smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@H](NCc1ccc(N2CCN(C)CC2)c(F)c1)C(=O)Nc1cccc(N2CCCC2)c1 ZINC001321654310 1067190961 /nfs/dbraw/zinc/19/09/61/1067190961.db2.gz QYWFMOSNBSTPLI-VWLOTQADSA-N 0 3 467.633 4.075 20 10 JICDHN Fc1cc(CNCc2c[nH]nc2-c2ccc(Cl)cc2)ccc1N1CCN(c2ncccn2)CC1 ZINC001318367171 1067033014 /nfs/dbraw/zinc/03/30/14/1067033014.db2.gz JTKZCBNVRPDIES-UHFFFAOYSA-N 0 3 477.975 4.276 20 10 JICDHN CCOc1ccc(Oc2cc(CNCc3ccc(N4CCN(C)CC4)c(F)c3)ccn2)cc1 ZINC001318629519 1067057912 /nfs/dbraw/zinc/05/79/12/1067057912.db2.gz FGNNRZNHIHYYQS-UHFFFAOYSA-N 0 3 450.558 4.453 20 10 JICDHN CCOc1ccccc1Oc1ccc(CNCc2ccc(N3CCN(C)CC3)c(F)c2)cn1 ZINC001321652760 1067190052 /nfs/dbraw/zinc/19/00/52/1067190052.db2.gz DJVHXTOODFMKMX-UHFFFAOYSA-N 0 3 450.558 4.453 20 10 JICDHN CN1CCN(c2ccc(CNCc3cn(-c4ccccc4)nc3-c3ccncc3)cc2F)CC1 ZINC001338757069 1066571465 /nfs/dbraw/zinc/57/14/65/1066571465.db2.gz ZWFVKOFRVDNQOT-UHFFFAOYSA-N 0 3 456.569 4.115 20 10 JICDHN CN1CCC(N(Cc2ccco2)C(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)CC1 ZINC001337322699 1066474297 /nfs/dbraw/zinc/47/42/97/1066474297.db2.gz JQYMCVFTTWUTFN-HKWRFOASSA-N 0 3 489.688 4.446 20 10 JICDHN CN1CCN(c2ccc(CNCc3cccc(NC(=O)c4cccc(F)c4)c3)cc2F)CC1 ZINC001338750894 1066570756 /nfs/dbraw/zinc/57/07/56/1066570756.db2.gz GNKGEKRRVUHNIM-UHFFFAOYSA-N 0 3 450.533 4.259 20 10 JICDHN Cc1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c(CN(C)C)c1 ZINC001353709881 1068497439 /nfs/dbraw/zinc/49/74/39/1068497439.db2.gz MSMDOMGPXMOSDR-DEDYPNTBSA-N 0 3 457.596 4.426 20 10 JICDHN COc1cc([C@H](C)NCc2ccc(N3CCN(C)CC3)c(F)c2)ccc1OCc1ccncc1 ZINC001318346199 1067026269 /nfs/dbraw/zinc/02/62/69/1067026269.db2.gz CUCPLELXCPDLCH-FQEVSTJZSA-N 0 3 464.585 4.411 20 10 JICDHN CN1CCN(c2ccc(CN[C@@H](CN3CCCC3=O)c3cccc(C(F)(F)F)c3)cc2F)CC1 ZINC001318418784 1067040056 /nfs/dbraw/zinc/04/00/56/1067040056.db2.gz KPCSJLXONTWICH-QFIPXVFZSA-N 0 3 478.534 4.050 20 10 JICDHN CCCC[C@@H](NCc1ccc(N2CCN(C)CC2)c(F)c1)C(=O)Nc1cccc(N2CCCC2)c1 ZINC001322610870 1067305975 /nfs/dbraw/zinc/30/59/75/1067305975.db2.gz MAAJEONYPDZXLM-AREMUKBSSA-N 0 3 481.660 4.465 20 10 JICDHN COc1ccc(N2CCN(c3nnc(CC(C)C)n3C[C@H](c3cccs3)N(C)C)CC2)cc1F ZINC001315512081 1064449077 /nfs/dbraw/zinc/44/90/77/1064449077.db2.gz