smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCc1nc2ncc3c(ccn(CC[NH+]4CCOCC4)c3=O)n2n1 ZINC000072465768 203229350 /nfs/dbraw/zinc/22/93/50/203229350.db2.gz OHTCPWVLGWDPDL-UHFFFAOYSA-N 1 2 344.375 -0.082 10 0 EBAELO O=C(NCC[NH+]1CCOCC1)n1c2ccccc2n(CCO)c1=O ZINC000071924171 376158968 /nfs/dbraw/zinc/15/89/68/376158968.db2.gz JNMCCHGPGBWRRD-UHFFFAOYSA-N 1 2 334.376 -0.315 10 0 EBAELO CC(C)NS(=O)(=O)[C@@H]1CC[N@H+](CCN2CCCS2(=O)=O)C1 ZINC000407950966 376269600 /nfs/dbraw/zinc/26/96/00/376269600.db2.gz SXWISUWTEJCAQT-GFCCVEGCSA-N 1 2 339.483 -0.576 10 0 EBAELO CC(C)NS(=O)(=O)[C@@H]1CC[N@@H+](CCN2CCCS2(=O)=O)C1 ZINC000407950966 376269607 /nfs/dbraw/zinc/26/96/07/376269607.db2.gz SXWISUWTEJCAQT-GFCCVEGCSA-N 1 2 339.483 -0.576 10 0 EBAELO CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CC[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000408024039 376285305 /nfs/dbraw/zinc/28/53/05/376285305.db2.gz XIEZBKKWRJLVCK-AVGNSLFASA-N 1 2 333.454 -0.508 10 0 EBAELO CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000408024039 376285310 /nfs/dbraw/zinc/28/53/10/376285310.db2.gz XIEZBKKWRJLVCK-AVGNSLFASA-N 1 2 333.454 -0.508 10 0 EBAELO Cn1c(=O)cc(C[N@@H+]2CCOC[C@@H]2[C@H]2CCCC[C@H]2O)n(C)c1=O ZINC000408043005 376295871 /nfs/dbraw/zinc/29/58/71/376295871.db2.gz IUJYLSXWQUZLBC-RBSFLKMASA-N 1 2 337.420 -0.164 10 0 EBAELO Cn1c(=O)cc(C[N@H+]2CCOC[C@@H]2[C@H]2CCCC[C@H]2O)n(C)c1=O ZINC000408043005 376295875 /nfs/dbraw/zinc/29/58/75/376295875.db2.gz IUJYLSXWQUZLBC-RBSFLKMASA-N 1 2 337.420 -0.164 10 0 EBAELO COC(=O)C(C)(C)CS(=O)(=O)N1CC[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000408180647 376405441 /nfs/dbraw/zinc/40/54/41/376405441.db2.gz UIXUJBKZKYJJCA-NWDGAFQWSA-N 1 2 334.438 -0.080 10 0 EBAELO COC(=O)C(C)(C)CS(=O)(=O)N1CC[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000408180647 376405451 /nfs/dbraw/zinc/40/54/51/376405451.db2.gz UIXUJBKZKYJJCA-NWDGAFQWSA-N 1 2 334.438 -0.080 10 0 EBAELO C[C@@H]1CN(C(=O)NCC[N@@H+]2CCOCC2(C)C)C[C@@H](C(N)=O)O1 ZINC000408276665 376820767 /nfs/dbraw/zinc/82/07/67/376820767.db2.gz KTRHEPLWHQMHJE-NEPJUHHUSA-N 1 2 328.413 -0.619 10 0 EBAELO C[C@@H]1CN(C(=O)NCC[N@H+]2CCOCC2(C)C)C[C@@H](C(N)=O)O1 ZINC000408276665 376820774 /nfs/dbraw/zinc/82/07/74/376820774.db2.gz