smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(Br)cc1/C=N/c1ccccc1/N=C/c1c([O-])ccc2ccccc21 ZINC000008402140 556841212 /nfs/dbraw/zinc/84/12/12/556841212.db2.gz OGXFNOMCIFLQRW-CIOBDNPFSA-N -2 3 445.316 6.515 40 30 IKEBHL CCOc1cc(Cl)cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1[O-] ZINC000038182143 557224284 /nfs/dbraw/zinc/22/42/84/557224284.db2.gz NNAWIAQFMZYDMC-FBCYGCLPSA-N -2 3 449.526 5.426 40 30 IKEBHL COc1c([C@H](CC(C)C)OC)ccc(Oc2c([O-])cc(C)cc2/C=C/C(C)=O)c1C(=O)[O-] ZINC000225418902 560043530 /nfs/dbraw/zinc/04/35/30/560043530.db2.gz OCPBLASCIPIYAJ-CQQBXOTJSA-N -2 3 442.508 5.536 40 30 biogenic,in-vitro IKEBHL COc1c([C@@H](CC(C)C)OC)ccc(Oc2c([O-])cc(C)cc2/C=C/C(C)=O)c1C(=O)[O-] ZINC000225418857 560043587 /nfs/dbraw/zinc/04/35/87/560043587.db2.gz OCPBLASCIPIYAJ-QQUYBBDPSA-N -2 3 442.508 5.536 40 30 biogenic,in-vitro IKEBHL Cc1c(Cl)c(C)c(/C=N/c2cc(-c3ccccc3)ccc2[O-])c([O-])c1Br ZINC000003068532 569439778 /nfs/dbraw/zinc/43/97/78/569439778.db2.gz WLOHQRDRFSRNKE-BHGWPJFGSA-N -2 3 430.729 6.548 40 30 IKEBHL COc1ccc(O)c(/C(CCCCCCCC/C(=N\[O-])c2cc(OC)ccc2O)=N/[O-])c1 ZINC000016215177 556591592 /nfs/dbraw/zinc/59/15/92/556591592.db2.gz BZKIPGUMZWNUNO-CDTUYSNOSA-N -2 3 444.528 5.293 40 30 IKEBHL Cc1ccc(O)c(/C(CCCCCCCCCC/C(=N\[O-])c2cc(C)ccc2O)=N/[O-])c1 ZINC000016284615 556597199 /nfs/dbraw/zinc/59/71/99/556597199.db2.gz ANFNIGZCOYDJTJ-LMCGJEQXSA-N -2 3 440.584 6.672 40 30 IKEBHL CCCCCOc1ccc(S(=O)(=O)[N-]c2ccccc2/C(=N/[O-])c2ccccc2)cc1 ZINC000100930315 556611675 /nfs/dbraw/zinc/61/16/75/556611675.db2.gz RWAHGZCXVIGHCG-OCOZRVBESA-N -2 3 438.549 5.283 40 30 IKEBHL CCOc1cc(/C=N/c2c(-c3ccc([O-])c(OC)c3)nc3ccccn32)cc(Cl)c1[O-] ZINC000408975581 556615649 /nfs/dbraw/zinc/61/56/49/556615649.db2.gz NLEYZTUVMFKEGY-DHRITJCHSA-N -2 3 437.883 5.224 40 30 IKEBHL CCOc1cc(Cl)cc(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-] ZINC000038162407 557223185 /nfs/dbraw/zinc/22/31/85/557223185.db2.gz AIDVLLPQRVBAGZ-FBCYGCLPSA-N -2 3 449.526 5.426 40 30 IKEBHL COc1cc(Cl)cc(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-] ZINC000038162402 557223214 /nfs/dbraw/zinc/22/32/14/557223214.db2.gz DAOXQTZFEUBBGE-NGYBGAFCSA-N -2 3 435.499 5.035 40 30 IKEBHL [O-]c1ccc(Br)cc1/C=N/c1ccc(-c2nc3ccccc3s2)c([O-])c1 ZINC000003060154 569439517 /nfs/dbraw/zinc/43/95/17/569439517.db2.gz BNCSVCOGKZIIOS-SSDVNMTOSA-N -2 3 425.307 5.888 40 30 IKEBHL O=C([O-])[C@H](CSC(c1ccccc1)c1ccccc1)/N=C/c1c([O-])ccc2ccccc21 ZINC000016931483 556649246 /nfs/dbraw/zinc/64/92/46/556649246.db2.gz VYRZOJFIXYKXLK-QQNPRBCQSA-N -2 3 441.552 5.940 40 30 IKEBHL CCOc1cc(/C=C2\CC/C(=C\c3cc(Cl)c([O-])c(OCC)c3)C2=O)cc(Cl)c1[O-] ZINC000013915531 556661788 /nfs/dbraw/zinc/66/17/88/556661788.db2.gz QQAKAVJMPISDNX-BGPOSVGRSA-N -2 3 449.330 6.032 40 30 IKEBHL O=C([O-])[C@@H](CSC(c1ccccc1)c1ccccc1)/N=C/c1c([O-])ccc2ccccc21 ZINC000001870694 527647107 /nfs/dbraw/zinc/64/71/07/527647107.db2.gz VYRZOJFIXYKXLK-MRAZWZEMSA-N -2 3 441.552 5.940 40 30 IKEBHL O=C([O-])[C@H](CSC(c1ccccc1)c1ccccc1)/N=C\c1c([O-])ccc2ccccc21 ZINC000104117530 526304185 /nfs/dbraw/zinc/30/41/85/526304185.db2.gz VYRZOJFIXYKXLK-VNIQIGACSA-N -2 3 441.552 5.940 40 30 IKEBHL O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cc5ccccc5cc4[O-])nc3c2)c1[O-] ZINC000003116158 556756494 /nfs/dbraw/zinc/75/64/94/556756494.db2.gz FYBGKTNWTKNJOI-DHRITJCHSA-N -2 3 425.400 5.718 40 30 IKEBHL COc1cc(Cl)cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1[O-] ZINC000038182140 557223951 /nfs/dbraw/zinc/22/39/51/557223951.db2.gz ISQSHFCTCVUUSI-NGYBGAFCSA-N -2 3 435.499 5.035 40 30 IKEBHL [O-]c1cc(Br)c(/N=C/c2cc(Br)ccc2[O-])c(Br)c1 ZINC000038179879 569262184 /nfs/dbraw/zinc/26/21/84/569262184.db2.gz HESJXPKXYVTDGH-UBKPWBPPSA-N -2 3 449.924 5.136 40 30 IKEBHL O=C([O-])[C@@H](CSC(c1ccccc1)c1ccccc1)/N=C\c1c([O-])ccc2ccccc21 ZINC000104117537 557320699 /nfs/dbraw/zinc/32/06/99/557320699.db2.gz VYRZOJFIXYKXLK-WVVPCBRLSA-N -2 3 441.552 5.940 40 30 IKEBHL COc1ccc(Br)c(/C=N/c2ccc(-c3nc4ccccc4o3)c([O-])c2)c1[O-] ZINC000003140570 569440871 /nfs/dbraw/zinc/44/08/71/569440871.db2.gz YXDGRDFYLGMKFA-FOKLQQMPSA-N -2 3 439.265 5.428 40 30 IKEBHL [O-]c1ccccc1-c1nc2ccccc2c(N=NCc2cc(Cl)cc(Cl)c2[O-])n1 ZINC000013548698 526368950 /nfs/dbraw/zinc/36/89/50/526368950.db2.gz HPXVVJXUUSQALB-BHGWPJFGSA-N -2 3 425.275 5.461 40 30 IKEBHL O=C1C(=Cc2cc(Br)c([O-])c(Br)c2)CCC1=C([O-])C(F)(F)F ZINC000408562784 557040572 /nfs/dbraw/zinc/04/05/72/557040572.db2.gz CENWFKWHQOJBKA-BPVQJAMASA-N -2 3 442.025 5.038 40 30 IKEBHL O=C(C1=C([O-])C(=Cc2cc(Br)c([O-])c(Br)c2)CC1)C(F)(F)F ZINC000408562784 557040577 /nfs/dbraw/zinc/04/05/77/557040577.db2.gz CENWFKWHQOJBKA-BPVQJAMASA-N -2 3 442.025 5.038 40 30 IKEBHL O=[N+]([O-])c1ccc2c(ccc([O-])c2/C=N/c2ccc(-c3nc4ccccc4s3)c([O-])c2)c1 ZINC000003139415 557115775 /nfs/dbraw/zinc/11/57/75/557115775.db2.gz ZZUDPWAVPADLNF-DHRITJCHSA-N -2 3 441.468 6.187 40 30 IKEBHL CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc(Cl)cc(Cl)c2[O-])ccc1[O-] ZINC000408734814 557142355 /nfs/dbraw/zinc/14/23/55/557142355.db2.gz FEWIWOPCIOIDLG-BRJLIKDPSA-N -2 3 442.302 5.869 40 30 IKEBHL CCCCCCCCCCCCS(=O)(=O)[N-]c1ccccc1/C(=N/[O-])c1ccccc1 ZINC000103005680 557311784 /nfs/dbraw/zinc/31/17/84/557311784.db2.gz BMSHMTIZGLXLTA-OCEACIFDSA-N -2 3 444.641 6.576 40 30 IKEBHL [O-]c1ccc(Br)cc1/C=N/c1cc(Br)c([O-])c(Br)c1 ZINC000038182130 569262131 /nfs/dbraw/zinc/26/21/31/569262131.db2.gz UIRSISZAXISCND-UBKPWBPPSA-N -2 3 449.924 5.136 40 30 IKEBHL [O-]c1ccc(-c2nc3cc(/N=C/c4cc(Cl)ccc4[O-])ccc3o2)cc1Br ZINC000109502492 569262541 /nfs/dbraw/zinc/26/25/41/569262541.db2.gz BFHGJTOLMYNKJX-AUEPDCJTSA-N -2 3 443.684 6.073 40 30 IKEBHL O=S(=O)([N-]c1cc(Cl)c(Cl)cc1/N=C/c1cc(F)ccc1[O-])c1ccccc1 ZINC000018207012 556686860 /nfs/dbraw/zinc/68/68/60/556686860.db2.gz BRTBFLOXOZZEKE-FOKLQQMPSA-N -2 3 439.295 5.390 40 30 IKEBHL [O-]/N=C(\CCC/C(=N/[O-])c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000100565654 557115006 /nfs/dbraw/zinc/11/50/06/557115006.db2.gz DVJGYTAHCFTURG-ARHRGINZSA-N -2 3 440.135 5.439 40 30 IKEBHL CCCCCCCCCCCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-] ZINC000100071583 557239990 /nfs/dbraw/zinc/23/99/90/557239990.db2.gz QATJIQBEJBUTMH-UHFFFAOYSA-N -4 3 429.475 5.040 40 30 IKEBHL Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2cc(Br)ccc2[O-])cc1 ZINC000104099748 557320407 /nfs/dbraw/zinc/32/04/07/557320407.db2.gz ONAQJBBIODTJEW-XKZIYDEJSA-N -2 3 445.338 5.015 40 30 IKEBHL O=S(=O)([N-]c1cc(Cl)c(Cl)cc1/N=C\c1cc(F)ccc1[O-])c1ccccc1 ZINC000104116016 557320636 /nfs/dbraw/zinc/32/06/36/557320636.db2.gz BRTBFLOXOZZEKE-KSEXSDGBSA-N -2 3 439.295 5.390 40 30 IKEBHL