smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc2[nH+]cc(CSC[C@@H](C)O)n21 ZINC000026716648 179231734 /nfs/dbraw/zinc/23/17/34/179231734.db2.gz KXPRDIURWPGDOT-SNVBAGLBSA-N 1 2 236.340 2.257 1 0 BEAFLO c1cn(Cc2cnc(-c3ccccc3)cn2)c[nH+]1 ZINC000096282880 183380688 /nfs/dbraw/zinc/38/06/88/183380688.db2.gz AKEIBXIEPQMVKJ-UHFFFAOYSA-N 1 2 236.278 2.388 1 0 BEAFLO O[C@H](CCc1ccc(F)cc1)Cn1cc[nH+]c1 ZINC000028648020 183219558 /nfs/dbraw/zinc/21/95/58/183219558.db2.gz BZYHKPKFRMNVPH-CYBMUJFWSA-N 1 2 234.274 2.016 1 0 BEAFLO Cc1[nH+]cn2c1Cn1nccc1-c1ccccc1-2 ZINC000045300934 180289828 /nfs/dbraw/zinc/28/98/28/180289828.db2.gz BKGDQBJGYREIHW-UHFFFAOYSA-N 1 2 236.278 2.406 1 0 BEAFLO c1[nH+]cn2c1Cc1cncnc1-c1ccccc1-2 ZINC000045261805 183440820 /nfs/dbraw/zinc/44/08/20/183440820.db2.gz APBBKQVVTLIZLG-UHFFFAOYSA-N 1 2 234.262 2.234 1 0 BEAFLO Cc1cccc2c1[C@@H](O)[C@@H](Cn1cc[nH+]c1)S2 ZINC000013775814 179221953 /nfs/dbraw/zinc/22/19/53/179221953.db2.gz PWYWWIDNUIKADU-YPMHNXCESA-N 1 2 246.335 2.399 1 0 BEAFLO c1ccc2c(c1)CC[C@@H]1[C@@H]2[NH+]=C2SCCN21 ZINC000028768117 183444581 /nfs/dbraw/zinc/44/45/81/183444581.db2.gz JKOXYKRKFOMZGF-VXGBXAGGSA-N 1 2 230.336 2.461 1 0 BEAFLO C[N@@H+]1CCO[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000027189489 173105308 /nfs/dbraw/zinc/10/53/08/173105308.db2.gz VWJKGTFOQGCXGH-TZMCWYRMSA-N 1 2 228.295 2.096 1 0 BEAFLO C[N@H+]1CCO[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000027189489 173105311 /nfs/dbraw/zinc/10/53/11/173105311.db2.gz VWJKGTFOQGCXGH-TZMCWYRMSA-N 1 2 228.295 2.096 1 0 BEAFLO COc1ccc(/C(C)=C/C[NH+]2CCOCC2)cc1 ZINC000073195998 175045500 /nfs/dbraw/zinc/04/55/00/175045500.db2.gz PHUGNYXLIROJBI-NTUHNPAUSA-N 1 2 247.338 2.431 1 0 BEAFLO C[C@H]1Cc2ccccc2C(=O)[C@@H]1n1cc[nH+]c1 ZINC000027330551 177389492 /nfs/dbraw/zinc/38/94/92/177389492.db2.gz GULVRXGPQLYDGX-GXFFZTMASA-N 1 2 226.279 2.499 1 0 BEAFLO Cc1[nH+]cn2c1cnnc2Nc1cccs1 ZINC000029406432 180289860 /nfs/dbraw/zinc/28/98/60/180289860.db2.gz WIHUHVHGWLUHRL-UHFFFAOYSA-N 1 2 231.284 2.238 1 0 BEAFLO OCc1ccccc1-c1ccc2[nH+]ccn2c1 ZINC000061896099 188302609 /nfs/dbraw/zinc/30/26/09/188302609.db2.gz BDXKEEMKAHJPIN-UHFFFAOYSA-N 1 2 224.263 2.494 3 0 BEAFLO COc1ccc(OCCCc2c[nH]c[nH+]2)cc1 ZINC000013814524 175172502 /nfs/dbraw/zinc/17/25/02/175172502.db2.gz DEZXFTGWFMDRDA-UHFFFAOYSA-N 1 2 232.283 2.430 1 0 in-vivo BEAFLO COc1ccc(OCCCc2c[nH+]c[nH]2)cc1 ZINC000013814524 175172505 /nfs/dbraw/zinc/17/25/05/175172505.db2.gz DEZXFTGWFMDRDA-UHFFFAOYSA-N 1 2 232.283 2.430 1 0 in-vivo