smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc(-c2[nH]c(-c3ccccc3)c(C[NH+]3CCCCC3)c2CN2CCCCC2)cc1 ZINC000004015318 557505300 /nfs/dbraw/zinc/50/53/00/557505300.db2.gz MBOPQAFMSHJHET-UHFFFAOYSA-N 1 3 413.609 6.321 50 0 HKAAHO CCCCC[NH+](C/C=C/CN(Cc1ccccc1)Cc1ccccc1)CCCCC ZINC000004773525 571045267 /nfs/dbraw/zinc/04/52/67/571045267.db2.gz ZZFWNWTUNRJUQH-FOCLMDBBSA-N 1 3 406.658 6.927 50 0 HKAAHO CC[NH+](CC)CCOC(=O)c1ccc(Nc2c3ccccc3nc3c2CCCC3)cc1 ZINC000004922383 559206978 /nfs/dbraw/zinc/20/69/78/559206978.db2.gz GBMGKDKIMYIPPS-UHFFFAOYSA-N 1 3 417.553 5.356 50 0 HKAAHO CCN(CC)CCC[NH2+]CC[C@]1(c2cccc(C(F)(F)F)c2)CCOC(C)(C)C1 ZINC000006662235 569085464 /nfs/dbraw/zinc/08/54/64/569085464.db2.gz YVHNXIFWXCEDTA-QFIPXVFZSA-N 1 3 414.556 5.244 50 0 HKAAHO CCN(CC)CCC[NH2+]CC[C@@]1(c2cccc(C(F)(F)F)c2)CCOC(C)(C)C1 ZINC000006662236 569085477 /nfs/dbraw/zinc/08/54/77/569085477.db2.gz YVHNXIFWXCEDTA-JOCHJYFZSA-N 1 3 414.556 5.244 50 0 HKAAHO CN(C)CCC[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000008373820 557784301 /nfs/dbraw/zinc/78/43/01/557784301.db2.gz YQDAQPBXIHQFBH-UHFFFAOYSA-N 1 3 417.380 5.767 50 0 HKAAHO COc1ccc(CN(Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c(C)c1C ZINC000012305931 558375028 /nfs/dbraw/zinc/37/50/28/558375028.db2.gz HPPXSKGWPPXFFH-UHFFFAOYSA-N 1 3 421.629 5.364 50 0 HKAAHO Cc1cc(CN(Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)cc(C)c1O ZINC000012317933 558381365 /nfs/dbraw/zinc/38/13/65/558381365.db2.gz AEAQQIQRABLZAX-UHFFFAOYSA-N 1 3 407.602 5.061 50 0 HKAAHO CSc1ccc(CN(Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)cc1 ZINC000012448369 558415436 /nfs/dbraw/zinc/41/54/36/558415436.db2.gz KOEUKDOFPFHJKD-UHFFFAOYSA-N 1 3 409.643 5.460 50 0 HKAAHO C[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000014997212 568723241 /nfs/dbraw/zinc/72/32/41/568723241.db2.gz RJBKQSIILZCVJN-MHZLTWQESA-N 1 3 417.572 5.176 50 0 HKAAHO C[N@@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000014997212 568723244 /nfs/dbraw/zinc/72/32/44/568723244.db2.gz RJBKQSIILZCVJN-MHZLTWQESA-N 1 3 417.572 5.176 50 0 HKAAHO C[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000014997215 568723279 /nfs/dbraw/zinc/72/32/79/568723279.db2.gz RJBKQSIILZCVJN-HHHXNRCGSA-N 1 3 417.572 5.176 50 0 HKAAHO C[N@@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000014997215 568723283 /nfs/dbraw/zinc/72/32/83/568723283.db2.gz RJBKQSIILZCVJN-HHHXNRCGSA-N 1 3 417.572 5.176 50 0 HKAAHO CCC[NH+]1CCC(N2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)CC1 ZINC000019299827 558866265 /nfs/dbraw/zinc/86/62/65/558866265.db2.gz QXXZNTUUXWGAKX-UHFFFAOYSA-N 1 3 423.576 5.018 50 0 HKAAHO Cc1cccc(-c2ccc(NC(=O)C3CCN(C4CC[NH+](C(C)C)CC4)CC3)cc2)c1 ZINC000020542081 524110194 /nfs/dbraw/zinc/11/01/94/524110194.db2.gz PIVBYAXBHSYJLL-UHFFFAOYSA-N 1 3 419.613 5.185 50 0 HKAAHO CCOc1cc(CNCc2ccccc2-c2ccc(C[NH+](C)C)cc2)ccc1OC ZINC000030669461 558735336 /nfs/dbraw/zinc/73/53/36/558735336.db2.gz LVENEMGDEHQVJR-UHFFFAOYSA-N 1 3 404.554 5.112 50 0 HKAAHO Cc1ccsc1C[N@H+]1C[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](CN2CCCCC2)C1 ZINC000034723323 557425979 /nfs/dbraw/zinc/42/59/79/557425979.db2.gz ZFZHGVWLLCDCLE-FPOVZHCZSA-N 1 3 422.560 5.777 50 0 HKAAHO Cc1ccsc1C[N@@H+]1C[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](CN2CCCCC2)C1 ZINC000034723323 557425980 /nfs/dbraw/zinc/42/59/80/557425980.db2.gz ZFZHGVWLLCDCLE-FPOVZHCZSA-N 1 3 422.560 5.777 50 0 HKAAHO Cc1ccsc1CN1C[C@H](C[NH+]2CCCCC2)[C@H](c2cccc(C(F)(F)F)c2)C1 ZINC000034723323 557425982 /nfs/dbraw/zinc/42/59/82/557425982.db2.gz ZFZHGVWLLCDCLE-FPOVZHCZSA-N 1 3 422.560 5.777 50 0 HKAAHO Cc1ccsc1C[N@@H+]1C[C@@H](CN2CCCCC2)[C@H](c2cccc(C(F)(F)F)c2)C1 ZINC000034723325 557425865 /nfs/dbraw/zinc/42/58/65/557425865.db2.gz ZFZHGVWLLCDCLE-CTNGQTDRSA-N 1 3 422.560 5.777 50 0 HKAAHO Cc1ccsc1C[N@H+]1C[C@@H](CN2CCCCC2)[C@H](c2cccc(C(F)(F)F)c2)C1 ZINC000034723325 557425867 /nfs/dbraw/zinc/42/58/67/557425867.db2.gz ZFZHGVWLLCDCLE-CTNGQTDRSA-N 1 3 422.560 5.777 50 0 HKAAHO Cc1ccsc1CN1C[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C[NH+]2CCCCC2)C1 ZINC000034723325 557425874 /nfs/dbraw/zinc/42/58/74/557425874.db2.gz ZFZHGVWLLCDCLE-CTNGQTDRSA-N 1 3 422.560 5.777 50 0 HKAAHO CN(C)CCN(Cc1ccccc1)C(=O)Nc1ccccc1C[N@H+](C)C1CCCCC1 ZINC000040103364 571163986 /nfs/dbraw/zinc/16/39/86/571163986.db2.gz IEEZRZGMDFTEKB-UHFFFAOYSA-N 1 3 422.617 5.047 50 0 HKAAHO CN(C)CCN(Cc1ccccc1)C(=O)Nc1ccccc1C[N@@H+](C)C1CCCCC1 ZINC000040103364 571163988 /nfs/dbraw/zinc/16/39/88/571163988.db2.gz IEEZRZGMDFTEKB-UHFFFAOYSA-N 1 3 422.617 5.047 50 0 HKAAHO Fc1ccc(/C=C/CN(Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)cc1 ZINC000067513951 558987124 /nfs/dbraw/zinc/98/71/24/558987124.db2.gz KMVOURLFAWILSH-GQCTYLIASA-N 1 3 407.577 5.391 50 0 HKAAHO [O-]c1ccc(C[N@@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)cc1Cl ZINC000067743438 558992274 /nfs/dbraw/zinc/99/22/74/558992274.db2.gz NSPYBCXSRYMQPP-UHFFFAOYSA-N 1 3 413.993 5.097 50 0 HKAAHO [O-]c1ccc(C[N@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)cc1Cl ZINC000067743438 558992276 /nfs/dbraw/zinc/99/22/76/558992276.db2.gz NSPYBCXSRYMQPP-UHFFFAOYSA-N 1 3 413.993 5.097 50 0 HKAAHO Cn1cc(CN(Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c2ccccc21 ZINC000067817330 558993409 /nfs/dbraw/zinc/99/34/09/558993409.db2.gz HFAYXNVTYXPRQD-UHFFFAOYSA-N 1 3 416.613 5.230 50 0 HKAAHO C[NH+](C)Cc1cccc(CCNCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1 ZINC000078823143 569420830 /nfs/dbraw/zinc/42/08/30/569420830.db2.gz HUTIFBZBXIZUFG-UHFFFAOYSA-N 1 3 419.516 5.223 50 0 HKAAHO FC(F)(F)[C@H]1CCCN(Cc2ccc(C[N@@H+]3CCC[C@H](C(F)(F)F)C3)cc2)C1 ZINC000084398264 568948722 /nfs/dbraw/zinc/94/87/22/568948722.db2.gz JFVWSYMWJMWJKR-ROUUACIJSA-N 1 3 408.430 5.235 50 0 HKAAHO FC(F)(F)[C@H]1CCCN(Cc2ccc(C[N@H+]3CCC[C@H](C(F)(F)F)C3)cc2)C1 ZINC000084398264 568948723 /nfs/dbraw/zinc/94/87/23/568948723.db2.gz JFVWSYMWJMWJKR-ROUUACIJSA-N 1 3 408.430 5.235 50 0 HKAAHO FC(F)(F)[C@@H]1CCC[N@@H+](Cc2ccc(CN3CCC[C@H](C(F)(F)F)C3)cc2)C1 ZINC000084398265 568948731 /nfs/dbraw/zinc/94/87/31/568948731.db2.gz JFVWSYMWJMWJKR-HDICACEKSA-N 1 3 408.430 5.235 50 0 HKAAHO FC(F)(F)[C@@H]1CCC[N@H+](Cc2ccc(CN3CCC[C@H](C(F)(F)F)C3)cc2)C1 ZINC000084398265 568948732 /nfs/dbraw/zinc/94/87/32/568948732.db2.gz JFVWSYMWJMWJKR-HDICACEKSA-N 1 3 408.430 5.235 50 0 HKAAHO FC(F)(F)[C@@H]1CCCN(Cc2ccc(C[N@@H+]3CCC[C@H](C(F)(F)F)C3)cc2)C1 ZINC000084398265 568948733 /nfs/dbraw/zinc/94/87/33/568948733.db2.gz JFVWSYMWJMWJKR-HDICACEKSA-N 1 3 408.430 5.235 50 0 HKAAHO FC(F)(F)[C@@H]1CCCN(Cc2ccc(C[N@H+]3CCC[C@H](C(F)(F)F)C3)cc2)C1 ZINC000084398265 568948734 /nfs/dbraw/zinc/94/87/34/568948734.db2.gz JFVWSYMWJMWJKR-HDICACEKSA-N 1 3 408.430 5.235 50 0 HKAAHO Cc1ccsc1C[N@@H+]1C[C@@H](CN2CCCCC2)[C@@H](c2cccc(C(F)(F)F)c2)C1 ZINC000169678744 569126269 /nfs/dbraw/zinc/12/62/69/569126269.db2.gz ZFZHGVWLLCDCLE-TZIWHRDSSA-N 1 3 422.560 5.777 50 0 HKAAHO Cc1ccsc1C[N@H+]1C[C@@H](CN2CCCCC2)[C@@H](c2cccc(C(F)(F)F)c2)C1 ZINC000169678744 569126270 /nfs/dbraw/zinc/12/62/70/569126270.db2.gz ZFZHGVWLLCDCLE-TZIWHRDSSA-N 1 3 422.560 5.777 50 0 HKAAHO Cc1ccsc1CN1C[C@@H](C[NH+]2CCCCC2)[C@@H](c2cccc(C(F)(F)F)c2)C1 ZINC000169678744 569126271 /nfs/dbraw/zinc/12/62/71/569126271.db2.gz ZFZHGVWLLCDCLE-TZIWHRDSSA-N 1 3 422.560 5.777 50 0 HKAAHO Cc1ccsc1C[N@@H+]1C[C@H](CN2CCCCC2)[C@@H](c2cccc(C(F)(F)F)c2)C1 ZINC000169678745 569126262 /nfs/dbraw/zinc/12/62/62/569126262.db2.gz ZFZHGVWLLCDCLE-PZJWPPBQSA-N 1 3 422.560 5.777 50 0 HKAAHO Cc1ccsc1C[N@H+]1C[C@H](CN2CCCCC2)[C@@H](c2cccc(C(F)(F)F)c2)C1 ZINC000169678745 569126263 /nfs/dbraw/zinc/12/62/63/569126263.db2.gz ZFZHGVWLLCDCLE-PZJWPPBQSA-N 1 3 422.560 5.777 50 0 HKAAHO Cc1ccsc1CN1C[C@H](C[NH+]2CCCCC2)[C@@H](c2cccc(C(F)(F)F)c2)C1 ZINC000169678745 569126264 /nfs/dbraw/zinc/12/62/64/569126264.db2.gz ZFZHGVWLLCDCLE-PZJWPPBQSA-N 1 3 422.560 5.777 50 0 HKAAHO FC(F)(F)[C@@H]1CCCN(Cc2ccc(C[N@H+]3CCC[C@@H](C(F)(F)F)C3)cc2)C1 ZINC000229703424 569040611 /nfs/dbraw/zinc/04/06/11/569040611.db2.gz JFVWSYMWJMWJKR-QZTJIDSGSA-N 1 3 408.430 5.235 50 0 HKAAHO FC(F)(F)[C@@H]1CCCN(Cc2ccc(C[N@@H+]3CCC[C@@H](C(F)(F)F)C3)cc2)C1 ZINC000229703424 569040610 /nfs/dbraw/zinc/04/06/10/569040610.db2.gz JFVWSYMWJMWJKR-QZTJIDSGSA-N 1 3 408.430 5.235 50 0 HKAAHO