smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([C@@H](CC(N)=O)c2oc(C)cc(=O)c2[O-])ccc1OC(C)C ZINC000217718362 522913091 /nfs/dbraw/zinc/91/30/91/522913091.db2.gz RIFSZIHKLKLEFV-CYBMUJFWSA-N -1 3 361.394 2.457 50 70 FEIAHM COc1cccc(-c2cc(C(=O)Nc3nc(C(F)(F)F)n[n-]3)n[nH]2)c1 ZINC000160808246 206228498 /nfs/dbraw/zinc/22/84/98/206228498.db2.gz MXKNVUOWDSNYKN-UHFFFAOYSA-N -1 3 352.276 2.475 50 70 FEIAHM COc1cccc(-c2cc(C(=O)Nc3nnc(C(F)(F)F)[n-]3)n[nH]2)c1 ZINC000160808246 206228502 /nfs/dbraw/zinc/22/85/02/206228502.db2.gz MXKNVUOWDSNYKN-UHFFFAOYSA-N -1 3 352.276 2.475 50 70 FEIAHM COc1cccc(-c2cc(C(=O)Nc3n[n-]c(C(F)(F)F)n3)n[nH]2)c1 ZINC000160808246 206228504 /nfs/dbraw/zinc/22/85/04/206228504.db2.gz MXKNVUOWDSNYKN-UHFFFAOYSA-N -1 3 352.276 2.475 50 70 FEIAHM O=C(c1c[n-]c2ccccc2c1=O)N1CCN(CCc2ccncc2)CC1 ZINC000218390597 206370827 /nfs/dbraw/zinc/37/08/27/206370827.db2.gz ASHWXUWEIZDQBY-UHFFFAOYSA-N -1 3 362.433 2.336 50 70 FEIAHM Cc1ccc([O-])c(CN2CCn3nc([C@@H](O)c4ccccc4)cc3C2)n1 ZINC000217697045 525346704 /nfs/dbraw/zinc/34/67/04/525346704.db2.gz AXFKFQKIYVIVPA-FQEVSTJZSA-N -1 3 350.422 2.390 50 70 FEIAHM CCN(CC)Cc1cc(C(=O)NCc2n[nH]c(=O)[n-]2)c(-c2ccccc2)o1 ZINC000217168623 548680270 /nfs/dbraw/zinc/68/02/70/548680270.db2.gz DRNURXXZPGQCHK-UHFFFAOYSA-N -1 3 369.425 2.130 50 70 FEIAHM O=C(Nc1nc(C(F)(F)F)n[n-]1)c1cc(-c2ccc3c(c2)CCO3)[nH]n1 ZINC000218420221 206369594 /nfs/dbraw/zinc/36/95/94/206369594.db2.gz GWADXTMMHIZZND-UHFFFAOYSA-N -1 3 364.287 2.401 50 70 FEIAHM O=C(Nc1nnc(C(F)(F)F)[n-]1)c1cc(-c2ccc3c(c2)CCO3)[nH]n1 ZINC000218420221 206369599 /nfs/dbraw/zinc/36/95/99/206369599.db2.gz GWADXTMMHIZZND-UHFFFAOYSA-N -1 3 364.287 2.401 50 70 FEIAHM O=C(Nc1n[n-]c(C(F)(F)F)n1)c1cc(-c2ccc3c(c2)CCO3)[nH]n1 ZINC000218420221 206369604 /nfs/dbraw/zinc/36/96/04/206369604.db2.gz GWADXTMMHIZZND-UHFFFAOYSA-N -1 3 364.287 2.401 50 70 FEIAHM Cc1noc(C)c1S(=O)(=O)[N-]C[C@@](C)(O)c1cc2ccccc2o1 ZINC000217997366 526555359 /nfs/dbraw/zinc/55/53/59/526555359.db2.gz ZUHKEWHKWQZSCA-MRXNPFEDSA-N -1 3 350.396 2.224 50 70 FEIAHM O=C(c1c[n-]c2ccccc2c1=O)N1CCN(CCc2ccccn2)CC1 ZINC000218301062 526876099 /nfs/dbraw/zinc/87/60/99/526876099.db2.gz ANEAZJKUONXIIQ-UHFFFAOYSA-N -1 3 362.433 2.336 50 70 FEIAHM Cc1ccc([O-])c(CN2CCn3nc([C@H](O)c4ccccc4)cc3C2)n1 ZINC000217697135 525347155 /nfs/dbraw/zinc/34/71/55/525347155.db2.gz AXFKFQKIYVIVPA-HXUWFJFHSA-N -1 3 350.422 2.390 50 70 FEIAHM