smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(CN(CC(=O)NCc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000224831274 557656394 /nfs/dbraw/zinc/65/63/94/557656394.db2.gz RPYVHBKZMORXED-UHFFFAOYSA-N 0 1 444.601 1.825 40 10 IDCBMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000408895602 556880971 /nfs/dbraw/zinc/88/09/71/556880971.db2.gz LNZLKELSIIGLRI-UHFFFAOYSA-N 0 1 447.381 1.121 40 10 IDCBMN CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)NC2=S)cc1 ZINC000408962669 556901542 /nfs/dbraw/zinc/90/15/42/556901542.db2.gz JCUAHKHIFQLTMD-GZTJUZNOSA-N 0 1 425.466 1.781 40 10 IDCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409066515 556941925 /nfs/dbraw/zinc/94/19/25/556941925.db2.gz OXGOZUGMCOHWAP-UHFFFAOYSA-N 0 1 436.829 1.866 40 10 IDCBMN Cc1ccc(N(CC(=O)NCc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000216934337 557163127 /nfs/dbraw/zinc/16/31/27/557163127.db2.gz NJVOHVDUJVOAAP-UHFFFAOYSA-N 0 1 430.574 1.829 40 10 IDCBMN COc1ccccc1N(CC(=O)NCc1ccc(N2CCN(C)CC2)cc1)S(C)(=O)=O ZINC000216937843 557163925 /nfs/dbraw/zinc/16/39/25/557163925.db2.gz VOVCQNPYEHUQIX-UHFFFAOYSA-N 0 1 446.573 1.529 40 10 IDCBMN CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(N2CCN(C)CC2)cc1)c1ccccc1 ZINC000216940339 557164313 /nfs/dbraw/zinc/16/43/13/557164313.db2.gz UAZWPKFPUPWKBL-UHFFFAOYSA-N 0 1 445.589 1.368 40 10 IDCBMN CN([C@@H](C(=O)NCc1ccc(N2CCN(C)CC2)cc1)c1ccccc1)S(C)(=O)=O ZINC000223695666 557503341 /nfs/dbraw/zinc/50/33/41/557503341.db2.gz YIKHKTQZFXOPJL-OAQYLSRUSA-N 0 1 430.574 1.687 40 10 IDCBMN CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCC(=O)OC ZINC000107831512 569251358 /nfs/dbraw/zinc/25/13/58/569251358.db2.gz ILCTVCAOONBHOQ-OQLLNIDSSA-N 0 1 428.397 1.892 40 10 IDCBMN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000108974385 569253276 /nfs/dbraw/zinc/25/32/76/569253276.db2.gz BKLUBXSSFBRKFT-OQLLNIDSSA-N 0 1 428.397 1.892 40 10 IDCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(N)=O ZINC000033586443 569259408 /nfs/dbraw/zinc/25/94/08/569259408.db2.gz VJGMHMPJLZKNMW-ZSOIEALJSA-N 0 1 426.385 1.319 40 10 IDCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OC(C)C ZINC000408816343 556863529 /nfs/dbraw/zinc/86/35/29/556863529.db2.gz YIQUYPMXBYDKIB-UHFFFAOYSA-N 0 1 430.198 1.836 40 10 IDCBMN CN1CCN(c2ccc(CNC(=O)[C@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)CC1 ZINC000219272008 557235087 /nfs/dbraw/zinc/23/50/87/557235087.db2.gz YNCABLKCJGVSEH-OAQYLSRUSA-N 0 1 444.557 1.282 40 10 IDCBMN Cn1c2ccc(S(=O)(=O)NCc3ccc(N4CCN(C)CC4)cc3)cc2sc1=O ZINC000225683457 557762734 /nfs/dbraw/zinc/76/27/34/557762734.db2.gz KESOGGZXHNRNPX-UHFFFAOYSA-N 0 1 432.571 1.830 40 10 IDCBMN CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@]21C(=O)Nc2ccccc21 ZINC000016022250 568863702 /nfs/dbraw/zinc/86/37/02/568863702.db2.gz IIPOPJAOWOLIQU-IXUBGXRBSA-N 0 1 435.480 1.859 40 10 IDCBMN COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)N1CCOCC1 ZINC000108101589 569260833 /nfs/dbraw/zinc/26/08/33/569260833.db2.gz FVELBIAHCUGMEJ-JXAWBTAJSA-N 0 1 437.452 1.394 40 10 IDCBMN CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@@]21C(=O)Nc2ccccc21 ZINC000035375232 522107961 /nfs/dbraw/zinc/10/79/61/522107961.db2.gz IIPOPJAOWOLIQU-KVRAMYNASA-N 0 1 435.480 1.859 40 10 IDCBMN CC(=O)Oc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br ZINC000408757791 556587288 /nfs/dbraw/zinc/58/72/88/556587288.db2.gz CCGXEUJHMUPOKX-UHFFFAOYSA-N 0 1 432.024 1.886 40 10 IDCBMN Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1/N=N/c1ccc(S(N)(=O)=O)cc1 ZINC000017312740 556675419 /nfs/dbraw/zinc/67/54/19/556675419.db2.gz AQEKZNZVRDAJTC-QURGRASLSA-N 0 1 433.475 1.922 40 10 IDCBMN CNC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)ccc1OC ZINC000216949752 557165421 /nfs/dbraw/zinc/16/54/21/557165421.db2.gz LRHOUOOGEXKSAL-UHFFFAOYSA-N 0 1 432.546 1.285 40 10 IDCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000108051520 569252183 /nfs/dbraw/zinc/25/21/83/569252183.db2.gz HQKCSSDOERNJLU-UHFFFAOYSA-N 0 1 427.388 1.991 40 10 IDCBMN CN1CCN(c2ccc(CNC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)CC1 ZINC000216935978 557163581 /nfs/dbraw/zinc/16/35/81/557163581.db2.gz AJNFPVNGEKESES-UHFFFAOYSA-N 0 1 434.537 1.660 40 10 IDCBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCC(N)=O ZINC000108053172 569260779 /nfs/dbraw/zinc/26/07/79/569260779.db2.gz ASBOCSXJZRPYSJ-QPEQYQDCSA-N 0 1 446.257 1.783 40 10 IDCBMN CN(C)c1cc2[nH]c(=O)[nH]c2cc1NC=C1C(=O)NC(=O)N(CCc2ccccc2)C1=O ZINC000408526182 555715290 /nfs/dbraw/zinc/71/52/90/555715290.db2.gz AFDPDVWXIHNENK-WYMLVPIESA-N 0 1 434.456 1.951 40 10 IDCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000408547084 555802148 /nfs/dbraw/zinc/80/21/48/555802148.db2.gz STDCIAWJPMTGOC-LGMDPLHJSA-N 0 1 425.401 1.472 40 10 IDCBMN CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000408891087 556879142 /nfs/dbraw/zinc/87/91/42/556879142.db2.gz LGEOVXZSASQWOM-UHFFFAOYSA-N 0 1 429.410 1.162 40 10 IDCBMN Cc1cccc(N(CC(=O)NCc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1 ZINC000096234482 557185307 /nfs/dbraw/zinc/18/53/07/557185307.db2.gz ADHGEKMVLFWXPG-UHFFFAOYSA-N 0 1 430.574 1.829 40 10 IDCBMN CCCOc1c(I)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000408803355 556859688 /nfs/dbraw/zinc/85/96/88/556859688.db2.gz NXSBEHQOIUNPHB-UHFFFAOYSA-N 0 1 430.198 1.838 40 10 IDCBMN Cc1ccccc1N(CC(=O)NCc1ccc(N2CCN(C)CC2)cc1)S(C)(=O)=O ZINC000216934112 557163144 /nfs/dbraw/zinc/16/31/44/557163144.db2.gz CXOHMZAHNLUCCD-UHFFFAOYSA-N 0 1 430.574 1.829 40 10 IDCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccccc1OC ZINC000409008921 556919376 /nfs/dbraw/zinc/91/93/76/556919376.db2.gz AHPDMEXEQKARFR-UHFFFAOYSA-N 0 1 439.424 1.861 40 10 IDCBMN CN1CCN(c2ccc(CNC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)CC1 ZINC000216938106 557163939 /nfs/dbraw/zinc/16/39/39/557163939.db2.gz DJYZVYHDDHNJPX-UHFFFAOYSA-N 0 1 434.537 1.660 40 10 IDCBMN