.gz UMMAHRVDJCQCRB-CYBMUJFWSA-N 0 2 412.562 2.441 40 0 HEABLN CCc1c(C)nc2cc([C@H]3CCCN(C(=O)c4cnn5cccnc45)C3)[nH]n2c1=O ZINC000100138386 559130386 /nfs/dbraw/zinc/13/03/86/559130386.db2.gz WHACGNUNJKJBRP-AWEZNQCLSA-N 0 2 405.462 2.368 40 0 HEABLN O=C(CN1C(=O)S[C@@H]([C@@H]2SC(=O)NC2=O)C1=O)Nc1cccc2ccccc21 ZINC000101375898 559146675 /nfs/dbraw/zinc/14/66/75/559146675.db2.gz KKOHNCXSBSOAIY-KBPBESRZSA-N 0 2 415.452 2.194 40 0 HEABLN Cc1ccc([C@H](NC(=O)Cc2nn3c(nc(C)c(C)c3=O)[nH]2)c2ccncc2)cc1C ZINC000100772393 560726362 /nfs/dbraw/zinc/72/63/62/560726362.db2.gz MYHRBGOJDOTDEU-OAQYLSRUSA-N 0 2 416.485 2.495 40 0 HEABLN O=C([O-])c1ccc(O[C@@H]2C[N@@H+](CC(=O)Nc3ccc4c(c3)CCCC4)C[C@H]2O)cc1 ZINC000257311229 568807666 /nfs/dbraw/zinc/80/76/66/568807666.db2.gz UINBSMDRPMNLMI-NHCUHLMSSA-N 0 2 410.470 2.326 40 0 HEABLN O=C([O-])c1ccc(O[C@@H]2C[N@H+](CC(=O)Nc3ccc4c(c3)CCCC4)C[C@H]2O)cc1 ZINC000257311229 568807669 /nfs/dbraw/zinc/80/76/69/568807669.db2.gz UINBSMDRPMNLMI-NHCUHLMSSA-N 0 2 410.470 2.326 40 0 HEABLN Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2)no1 ZINC000077270915 568924167 /nfs/dbraw/zinc/92/41/67/568924167.db2.gz ULRBBWWPWOJYFE-UHFFFAOYSA-N 0 2 408.461 2.167 40 0 in-vitro HEABLN Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)nc(C)n1 ZINC000008690044 569390004 /nfs/dbraw/zinc/39/00/04/569390004.db2.gz IPRZXPRUTJAQOJ-SLDRDFCHSA-N 0 2 424.482 2.206 40 0 HEABLN CCNC(=O)[C@@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)COC)CCO1 ZINC000019529252 558911135 /nfs/dbraw/zinc/91/11/35/558911135.db2.gz ZNBKQSXCFQFLCS-HSZRJFAPSA-N 0 2 414.477 2.415 40 0 HEABLN CCc1c(C)nc2cc([C@H]3CCCN(C(=O)c4cnc(N(C)C)nc4)C3)[nH]n2c1=O ZINC000100138427 559130329 /nfs/dbraw/zinc/13/03/29/559130329.db2.gz GCDIBSGDSZDYQU-AWEZNQCLSA-N 0 2 409.494 2.182 40 0 HEABLN O=C(O[C@H]1C(=O)N(c2cccnc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409301959 560708053 /nfs/dbraw/zinc/70/80/53/560708053.db2.gz DQFDPWDUQLLEBU-KDURUIRLSA-N 0 2 416.389 2.406 40 0 HEABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(CCNC(C)=O)cc2)nc1C ZINC000223311370 568544835 /nfs/dbraw/zinc/54/48/35/568544835.db2.gz LHUPVCXAUDJHOM-UHFFFAOYSA-N 0 2 411.505 2.108 40 0 HEABLN COC(=O)CSc1nnc(NS(=O)(=O)c2cc(Cl)ccc2OC)s1 ZINC000223997206 568565807 /nfs/dbraw/zinc/56/58/07/568565807.db2.gz WSLGHJXRNCVABQ-UHFFFAOYSA-N 0 2 409.898 2.266 40 0 HEABLN O=C([O-])c1cccc(O[C@@H]2C[N@@H+](CC(=O)Nc3ccccc3C(F)(F)F)C[C@H]2O)c1 ZINC000257211707 568779629 /nfs/dbraw/zinc/77/96/29/568779629.db2.gz BZZXISNNBGSONL-IAGOWNOFSA-N 0 2 424.375 2.466 40 0 HEABLN O=C([O-])c1cccc(O[C@@H]2C[N@H+](CC(=O)Nc3ccccc3C(F)(F)F)C[C@H]2O)c1 ZINC000257211707 568779630 /nfs/dbraw/zinc/77/96/30/568779630.db2.gz BZZXISNNBGSONL-IAGOWNOFSA-N 0 2 424.375 2.466 40 0 HEABLN Cc1cc(N2CC[C@](O)(CN(C)C(=O)CC(C)(C)CC(=O)[O-])C2)c2cnccc2[nH+]1 ZINC000257256147 568791885 /nfs/dbraw/zinc/79/18/85/568791885.db2.gz KKGMVQIJTFVPSS-QFIPXVFZSA-N 0 2 414.506 2.229 40 0 HEABLN O=S(=O)(c1ccc(F)cc1)N1CC[C@@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000257259672 568792659 /nfs/dbraw/zinc/79/26/59/568792659.db2.gz KZLSYELWMUKKJN-CYBMUJFWSA-N 0 2 400.439 2.328 40 0 HEABLN O=C([O-])CNc1nc(NCc2cccc(Br)c2)cc(-c2cccnc2)[nH+]1 ZINC000328958535 568969757 /nfs/dbraw/zinc/96/97/57/568969757.db2.gz APVDGTWLMLRMHY-UHFFFAOYSA-N 0 2 414.263 2.254 40 0 HEABLN O=C([O-])CNc1nc(NCc2ccc(Br)cc2)cc(-c2cccnc2)[nH+]1 ZINC000329070513 568975805 /nfs/dbraw/zinc/97/58/05/568975805.db2.gz ZHAKUDSENFDROX-UHFFFAOYSA-N 0 2 414.263 2.254 40 0 HEABLN CCOC(=O)c1c(N)nn(C(=O)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000006269689 557697241 /nfs/dbraw/zinc/69/72/41/557697241.db2.gz ACQZPCTUPMKJEG-UHFFFAOYSA-N 0 2 408.480 2.438 40 0 HEABLN Cc1nn2c(nc(C)c(CCC(=O)N[C@@H](c3cccs3)c3ccncc3)c2=O)[nH]1 ZINC000019577117 560874325 /nfs/dbraw/zinc/87/43/25/560874325.db2.gz YXLRSXHFLJYICR-GOSISDBHSA-N 0 2 408.487 2.329 40 0 HEABLN CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)s1 ZINC000224730304 568593925 /nfs/dbraw/zinc/59/39/25/568593925.db2.gz SKUGFLFOVCLZQP-UHFFFAOYSA-N 0 2 408.556 2.287 40 0 HEABLN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)CCNC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000043753759 527649581 /nfs/dbraw/zinc/64/95/81/527649581.db2.gz UFAPIPCDDMBODH-CYBMUJFWSA-N 0 2 414.249 2.040 40 0 HEABLN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)CCNC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000043753759 527649587 /nfs/dbraw/zinc/64/95/87/527649587.db2.gz UFAPIPCDDMBODH-CYBMUJFWSA-N 0 2 414.249 2.040 40 0 HEABLN CC(C)C(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CC5)C4)[nH]n3c(=O)c2C1 ZINC000019085973 558841548 /nfs/dbraw/zinc/84/15/48/558841548.db2.gz OQECZMAHMNJJDJ-HNNXBMFYSA-N 0 2 411.506 2.092 40 0 HEABLN O=C([O-])CNc1nc(NCc2ccccc2Br)cc(-c2ccncc2)[nH+]1 ZINC000329025648 568973546 /nfs/dbraw/zinc/97/35/46/568973546.db2.gz 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