smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])C1[C@@H](c2ccc(O)c(O)c2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br ZINC000013521619 562971030 /nfs/dbraw/zinc/97/10/30/562971030.db2.gz NMYPTUIZBNECAG-NMNUPHIUSA-N 0 3 484.350 4.631 1 10 JJCFHN O=[N+]([O-])C1[C@@H](c2ccccc2Br)CCN(Cc2cccnc2)[C@@H]1c1ccc(O)c(O)c1 ZINC000013521608 562971072 /nfs/dbraw/zinc/97/10/72/562971072.db2.gz NMYPTUIZBNECAG-YSZBQJHXSA-N 0 3 484.350 4.631 1 10 JJCFHN COc1cccc2c1ccc1nc3cccc(C(=O)N[C@H](Cc4ccccc4)CN(C)C)c3nc12 ZINC000027848872 563051903 /nfs/dbraw/zinc/05/19/03/563051903.db2.gz XWLCBKRGWKZJHT-HXUWFJFHSA-N 0 3 464.569 4.848 1 10 JJCFHN CN(C)CCNC(=O)c1cc2cc(OCc3ccccc3)ccc2c2nc3ccccc3nc12 ZINC000013586918 562976828 /nfs/dbraw/zinc/97/68/28/562976828.db2.gz CBWDCESFDRAPDX-UHFFFAOYSA-N 0 3 450.542 4.807 1 10 JJCFHN O=C(c1cccc2c1nc1ccccc1c2NCCc1c[nH]c2ccccc12)N1CCOCC1 ZINC000028570083 563070563 /nfs/dbraw/zinc/07/05/63/563070563.db2.gz BHXGDHJACHVGRB-UHFFFAOYSA-N 0 3 450.542 4.996 1 10 JJCFHN CCOC(=O)N1CCN(CCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc32)CC1 ZINC000045338125 563190744 /nfs/dbraw/zinc/19/07/44/563190744.db2.gz LPAWGTHBIATNSJ-UHFFFAOYSA-N 0 3 456.974 4.626 1 10 JJCFHN CN(C)CCN(C)c1ccc2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2n1 ZINC000013671941 562982595 /nfs/dbraw/zinc/98/25/95/562982595.db2.gz ZEWDAMHLQDFCAZ-AWNIVKPZSA-N 0 3 458.484 4.783 1 10 JJCFHN COc1ccc(N2CCN(CCCC(=O)NC3c4ccccc4C=Cc4ccccc43)CC2)cc1OC ZINC000013820582 562997475 /nfs/dbraw/zinc/99/74/75/562997475.db2.gz PTPNGCDPSAZSBS-UHFFFAOYSA-N 0 3 497.639 4.996 1 10 JJCFHN Cc1cc(OCCc2ccc(C[NH3+])c([O-])c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000013864356 563003909 /nfs/dbraw/zinc/00/39/09/563003909.db2.gz FBLLAAXXQPYNPP-UHFFFAOYSA-N 0 3 482.385 4.855 1 10 JJCFHN Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000040504822 563144808 /nfs/dbraw/zinc/14/48/08/563144808.db2.gz JCIHUQIOLXUXJC-UHFFFAOYSA-N 0 3 452.545 4.964 1 10 JJCFHN COc1ccc(CN2CCC[C@@H](N3CC4(OC3=O)c3ccccc3-c3ccccc34)C2)c(O)c1 ZINC000045335359 563190032 /nfs/dbraw/zinc/19/00/32/563190032.db2.gz BSCQMZBETWLNRD-HXUWFJFHSA-N 0 3 456.542 4.742 1 10 JJCFHN COc1ccc([O-])c(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2cccc(F)c2)[C@@H]3OC)c1 ZINC000011872815 562957869 /nfs/dbraw/zinc/95/78/69/562957869.db2.gz LLNYGEOPRZMDPU-SXOMAYOGSA-N 0 3 490.575 4.573 1 