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(OCC)c1ccc(Cl)c([O-])c1 685965012 537875320 /nfs/dbraw/zinc/87/53/20/537875320.db2.gz KQLAJKSEZUBPMV-UHFFFAOYSA-N -1 1 198.649 3.053 10 0 AGAEMM C=C(OCC)c1ccc([O-])c(Cl)c1 685965785 537876700 /nfs/dbraw/zinc/87/67/00/537876700.db2.gz SWDOLVQDRJMUEH-UHFFFAOYSA-N -1 1 198.649 3.053 10 0 AGAEMM CCCCC[C@@H](C)n1cn[n-]c1=S 42572227 572035044 /nfs/dbraw/zinc/03/50/44/572035044.db2.gz QWNIRPHTZHGFBE-MRVPVSSYSA-N -1 1 199.323 3.082 10 0 AGAEMM Cc1csc2c([O-])ccc(F)c12 114830013 573125541 /nfs/dbraw/zinc/12/55/41/573125541.db2.gz FGWSGOYBJBSOMZ-UHFFFAOYSA-N -1 1 182.219 3.054 10 0 AGAEMM [O-]c1ccc(Cl)c(C(F)F)c1F 257815145 573460994 /nfs/dbraw/zinc/46/09/94/573460994.db2.gz CVLOWVRJNDPAGS-UHFFFAOYSA-N -1 1 196.555 3.122 10 0 AGAEMM Cc1ccc2oc3[n-]c(C=O)cc3c2c1 259486606 573514532 /nfs/dbraw/zinc/51/45/32/573514532.db2.gz XSNNSHCHHARJAF-UHFFFAOYSA-N -1 1 199.209 3.035 10 0 AGAEMM C=Cc1ccc(-c2ccccn2)c([O-])c1 35904682 573799639 /nfs/dbraw/zinc/79/96/39/573799639.db2.gz ODBBJTVYHMSBMO-UHFFFAOYSA-N -1 1 197.237 3.097 10 0 AGAEMM CCSc1ccc([O-])c(Cl)c1 80137049 573880623 /nfs/dbraw/zinc/88/06/23/573880623.db2.gz VFCKRLZXSCCNAA-UHFFFAOYSA-N -1 1 188.679 3.158 10 0 AGAEMM CCCc1cc(Cl)c([O-])cc1F 722342007 1169765135 /nfs/dbraw/zinc/76/51/35/1169765135.db2.gz SGZZRPDRONKADW-UHFFFAOYSA-N -1 1 188.629 3.137 10 0 AGAEMM CCc1cc2c(Cl)c([O-])ccc2[nH]1 213902795 571686218 /nfs/dbraw/zinc/68/62/18/571686218.db2.gz BZVRAZDRGHAZFW-UHFFFAOYSA-N -1 1 195.649 3.089 10 0 AGAEMM CCCC(=O)c1cccc(Cl)c1[O-] 41209585 571983851 /nfs/dbraw/zinc/98/38/51/571983851.db2.gz RENBIONVADIWOL-UHFFFAOYSA-N -1 1 198.649 3.028 10 0 AGAEMM Cc1cc(Cl)c(C)c(Cl)c1[O-] 34310490 572071301 /nfs/dbraw/zinc/07/13/01/572071301.db2.gz WEJXBXDLLWHUNT-UHFFFAOYSA-N -1 1 191.057 3.316 10 0 AGAEMM Cc1c(C)c(S)c(C)c(C)c1[S-] 34541360 572093331 /nfs/dbraw/zinc/09/33/31/572093331.db2.gz OLBBOLUTXVRFHW-UHFFFAOYSA-N -1 1 198.356 3.498 10 0 AGAEMM CC[C@@H](C)n1c(C(C)C)n[n-]c1=S 20590047 572228821 /nfs/dbraw/zinc/22/88/21/572228821.db2.gz ZKOQWGGATBQMCY-SSDOTTSWSA-N -1 1 199.323 3.035 10 0 AGAEMM Cc1cc(Cl)c(Cl)c([O-])c1C 