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=C(\CC(O)(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000104106536 256578227 /nfs/dbraw/zinc/57/82/27/256578227.db2.gz QBVVFBCSKNKQBS-LSDHQDQOSA-N -1 1 317.388 4.191 40 30 DIEBMM COc1cc(C)c(/C=N\c2ccc(Cl)cc2[O-])cc1OC ZINC000408548915 257230098 /nfs/dbraw/zinc/23/00/98/257230098.db2.gz NHHDHQQAMOHHHP-NVMNQCDNSA-N -1 1 305.761 4.122 40 30 DIEBMM COc1cc(/C=C2/Sc3ccccc3C2=O)cc(Cl)c1[O-] ZINC000000070551 563628833 /nfs/dbraw/zinc/62/88/33/563628833.db2.gz PSKPXAJORRTLOV-RIYZIHGNSA-N -1 1 318.781 4.384 40 30 DIEBMM COc1cccc(/C=N/[O-])c1OCc1cccc2ccccc21 ZINC000011887042 1054643843 /nfs/dbraw/zinc/64/38/43/1054643843.db2.gz AQVQHRZUAJDRMS-UDWIEESQSA-N -1 1 307.349 4.236 40 30 DIEBMM C/C(=N\c1cc(Cl)ccc1[O-])c1cc2ccccc2oc1=O ZINC000068601528 563495772 /nfs/dbraw/zinc/49/57/72/563495772.db2.gz PCIHWUJWPYVHCV-VXLYETTFSA-N -1 1 313.740 4.293 40 30 DIEBMM C=CCn1c(=S)[n-]nc1CSCc1ccc(Cl)cc1 ZINC000005817014 563590782 /nfs/dbraw/zinc/59/07/82/563590782.db2.gz WFRKLYRGWBWNSG-UHFFFAOYSA-N -1 1 311.863 4.213 40 30 DIEBMM C=CCn1c(COc2ccc(C(C)C)c(C)c2)n[n-]c1=S ZINC000041689970 183217647 /nfs/dbraw/zinc/21/76/47/183217647.db2.gz YFTCGZORQUQDNH-UHFFFAOYSA-N -1 1 303.431 4.138 40 30 DIEBMM O=[N+]([O-])c1ccc(Cl)c(/C=N\c2ccc(Cl)cc2[O-])c1 ZINC000409102185 257223053 /nfs/dbraw/zinc/22/30/53/257223053.db2.gz DAWWTONCEVBIAT-APSNUPSMSA-N -1 1 311.124 4.358 40 30 DIEBMM [O-]/N=C\c1ccc2oc(-c3cccc(Br)c3)nc2c1 ZINC000216838244 257230828 /nfs/dbraw/zinc/23/08/28/257230828.db2.gz BRHMXEFDNAKYEW-PXNMLYILSA-N -1 1 317.142 4.065 40 30 DIEBMM [O-]/N=C(/CC(O)(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000016924572 182064715 /nfs/dbraw/zinc/06/47/15/182064715.db2.gz QBVVFBCSKNKQBS-XDOYNYLZSA-N -1 1 317.388 4.191 40 30 DIEBMM CCN(CC)c1ccc(/C=N/c2cc(Cl)ccc2[O-])c(O)c1 ZINC000001513280 180870813 /nfs/dbraw/zinc/87/08/13/180870813.db2.gz NJPOZWSJAMPJIY-YBFXNURJSA-N -1 1 318.804 4.348 40 30 DIEBMM O=C(/C=C/c1ccc([O-])c(Br)c1)c1ccccc1 ZINC000016405478 182044039 /nfs/dbraw/zinc/04/40/39/182044039.db2.gz SHDGVCJTNDFUEQ-SOFGYWHQSA-N -1 1 303.155 4.051 40 30 DIEBMM CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Cl)c1[O-] ZINC000006958843 563596380 /nfs/dbraw/zinc/59/63/80/563596380.db2.gz DVMSAFHDPCGRQC-VCHYOVAHSA-N -1 1 305.761 4.204 40 30 DIEBMM CCc1cc(-c2ccc(/C=N/[O-])o2)cc(C)c1Br