CC(C)Cc1cc(C(=O)NCc2ccccc2Cn2cccn2)[n-]c(=O)n1 ZINC000217041225 548679990 /nfs/dbraw/zinc/67/99/90/548679990.db2.gz ZZRWZPRTCDUCOC-UHFFFAOYSA-N -1 3 365.437 2.143 50 70 FEIAHM O=C(c1[n-]c(=O)nc2ccccc21)N1CCC(CCn2cccn2)CC1 ZINC000218371072 526915992 /nfs/dbraw/zinc/91/59/92/526915992.db2.gz XPJDNLBZERAMPQ-UHFFFAOYSA-N -1 3 351.410 2.062 50 70 FEIAHM CC(=O)c1ccc2c(c1[O-])[C@@H](c1ccc3c(c1)n(C)c(=O)n3C)CC(=O)O2 ZINC000217688966 548683868 /nfs/dbraw/zinc/68/38/68/548683868.db2.gz FKZXFSGHKCPIDO-CYBMUJFWSA-N -1 3 366.373 2.226 50 70 FEIAHM O=S(=O)([N-][C@@H]1CCOC[C@H]1Oc1ccccn1)c1ccc(Cl)s1 ZINC000218075974 548684699 /nfs/dbraw/zinc/68/46/99/548684699.db2.gz WJMYTXXUKAACHL-GHMZBOCLSA-N -1 3 374.871 2.311 50 70 FEIAHM Cc1nc(-c2ccc(CNC(=O)c3cc(CC(C)C)nc(=O)[n-]3)cc2)no1 ZINC000218638947 222685576 /nfs/dbraw/zinc/68/55/76/222685576.db2.gz MMAIMCCCWZZEOD-UHFFFAOYSA-N -1 3 367.409 2.257 50 70 FEIAHM O=C(c1c[n-]c2ccccc2c1=O)N1CCn2c(nnc2C(F)(F)F)C1 ZINC000218254225 548686140 /nfs/dbraw/zinc/68/61/40/548686140.db2.gz XGVGGEHLTGQILU-UHFFFAOYSA-N -1 3 363.299 2.207 50 70 FEIAHM COc1ccc2[n-]cc(C(=O)N[C@@H](C)c3nnc4ccccn43)c(=O)c2c1 ZINC000218250754 548686602 /nfs/dbraw/zinc/68/66/02/548686602.db2.gz OLVQVVHJPJDUON-NSHDSACASA-N -1 3 363.377 2.483 50 70 FEIAHM CC(C)(C)c1cc(C(=O)NC[C@H]2CCCN(c3ccccn3)C2)[n-]c(=O)n1 ZINC000218744441 132273258 /nfs/dbraw/zinc/27/32/58/132273258.db2.gz BODCOUPYYJXNLL-CQSZACIVSA-N -1 3 369.469 2.109 50 70 FEIAHM Cc1nccn1-c1ccc(CNC(=O)c2cc(CC(C)C)nc(=O)[n-]2)cc1 ZINC000217073092 548679758 /nfs/dbraw/zinc/67/97/58/548679758.db2.gz QAXFHOZJTWHHMI-UHFFFAOYSA-N -1 3 365.437 2.393 50 70 FEIAHM Cc1nc(CN2CCCn3nc([C@@H](O)c4ccccc4)cc3C2)cc(=O)[n-]1 ZINC000218375156 548686463 /nfs/dbraw/zinc/68/64/63/548686463.db2.gz POYBVHVWYXOXJV-FQEVSTJZSA-N -1 3 365.437 2.175 50 70 FEIAHM CC1(C)C[C@](CCNC(=O)Cc2cnc[n-]c2=O)(c2ccccc2)CCO1 ZINC000216996990 520573272 /nfs/dbraw/zinc/57/32/72/520573272.db2.gz UHLGYUUDQCZLOQ-OAQYLSRUSA-N -1 3 369.465 2.346 50 70 FEIAHM Cn1cc([C@H]([N-]S(=O)(=O)c2ccc(F)cc2Cl)C2CC(O)C2)cn1 ZINC000218372071 548686791 /nfs/dbraw/zinc/68/67/91/548686791.db2.gz NXJZOXFFTCIOOP-DKBDQHFASA-N -1 3 373.837 2.003 50 70 FEIAHM Cn1cc([C@@H]([N-]S(=O)(=O)c2ccc(F)cc2Cl)C2CC(O)C2)cn1 ZINC000218372009 548685892 /nfs/dbraw/zinc/68/58/92/548685892.db2.gz NXJZOXFFTCIOOP-CQWGXMFFSA-N -1 3 373.837 2.003 50 70 FEIAHM CC(C)n1cnc(S(=O)(=O)[N-]C[C@@](C)(O)c2cc3ccccc3o2)c1 ZINC000217999896 