CN1CCN(c2ccc(CNC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)cc2)CC1 ZINC000224461230 557608876 /nfs/dbraw/zinc/60/88/76/557608876.db2.gz KCVJQHQWTBJUFF-UHFFFAOYSA-N 0 1 448.564 1.656 40 10 IDCBMN CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)NCC([O-])=C[N+]#N)C(C)C ZINC000644163744 569209328 /nfs/dbraw/zinc/20/93/28/569209328.db2.gz KRMMQWXJLDORCJ-RTBURBONSA-N 0 1 445.520 1.454 40 10 IDCBMN CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OCC(N)=O ZINC000409265884 557039142 /nfs/dbraw/zinc/03/91/42/557039142.db2.gz WPNWZZRZGDTJAF-GDNBJRDFSA-N 0 1 425.466 1.781 40 10 IDCBMN CCNC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)ccc1OC ZINC000216949870 557165431 /nfs/dbraw/zinc/16/54/31/557165431.db2.gz MQZVXTBNBCFISY-UHFFFAOYSA-N 0 1 446.573 1.675 40 10 IDCBMN CN1CCN(c2ccc(CNC(=O)CN(Cc3ccccc3)S(C)(=O)=O)cc2)CC1 ZINC000223291365 557456162 /nfs/dbraw/zinc/45/61/62/557456162.db2.gz LOFFGVXXWINMTB-UHFFFAOYSA-N 0 1 430.574 1.516 40 10 IDCBMN CC(C)C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)s1 ZINC000223409659 557468312 /nfs/dbraw/zinc/46/83/12/557468312.db2.gz LSOGBTBVXALHEB-UHFFFAOYSA-N 0 1 425.536 1.448 40 10 IDCBMN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)NCC([O-])=C[N+]#N)C(C)C ZINC000644163743 569209361 /nfs/dbraw/zinc/20/93/61/569209361.db2.gz KRMMQWXJLDORCJ-RBUKOAKNSA-N 0 1 445.520 1.454 40 10 IDCBMN CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)c(OC)c3)C(=O)NC2=S)cc1 ZINC000107585196 569250602 /nfs/dbraw/zinc/25/06/02/569250602.db2.gz UHCXUXZVMLPZPD-MHWRWJLKSA-N 0 1 439.493 1.953 40 10 IDCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OC(C)=O ZINC000408760004 556686996 /nfs/dbraw/zinc/68/69/96/556686996.db2.gz PUTIFSMPWIKZPE-UHFFFAOYSA-N 0 1 444.181 1.365 40 10 IDCBMN Cc1ccc(=O)n(CC(=O)N2CCC[C@@H](c3[nH]ncc3C(=O)N(C)c3ccccc3)C2)n1 ZINC000072344772 556915498 /nfs/dbraw/zinc/91/54/98/556915498.db2.gz SHEATOSFNXAPCL-QGZVFWFLSA-N 0 1 434.500 1.958 40 10 IDCBMN CN([C@H](C(=O)NCc1ccc(N2CCN(C)CC2)cc1)c1ccccc1)S(C)(=O)=O ZINC000260800815 557857685 /nfs/dbraw/zinc/85/76/85/557857685.db2.gz YIKHKTQZFXOPJL-NRFANRHFSA-N 0 1 430.574 1.687 40 10 IDCBMN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC([O-])=C[N+]#N)C(C)C ZINC000015721486 556544980 /nfs/dbraw/zinc/54/49/80/556544980.db2.gz KRMMQWXJLDORCJ-OALUTQOASA-N 0 1 445.520 1.454 40 10 IDCBMN COCCNC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c2ccccc21 ZINC000409195731 556993897 /nfs/dbraw/zinc/99/38/97/556993897.db2.gz QDBAZYVVHVYMQM-PDGQHHTCSA-N 0 1 438.484 1.808 40 10 IDCBMN Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000217014201 557166897 /nfs/dbraw/zinc/16/68/97/557166897.db2.gz ABWAMOPPPQJIBF-UHFFFAOYSA-N 0 1 430.574 1.684 40 10 IDCBMN CN1CCN(c2ccc(CNC(=O)[C@@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)CC1 ZINC000219271965 557235122 /nfs/dbraw/zinc/23/51/22/557235122.db2.gz YNCABLKCJGVSEH-NRFANRHFSA-N 0 1 444.557 1.282 40 10 IDCBMN CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)s1 ZINC000225218144 