smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]([NH2+][C@H](c1ccccc1)c1ccncc1)c1ccc(N2CCOCC2)cc1 ZINC000156234408 1086659597 /nfs/dbraw/zinc/65/95/97/1086659597.db2.gz OIMYLJCXCRWVFS-YADARESESA-N 1 0 373.500 4.358 10 10 FICERO CC[C@H]([NH2+][C@H]1CCN(C(C)=O)Cc2cc(F)ccc21)c1ccccc1O ZINC000186417574 1101766084 /nfs/dbraw/zinc/76/60/84/1101766084.db2.gz WBLFSEUDDQCOSG-PMACEKPBSA-N 1 0 356.441 4.066 10 10 FICERO Cc1cccc2c1OCC[C@H]2[NH2+][C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC000189379932 1101872482 /nfs/dbraw/zinc/87/24/82/1101872482.db2.gz YALCMRKYYPGDBR-LAUBAEHRSA-N 1 0 352.478 4.006 10 10 FICERO CC(C)c1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1cc2c(cc1O)CCCC2 ZINC000185684399 1101743456 /nfs/dbraw/zinc/74/34/56/1101743456.db2.gz NIEVUUUUZWTQRQ-KSSFIOAISA-N 1 0 354.498 4.172 10 10 FICERO Nc1ccc(C[C@@H]2CN(c3ccccc3)CC[N@@H+]2Cc2ccccc2)cc1 ZINC000216023144 132270788 /nfs/dbraw/zinc/27/07/88/132270788.db2.gz GDXCHODJZDHKCL-XMMPIXPASA-N 1 0 357.501 4.202 10 10 FICERO COc1ccc([C@H](C)[NH2+]Cc2cc(F)ccc2Br)c(O)c1 ZINC000038039032 204786271 /nfs/dbraw/zinc/78/62/71/204786271.db2.gz YMWXXJQJGNEZQT-JTQLQIEISA-N 1 0 354.219 4.153 10 10 FICERO C[C@H]([NH2+][C@H]1CCO[C@@]2(CCSC2)C1)c1ccc(N2CCCCC2)cc1 ZINC000246480325 1099364990 /nfs/dbraw/zinc/36/49/90/1099364990.db2.gz RGAJXJSZGABCNM-CUWPLCDZSA-N 1 0 360.567 4.382 10 10 FICERO CC(C)c1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1ccc2ccccc2c1O ZINC000185684256 1101743327 /nfs/dbraw/zinc/74/33/27/1101743327.db2.gz XNWUJFZEAHJCMY-KBXCAEBGSA-N 1 0 350.466 4.446 10 10 FICERO CC(C)c1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1ccc2ccccc2c1O ZINC000185684274 1101743589 /nfs/dbraw/zinc/74/35/89/1101743589.db2.gz XNWUJFZEAHJCMY-KDOFPFPSSA-N 1 0 350.466 4.446 10 10 FICERO Cc1cccc2c1OCC[C@H]2[NH2+][C@@H](C)c1ccc(N2CCC(O)CC2)cc1 ZINC000189377554 1101871137 /nfs/dbraw/zinc/87/11/37/1101871137.db2.gz JSUXKKXOFPOXAS-HTAPYJJXSA-N 1 0 366.505 4.131 10 10 FICERO C[C@@H]([NH2+][C@H](c1ccccc1)c1ccncc1)c1ccc(N2CCOCC2)cc1 ZINC000156234536 1086659815 /nfs/dbraw/zinc/65/98/15/1086659815.db2.gz OIMYLJCXCRWVFS-NTKDMRAZSA-N 1 0 373.500 4.358 10 10 FICERO