KTRHEPLWHQMHJE-NEPJUHHUSA-N 1 2 328.413 -0.619 10 0 EBAELO C[NH+](C)[C@H]1CCN(S(=O)(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)C1 ZINC000408415791 376898145 /nfs/dbraw/zinc/89/81/45/376898145.db2.gz PSNRCIVMEPKWNB-QMMMGPOBSA-N 1 2 339.377 -0.239 10 0 EBAELO C[N@@H+]1CCO[C@H](CNC(=O)N2CCC(CS(N)(=O)=O)CC2)C1 ZINC000408432330 376911907 /nfs/dbraw/zinc/91/19/07/376911907.db2.gz FVBAYEPJLYYBMB-GFCCVEGCSA-N 1 2 334.442 -0.973 10 0 EBAELO C[N@H+]1CCO[C@H](CNC(=O)N2CCC(CS(N)(=O)=O)CC2)C1 ZINC000408432330 376911913 /nfs/dbraw/zinc/91/19/13/376911913.db2.gz FVBAYEPJLYYBMB-GFCCVEGCSA-N 1 2 334.442 -0.973 10 0 EBAELO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)N2C[C@@H](C)OC[C@H]2C)CC1 ZINC000408435389 376913584 /nfs/dbraw/zinc/91/35/84/376913584.db2.gz WUNFFTRUXPQBRC-MGPQQGTHSA-N 1 2 335.470 -0.271 10 0 EBAELO CCCC[N@@H+]1CCOC[C@H]1C(=O)N1CCC[C@]2(C1)NC(=O)NC2=O ZINC000364402002 377157669 /nfs/dbraw/zinc/15/76/69/377157669.db2.gz WTKYFMRKRKOZJI-BLLLJJGKSA-N 1 2 338.408 -0.312 10 0 EBAELO CCCC[N@H+]1CCOC[C@H]1C(=O)N1CCC[C@]2(C1)NC(=O)NC2=O ZINC000364402002 377157682 /nfs/dbraw/zinc/15/76/82/377157682.db2.gz WTKYFMRKRKOZJI-BLLLJJGKSA-N 1 2 338.408 -0.312 10 0 EBAELO C[N@@H+]1CCO[C@H](CNC(=O)N2CCOC[C@@H]2[C@H]2CCC[C@H]2O)C1 ZINC000332772248 377316014 /nfs/dbraw/zinc/31/60/14/377316014.db2.gz MJDUVKCRZPBRMM-KBUPBQIOSA-N 1 2 327.425 -0.112 10 0 EBAELO C[N@H+]1CCO[C@H](CNC(=O)N2CCOC[C@@H]2[C@H]2CCC[C@H]2O)C1 ZINC000332772248 377316018 /nfs/dbraw/zinc/31/60/18/377316018.db2.gz MJDUVKCRZPBRMM-KBUPBQIOSA-N 1 2 327.425 -0.112 10 0 EBAELO CC[C@H]1C(=O)NCCN1C(=O)c1cnn(CC[NH+]2CCOCC2)c1 ZINC000365444677 378532545 /nfs/dbraw/zinc/53/25/45/378532545.db2.gz BWTGGGVFJKQNNT-AWEZNQCLSA-N 1 2 335.408 -0.434 10 0 EBAELO CCCC[N@@H+]1CCOC[C@H]1C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000373230337 379169467 /nfs/dbraw/zinc/16/94/67/379169467.db2.gz PXLSBLONSXVOQU-KBPBESRZSA-N 1 2 347.481 -0.020 10 0 EBAELO CCCC[N@H+]1CCOC[C@H]1C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000373230337 379169478 /nfs/dbraw/zinc/16/94/78/379169478.db2.gz PXLSBLONSXVOQU-KBPBESRZSA-N 1 2 347.481 -0.020 10 0 EBAELO CCCC[N@@H+]1CCOC[C@@H]1C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000373230338 379170783 /nfs/dbraw/zinc/17/07/83/379170783.db2.gz PXLSBLONSXVOQU-UONOGXRCSA-N 1 2 347.481 -0.020 10 0 EBAELO CCCC[N@H+]1CCOC[C@@H]1C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000373230338 379170790 /nfs/dbraw/zinc/17/07/90/379170790.db2.gz PXLSBLONSXVOQU-UONOGXRCSA-N 1 2 347.481 -0.020 10 0 EBAELO C[C@H](C(=O)N1CCOCC1)N1CC[NH+](CCN2CCCC2=O)CC1 ZINC000068848634 379899786 /nfs/dbraw/zinc/89/97/86/379899786.db2.gz VZOBXAPYZMOJFK-OAHLLOKOSA-N 1 2 338.452 -0.526 10 0 EBAELO C[C@H](C(=O)N1CCOCC1)[NH+]1CCN(CCN2CCCC2=O)CC1 ZINC000068848634 379899792 /nfs/dbraw/zinc/89/97/92/379899792.db2.gz VZOBXAPYZMOJFK-OAHLLOKOSA-N 1 2 338.452 -0.526 10 0 EBAELO CN1CC[N@H+](C[C@H](O)CN2C(=O)c3ccccc3C2=O)[C@@H](CO)C1 ZINC000639869655 380616315 /nfs/dbraw/zinc/61/63/15/380616315.db2.gz RRXDYEVYRJPDPV-OLZOCXBDSA-N 1 2 333.388 -0.748 10 0 EBAELO CN1CC[N@@H+](C[C@H](O)CN2C(=O)c3ccccc3C2=O)[C@@H](CO)C1 ZINC000639869655 380616323 /nfs/dbraw/zinc/61/63/23/380616323.db2.gz RRXDYEVYRJPDPV-OLZOCXBDSA-N 1 2 333.388 -0.748 10 0 EBAELO NC(=O)[C@H]1CCCN(C(=O)C[NH+]2CCN(c3ncccn3)CC2)C1 ZINC000032774712 381181578 /nfs/dbraw/zinc/18/15/78/381181578.db2.gz YZJBIWJLKNWNAV-ZDUSSCGKSA-N 1 2 332.408 -0.678 10 0 EBAELO CCS(=O)(=O)NCC[N@@H+]1CCCN(Cc2cnn(C)c2)CC1 ZINC000109329151 381253356 /nfs/dbraw/zinc/25/33/56/381253356.db2.gz IVZXXAQWAKALNN-UHFFFAOYSA-N 1 2 329.470 -0.133 10 0 EBAELO CCS(=O)(=O)NCC[N@H+]1CCCN(Cc2cnn(C)c2)CC1 ZINC000109329151 381253363 /nfs/dbraw/zinc/25/33/63/381253363.db2.gz IVZXXAQWAKALNN-UHFFFAOYSA-N 1 2 329.470 -0.133 10 0 EBAELO C[C@H](C(=O)NC[C@H]1C[N@H+](C)CCO1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000332744446 381265935 /nfs/dbraw/zinc/26/59/35/381265935.db2.gz ZDZAUPLPOUDDIH-RQJABVFESA-N 1 2 337.420 -0.003 10 0 EBAELO C[C@H](C(=O)NC[C@H]1C[N@@H+](C)CCO1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000332744446 381265948 /nfs/dbraw/zinc/26/59/48/381265948.db2.gz ZDZAUPLPOUDDIH-RQJABVFESA-N 1 2 337.420 -0.003 10 0 EBAELO O=C(NC[C@@H](O)C[NH+]1CCOCC1)[C@H]1CCCN1c1nccs1 ZINC000248896708 381612363 /nfs/dbraw/zinc/61/23/63/381612363.db2.gz LDAWYMKSTLYQHN-CHWSQXEVSA-N 1 2 340.449 -0.079 10 0 EBAELO CCC(=O)N1CSC[C@H]1C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000332764444 545844502 /nfs/dbraw/zinc/84/45/02/545844502.db2.gz