ZINC000045889505 183534608 /nfs/dbraw/zinc/53/46/08/183534608.db2.gz RJWIPHOJBBQFBS-LZYBPNLTSA-N -1 1 308.175 4.388 40 30 DIEBMM C=CCn1c(COc2cc(C)ccc2C(C)(C)C)n[n-]c1=S ZINC000026468948 519183661 /nfs/dbraw/zinc/18/36/61/519183661.db2.gz UIZGZKYDCHCBCY-UHFFFAOYSA-N -1 1 317.458 4.312 40 30 DIEBMM CCCCCCCCS(=O)(=O)[N-]c1cc(Cl)ccc1O ZINC000101460677 563557778 /nfs/dbraw/zinc/55/77/78/563557778.db2.gz SLWJJVVGGBWJFQ-UHFFFAOYSA-N -1 1 319.854 4.148 40 30 DIEBMM [O-]/N=C/c1ccc2oc(-c3ccccc3Br)nc2c1 ZINC000216828109 336386472 /nfs/dbraw/zinc/38/64/72/336386472.db2.gz NQAGHKVXGJCIHJ-LZYBPNLTSA-N -1 1 317.142 4.065 40 30 DIEBMM Cc1cc(C(=O)[O-])ccc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000000345509 563589442 /nfs/dbraw/zinc/58/94/42/563589442.db2.gz LCLSMAJKSPWHCE-CNHKJKLMSA-N -1 1 324.163 4.456 40 30 DIEBMM Cc1ccc(C(=O)/C=C/c2ccc([O-])c(Br)c2)cc1 ZINC000016405549 182044180 /nfs/dbraw/zinc/04/41/80/182044180.db2.gz WBHNZXCFUCGALA-XBXARRHUSA-N -1 1 317.182 4.359 40 30 DIEBMM O=C(Oc1ccc(/C=N/[O-])cc1)c1ccc(Cl)c(Cl)c1 ZINC000216777367 257230749 /nfs/dbraw/zinc/23/07/49/257230749.db2.gz KPFDRGNOMFEOGW-CAOOACKPSA-N -1 1 310.136 4.021 40 30 DIEBMM O=C(Oc1ccc(/C=N\[O-])cc1)c1ccc(Cl)cc1Cl ZINC000216781295 257230839 /nfs/dbraw/zinc/23/08/39/257230839.db2.gz LSNSSUYLCWYBLP-IUXPMGMMSA-N -1 1 310.136 4.021 40 30 DIEBMM CCCCCC(C=NNc1nc(C)cc(=O)[n-]1)=Cc1ccccc1 ZINC000017379129 519921046 /nfs/dbraw/zinc/92/10/46/519921046.db2.gz PJLHLMWDNLVTGO-XDJAMHPTSA-N -1 1 324.428 4.140 40 30 DIEBMM COc1cc(/C=N/c2ccccc2C)cc(Br)c1[O-] ZINC000008570808 563922457 /nfs/dbraw/zinc/92/24/57/563922457.db2.gz JVMAEDXNLPMHHE-RQZCQDPDSA-N -1 1 320.186 4.222 40 30 DIEBMM C=CC(C)(C)c1c2oc(=O)ccc2c([O-])c2c1OC(C)(C)C=C2 ZINC000003641076 181043723 /nfs/dbraw/zinc/04/37/23/181043723.db2.gz WYMMNGQSPNWCIK-UHFFFAOYSA-N -1 1 312.365 4.146 40 30 biogenic,in-vitro DIEBMM CCCCCC(C=NNc1nc(C)cc(=O)[n-]1)=Cc1ccccc1 ZINC000031667487 519921200 /nfs/dbraw/zinc/92/12/00/519921200.db2.gz PJLHLMWDNLVTGO-PDNDKIPHSA-N -1 1 324.428 4.140 40 30 DIEBMM CCOc1cc(/C=N/c2ccccc2)cc(Br)c1[O-] ZINC000006958616 563596119 /nfs/dbraw/zinc/59/61/19/563596119.db2.gz QXEMVNKZYFETGM-LICLKQGHSA-N -1 1 320.186 4.304 40 30 DIEBMM CC(C)C1=C([O-])C(=O)C2=C(C=C[C@H]3C(C)(C)CCC[C@]23C)C1=O ZINC000033368634 563885285 /nfs/dbraw/zinc/88/52/85/563885285.db2.gz UAZRHHCHUYOJQV-RBZFPXEDSA-N -1 1 314.425 4.305 40 30 biogenic,in-vitro DIEBMM N#Cc1c(=O)[n-]c(=S)[nH]c1-c1cccc(Oc2ccccc2)c1 ZINC000017055695 182073487 /nfs/dbraw/zinc/07/34/87/182073487.db2.gz ORTSPKVAXWADID-UHFFFAOYSA-N -1 1 321.361 4.176 40 30 DIEBMM O=[N+]([O-])c1cc(/C=N\c2ccc(Cl)cc2[O-])ccc1Cl ZINC000409071755 257223589 /nfs/dbraw/zinc/22/35/89/257223589.db2.gz LELKNQAFYFVMNU-APSNUPSMSA-N -1 1 311.124 4.358 40 30 DIEBMM CCCCCC(C=NNc1nc(C)cc(=O)[n-]1)=Cc1ccccc1 ZINC000031667491 519921135 /nfs/dbraw/zinc/92/11/35/519921135.db2.gz PJLHLMWDNLVTGO-FOQYTUSPSA-N -1 1 324.428 4.140 40 30 DIEBMM CCCCCOc1ccc(/C(Cc2ccccc2)=N/[O-])c(O)c1 ZINC000005418792 181241175 /nfs/dbraw/zinc/24/11/75/181241175.db2.gz YNQLMJVEBIYMDH-CZIZESTLSA-N -1 1 313.397 4.382 40 30 DIEBMM CCCCCCOc1ccc(Br)cc1/C=N\[O-] ZINC000103836892 1041243058 /nfs/dbraw/zinc/24/30/58/1041243058.db2.gz BKAJAPZFNGTZKI-GDNBJRDFSA-N -1 1 300.196 4.216 40 30 DIEBMM C=C(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)[O-] ZINC000013646795 563838974 /nfs/dbraw/zinc/83/89/74/563838974.db2.gz HFQRIKISCRTEMT-UHFFFAOYSA-N -1 1 300.741 4.221 40 30 in-vitro DIEBMM C=C(CC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)[O-] ZINC000031983702 563857723 /nfs/dbraw/zinc/85/77/23/563857723.db2.gz HJWLWNLAIBFKDO-UHFFFAOYSA-N -1 1 300.741 4.221 40 30 in-man DIEBMM COc1cc([N+](=O)[O-])ccc1/N=C\c1ccc2ccccc2c1[O-] ZINC000100248533 193797108 /nfs/dbraw/zinc/79/71/08/193797108.db2.gz OSXKIPLYPCLDKU-ODLFYWEKSA-N -1 1 322.320 4.213 40 30 DIEBMM [O-]c1cc(Cl)ccc1/N=C\c1ccc(N2CCCC2)cc1 ZINC000101749901 563634329 /nfs/dbraw/zinc/63/43/29/563634329.db2.gz WQINTCUWISYSQC-UNOMPAQXSA-N -1 1 300.789 4.396 40 30 DIEBMM O=C(C=C([O-])c1ccc(OCc2ccccc2)cc1)C(F)(F)F ZINC000103560353 563636427 /nfs/dbraw/zinc/63/64/27/563636427.db2.gz AMPMCCBIQDKOQE-YBEGLDIGSA-N -1 1 322.282 4.453 40 30 DIEBMM CCOc1ccc(/N=C/c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000006962137 563921792 /nfs/dbraw/zinc/92/17/92/563921792.db2.gz LFNMSQVCBZXBAK-VCHYOVAHSA-N -1 1 305.761 4.204 40 30 DIEBMM Cc1ccc(COc2ccc(Br)cc2/C=N\[O-])cc1 ZINC000013111956 563929405 /nfs/dbraw/zinc/92/94/05/563929405.db2.gz FQMYXPDAYYKMCF-MFOYZWKCSA-N -1 1 320.186 4.145 40 30 DIEBMM COc1cc([N+](=O)[O-])ccc1N=Cc1ccc2ccccc2c1[O-] ZINC000254385041 1053417307 /nfs/dbraw/zinc/41/73/07/1053417307.db2.gz OSXKIPLYPCLDKU-UHFFFAOYSA-N -1 1 322.320 4.213 40 30 DIEBMM