smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)NC[C@H]2C[NH2+]C[C@@H]2O)c(C)n1-c1ccccn1 ZINC000262379750 238173150 /nfs/dbraw/zinc/17/31/50/238173150.db2.gz WYOWWACLZWSTHZ-HIFRSBDPSA-N 1 0 314.389 0.799 10 10 DCCERO COc1cccc(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)c1O ZINC000093531282 193264887 /nfs/dbraw/zinc/26/48/87/193264887.db2.gz OHIQSXUVRFRJDY-NSHDSACASA-N 1 0 300.380 0.524 10 10 DCCERO COc1ccc(N2CCN(c3nc[nH+]c(NN)c3N)CC2)cc1 ZINC000040727807 536703584 /nfs/dbraw/zinc/70/35/84/536703584.db2.gz LFGODWHLQHZGBM-UHFFFAOYSA-N 1 0 315.381 0.680 10 10 DCCERO COc1cc(O)c(C[N@@H+]2CCN3CCOC[C@H]3C2)cc1OC ZINC000368283742 239155626 /nfs/dbraw/zinc/15/56/26/239155626.db2.gz KSOMAACJSYCSMP-CYBMUJFWSA-N 1 0 308.378 0.926 10 10 DCCERO CO[C@]1(C[NH2+]Cc2cc(F)ccc2O)CCS(=O)(=O)C1 ZINC000721252088 662775761 /nfs/dbraw/zinc/77/57/61/662775761.db2.gz AGTKEUAXFHCMQF-ZDUSSCGKSA-N 1 0 303.355 0.825 10 10 DCCERO C[C@H](O)CN1CCN(C(=O)/C=C\c2ccc(O)c(O)c2)CC1 ZINC000588529597 747409079 /nfs/dbraw/zinc/40/90/79/747409079.db2.gz PIELAQNBHHQTHG-FHMRSRPSSA-N 1 0 306.362 0.636 10 10 DCCERO O=C(NCCc1ccc(O)c(O)c1)c1[nH]nc2c1C[NH2+]CC2 ZINC000262769525 534457680 /nfs/dbraw/zinc/45/76/80/534457680.db2.gz IMYPABFSBDTIMP-UHFFFAOYSA-N 1 0 302.334 0.439 10 10 DCCERO Cc1cc(C(=O)NC[C@H]2C[NH2+]C[C@H]2O)c(C)n1-c1ccccn1 ZINC000262379751 238173243 /nfs/dbraw/zinc/17/32/43/238173243.db2.gz WYOWWACLZWSTHZ-UKRRQHHQSA-N 1 0 314.389 0.799 10 10 DCCERO COc1cc(C[N@@H+]2CC[C@@H](NS(C)(=O)=O)C2)c(O)cc1C ZINC000160211180 657515477 /nfs/dbraw/zinc/51/54/77/657515477.db2.gz BQBYTRGIKZMWIC-GFCCVEGCSA-N 1 0 314.407 0.833 10 10 DCCERO CC(=O)c1cc(Cl)cc(CN2CC[C@@](O)(C(N)=O)C2)c1O ZINC000285004968 415607383 /nfs/dbraw/zinc/60/73/83/415607383.db2.gz LSLKXFXYAQKPNY-AWEZNQCLSA-N 1 0 312.753 0.670 10 10 DCCERO COc1ccc(O)c(CNC(=O)c2[nH]nc3c2C[NH2+]CC3)c1 ZINC000188900494 237383914 /nfs/dbraw/zinc/38/39/14/237383914.db2.gz BUTPYRRNTAUUOA-UHFFFAOYSA-N 1 0 302.334 0.700 10 10 DCCERO CCOc1ccc(O)c(C[N@@H+]2CC[C@@H](NS(C)(=O)=O)C2)c1 ZINC000093531409 193264881 /nfs/dbraw/zinc/26/48/81/193264881.db2.gz YHERTQZBVOBDJJ-GFCCVEGCSA-N 1 0 314.407 0.914 10 10 DCCERO COc1ccc(O)c(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)c1 