smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCC[N@@H+](C(C)(C)C)CC2)c[nH+]1 ZINC001314660461 1070784553 /nfs/dbraw/zinc/78/45/53/1070784553.db2.gz JMTKZTCFFTUPID-UHFFFAOYSA-N 2 2 478.601 3.673 20 5 JHBDLP CN(C)c1ccc(Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCC[N@H+](C(C)(C)C)CC2)c[nH+]1 ZINC001314660461 1070784560 /nfs/dbraw/zinc/78/45/60/1070784560.db2.gz JMTKZTCFFTUPID-UHFFFAOYSA-N 2 2 478.601 3.673 20 5 JHBDLP COc1cccc(OC)c1C[NH+]1CCC(N(C)c2cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn2)CC1 ZINC001165022769 721843544 /nfs/dbraw/zinc/84/35/44/721843544.db2.gz UHGZXHTYUCEKJB-FMIVXFBMSA-N 2 2 455.559 3.640 20 5 JHBDLP C[NH+](C)CCOc1ccccc1N1CC[NH+](Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC001308622776 1070403908 /nfs/dbraw/zinc/40/39/08/1070403908.db2.gz BHULVMRQLFIEFD-UHFFFAOYSA-N 2 2 452.477 3.876 20 5 JHBDLP Cc1ccc(Sc2ccc(C[NH2+][C@@H]3CCN(CC[NH+]4CCOCC4)C3)cc2[N+](=O)[O-])cc1 ZINC001308261936 1070347552 /nfs/dbraw/zinc/34/75/52/1070347552.db2.gz OWKHNVDVQHAGEL-OAQYLSRUSA-N 2 2 456.612 3.551 20 5 JHBDLP C[C@@H]1C[N@@H+](Cc2ccc(C[NH+](C)Cc3nnc(-c4ccccc4[N+](=O)[O-])o3)cc2)C[C@H](C)O1 ZINC001307884437 1070224212 /nfs/dbraw/zinc/22/42/12/1070224212.db2.gz GLLCVRQYYUKWHJ-HDICACEKSA-N 2 2 451.527 3.886 20 5 JHBDLP C[C@@H]1C[N@H+](Cc2ccc(C[NH+](C)Cc3nnc(-c4ccccc4[N+](=O)[O-])o3)cc2)C[C@H](C)O1 ZINC001307884437 1070224221 /nfs/dbraw/zinc/22/42/21/1070224221.db2.gz GLLCVRQYYUKWHJ-HDICACEKSA-N 2 2 451.527 3.886 20 5 JHBDLP C[C@@H]1C[NH+](Cc2ccc(C[N@H+](C)Cc3nnc(-c4ccccc4[N+](=O)[O-])o3)cc2)C[C@H](C)O1 ZINC001307884437 1070224228 /nfs/dbraw/zinc/22/42/28/1070224228.db2.gz GLLCVRQYYUKWHJ-HDICACEKSA-N 2 2 451.527 3.886 20 5 JHBDLP C[C@@H]1C[NH+](Cc2ccc(C[N@@H+](C)Cc3nnc(-c4ccccc4[N+](=O)[O-])o3)cc2)C[C@H](C)O1 ZINC001307884437 1070224240 /nfs/dbraw/zinc/22/42/40/1070224240.db2.gz GLLCVRQYYUKWHJ-HDICACEKSA-N 2 2 451.527 3.886 20 5 JHBDLP Cc1c(NC(=O)[C@H](C)[N@H+](C)Cc2ccc(C[NH+]3C[C@@H](C)O[C@@H](C)C3)cc2)cccc1[N+](=O)[O-] ZINC001307885366 1070224664 /nfs/dbraw/zinc/22/46/64/1070224664.db2.gz OGRQBLHOOYXEAP-NSHGMRRFSA-N 2 2 454.571 3.971 20 5 JHBDLP Cc1c(NC(=O)[C@H](C)[N@@H+](C)Cc2ccc(C[NH+]3C[C@@H](C)O[C@@H](C)C3)cc2)cccc1[N+](=O)[O-] ZINC001307885366 1070224679 /nfs/dbraw/zinc/22/46/79/1070224679.db2.gz OGRQBLHOOYXEAP-NSHGMRRFSA-N 2 2 