smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)C(=O)[N-]C(=S)N=C1Cc1ccccc1 ZINC000034073061 187257242 /nfs/dbraw/zinc/25/72/42/187257242.db2.gz LWCDBZQFGQBNKL-CSKARUKUSA-N -1 3 246.335 2.058 1 0 BEAFHM Cc1[n-]c2nc(=O)oc-2cc1-c1ccncc1 ZINC000013733715 180114924 /nfs/dbraw/zinc/11/49/24/180114924.db2.gz VMQJWCHIXZOEAB-UHFFFAOYSA-N -1 3 227.223 2.299 1 0 BEAFHM O=C1[N-]C(=O)c2c1ccc1[nH]c3ccccc3c12 ZINC000028568678 188283909 /nfs/dbraw/zinc/28/39/09/188283909.db2.gz AGFYXNWRDSDSRA-UHFFFAOYSA-N -1 3 236.230 2.205 1 0 in-vivo BEAFHM CCCC[C@]1(c2cccc(C)c2)NC(=O)[N-]C1=O ZINC000013761052 169015818 /nfs/dbraw/zinc/01/58/18/169015818.db2.gz GILINUGWAVSGLZ-CQSZACIVSA-N -1 3 246.310 2.220 1 0 BEAFHM [O-]c1cccc2c1n[nH]c2-c1ccc(O)cc1O ZINC000058538460 183264397 /nfs/dbraw/zinc/26/43/97/183264397.db2.gz OECXJDGEYSEAHN-UHFFFAOYSA-N -1 3 242.234 2.347 1 0 BEAFHM CCOC(=O)c1oc2cc(O)cc([O-])c2c1C ZINC000096933635 170310157 /nfs/dbraw/zinc/31/01/57/170310157.db2.gz YKPZDWMBZZOGNL-UHFFFAOYSA-N -1 3 236.223 2.329 1 0 BEAFHM COc1cc2nc(=O)[n-]c(C(C)C)c2cc1OC ZINC000029215118 175027361 /nfs/dbraw/zinc/02/73/61/175027361.db2.gz WZAZRVKZPJILML-UHFFFAOYSA-N -1 3 248.282 2.064 1 0 BEAFHM COc1ccc2cc(C)c3c(c2c1)C(=O)[N-]C3=O ZINC000045245513 175223657 /nfs/dbraw/zinc/22/36/57/175223657.db2.gz KGRXTFGXOYVKRL-UHFFFAOYSA-N -1 3 241.246 2.040 1 0 BEAFHM COc1c(C)cc2ccc([O-])c(C=O)c2c1O ZINC000014439251 560221492 /nfs/dbraw/zinc/22/14/92/560221492.db2.gz SITNBMVOMZOXOP-UHFFFAOYSA-N -1 3 232.235 2.381 1 0 biogenic,in-vitro BEAFHM CCNc1nnc(-c2ccccc2[O-])s1 ZINC000103277946 170179086 /nfs/dbraw/zinc/17/90/86/170179086.db2.gz CPYHMTXUWVVWSB-UHFFFAOYSA-N -1 3 221.285 2.343 1 0 BEAFHM C[C@H](c1ccc(-c2ccccn2)o1)N([O-])C(N)=O ZINC000011688457 177031997 /nfs/dbraw/zinc/03/19/97/177031997.db2.gz ZZYYAJQBEKNROQ-MRVPVSSYSA-N -1 3 247.254 2.173 1 0 BEAFHM Cc1c([O-])c(C)c2c(c1O)C(=O)C[C@H](C)O2 ZINC000015118042 560228509 /nfs/dbraw/zinc/22/85/09/560228509.db2.gz MDVVLGWXQJTHLW-YFKPBYRVSA-N -1 3 222.240 2.068 1 0 biogenic,in-vitro BEAFHM CC(=O)c1cc2c(cc1[O-])O[C@@H]1[C@H](C)CO[C@H]21 ZINC000015266037 560229986 /nfs/dbraw/zinc/22/99/86/560229986.db2.gz CVBFRNFTZXHUAN-AJJMPYILSA-N -1 3 234.251 2.063 1 0 biogenic,in-vitro BEAFHM Cc1cc(C)c2c(=O)[n-]c(-c3ccco3)nc2n1 ZINC000040916573 187263939 /nfs/dbraw/zinc/26/39/39/187263939.db2.gz MACHSMDOCKSMSK-UHFFFAOYSA-N -1 3 241.250 2.195 1 0 BEAFHM