smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name S=c1[n-]nc(NN=Cc2ccc(Br)cc2)[n-]1 ZINC000006331911 170192768 /nfs/dbraw/zinc/19/27/68/170192768.db2.gz VWAZDRTULWNHSC-VZUCSPMQSA-N -2 3 298.169 2.676 10 30 CFEEHL N#Cc1cc([O-])cc(-c2cc(C(=O)[O-])ccc2F)c1 ZINC000065341561 303185383 /nfs/dbraw/zinc/18/53/83/303185383.db2.gz KXJIRBVMJCLOGJ-UHFFFAOYSA-N -2 3 257.220 2.768 10 30 CFEEHL O=C(/C=C/c1ccc(O)cc1)c1c([O-])cccc1[O-] ZINC000039330081 560081820 /nfs/dbraw/zinc/08/18/20/560081820.db2.gz RRDVFNRGHCRJJQ-RMKNXTFCSA-N -2 3 256.257 2.700 10 30 biogenic,in-vitro CFEEHL COC1=CC[C@H](/C=C/C(=O)c2ccc([O-])cc2[O-])C=C1 ZINC000098090959 375601847 /nfs/dbraw/zinc/60/18/47/375601847.db2.gz WKFJTWMOXONXLX-VCFDLTMXSA-N -2 3 272.300 2.943 10 30 CFEEHL N#Cc1cc(SC(F)(F)F)cc([O-])c1CC(=O)[O-] ZINC000575392373 382767159 /nfs/dbraw/zinc/76/71/59/382767159.db2.gz WOTQRUPHRCIWBM-UHFFFAOYSA-N -2 3 277.223 2.503 10 30 CFEEHL COc1cc([O-])c(C(=O)/C=C/c2ccc([O-])cc2)cc1C=O ZINC000014612777 560222992 /nfs/dbraw/zinc/22/29/92/560222992.db2.gz CMPZYNFZRHFABH-QPJJXVBHSA-N -2 3 298.294 2.815 10 30 biogenic,in-vitro CFEEHL [O-]/N=C\c1cc(Br)cc(Br)c1[O-] ZINC000098092172 303516804 /nfs/dbraw/zinc/51/68/04/303516804.db2.gz LRNICNSWROUZCF-KMKOMSMNSA-N -2 3 294.930 2.725 10 30 CFEEHL O=C1c2ccc([O-])cc2O/C1=C\c1ccccc1[O-] ZINC000000935988 371654281 /nfs/dbraw/zinc/65/42/81/371654281.db2.gz WEEYRFRNWMFAKW-AUWJEWJLSA-N -2 3 254.241 2.714 10 30 CFEEHL N#Cc1c([O-])cc(C(=O)[O-])cc1SC(F)(F)F ZINC000575392357 382767142 /nfs/dbraw/zinc/76/71/42/382767142.db2.gz VKVZXXUFQWQJCM-UHFFFAOYSA-N -2 3 263.196 2.574 10 30 CFEEHL O=[N+]([O-])c1ccc([O-])c(C=Nc2ccccc2[O-])c1 ZINC000254392370 348301941 /nfs/dbraw/zinc/30/19/41/348301941.db2.gz IVLAJZAWUQXYSU-UHFFFAOYSA-N -2 3 258.233 2.757 10 30 CFEEHL N#Cc1c([O-])ccc(C(=O)[O-])c1SC(F)(F)F ZINC000575392036 382767072 /nfs/dbraw/zinc/76/70/72/382767072.db2.gz MQSHGACDGJQURF-UHFFFAOYSA-N -2 3 263.196 2.574 10 30 CFEEHL S=c1[n-]nc(NN=Cc2cccc(Cl)c2)[n-]1 ZINC000006330977 170192381 /nfs/dbraw/zinc/19/23/81/170192381.db2.gz LUVGWFAHWZGTFP-VZUCSPMQSA-N -2 3 253.718 2.567 10 30 CFEEHL [O-]/N=C/c1cc(Br)cc(Cl)c1[O-] ZINC000253560915 328115618 /nfs/dbraw/zinc/11/56/18/328115618.db2.gz BKURFPBLGDWAMT-XCVCLJGOSA-N -2 3 250.479 2.616 10 30 CFEEHL