454.571 3.971 20 5 JHBDLP Cc1c(NC(=O)[C@H](C)[NH+](C)Cc2ccc(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)cc2)cccc1[N+](=O)[O-] ZINC001307885366 1070224690 /nfs/dbraw/zinc/22/46/90/1070224690.db2.gz OGRQBLHOOYXEAP-NSHGMRRFSA-N 2 2 454.571 3.971 20 5 JHBDLP Cc1c(NC(=O)[C@H](C)[NH+](C)Cc2ccc(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)cc2)cccc1[N+](=O)[O-] ZINC001307885366 1070224701 /nfs/dbraw/zinc/22/47/01/1070224701.db2.gz OGRQBLHOOYXEAP-NSHGMRRFSA-N 2 2 454.571 3.971 20 5 JHBDLP CC[NH+](CC)C1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2Cc2c[nH+]ccc2OC)CC1 ZINC001313698063 1070969481 /nfs/dbraw/zinc/96/94/81/1070969481.db2.gz QBYCEEVPQXLYLF-UHFFFAOYSA-N 2 2 465.558 3.616 20 5 JHBDLP C[C@@H]1C[N@@H+](Cc2ccc(C[NH+](C)Cc3nc(-c4ccc([N+](=O)[O-])cc4)no3)cc2)C[C@H](C)O1 ZINC001307886923 1070225819 /nfs/dbraw/zinc/22/58/19/1070225819.db2.gz YIWYCOHIMWTRLA-HDICACEKSA-N 2 2 451.527 3.886 20 5 JHBDLP C[C@@H]1C[N@H+](Cc2ccc(C[NH+](C)Cc3nc(-c4ccc([N+](=O)[O-])cc4)no3)cc2)C[C@H](C)O1 ZINC001307886923 1070225843 /nfs/dbraw/zinc/22/58/43/1070225843.db2.gz YIWYCOHIMWTRLA-HDICACEKSA-N 2 2 451.527 3.886 20 5 JHBDLP C[C@@H]1C[NH+](Cc2ccc(C[N@H+](C)Cc3nc(-c4ccc([N+](=O)[O-])cc4)no3)cc2)C[C@H](C)O1 ZINC001307886923 1070225856 /nfs/dbraw/zinc/22/58/56/1070225856.db2.gz YIWYCOHIMWTRLA-HDICACEKSA-N 2 2 451.527 3.886 20 5 JHBDLP C[C@@H]1C[NH+](Cc2ccc(C[N@@H+](C)Cc3nc(-c4ccc([N+](=O)[O-])cc4)no3)cc2)C[C@H](C)O1 ZINC001307886923 1070225869 /nfs/dbraw/zinc/22/58/69/1070225869.db2.gz YIWYCOHIMWTRLA-HDICACEKSA-N 2 2 451.527 3.886 20 5 JHBDLP C[C@@]1([NH2+]C[C@@H](O)COc2ccccc2[N+](=O)[O-])C[N@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC001308120934 1070320464 /nfs/dbraw/zinc/32/04/64/1070320464.db2.gz DWFKTGMYYIBZOB-ONBPZOJHSA-N 2 2 461.562 3.982 20 5 JHBDLP C[C@@]1([NH2+]C[C@@H](O)COc2ccccc2[N+](=O)[O-])C[N@@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC001308120934 1070320484 /nfs/dbraw/zinc/32/04/84/1070320484.db2.gz DWFKTGMYYIBZOB-ONBPZOJHSA-N 2 2 461.562 3.982 20 5 JHBDLP CC[NH+](CC)[C@H](C)CNC(=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC001312634347 1070055619 /nfs/dbraw/zinc/05/56/19/1070055619.db2.gz KTBZXSRFAVNCHF-GOSISDBHSA-N 2 2 459.616 3.881 20 5 JHBDLP CC[N@H+](CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1)C(C)C ZINC001313806576 