C[C@@H](c1cc2ccncc2s1)N([O-])C(N)=O ZINC000029230088 176012715 /nfs/dbraw/zinc/01/27/15/176012715.db2.gz PNGYXKNGJPQVBP-LURJTMIESA-N -1 3 237.284 2.127 1 0 BEAFHM C[C@@H](c1cc2ncccc2s1)N([O-])C(N)=O ZINC000029222829 176013035 /nfs/dbraw/zinc/01/30/35/176013035.db2.gz FZKQNXKIBNCEHA-LURJTMIESA-N -1 3 237.284 2.127 1 0 BEAFHM C[C@H](c1cc2ccccc2n1C)N([O-])C(N)=O ZINC000013762764 177032055 /nfs/dbraw/zinc/03/20/55/177032055.db2.gz RWYJZLHQTSAZEC-MRVPVSSYSA-N -1 3 233.271 2.009 1 0 BEAFHM C[C@H](c1cn(C)c2ccccc12)N([O-])C(N)=O ZINC000013762768 177051671 /nfs/dbraw/zinc/05/16/71/177051671.db2.gz LENVEWKCVMWJDA-MRVPVSSYSA-N -1 3 233.271 2.009 1 0 BEAFHM CCCCc1nc(-c2ccncc2)cc(=O)[n-]1 ZINC000103245673 187291273 /nfs/dbraw/zinc/29/12/73/187291273.db2.gz XKFAKPKBVZBZRX-UHFFFAOYSA-N -1 3 229.283 2.175 1 0 BEAFHM COc1cc([O-])c(-c2cc(C)[nH]n2)c(OC)c1 ZINC000084602748 188317026 /nfs/dbraw/zinc/31/70/26/188317026.db2.gz KICUMULTJKEIEU-UHFFFAOYSA-N -1 3 234.255 2.108 1 0 BEAFHM CCCCn1c(=O)c2[n-]cnc2c2cccnc21 ZINC000101342268 169034795 /nfs/dbraw/zinc/03/47/95/169034795.db2.gz WGARNSAENPVUFG-UHFFFAOYSA-N -1 3 242.282 2.437 1 0 BEAFHM CCCCn1c(=O)c2nc[n-]c2c2cccnc21 ZINC000101342268 169034796 /nfs/dbraw/zinc/03/47/96/169034796.db2.gz WGARNSAENPVUFG-UHFFFAOYSA-N -1 3 242.282 2.437 1 0 BEAFHM CCCCn1c([O-])c2ncnc-2c2cccnc21 ZINC000101342268 169034799 /nfs/dbraw/zinc/03/47/99/169034799.db2.gz WGARNSAENPVUFG-UHFFFAOYSA-N -1 3 242.282 2.437 1 0 BEAFHM CN1CCCC[C@H]1CC(=O)c1ccc([O-])cc1 ZINC000014660065 173008077 /nfs/dbraw/zinc/00/80/77/173008077.db2.gz DZUIOQIFAIDHJH-LBPRGKRZSA-N -1 3 233.311 2.449 1 0 endogenous,in-man BEAFHM C[C@@H](c1cc2ccccc2n1C)N([O-])C(N)=O ZINC000013762766 176013181 /nfs/dbraw/zinc/01/31/81/176013181.db2.gz RWYJZLHQTSAZEC-QMMMGPOBSA-N -1 3 233.271 2.009 1 0 BEAFHM NC(=O)N([O-])Cc1ccc(-c2ccccc2)o1 ZINC000000010360 181249044 /nfs/dbraw/zinc/24/90/44/181249044.db2.gz HKSNDXSPNCTNCF-UHFFFAOYSA-N -1 3 232.239 2.217 1 0 BEAFHM CN1CCCC[C@@H]1CC(=O)c1ccc([O-])cc1 ZINC000014660062 173004429 /nfs/dbraw/zinc/00/44/29/173004429.db2.gz DZUIOQIFAIDHJH-GFCCVEGCSA-N -1 3 233.311 2.449 1 0 endogenous,in-man BEAFHM C[C@@H](c1cc2ccccc2o1)N([O-])C(N)=O ZINC000000024608 176013296 /nfs/dbraw/zinc/01/32/96/176013296.db2.gz HZBNCXPGQZKMRB-ZETCQYMHSA-N -1 3 220.228 2.264 1 0 BEAFHM C[C@@H](c1nc2ccccc2s1)N([O-])C(N)=O ZINC000000010177 176039320 /nfs/dbraw/zinc/03/93/20/176039320.db2.gz