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-])c1cccc(-c2nnc(N=Nc3n[nH+]c(-c4cccc([N+](=O)[O-])c4)[n-]3)[n-]2)c1 ZINC000408718141 557760668 /nfs/dbraw/zinc/76/06/68/557760668.db2.gz MEURHIYZDMCTBB-WCWDXBQESA-N -1 3 406.322 3.489 40 10 HGCBHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000013584525 558845344 /nfs/dbraw/zinc/84/53/44/558845344.db2.gz YSVKRYZWYMEBMB-FKBYEOEOSA-N -1 3 416.433 3.452 40 10 HGCBHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCc1ccc(F)cc1 ZINC000017089517 560864348 /nfs/dbraw/zinc/86/43/48/560864348.db2.gz JKDKBBMVHCOSAN-STZFKDTASA-N -1 3 413.424 3.337 40 10 HGCBHM S=C(NN=c1nc(N2CCCCC2)nc(N2CCCCC2)[n-]1)Nc1ccccc1 ZINC000408724942 557775177 /nfs/dbraw/zinc/77/51/77/557775177.db2.gz HOYMHIQPBQPDSH-UHFFFAOYSA-N -1 3 412.567 3.166 40 10 HGCBHM O=C([N-]N1C(=O)/C(=C\c2cccc(F)c2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000012032495 558311436 /nfs/dbraw/zinc/31/14/36/558311436.db2.gz YCOHGZDNPOZGGV-RIYZIHGNSA-N -1 3 403.416 3.280 40 10 HGCBHM COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000100884950 558800529 /nfs/dbraw/zinc/80/05/29/558800529.db2.gz ZGNWMGQGNCLURU-BDTNDASRSA-N -1 3 416.433 3.452 40 10 HGCBHM COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000100884946 558800435 /nfs/dbraw/zinc/80/04/35/558800435.db2.gz ZGNWMGQGNCLURU-FKBYEOEOSA-N -1 3 416.433 3.452 40 10 HGCBHM CCOc1cccc(C[N@@H+]2CCC[C@@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)c1[O-] ZINC000072393259 558972813 /nfs/dbraw/zinc/97/28/13/558972813.db2.gz NWKHXKPSCFZPPY-MRXNPFEDSA-N -1 3 406.486 3.316 40 10 HGCBHM CCOc1cccc(C[N@H+]2CCC[C@@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)c1[O-] ZINC000072393259 558972815 /nfs/dbraw/zinc/97/28/15/558972815.db2.gz NWKHXKPSCFZPPY-MRXNPFEDSA-N -1 3 406.486 3.316 40 10 HGCBHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1F)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1 ZINC000102760903 559152615 /nfs/dbraw/zinc/15/26/15/559152615.db2.gz OOLATHWMEFKARF-HBMCJLEFSA-N -1 3 420.396 3.288 40 10 HGCBHM COc1ccc(CN2CCC[C@H]2c2nc(-c3ccc(-n4ccnc4)nc3)no2)c([O-])c1 ZINC000035425803 291239801 /nfs/dbraw/zinc/23/98/01/291239801.db2.gz CUMVEEYFBBLEBG-SFHVURJKSA-N -1 3 418.457 3.369 40 10 biogenic,in-vitro HGCBHM [O-]c1ccccc1CN1C[C@H](O)C[C@H]1c1nc(Cc2ccc(F)cc2Cl)no1 ZINC000015675125 291246205 /nfs/dbraw/zinc/24/62/05/291246205.db2.gz PYXNYHUEPFPEHT-WBVHZDCISA-N -1 3 403.841 3.466 40 10 biogenic,in-vitro HGCBHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1ccc(O)c(O)c1 ZINC000102761540 559152591 /nfs/dbraw/zinc/15/25/91/559152591.db2.gz ZYLNGPQLLWQJDG-ACRUOGEOSA-N -1 3 420.396 3.288 40 10 HGCBHM CCCOc1c(Br)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000409025503 560667879 /nfs/dbraw/zinc/66/78/79/560667879.db2.gz VYYXCHRCIOGBOJ-JYRVWZFOSA-N -1 3 413.293 3.353 40 10 HGCBHM CS(=O)(=O)[N-]c1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)c(Cl)c1 