smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-n2cc3c(n2)c(=O)[n-]nc3C)cc1 ZINC000020272358 178346133 /nfs/dbraw/zinc/34/61/33/178346133.db2.gz IUDLQJKGJDWMGH-UHFFFAOYSA-N -1 3 240.266 2.138 40 0 BEABHM O=C([O-])c1ccc(CNCc2ccncc2)cc1 ZINC000008418791 342798988 /nfs/dbraw/zinc/79/89/88/342798988.db2.gz PCELUTCIHXOIAQ-UHFFFAOYSA-N -1 3 242.278 2.070 40 0 BEABHM O=c1[n-]cncc1-c1c(F)cccc1Cl ZINC000096301402 398317164 /nfs/dbraw/zinc/31/71/64/398317164.db2.gz YESKRBWEDMPTNG-UHFFFAOYSA-N -1 3 224.622 2.229 40 0 BEABHM CCCCc1c(-c2ccccc2)nc(N)[n-]c1=O ZINC000017040409 187252254 /nfs/dbraw/zinc/25/22/54/187252254.db2.gz FKXTVVBQOKYYSU-UHFFFAOYSA-N -1 3 243.310 2.362 40 0 BEABHM Cc1cccc(-c2cnc[n-]c2=O)c1C ZINC000096301877 178994601 /nfs/dbraw/zinc/99/46/01/178994601.db2.gz BHDVPMKWZHSZIJ-UHFFFAOYSA-N -1 3 200.241 2.054 40 0 BEABHM N[C@H](C(=O)[O-])c1cc(Cl)ccc1Cl ZINC000003676798 347615422 /nfs/dbraw/zinc/61/54/22/347615422.db2.gz GIXVDSMZGIUWPA-ZETCQYMHSA-N -1 3 220.055 2.078 40 0 BEABHM CN(C)[C@@H](C(=O)[O-])c1ccccc1C(F)(F)F ZINC000037358456 259418787 /nfs/dbraw/zinc/41/87/87/259418787.db2.gz WUMZFHZYIKKVEH-SECBINFHSA-N -1 3 247.216 2.393 40 0 BEABHM CCc1c([O-])c2c(cccc2OC)[nH]c1=O ZINC000685936877 538759296 /nfs/dbraw/zinc/75/92/96/538759296.db2.gz BIWUUUKGOUEJEU-UHFFFAOYSA-N -1 3 219.240 2.217 40 0 BEABHM CCc1c([O-])[nH]c2cccc(OC)c2c1=O ZINC000685936877 538759301 /nfs/dbraw/zinc/75/93/01/538759301.db2.gz BIWUUUKGOUEJEU-UHFFFAOYSA-N -1 3 219.240 2.217 40 0 BEABHM CCc1c([O-])cc(OC)c2c1O[C@H](C)CC2=O ZINC000031155929 359873066 /nfs/dbraw/zinc/87/30/66/359873066.db2.gz BPIMOIWHAHUBPJ-SSDOTTSWSA-N -1 3 236.267 2.317 40 0 biogenic,in-vitro BEABHM Cc1ccc(F)c2c3n[nH]c(=O)c-3c[n-]c12 ZINC000064874847 370376469 /nfs/dbraw/zinc/37/64/69/370376469.db2.gz OIKUNKGSZYQRKC-UHFFFAOYSA-N -1 3 217.203 2.264 40 0 BEABHM COC(=O)c1ncc(-c2ccccc2F)[n-]1 ZINC000256050957 370635757 /nfs/dbraw/zinc/63/57/57/370635757.db2.gz HEMGBMGMTHZJGW-UHFFFAOYSA-N -1 3 220.203 2.002 40 0 BEABHM COC(=O)c1nc(-c2ccccc2F)c[n-]1 ZINC000256050957 370635761 /nfs/dbraw/zinc/63/57/61/370635761.db2.gz HEMGBMGMTHZJGW-UHFFFAOYSA-N -1 3 220.203 2.002 40 0 BEABHM O=c1[n-]nnc2c(Cl)cc(Cl)cc12 ZINC000016972742 183310028 /nfs/dbraw/zinc/31/00/28/183310028.db2.gz QZJXNGLZXVQFIJ-UHFFFAOYSA-N -1 3 216.027 2.037 40 0 