BEAFLO Cc1cccc2[nH+]cc(CSC[C@H](C)O)n21 ZINC000026716652 179231845 /nfs/dbraw/zinc/23/18/45/179231845.db2.gz KXPRDIURWPGDOT-JTQLQIEISA-N 1 2 236.340 2.257 1 0 BEAFLO O[C@@H]1CCC[C@H]2c3ccc[nH+]c3CC[C@@H]12 ZINC000169340670 183199128 /nfs/dbraw/zinc/19/91/28/183199128.db2.gz IREZDVNAXQWVTB-UFGOTCBOSA-N 1 2 203.285 2.272 1 0 BEAFLO O[C@@H]1CCC[N@@H+]2CCc3c4ccccc4[nH]c3[C@H]12 ZINC000015973894 183194202 /nfs/dbraw/zinc/19/42/02/183194202.db2.gz HLJQECPHBQOBCB-HIFRSBDPSA-N 1 2 242.322 2.222 3 0 BEAFLO O[C@@H]1CCC[N@H+]2CCc3c4ccccc4[nH]c3[C@H]12 ZINC000015973894 183194204 /nfs/dbraw/zinc/19/42/04/183194204.db2.gz HLJQECPHBQOBCB-HIFRSBDPSA-N 1 2 242.322 2.222 3 0 BEAFLO O[C@@H]1CCC[C@@H]2c3ccc[nH+]c3CC[C@H]12 ZINC000026271210 183195845 /nfs/dbraw/zinc/19/58/45/183195845.db2.gz IREZDVNAXQWVTB-SUZMYJTESA-N 1 2 203.285 2.272 1 0 BEAFLO c1cn(Cc2ccc(-c3ccccc3)nn2)c[nH+]1 ZINC000096282881 183379809 /nfs/dbraw/zinc/37/98/09/183379809.db2.gz WHEQGRNZXYQYLX-UHFFFAOYSA-N 1 2 236.278 2.388 1 0 BEAFLO [NH2+]=C1N[C@@H](c2ccco2)Nc2c(F)ccc(F)c21 ZINC000013493544 181338829 /nfs/dbraw/zinc/33/88/29/181338829.db2.gz CEFKRUHXJVFJLI-LBPRGKRZSA-N 1 2 249.220 2.387 1 0 BEAFLO O[C@@H]1CCC[C@H]2c3ccc[nH+]c3CC[C@H]12 ZINC000026271199 183198920 /nfs/dbraw/zinc/19/89/20/183198920.db2.gz IREZDVNAXQWVTB-XHVZSJERSA-N 1 2 203.285 2.272 1 0 BEAFLO O[C@@H]1CC[C@H]2CCc3[nH+]cccc3[C@@H]2C1 ZINC000026272690 183204230 /nfs/dbraw/zinc/20/42/30/183204230.db2.gz IBCCJGHDALNDQW-HOSYDEDBSA-N 1 2 203.285 2.272 1 0 BEAFLO CC1(C)C=C(N2CCCC2=O)c2c[nH+]ccc2O1 ZINC000026834523 167881910 /nfs/dbraw/zinc/88/19/10/167881910.db2.gz SWHCVIFKLHVGSC-UHFFFAOYSA-N 1 2 244.294 2.216 1 0 BEAFLO COc1cccc(/C(C)=C/C[NH+]2CCOCC2)c1 ZINC000073163924 175239931 /nfs/dbraw/zinc/23/99/31/175239931.db2.gz DLHVMPGCAJYANW-AWNIVKPZSA-N 1 2 247.338 2.431 1 0 BEAFLO O=c1ccc2cc(/C=C/n3cc[nH+]c3)ccc2[nH]1 ZINC000000595909 183001392 /nfs/dbraw/zinc/00/13/92/183001392.db2.gz ULTZJAJIZBBKSG-FNORWQNLSA-N 1 2 237.262 2.353 1 0 in-vivo BEAFLO COc1ccc2c(c1)c1c(n2C)C[N@@H+](C)CC1 ZINC000014723586 175219112 /nfs/dbraw/zinc/21/91/12/175219112.db2.gz PPHSZOCDZFXNPQ-UHFFFAOYSA-N 1 2 230.311 2.175 1 0 BEAFLO COc1ccc2c(c1)c1c(n2C)C[N@H+](C)CC1 ZINC000014723586 175219114 /nfs/dbraw/zinc/21/91/14/175219114.db2.gz PPHSZOCDZFXNPQ-UHFFFAOYSA-N 1 2 230.311 2.175 1 0 BEAFLO COc1cccc(N(Cc2c[nH+]c[nH]2)C(C)C)n1 ZINC000095558629 175275609 /nfs/dbraw/zinc/27/56/09/175275609.db2.gz HXJNMJJXCIYGOW-UHFFFAOYSA-N 1 2 246.314 2.228 1 0 BEAFLO COc1cccc(N(Cc2c[nH]c[nH+]2)C(C)C)n1 ZINC000095558629 