COC1=CC[C@@H](/C=C\C(=O)c2ccc([O-])cc2[O-])C=C1 ZINC000098090960 375601680 /nfs/dbraw/zinc/60/16/80/375601680.db2.gz WKFJTWMOXONXLX-NJHLSQGMSA-N -2 3 272.300 2.943 10 30 CFEEHL O=C(/C=C/Cc1ccc(O)cc1)c1ccc([O-])cc1[O-] ZINC000211926552 382775864 /nfs/dbraw/zinc/77/58/64/382775864.db2.gz WTGFCAATIZDKKK-HNQUOIGGSA-N -2 3 270.284 2.785 10 30 CFEEHL Cc1nn(-c2ccccc2)c2c1c(=S)[n-]c([O-])c2C#N ZINC000089220370 302726638 /nfs/dbraw/zinc/72/66/38/302726638.db2.gz ONRDPZTUPAUBFF-UHFFFAOYSA-N -2 3 282.328 2.969 10 30 CFEEHL N#Cc1cc([O-])cc(-c2ccc(C(=O)[O-])c(F)c2)c1 ZINC000065341558 303185375 /nfs/dbraw/zinc/18/53/75/303185375.db2.gz YWUFRQCJIPCJIL-UHFFFAOYSA-N -2 3 257.220 2.768 10 30 CFEEHL O=C1C(=Cc2ccc([O-])cc2)OC([O-])=C1c1ccc(O)cc1 ZINC000136143039 378182504 /nfs/dbraw/zinc/18/25/04/378182504.db2.gz ZUNUFYOVWKPTQY-ZROIWOOFSA-N -2 3 296.278 2.965 10 30 CFEEHL N#Cc1cc(C(=O)[O-])c(SC(F)(F)F)cc1[O-] ZINC000575391547 382766677 /nfs/dbraw/zinc/76/66/77/382766677.db2.gz ACTZEEXWQJHOSJ-UHFFFAOYSA-N -2 3 263.196 2.574 10 30 CFEEHL N#Cc1cc([O-])cc(SC(F)(F)F)c1C(=O)[O-] ZINC000514272005 348640596 /nfs/dbraw/zinc/64/05/96/348640596.db2.gz LQNVEPCYPWSWSJ-UHFFFAOYSA-N -2 3 263.196 2.574 10 30 CFEEHL O=C([O-])c1cccc(/N=C/c2cc([O-])ccc2O)c1 ZINC000013732175 372046689 /nfs/dbraw/zinc/04/66/89/372046689.db2.gz VULKLJVTDOSAHQ-OVCLIPMQSA-N -2 3 257.245 2.547 10 30 CFEEHL N#Cc1cc([O-])cc(C(=O)[O-])c1SC(F)(F)F ZINC000575391657 382766722 /nfs/dbraw/zinc/76/67/22/382766722.db2.gz BZSAZZJHJRKYES-UHFFFAOYSA-N -2 3 263.196 2.574 10 30 CFEEHL CC1=C(CCCCC(=O)[O-])C(=O)c2c([O-])cccc2C1=O ZINC000013470362 372028878 /nfs/dbraw/zinc/02/88/78/372028878.db2.gz QMRPDNQZHUUULQ-UHFFFAOYSA-N -2 3 288.299 2.733 10 30 CFEEHL N#Cc1cc([O-])cc2nc(-c3ccc([O-])cc3)oc21 ZINC000000003444 371508278 /nfs/dbraw/zinc/50/82/78/371508278.db2.gz PCWJJXZGAQSUKE-UHFFFAOYSA-N -2 3 252.229 2.778 10 30 CFEEHL CCC(CC)(c1ccc(C#N)cc1)P(=O)([O-])[O-] ZINC000095915018 347699139 /nfs/dbraw/zinc/69/91/39/347699139.db2.gz IEYHPARUZDCPRB-UHFFFAOYSA-N -2 3 253.238 2.751 10 30 CFEEHL S=c1[n-]nc(NN=Cc2ccccc2Cl)[n-]1 ZINC000006335733 170193056 /nfs/dbraw/zinc/19/30/56/170193056.db2.gz AQKOXDIDFCDGQB-VZUCSPMQSA-N -2 3 253.718 2.567 10 30 CFEEHL COC1=CC[C@@H](/C=C/C(=O)c2ccc([O-])cc2[O-])C=C1 ZINC000098090961 375601622 /nfs/dbraw/zinc/60/16/22/375601622.db2.gz WKFJTWMOXONXLX-VKJYCEFSSA-N -2 3 272.300 2.943 10 30 CFEEHL N#Cc1cc([O-])c(CC(=O)[O-])c(SC(F)(F)F)c1 ZINC000575391561 382766793 /nfs/dbraw/zinc/76/67/93/382766793.db2.gz ANHOAGBQMMWSSA-UHFFFAOYSA-N -2 3 277.223 2.503 10 30 CFEEHL N#Cc1c(C(=O)[O-])ccc([O-])c1SC(F)(F)F ZINC000514272515 348640711 /nfs/dbraw/zinc/64/07/11/348640711.db2.gz AOSAMPKVEPCTAJ-UHFFFAOYSA-N -2 3 263.196 2.574 10 30 CFEEHL Cc1cccc([O-])c1/N=C/c1cc(C(=O)[O-])ccc1O ZINC000000050784 371517328 /nfs/dbraw/zinc/51/73/28/371517328.db2.gz YDKGQZQBHKSDPR-LZYBPNLTSA-N -2 3 271.272 2.855 10 30 CFEEHL S=c1[n-]c(NN=Cc2cccc(Br)c2)n[nH]1 ZINC000254493418 383467816 /nfs/dbraw/zinc/46/78/16/383467816.db2.gz RDXFVLSHWKMULQ-UHFFFAOYSA-N -2 3 298.169 2.676 10 30 CFEEHL S=c1[n-]nc(NN=Cc2cccc(Br)c2)[n-]1 ZINC000254493418 383467818 /nfs/dbraw/zinc/46/78/18/383467818.db2.gz RDXFVLSHWKMULQ-UHFFFAOYSA-N -2 3 298.169 2.676 10 30 CFEEHL N#Cc1cc([O-])c([O-])c([N+](=O)[O-])c1C(=O)C1CCCCC1 ZINC000068200500 374024174 /nfs/dbraw/zinc/02/41/74/374024174.db2.gz GSFYCTXUMCGJSL-UHFFFAOYSA-N -2 3 290.275 2.641 10 30 CFEEHL C=C(C)CN(CC)C(=O)Nc1ccc(C(=O)[O-])cc1[O-] ZINC000040547219 174325655 /nfs/dbraw/zinc/32/56/55/174325655.db2.gz DFMYUEFOYWDEDI-UHFFFAOYSA-N -2 3 278.308 2.520 10 30 CFEEHL N#Cc1cc([O-])ccc1-c1noc2cc([O-])ccc21 ZINC000013583545 372034324 /nfs/dbraw/zinc/03/43/24/372034324.db2.gz UYWKBSCMVNKPTK-UHFFFAOYSA-N -2 3 252.229 2.778 10 30 CFEEHL S=c1[n-]nc(NN=Cc2ccc(Cl)cc2)[n-]1 ZINC000006331913 170192709 /nfs/dbraw/zinc/19/27/09/170192709.db2.gz NKWIVUXAVHWTLL-VZUCSPMQSA-N -2 3 253.718 2.567 10 30 CFEEHL O=[N+]([O-])c1ccc([O-])c(/C=N\c2ccc([O-])cc2)c1 ZINC000033246159 372487840 /nfs/dbraw/zinc/48/78/40/372487840.db2.gz DFRWJLZTGVUBMS-ZSOIEALJSA-N -2 3 258.233 2.757 10 30 CFEEHL COC1=CC[C@H](/C=C\C(=O)c2ccc([O-])cc2[O-])C=C1 ZINC000098090958 375601477 /nfs/dbraw/zinc/60/14/77/375601477.db2.gz WKFJTWMOXONXLX-KSHIFHCESA-N -2 3 272.300 2.943 10 30 CFEEHL N#Cc1cccc(-c2ccc(C(=O)[O-])cc2[O-])c1F ZINC000065350571 303201753 /nfs/dbraw/zinc/20/17/53/303201753.db2.gz QHUSAUNTIWAQOQ-UHFFFAOYSA-N -2 3 257.220 2.768 10 30 CFEEHL N#Cc1cc([O-])cc(SC(F)(F)F)c1CC(=O)[O-] ZINC000575391711 382766686 /nfs/dbraw/zinc/76/66/86/382766686.db2.gz HCHQOAJHDASIME-UHFFFAOYSA-N -2 3 277.223 2.503 10 30 CFEEHL