557701400 /nfs/dbraw/zinc/70/14/00/557701400.db2.gz FZEKKTZGBJTXJI-UHFFFAOYSA-N 0 1 439.563 1.838 40 10 IDCBMN COc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)N1CCOCC1 ZINC000108101593 569260777 /nfs/dbraw/zinc/26/07/77/569260777.db2.gz FVELBIAHCUGMEJ-NBVRZTHBSA-N 0 1 437.452 1.394 40 10 IDCBMN COc1cc(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCC(N)=O ZINC000108026537 569260696 /nfs/dbraw/zinc/26/06/96/569260696.db2.gz MUXRCLKNJBYELA-ZSOIEALJSA-N 0 1 446.257 1.783 40 10 IDCBMN COc1cc(Br)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(N)=O ZINC000108026541 569260801 /nfs/dbraw/zinc/26/08/01/569260801.db2.gz MUXRCLKNJBYELA-RIYZIHGNSA-N 0 1 446.257 1.783 40 10 IDCBMN CN1C(=O)NC(=O)/C(=C\NN2C(=O)c3cccc4c(Br)ccc(c43)C2=O)C1=O ZINC000408534878 555755592 /nfs/dbraw/zinc/75/55/92/555755592.db2.gz ROYJMNYEUAGLEL-YRNVUSSQSA-N 0 1 443.213 1.295 40 10 IDCBMN CN1CCN(c2ccc(CNC(=O)CCN3C(=O)c4ccccc4S3(=O)=O)cc2)CC1 ZINC000219673810 557262136 /nfs/dbraw/zinc/26/21/36/557262136.db2.gz CDWIEDZNSIYUBJ-UHFFFAOYSA-N 0 1 442.541 1.289 40 10 IDCBMN COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000224812735 557654555 /nfs/dbraw/zinc/65/45/55/557654555.db2.gz VGLZDQAPFHXEFW-UHFFFAOYSA-N 0 1 446.573 1.384 40 10 IDCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000408754813 556237658 /nfs/dbraw/zinc/23/76/58/556237658.db2.gz SDGVAEGJNANTDN-UHFFFAOYSA-N 0 1 447.381 1.121 40 10 IDCBMN CCOc1cccc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)NC2=S)c1 ZINC000408963391 556901851 /nfs/dbraw/zinc/90/18/51/556901851.db2.gz NTOQJCGBTNRCOZ-LICLKQGHSA-N 0 1 425.466 1.781 40 10 IDCBMN CN1CCN(c2ccc(CNC(=O)CN(c3ccccc3F)S(C)(=O)=O)cc2)CC1 ZINC000216935828 557163596 /nfs/dbraw/zinc/16/35/96/557163596.db2.gz AFETTYAYSITOLH-UHFFFAOYSA-N 0 1 434.537 1.660 40 10 IDCBMN Cc1ccc(=O)n(CC(=O)N2CCC[C@H](c3[nH]ncc3C(=O)N(C)c3ccccc3)C2)n1 ZINC000072344771 556915231 /nfs/dbraw/zinc/91/52/31/556915231.db2.gz SHEATOSFNXAPCL-KRWDZBQOSA-N 0 1 434.500 1.958 40 10 IDCBMN COc1ccccc1NC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000409007920 556916713 /nfs/dbraw/zinc/91/67/13/556916713.db2.gz RUPYLQJKQOWPCO-UHFFFAOYSA-N 0 1 425.397 1.471 40 10 IDCBMN COc1cccc(N(CC(=O)NCc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1 ZINC000216935280 557163640 /nfs/dbraw/zinc/16/36/40/557163640.db2.gz RKLPZGFDABWKCP-UHFFFAOYSA-N 0 1 446.573 1.529 40 10 IDCBMN CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC([O-])=C[N+]#N)C(C)C ZINC000644163742 569209323 /nfs/dbraw/zinc/20/93/23/569209323.db2.gz KRMMQWXJLDORCJ-MOPGFXCFSA-N 0 1 445.520 1.454 40 10 IDCBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)cc1OCC(N)=O ZINC000033634679 569259529 /nfs/dbraw/zinc/25/95/29/569259529.db2.gz PDBKEKZLCZJWTF-QPEQYQDCSA-N 0 1 446.257 1.783 40 10 IDCBMN COc1ccc(N(CC(=O)NCc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000216935371 557163600 /nfs/dbraw/zinc/16/36/00/557163600.db2.gz OZIJALOUTABVIW-UHFFFAOYSA-N 0 1 446.573 1.529 40 10 IDCBMN