BEABHM O=c1[n-]ncc2nc(Cl)cc(Cl)c21 ZINC000095097999 183310160 /nfs/dbraw/zinc/31/01/60/183310160.db2.gz PGBAOFIWHNTNPY-UHFFFAOYSA-N -1 3 216.027 2.037 40 0 BEABHM O=c1[n-]ncc2nc(Cl)c(Cl)cc21 ZINC000095097995 183310423 /nfs/dbraw/zinc/31/04/23/183310423.db2.gz PHURMYVVRYDPJD-UHFFFAOYSA-N -1 3 216.027 2.037 40 0 BEABHM COC(=O)c1cc(Br)cc(F)c1[O-] ZINC000044200194 384322447 /nfs/dbraw/zinc/32/24/47/384322447.db2.gz BAJVQQPSAKOLEC-UHFFFAOYSA-N -1 3 249.035 2.080 40 0 BEABHM O=Cc1ccc(O[C@H]2CCCCO2)cc1[O-] ZINC000001420551 385021857 /nfs/dbraw/zinc/02/18/57/385021857.db2.gz NDAHKJIBTIDZIO-LBPRGKRZSA-N -1 3 222.240 2.110 40 0 BEABHM CN[C@@H](C(=O)[O-])c1ccc(Cl)cc1Cl ZINC000037181105 385598615 /nfs/dbraw/zinc/59/86/15/385598615.db2.gz BVSAQLHXQSTNAO-MRVPVSSYSA-N -1 3 234.082 2.339 40 0 BEABHM Cc1ccc([C@H](C(=O)[O-])N2CCCC2)s1 ZINC000041677058 386068327 /nfs/dbraw/zinc/06/83/27/386068327.db2.gz CGJOFDWNSPHLRC-SNVBAGLBSA-N -1 3 225.313 2.278 40 0 BEABHM O=C([O-])c1cnccc1NC1CCCC1 ZINC000088109634 386826219 /nfs/dbraw/zinc/82/62/19/386826219.db2.gz KCIBOMJBGLNXSP-UHFFFAOYSA-N -1 3 206.245 2.134 40 0 BEABHM COc1c2cc(C)ccc2oc1C(=O)[O-] ZINC000096515780 387037668 /nfs/dbraw/zinc/03/76/68/387037668.db2.gz MRUAHGSKFKXPNI-UHFFFAOYSA-N -1 3 206.197 2.448 40 0 BEABHM C[C@@H]1CCc2c([n-]n(C(C)(C)C)c2=O)N1 ZINC000242687737 388400759 /nfs/dbraw/zinc/40/07/59/388400759.db2.gz UTPGGFAMYGFAOL-SSDOTTSWSA-N -1 3 209.293 2.090 40 0 BEABHM CCOC(=O)c1[n-]c2cc(F)ccc2c1C=O ZINC000003679815 170286898 /nfs/dbraw/zinc/28/68/98/170286898.db2.gz QPQCMCNOUSMINX-UHFFFAOYSA-N -1 3 235.214 2.296 40 0 BEABHM COc1cccc2c(=O)c(Cl)c[n-]c12 ZINC000019721849 175298116 /nfs/dbraw/zinc/29/81/16/175298116.db2.gz QBTBXSAXOFOZIA-UHFFFAOYSA-N -1 3 209.632 2.190 40 0 BEABHM C[C@H]1CNc2[n-]n(-c3ccc(F)cc3)c(=O)c2C1 ZINC000110757609 177287300 /nfs/dbraw/zinc/28/73/00/177287300.db2.gz AALXGJJEBGVGPT-MRVPVSSYSA-N -1 3 247.273 2.321 40 0 BEABHM C[C@H]1CNc2[n-]n(-c3ccccc3)c(=O)c2C1 ZINC000110751773 177287446 /nfs/dbraw/zinc/28/74/46/177287446.db2.gz OLWLGPFBVCFXMT-SECBINFHSA-N -1 3 229.283 2.182 40 0 BEABHM Cc1cc2c(ncc([O-])c2Br)[nH]1 ZINC000031777221 178277919 /nfs/dbraw/zinc/27/79/19/178277919.db2.gz TWWGKLHMDGZWAH-UHFFFAOYSA-N -1 3 227.061 2.339 40 0 BEABHM O=S(c1ccc([O-])cc1)c1ccc(O)cc1 ZINC000001577042 342704021 /nfs/dbraw/zinc/70/40/21/342704021.db2.gz RQCACQIALULDSK-UHFFFAOYSA-N -1 3 234.276 2.265 40 0 BEABHM CCCCCCc1c(O)[nH]c(=S)[n-]c1=O ZINC000005080704 342757800 /nfs/dbraw/zinc/75/78/00/342757800.db2.gz UPNHKBQCEQGRQG-UHFFFAOYSA-N -1 3 228.317 2.261 40 0 BEABHM Nc1cc(Br)c2cccnc2c1[O-] ZINC000013207771 342864799 /nfs/dbraw/zinc/86/47/99/342864799.db2.gz JWDPKUHZINCEAQ-UHFFFAOYSA-N -1 3 239.072 2.285 40 0 BEABHM CSc1nnc(NC(=O)C2CCCCC2)[n-]1 ZINC000016248659 342908571 /nfs/dbraw/zinc/90/85/71/342908571.db2.gz WQQAXXXFBNMRRU-UHFFFAOYSA-N -1 3 240.332 2.045 40 0 BEABHM CSc1n[n-]c(NC(=O)C2CCCCC2)n1 ZINC000016248659 342908572 /nfs/dbraw/zinc/90/85/72/342908572.db2.gz WQQAXXXFBNMRRU-UHFFFAOYSA-N -1 3 240.332 2.045 40 0 BEABHM CSc1nc(NC(=O)C2CCCCC2)n[n-]1 ZINC000016248659 342908573 /nfs/dbraw/zinc/90/85/73/342908573.db2.gz WQQAXXXFBNMRRU-UHFFFAOYSA-N -1 3 240.332 2.045 40 0 BEABHM Nc1nc([S-])c(-c2ccccc2)c(=S)[nH]1 ZINC000016989916 342918895 /nfs/dbraw/zinc/91/88/95/342918895.db2.gz NXMBGQAPXCODBE-UHFFFAOYSA-N -1 3 235.337 2.303 40 0 BEABHM O=c1cc(SCc2ccccc2)nc[n-]1 ZINC000018202299 342934736 /nfs/dbraw/zinc/93/47/36/342934736.db2.gz AJSVLFSNTJSZHB-UHFFFAOYSA-N -1 3 218.281 2.062 40 0 BEABHM CCN(CC)Cc1cc(C(=O)[O-])ccc1OC ZINC000022200846 343043945 /nfs/dbraw/zinc/04/39/45/343043945.db2.gz UVWUAFOJDZRLDO-UHFFFAOYSA-N -1 3 237.299 2.235 40 0 BEABHM COc1cc(Cl)cc(-c2cnc[n-]c2=O)c1 ZINC000096312779 343668610 /nfs/dbraw/zinc/66/86/10/343668610.db2.gz HOGJEDWXUYUSIW-UHFFFAOYSA-N -1 3 236.658 2.099 40 0 BEABHM FC(F)(F)c1nc2c([n-]1)nc[nH]c2=S ZINC000307469311 345796873 /nfs/dbraw/zinc/79/68/73/345796873.db2.gz NANLNJJKSCDHSF-UHFFFAOYSA-N -1 3 220.179 2.034 40 0 BEABHM CC1=Cc2ccccc2[C@H]1N[C@@H](C)C(=O)[O-] ZINC000008730580 346684070 /nfs/dbraw/zinc/68/40/70/346684070.db2.gz MTKZXMLVZXNZJB-CABZTGNLSA-N -1 3 217.268 2.207 40 0 BEABHM CCc1c([O-])nc(-c2cccs2)oc1=O ZINC000016161175 347167778 /nfs/dbraw/zinc/16/77/78/347167778.db2.gz LVPZETGKTSGKEN-UHFFFAOYSA-N -1 3 223.253 2.031 40 0 BEABHM O=c1[n-]cncc1-c1c(F)cc(Cl)cc1F ZINC000096312784 347283248 /nfs/dbraw/zinc/28/32/48/347283248.db2.gz WZFKSQRTJYUONO-UHFFFAOYSA-N -1 3 242.612 2.369 40 0 BEABHM O=C([O-])[C@H](c1cccs1)N1CCCCC1 ZINC000016764555 362926026 /nfs/dbraw/zinc/92/60/26/362926026.db2.gz MMKRGDXZJNXJJH-JTQLQIEISA-N -1 3 225.313 2.360 