smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]c2ccc(C#N)cc2c1CCNC(=O)[C@@]12C[NH2+]C[C@@H]1C[N@@H+](C)C2 ZINC000067713968 205385612 /nfs/dbraw/zinc/38/56/12/205385612.db2.gz PSCHKDSUUPUHSU-FOIQADDNSA-N 2 0 351.454 1.158 50 30 FDEARP C#CCOc1c(C[NH+]2CCC3(CC2)C[N@H+](C)CCN3C)cccc1OC ZINC000067947901 205039496 /nfs/dbraw/zinc/03/94/96/205039496.db2.gz UTHINBUWAXJJRD-UHFFFAOYSA-N 2 0 357.498 1.919 50 30 FDEARP C[C@@H]1C[NH+](C(C)(C)C#CC#CC(C)(C)[N@H+]2CC[C@H](O)[C@@H](C)C2)CC[C@H]1O ZINC000248237996 206127652 /nfs/dbraw/zinc/12/76/52/206127652.db2.gz CWZZDRLMJRGFCW-FGYAAKKASA-N 2 0 360.542 1.956 50 30 FDEARP C=CC[N@@H+](C)Cc1cc(OC)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000095499048 525082162 /nfs/dbraw/zinc/08/21/62/525082162.db2.gz AGNQKOXPIKPXTB-SFHVURJKSA-N 2 0 364.486 1.509 50 30 FDEARP CC(C)(C)C[N@@H+]1CC[C@H](C2CCN(C(=O)CN3CC(=O)[O+]=N3)CC2)C1 ZINC000020327144 518847826 /nfs/dbraw/zinc/84/78/26/518847826.db2.gz SMMBZOWSSSTGIA-HNNXBMFYSA-O 2 0 351.471 1.274 50 30 FDEARP C[NH+](C)CCCNC(=O)C(F)(F)C(F)(F)C(=O)NCCC[NH+](C)C ZINC000055071882 523743078 /nfs/dbraw/zinc/74/30/78/523743078.db2.gz FJHBWRBOTSLDJN-UHFFFAOYSA-N 2 0 358.380 1.233 50 30 FDEARP C[C@@H]1C[NH+](C(C)(C)C#CC#CC(C)(C)[N@H+]2CC[C@H](O)[C@H](C)C2)CC[C@@H]1O ZINC000004753524 518311062 /nfs/dbraw/zinc/31/10/62/518311062.db2.gz CWZZDRLMJRGFCW-ZRNYENFQSA-N 2 0 360.542 1.956 50 30 FDEARP C=CC[NH2+]Cc1ccc(OC[C@H](O)C[NH+]2CCSCC2)c(OC)c1 ZINC000012759257 518631826 /nfs/dbraw/zinc/63/18/26/518631826.db2.gz ABNQESJVJKXMCY-MRXNPFEDSA-N 2 0 352.500 1.759 50 30 FDEARP C=CC[NH2+]Cc1ccc(OC[C@@H](O)C[NH+]2CCC(O)CC2)c(OC)c1 ZINC000014968421 518953567 /nfs/dbraw/zinc/95/35/67/518953567.db2.gz DSYIABUOZLLSES-KRWDZBQOSA-N 2 0 350.459 1.167 50 30 FDEARP C=CC[NH2+]Cc1cc(OC)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000011879409 670608890 /nfs/dbraw/zinc/60/88/90/670608890.db2.gz BIJCCQFPVOZBGY-KRWDZBQOSA-N 2 0 350.459 1.167 50 30 FDEARP C=CC[NH2+]Cc1ccc(OC[C@@H](O)C[NH+]2CCSCC2)c(OC)c1 ZINC000012759254 518631953 /nfs/dbraw/zinc/63/19/53/518631953.db2.gz ABNQESJVJKXMCY-INIZCTEOSA-N 2 0 352.500 1.759 50 30 FDEARP O=C(CN1CC(=O)[O+]=N1)N1CC[C@@]2(C1)CCC[N@H+](CC1CCCCC1)C2 ZINC000019739625 211250413 /nfs/dbraw/zinc/25/04/13/211250413.db2.gz LILSVHRXWTZFSP-IBGZPJMESA-O 2 0 363.482 1.563 50 30 FDEARP C=CC[N@@H+](C)Cc1cc(OC)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000095499047 210085921 /nfs/dbraw/zinc/08/59/21/210085921.db2.gz AGNQKOXPIKPXTB-GOSISDBHSA-N 2 