HMZVFGGTBKGHFN-RYUDHWBXSA-N 1 2 331.438 -0.893 10 0 EBAELO C[C@@H]1COC[C@H](C)N1C(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000329519178 155228395 /nfs/dbraw/zinc/22/83/95/155228395.db2.gz NXCRYYNURPRLQU-QLFBSQMISA-N 1 2 339.436 -0.197 10 0 EBAELO C[C@@H]1COC[C@H](C)N1C(=O)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000329519182 155228786 /nfs/dbraw/zinc/22/87/86/155228786.db2.gz NXCRYYNURPRLQU-ZNMIVQPWSA-N 1 2 339.436 -0.197 10 0 EBAELO C[C@@H]1CN(S(=O)(=O)N2CC[C@H]([NH+]3CCOCC3)C2)C[C@H](C)O1 ZINC000329556675 155229934 /nfs/dbraw/zinc/22/99/34/155229934.db2.gz BTRMDKSRQMMCTK-MJBXVCDLSA-N 1 2 333.454 -0.253 10 0 EBAELO O=C([C@@H]1OC[C@@H]2COCC[C@H]12)N(CCO)CC[NH+]1CCOCC1 ZINC000329568458 155231614 /nfs/dbraw/zinc/23/16/14/155231614.db2.gz LNLDNDUNCQQHOH-SOUVJXGZSA-N 1 2 328.409 -0.809 10 0 EBAELO COc1ccc(C[N@@H+]2CCN3C(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]3C2)cc1 ZINC000014732766 286306003 /nfs/dbraw/zinc/30/60/03/286306003.db2.gz QGGFQIRMYXIRRF-VNQPRFMTSA-N 1 2 345.399 -0.317 10 0 EBAELO COc1ccc(C[N@H+]2CCN3C(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]3C2)cc1 ZINC000014732766 286306004 /nfs/dbraw/zinc/30/60/04/286306004.db2.gz QGGFQIRMYXIRRF-VNQPRFMTSA-N 1 2 345.399 -0.317 10 0 EBAELO O=C(C[NH+]1CCN(c2ccccn2)CC1)N[C@@H]1CCc2ncnn2C1 ZINC000173549648 154101360 /nfs/dbraw/zinc/10/13/60/154101360.db2.gz SSNPFEFDZAJJPH-CQSZACIVSA-N 1 2 341.419 -0.074 10 0 EBAELO CCCC[C@@H](NC(=O)NCC)C(=O)NC[C@@H]1C[NH+]2CCN1CC2 ZINC000178644470 154118690 /nfs/dbraw/zinc/11/86/90/154118690.db2.gz JYCSWKNOKVRZBL-ZIAGYGMSSA-N 1 2 325.457 -0.020 10 0 EBAELO O=C(NC[C@H]1C[N@@H+](C2CC2)CCO1)[C@@H]1CC(=O)N(c2cn[nH]c2)C1 ZINC000178240018 154118815 /nfs/dbraw/zinc/11/88/15/154118815.db2.gz TWQFVRVOWFRBCW-RISCZKNCSA-N 1 2 333.392 -0.258 10 0 EBAELO O=C(NC[C@H]1C[N@H+](C2CC2)CCO1)[C@@H]1CC(=O)N(c2cn[nH]c2)C1 ZINC000178240018 154118817 /nfs/dbraw/zinc/11/88/17/154118817.db2.gz TWQFVRVOWFRBCW-RISCZKNCSA-N 1 2 333.392 -0.258 10 0 EBAELO O=C(NC[C@@H]1C[NH+]2CCN1CC2)[C@@H]1CC[C@H](C(F)(F)F)NC1=O ZINC000178733046 154120872 /nfs/dbraw/zinc/12/08/72/154120872.db2.gz RBPKFTFRGHKVHP-OUAUKWLOSA-N 1 2 334.342 -0.441 10 0 EBAELO CN1CCc2ccc(NC(=O)C(=O)NC[C@@H]3C[NH+]4CCN3CC4)cc21 ZINC000180744568 154128174 /nfs/dbraw/zinc/12/81/74/154128174.db2.gz AYLHSZOKJBVSEJ-OAHLLOKOSA-N 1 2 343.431 -0.267 10 0 EBAELO Cc1cc(N2CC[NH+](CC(=O)N3CCC[C@@H](C(N)=O)C3)CC2)n[nH]1 ZINC000187242226 154147294 /nfs/dbraw/zinc/14/72/94/154147294.db2.gz MECASXPRWSTRCX-CYBMUJFWSA-N 1 2 334.424 -0.436 10 0 EBAELO C[C@H]1CCCCN1C(=O)C[NH+]1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000194865361 154163838 /nfs/dbraw/zinc/16/38/38/154163838.db2.gz UDPSUMXBRAIECJ-UONOGXRCSA-N 1 2 336.436 -0.332 10 0 EBAELO CC(C)N1CCO[C@H](C[NH+]2CCN([C@H](C)c3nnnn3C)CC2)C1 ZINC000248865222 154192455 /nfs/dbraw/zinc/19/24/55/154192455.db2.gz ASVKVXNLYVHGER-HUUCEWRRSA-N 1 2 337.472 -0.002 10 0 EBAELO Cc1oc(S(N)(=O)=O)cc1C(=O)N1C[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000355505245 157006405 /nfs/dbraw/zinc/00/64/05/157006405.db2.gz GIVWEJWFHKPGTI-GHMZBOCLSA-N 1 2 329.378 -0.610 10 0 EBAELO Cc1oc(S(N)(=O)=O)cc1C(=O)N1C[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000355505245 157006408 /nfs/dbraw/zinc/00/64/08/157006408.db2.gz GIVWEJWFHKPGTI-GHMZBOCLSA-N 1 2 329.378 -0.610 10 0 EBAELO C[C@H](C(=O)N1CCCC[C@@H]1CNS(C)(=O)=O)[NH+]1CCOCC1 ZINC000408000613 419132184 /nfs/dbraw/zinc/13/21/84/419132184.db2.gz FBQDCRPMHQWFGI-CHWSQXEVSA-N 1 2 333.454 -0.363 10 0 EBAELO Cn1cc(S(=O)(=O)NC[C@H]2CCn3cc[nH+]c3C2)cc1C(N)=O ZINC000583615503 419150068 /nfs/dbraw/zinc/15/00/68/419150068.db2.gz XCGHCFPBBOXQGD-JTQLQIEISA-N 1 2 337.405 -0.139 10 0 EBAELO O=C([C@@H]1CC(=O)N(c2cn[nH]c2)C1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000178289795 419778679 /nfs/dbraw/zinc/77/86/79/419778679.db2.gz TWTHLHMAEXJNPM-CHWSQXEVSA-N 1 2 333.392 -0.304 10 0 EBAELO C[C@H](C(=O)N1CCOCC1)N1CC[NH+]([C@H](C)C(=O)N(C)C)CC1 ZINC000069250851 420933671 /nfs/dbraw/zinc/93/36/71/420933671.db2.gz QIOYURJOLDMYBT-ZIAGYGMSSA-N 1 2 326.441 -0.672 10 0 EBAELO C[C@H](C(=O)N(C)C)N1CC[NH+]([C@H](C)C(=O)N2CCOCC2)CC1 ZINC000069250851 420933675 /nfs/dbraw/zinc/93/36/75/420933675.db2.gz QIOYURJOLDMYBT-ZIAGYGMSSA-N 1 2 326.441 -0.672 10 0 EBAELO C[C@H](C(=O)N(C)C)[NH+]1CCN([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000069250849 420934067 /nfs/dbraw/zinc/93/40/67/420934067.db2.gz QIOYURJOLDMYBT-KGLIPLIRSA-N 1 2 326.441 -0.672 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