smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([C@H]([NH3+])CC(=O)[O-])c([O-])c1 44216818 572369224 /nfs/dbraw/zinc/36/92/24/572369224.db2.gz VLXPFXNUEXUCAP-MRVPVSSYSA-N -1 3 195.218 1.175 40 10 ADCBHM Cc1ccc([C@@H]([NH3+])CC(=O)[O-])c([O-])c1 44216820 572371128 /nfs/dbraw/zinc/37/11/28/572371128.db2.gz VLXPFXNUEXUCAP-QMMMGPOBSA-N -1 3 195.218 1.175 40 10 ADCBHM CN(C)Cc1cc(F)c(F)cc1[O-] 2540263 342975939 /nfs/dbraw/zinc/97/59/39/342975939.db2.gz VVNLJNPGCNVLMC-UHFFFAOYSA-N -1 3 187.189 1.732 40 10 ADCBHM CC[C@H](NN)c1ccccc1[O-] 19384598 343053989 /nfs/dbraw/zinc/05/39/89/343053989.db2.gz RSGIXYBZMKVMEU-QMMMGPOBSA-N -1 3 166.224 1.307 40 10 ADCBHM CN1CCO[C@@H]1c1ccccc1[O-] 59942366 343349392 /nfs/dbraw/zinc/34/93/92/343349392.db2.gz VOYYOKKUZFMQPX-SNVBAGLBSA-N -1 3 179.219 1.353 40 10 ADCBHM C/C(=C\c1ccc([O-])c(O)c1)[N+](=O)[O-] 13823374 166051864 /nfs/dbraw/zinc/05/18/64/166051864.db2.gz CBBBJLQAIWVLBM-GQCTYLIASA-N -1 3 195.174 1.735 40 10 in-vivo ADCBHM CC(=O)c1cc(O)c([O-])cc1C 104458322 166318960 /nfs/dbraw/zinc/31/89/60/166318960.db2.gz KJPSGEGZFHEACU-UHFFFAOYSA-N -1 3 166.176 1.609 40 10 ADCBHM CC[NH2+]Cc1cc(C(=O)[O-])ccc1[O-] 96530257 167273432 /nfs/dbraw/zinc/27/34/32/167273432.db2.gz UNDGJHJWIQFZCW-UHFFFAOYSA-N -1 3 195.218 1.200 40 10 ADCBHM CCOC(=O)c1c([O-])csc1N 8227786 167366210 /nfs/dbraw/zinc/36/62/10/167366210.db2.gz MWNFUBNNWKPURP-UHFFFAOYSA-N -1 3 187.220 1.213 40 10 ADCBHM CCOC(=O)c1cscc1[O-] 39471572 167375379 /nfs/dbraw/zinc/37/53/79/167375379.db2.gz SIQNJHUATSQPLL-UHFFFAOYSA-N -1 3 172.205 1.630 40 10 ADCBHM COC(=O)c1c([O-])csc1C 85223765 168126579 /nfs/dbraw/zinc/12/65/79/168126579.db2.gz OWTVSGXLWIBBPO-UHFFFAOYSA-N -1 3 172.205 1.549 40 10 ADCBHM COc1c(C(C)=O)ccc([O-])c1O 2573893 168223435 /nfs/dbraw/zinc/22/34/35/168223435.db2.gz YQFVHMURFLVSHG-UHFFFAOYSA-N -1 3 182.175 1.309 40 10 ADCBHM C[C@@H](NN)c1cc(Cl)ccc1[O-] 104562319 168383582 /nfs/dbraw/zinc/38/35/82/168383582.db2.gz MOAYYUAHJBGRCY-RXMQYKEDSA-N -1 3 186.642 1.570 40 10 ADCBHM Cc1ccc([O-])c([C@@H]([NH3+])CC(=O)[O-])c1 44197146 168829854 /nfs/dbraw/zinc/82/98/54/168829854.db2.gz ABIMHPOXNOAVDA-QMMMGPOBSA-N -1 3 195.218 1.175 40 10 ADCBHM Cc1cccc([C@@H]([NH3+])CC(=O)[O-])c1[O-] 44197153 168872461 /nfs/dbraw/zinc/87/24/61/168872461.db2.gz YYHMTKAWAGRLSM-QMMMGPOBSA-N -1 3 195.218 1.175 40 10 ADCBHM NNCc1c([O-])ccc2ccccc12 89211799 169236562 /nfs/dbraw/zinc/23/65/62/169236562.db2.gz LHLOQXNUIPWNGT-UHFFFAOYSA-N -1 3 188.230 1.509 40 10 ADCBHM NNCc1cc(Cl)ccc1[O-] 83251920 169236896 /nfs/dbraw/zinc/23/68/96/169236896.db2.gz LXQNFFMPPLFBSS-UHFFFAOYSA-N -1 3 172.615 1.009 40 10 ADCBHM [NH3+][C@@H](CC(=O)[O-])c1cc(F)ccc1[O-] 44197108 169242742 /nfs/dbraw/zinc/24/27/42/169242742.db2.gz LLPUMUAWJFTJCA-ZETCQYMHSA-N -1 3 199.181 1.006 40 10 ADCBHM N[C@@H](c1ccccc1[O-])C(F)(F)F 66352304 169249797 /nfs/dbraw/zinc/24/97/97/169249797.db2.gz CAJCNRNFQRHXOB-ZETCQYMHSA-N -1 3 191.152 1.954 40 10 ADCBHM N[C@H](c1ccccc1[O-])C(F)(F)F 66352306 169269208 /nfs/dbraw/zinc/26/92/08/169269208.db2.gz CAJCNRNFQRHXOB-SSDOTTSWSA-N -1 3 191.152 1.954 40 10 ADCBHM O=C1CCC(=O)c2c(O)ccc([O-])c21 17111188 169369588 /nfs/dbraw/zinc/36/95/88/169369588.db2.gz HQFIIOPDBQMRIE-UHFFFAOYSA-N -1 3 192.170 1.257 40 10 in-vitro ADCBHM O=C1c2ccccc2C(=O)c2n[n-]cc21 5012805 169393788 /nfs/dbraw/zinc/39/37/88/169393788.db2.gz QZDFYVLSLIJCCL-UHFFFAOYSA-N -1 3 198.181 1.185 40 10 ADCBHM C=C([O-])C([N+]#N)=C([O-])c1ccccc1 4765141 171014163 /nfs/dbraw/zinc/01/41/63/171014163.db2.gz CYYVRGUWUAFEDN-UHFFFAOYSA-N -1 3 188.186 1.129 40 10 ADCBHM Cc1cc2c(cc1C)NS(=O)(=O)[N-]2 1608462 342951905 /nfs/dbraw/zinc/95/19/05/342951905.db2.gz OAECAZDULONRPF-UHFFFAOYSA-N -1 3 198.247 1.386 40 10 ADCBHM Cc1cccc([C@H]([NH3+])CC(=O)[O-])c1[O-] 2586184 342979070 /nfs/dbraw/zinc/97/90/70/342979070.db2.gz YYHMTKAWAGRLSM-MRVPVSSYSA-N -1 3 195.218 1.175 40 10 ADCBHM CC[C@@H](NN)c1ccccc1[O-] 19384597 343053826 /nfs/dbraw/zinc/05/38/26/343053826.db2.gz RSGIXYBZMKVMEU-MRVPVSSYSA-N -1 3 166.224 1.307 40 10 ADCBHM CN1CCO[C@H]1c1ccccc1[O-] 59942367 343349248 /nfs/dbraw/zinc/34/92/48/343349248.db2.gz VOYYOKKUZFMQPX-JTQLQIEISA-N -1 3 179.219 1.353 40 10 ADCBHM Cc1nc2cc([O-])c(O)cc2[nH]1 95924604 343690778 /nfs/dbraw/zinc/69/07/78/343690778.db2.gz AXUDYYPUJZTLSH-UHFFFAOYSA-N -1 3 164.164 1.283 40 10 ADCBHM CCc1ccc([O-])c([C@H](C)NN)c1 104556431 343732316 /nfs/dbraw/zinc/73/23/16/343732316.db2.gz HOEFDORMHGAGBK-ZETCQYMHSA-N -1 3 180.251 1.479 40 10 ADCBHM