548684131 /nfs/dbraw/zinc/68/41/31/548684131.db2.gz SAUXLBMHTCXELW-QGZVFWFLSA-N -1 3 363.439 2.396 50 70 FEIAHM CC(C)Cc1cc(C(=O)NC2CCN(c3ccccc3)CC2)[n-]c(=O)n1 ZINC000217767969 519429479 /nfs/dbraw/zinc/42/94/79/519429479.db2.gz GCFIZNIFTHQMCB-UHFFFAOYSA-N -1 3 354.454 2.367 50 70 FEIAHM Cc1cc(=O)c([O-])c([C@H](CC(N)=O)c2cccc(Oc3ncccn3)c2)o1 ZINC000218161376 526132688 /nfs/dbraw/zinc/13/26/88/526132688.db2.gz JUAVWVLVNBFKNW-CQSZACIVSA-N -1 3 367.361 2.243 50 70 FEIAHM CC(C)(C)c1cc(C(=O)NC[C@@H]2CCCN(c3ccccn3)C2)[n-]c(=O)n1 ZINC000218744383 535104294 /nfs/dbraw/zinc/10/42/94/535104294.db2.gz BODCOUPYYJXNLL-AWEZNQCLSA-N -1 3 369.469 2.109 50 70 FEIAHM CC(C)=CCO[C@H]1CCOC[C@H]1[N-]S(=O)(=O)Cc1ccc(F)cc1 ZINC000218370981 519437988 /nfs/dbraw/zinc/43/79/88/519437988.db2.gz NVTCYFRYLVIVFN-SJORKVTESA-N -1 3 357.447 2.385 50 70 FEIAHM COc1ccc(-c2cc(C(=O)Nc3nc(C(F)(F)F)n[n-]3)n[nH]2)cc1 ZINC000160804673 546074906 /nfs/dbraw/zinc/07/49/06/546074906.db2.gz FXTGJSUQVAWMKE-UHFFFAOYSA-N -1 3 352.276 2.475 50 70 FEIAHM COc1ccc(-c2cc(C(=O)Nc3nnc(C(F)(F)F)[n-]3)n[nH]2)cc1 ZINC000160804673 546074910 /nfs/dbraw/zinc/07/49/10/546074910.db2.gz FXTGJSUQVAWMKE-UHFFFAOYSA-N -1 3 352.276 2.475 50 70 FEIAHM COc1ccc(-c2cc(C(=O)Nc3n[n-]c(C(F)(F)F)n3)n[nH]2)cc1 ZINC000160804673 546074913 /nfs/dbraw/zinc/07/49/13/546074913.db2.gz FXTGJSUQVAWMKE-UHFFFAOYSA-N -1 3 352.276 2.475 50 70 FEIAHM COc1cc([C@H](CC(N)=O)c2oc(C)cc(=O)c2[O-])ccc1OC(C)C ZINC000217718277 522952975 /nfs/dbraw/zinc/95/29/75/522952975.db2.gz RIFSZIHKLKLEFV-ZDUSSCGKSA-N -1 3 361.394 2.457 50 70 FEIAHM COC(=O)CC1CCN(C(=O)c2c[n-]c3c(OC)cccc3c2=O)CC1 ZINC000218369162 548685944 /nfs/dbraw/zinc/68/59/44/548685944.db2.gz PZWANZNKDROIQO-UHFFFAOYSA-N -1 3 358.394 2.364 50 70 FEIAHM CCc1nc(C)c(CC(=O)N(C)Cc2ccc3ncccc3c2)c(=O)[n-]1 ZINC000217515137 522203279 /nfs/dbraw/zinc/20/32/79/522203279.db2.gz WHBMFRQDJCRKJT-UHFFFAOYSA-N -1 3 350.422 2.390 50 70 FEIAHM CCc1nc(C)c(CC(=O)NCCCc2nc3ccccc3o2)c(=O)[n-]1 ZINC000218308339 522202269 /nfs/dbraw/zinc/20/22/69/522202269.db2.gz PEDIHABHVHAMBJ-UHFFFAOYSA-N -1 3 354.410 2.073 50 70 FEIAHM Cc1cc(=O)[n-]c(NCCNC(=O)C2(c3ccc(Cl)cc3)CCC2)n1 ZINC000218475284 526119257 /nfs/dbraw/zinc/11/92/57/526119257.db2.gz QSZQCKSRSPHFQF-UHFFFAOYSA-N -1 3 360.845 2.382 50 70 FEIAHM COc1ccc2cc([C@H](C)C(=O)NCCc3nc(N)cc(=O)[n-]3)ccc2c1 ZINC000218162488 525637966 /nfs/dbraw/zinc/63/79/66/525637966.db2.gz OFXHIEHILARQQT-LBPRGKRZSA-N -1 3 366.421 2.389 50 70 FEIAHM CC(=O)c1ccc2c(c1[O-])[C@H](c1ccc3c(c1)n(C)c(=O)n3C)CC(=O)O2 ZINC000217688892 548682301 /nfs/dbraw/zinc/68/23/01/548682301.db2.gz FKZXFSGHKCPIDO-ZDUSSCGKSA-N -1 3 366.373 2.226 50 70 FEIAHM Cc1nc(CN2CCCn3nc([C@H](O)c4ccccc4)cc3C2)cc(=O)[n-]1 ZINC000218375235 548686893 /nfs/dbraw/zinc/68/68/93/548686893.db2.gz POYBVHVWYXOXJV-HXUWFJFHSA-N -1 3 365.437 2.175 50 70 FEIAHM Cc1csc(S(=O)(=O)[N-][C@@H]2CCOC[C@H]2OCc2ccccn2)c1 ZINC000218313476 526396444 /nfs/dbraw/zinc/39/64/44/526396444.db2.gz WUCQRLMRLYEMLN-HUUCEWRRSA-N -1 3 368.480 2.104 50 70 FEIAHM Cc1noc(C)c1S(=O)(=O)[N-]C[C@](C)(O)c1cc2ccccc2o1 ZINC000217997274 526555319 /nfs/dbraw/zinc/55/53/19/526555319.db2.gz ZUHKEWHKWQZSCA-INIZCTEOSA-N -1 3 350.396 2.224 50 70 FEIAHM COc1cccc2c(=O)c(C(=O)N[C@@H](C)c3nnc4ccccn43)c[n-]c12 ZINC000218175595 548685317 /nfs/dbraw/zinc/68/53/17/548685317.db2.gz LKPMBAXIAWFVFB-NSHDSACASA-N -1 3 363.377 2.483 50 70 FEIAHM CCn1nc(C)c(-c2cc(C(=O)Nc3nc(C(F)(F)F)n[n-]3)n[nH]2)c1C ZINC000218520407 548687918 /nfs/dbraw/zinc/68/79/18/548687918.db2.gz QUFYCONWDPGAAU-UHFFFAOYSA-N -1 3 368.323 2.299 50 70 FEIAHM CCn1nc(C)c(-c2cc(C(=O)Nc3n[n-]c(C(F)(F)F)n3)n[nH]2)c1C ZINC000218520407 548687921 /nfs/dbraw/zinc/68/79/21/548687921.db2.gz QUFYCONWDPGAAU-UHFFFAOYSA-N -1 3 368.323 2.299 50 70 FEIAHM CC1(C)C[C@@](CCNC(=O)Cc2cnc[n-]c2=O)(c2ccccc2)CCO1 ZINC000216996979 520545524 /nfs/dbraw/zinc/54/55/24/520545524.db2.gz UHLGYUUDQCZLOQ-NRFANRHFSA-N -1 3 369.465 2.346 50 70 FEIAHM Cc1cc(=O)c([O-])c([C@@H](CC(N)=O)c2cccc(Oc3ncccn3)c2)o1 ZINC000218161438 526132611 /nfs/dbraw/zinc/13/26/11/526132611.db2.gz JUAVWVLVNBFKNW-AWEZNQCLSA-N -1 3 367.361 2.243 50 70 FEIAHM O=S(=O)(/C=C/c1ccccc1)[N-][C@@H]1COCC[C@H]1Oc1ccccn1 ZINC000218356564 527158049 /nfs/dbraw/zinc/15/80/49/527158049.db2.gz PGCSKLXYSKVXGI-WCEBEWAISA-N -1 3 360.435 2.208 50 70 FEIAHM CC(C)n1cnc(S(=O)(=O)[N-]C[C@](C)(O)c2cc3ccccc3o2)c1 ZINC000217999807 548683091 /nfs/dbraw/zinc/68/30/91/548683091.db2.gz SAUXLBMHTCXELW-KRWDZBQOSA-N -1 3 363.439 2.396 50 70 FEIAHM O=C(N[C@@H]1COCC[C@@H]1Oc1cccc(F)c1)c1ccc2n[n-]nc2c1 ZINC000218175896 548684962 /nfs/dbraw/zinc/68/49/62/548684962.db2.gz OPPJRBAJVKHSKZ-SJORKVTESA-N -1 3 356.357 2.063 50 70 FEIAHM CS(=O)(=O)[N-]c1cccc2c1ccn2CC(=O)NCCc1ccccc1 ZINC000218332817 525225854 /nfs/dbraw/zinc/22/58/54/525225854.db2.gz UAXVAEDFDYUCCX-UHFFFAOYSA-N -1 3 371.462 2.372 50 70 FEIAHM