smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C[C@H](C=C([O-])c1cccs1)C(F)(F)F ZINC000256049468 348305035 /nfs/dbraw/zinc/30/50/35/348305035.db2.gz ABHUGACLTSWRQN-LURJTMIESA-N -2 3 266.240 2.974 40 0 CFABHL O=C([O-])C[C@@H](C=C([O-])c1cccs1)C(F)(F)F ZINC000256049469 348305123 /nfs/dbraw/zinc/30/51/23/348305123.db2.gz ABHUGACLTSWRQN-ZCFIWIBFSA-N -2 3 266.240 2.974 40 0 CFABHL [O-]C(=CC([O-])(C(F)(F)F)C(F)(F)F)c1ccco1 ZINC000001623483 371687839 /nfs/dbraw/zinc/68/78/39/371687839.db2.gz WMGJDROQJQOJOF-UHFFFAOYSA-N -2 3 276.132 2.708 40 0 CFABHL O=C([O-])c1c(=O)c2ccccc2[n-]c1C(F)(F)F ZINC000075894948 304217813 /nfs/dbraw/zinc/21/78/13/304217813.db2.gz OSLXMVZJRDZVFZ-UHFFFAOYSA-N -2 3 257.167 2.657 40 0 CFABHL Cc1ccc(S(=O)(=O)c2ccc([O-])c(C)c2)c([O-])c1 ZINC000001760713 371706578 /nfs/dbraw/zinc/70/65/78/371706578.db2.gz YPYKWWODFCDEQI-UHFFFAOYSA-N -2 3 278.329 2.547 40 0 CFABHL COc1cc([O-])c2c(=O)cc(-c3ccccc3[O-])oc2c1 ZINC000014807307 372073752 /nfs/dbraw/zinc/07/37/52/372073752.db2.gz PXFLNHWWYOVFDA-UHFFFAOYSA-N -2 3 284.267 2.880 40 0 biogenic,in-vitro CFABHL O=c1oc2cc([O-])cc([O-])c2cc1-c1ccccc1 ZINC000014982695 372076913 /nfs/dbraw/zinc/07/69/13/372076913.db2.gz ZTLFUVNERQMWAR-UHFFFAOYSA-N -2 3 254.241 2.871 40 0 CFABHL CCc1nc(SC(=Cc2ccccc2)C(=O)[O-])n[n-]1 ZINC000007342431 346217085 /nfs/dbraw/zinc/21/70/85/346217085.db2.gz HMMJLBWUEFNWND-NTMALXAHSA-N -2 3 275.333 2.585 40 0 CFABHL CCc1nc(SC(=Cc2ccc(F)cc2)C(=O)[O-])n[n-]1 ZINC000007342471 346217607 /nfs/dbraw/zinc/21/76/07/346217607.db2.gz YVLBMPDGBKVVGX-YFHOEESVSA-N -2 3 293.323 2.724 40 0 CFABHL [O-]c1cc(O)ccc1Sc1ccc(O)cc1[O-] ZINC000000037290 371514281 /nfs/dbraw/zinc/51/42/81/371514281.db2.gz WEMYXYMZQRSPIA-UHFFFAOYSA-N -2 3 250.275 2.660 40 0 CFABHL O=C([O-])CCc1cnc(-c2cccc3ccccc32)[n-]c1=O ZINC000223446986 382805381 /nfs/dbraw/zinc/80/53/81/382805381.db2.gz OANRIYOMJCHITL-UHFFFAOYSA-N -2 3 294.310 2.607 40 0 CFABHL O=C([O-])c1ccc(NC(=S)NC2CCCCC2)c([O-])c1 ZINC000170551977 534546377 /nfs/dbraw/zinc/54/63/77/534546377.db2.gz NPDLDBOUZOWPGY-UHFFFAOYSA-N -2 3 294.376 2.710 40 0 CFABHL CC(=O)Nc1ccc(C([O-])=CC(=O)c2ccccc2[O-])cc1 ZINC000101498532 375635866 /nfs/dbraw/zinc/63/58/66/375635866.db2.gz TZCUNIVJUUTVGM-UHFFFAOYSA-N -2 3 297.310 2.806 40 0 CFABHL COc1cc(Cl)c(/C=C/C(=O)[O-])c(Cl)c1[O-] ZINC000044201270 175153753 /nfs/dbraw/zinc/15/37/53/175153753.db2.gz ASCHWXAOINVGTQ-NSCUHMNNSA-N -2 3 263.076 2.805 40 0 CFABHL CCCc1nc(SC(=Cc2ccco2)C(=O)[O-])n[n-]1 ZINC000213378514 348160809 /nfs/dbraw/zinc/16/08/09/348160809.db2.gz PKRXESAUIQHLFG-CLFYSBASSA-N -2 3 279.321 2.568 40 0 CFABHL O=C(c1cc(Cl)c(Cl)[nH]1)c1c([O-])cccc1[O-] ZINC000001727088 371703628 /nfs/dbraw/zinc/70/36/28/371703628.db2.gz JPGWTZORMBTNMF-UHFFFAOYSA-N -2 3 272.087 2.964 40 0 in-vitro CFABHL CC(C)c1ccc(-c2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1 ZINC000223447208 382805279 /nfs/dbraw/zinc/80/52/79/382805279.db2.gz DFAPNJUALVVVPH-UHFFFAOYSA-N -2 3 286.331 2.578 40 0 CFABHL CCCc1nc(SC(=Cc2ccccc2)C(=O)[O-])n[n-]1 ZINC000007342222 346217573 /nfs/dbraw/zinc/21/75/73/346217573.db2.gz RSIXTDFKRHVHHZ-LUAWRHEFSA-N -2 3 289.360 2.975 40 0 CFABHL CCSc1nc([O-])c(C2CCCCC2)c(=O)[n-]1 ZINC000013453885 372028182 /nfs/dbraw/zinc/02/81/82/372028182.db2.gz KDVBTLKVKZUBFJ-UHFFFAOYSA-N -2 3 254.355 2.635 40 0 CFABHL O=Cc1cc(-c2ccc(C(=O)[O-])c(F)c2)ccc1[O-] ZINC000065342003 373857223 /nfs/dbraw/zinc/85/72/23/373857223.db2.gz DVEKIRVFSOXSMC-UHFFFAOYSA-N -2 3 260.220 2.709 40 0 CFABHL [O-]c1cc([O-])c(Br)cc1Br ZINC000001713871 371701806 /nfs/dbraw/zinc/70/18/06/371701806.db2.gz GYBSXVSGJLAHDV-UHFFFAOYSA-N -2 3 267.904 2.623 40 0 CFABHL CC(=O)c1cc(C(C)=O)c2cc(C)cc([O-])c2c1[O-] ZINC000005051978 170061935 /nfs/dbraw/zinc/06/19/35/170061935.db2.gz LMUCEZHMQJWKNT-UHFFFAOYSA-N -2 3 258.273 2.965 40 0 CFABHL O=C([O-])C[C@@H](C=C([O-])c1ccco1)C(F)(F)F ZINC000256052967 539540693 /nfs/dbraw/zinc/54/06/93/539540693.db2.gz PJYPVDWLWWREAB-ZCFIWIBFSA-N -2 3 250.172 2.506 40 0 CFABHL Cc1ccc2nc([N-]c3nc([O-])cs3)sc2c1 ZINC000036633831 372583501 /nfs/dbraw/zinc/58/35/01/372583501.db2.gz NYYUDTVBIZNUPT-UHFFFAOYSA-N -2 3 263.347 2.646 40 0 CFABHL Cc1c([O-])c(C=O)c2c(c1[O-])C(=O)C[C@@H](c1ccccc1)O2 ZINC000006068779 393462897 /nfs/dbraw/zinc/46/28/97/393462897.db2.gz ONESXBRHUWVWFD-ZDUSSCGKSA-N -2 3 298.294 2.925 40 0 biogenic,in-vitro CFABHL CCCCCCS(=O)(=O)[N-]c1ccccc1[O-] ZINC000005729258 170133935 /nfs/dbraw/zinc/13/39/35/170133935.db2.gz HEKJVTZEMFSVFB-UHFFFAOYSA-N -2 3 257.355 2.714 40 0 CFABHL CC(C)c1c([O-])nc(SCc2ccccc2)[n-]c1=O ZINC000008964378 170359783 /nfs/dbraw/zinc/35/97/83/170359783.db2.gz RJTAISXBEWSRHW-UHFFFAOYSA-N -2 3 276.361 2.891 40 0 aggregator CFABHL O=C1[N-]C(=O)[C@@H](Cc2ccc([O-])c3ccsc32)S1 ZINC000498049186 262254781 /nfs/dbraw/zinc/25/47/81/262254781.db2.gz BKFYILSMFALMFP-SECBINFHSA-N -2 3 279.342 2.501 40 0 CFABHL O=c1c2c([O-])cc([O-])cc2oc2c1-c1ccccc1OC2 ZINC000255189512 383478177 /nfs/dbraw/zinc/47/81/77/383478177.db2.gz QHPXZAQAXIDZDY-UHFFFAOYSA-N -2 3 282.251 2.764 40 0 CFABHL CC(C)CCc1c([O-])nc(SCC(C)C)[n-]c1=O ZINC000013571009 372034701 /nfs/dbraw/zinc/03/47/01/372034701.db2.gz GDJLPJFBDUEJNE-UHFFFAOYSA-N -2 3 270.398 2.812 40 0 CFABHL O=c1ccnc(SCc2ccc([O-])c3ncccc23)[n-]1 ZINC000016431484 372106759 /nfs/dbraw/zinc/10/67/59/372106759.db2.gz BOVUTDKUIWMIAT-UHFFFAOYSA-N -2 3 285.328 2.728 40 0 CFABHL O=C(c1ccc([O-])cc1)N1Cc2ccccc2[N-]C1=S ZINC000000031915 296221906 /nfs/dbraw/zinc/22/19/06/296221906.db2.gz ZEMFAAYFXDABLA-UHFFFAOYSA-N -2 3 284.340 2.745 40 0 CFABHL O=C1[N-]C(=O)[C@H](Cc2ccc([O-])c3ccsc32)S1 ZINC000498049198 383132794 /nfs/dbraw/zinc/13/27/94/383132794.db2.gz BKFYILSMFALMFP-VIFPVBQESA-N -2 3 279.342 2.501 40 0 CFABHL Cc1cc(S(=O)(=O)c2ccc([O-])cc2)cc(C)c1[O-] ZINC000040442419 346345955 /nfs/dbraw/zinc/34/59/55/346345955.db2.gz UCOGIMREHMOOCH-UHFFFAOYSA-N -2 3 278.329 2.547 40 0 CFABHL O=C([O-])C[C@H](C=C([O-])c1ccco1)C(F)(F)F ZINC000256052966 539540751 /nfs/dbraw/zinc/54/07/51/539540751.db2.gz PJYPVDWLWWREAB-LURJTMIESA-N -2 3 250.172 2.506 40 0 CFABHL O=C([O-])Cc1c([O-])c(Cl)c(Cl)c([O-])c1Cl ZINC000033825195 304087899 /nfs/dbraw/zinc/08/78/99/304087899.db2.gz FTKJYNZDVGTEOJ-UHFFFAOYSA-N -3 3 271.483 2.685 40 0 CFABHL CC(C)CCSc1nc([O-])c(CC(C)C)c(=O)[n-]1 ZINC000013453769 372027851 /nfs/dbraw/zinc/02/78/51/372027851.db2.gz VWXSBKDZIGQHLS-UHFFFAOYSA-N -2 3 270.398 2.812 40 0 CFABHL O=C([O-])c1csc(Cc2cc(Cl)ccc2[O-])n1 ZINC000087493662 374824406 /nfs/dbraw/zinc/82/44/06/374824406.db2.gz OYDRXJOODNECLC-UHFFFAOYSA-N -2 3 269.709 2.791 40 0 CFABHL O=c1c(-c2ccccc2)coc2cc([O-])cc([O-])c21 ZINC000002149675 280389491 /nfs/dbraw/zinc/38/94/91/280389491.db2.gz PJJGZPJJTHBVMX-UHFFFAOYSA-N -2 3 254.241 