ZINC000180333802 524744172 /nfs/dbraw/zinc/74/41/72/524744172.db2.gz ZPILZHXBBNEBMM-NSHDSACASA-N 1 0 300.380 0.524 10 10 DCCERO CN(Cc1ccccc1O)S(=O)(=O)C[C@@H]1C[NH2+]CCO1 ZINC000722274028 660525998 /nfs/dbraw/zinc/52/59/98/660525998.db2.gz VCURKMLIPOZEFE-LBPRGKRZSA-N 1 0 300.380 0.142 10 10 DCCERO COc1ccc(O)c([C@@H](C)[NH2+]C[C@H](O)CN2CCOCC2)c1 ZINC000182427806 665809130 /nfs/dbraw/zinc/80/91/30/665809130.db2.gz RUDJEDOJCYWMNV-OLZOCXBDSA-N 1 0 310.394 0.745 10 10 DCCERO COc1ccc(O)c([C@H](C)[NH2+]C[C@H](O)CN2CCOCC2)c1 ZINC000182427787 659120283 /nfs/dbraw/zinc/12/02/83/659120283.db2.gz RUDJEDOJCYWMNV-STQMWFEESA-N 1 0 310.394 0.745 10 10 DCCERO COc1cc(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)c(O)cc1C ZINC000160211038 657514954 /nfs/dbraw/zinc/51/49/54/657514954.db2.gz BQBYTRGIKZMWIC-LBPRGKRZSA-N 1 0 314.407 0.833 10 10 DCCERO COc1cc(C)cc(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)c1O ZINC000164340137 664372928 /nfs/dbraw/zinc/37/29/28/664372928.db2.gz RBUDMEMGTYTDHJ-LBPRGKRZSA-N 1 0 314.407 0.833 10 10 DCCERO COc1ccc(O)c(C[N@@H+]2CC[C@@H](NS(C)(=O)=O)C2)c1 ZINC000180333823 524746150 /nfs/dbraw/zinc/74/61/50/524746150.db2.gz ZPILZHXBBNEBMM-LLVKDONJSA-N 1 0 300.380 0.524 10 10 DCCERO COc1ccc(O)c([C@H](C)[NH2+]C[C@@H](O)CN2CCOCC2)c1 ZINC000182427828 659120089 /nfs/dbraw/zinc/12/00/89/659120089.db2.gz RUDJEDOJCYWMNV-QWHCGFSZSA-N 1 0 310.394 0.745 10 10 DCCERO CCOc1ccc(O)c(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)c1 ZINC000093531408 193265642 /nfs/dbraw/zinc/26/56/42/193265642.db2.gz YHERTQZBVOBDJJ-LBPRGKRZSA-N 1 0 314.407 0.914 10 10 DCCERO O=C1c2cccc(O)c2C(=O)c2c(O)cc(C[NH2+]CCO)cc21 ZINC000006093802 181311948 /nfs/dbraw/zinc/31/19/48/181311948.db2.gz IWDADNGAROBMPB-UHFFFAOYSA-N 1 0 313.309 0.955 10 10 DCCERO COc1cccc(O)c1C[NH2+]CCCN1CCCS1(=O)=O ZINC000729684066 685321892 /nfs/dbraw/zinc/32/18/92/685321892.db2.gz IKHILZVSGGEKEY-UHFFFAOYSA-N 1 0 314.407 0.916 10 10 DCCERO COc1cccc(C[N@@H+]2CC[C@@H](NS(C)(=O)=O)C2)c1O ZINC000093531283 193265217 /nfs/dbraw/zinc/26/52/17/193265217.db2.gz OHIQSXUVRFRJDY-LLVKDONJSA-N 1 0 300.380 0.524 10 10 DCCERO COc1cc(I)cc([C@H]([NH3+])CO)c1O ZINC000072199831 