1071225192 /nfs/dbraw/zinc/22/51/92/1071225192.db2.gz VJGMALZYEBZAQE-UHFFFAOYSA-N 2 2 478.601 3.607 20 5 JHBDLP CC[N@@H+](CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1)C(C)C ZINC001313806576 1071225199 /nfs/dbraw/zinc/22/51/99/1071225199.db2.gz VJGMALZYEBZAQE-UHFFFAOYSA-N 2 2 478.601 3.607 20 5 JHBDLP C[C@@]1([NH2+]C[C@H](O)COc2ccccc2[N+](=O)[O-])C[N@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC001308120933 1070320246 /nfs/dbraw/zinc/32/02/46/1070320246.db2.gz DWFKTGMYYIBZOB-NLJOTIRTSA-N 2 2 461.562 3.982 20 5 JHBDLP C[C@@]1([NH2+]C[C@H](O)COc2ccccc2[N+](=O)[O-])C[N@@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC001308120933 1070320269 /nfs/dbraw/zinc/32/02/69/1070320269.db2.gz DWFKTGMYYIBZOB-NLJOTIRTSA-N 2 2 461.562 3.982 20 5 JHBDLP Cc1ccc(Sc2ccc(C[NH2+][C@H]3CCN(CC[NH+]4CCOCC4)C3)cc2[N+](=O)[O-])cc1 ZINC001308261935 1070347740 /nfs/dbraw/zinc/34/77/40/1070347740.db2.gz OWKHNVDVQHAGEL-NRFANRHFSA-N 2 2 456.612 3.551 20 5 JHBDLP COc1ccc(NC(=O)C[NH+]2CCC3(CC2)CC[NH+](Cc2ccccc2)CC3)c([N+](=O)[O-])c1 ZINC001307887211 1070226259 /nfs/dbraw/zinc/22/62/59/1070226259.db2.gz WIPZSNZKUCHFOF-UHFFFAOYSA-N 2 2 452.555 3.920 20 5 JHBDLP Cc1c(NC(=O)[C@@H](C)[N@H+](C)Cc2ccc(C[NH+]3C[C@@H](C)O[C@@H](C)C3)cc2)cccc1[N+](=O)[O-] ZINC001307885368 1070225334 /nfs/dbraw/zinc/22/53/34/1070225334.db2.gz OGRQBLHOOYXEAP-WSTZPKSXSA-N 2 2 454.571 3.971 20 5 JHBDLP Cc1c(NC(=O)[C@@H](C)[N@@H+](C)Cc2ccc(C[NH+]3C[C@@H](C)O[C@@H](C)C3)cc2)cccc1[N+](=O)[O-] ZINC001307885368 1070225350 /nfs/dbraw/zinc/22/53/50/1070225350.db2.gz OGRQBLHOOYXEAP-WSTZPKSXSA-N 2 2 454.571 3.971 20 5 JHBDLP Cc1c(NC(=O)[C@@H](C)[NH+](C)Cc2ccc(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)cc2)cccc1[N+](=O)[O-] ZINC001307885368 1070225365 /nfs/dbraw/zinc/22/53/65/1070225365.db2.gz OGRQBLHOOYXEAP-WSTZPKSXSA-N 2 2 454.571 3.971 20 5 JHBDLP Cc1c(NC(=O)[C@@H](C)[NH+](C)Cc2ccc(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)cc2)cccc1[N+](=O)[O-] ZINC001307885368 1070225384 /nfs/dbraw/zinc/22/53/84/1070225384.db2.gz OGRQBLHOOYXEAP-WSTZPKSXSA-N 2 2 454.571 3.971 20 5 JHBDLP COc1cccc(OC)c1C[NH+]1CCC(N(C)c2cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn2)CC1 ZINC001165022772 721843377 /nfs/dbraw/zinc/84/33/77/721843377.db2.gz UHGZXHTYUCEKJB-XFXZXTDPSA-N 2 2 455.559 3.640 20 5 JHBDLP