ZINC000020489533 525216821 /nfs/dbraw/zinc/21/68/21/525216821.db2.gz VRSSKDGNVLKOOE-UHFFFAOYSA-N -1 3 407.923 3.242 40 10 HGCBHM CCN(CC)CC(=O)Nc1cccc2c1C(=O)c1c([O-])c3ccccc3c(O)c1C2=O ZINC000005105416 557636762 /nfs/dbraw/zinc/63/67/62/557636762.db2.gz WYOPNCPSADKLRD-UHFFFAOYSA-N -1 3 418.449 3.307 40 10 HGCBHM CCN(CC)CC(=O)Nc1cccc2c1C(=O)c1c(O)c3ccccc3c([O-])c1C2=O ZINC000005105416 557636764 /nfs/dbraw/zinc/63/67/64/557636764.db2.gz WYOPNCPSADKLRD-UHFFFAOYSA-N -1 3 418.449 3.307 40 10 HGCBHM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccncc1 ZINC000408964342 560658865 /nfs/dbraw/zinc/65/88/65/560658865.db2.gz QXMYECGTUHAQIM-DEDYPNTBSA-N -1 3 400.438 3.464 40 10 HGCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)S1 ZINC000107584657 569360874 /nfs/dbraw/zinc/36/08/74/569360874.db2.gz VFIBXLRFFINYNH-WQRHYEAKSA-N -1 3 409.467 3.119 40 10 HGCBHM CC1CCN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N4CCCC4)cc2)C3)CC1 ZINC000012117821 132354357 /nfs/dbraw/zinc/35/43/57/132354357.db2.gz DALUSHZCTPFKMV-UHFFFAOYSA-N -1 3 407.562 3.165 40 10 HGCBHM COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000002196670 560585099 /nfs/dbraw/zinc/58/50/99/560585099.db2.gz BOGOKEIYOCUUOF-OQLLNIDSSA-N -1 3 415.452 3.150 40 10 HGCBHM Cc1cc(N2CCCC2)ccc1CN1CCc2c(=O)[n-]c(-c3ccncc3)nc2C1 ZINC000012222982 558356478 /nfs/dbraw/zinc/35/64/78/558356478.db2.gz AGOJJFGNEUGLGC-UHFFFAOYSA-N -1 3 401.514 3.299 40 10 HGCBHM O=C1/C(=C/c2cc(I)ccc2[O-])SC(=S)N1C1CC1 ZINC000036613117 558726388 /nfs/dbraw/zinc/72/63/88/558726388.db2.gz SPOQOKVTAZQAJW-WDZFZDKYSA-N -1 3 403.266 3.360 40 10 HGCBHM COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000013597377 558846572 /nfs/dbraw/zinc/84/65/72/558846572.db2.gz ZGNWMGQGNCLURU-FSSWDIPSSA-N -1 3 416.433 3.452 40 10 HGCBHM Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)[N-]C3=NCCS3)C2=O)cc1 ZINC000001179596 557229641 /nfs/dbraw/zinc/22/96/41/557229641.db2.gz GQVSWNNHEPPWRK-SDNWHVSQSA-N -1 3 405.570 3.195 40 10 HGCBHM CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@H]1c1cc(Br)ccc1[O-] ZINC000003189099 557454323 /nfs/dbraw/zinc/45/43/23/557454323.db2.gz DCNCYPGTIVCORD-KRWDZBQOSA-N -1 3 417.259 3.483 40 10 HGCBHM CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(Br)ccc1[O-] ZINC000003189099 557454326 /nfs/dbraw/zinc/45/43/26/557454326.db2.gz DCNCYPGTIVCORD-KRWDZBQOSA-N -1 3 417.259 3.483 40 10 HGCBHM O=C(NN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S)c1ccc([O-])cc1 ZINC000016929800 558809338 /nfs/dbraw/zinc/80/93/38/558809338.db2.gz GEMLUKOFHJZCLZ-YVLHZVERSA-N -1 3 410.476 3.257 40 10 HGCBHM CCN(CC)c1ccc(CN2CCc3c(=O)[n-]c(N4CCCCC4)nc3C2)c(O)c1 ZINC000072347215 558943890 /nfs/dbraw/zinc/94/38/90/558943890.db2.gz RRIPQWQDFFPZOL-UHFFFAOYSA-N -1 3 411.550 3.283 40 10 HGCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(C)cc3)c2)S1 ZINC000033738490 569360508 /nfs/dbraw/zinc/36/05/08/569360508.db2.gz HSKGWESDYIRQHZ-WQRHYEAKSA-N -1 3 409.467 3.119 40 10 HGCBHM CC(C)(C)c1cc2nc3c(c(=O)n2[n-]1)CN(Cc1ccc(N2CCOCC2)cc1)CC3 ZINC000012142905 132354838 /nfs/dbraw/zinc/35/48/38/132354838.db2.gz DVKXUIXLJZUDMG-UHFFFAOYSA-N -1 3 421.545 3.127 40 10 HGCBHM CC(=C\c1ccccc1)/C=C1\SC(=S)N(CC(=O)[N-]C2=NCCS2)C1=O ZINC000004745638 557591950 /nfs/dbraw/zinc/59/19/50/557591950.db2.gz SGOUUBUNXMLSHK-FNIWZSMSSA-N -1 3 403.554 3.053 40 10 HGCBHM CS(=O)(=O)c1cnc(-c2cccnc2)nc1C1CCN(Cc2ccccc2[O-])CC1 ZINC000012133108 558333340 /nfs/dbraw/zinc/33/33/40/558333340.db2.gz UACVAYRXVZUVLM-UHFFFAOYSA-N -1 3 424.526 3.027 40 10 HGCBHM O=S(=O)([N-]Cc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl ZINC000013668677 558560580 /nfs/dbraw/zinc/56/05/80/558560580.db2.gz SBDNBSCRUVTELF-UHFFFAOYSA-N -1 3 401.315 3.309 40 10 HGCBHM [O-]c1c(CN2C[C@H](c3ccc(Cl)cc3)[C@@H](O)[C@H]2CO)cccc1C(F)(F)F ZINC000585292767 559124445 /nfs/dbraw/zinc/12/44/45/559124445.db2.gz NTCCBCAWPYCJOB-QGPMSJSTSA-N -1 3 401.812 3.386 40 10 HGCBHM O=[N+]([O-])c1ccc(-c2nnc(N=Nc3n[nH+]c(-c4ccc([N+](=O)[O-])cc4)[n-]3)[n-]2)cc1 ZINC000102417936 560730929 /nfs/dbraw/zinc/73/09/29/560730929.db2.gz RQSVJMVUAOPQLK-WCWDXBQESA-N -1 3 406.322 3.489 40 10 HGCBHM COc1ccccc1/C=C1/SC(=S)N([N-]C(=O)c2cccc([N+](=O)[O-])c2)C1=O ZINC000001820795 557290652 /nfs/dbraw/zinc/29/06/52/557290652.db2.gz WWMLSSSGOILQNZ-XNTDXEJSSA-N -1 3 415.452 3.150 40 10 HGCBHM CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@@H]1c1cc(Br)ccc1[O-] ZINC000013301439 558529355 /nfs/dbraw/zinc/52/93/55/558529355.db2.gz DCNCYPGTIVCORD-QGZVFWFLSA-N -1 3 417.259 3.483 40 10 HGCBHM CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(Br)ccc1[O-] ZINC000013301439 558529359 /nfs/dbraw/zinc/52/93/59/558529359.db2.gz DCNCYPGTIVCORD-QGZVFWFLSA-N -1 3 417.259 3.483 40 10 HGCBHM CCN(CC)c1ccc(CN2CCc3c(nc(-c4cccnc4)[n-]c3=O)C2)c(OC)c1 ZINC000072336821 558937470 /nfs/dbraw/zinc/93/74/70/558937470.db2.gz KTIKWFYCCMDVTG-UHFFFAOYSA-N -1 3 419.529 3.245 40 10 HGCBHM COc1cc(/C=C2/C(=N)N3N=C(c4cccs4)SC3=NC2=O)cc(OC)c1[O-] ZINC000041077893 521943826 /nfs/dbraw/zinc/94/38/26/521943826.db2.gz GUUSDGGALWQLFX-JEDBZNQQSA-N -1 3 414.468 3.138 40 10 HGCBHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000100870201 558800121 /nfs/dbraw/zinc/80/01/21/558800121.db2.gz YSVKRYZWYMEBMB-VSKRKVRLSA-N -1 3 416.433 3.452 40 10 HGCBHM CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)cc1 ZINC000016779472 558806664 /nfs/dbraw/zinc/80/66/64/558806664.db2.gz ZHQNAVFBJQOPPU-WJDWOHSUSA-N -1 3 400.481 3.337 40 10 HGCBHM CCOc1cccc(C[N@@H+]2CCC[C@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)c1[O-] ZINC000072393258 558972833 /nfs/dbraw/zinc/97/28/33/558972833.db2.gz NWKHXKPSCFZPPY-INIZCTEOSA-N -1 3 406.486 3.316 40 10 HGCBHM CCOc1cccc(C[N@H+]2CCC[C@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)c1[O-] ZINC000072393258 558972835 /nfs/dbraw/zinc/97/28/35/558972835.db2.gz NWKHXKPSCFZPPY-INIZCTEOSA-N -1 3 406.486 3.316 40 10 HGCBHM COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014414451 560845847 /nfs/dbraw/zinc/84/58/47/560845847.db2.gz ZEDRTLKEUWYKRV-BUYRESAOSA-N -1 3 422.275 3.006 40 10 HGCBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCc1cccnc1 ZINC000009060319 557821217 /nfs/dbraw/zinc/82/12/17/557821217.db2.gz VGUFHDXANJLKLQ-CPNJWEJPSA-N -1 3 421.482 3.021 40 10 HGCBHM CS(=O)(=O)[N-]c1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1Cl ZINC000022525908 558495696 /nfs/dbraw/zinc/49/56/96/558495696.db2.gz OOTHDDXYUGZUIP-UHFFFAOYSA-N -1 3 407.923 3.242 40 10 HGCBHM O=C(NN1C(=O)/C(=C/c2ccc3ncccc3c2)SC1=S)c1ccc([O-])cc1 ZINC000102737423 559152452 /nfs/dbraw/zinc/15/24/52/559152452.db2.gz IEMXFQXMFZPIKB-BOPFTXTBSA-N -1 3 407.476 3.487 40 10 HGCBHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000004906924 568422944 /nfs/dbraw/zinc/42/29/44/568422944.db2.gz YSVKRYZWYMEBMB-BDTNDASRSA-N -1 3 416.433 3.452 40 10 HGCBHM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccc(N3CCCC3)cc2)c1 ZINC000030418908 558729873 /nfs/dbraw/zinc/72/98/73/558729873.db2.gz ZIALSBIFGOZDOO-UHFFFAOYSA-N -1 3 408.907 3.205 40 10 HGCBHM COc1cccc2[nH]c(C[C@H]3C[N@H+](Cc4ccccc4[O-])CC[C@H]3CC(=O)[O-])nc21 ZINC000514288897 560033925 /nfs/dbraw/zinc/03/39/25/560033925.db2.gz LFIVSHAJNOCNRL-RDJZCZTQSA-N -1 3 409.486 3.433 40 10 biogenic,in-vitro HGCBHM COc1cccc2[nH]c(C[C@H]3C[N@@H+](Cc4ccccc4[O-])CC[C@H]3CC(=O)[O-])nc21 ZINC000514288897 560033927 /nfs/dbraw/zinc/03/39/27/560033927.db2.gz LFIVSHAJNOCNRL-RDJZCZTQSA-N -1 3 409.486 3.433 40 10 biogenic,in-vitro HGCBHM CCN(CC)c1ccc(CNC(=O)c2ccc([N-]S(C)(=O)=O)cc2Cl)cc1 ZINC000225826375 520903249 /nfs/dbraw/zinc/90/32/49/520903249.db2.gz ABRKKPINCAXYFJ-UHFFFAOYSA-N -1 3 409.939 3.488 40 10 HGCBHM O=C([N-]N1C(=O)/C(=C/c2ccc[nH]2)SC1=S)c1ccccc1Br ZINC000005552841 557661406 /nfs/dbraw/zinc/66/14/06/557661406.db2.gz CBMSBEXFKGSLRJ-WQLSENKSSA-N -1 3 408.302 3.323 40 10 HGCBHM CCN1CCCc2cc(CN3CCc4c(nc(-c5ccccn5)[n-]c4=O)C3)ccc21 ZINC000072336796 558937334 /nfs/dbraw/zinc/93/73/34/558937334.db2.gz RVHSVSFSGHJPTR-UHFFFAOYSA-N -1 3 401.514 3.163 40 10 HGCBHM O=c1[n-]c(N2CCCCC2)nc2c1CCN(Cc1ccc(N3CCCC3)c(F)c1)C2 ZINC000072389551 558969977 /nfs/dbraw/zinc/96/99/77/558969977.db2.gz FEJYUHUPXHOCOL-UHFFFAOYSA-N -1 3 411.525 3.470 40 10 HGCBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCC ZINC000408763711 560629534 /nfs/dbraw/zinc/62/95/34/560629534.db2.gz UJCYHCBOZNWWSC-JYRVWZFOSA-N -1 3 413.293 3.353 40 10 HGCBHM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(OC)cc1 ZINC000017093836 560862514 /nfs/dbraw/zinc/86/25/14/560862514.db2.gz KVBVHPPPGLTKRR-MOSHPQCFSA-N -1 3 424.413 3.255 40 10 HGCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)Nc1ccc(OC)cc1 ZINC000017093836 560862515 /nfs/dbraw/zinc/86/25/15/560862515.db2.gz