C[C@H]([NH2+][C@@H]1CCN(Cc2ccccn2)C[C@H]1C)c1cc(Cl)ccc1O ZINC000248528644 1099399108 /nfs/dbraw/zinc/39/91/08/1099399108.db2.gz WGMYHCDOZKTSAL-ZRGWGRIASA-N 1 0 359.901 4.002 10 10 FICERO C[C@@H]([NH2+][C@@H](c1ccccc1)c1ccncc1)c1ccc(N2CCOCC2)cc1 ZINC000156234272 1086659825 /nfs/dbraw/zinc/65/98/25/1086659825.db2.gz OIMYLJCXCRWVFS-DVECYGJZSA-N 1 0 373.500 4.358 10 10 FICERO C[C@H]([NH2+][C@@H]1CCN(Cc2ccccn2)C[C@@H]1C)c1cc(Cl)ccc1O ZINC000248528641 1099399570 /nfs/dbraw/zinc/39/95/70/1099399570.db2.gz WGMYHCDOZKTSAL-YZVOILCLSA-N 1 0 359.901 4.002 10 10 FICERO CCN(CCO)c1ccc(C2=[N+](C)c3ccc(Cl)c4cccc2c34)cc1 ZINC000005139579 204192681 /nfs/dbraw/zinc/19/26/81/204192681.db2.gz IWGATKJNTVVXJP-UHFFFAOYSA-N 1 0 365.884 4.437 10 10 FICERO CC[C@H]([NH2+]C[C@H](C)N1CCCCC1)c1cc(Br)ccc1O ZINC000038028576 207815819 /nfs/dbraw/zinc/81/58/19/207815819.db2.gz MKQPCJAGQILTGE-BBRMVZONSA-N 1 0 355.320 4.070 10 10 FICERO C[C@H]([NH2+][C@@H](c1ccccc1)c1ccncc1)c1ccc(N2CCOCC2)cc1 ZINC000156234144 1086659744 /nfs/dbraw/zinc/65/97/44/1086659744.db2.gz OIMYLJCXCRWVFS-CYFREDJKSA-N 1 0 373.500 4.358 10 10 FICERO CC(C)c1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1cc2c(cc1O)CCCC2 ZINC000185684432 1101742429 /nfs/dbraw/zinc/74/24/29/1101742429.db2.gz NIEVUUUUZWTQRQ-KDOFPFPSSA-N 1 0 354.498 4.172 10 10 FICERO COC(=O)Cc1ccc([C@H](c2ccc(F)cc2)[NH+]2CCC(C)CC2)c(O)c1 ZINC000095931110 209086221 /nfs/dbraw/zinc/08/62/21/209086221.db2.gz TVIYUXHRJJVTKJ-QFIPXVFZSA-N 1 0 371.452 4.068 10 10 FICERO COc1cccc(-c2ccc(O)c(C[NH2+]Cc3ccc(Cl)cc3)c2)n1 ZINC000012245893 207350897 /nfs/dbraw/zinc/35/08/97/207350897.db2.gz VTHNVWFKIXOSRY-UHFFFAOYSA-N 1 0 354.837 4.406 10 10 FICERO C[NH+](C)CCCN1c2cc(Cl)ccc2Sc2cc(O)c(O)cc21 ZINC000003604923 535833779 /nfs/dbraw/zinc/83/37/79/535833779.db2.gz ZCBSXRWEKNAYOU-UHFFFAOYSA-N 1 0 350.871 4.306 10 10 in-vitro FICERO CC[C@@H]([NH2+][C@H]1CCN(C(C)=O)Cc2cc(F)ccc21)c1ccccc1O ZINC000186417591 1101765317 /nfs/dbraw/zinc/76/53/17/1101765317.db2.gz WBLFSEUDDQCOSG-UXHICEINSA-N 1 0 356.441 4.066 10 10 FICERO Nc1ccc(C[C@H]2CN(c3ccccc3)CC[N@@H+]2Cc2ccccc2)cc1 ZINC000211748450 132269388 /nfs/dbraw/zinc/26/93/88/132269388.db2.gz GDXCHODJZDHKCL-DEOSSOPVSA-N 1 0 357.501 4.202 10 10 