WMWPVPCFNRZCQH-LURJTMIESA-N -1 3 237.284 2.127 1 0 BEAFHM C[C@H](c1cc2ccncc2s1)N([O-])C(N)=O ZINC000029230080 177031825 /nfs/dbraw/zinc/03/18/25/177031825.db2.gz PNGYXKNGJPQVBP-ZCFIWIBFSA-N -1 3 237.284 2.127 1 0 BEAFHM CC(C)Cc1nc(-c2ccncc2)cc(=O)[n-]1 ZINC000103245677 187291572 /nfs/dbraw/zinc/29/15/72/187291572.db2.gz RINMEARBKHAZDV-UHFFFAOYSA-N -1 3 229.283 2.030 1 0 BEAFHM [O-]c1c2[nH]ccc2c(O)cc1Br ZINC000013379439 183256347 /nfs/dbraw/zinc/25/63/47/183256347.db2.gz QLTYFQFIBAIEHN-UHFFFAOYSA-N -1 3 228.045 2.342 1 0 BEAFHM [O-]c1cc(Br)c(O)c2[nH]ccc21 ZINC000013379439 183256348 /nfs/dbraw/zinc/25/63/48/183256348.db2.gz QLTYFQFIBAIEHN-UHFFFAOYSA-N -1 3 228.045 2.342 1 0 BEAFHM CCCC[C@@H]1OC(=O)c2c1c([O-])ccc2O ZINC000033830754 560088602 /nfs/dbraw/zinc/08/86/02/560088602.db2.gz QTMNSNQNVBIAJF-VIFPVBQESA-N -1 3 222.240 2.500 1 0 biogenic,in-vitro BEAFHM O=C(Nc1cc(O)cc(O)c1)c1ccc([O-])cc1 ZINC000096284008 182350146 /nfs/dbraw/zinc/35/01/46/182350146.db2.gz VMZWSJHGOHPDCE-UHFFFAOYSA-N -1 3 245.234 2.056 1 0 BEAFHM O=c1c2n[n-]nc2oc2cc3c(cc21)CCCC3 ZINC000100837190 183254996 /nfs/dbraw/zinc/25/49/96/183254996.db2.gz PBJRKDDIPQHDOW-UHFFFAOYSA-N -1 3 241.250 2.307 1 0 BEAFHM O=c1c2n[n-]nc2oc2ccc3c(c21)CCCC3 ZINC000101263643 183255752 /nfs/dbraw/zinc/25/57/52/183255752.db2.gz AQSGOECVZHUDCZ-UHFFFAOYSA-N -1 3 241.250 2.307 1 0 BEAFHM Cc1cccc2c1[N-]C(=S)[C@@H]1CCCN1C2=O ZINC000006523177 179220278 /nfs/dbraw/zinc/22/02/78/179220278.db2.gz VCCTWBYAFGXJEE-JTQLQIEISA-N -1 3 246.335 2.353 1 0 BEAFHM O=C(Nc1cc([O-])ccc1Cl)c1cnccn1 ZINC000040972960 182349873 /nfs/dbraw/zinc/34/98/73/182349873.db2.gz IYMNBSXANPDIIQ-UHFFFAOYSA-N -1 3 249.657 2.088 1 0 BEAFHM CCCCc1ccc([C@@H](C)N([O-])C(N)=O)o1 ZINC000013762865 169021903 /nfs/dbraw/zinc/02/19/03/169021903.db2.gz YZFZZHNVTXWCDD-MRVPVSSYSA-N -1 3 226.276 2.453 1 0 BEAFHM CCCC[C@]1(c2ccc(C)cc2)NC(=O)[N-]C1=O ZINC000013761054 169016470 /nfs/dbraw/zinc/01/64/70/169016470.db2.gz MPVAUBUISPJQRU-CQSZACIVSA-N -1 3 246.310 2.220 1 0 BEAFHM Cc1[n-]c(=O)nc2ccc(N3CCCCC3)cc12 ZINC000029214162 132334410 /nfs/dbraw/zinc/33/44/10/132334410.db2.gz IYXIWWQVEYXYHG-UHFFFAOYSA-N -1 3 243.310 2.222 1 0 BEAFHM C[C@@H](c1ccc(-c2ccccn2)o1)N([O-])C(N)=O ZINC000000010350 176012742 /nfs/dbraw/zinc/01/27/42/176012742.db2.gz ZZYYAJQBEKNROQ-QMMMGPOBSA-N -1 3 247.254 2.173 1 0 BEAFHM C[C@H](c1cc2ccccc2o1)N([O-])C(N)=O ZINC000011688185 177032005 /nfs/dbraw/zinc/03/20/05/177032005.db2.gz