smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1N1CC[NH+](C)CC1 ZINC000216794265 571597743 /nfs/dbraw/zinc/59/77/43/571597743.db2.gz GWYHXIKVYQWSRC-UHFFFAOYSA-N 1 2 504.962 3.661 40 70 KHIBLO CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1N1CC[NH+](C)CC1 ZINC000216794454 571597749 /nfs/dbraw/zinc/59/77/49/571597749.db2.gz XQAZBKAQRGUSSD-UHFFFAOYSA-N 1 2 508.644 3.568 40 70 KHIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)CC1 ZINC000216801365 571598043 /nfs/dbraw/zinc/59/80/43/571598043.db2.gz HVYROJDQGCWXJQ-UHFFFAOYSA-N 1 2 611.573 3.759 40 70 KHIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccccc3Cl)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216801879 571597914 /nfs/dbraw/zinc/59/79/14/571597914.db2.gz QVZRLLLXMXPXOR-UHFFFAOYSA-N 1 2 611.573 3.759 40 70 KHIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3Cl)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000216802213 571598021 /nfs/dbraw/zinc/59/80/21/571598021.db2.gz XIGFLBXCCNDGKP-UHFFFAOYSA-N 1 2 611.573 3.759 40 70 KHIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216802872 571598239 /nfs/dbraw/zinc/59/82/39/571598239.db2.gz MXZCGSODJIMZDP-UHFFFAOYSA-N 1 2 611.573 3.759 40 70 KHIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3c(F)cccc3Cl)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216803810 571598157 /nfs/dbraw/zinc/59/81/57/571598157.db2.gz AMVKQULQUBJSPL-UHFFFAOYSA-N 1 2 629.563 3.898 40 70 KHIBLO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)Cc2c(F)cccc2Cl)cc1 ZINC000216803999 571598170 /nfs/dbraw/zinc/59/81/70/571598170.db2.gz XPQHHDXYHTUSSL-UHFFFAOYSA-N 1 2 609.145 3.553 40 70 KHIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccc(Br)cc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216804185 571598285 /nfs/dbraw/zinc/59/82/85/571598285.db2.gz GEQMLXMKDLCPEG-UHFFFAOYSA-N 1 2 656.024 3.868 40 70 KHIBLO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)Cc2ccc(Br)cc2)cc1 ZINC000216804367 571598243 /nfs/dbraw/zinc/59/82/43/571598243.db2.gz UIJRSYJLMUWLCQ-UHFFFAOYSA-N 1 2 635.606 3.523 40 70 KHIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3cccc(Cl)c3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216805468 571598251 /nfs/dbraw/zinc/59/82/51/571598251.db2.gz HZGANSJAHFHUHR-UHFFFAOYSA-N 1 2 611.573 3.759 40 70 KHIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)CC1 ZINC000216806171 571598205 /nfs/dbraw/zinc/59/82/05/571598205.db2.gz GGDVRYKGNVYJCW-UHFFFAOYSA-N 1 2 625.600 3.802 40 70 KHIBLO Cc1ccc(CN(CC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000216806469 571598229 /nfs/dbraw/zinc/59/82/29/571598229.db2.gz HZSHNFXQLYYBNL-UHFFFAOYSA-N 1 2 635.606 3.523 40 70 KHIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216806594 571598164 /nfs/dbraw/zinc/59/81/64/571598164.db2.gz JGVNIAFLCAQMBS-UHFFFAOYSA-N 1 2 656.024 3.868 40 70 KHIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccccc3Cl)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216807948 571598469 /nfs/dbraw/zinc/59/84/69/571598469.db2.gz FLCAKPOHIKOQGY-UHFFFAOYSA-N 1 2 656.024 3.868 40 70 KHIBLO Cc1ccc(CN(CC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000216808842 571598445 /nfs/dbraw/zinc/59/84/45/571598445.db2.gz MUHDFPDEQNWLQC-UHFFFAOYSA-N 1 2 598.791 3.686 40 70 KHIBLO Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)C2CCCCC2)c(C)c1 ZINC000216809027 571598506 /nfs/dbraw/zinc/59/85/06/571598506.db2.gz ZXRGDLJREQIVNB-UHFFFAOYSA-N 1 2 576.785 3.510 40 70 KHIBLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccc(C)c(Cl)c1 ZINC000216813391 571598824 /nfs/dbraw/zinc/59/88/24/571598824.db2.gz SHCOSIWZZLBWIK-UHFFFAOYSA-N 1 2 621.181 3.736 40 70 KHIBLO CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)Cc2ccccc2)cc1Cl ZINC000216815802 571598819 /nfs/dbraw/zinc/59/88/19/571598819.db2.gz LXHUEHCEEBUPLY-UHFFFAOYSA-N 