10 JJCFHN COc1ccc(C[N@@H+]2CC[C@@H](CN3CC4(OC3=O)c3ccccc3-c3ccccc34)C2)c([O-])c1 ZINC000045189403 563175206 /nfs/dbraw/zinc/17/52/06/563175206.db2.gz GOORTEMYJHGXHT-LJQANCHMSA-N 0 3 456.542 4.599 1 10 JJCFHN COc1ccc(C[N@H+]2CC[C@@H](CN3CC4(OC3=O)c3ccccc3-c3ccccc34)C2)c([O-])c1 ZINC000045189403 563175207 /nfs/dbraw/zinc/17/52/07/563175207.db2.gz GOORTEMYJHGXHT-LJQANCHMSA-N 0 3 456.542 4.599 1 10 JJCFHN COc1c(Cl)cc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1Cl ZINC000013582432 562975920 /nfs/dbraw/zinc/97/59/20/562975920.db2.gz LIIZQDKCZCZHLB-UHFFFAOYSA-N 0 3 475.420 4.727 1 10 JJCFHN Nc1ccc(NC[C@@H](O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022941103 563019803 /nfs/dbraw/zinc/01/98/03/563019803.db2.gz INUOCFOJUUCTSN-MUUNZHRXSA-N 0 3 494.630 4.550 1 10 JJCFHN CN1CCN(C(=O)c2ccc3c(c2)nc2ccccc2c3NCCc2c[nH]c3ccccc23)CC1 ZINC000028571320 563071030 /nfs/dbraw/zinc/07/10/30/563071030.db2.gz HQNJABMDZQFZJM-UHFFFAOYSA-N 0 3 463.585 4.912 1 10 JJCFHN Cc1cc(N2CCNCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671959 562982598 /nfs/dbraw/zinc/98/25/98/562982598.db2.gz FXDDFPUEYPXKQX-RUDMXATFSA-N 0 3 456.468 4.503 1 10 JJCFHN COc1ccc(C[N@@H+]2CC[C@H](CN3CC4(OC3=O)c3ccccc3-c3ccccc34)C2)c([O-])c1 ZINC000045189400 563175215 /nfs/dbraw/zinc/17/52/15/563175215.db2.gz GOORTEMYJHGXHT-IBGZPJMESA-N 0 3 456.542 4.599 1 10 JJCFHN COc1ccc(C[N@H+]2CC[C@H](CN3CC4(OC3=O)c3ccccc3-c3ccccc34)C2)c([O-])c1 ZINC000045189400 563175216 /nfs/dbraw/zinc/17/52/16/563175216.db2.gz GOORTEMYJHGXHT-IBGZPJMESA-N 0 3 456.542 4.599 1 10 JJCFHN O=[N+]([O-])C1[C@@H](c2ccccc2Br)C=CN(Cc2cccnc2)[C@@H]1c1ccc(O)c(O)c1 ZINC000100029540 581102303 /nfs/dbraw/zinc/10/23/03/581102303.db2.gz YSZZUTNFHHXGEX-YSZBQJHXSA-N 0 3 482.334 4.755 1 10 JJCFHN CCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000026840265 563036862 /nfs/dbraw/zinc/03/68/62/563036862.db2.gz MSYVSUCIMCVTDA-UHFFFAOYSA-N 0 3 476.558 4.793 1 10 JJCFHN O=[N+]([O-])C1[C@@H](c2ccc(O)c(O)c2)N(Cc2cccnc2)C=C[C@H]1c1ccccc1Br ZINC000100029536 581102250 /nfs/dbraw/zinc/10/22/50/581102250.db2.gz YSZZUTNFHHXGEX-NMNUPHIUSA-N 0 3 482.334 4.755 1 10 JJCFHN CN(C)CCNC(=O)c1cc2cc(OC(=O)Nc3ccccc3)ccc2c2nc3ccccc3nc12 ZINC000013586920 562976773 /nfs/dbraw/zinc/97/67/73/562976773.db2.gz BIPDYGUANBSSGX-UHFFFAOYSA-N 0 3 479.540 4.839 1 10 JJCFHN Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CCN(CC4CC4)CC3)cc2)c1 