71605742 572859396 /nfs/dbraw/zinc/85/93/96/572859396.db2.gz DVCMHVMFRYKGFJ-UHFFFAOYSA-N -1 1 191.057 3.316 10 0 AGAEMM CSCc1cc2cccc([O-])c2o1 257933586 573043017 /nfs/dbraw/zinc/04/30/17/573043017.db2.gz UECZPBRJJHIVTA-UHFFFAOYSA-N -1 1 194.255 3.001 10 0 AGAEMM [O-]c1ccc(Cl)c2ccsc12 114830565 573134818 /nfs/dbraw/zinc/13/48/18/573134818.db2.gz VQKQFJHNXWVOLO-UHFFFAOYSA-N -1 1 184.647 3.260 10 0 AGAEMM CCC(C)(C)c1ccc([O-])c(N=O)c1 115073920 573161222 /nfs/dbraw/zinc/16/12/22/573161222.db2.gz QGUGKIUCRIEMFK-UHFFFAOYSA-N -1 1 193.246 3.478 10 0 AGAEMM CCCC[C@@H](C)n1c(C)n[n-]c1=S 50889726 573280304 /nfs/dbraw/zinc/28/03/04/573280304.db2.gz PUHQTMNZFYBMNO-SSDOTTSWSA-N -1 1 199.323 3.000 10 0 AGAEMM CCCC[C@H](C)n1c(C)n[n-]c1=S 50889727 573282058 /nfs/dbraw/zinc/28/20/58/573282058.db2.gz PUHQTMNZFYBMNO-ZETCQYMHSA-N -1 1 199.323 3.000 10 0 AGAEMM CSc1cc(Cl)c([O-])cc1C 238405943 573448611 /nfs/dbraw/zinc/44/86/11/573448611.db2.gz ULCQAAXEWLCWQC-UHFFFAOYSA-N -1 1 188.679 3.076 10 0 AGAEMM CCC(CC)C(=O)c1ccc([O-])cc1 238223387 573463589 /nfs/dbraw/zinc/46/35/89/573463589.db2.gz YPFKKAVWJIXZEJ-UHFFFAOYSA-N -1 1 192.258 3.011 10 0 AGAEMM CSCc1coc2c([O-])cccc12 258104895 573721687 /nfs/dbraw/zinc/72/16/87/573721687.db2.gz SISNUVNNPCBRSZ-UHFFFAOYSA-N -1 1 194.255 3.001 10 0 AGAEMM CCc1cc(Cl)c([O-])cc1Cl 59557326 343345749 /nfs/dbraw/zinc/34/57/49/343345749.db2.gz GARRNRUXZPMBNK-UHFFFAOYSA-N -1 1 191.057 3.261 10 0 AGAEMM C/C=C/c1cccc(Cl)c1[O-] 205010623 166066655 /nfs/dbraw/zinc/06/66/55/166066655.db2.gz PBIYCZIUGUDLNC-DUXPYHPUSA-N -1 1 168.623 3.079 10 0 AGAEMM CC(C)(C)c1ccc([O-])c(N=O)c1 15779453 166383101 /nfs/dbraw/zinc/38/31/01/166383101.db2.gz LMZTYVPEOJZPAQ-UHFFFAOYSA-N -1 1 179.219 3.088 10 0 AGAEMM CC(C)(C)c1ccc(Cl)c([O-])c1 95709890 166384269 /nfs/dbraw/zinc/38/42/69/166384269.db2.gz VUXFBRWEYFXPNT-UHFFFAOYSA-N -1 1 184.666 3.343 10 0 in-vitro AGAEMM CCC[C@@H](CC)n1c(C)n[n-]c1=S 50406196 167042422 /nfs/dbraw/zinc/04/24/22/167042422.db2.gz XAEJXSRKTZYSSK-MRVPVSSYSA-N -1 1 199.323 3.000 10 0 AGAEMM CCC[C@H](CC)n1c(C)n[n-]c1=S 50406198 167076061 /nfs/dbraw/zinc/07/60/61/167076061.db2.gz XAEJXSRKTZYSSK-QMMMGPOBSA-N -1 1 199.323 3.000 10 0 AGAEMM CC[C@H](C)n1c(C(C)C)n[n-]c1=S 20590050 167637066 /nfs/dbraw/zinc/63/70/66/167637066.db2.gz ZKOQWGGATBQMCY-ZETCQYMHSA-N -1 1 199.323 3.035 10 0 AGAEMM [O-]c1cc(-c2ccco2)ccc1Cl 65343013 171104494 /nfs/dbraw/zinc/10/44/94/171104494.db2.gz FWYWOFUOQXNPLP-UHFFFAOYSA-N -1 1 194.617 3.306 10 0 AGAEMM [S-]c1c[nH]c2ccc(Cl)cc12 238663402 171219141 /nfs/dbraw/zinc/21/91/41/171219141.db2.gz AZRCVZLLGNNYHN-UHFFFAOYSA-N -1 1 183.663 3.110 10 0 AGAEMM CCc1cc(Cl)cc(Cl)c1[O-] 3613960 342982874 /nfs/dbraw/zinc/98/28/74/342982874.db2.gz SLZAAZXYSOSHPM-UHFFFAOYSA-N -1 1 191.057 3.261 10 0 AGAEMM CCc1c(Cl)ccc([O-])c1Cl 5956055 343010218 /nfs/dbraw/zinc/01/02/18/343010218.db2.gz DEHWRJWKQDWKDP-UHFFFAOYSA-N -1 1 191.057 3.261 10 0 AGAEMM Cc1c(Cl)ccc(Cl)c1[O-] 34165501 343112406 /nfs/dbraw/zinc/11/24/06/343112406.db2.gz ADMPUELFKXCHDY-UHFFFAOYSA-N -1 1 177.030 3.007 10 0 AGAEMM Cc1cc(Cl)c([O-])cc1Cl 39259365 343209187 /nfs/dbraw/zinc/20/91/87/343209187.db2.gz BJXGQFCETVDSHR-UHFFFAOYSA-N -1 1 177.030 3.007 10 0 AGAEMM [O-]c1cc(F)ccc1-c1cccs1 144802327 344029344 /nfs/dbraw/zinc/02/93/44/344029344.db2.gz FWKNBJYESAVTTP-UHFFFAOYSA-N -1 1 194.230 3.260 10 0 AGAEMM Cc1ccc(Cl)c(Cl)c1[O-] 145702421 344035055 /nfs/dbraw/zinc/03/50/55/344035055.db2.gz FDWNKORATHTORU-UHFFFAOYSA-N -1 1 177.030 3.007 10 0 AGAEMM CCc1ccc(Cl)c(Cl)c1[O-] 146047999 344038273 /nfs/dbraw/zinc/03/82/73/344038273.db2.gz HFZMJGRRLPZHLZ-UHFFFAOYSA-N -1 1 191.057 3.261 10 0 AGAEMM CCc1cc([O-])c(Cl)c(Cl)c1 146047598 344038435 /nfs/dbraw/zinc/03/84/35/344038435.db2.gz PGVTZHGGFXJPIB-UHFFFAOYSA-N -1 1 191.057 3.261 10 0 AGAEMM C=Cc1cc(Cl)c([O-])cc1Cl 149410094 344065418 /nfs/dbraw/zinc/06/54/18/344065418.db2.gz JZNWZXKDAGKTLA-UHFFFAOYSA-N -1 1 189.041 3.342 10 0 AGAEMM [O-]c1ccc(Cl)cc1-c1ccco1 156736579 344094655 /nfs/dbraw/zinc/09/46/55/344094655.db2.gz JKRSBYVZGPDOFJ-UHFFFAOYSA-N -1 1 194.617 3.306 10 0 AGAEMM [O-]c1cc(-c2ccoc2)ccc1Cl 156734100 344094682 /nfs/dbraw/zinc/09/46/82/344094682.db2.gz FRLKRCBFFJPRMF-UHFFFAOYSA-N -1 1 194.617 3.306 10 0 AGAEMM [O-]c1ccc(-c2ccoc2)cc1Cl 156733923 344094767 /nfs/dbraw/zinc/09/47/67/344094767.db2.gz