40 0 BEABHM Cc1ccc(Cc2n[n-]c(=S)[nH]c2=O)cc1 ZINC000032604263 350427947 /nfs/dbraw/zinc/42/79/47/350427947.db2.gz SJJVYWQIVKZVMX-UHFFFAOYSA-N -1 3 233.296 2.139 40 0 BEABHM NC(=O)[N-]C(=O)Oc1cccc2ccccc21 ZINC000001747631 181255572 /nfs/dbraw/zinc/25/55/72/181255572.db2.gz WXXGKOWPGNVNBD-UHFFFAOYSA-N -1 3 230.223 2.007 40 0 BEABHM Cc1cc2c(cc1C)CN(CCC(=O)[O-])C2 ZINC000000559709 356606040 /nfs/dbraw/zinc/60/60/40/356606040.db2.gz FLUUQHHMMLCYCD-UHFFFAOYSA-N -1 3 219.284 2.094 40 0 BEABHM O=c1cc(-c2ccccc2)nc(C2CC2)[n-]1 ZINC000006694713 360599813 /nfs/dbraw/zinc/59/98/13/360599813.db2.gz WTUMFJZFOIWNCB-UHFFFAOYSA-N -1 3 212.252 2.314 40 0 BEABHM CC(C)NC(=S)Nc1ccccc1[O-] ZINC000047080977 368332206 /nfs/dbraw/zinc/33/22/06/368332206.db2.gz WRBYUYVLIGFZAO-UHFFFAOYSA-N -1 3 210.302 2.087 40 0 BEABHM O=C(NC1CC1)c1ccc2[n-]c(Cl)nc2c1 ZINC000225974413 182099837 /nfs/dbraw/zinc/09/98/37/182099837.db2.gz JHLCVUMPNAAEOZ-UHFFFAOYSA-N -1 3 235.674 2.109 40 0 BEABHM O=C([N-]c1nc2ccccc2[nH]1)C(F)(F)F ZINC000013284826 182398351 /nfs/dbraw/zinc/39/83/51/182398351.db2.gz DEBMOHFVGJVHLV-UHFFFAOYSA-N -1 3 229.161 2.064 40 0 BEABHM COC(=O)c1ccc([O-])cc1C1(Cl)CC1 ZINC000001590298 383908608 /nfs/dbraw/zinc/90/86/08/383908608.db2.gz HGQRLGAFFRMMDP-UHFFFAOYSA-N -1 3 226.659 2.407 40 0 BEABHM O=C([N-]c1nncs1)c1cc(F)ccc1F ZINC000019074472 384510321 /nfs/dbraw/zinc/51/03/21/384510321.db2.gz UYWSWDVEUDMHLC-UHFFFAOYSA-N -1 3 241.222 2.069 40 0 BEABHM N[C@@H](C(=O)[O-])c1ccc2c(c1)Cc1ccccc1-2 ZINC000199810713 384553762 /nfs/dbraw/zinc/55/37/62/384553762.db2.gz PUJYGBFOCULTQO-CQSZACIVSA-N -1 3 239.274 2.342 40 0 BEABHM Cc1ccc([C@@H](N)C(=O)[O-])c2ccccc12 ZINC000199810425 384561740 /nfs/dbraw/zinc/56/17/40/384561740.db2.gz LIJRJVOMQPVFMT-GFCCVEGCSA-N -1 3 215.252 2.233 40 0 BEABHM C[C@](C(=O)[O-])(c1cccs1)N1CCCC1 ZINC000070453225 384563848 /nfs/dbraw/zinc/56/38/48/384563848.db2.gz WVTPVDNRXHFRSE-LLVKDONJSA-N -1 3 225.313 2.144 40 0 BEABHM COC(=O)c1ccc([O-])c2ccccc12 ZINC000021984020 384715968 /nfs/dbraw/zinc/71/59/68/384715968.db2.gz IVAXJJJTBDVHEA-UHFFFAOYSA-N -1 3 202.209 2.332 40 0 BEABHM COC(=O)c1cc([O-])c2cc(N(C)C)ccc2c1 ZINC000095635503 385871708 /nfs/dbraw/zinc/87/17/08/385871708.db2.gz NGYJVUQZTJCWLD-UHFFFAOYSA-N -1 3 245.278 2.398 40 0 BEABHM CC(=O)Nc1ccc([O-])c(Br)c1 ZINC000001596846 