ZINC000013607750 562979010 /nfs/dbraw/zinc/97/90/10/562979010.db2.gz RKEFNNDFHCTSIV-LJAQVGFWSA-N 0 3 455.602 4.782 1 10 JJCFHN Oc1cccc(N2CCc3cc(O)ccc3[C@H]2c2ccc(N3CCN(CC4CC4)CC3)cc2)c1 ZINC000013607752 562979054 /nfs/dbraw/zinc/97/90/54/562979054.db2.gz RKEFNNDFHCTSIV-GDLZYMKVSA-N 0 3 455.602 4.782 1 10 JJCFHN COc1ccc2c(c1)nc1c(C)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027726498 563050470 /nfs/dbraw/zinc/05/04/70/563050470.db2.gz QEOXLGYHUKMIHK-UHFFFAOYSA-N 0 3 450.564 4.886 1 10 JJCFHN COC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000026939222 563037667 /nfs/dbraw/zinc/03/76/67/563037667.db2.gz KFQCOUJHVVYOEE-UHFFFAOYSA-N 0 3 478.530 4.622 1 10 JJCFHN COc1cccc2c1ccc1nc3cccc(C(=O)N[C@@H](Cc4ccccc4)CN(C)C)c3nc12 ZINC000027848878 563051873 /nfs/dbraw/zinc/05/18/73/563051873.db2.gz XWLCBKRGWKZJHT-FQEVSTJZSA-N 0 3 464.569 4.848 1 10 JJCFHN Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1 ZINC000013643355 562980526 /nfs/dbraw/zinc/98/05/26/562980526.db2.gz CVUVHSMJDWAULJ-UHFFFAOYSA-N 0 3 464.997 4.585 1 10 JJCFHN O=S(=O)(Nc1cccc(Oc2ccccc2Cl)c1)N1CCC([NH2+]Cc2ccccc2[O-])CC1 ZINC000028529787 563068536 /nfs/dbraw/zinc/06/85/36/563068536.db2.gz BROPCELRIQFXIM-UHFFFAOYSA-N 0 3 488.009 4.749 1 10 JJCFHN CN1CCN(C(=O)c2cccc3c2nc2ccccc2c3NCCc2c[nH]c3ccccc23)CC1 ZINC000028570992 563070899 /nfs/dbraw/zinc/07/08/99/563070899.db2.gz ACEVHWPJPKVUTO-UHFFFAOYSA-N 0 3 463.585 4.912 1 10 JJCFHN COc1ccc(CN2CCC[C@H](N3CC4(OC3=O)c3ccccc3-c3ccccc34)C2)c(O)c1 ZINC000045335356 563190008 /nfs/dbraw/zinc/19/00/08/563190008.db2.gz BSCQMZBETWLNRD-FQEVSTJZSA-N 0 3 456.542 4.742 1 10 JJCFHN Nc1ccc(NC[C@H](O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022941106 563019837 /nfs/dbraw/zinc/01/98/37/563019837.db2.gz INUOCFOJUUCTSN-NDEPHWFRSA-N 0 3 494.630 4.550 1 10 JJCFHN CN(C)CCNC(=O)c1cccc2nc3ccc4c(OCc5ccccc5)cccc4c3nc21 ZINC000027861549 563052199 /nfs/dbraw/zinc/05/21/99/563052199.db2.gz QKCJOMCOKABQIO-UHFFFAOYSA-N 0 3 450.542 4.807 1 10 JJCFHN Cc1cc(CN2CCC(NC(=O)COc3cccc(Cl)c3)CC2)c(C)n1-c1ccccc1 ZINC000040899815 563154539 /nfs/dbraw/zinc/15/45/39/563154539.db2.gz PWKUWNFLEPPUMD-UHFFFAOYSA-N 0 3 451.998 4.907 1 10 JJCFHN CN(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4ccc(N(C)C)cc4)s3)CC2)cc1 ZINC000045201829 563178432 /nfs/dbraw/zinc/17/84/32/563178432.db2.gz LJSZDABHPXVBKX-UHFFFAOYSA-N 0 3 462.663 4.942 1 10 JJCFHN