KIGOKEMDHUWSCK-UHFFFAOYSA-N -1 1 194.617 3.306 10 0 AGAEMM [O-]c1cc(-c2ccc[nH]2)ccc1Cl 236620940 344790320 /nfs/dbraw/zinc/79/03/20/344790320.db2.gz BXAMWBREVLXIPC-UHFFFAOYSA-N -1 1 193.633 3.041 10 0 AGAEMM [O-]c1ccc(-c2ccc[nH]2)cc1Cl 236602216 344790505 /nfs/dbraw/zinc/79/05/05/344790505.db2.gz PMLAGUDFWUSSMD-UHFFFAOYSA-N -1 1 193.633 3.041 10 0 AGAEMM CCc1ccc([O-])c(Cl)c1Cl 306514912 345385700 /nfs/dbraw/zinc/38/57/00/345385700.db2.gz BNVZMJYPHVZZAS-UHFFFAOYSA-N -1 1 191.057 3.261 10 0 AGAEMM CCc1cc([O-])c(Cl)cc1Cl 306837587 345648394 /nfs/dbraw/zinc/64/83/94/345648394.db2.gz VSEGHTVIHMIIRG-UHFFFAOYSA-N -1 1 191.057 3.261 10 0 AGAEMM CCc1c(Cl)ccc(Cl)c1[O-] 306892736 345688149 /nfs/dbraw/zinc/68/81/49/345688149.db2.gz HMSAAYKAVOEETH-UHFFFAOYSA-N -1 1 191.057 3.261 10 0 AGAEMM [O-]c1c(Cl)ccc2c(F)cccc12 584624593 346732114 /nfs/dbraw/zinc/73/21/14/346732114.db2.gz CMEDABMXBHNEGO-UHFFFAOYSA-N -1 1 196.608 3.338 10 0 AGAEMM [O-]c1ccc(-c2ccco2)cc1Cl 65343012 351591720 /nfs/dbraw/zinc/59/17/20/351591720.db2.gz GLDREEWWKCUQAI-UHFFFAOYSA-N -1 1 194.617 3.306 10 0 AGAEMM [O-]c1c(F)cccc1-c1cccs1 575579942 352774495 /nfs/dbraw/zinc/77/44/95/352774495.db2.gz PFPPJDOFMYGBMR-UHFFFAOYSA-N -1 1 194.230 3.260 10 0 AGAEMM c1cc2c([n-]c3ccsc32)s1 114730827 573113888 /nfs/dbraw/zinc/11/38/88/573113888.db2.gz BKYWEUVIGUEMFX-UHFFFAOYSA-N -1 1 179.269 3.444 10 0 AGAEMM Cc1ccc2c(c1)oc1[n-]c(C=O)cc12 259469109 573479854 /nfs/dbraw/zinc/47/98/54/573479854.db2.gz WPQMQOJSBDPJCV-UHFFFAOYSA-N -1 1 199.209 3.035 10 0 AGAEMM Cc1cc2c(Cl)c([O-])cc(C)c2[nH]1 238500999 573746019 /nfs/dbraw/zinc/74/60/19/573746019.db2.gz PQGGPFZHXVGMNX-UHFFFAOYSA-N -1 1 195.649 3.144 10 0 AGAEMM CC(C)(C)c1ccc(N=O)c([O-])c1 238123281 573807909 /nfs/dbraw/zinc/80/79/09/573807909.db2.gz YCCSGSQPQJTXBS-UHFFFAOYSA-N -1 1 179.219 3.088 10 0 AGAEMM CCCCC[C@H](C)n1cn[n-]c1=S 42572229 573985546 /nfs/dbraw/zinc/98/55/46/573985546.db2.gz QWNIRPHTZHGFBE-QMMMGPOBSA-N -1 1 199.323 3.082 10 0 AGAEMM CCCC(=O)c1cccc([O-])c1Cl 238246489 574008517 /nfs/dbraw/zinc/00/85/17/574008517.db2.gz LLGRYCYRWWRXAQ-UHFFFAOYSA-N -1 1 198.649 3.028 10 0 AGAEMM