322810409 /nfs/dbraw/zinc/81/04/09/322810409.db2.gz YZUMPSIXWJTNQM-UHFFFAOYSA-N -1 3 230.061 2.113 40 0 BEABHM CCOC(=O)c1ccc(Cl)cc1[O-] ZINC000035101684 170296235 /nfs/dbraw/zinc/29/62/35/170296235.db2.gz FTBFROUATIILHB-UHFFFAOYSA-N -1 3 200.621 2.222 40 0 BEABHM CCOC(=O)c1c[n-]nc1-c1cccs1 ZINC000044200481 170301032 /nfs/dbraw/zinc/30/10/32/170301032.db2.gz QBCRXGHRXHVKQS-UHFFFAOYSA-N -1 3 222.269 2.315 40 0 BEABHM CNCc1ncc(-c2ccccc2C(=O)[O-])s1 ZINC000257314429 173397509 /nfs/dbraw/zinc/39/75/09/173397509.db2.gz UWXSDHBEAVARLA-UHFFFAOYSA-N -1 3 248.307 2.228 40 0 BEABHM O=c1[n-]cncc1Oc1cccc(Cl)c1 ZINC000025984408 712354811 /nfs/dbraw/zinc/35/48/11/712354811.db2.gz BCUHLBGBTBCTIX-UHFFFAOYSA-N -1 3 222.631 2.216 40 0 BEABHM CCC(CC)(c1nnn[n-]1)c1ccccc1 ZINC000006591672 168332681 /nfs/dbraw/zinc/33/26/81/168332681.db2.gz XCDDQZHRZLFVQK-UHFFFAOYSA-N -1 3 216.288 2.306 40 0 BEABHM CCC(CC)(c1nn[n-]n1)c1ccccc1 ZINC000006591672 168332684 /nfs/dbraw/zinc/33/26/84/168332684.db2.gz XCDDQZHRZLFVQK-UHFFFAOYSA-N -1 3 216.288 2.306 40 0 BEABHM CSc1nc2[n-]c(SC)nc(Cl)c-2n1 ZINC000004429586 342748131 /nfs/dbraw/zinc/74/81/31/342748131.db2.gz RAJBHQGAQVYCST-UHFFFAOYSA-N -1 3 246.748 2.450 40 0 BEABHM CSc1nc2nc(SC)[n-]c(Cl)c-2n1 ZINC000004429586 342748132 /nfs/dbraw/zinc/74/81/32/342748132.db2.gz RAJBHQGAQVYCST-UHFFFAOYSA-N -1 3 246.748 2.450 40 0 BEABHM CSc1nc2nc(SC)nc(Cl)c2[n-]1 ZINC000004429586 342748133 /nfs/dbraw/zinc/74/81/33/342748133.db2.gz RAJBHQGAQVYCST-UHFFFAOYSA-N -1 3 246.748 2.450 40 0 BEABHM CSc1nc2c([n-]1)nc(SC)nc2Cl ZINC000004429586 342748134 /nfs/dbraw/zinc/74/81/34/342748134.db2.gz RAJBHQGAQVYCST-UHFFFAOYSA-N -1 3 246.748 2.450 40 0 BEABHM COCc1c(C)[n-]c2ccc(N(C)C)cc2c1=O ZINC000004771926 342751769 /nfs/dbraw/zinc/75/17/69/342751769.db2.gz HYMPQMSSBWQTSZ-UHFFFAOYSA-N -1 3 246.310 2.049 40 0 BEABHM Cc1[nH]c2ccccc2c1C1=C([O-])C(=O)NC1=O ZINC000071257714 343643859 /nfs/dbraw/zinc/64/38/59/343643859.db2.gz MDJXLVCUGTYLBC-UHFFFAOYSA-N -1 3 242.234 2.242 40 0 BEABHM COc1ncccc1-c1ccc([O-])c(C=O)c1 ZINC000096312826 343669830 /nfs/dbraw/zinc/66/98/30/343669830.db2.gz LFKGCECGGUPNRH-UHFFFAOYSA-N -1 3 229.235 2.275 40 0 BEABHM CC(C)Oc1ccc(-c2cnc[n-]c2=O)cc1F ZINC000096312693 343669948 /nfs/dbraw/zinc/66/99/48/343669948.db2.gz LFZXDKAQDYKRRB-UHFFFAOYSA-N -1 3 248.257 2.363 