1 2 621.181 3.504 40 70 KHIBLO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)cc2)cc1C ZINC000216831464 571599723 /nfs/dbraw/zinc/59/97/23/571599723.db2.gz MSQYMQYLIWTAJQ-UHFFFAOYSA-N 1 2 536.654 3.509 40 70 KHIBLO Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)cc2)c1 ZINC000216831762 571599780 /nfs/dbraw/zinc/59/97/80/571599780.db2.gz JVEIAFIASVOTMM-UHFFFAOYSA-N 1 2 536.654 3.509 40 70 KHIBLO Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)cc2)c1 ZINC000216832049 571599750 /nfs/dbraw/zinc/59/97/50/571599750.db2.gz ULEQPPLCCCKRAV-UHFFFAOYSA-N 1 2 536.654 3.509 40 70 KHIBLO C[NH+]1CCN(C(=O)c2ccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)cc2)CC1 ZINC000216832343 571599793 /nfs/dbraw/zinc/59/97/93/571599793.db2.gz NWOJZXWONZVMGM-UHFFFAOYSA-N 1 2 543.045 3.546 40 70 KHIBLO C[NH+]1CCN(C(=O)c2ccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)cc2)CC1 ZINC000216833419 571600058 /nfs/dbraw/zinc/60/00/58/571600058.db2.gz KRMMZCDJCZNULR-UHFFFAOYSA-N 1 2 587.496 3.655 40 70 KHIBLO C[NH+]1CCN(C(=O)c2ccc(NC(=O)COc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)CC1 ZINC000216833567 571600042 /nfs/dbraw/zinc/60/00/42/571600042.db2.gz RWDUHKJCAARTBZ-UHFFFAOYSA-N 1 2 576.597 3.911 40 70 KHIBLO COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)cc2)cc1Cl ZINC000216833719 571599947 /nfs/dbraw/zinc/59/99/47/571599947.db2.gz LOLQKOCUJZYTDT-UHFFFAOYSA-N 1 2 573.071 3.555 40 70 KHIBLO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)cc2)cc1Cl ZINC000216834016 571599965 /nfs/dbraw/zinc/59/99/65/571599965.db2.gz KNUYLFYXTSIOKG-UHFFFAOYSA-N 1 2 557.072 3.854 40 70 KHIBLO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)c(C)c2)cc1 ZINC000216835011 571600005 /nfs/dbraw/zinc/60/00/05/571600005.db2.gz BATRDHGLGGBIHH-UHFFFAOYSA-N 1 2 536.654 3.509 40 70 KHIBLO Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1 ZINC000216836610 571599977 /nfs/dbraw/zinc/59/99/77/571599977.db2.gz WHFWWPSXAMWZOA-UHFFFAOYSA-N 1 2 557.072 3.854 40 70 KHIBLO CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)c(C)c2)cc1 ZINC000216836897 571600280 /nfs/dbraw/zinc/60/02/80/571600280.db2.gz MECSJTRHNFMULW-UHFFFAOYSA-N 1 2 566.680 3.600 40 70 KHIBLO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)c(C)c2)cc1C ZINC000216837048 571600300 /nfs/dbraw/zinc/60/03/00/571600300.db2.gz IBGMDUOYDLYYFX-UHFFFAOYSA-N 1 2 550.681 3.818 40 70 KHIBLO C[NH+]1CCN(C(=O)c2ccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc3Cl)cc2)CC1 ZINC000216838027 571600228 /nfs/dbraw/zinc/60/02/28/571600228.db2.gz SIXGQRZRDLKQLG-UHFFFAOYSA-N 1 2 543.045 3.546 40 70 KHIBLO COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)c(Cl)c2)cc1 ZINC000216838439 571600266 /nfs/dbraw/zinc/60/02/66/571600266.db2.gz DYJMORCYNPDNNY-UHFFFAOYSA-N 1 2 573.071 3.555 40 70 KHIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3Cl)cc2)CC1 ZINC000216838638 571600397 /nfs/dbraw/zinc/60/03/97/571600397.db2.gz NLUYFKJIYHCWAQ-UHFFFAOYSA-N 1 2 613.545 3.748 40 70 KHIBLO CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)c(Cl)c2)cc1 ZINC000216838866 571600387 /nfs/dbraw/zinc/60/03/87/571600387.db2.gz DAWDZXKHGUCTKW-UHFFFAOYSA-N 1 2 587.098 3.945 40 70 KHIBLO Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)cc2)cc1 ZINC000216840179 571600341 /nfs/dbraw/zinc/60/03/41/571600341.db2.gz RKUUFWWZERKYEG-UHFFFAOYSA-N 1 2 520.655 3.755 40 70 KHIBLO COc1ccc(N2C(=O)NC(=O)[C@](Cc3cccc4ccccc43)(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C2=O)cc1 ZINC000217373677 571601244 /nfs/dbraw/zinc/60/12/44/571601244.db2.gz NHYNHBHHRRLDCE-QNSGGPJCSA-N 1 2 576.653 3.941 40 70 KHIBLO COc1ccc(N2C(=O)NC(=O)[C@](Cc3cccc4ccccc43)(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C2=O)cc1 ZINC000217373677 571601243 /nfs/dbraw/zinc/60/12/43/571601243.db2.gz NHYNHBHHRRLDCE-QNSGGPJCSA-N 1 2 576.653 3.941 40 70 KHIBLO