175275610 /nfs/dbraw/zinc/27/56/10/175275610.db2.gz HXJNMJJXCIYGOW-UHFFFAOYSA-N 1 2 246.314 2.228 1 0 BEAFLO Cc1[nH+]ccc2c3ccc(OCCO)cc3[nH]c21 ZINC000013587091 180209180 /nfs/dbraw/zinc/20/91/80/180209180.db2.gz ANFGSACSROQTSO-UHFFFAOYSA-N 1 2 242.278 2.396 1 0 BEAFLO O[C@H]1CCC[C@@H]2c3ccc[nH+]c3CC[C@H]12 ZINC000026271216 183237173 /nfs/dbraw/zinc/23/71/73/183237173.db2.gz IREZDVNAXQWVTB-CDMKHQONSA-N 1 2 203.285 2.272 1 0 BEAFLO CCn1c2ccncc2nc1-c1ccc[nH+]c1N ZINC000028465374 172131176 /nfs/dbraw/zinc/13/11/76/172131176.db2.gz BZUWBOMXTDPIEI-UHFFFAOYSA-N 1 2 239.282 2.095 1 0 BEAFLO Cc1[nH+]c2c(c3ccccc3n2C)c(N)c1CO ZINC000029568442 180068449 /nfs/dbraw/zinc/06/84/49/180068449.db2.gz HDONXRPVBDHBPI-UHFFFAOYSA-N 1 2 241.294 2.109 1 0 BEAFLO O[C@@H](CCc1ccc(F)cc1)Cn1cc[nH+]c1 ZINC000028648018 183173995 /nfs/dbraw/zinc/17/39/95/183173995.db2.gz BZYHKPKFRMNVPH-ZDUSSCGKSA-N 1 2 234.274 2.016 1 0 BEAFLO O[C@H]1CC[C@@H]2CCc3[nH+]cccc3[C@@H]2C1 ZINC000026272684 183242507 /nfs/dbraw/zinc/24/25/07/183242507.db2.gz IBCCJGHDALNDQW-JFGNBEQYSA-N 1 2 203.285 2.272 1 0 BEAFLO O[C@H]1CCC[C@@H]2c3ccc[nH+]c3CC[C@@H]12 ZINC000040676880 183237098 /nfs/dbraw/zinc/23/70/98/183237098.db2.gz IREZDVNAXQWVTB-XWIASGKRSA-N 1 2 203.285 2.272 1 0 BEAFLO [NH3+][C@H]1Nc2ccccc2CN1c1ccccc1 ZINC000026823973 132333735 /nfs/dbraw/zinc/33/37/35/132333735.db2.gz XQLSOQYTDJFXEF-AWEZNQCLSA-N 1 2 225.295 2.361 1 0 BEAFLO COc1ccc2c(c1)CC[C@H](n1cc[nH+]c1)C2=O ZINC000027407162 175209687 /nfs/dbraw/zinc/20/96/87/175209687.db2.gz SNMZTDCRYVMSKU-ZDUSSCGKSA-N 1 2 242.278 2.262 1 0 BEAFLO COc1ccc2c(c1)CC[C@@H](n1cc[nH+]c1)C2=O ZINC000027407167 175210006 /nfs/dbraw/zinc/21/00/06/175210006.db2.gz SNMZTDCRYVMSKU-CYBMUJFWSA-N 1 2 242.278 2.262 1 0 BEAFLO [NH2+]=C1N[C@H](c2ccco2)Nc2c(F)ccc(F)c21 ZINC000013493545 181339311 /nfs/dbraw/zinc/33/93/11/181339311.db2.gz CEFKRUHXJVFJLI-GFCCVEGCSA-N 1 2 249.220 2.387 1 0 BEAFLO O=C1C(c2ccccc2)Sc2cncc[n+]21 ZINC000029413282 183253486 /nfs/dbraw/zinc/25/34/86/183253486.db2.gz ZPGUOQCLGXMJFY-UHFFFAOYSA-O 1 2 229.284 2.254 1 0 BEAFLO CC[N@@H+]1CCO[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000027191887 170004431 /nfs/dbraw/zinc/00/44/31/170004431.db2.gz ILMWHLYQRWFIJV-UKRRQHHQSA-N 1 2 242.322 2.486 1 0 BEAFLO CC[N@H+]1CCO[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000027191887 170004432 /nfs/dbraw/zinc/00/44/32/170004432.db2.gz ILMWHLYQRWFIJV-UKRRQHHQSA-N 1 2 242.322 2.486 1 0 BEAFLO C[C@H](c1ccc2c(c1)CCC(=O)N2)n1cc[nH+]c1 ZINC000013449925 177035225 /nfs/dbraw/zinc/03/52/25/177035225.db2.gz WNWZXVNOFHHNDG-SNVBAGLBSA-N 1 2 241.294 2.377 1 0 BEAFLO Cc1cnccc1Cn1cc[nH+]c1[C@@H]1CCOC1 ZINC000071575724 643157228 /nfs/dbraw/zinc/15/72/28/643157228.db2.gz TWTBHONUHCBVID-CYBMUJFWSA-N 1 2 243.310 2.139 1 0 BEAFLO O[C@@H]1CCC[C@@H]2c3ccc[nH+]c3CC[C@@H]12 ZINC000058541605 183195614 /nfs/dbraw/zinc/19/56/14/183195614.db2.gz IREZDVNAXQWVTB-IRUJWGPZSA-N 1 2 203.285 2.272 1 0 BEAFLO [NH3+][C@@H]1Nc2ccccc2CN1c1ccccc1 ZINC000026823968 132333680 /nfs/dbraw/zinc/33/36/80/132333680.db2.gz XQLSOQYTDJFXEF-CQSZACIVSA-N 1 2 225.295 2.361 1 0 BEAFLO COc1ccc(CCN([NH3+])CC(C)C)cc1 ZINC000064485603 175090246 /nfs/dbraw/zinc/09/02/46/175090246.db2.gz OSCSOCYOPLCFBM-UHFFFAOYSA-N 1 2 222.332 2.069 1 0 BEAFLO O[C@H]1CC[C@H]2CCc3[nH+]cccc3[C@@H]2C1 ZINC000026272695 183242452 /nfs/dbraw/zinc/24/24/52/183242452.db2.gz IBCCJGHDALNDQW-JBLDHEPKSA-N 1 2 203.285 2.272 1 0 BEAFLO CCCOc1nsnc1C1=CCC[N@H+](C)C1 ZINC000001548132 169328785 /nfs/dbraw/zinc/32/87/85/169328785.db2.gz VGRPVZDIAOGCMM-UHFFFAOYSA-N 1 2 239.344 2.046 1 0 BEAFLO CCCOc1nsnc1C1=CCC[N@@H+](C)C1 ZINC000001548132 169328786 /nfs/dbraw/zinc/32/87/86/169328786.db2.gz VGRPVZDIAOGCMM-UHFFFAOYSA-N 1 2 239.344 2.046 1 0 BEAFLO c1[nH]cc(CC2CCN(c3cccnc3)CC2)[nH+]1 ZINC000053297145 132362979 /nfs/dbraw/zinc/36/29/79/132362979.db2.gz HJMOJAYWRPHDES-UHFFFAOYSA-N 1 2 242.326 2.264 1 0 BEAFLO c1[nH]c(CC2CCN(c3cccnc3)CC2)c[nH+]1 ZINC000053297145 132362980 /nfs/dbraw/zinc/36/29/80/132362980.db2.gz HJMOJAYWRPHDES-UHFFFAOYSA-N 1 2 242.326 2.264 1 0 BEAFLO C[C@@H](c1ccc2c(c1)CCC(=O)N2)n1cc[nH+]c1 ZINC000013449921 176017186 /nfs/dbraw/zinc/01/71/86/176017186.db2.gz WNWZXVNOFHHNDG-JTQLQIEISA-N 1 2 241.294 2.377 1 0 BEAFLO C[C@@H]1Cc2ccccc2C(=O)[C@@H]1n1cc[nH+]c1 ZINC000027330548 176451185 /nfs/dbraw/zinc/45/11/85/176451185.db2.gz GULVRXGPQLYDGX-ZWNOBZJWSA-N 1 2 226.279 2.499 1 0 BEAFLO C[C@H]1Cc2ccccc2C(=O)[C@H]1n1cc[nH+]c1 ZINC000027330556 177389969 /nfs/dbraw/zinc/38/99/69/177389969.db2.gz GULVRXGPQLYDGX-GWCFXTLKSA-N 1 2 226.279 2.499 1 0 BEAFLO Cc1cnccc1Cn1cc[nH+]c1[C@H]1CCOC1 ZINC000071575726 643455914 /nfs/dbraw/zinc/45/59/14/643455914.db2.gz TWTBHONUHCBVID-ZDUSSCGKSA-N 1 2 243.310 2.139 1 0 BEAFLO O[C@@H]1CC[C@@H]2CCc3[nH+]cccc3[C@@H]2C1 ZINC000026272678 183203385 /nfs/dbraw/zinc/20/33/85/183203385.db2.gz IBCCJGHDALNDQW-CKYFFXLPSA-N 1 2 203.285 2.272 1 0 BEAFLO CCCn1nc(C)c2c1C1=N[C@@H](C)CN1C(C)=[NH+]2 ZINC000100926638 169624453 /nfs/dbraw/zinc/62/44/53/169624453.db2.gz CKUBZOXMAUYEPM-QMMMGPOBSA-N 1 2 245.330 2.116 1 0 BEAFLO