40 0 BEABHM COc1cc(Cl)ccc1-c1cnc[n-]c1=O ZINC000096312722 343669999 /nfs/dbraw/zinc/66/99/99/343669999.db2.gz ZWIJZZHXLYDQPJ-UHFFFAOYSA-N -1 3 236.658 2.099 40 0 BEABHM Cc1cnc(NC2CCCCC2)[n-]c1=O ZINC000408980259 346357580 /nfs/dbraw/zinc/35/75/80/346357580.db2.gz QDUHVCAHYXJYFE-UHFFFAOYSA-N -1 3 207.277 2.235 40 0 BEABHM CC[C@H](N[C@H]1C=Cc2ccccc21)C(=O)[O-] ZINC000008730598 346563310 /nfs/dbraw/zinc/56/33/10/346563310.db2.gz IQHUSHSXPCEVKW-RYUDHWBXSA-N -1 3 217.268 2.207 40 0 BEABHM CC(=O)Oc1ccc([O-])c(Br)c1 ZINC000039957464 188292366 /nfs/dbraw/zinc/29/23/66/188292366.db2.gz ICDSCYXTYJSVTP-UHFFFAOYSA-N -1 3 231.045 2.080 40 0 BEABHM O=c1[n-]cncc1Oc1ccccc1F ZINC000685936273 538755003 /nfs/dbraw/zinc/75/50/03/538755003.db2.gz OFBTXGUTVKSDTL-UHFFFAOYSA-N -1 3 206.176 2.114 40 0 BEABHM Cc1[n-][nH]c(=O)c1CCc1ccccc1 ZINC000031775994 368668414 /nfs/dbraw/zinc/66/84/14/368668414.db2.gz SWKHSLCZHVARFC-UHFFFAOYSA-N -1 3 202.257 2.209 40 0 BEABHM Nc1cc(C(=O)c2ccccc2)ccc1[O-] ZINC000005338314 369016338 /nfs/dbraw/zinc/01/63/38/369016338.db2.gz QPPJJQOUDGSRPN-UHFFFAOYSA-N -1 3 213.236 2.205 40 0 BEABHM Cc1ccc(Nc2cc(=O)[n-]c(=S)[nH]2)cc1 ZINC000018182700 369775708 /nfs/dbraw/zinc/77/57/08/369775708.db2.gz LWXSNOAJMDZUIC-UHFFFAOYSA-N -1 3 233.296 2.485 40 0 BEABHM [O-]c1ccc(C(F)(F)C(F)(F)F)nc1 ZINC000306145866 183266910 /nfs/dbraw/zinc/26/69/10/183266910.db2.gz UCCMEYHMWQYRKR-UHFFFAOYSA-N -1 3 213.105 2.441 40 0 BEABHM CCCOc1ccc(-c2cnc[n-]c2=O)cc1 ZINC000096301879 169316718 /nfs/dbraw/zinc/31/67/18/169316718.db2.gz GNUKPUWEJRPCPA-UHFFFAOYSA-N -1 3 230.267 2.226 40 0 BEABHM N[C@H](C(=O)[O-])c1ccc2c(c1)Cc1ccccc1-2 ZINC000072196548 384455082 /nfs/dbraw/zinc/45/50/82/384455082.db2.gz PUJYGBFOCULTQO-AWEZNQCLSA-N -1 3 239.274 2.342 40 0 BEABHM Cc1cc(CCC(=O)[O-])cc([C@H]2CCCN2C)n1 ZINC000072384583 384499645 /nfs/dbraw/zinc/49/96/45/384499645.db2.gz WYWSUISYDFUGLB-CYBMUJFWSA-N -1 3 248.326 2.174 40 0 BEABHM COc1ccc([C@H]2CCC(=O)C=C2[O-])cc1OC ZINC000101704683 384685852 /nfs/dbraw/zinc/68/58/52/384685852.db2.gz ASYTWWXTCSYMME-LLVKDONJSA-N -1 3 248.278 2.110 40 0 BEABHM COc1ccc([C@H]2CCC([O-])=CC2=O)cc1OC ZINC000101704683 384685859 /nfs/dbraw/zinc/68/58/59/384685859.db2.gz ASYTWWXTCSYMME-LLVKDONJSA-N -1 3 248.278 2.110 40 0 BEABHM 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