HZBNCXPGQZKMRB-SSDOTTSWSA-N -1 3 220.228 2.264 1 0 BEAFHM COc1c(O)c(C)cc2ccc([O-])c(C=O)c21 ZINC000000022501 560176760 /nfs/dbraw/zinc/17/67/60/560176760.db2.gz KCZYFSGCRGWJHZ-UHFFFAOYSA-N -1 3 232.235 2.381 1 0 biogenic,in-vitro BEAFHM NC(=O)N([O-])Cc1ccc(Oc2ccccc2)o1 ZINC000013762921 181249825 /nfs/dbraw/zinc/24/98/25/181249825.db2.gz CJPUJPIFNBURSZ-UHFFFAOYSA-N -1 3 248.238 2.342 1 0 BEAFHM [O-]C1=C(O)c2nc3ccc(F)cc3nc21 ZINC000101491604 183024271 /nfs/dbraw/zinc/02/42/71/183024271.db2.gz PTBHOKXSPZHBPB-UHFFFAOYSA-N -1 3 204.160 2.024 1 0 BEAFHM [O-]C1=C(O)c2nc3cc(F)ccc3nc21 ZINC000101491604 183024273 /nfs/dbraw/zinc/02/42/73/183024273.db2.gz PTBHOKXSPZHBPB-UHFFFAOYSA-N -1 3 204.160 2.024 1 0 BEAFHM CCCCc1ccc([C@H](C)N([O-])C(N)=O)o1 ZINC000013762867 169022988 /nfs/dbraw/zinc/02/29/88/169022988.db2.gz YZFZZHNVTXWCDD-QMMMGPOBSA-N -1 3 226.276 2.453 1 0 BEAFHM CCCN1CCO[C@H](c2ccc(F)c([O-])c2)C1 ZINC000028957399 169204703 /nfs/dbraw/zinc/20/47/03/169204703.db2.gz GGNXXNYKGWVORA-ZDUSSCGKSA-N -1 3 239.290 2.315 1 0 BEAFHM O=S1(=O)c2ccccc2Oc2cccc([O-])c21 ZINC000026252466 182916534 /nfs/dbraw/zinc/91/65/34/182916534.db2.gz WOPRTWANTJDXOX-UHFFFAOYSA-N -1 3 248.259 2.331 1 0 BEAFHM c1ccc(-c2cccc(Cc3nnn[n-]3)c2)cc1 ZINC000026991797 183379801 /nfs/dbraw/zinc/37/98/01/183379801.db2.gz ULJAFCCXHYJIRN-UHFFFAOYSA-N -1 3 236.278 2.458 1 0 BEAFHM c1ccc(-c2cccc(Cc3nn[n-]n3)c2)cc1 ZINC000026991797 183379802 /nfs/dbraw/zinc/37/98/02/183379802.db2.gz ULJAFCCXHYJIRN-UHFFFAOYSA-N -1 3 236.278 2.458 1 0 BEAFHM COc1cc2cc(C)oc(=O)c2c([O-])c1Cl ZINC000013386220 560216342 /nfs/dbraw/zinc/21/63/42/560216342.db2.gz UZRGHYXMRXHKKS-UHFFFAOYSA-N -1 3 240.642 2.469 1 0 biogenic,in-vitro BEAFHM Cc1cc2oc3n[n-]nc3c(=O)c2cc1C ZINC000100836416 178306600 /nfs/dbraw/zinc/30/66/00/178306600.db2.gz SRHCEXFUGKBOBW-UHFFFAOYSA-N -1 3 215.212 2.045 1 0 BEAFHM CC(=O)c1cc2cc([C@@H](C)CO)oc2cc1[O-] ZINC000223620111 290688104 /nfs/dbraw/zinc/68/81/04/290688104.db2.gz QCEIHDRWAFKZDA-ZETCQYMHSA-N -1 3 234.251 2.437 1 0 biogenic BEAFHM NC(=O)N([O-])[C@@H]1COc2ccc3ccccc3c21 ZINC000013760605 181249101 /nfs/dbraw/zinc/24/91/01/181249101.db2.gz VXAMNSXEWXFJSU-SNVBAGLBSA-N -1 3 244.250 2.043 1 0 BEAFHM NC(=O)N([O-])[C@H]1COc2ccc3ccccc3c21 ZINC000013760606 181249228 /nfs/dbraw/zinc/24/92/28/181249228.db2.gz VXAMNSXEWXFJSU-JTQLQIEISA-N -1 3 244.250 2.043 1 0 BEAFHM CCCC[C@]1(c2ccccc2C)NC(=O)[N-]C1=O