191075228 /nfs/dbraw/zinc/07/52/28/191075228.db2.gz PGDGCNSQNGTBAL-SSDOTTSWSA-N 1 0 309.103 0.998 10 10 DCCERO CN(C)c1ccc(CN(C)C(=O)C[N@@H+]2C[C@H](O)C[C@@H]2CO)cc1 ZINC000179184079 396223747 /nfs/dbraw/zinc/22/37/47/396223747.db2.gz KIGYHLAVMYKYKO-HZPDHXFCSA-N 1 0 321.421 0.139 10 10 DCCERO CCOc1cccc(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)c1O ZINC000093531045 193265474 /nfs/dbraw/zinc/26/54/74/193265474.db2.gz DAQJZIJRFLLMDN-LBPRGKRZSA-N 1 0 314.407 0.914 10 10 DCCERO Cc1cc(C(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)c(C)n1-c1ccccn1 ZINC000262379753 238172975 /nfs/dbraw/zinc/17/29/75/238172975.db2.gz WYOWWACLZWSTHZ-ZFWWWQNUSA-N 1 0 314.389 0.799 10 10 DCCERO CCOc1cccc(C[N@@H+]2CC[C@@H](NS(C)(=O)=O)C2)c1O ZINC000093531046 193265647 /nfs/dbraw/zinc/26/56/47/193265647.db2.gz DAQJZIJRFLLMDN-GFCCVEGCSA-N 1 0 314.407 0.914 10 10 DCCERO COc1ccc(O)c(C[NH2+]C(C)(C)CNS(C)(=O)=O)c1 ZINC000708360197 667442654 /nfs/dbraw/zinc/44/26/54/667442654.db2.gz DPOUZXRVHWSHTF-UHFFFAOYSA-N 1 0 302.396 0.818 10 10 DCCERO COc1ccc(N2CCN(C(=O)C[N@H+](C)[C@@H](C)CO)CC2)cc1 ZINC000118955914 395865718 /nfs/dbraw/zinc/86/57/18/395865718.db2.gz CDVCRIRNIMTJNS-AWEZNQCLSA-N 1 0 321.421 0.656 10 10 DCCERO CN(C)c1ccc(CN(C)C(=O)C[N@@H+]2C[C@@H](O)C[C@@H]2CO)cc1 ZINC000179184090 396223763 /nfs/dbraw/zinc/22/37/63/396223763.db2.gz KIGYHLAVMYKYKO-CVEARBPZSA-N 1 0 321.421 0.139 10 10 DCCERO COc1cc(C)cc(C[N@@H+]2CC[C@@H](NS(C)(=O)=O)C2)c1O ZINC000164340278 664372753 /nfs/dbraw/zinc/37/27/53/664372753.db2.gz RBUDMEMGTYTDHJ-GFCCVEGCSA-N 1 0 314.407 0.833 10 10 DCCERO CN(C(=O)c1cn(C)nc1[C@@H]1CCC[NH2+]C1)c1ccn(C)n1 ZINC000333639336 546087614 /nfs/dbraw/zinc/08/76/14/546087614.db2.gz WZGOPALNGMFAHB-LLVKDONJSA-N 1 0 302.382 0.897 10 10 DCCERO COc1ccc(O)c([C@H](C)[NH2+]CC2CN(S(C)(=O)=O)C2)c1 ZINC000187821118 661231231 /nfs/dbraw/zinc/23/12/31/661231231.db2.gz ZGZDNIQNDWPMPK-JTQLQIEISA-N 1 0 314.407 0.943 10 10 DCCERO CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)C=[N+]=N)cc1 ZINC000096451459 395753787 /nfs/dbraw/zinc/75/37/87/395753787.db2.gz UWJFKNLOGDKRBU-MRVPVSSYSA-O 1 0 311.343 0.191 10 10 DCCERO COc1ccc(N2CCC[N@@H+]([C@H]3CC(=O)N(C)C3=O)CC2)cc1 ZINC000128786948 