0 364.486 1.509 50 30 FDEARP [NH2+]=C(NCCNC(=[NH2+])c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000003018414 526827101 /nfs/dbraw/zinc/82/71/01/526827101.db2.gz AQQCTHMMJYZMLQ-UHFFFAOYSA-N 2 0 356.342 1.823 50 30 FDEARP C[N+]1(CC#Cc2ccc(C#CC[N+]3(C)CCOCC3)cc2)CCOCC1 ZINC000001302536 219394379 /nfs/dbraw/zinc/39/43/79/219394379.db2.gz MHKZCPFAVJURLA-UHFFFAOYSA-N 2 0 354.494 1.343 50 30 FDEARP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)S(=O)(=O)c1cccc(C#N)c1 ZINC000058210352 221107092 /nfs/dbraw/zinc/10/70/92/221107092.db2.gz BKDHMMOMMWUYGG-QGZVFWFLSA-N 2 0 364.515 1.595 50 30 FDEARP C[C@H](C1CC[NH+](Cc2ccc(C#CCO)cc2)CC1)[NH+]1CCN(C)CC1 ZINC000215804638 537441300 /nfs/dbraw/zinc/44/13/00/537441300.db2.gz BUIBHWKSHPQFQT-LJQANCHMSA-N 2 0 355.526 1.878 50 30 FDEARP C[C@@H]1C[NH+](C(C)(C)C#CC#CC(C)(C)[N@H+]2CC[C@H](O)[C@@H](C)C2)CC[C@@H]1O ZINC000004753525 518311153 /nfs/dbraw/zinc/31/11/53/518311153.db2.gz CWZZDRLMJRGFCW-YRPNKDGESA-N 2 0 360.542 1.956 50 30 FDEARP CC[N@@H+]1CCC[C@H]1CN(CC[NH+](C)C)S(=O)(=O)c1cccc(C#N)c1 ZINC000058210353 221107024 /nfs/dbraw/zinc/10/70/24/221107024.db2.gz BKDHMMOMMWUYGG-KRWDZBQOSA-N 2 0 364.515 1.595 50 30 FDEARP CC[N@@H+]1CCC[C@H]1CN(CC[NH+](C)C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000058280899 205268129 /nfs/dbraw/zinc/26/81/29/205268129.db2.gz UGCUWPLGEMNELI-KRWDZBQOSA-N 2 0 364.515 1.595 50 30 FDEARP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000058280897 205268771 /nfs/dbraw/zinc/26/87/71/205268771.db2.gz UGCUWPLGEMNELI-QGZVFWFLSA-N 2 0 364.515 1.595 50 30 FDEARP C[C@@H]1C[NH+](C(C)(C)C#CC#CC(C)(C)[N@H+]2CC[C@H](O)[C@H](C)C2)CC[C@H]1O ZINC000248237998 206127909 /nfs/dbraw/zinc/12/79/09/206127909.db2.gz CWZZDRLMJRGFCW-WTGUMLROSA-N 2 0 360.542 1.956 50 30 FDEARP C[C@@H](C1CC[NH+](Cc2ccc(C#CCO)cc2)CC1)[NH+]1CCN(C)CC1 ZINC000215804596 537442170 /nfs/dbraw/zinc/44/21/70/537442170.db2.gz BUIBHWKSHPQFQT-IBGZPJMESA-N 2 0 355.526 1.878 50 30 FDEARP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)S(=O)(=O)c1ccccc1C#N ZINC000058178261 522216537 /nfs/dbraw/zinc/21/65/37/522216537.db2.gz GAGGNDIAQRVNNS-QGZVFWFLSA-N 2 0 364.515 1.595 50 30 FDEARP CC[N@@H+]1CCC[C@H]1CN(CC[NH+](C)C)S(=O)(=O)c1ccccc1C#N ZINC000058178263 522216686 /nfs/dbraw/zinc/21/66/86/522216686.db2.gz GAGGNDIAQRVNNS-KRWDZBQOSA-N 2 0 364.515 1.595 50 30 FDEARP CCOC(=O)C(CC#CC[NH+](C)C)(CC#CC[NH+](C)C)C(=O)OCC ZINC000002945546 518256038 /nfs/dbraw/zinc/25/60/38/518256038.db2.gz NYCIKYIJDZSKDB-UHFFFAOYSA-N 