IJIDFYDSMOZUMG-OAQYLSRUSA-N 0 3 486.661 4.315 20 10 JICDHN CN1CCC(N(Cc2ccco2)C(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)CC1 ZINC001337322713 1066474144 /nfs/dbraw/zinc/47/41/44/1066474144.db2.gz JQYMCVFTTWUTFN-HMMYKYKNSA-N 0 3 489.688 4.446 20 10 JICDHN CC[C@H](C)[C@@H](NCc1ccc(N2CCN(C)CC2)c(F)c1)C(=O)Nc1cccc(N2CCCC2)c1 ZINC001338754970 1066570512 /nfs/dbraw/zinc/57/05/12/1066570512.db2.gz DFPBMSXBFMVPRS-KDYSTLNUSA-N 0 3 481.660 4.321 20 10 JICDHN CC(C)(C)Cc1nnc(N2CCN(CC3CCOCC3)CC2)n1CCCSc1nccs1 ZINC001359540903 1069838112 /nfs/dbraw/zinc/83/81/12/1069838112.db2.gz KDNUTSKYISDEFP-UHFFFAOYSA-N 0 3 478.732 4.054 20 10 JICDHN CC[C@@H](C)[C@@H](NCc1ccc(N2CCN(C)CC2)c(F)c1)C(=O)Nc1cccc(N2CCCC2)c1 ZINC001338754967 1066570691 /nfs/dbraw/zinc/57/06/91/1066570691.db2.gz DFPBMSXBFMVPRS-JIPXPUAJSA-N 0 3 481.660 4.321 20 10 JICDHN O=C(OCc1ccccc1)c1cc(C[NH2+][C@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)c[nH]1 ZINC001200399359 1068386419 /nfs/dbraw/zinc/38/64/19/1068386419.db2.gz AKHYAWQMNQIFKL-QFIPXVFZSA-N 0 3 453.970 4.485 20 10 JICDHN COc1cc([C@@H](C)NCc2ccc(N3CCN(C)CC3)c(F)c2)ccc1OCc1ccncc1 ZINC001318346201 1067025968 /nfs/dbraw/zinc/02/59/68/1067025968.db2.gz CUCPLELXCPDLCH-HXUWFJFHSA-N 0 3 464.585 4.411 20 10 JICDHN COc1ccc(N2CCN(c3nnc(C(C)(C)C)n3C[C@@H](c3cccs3)N(C)C)CC2)cc1F ZINC001300247245 1067979923 /nfs/dbraw/zinc/97/99/23/1067979923.db2.gz KCJXPIYNLSVYFD-FQEVSTJZSA-N 0 3 486.661 4.414 20 10 JICDHN CCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NC1CCN(Cc2ccccc2O)CC1 ZINC001200333625 1068100234 /nfs/dbraw/zinc/10/02/34/1068100234.db2.gz RSVIDGAZNQEVGY-UHFFFAOYSA-N 0 3 460.640 4.421 20 10 JICDHN O=C(OCc1ccccc1)c1cc(C[NH2+][C@@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)c[nH]1 ZINC001200399353 1068386375 /nfs/dbraw/zinc/38/63/75/1068386375.db2.gz AKHYAWQMNQIFKL-JOCHJYFZSA-N 0 3 453.970 4.485 20 10 JICDHN CN1CCN(c2ccc(CNCc3cc(Br)ccc3OC(F)F)cc2F)CC1 ZINC001338754864 1066570588 /nfs/dbraw/zinc/57/05/88/1066570588.db2.gz BVCXAGNQZXWZHO-UHFFFAOYSA-N 0 3 458.322 4.231 20 10 JICDHN CC[C@H](C)[C@H](NCc1ccc(N2CCN(C)CC2)c(F)c1)C(=O)Nc1cccc(N2CCCC2)c1 ZINC001338754960 1066570784 /nfs/dbraw/zinc/57/07/84/1066570784.db2.gz DFPBMSXBFMVPRS-IDISGSTGSA-N 0 3 481.660 4.321 20 10 JICDHN CC[C@@H](C)[C@H](NCc1ccc(N2CCN(C)CC2)c(F)c1)C(=O)Nc1cccc(N2CCCC2)c1 