415901280 /nfs/dbraw/zinc/90/12/80/415901280.db2.gz UNWVJVWAFLAHGS-HNNXBMFYSA-N 1 0 317.389 0.965 10 10 DCCERO CN(C(=O)c1cn(C)nc1[C@H]1CCC[NH2+]C1)c1ccn(C)n1 ZINC000333639350 546087655 /nfs/dbraw/zinc/08/76/55/546087655.db2.gz WZGOPALNGMFAHB-NSHDSACASA-N 1 0 302.382 0.897 10 10 DCCERO CC(=O)c1cc(Cl)cc(CN2CC[C@](O)(C(N)=O)C2)c1O ZINC000285004974 415604727 /nfs/dbraw/zinc/60/47/27/415604727.db2.gz LSLKXFXYAQKPNY-CQSZACIVSA-N 1 0 312.753 0.670 10 10 DCCERO CN(Cc1ccccc1O)S(=O)(=O)C[C@H]1C[NH2+]CCO1 ZINC000722274026 660526027 /nfs/dbraw/zinc/52/60/27/660526027.db2.gz VCURKMLIPOZEFE-GFCCVEGCSA-N 1 0 300.380 0.142 10 10 DCCERO CC(=O)c1cc(F)cc(CN2CC[N@@H+]3C[C@H](O)C[C@H]3C2)c1O ZINC000405284493 774157201 /nfs/dbraw/zinc/15/72/01/774157201.db2.gz VIZMOPJJQIZRIZ-UONOGXRCSA-N 1 0 308.353 0.985 10 10 DCCERO COc1ccc(O)c([C@@H](C)[NH2+]C[C@@H](O)CN2CCOCC2)c1 ZINC000182427842 665808603 /nfs/dbraw/zinc/80/86/03/665808603.db2.gz RUDJEDOJCYWMNV-CHWSQXEVSA-N 1 0 310.394 0.745 10 10 DCCERO CO[C@@]1(C[NH2+]Cc2cc(F)ccc2O)CCS(=O)(=O)C1 ZINC000721252076 662775820 /nfs/dbraw/zinc/77/58/20/662775820.db2.gz AGTKEUAXFHCMQF-CYBMUJFWSA-N 1 0 303.355 0.825 10 10 DCCERO C[C@H](C(=O)N(C)CC(=O)NC1CC1)[N@H+](C)Cc1ccccc1O ZINC000109773712 670969861 /nfs/dbraw/zinc/96/98/61/670969861.db2.gz TZCCKPVPKJRWQH-GFCCVEGCSA-N 1 0 319.405 0.950 10 10 DCCERO N=[N+]=CC(=O)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000096361010 395752865 /nfs/dbraw/zinc/75/28/65/395752865.db2.gz IZGDBAVRXMUPFQ-UHFFFAOYSA-N 1 0 313.315 0.532 10 10 DCCERO CCOC(=O)C(=[N+]=N)C(=O)CN1C(=O)c2ccccc2C1=O ZINC000096024102 415571961 /nfs/dbraw/zinc/57/19/61/415571961.db2.gz SRGIYTFJNZQBRP-UHFFFAOYSA-N 1 0 302.266 0.095 10 10 DCCERO CN(C)c1ccc(CN(C)C(=O)CN2CCNC(=O)CC2)cc1 ZINC000125655572 415866313 /nfs/dbraw/zinc/86/63/13/415866313.db2.gz VTZMNZRCAPVCEV-UHFFFAOYSA-N 1 0 318.421 0.533 10 10 DCCERO C[C@@H](C(=O)N(C)CC(=O)NC1CC1)[N@H+](C)Cc1ccccc1O ZINC000109773710 670970063 /nfs/dbraw/zinc/97/00/63/670970063.db2.gz TZCCKPVPKJRWQH-LBPRGKRZSA-N 1 0 319.405 0.950 10 10 DCCERO CC(=O)N1CCN(CC[NH2+]Cc2ccc3c(c2)CCO3)CC1 ZINC000078822201 1174268445 /nfs/dbraw/zinc/26/84/45/1174268445.db2.gz FKPMXGWCFFMHAS-UHFFFAOYSA-N 1 0 