smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(CN(CC[NH3+])CCO)c1O ZINC000841059325 587940476 /nfs/dbraw/zinc/94/04/76/587940476.db2.gz PTSYLQMYGIEWCP-UHFFFAOYSA-N 2 0 224.304 0.454 20 10 BCCDRP Oc1ccccc1C[NH2+]C[C@H]1C[NH2+]CCCO1 ZINC000841085665 587946064 /nfs/dbraw/zinc/94/60/64/587946064.db2.gz JOIWJTCGTKQTRF-GFCCVEGCSA-N 2 0 236.315 0.860 20 10 BCCDRP [NH3+]CCCOCC[NH2+]Cc1cc(F)ccc1O ZINC000863483808 589293192 /nfs/dbraw/zinc/29/31/92/589293192.db2.gz DMVUXZMYYFISRR-UHFFFAOYSA-N 2 0 242.294 0.986 20 10 BCCDRP [NH3+]C[C@@H]1C[N@H+](Cc2ccccc2O)CCCO1 ZINC000313359594 711717716 /nfs/dbraw/zinc/71/77/16/711717716.db2.gz RTVBBDSSZUHRBX-GFCCVEGCSA-N 2 0 236.315 0.942 20 10 BCCDRP Cc1cc(CNC(C[NH3+])C[NH3+])ccc1N(C)C ZINC000923356345 644373373 /nfs/dbraw/zinc/37/33/73/644373373.db2.gz LHSIHEUHEAEKTN-UHFFFAOYSA-N 2 0 236.363 0.437 20 10 BCCDRP C[C@@H](CC[NH3+])[NH2+]Cc1cc2c(cc1O)OCO2 ZINC000841050067 584124797 /nfs/dbraw/zinc/12/47/97/584124797.db2.gz FDFDKERRVCQCHW-QMMMGPOBSA-N 2 0 238.287 0.948 20 10 BCCDRP C[NH2+]CCC[NH2+]Cc1cc2c(cc1O)OCO2 ZINC000841041433 587938491 /nfs/dbraw/zinc/93/84/91/587938491.db2.gz GCCIJLSJVBUORQ-UHFFFAOYSA-N 2 0 238.287 0.820 20 10 BCCDRP Cc1cc(O)c(CN(CC[NH3+])CCO)cc1C ZINC000841059737 587940803 /nfs/dbraw/zinc/94/08/03/587940803.db2.gz WJELARPUQUBDDV-UHFFFAOYSA-N 2 0 238.331 0.762 20 10 BCCDRP C[N@@H+](Cc1cc(Cl)ccc1O)C[C@H](O)C[NH3+] ZINC000841093039 587946442 /nfs/dbraw/zinc/94/64/42/587946442.db2.gz PTZCJNANZXZFGE-SNVBAGLBSA-N 2 0 244.722 0.797 20 10 BCCDRP CN(C)c1ccc([C@@H]([NH3+])CN[C@@H]2CC[NH2+]C2)cc1 ZINC000841041390 587938384 /nfs/dbraw/zinc/93/83/84/587938384.db2.gz HYLZOIWDMPWOEK-OCCSQVGLSA-N 2 0 248.374 0.704 20 10 BCCDRP [NH3+]CCOCCN1CCCc2cc(C[NH3+])ccc21 ZINC000843350362 588102728 /nfs/dbraw/zinc/10/27/28/588102728.db2.gz NWTBTFDHIPWDCQ-UHFFFAOYSA-N 2 0 249.358 0.873 20 10 BCCDRP Cc1ccc(O)c(C[NH2+]CCN2CC[NH2+]CC2)c1 ZINC000083381510 643444132 /nfs/dbraw/zinc/44/41/32/643444132.db2.gz VWBBTXWACKDWFD-UHFFFAOYSA-N 2 0 249.358 0.695 20 10 BCCDRP [NH3+]CCN1CCCc2cc(C[NH3+])ccc21 ZINC000390488739 711120302 /nfs/dbraw/zinc/12/03/02/711120302.db2.gz PPKBEFCAGUYUOT-UHFFFAOYSA-N 2 0 205.305 0.857 20 10 BCCDRP C[NH2+]CCNCc1c(O)cccc1OC ZINC000841034943 587937241 /nfs/dbraw/zinc/93/72/41/587937241.db2.gz HQDSYFBXILWNQQ-UHFFFAOYSA-N 2 0 210.277 0.710 20 10 BCCDRP C[N@H+](CCN1CC[NH2+]CC1)Cc1ccccc1O ZINC000071148816 643104228 /nfs/dbraw/zinc/10/42/28/643104228.db2.gz LVQSWAXQJVFING-UHFFFAOYSA-N 2 0 249.358 0.729 20 10 BCCDRP [NH3+]CCCOCC[NH2+]Cc1ccccc1O ZINC000863483967 589293169 /nfs/dbraw/zinc/29/31/69/589293169.db2.gz FXVYEDZWYZGLSX-UHFFFAOYSA-N 2 0 224.304 0.847 20 10 BCCDRP COc1cccc(O)c1C[NH2+]C1CC([NH3+])C1 ZINC000906509272 638181488 /nfs/dbraw/zinc/18/14/88/638181488.db2.gz DZGKCNSMCVNVKQ-UHFFFAOYSA-N 2 0 222.288 0.980 20 10 BCCDRP CN(C)c1ccc([C@H]([NH3+])CN[C@@H]2CC[NH2+]C2)cc1 ZINC000841041391 587938746 /nfs/dbraw/zinc/93/87/46/587938746.db2.gz HYLZOIWDMPWOEK-TZMCWYRMSA-N 2 0 248.374 0.704 20 10 BCCDRP COc1ccc(O)c(C[NH2+]C2CC([NH3+])C2)c1 ZINC000906510169 638183525 /nfs/dbraw/zinc/18/35/25/638183525.db2.gz PDUMNKQASYFLLQ-UHFFFAOYSA-N 2 0 222.288 0.980 20 10 BCCDRP C[C@@H]([NH2+]CCN1CC[NH2+]CC1)c1ccccc1O ZINC000817943606 586846442 /nfs/dbraw/zinc/84/64/42/586846442.db2.gz PMIPYEMJXADEFZ-GFCCVEGCSA-N 2 0 249.358 0.948 20 10 BCCDRP Oc1ccccc1C[NH2+]CCCN1CC[NH2+]CC1 ZINC000841029286 587935936 /nfs/dbraw/zinc/93/59/36/587935936.db2.gz LUUIGUXTZBPNGA-UHFFFAOYSA-N 2 0 249.358 0.777 20 10 BCCDRP C[C@@H](C[NH3+])C[NH2+]Cc1cc2c(cc1O)OCO2 ZINC000841048133 587939264 /nfs/dbraw/zinc/93/92/64/587939264.db2.gz HBKDVTHXZOBWNY-QMMMGPOBSA-N 2 0 238.287 0.805 20 10 BCCDRP Oc1ccccc1C[NH2+]C[C@@H]1C[NH2+]CCCO1 ZINC000841085666 587946054 /nfs/dbraw/zinc/94/60/54/587946054.db2.gz JOIWJTCGTKQTRF-LBPRGKRZSA-N 2 0 236.315 0.860 20 10 BCCDRP Cc1cc(O)c(C[N@H+](C)C[C@H](O)C[NH3+])cc1C ZINC000841091662 587946187 /nfs/dbraw/zinc/94/61/87/587946187.db2.gz CNLBYRZHBGDJRU-GFCCVEGCSA-N 2 0 238.331 0.760 20 10 BCCDRP CN(C)c1ccc(C[N@H+](C)C[C@@H](O)C[NH3+])cc1 ZINC000841094616 587946663 /nfs/dbraw/zinc/94/66/63/587946663.db2.gz ZIAWHSJRBIRYMK-ZDUSSCGKSA-N 2 0 237.347 0.504 20 10 BCCDRP CN(C)c1ccc(C[N@H+](C)C[C@H](O)C[NH3+])cc1 ZINC000841094615 587946681 /nfs/dbraw/zinc/94/66/81/587946681.db2.gz ZIAWHSJRBIRYMK-CYBMUJFWSA-N 2 0 237.347 0.504 20 10 BCCDRP C[NH2+]C[C@@](C)(O)C[N@H+](C)Cc1ccccc1O ZINC000846217826 588260648 /nfs/dbraw/zinc/26/06/48/588260648.db2.gz DGFVLTCBMMZBDL-CYBMUJFWSA-N 2 0 238.331 0.794 20 10 