ZINC000013761050 169016145 /nfs/dbraw/zinc/01/61/45/169016145.db2.gz XZXAVYBYAYLCTE-CQSZACIVSA-N -1 3 246.310 2.220 1 0 BEAFHM [O-]c1[nH]c(=S)nc2nc(-c3ccccc3)[nH]c21 ZINC000013756638 183307417 /nfs/dbraw/zinc/30/74/17/183307417.db2.gz SPKQQINEKCOXTJ-UHFFFAOYSA-N -1 3 244.279 2.388 1 0 BEAFHM C[C@H](c1nc2ccccc2s1)N([O-])C(N)=O ZINC000011687904 177054414 /nfs/dbraw/zinc/05/44/14/177054414.db2.gz WMWPVPCFNRZCQH-ZCFIWIBFSA-N -1 3 237.284 2.127 1 0 BEAFHM [O-]c1ccc(O)cc1Cc1cc(O)ccc1O ZINC000016887869 183276548 /nfs/dbraw/zinc/27/65/48/183276548.db2.gz DQNNQZZUNZBFCF-UHFFFAOYSA-N -1 3 232.235 2.100 1 0 BEAFHM CC[C@@]1(c2ccc(N)cc2)CCC(=O)C=C1[O-] ZINC000102414718 171216016 /nfs/dbraw/zinc/21/60/16/171216016.db2.gz YEOKEVKRCVAXDK-AWEZNQCLSA-N -1 3 231.295 2.239 1 0 BEAFHM CC[C@@]1(c2ccc(N)cc2)CCC([O-])=CC1=O ZINC000102414718 171216020 /nfs/dbraw/zinc/21/60/20/171216020.db2.gz YEOKEVKRCVAXDK-AWEZNQCLSA-N -1 3 231.295 2.239 1 0 BEAFHM COc1cc(O)cc2c1-c1ccc([O-])cc1C2=O ZINC000014808081 175005219 /nfs/dbraw/zinc/00/52/19/175005219.db2.gz GLMNDDJSYQXNSY-UHFFFAOYSA-N -1 3 242.230 2.318 1 0 BEAFHM [O-]c1ccc(Cn2cc[nH]c2=S)cc1F ZINC000013776329 183273332 /nfs/dbraw/zinc/27/33/32/183273332.db2.gz KLQIKJGTTNJPKN-UHFFFAOYSA-N -1 3 224.260 2.439 1 0 BEAFHM C[C@@H](c1cn(C)c2ccccc12)N([O-])C(N)=O ZINC000013762770 176035503 /nfs/dbraw/zinc/03/55/03/176035503.db2.gz LENVEWKCVMWJDA-QMMMGPOBSA-N -1 3 233.271 2.009 1 0 BEAFHM COc1cc(O)cc2c1-c1c(cccc1[O-])C2=O ZINC000014808071 560226367 /nfs/dbraw/zinc/22/63/67/560226367.db2.gz BNLICISMBGNGFN-UHFFFAOYSA-N -1 3 242.230 2.318 1 0 biogenic,in-vitro BEAFHM CCCN1CCO[C@@H](c2ccc(F)c([O-])c2)C1 ZINC000028957396 169205957 /nfs/dbraw/zinc/20/59/57/169205957.db2.gz GGNXXNYKGWVORA-CYBMUJFWSA-N -1 3 239.290 2.315 1 0 BEAFHM CCOC(=O)c1sc(C(C)(C)C)nc1[O-] ZINC000169342577 170310808 /nfs/dbraw/zinc/31/08/08/170310808.db2.gz OIWDWVGFAOZUBS-UHFFFAOYSA-N -1 3 229.301 2.323 1 0 BEAFHM NC(=O)N([O-])Cc1cc2ccccc2s1 ZINC000029572103 181249336 /nfs/dbraw/zinc/24/93/36/181249336.db2.gz AGYNYQIKNDGVQT-UHFFFAOYSA-N -1 3 222.269 2.171 1 0 BEAFHM [O-]c1cc(CO)ccc1Oc1cccc(F)n1 ZINC000095572835 183165972 /nfs/dbraw/zinc/16/59/72/183165972.db2.gz NMWXHOPAMOMVFD-UHFFFAOYSA-N -1 3 235.214 2.211 1 0 BEAFHM C[C@H](c1cc2ncccc2s1)N([O-])C(N)=O ZINC000029222824 177032301 /nfs/dbraw/zinc/03/23/01/177032301.db2.gz FZKQNXKIBNCEHA-ZCFIWIBFSA-N -1 3 237.284 2.127 1 0 BEAFHM