303.406 0.875 10 10 DCCERO COc1cc(I)cc([C@@H]([NH3+])CO)c1O ZINC000072199832 191075050 /nfs/dbraw/zinc/07/50/50/191075050.db2.gz PGDGCNSQNGTBAL-ZETCQYMHSA-N 1 0 309.103 0.998 10 10 DCCERO COc1cccc(C[NH2+]CCCN2CCCS2(=O)=O)c1O ZINC000729684474 685322571 /nfs/dbraw/zinc/32/25/71/685322571.db2.gz UXRKVDCAWQMIIY-UHFFFAOYSA-N 1 0 314.407 0.916 10 10 DCCERO COc1cc(O)c(CN2CC[N@H+](CCO)[C@@H](C)C2)cc1OC ZINC000190237525 670399883 /nfs/dbraw/zinc/39/98/83/670399883.db2.gz DNMKWNPIPPNZDZ-LBPRGKRZSA-N 1 0 310.394 0.908 10 10 DCCERO COc1cccc(C[NH2+]C(C)(C)CNS(C)(=O)=O)c1O ZINC000708361240 667442869 /nfs/dbraw/zinc/44/28/69/667442869.db2.gz KIBGOXMQICJOAX-UHFFFAOYSA-N 1 0 302.396 0.818 10 10 DCCERO C[C@H](C(=O)C=[N+]=N)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000096450763 395753696 /nfs/dbraw/zinc/75/36/96/395753696.db2.gz XBLLRDGPQIBFQB-MRVPVSSYSA-N 1 0 313.315 0.483 10 10 DCCERO C[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)CC[NH2+]1 ZINC000262820431 396184751 /nfs/dbraw/zinc/18/47/51/396184751.db2.gz WTQHBJGVPBJVDY-SECBINFHSA-N 1 0 313.379 0.198 10 10 DCCERO COc1cc(O)c(CN2CC[N@H+](CCO)[C@H](C)C2)cc1OC ZINC000190237508 670399900 /nfs/dbraw/zinc/39/99/00/670399900.db2.gz DNMKWNPIPPNZDZ-GFCCVEGCSA-N 1 0 310.394 0.908 10 10 DCCERO C[NH+](C)C[C@@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CCO1 ZINC000181093832 521849058 /nfs/dbraw/zinc/84/90/58/521849058.db2.gz IYCVLJJZSHYKRK-DIECRNLCSA-N 1 0 306.362 0.900 10 10 DCCERO C[NH+](C)C[C@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CCO1 ZINC000181093850 521879033 /nfs/dbraw/zinc/87/90/33/521879033.db2.gz IYCVLJJZSHYKRK-BPJJOFIESA-N 1 0 306.362 0.900 10 10 DCCERO Cc1cc(C(=O)NC[C@@H]2C[NH2+]C[C@H]2O)c(C)n1-c1ccccn1 ZINC000262379749 238172875 /nfs/dbraw/zinc/17/28/75/238172875.db2.gz WYOWWACLZWSTHZ-DZGCQCFKSA-N 1 0 314.389 0.799 10 10 DCCERO COc1ccc(O)c([C@@H](C)[NH2+]CC2CN(S(C)(=O)=O)C2)c1 ZINC000187821144 669954075 /nfs/dbraw/zinc/95/40/75/669954075.db2.gz ZGZDNIQNDWPMPK-SNVBAGLBSA-N 1 0 314.407 0.943 10 10 DCCERO COc1ccc(N2CCC[N@@H+]([C@@H]3CC(=O)N(C)C3=O)CC2)cc1 ZINC000128787159 415901787 /nfs/dbraw/zinc/90/17/87/415901787.db2.gz UNWVJVWAFLAHGS-OAHLLOKOSA-N 1 0 317.389 0.965 10 10 DCCERO