KVBVHPPPGLTKRR-MOSHPQCFSA-N -1 3 424.413 3.255 40 10 HGCBHM O=C(NN1C(=O)/C(=C/c2cccc3cccnc23)SC1=S)c1cccc([O-])c1 ZINC000256055395 568774731 /nfs/dbraw/zinc/77/47/31/568774731.db2.gz FKAAVRDCHBUSLP-WJDWOHSUSA-N -1 3 407.476 3.487 40 10 HGCBHM Cn1c(/C=C2/SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)cc2ccccc21 ZINC000005520380 557659481 /nfs/dbraw/zinc/65/94/81/557659481.db2.gz JKTODEGCSZHVOU-GZTJUZNOSA-N -1 3 409.492 3.430 40 10 HGCBHM CCOc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=C1/SC([N-]C(C)=O)=NC1=O ZINC000020176069 558343889 /nfs/dbraw/zinc/34/38/89/558343889.db2.gz CDYYSXHMVLDMTC-BMRADRMJSA-N -1 3 411.483 3.104 40 10 HGCBHM O=C1[C@H]2C(=C([O-])N1c1ccccc1F)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1 ZINC000102760908 559152580 /nfs/dbraw/zinc/15/25/80/559152580.db2.gz OOLATHWMEFKARF-NJYVYQBISA-N -1 3 420.396 3.288 40 10 HGCBHM COc1ccc(CNC2(Cc3cc(CN(C)Cc4ccccc4)on3)COC2)c([O-])c1 ZINC000072321936 560076385 /nfs/dbraw/zinc/07/63/85/560076385.db2.gz GLEOSSDJHBPYAB-UHFFFAOYSA-N -1 3 423.513 3.122 40 10 biogenic,in-vitro HGCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NC1CCCCC1 ZINC000112124771 560776698 /nfs/dbraw/zinc/77/66/98/560776698.db2.gz WDQRKLWTMIXPMK-UYRXBGFRSA-N -1 3 400.435 3.057 40 10 HGCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccccc2OCC(=O)Nc2cccc(C)c2)S1 ZINC000035087854 569360790 /nfs/dbraw/zinc/36/07/90/569360790.db2.gz ACQKIQFMEUGBKN-WQRHYEAKSA-N -1 3 409.467 3.119 40 10 HGCBHM O=C(NN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S)c1cccc([O-])c1 ZINC000016929671 558809427 /nfs/dbraw/zinc/80/94/27/558809427.db2.gz JZRWUIGTRJFHKS-MFOYZWKCSA-N -1 3 410.476 3.257 40 10 HGCBHM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1ccncc1 ZINC000409024313 560667680 /nfs/dbraw/zinc/66/76/80/560667680.db2.gz QEVRTWXQPSVATA-YBFXNURJSA-N -1 3 420.469 3.460 40 10 HGCBHM COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccc(Cn4cnnc4)cc3)c2=O)cc1 ZINC000106217223 560741521 /nfs/dbraw/zinc/74/15/21/560741521.db2.gz BPADMQVDUPRBAL-QNGOZBTKSA-N -1 3 402.458 3.444 40 10 HGCBHM CC(=Nc1ccc(Cn2cnnc2)cc1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112286339 560777889 /nfs/dbraw/zinc/77/78/89/560777889.db2.gz UGVILOMIELXZLO-ZHZULCJRSA-N -1 3 417.429 3.343 40 10 HGCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OCC(=O)Nc3cccc(C)c3)c2)S1 ZINC000408531083 557301652 /nfs/dbraw/zinc/30/16/52/557301652.db2.gz NZDNJWHMRPYFAD-WQRHYEAKSA-N -1 3 409.467 3.119 40 10 HGCBHM COc1ccc2[nH]c(C[C@H]3C[N@H+](Cc4ccccc4[O-])CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514288402 560034982 /nfs/dbraw/zinc/03/49/82/560034982.db2.gz CRPDPOPXDWPWKX-RDJZCZTQSA-N -1 3 409.486 3.433 40 10 biogenic,in-vitro HGCBHM COc1ccc2[nH]c(C[C@H]3C[N@@H+](Cc4ccccc4[O-])CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514288402 560034984 /nfs/dbraw/zinc/03/49/84/560034984.db2.gz CRPDPOPXDWPWKX-RDJZCZTQSA-N -1 3 409.486 3.433 40 10 biogenic,in-vitro HGCBHM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(F)cc1 ZINC000112287378 560778010 /nfs/dbraw/zinc/77/80/10/560778010.db2.gz RDMFSTFAKRSRGX-UNOMPAQXSA-N -1 3 412.377 3.386 40 10 HGCBHM O=C(CCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)Nc1ccccc1[O-] ZINC000054360750 569072232 /nfs/dbraw/zinc/07/22/32/569072232.db2.gz XZLPTYZJMDJJBL-WJDWOHSUSA-N -1 3 400.481 3.328 40 10 HGCBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Br)c1OC(C)C ZINC000408530102 557297733 /nfs/dbraw/zinc/29/77/33/557297733.db2.gz KQQKLBGFBUDONW-QPEQYQDCSA-N -1 3 413.293 3.351 40 10 HGCBHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000100870199 558800085 /nfs/dbraw/zinc/80/00/85/558800085.db2.gz YSVKRYZWYMEBMB-FSSWDIPSSA-N -1 3 416.433 3.452 40 10 HGCBHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1ccc(O)c(O)c1 ZINC000102761546 559152632 /nfs/dbraw/zinc/15/26/32/559152632.db2.gz ZYLNGPQLLWQJDG-HKBOAZHASA-N -1 3 420.396 3.288 40 10 HGCBHM CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(I)c1[O-] ZINC000409350098 560713600 /nfs/dbraw/zinc/71/36/00/560713600.db2.gz XEMBLFUOTWNMGD-POHAHGRESA-N -1 3 421.281 3.227 40 10 HGCBHM O=C([N-]N1C(=O)/C(=C\c2cccc(F)c2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001799104 557289008 /nfs/dbraw/zinc/28/90/08/557289008.db2.gz OZEOIVCNXUBVHK-NTEUORMPSA-N -1 3 403.416 3.280 40 10 HGCBHM [O-]c1ccccc1CN1CCC[C@H]1c1nc(-c2ccc(N3CCOCC3)nc2)no1 ZINC000035425311 132801923 /nfs/dbraw/zinc/80/19/23/132801923.db2.gz YQNIQAYERYETNU-SFHVURJKSA-N -1 3 407.474 3.011 40 10 biogenic,in-vitro HGCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)S1 ZINC000408754102 557816573 /nfs/dbraw/zinc/81/65/73/557816573.db2.gz DKFJGWZLUUKGGE-WQRHYEAKSA-N -1 3 409.467 3.119 40 10 HGCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NC1CCCCCC1 ZINC000017089835 560864821 /nfs/dbraw/zinc/86/48/21/560864821.db2.gz PZSPZTIICSKASW-ZHZULCJRSA-N -1 3 414.462 3.447 40 10 HGCBHM COC(=O)c1ccccc1NC1=NC(=O)C(=Cc2cc(OC)c([O-])c(OC)c2)S1 ZINC000028295120 558698775 /nfs/dbraw/zinc/69/87/75/558698775.db2.gz QKESOGJFEHZHOS-YBEGLDIGSA-N -1 3 414.439 3.278 40 10 HGCBHM Cc1cc(CN2CCc3c(=O)[n-]c(-c4ccncc4)nc3C2)c(C)n1-c1ccccn1 ZINC000072336839 558937448 /nfs/dbraw/zinc/93/74/48/558937448.db2.gz BLBIKTNIRZLNKA-UHFFFAOYSA-N -1 3 412.497 3.193 40 10 HGCBHM CCN(CC)c1ccc(CN2CCc3c(nc(N4CCC[C@@H](C)C4)[n-]c3=O)C2)cc1 ZINC000012117812 569344678 /nfs/dbraw/zinc/34/46/78/569344678.db2.gz YFNVMPYNPPEADY-GOSISDBHSA-N -1 3 409.578 3.411 40 10 HGCBHM COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014414455 560845897 /nfs/dbraw/zinc/84/58/97/560845897.db2.gz ZEDRTLKEUWYKRV-WJQTUHTMSA-N -1 3 422.275 3.006 40 10 HGCBHM O=C(NN1C(=O)/C(=C/c2ccc3ncccc3c2)SC1=S)c1ccccc1[O-] ZINC000054360788 569072218 /nfs/dbraw/zinc/07/22/18/569072218.db2.gz IQCMIHSADHFBDE-BOPFTXTBSA-N -1 3 407.476 3.487 40 10 HGCBHM