CCc1ccc([O-])c([C@@H](C)NN)c1 104556425 343732408 /nfs/dbraw/zinc/73/24/08/343732408.db2.gz HOEFDORMHGAGBK-SSDOTTSWSA-N -1 3 180.251 1.479 40 10 ADCBHM C[C@H](NN)c1cc(Cl)ccc1[O-] 104562316 343732954 /nfs/dbraw/zinc/73/29/54/343732954.db2.gz MOAYYUAHJBGRCY-YFKPBYRVSA-N -1 3 186.642 1.570 40 10 ADCBHM CCc1ccc([C@H](C)NN)c([O-])c1 104563484 343732961 /nfs/dbraw/zinc/73/29/61/343732961.db2.gz NOMUUMPILURUGT-ZETCQYMHSA-N -1 3 180.251 1.479 40 10 ADCBHM CC[C@H](NN)c1cc(F)ccc1[O-] 104572223 343732979 /nfs/dbraw/zinc/73/29/79/343732979.db2.gz WUTQBXVBOFCYBH-QMMMGPOBSA-N -1 3 184.214 1.446 40 10 ADCBHM CCc1ccc([C@@H](C)NN)c([O-])c1 104563481 343733005 /nfs/dbraw/zinc/73/30/05/343733005.db2.gz NOMUUMPILURUGT-SSDOTTSWSA-N -1 3 180.251 1.479 40 10 ADCBHM Cc1ccc([C@H](C)NN)c([O-])c1 104569081 343733016 /nfs/dbraw/zinc/73/30/16/343733016.db2.gz YQKDNVILTGOVEW-ZETCQYMHSA-N -1 3 166.224 1.225 40 10 ADCBHM Cc1ccc([C@@H](C)NN)c([O-])c1 104569077 343733066 /nfs/dbraw/zinc/73/30/66/343733066.db2.gz YQKDNVILTGOVEW-SSDOTTSWSA-N -1 3 166.224 1.225 40 10 ADCBHM CC[C@@H](NN)c1cc(F)ccc1[O-] 104572229 343733585 /nfs/dbraw/zinc/73/35/85/343733585.db2.gz WUTQBXVBOFCYBH-MRVPVSSYSA-N -1 3 184.214 1.446 40 10 ADCBHM CCOc1ccc(C=O)c([O-])c1O 37594086 351470069 /nfs/dbraw/zinc/47/00/69/351470069.db2.gz WOSWBATZOUYEOH-UHFFFAOYSA-N -1 3 182.175 1.309 40 10 ADCBHM O=Cc1cc(F)cc([O-])c1O 39062979 351486856 /nfs/dbraw/zinc/48/68/56/351486856.db2.gz DPGQRVPEZSTHQH-UHFFFAOYSA-N -1 3 156.112 1.049 40 10 ADCBHM O=Cc1cc(F)cc(O)c1[O-] 39062979 351486858 /nfs/dbraw/zinc/48/68/58/351486858.db2.gz DPGQRVPEZSTHQH-UHFFFAOYSA-N -1 3 156.112 1.049 40 10 ADCBHM Cc1cccc2c1[N-]S(=O)(=O)N2 2524419 524952216 /nfs/dbraw/zinc/95/22/16/524952216.db2.gz PPQHHNDXEMBSKB-UHFFFAOYSA-N -1 3 184.220 1.077 40 10 ADCBHM C[C@H](NN)c1cc(F)ccc1[O-] 82707663 525498083 /nfs/dbraw/zinc/49/80/83/525498083.db2.gz JDTHPZRFCSJYSU-YFKPBYRVSA-N -1 3 170.187 1.056 40 10 ADCBHM C[C@@H](NN)c1cc(F)ccc1[O-] 82707664 525568726 /nfs/dbraw/zinc/56/87/26/525568726.db2.gz JDTHPZRFCSJYSU-RXMQYKEDSA-N -1 3 170.187 1.056 40 10 ADCBHM Cc1ccc2c(c1)NS(=O)(=O)[N-]2 2524420 526171570 /nfs/dbraw/zinc/17/15/70/526171570.db2.gz IGFBADKTYSPZFA-UHFFFAOYSA-N -1 3 184.220 1.077 40 10 ADCBHM