2.871 40 0 endogenous,in-man CFABHL O=C([O-])CCCCCCCNC(=O)c1ccccc1[O-] ZINC000001893718 230367220 /nfs/dbraw/zinc/36/72/20/230367220.db2.gz NJEKDCUDSORUJA-UHFFFAOYSA-N -2 3 279.336 2.547 40 0 in-man CFABHL CCc1nc(SC(=Cc2ccc(C)cc2)C(=O)[O-])n[n-]1 ZINC000007342475 346217543 /nfs/dbraw/zinc/21/75/43/346217543.db2.gz MSADNVJLYZARGK-FLIBITNWSA-N -2 3 289.360 2.893 40 0 CFABHL c1nnc([N-]C([N-]c2nncs2)c2ccccc2)s1 ZINC000001590493 371685145 /nfs/dbraw/zinc/68/51/45/371685145.db2.gz MZLFVTWRNOPPAK-UHFFFAOYSA-N -2 3 290.377 2.612 40 0 CFABHL O=c1oc2cccc([O-])c2c([O-])c1Cc1ccccc1 ZINC000006575285 304819879 /nfs/dbraw/zinc/81/98/79/304819879.db2.gz SLSNVVVTKCREAW-UHFFFAOYSA-N -2 3 268.268 2.795 40 0 CFABHL CCc1nc(SC(=Cc2cccs2)C(=O)[O-])n[n-]1 ZINC000213395367 348160952 /nfs/dbraw/zinc/16/09/52/348160952.db2.gz JDWBMQJAHVXILV-VURMDHGXSA-N -2 3 281.362 2.646 40 0 CFABHL CCCc1nc(SC(=Cc2ccc(C)o2)C(=O)[O-])n[n-]1 ZINC000213386621 348160716 /nfs/dbraw/zinc/16/07/16/348160716.db2.gz MSMJPSSCWUIAAM-YFHOEESVSA-N -2 3 293.348 2.876 40 0 CFABHL O=C([O-])c1cc2nc(Cl)[n-]c2c(Br)c1 ZINC000085386264 304229804 /nfs/dbraw/zinc/22/98/04/304229804.db2.gz DPMYPIMVIUAMAC-UHFFFAOYSA-N -2 3 275.489 2.677 40 0 CFABHL Cc1c([O-])c(C=O)c2c(c1[O-])C(=O)C[C@H](c1ccccc1)O2 ZINC000003581770 393455474 /nfs/dbraw/zinc/45/54/74/393455474.db2.gz ONESXBRHUWVWFD-CYBMUJFWSA-N -2 3 298.294 2.925 40 0 biogenic,in-vitro CFABHL CCOc1cc(/C=C/C(=O)[O-])cc(Br)c1[O-] ZINC000005953398 170161403 /nfs/dbraw/zinc/16/14/03/170161403.db2.gz FKPNSMMZIFLZHW-ONEGZZNKSA-N -2 3 287.109 2.651 40 0 CFABHL Cc1c(C(=O)[O-])oc2ccc(Br)c([O-])c12 ZINC000072207165 393642604 /nfs/dbraw/zinc/64/26/04/393642604.db2.gz XCLIABNUJPHORL-UHFFFAOYSA-N -2 3 271.066 2.908 40 0 CFABHL CCc1nc(SC(=Cc2sccc2C)C(=O)[O-])n[n-]1 ZINC000007342585 346217491 /nfs/dbraw/zinc/21/74/91/346217491.db2.gz JKUSEFQGPPDOJC-TWGQIWQCSA-N -2 3 295.389 2.955 40 0 CFABHL CCCCSc1nc([O-])c(CCC(C)C)c(=O)[n-]1 ZINC000008964381 170359955 /nfs/dbraw/zinc/35/99/55/170359955.db2.gz KOBVQZFBUGULSE-UHFFFAOYSA-N -2 3 270.398 2.956 40 0 CFABHL S=c1[n-]c2cc([S-])nc([S-])c2c(=S)s1 ZINC000005600788 280458767 /nfs/dbraw/zinc/45/87/67/280458767.db2.gz JMKPVLONWRCQJT-UHFFFAOYSA-N -3 3 276.458 2.684 40 0 CFABHL