ZINC001338754975 1066571015 /nfs/dbraw/zinc/57/10/15/1066571015.db2.gz DFPBMSXBFMVPRS-ZBLYBZFDSA-N 0 3 481.660 4.321 20 10 JICDHN CCCC[C@H](NCc1ccc(N2CCN(C)CC2)c(F)c1)C(=O)Nc1cccc(N2CCCC2)c1 ZINC001322610871 1067305767 /nfs/dbraw/zinc/30/57/67/1067305767.db2.gz MAAJEONYPDZXLM-SANMLTNESA-N 0 3 481.660 4.465 20 10 JICDHN COc1ccc(N2CCN(c3nnc(CC(C)C)n3C[C@@H](c3cccs3)N(C)C)CC2)cc1F ZINC001315512080 1064449244 /nfs/dbraw/zinc/44/92/44/1064449244.db2.gz IJIDFYDSMOZUMG-NRFANRHFSA-N 0 3 486.661 4.315 20 10 JICDHN CCN1CCN(c2ccc(CNCc3c(C)nn(-c4ccc(F)cc4F)c3C)cc2F)CC1 ZINC001200152239 1067770724 /nfs/dbraw/zinc/77/07/24/1067770724.db2.gz RSBCDXKFPHFAJV-UHFFFAOYSA-N 0 3 457.544 4.338 20 10 JICDHN Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2ccc3oc(=O)n(CCN(C)C)c3c2)c1 ZINC001318056760 1066875593 /nfs/dbraw/zinc/87/55/93/1066875593.db2.gz XIXAPTMDAGCJME-UHFFFAOYSA-N 0 3 452.942 4.469 20 10 JICDHN O=C(NCCNCc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccccc1C(F)(F)F ZINC001318366724 1067033049 /nfs/dbraw/zinc/03/30/49/1067033049.db2.gz DTQCIDSCAZXDET-UHFFFAOYSA-N 0 3 450.461 4.124 20 10 JICDHN CCC[C@@H](NCc1ccc(N2CCN(C)CC2)c(F)c1)C(=O)Nc1cccc(N2CCCC2)c1 ZINC001321654309 1067191032 /nfs/dbraw/zinc/19/10/32/1067191032.db2.gz QYWFMOSNBSTPLI-RUZDIDTESA-N 0 3 467.633 4.075 20 10 JICDHN CCN1CCN(c2ccc(CNCc3ccc(OC(F)F)cc3OC(F)F)cc2F)CC1 ZINC001200152670 1067772064 /nfs/dbraw/zinc/77/20/64/1067772064.db2.gz ZSBHMRBPBYRJIP-UHFFFAOYSA-N 0 3 459.459 4.460 20 10 JICDHN COc1cccc(-c2nnc(N3CCN(CC(C)C)CC3)n2CCCSc2nccs2)c1 ZINC001300390666 1068506532 /nfs/dbraw/zinc/50/65/32/1068506532.db2.gz YTIJNKSCDDZVKE-UHFFFAOYSA-N 0 3 472.684 4.371 20 10 JICDHN Cc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c(CN(C)C)c1 ZINC001353709882 1068497497 /nfs/dbraw/zinc/49/74/97/1068497497.db2.gz MSMDOMGPXMOSDR-MOSHPQCFSA-N 0 3 457.596 4.426 20 10 JICDHN CN1CCN(c2ccc(CN[C@H](CN3CCCC3=O)c3cccc(C(F)(F)F)c3)cc2F)CC1 ZINC001318418782 1067040681 /nfs/dbraw/zinc/04/06/81/1067040681.db2.gz KPCSJLXONTWICH-JOCHJYFZSA-N 0 3 478.534 4.050 20 10 JICDHN COc1ccc(N2CCN(c3nnc(C(C)(C)C)n3C[C@H](c3cccs3)N(C)C)CC2)cc1F ZINC001300247248 1067979648 /nfs/dbraw/zinc/97/96/48/1067979648.db2.gz KCJXPIYNLSVYFD-HXUWFJFHSA-N 0 3 486.661 4.414 20 10 JICDHN