BCCDRP COc1cccc(C[NH2+]CC2([NH3+])CC2)c1O ZINC000904450265 637417233 /nfs/dbraw/zinc/41/72/33/637417233.db2.gz QKCHAEZWRBGTJM-UHFFFAOYSA-N 2 0 222.288 0.982 20 10 BCCDRP COc1cccc(O)c1C[NH2+][C@H]1C[C@H]([NH3+])C1 ZINC000906507827 638178403 /nfs/dbraw/zinc/17/84/03/638178403.db2.gz DZGKCNSMCVNVKQ-KYZUINATSA-N 2 0 222.288 0.980 20 10 BCCDRP C[C@H]([NH2+]CCN1CC[NH2+]CC1)c1ccccc1O ZINC000817943607 586846048 /nfs/dbraw/zinc/84/60/48/586846048.db2.gz PMIPYEMJXADEFZ-LBPRGKRZSA-N 2 0 249.358 0.948 20 10 BCCDRP CN(C)c1ccc([C@H]([NH3+])CN[C@H]2CC[NH2+]C2)cc1 ZINC000841041388 587938334 /nfs/dbraw/zinc/93/83/34/587938334.db2.gz HYLZOIWDMPWOEK-GXTWGEPZSA-N 2 0 248.374 0.704 20 10 BCCDRP C[C@H](C[NH3+])C[NH2+]Cc1cc2c(cc1O)OCO2 ZINC000841048131 587939175 /nfs/dbraw/zinc/93/91/75/587939175.db2.gz HBKDVTHXZOBWNY-MRVPVSSYSA-N 2 0 238.287 0.805 20 10 BCCDRP C[N@@H+](Cc1cc(Cl)ccc1O)C[C@@H](O)C[NH3+] ZINC000841093034 587946257 /nfs/dbraw/zinc/94/62/57/587946257.db2.gz PTZCJNANZXZFGE-JTQLQIEISA-N 2 0 244.722 0.797 20 10 BCCDRP Cc1cccc(C[NH2+]CCN2CC[NH2+]CC2)c1O ZINC000083381509 643444029 /nfs/dbraw/zinc/44/40/29/643444029.db2.gz CIEYDADWWWLEPT-UHFFFAOYSA-N 2 0 249.358 0.695 20 10 BCCDRP [NH3+]C1(C[NH2+]Cc2ccccc2O)CCOCC1 ZINC000863482043 589292410 /nfs/dbraw/zinc/29/24/10/589292410.db2.gz QJHCCEOOLVXYNZ-UHFFFAOYSA-N 2 0 236.315 0.990 20 10 BCCDRP [NH3+]C[C@H]1C[N@H+](Cc2ccccc2O)CCCO1 ZINC000313359596 711717567 /nfs/dbraw/zinc/71/75/67/711717567.db2.gz RTVBBDSSZUHRBX-LBPRGKRZSA-N 2 0 236.315 0.942 20 10 BCCDRP C[NH+]1CCN(c2ccc(CNC(N)=[NH2+])cc2)CC1 ZINC000887323965 592480646 /nfs/dbraw/zinc/48/06/46/592480646.db2.gz NNVQWDYGYDIFQR-UHFFFAOYSA-N 2 0 247.346 0.421 20 10 BCCDRP COc1ccc(O)c(C[NH2+][C@H]2C[C@H]([NH3+])C2)c1 ZINC000906517759 638187978 /nfs/dbraw/zinc/18/79/78/638187978.db2.gz PDUMNKQASYFLLQ-MGCOHNPYSA-N 2 0 222.288 0.980 20 10 BCCDRP C[N@H+](Cc1ccccc1O)[C@H]1C[C@H]([NH3+])C[C@@H]1O ZINC000923305352 644339555 /nfs/dbraw/zinc/33/95/55/644339555.db2.gz AAJKGYZOQOMHEE-GVXVVHGQSA-N 2 0 236.315 0.675 20 10 BCCDRP [NH3+]CCN(CCO)Cc1cc(F)ccc1O ZINC000841058490 587940949 /nfs/dbraw/zinc/94/09/49/587940949.db2.gz HTLFTDRNPGCONM-UHFFFAOYSA-N 2 0 228.267 0.284 20 10 BCCDRP Oc1ccccc1C[NH2+][C@@H]1[C@H]2C[NH2+]C[C@H]21 ZINC000841078452 