2 0 350.459 1.009 50 30 FDEARP N#CC1(c2ccccc2)CCN(C(=O)[C@@H]2CC3(C[NH2+]2)CC[NH2+]CC3)CC1 ZINC000072122515 221409653 /nfs/dbraw/zinc/40/96/53/221409653.db2.gz DQRBBJWXKGPAQE-SFHVURJKSA-N 2 0 352.482 1.802 50 30 FDEARP CC(C)(C)C[N@@H+]1CC[C@@H](C2CCN(C(=O)CN3CC(=O)[O+]=N3)CC2)C1 ZINC000020327137 211275059 /nfs/dbraw/zinc/27/50/59/211275059.db2.gz SMMBZOWSSSTGIA-OAHLLOKOSA-O 2 0 351.471 1.274 50 30 FDEARP C=CC[NH2+]Cc1cccc(OC[C@@H](O)C[NH+]2CCC(C(=O)OC)CC2)c1 ZINC000012453512 263371263 /nfs/dbraw/zinc/37/12/63/263371263.db2.gz DQZHUQFJCCMECO-SFHVURJKSA-N 2 0 362.470 1.587 50 30 FDEARP C=CC[NH2+]Cc1ccc(OC[C@@H](O)C[NH+]2CCC(C(=O)OC)CC2)cc1 ZINC000012744961 518631115 /nfs/dbraw/zinc/63/11/15/518631115.db2.gz XOOYRRRJFUPQPL-SFHVURJKSA-N 2 0 362.470 1.587 50 30 FDEARP CCn1cc(C[NH+]2CCC3(CN(CC[NH+](C)C)C(=O)O3)CC2)cc1C#N ZINC000072430622 522267770 /nfs/dbraw/zinc/26/77/70/522267770.db2.gz YRCJXASJQUSGCX-UHFFFAOYSA-N 2 0 359.474 1.728 50 30 FDEARP N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CC3(C[NH2+]2)CC[NH2+]CC3)CC1 ZINC000072122516 522155202 /nfs/dbraw/zinc/15/52/02/522155202.db2.gz DQRBBJWXKGPAQE-GOSISDBHSA-N 2 0 352.482 1.802 50 30 FDEARP [NH2+]=C(NCCNC(=[NH2+])c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000003018416 526826799 /nfs/dbraw/zinc/82/67/99/526826799.db2.gz IQCVJNPYGUODSH-UHFFFAOYSA-N 2 0 356.342 1.823 50 30 FDEARP C=CC[NH2+]Cc1ccc(OC[C@H](O)C[NH+]2CCC(O)CC2)c(OC)c1 ZINC000014968426 518952920 /nfs/dbraw/zinc/95/29/20/518952920.db2.gz DSYIABUOZLLSES-QGZVFWFLSA-N 2 0 350.459 1.167 50 30 FDEARP O=C(CN1CC(=O)[O+]=N1)N1CC[C@]2(C1)CCC[N@H+](CC1CCCCC1)C2 ZINC000019739623 220291668 /nfs/dbraw/zinc/29/16/68/220291668.db2.gz LILSVHRXWTZFSP-LJQANCHMSA-O 2 0 363.482 1.563 50 30 FDEARP N#Cc1cccnc1N1CCC([NH2+]C[C@]2(O)CCC[N@@H+]3CCCC[C@@H]32)CC1 ZINC000063857119 136132994 /nfs/dbraw/zinc/13/29/94/136132994.db2.gz GEXXJYVNHZHAJV-TZIWHRDSSA-N 2 0 369.513 1.891 50 30 FDEARP C=CC[NH2+]Cc1cccc(OC[C@H](O)C[NH+]2CCC(C(=O)OC)CC2)c1 ZINC000012453510 263370470 /nfs/dbraw/zinc/37/04/70/263370470.db2.gz DQZHUQFJCCMECO-GOSISDBHSA-N 2 0 362.470 1.587 50 30 FDEARP C=CC[NH2+]Cc1ccc(OC[C@H](O)C[NH+]2CCC(C(=O)OC)CC2)cc1 ZINC000012744960 518631976 /nfs/dbraw/zinc/63/19/76/518631976.db2.gz XOOYRRRJFUPQPL-GOSISDBHSA-N 2 0 362.470 1.587 50 30 FDEARP C=CC[NH2+]Cc1cc(OC)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000011879410 670608914 /nfs/dbraw/zinc/60/89/14/670608914.db2.gz BIJCCQFPVOZBGY-QGZVFWFLSA-N 2 0 350.459 1.167 50 30 FDEARP