FICERO CC(=O)N1CC[C@H]([NH2+][C@H](C)c2ccc(N(C)C)cc2)c2ccc(F)cc2C1 ZINC000184513126 1101657664 /nfs/dbraw/zinc/65/76/64/1101657664.db2.gz DESQUBHKMZZAHU-QRQCRPRQSA-N 1 0 369.484 4.036 10 10 FICERO [NH3+]Cc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1 ZINC000238856627 527254325 /nfs/dbraw/zinc/25/43/25/527254325.db2.gz WPWIDJZINYHXRY-UHFFFAOYSA-N 1 0 350.384 4.428 10 10 FICERO CC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2ccc(N(C)C)cc2)c2ccc(F)cc2C1 ZINC000184513072 1101656718 /nfs/dbraw/zinc/65/67/18/1101656718.db2.gz DESQUBHKMZZAHU-OYHNWAKOSA-N 1 0 369.484 4.036 10 10 FICERO CC(C)c1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1ccc2ccccc2c1O ZINC000185684295 1101742303 /nfs/dbraw/zinc/74/23/03/1101742303.db2.gz XNWUJFZEAHJCMY-RDTXWAMCSA-N 1 0 350.466 4.446 10 10 FICERO CC(C)c1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1cc2c(cc1O)CCCC2 ZINC000185684413 1101742702 /nfs/dbraw/zinc/74/27/02/1101742702.db2.gz NIEVUUUUZWTQRQ-KBXCAEBGSA-N 1 0 354.498 4.172 10 10 FICERO CC[C@@H]([NH2+][C@@H]1CCN(C(C)=O)Cc2cc(F)ccc21)c1ccccc1O ZINC000186417558 1101765903 /nfs/dbraw/zinc/76/59/03/1101765903.db2.gz WBLFSEUDDQCOSG-WOJBJXKFSA-N 1 0 356.441 4.066 10 10 FICERO C[C@H]([NH2+][C@@H]1CCO[C@@]2(CCSC2)C1)c1ccc(N2CCCCC2)cc1 ZINC000246480362 1099363878 /nfs/dbraw/zinc/36/38/78/1099363878.db2.gz RGAJXJSZGABCNM-DSKINZAPSA-N 1 0 360.567 4.382 10 10 FICERO CC(=O)N1CC[C@@H]([NH2+][C@H](C)c2ccc(N(C)C)cc2)c2ccc(F)cc2C1 ZINC000184513090 1101657482 /nfs/dbraw/zinc/65/74/82/1101657482.db2.gz DESQUBHKMZZAHU-IVZQSRNASA-N 1 0 369.484 4.036 10 10 FICERO CC(C)c1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1ccc2ccccc2c1O ZINC000185684239 1101742875 /nfs/dbraw/zinc/74/28/75/1101742875.db2.gz XNWUJFZEAHJCMY-KSSFIOAISA-N 1 0 350.466 4.446 10 10 FICERO CC(=O)N1CC[C@H]([NH2+][C@@H](C)c2ccc(N(C)C)cc2)c2ccc(F)cc2C1 ZINC000184513108 1101656628 /nfs/dbraw/zinc/65/66/28/1101656628.db2.gz DESQUBHKMZZAHU-NYHFZMIOSA-N 1 0 369.484 4.036 10 10 FICERO CC[C@H]([NH2+]Cc1ccccc1OC)c1cc(Br)ccc1O ZINC000019903229 220303554 /nfs/dbraw/zinc/30/35/54/220303554.db2.gz PWXRXTPECICMOV-HNNXBMFYSA-N 1 0 350.256 4.404 10 10 FICERO C[C@H]([NH2+][C@H](c1ccccc1)c1cccnc1)c1ccc(N2CCOCC2)cc1 