587944926 /nfs/dbraw/zinc/94/49/26/587944926.db2.gz RJHKILLSWPYXNL-IAZYJMLFSA-N 2 0 204.273 0.700 20 10 BCCDRP Cc1cc(O)c(C[N@H+](C)C[C@@H](O)C[NH3+])cc1C ZINC000841091663 587946455 /nfs/dbraw/zinc/94/64/55/587946455.db2.gz CNLBYRZHBGDJRU-LBPRGKRZSA-N 2 0 238.331 0.760 20 10 BCCDRP Oc1ccccc1C[NH2+]CCN1CC[NH2+]CC1 ZINC000083362616 643439989 /nfs/dbraw/zinc/43/99/89/643439989.db2.gz HSQBJGLQMIRHFW-UHFFFAOYSA-N 2 0 235.331 0.387 20 10 BCCDRP C[NH2+]CCNCc1ccc(N2CCOCC2)cc1 ZINC000841034834 587936994 /nfs/dbraw/zinc/93/69/94/587936994.db2.gz FWSRKZRNJHXQSV-UHFFFAOYSA-N 2 0 249.358 0.832 20 10 BCCDRP CN(C)c1ccc([C@@H]([NH3+])CN[C@H]2CC[NH2+]C2)cc1 ZINC000841041389 587938374 /nfs/dbraw/zinc/93/83/74/587938374.db2.gz HYLZOIWDMPWOEK-JSGCOSHPSA-N 2 0 248.374 0.704 20 10 BCCDRP [NH3+]CCN(CCO)Cc1cc(Cl)ccc1O ZINC000841059215 587940898 /nfs/dbraw/zinc/94/08/98/587940898.db2.gz NJNJJFLICJPKPO-UHFFFAOYSA-N 2 0 244.722 0.799 20 10 BCCDRP CCN(CC[NH3+])Cc1cc2c(cc1O)OCO2 ZINC000863645190 589306716 /nfs/dbraw/zinc/30/67/16/589306716.db2.gz RAWCQCNAGFZFBK-UHFFFAOYSA-N 2 0 238.287 0.902 20 10 BCCDRP [NH3+][C@H]1C[C@H]([NH2+]Cc2cc3c(cc2O)OCO3)C1 ZINC000906508037 638179249 /nfs/dbraw/zinc/17/92/49/638179249.db2.gz IMYGFQFFTPFBJU-KYZUINATSA-N 2 0 236.271 0.700 20 10 BCCDRP C[C@H](CC[NH3+])[NH2+]Cc1cc2c(cc1O)OCO2 ZINC000841050066 584124780 /nfs/dbraw/zinc/12/47/80/584124780.db2.gz FDFDKERRVCQCHW-MRVPVSSYSA-N 2 0 238.287 0.948 20 10 BCCDRP C[NH2+]C[C@](C)(O)C[N@H+](C)Cc1ccccc1O ZINC000846217827 588260726 /nfs/dbraw/zinc/26/07/26/588260726.db2.gz DGFVLTCBMMZBDL-ZDUSSCGKSA-N 2 0 238.331 0.794 20 10 BCCDRP C[NH2+]CCNCc1cc(OC)ccc1O ZINC000841035338 587937159 /nfs/dbraw/zinc/93/71/59/587937159.db2.gz IMSVHXDFGKDZCS-UHFFFAOYSA-N 2 0 210.277 0.710 20 10 BCCDRP C[N@H+](CCC[NH3+])Cc1cc2c(cc1O)OCO2 ZINC000843050628 588076942 /nfs/dbraw/zinc/07/69/42/588076942.db2.gz MTHAONXYUVCZSO-UHFFFAOYSA-N 2 0 238.287 0.902 20 10 BCCDRP COc1cccc(C[NH2+][C@H]2C[C@H]([NH3+])C2)c1O ZINC000906508648 638181517 /nfs/dbraw/zinc/18/15/17/638181517.db2.gz SLENXHUEGODSGU-MGCOHNPYSA-N 2 0 222.288 0.980 20 10 BCCDRP COc1cccc(C[NH2+]C2CC([NH3+])C2)c1O ZINC000906510724 638183589 /nfs/dbraw/zinc/18/35/89/638183589.db2.gz SLENXHUEGODSGU-UHFFFAOYSA-N 2 0 222.288 0.980 20 10 BCCDRP