ZINC000178606449 1101535262 /nfs/dbraw/zinc/53/52/62/1101535262.db2.gz DZDNQIOLMRDFKH-YADARESESA-N 1 0 373.500 4.358 10 10 FICERO C[C@H]([NH2+][C@H]1CCN(Cc2ccccn2)C[C@H]1C)c1cc(Cl)ccc1O ZINC000185472708 1101701480 /nfs/dbraw/zinc/70/14/80/1101701480.db2.gz WGMYHCDOZKTSAL-VCBZYWHSSA-N 1 0 359.901 4.002 10 10 FICERO C[C@H]([NH2+][C@H]1CCN(Cc2ccccn2)C[C@@H]1C)c1cc(Cl)ccc1O ZINC000185472729 1101701578 /nfs/dbraw/zinc/70/15/78/1101701578.db2.gz WGMYHCDOZKTSAL-DOXZYTNZSA-N 1 0 359.901 4.002 10 10 FICERO Oc1ccc(CC[NH+](CCc2ccccc2)CCc2ccccc2)cc1O ZINC000033865241 210246687 /nfs/dbraw/zinc/24/66/87/210246687.db2.gz BPAPRKHOSCTOGE-UHFFFAOYSA-N 1 0 361.485 4.428 10 10 FICERO C[C@H]([NH2+][C@@H](c1ccccc1)c1cccnc1)c1ccc(N2CCOCC2)cc1 ZINC000178606429 1101535133 /nfs/dbraw/zinc/53/51/33/1101535133.db2.gz DZDNQIOLMRDFKH-CYFREDJKSA-N 1 0 373.500 4.358 10 10 FICERO CC[C@@H]([NH2+]Cc1ccccc1OC)c1cc(Br)ccc1O ZINC000019903228 220303630 /nfs/dbraw/zinc/30/36/30/220303630.db2.gz PWXRXTPECICMOV-OAHLLOKOSA-N 1 0 350.256 4.404 10 10 FICERO CC[C@H]([NH2+][C@@H]1CCN(C(C)=O)Cc2cc(F)ccc21)c1ccccc1O ZINC000186417536 1101766017 /nfs/dbraw/zinc/76/60/17/1101766017.db2.gz WBLFSEUDDQCOSG-VQTJNVASSA-N 1 0 356.441 4.066 10 10 FICERO Cc1cccc2c1OCC[C@H]2[NH2+][C@H](C)c1ccc(N2CCOCC2)cc1 ZINC000189379956 1101872580 /nfs/dbraw/zinc/87/25/80/1101872580.db2.gz YALCMRKYYPGDBR-DYESRHJHSA-N 1 0 352.478 4.006 10 10 FICERO C[C@@H]([NH2+][C@H](c1ccccc1)c1cccnc1)c1ccc(N2CCOCC2)cc1 ZINC000178606457 1101535575 /nfs/dbraw/zinc/53/55/75/1101535575.db2.gz DZDNQIOLMRDFKH-NTKDMRAZSA-N 1 0 373.500 4.358 10 10 FICERO C[C@@H]([NH2+][C@@H](c1ccccc1)c1cccnc1)c1ccc(N2CCOCC2)cc1 ZINC000178606440 1101534764 /nfs/dbraw/zinc/53/47/64/1101534764.db2.gz DZDNQIOLMRDFKH-DVECYGJZSA-N 1 0 373.500 4.358 10 10 FICERO CC(C)c1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1cc2c(cc1O)CCCC2 ZINC000185684451 1101742782 /nfs/dbraw/zinc/74/27/82/1101742782.db2.gz NIEVUUUUZWTQRQ-RDTXWAMCSA-N 1 0 354.498 4.172 10 10 FICERO Cc1cccc2c1OCC[C@H]2[NH2+][C@H](C)c1ccc(N2CCC(O)CC2)cc1 ZINC000189377578 1101871002 /nfs/dbraw/zinc/87/10/02/1101871002.db2.gz JSUXKKXOFPOXAS-VGOFRKELSA-N 1 0 366.505 4.131 10 10 FICERO