smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N+](=O)[O-])cc([C@@H]([NH3+])CO)c1O ZINC000072198627 343069314 /nfs/dbraw/zinc/06/93/14/343069314.db2.gz RMCJERRXCYCXSO-ZETCQYMHSA-N 1 2 228.204 0.301 10 10 BCCELO [NH3+]C[C@H]([NH3+])c1cc(F)cc(C(=O)[O-])c1O ZINC000072200850 343069592 /nfs/dbraw/zinc/06/95/92/343069592.db2.gz LDSQINJGSZEOJO-ZETCQYMHSA-N 1 2 214.196 0.188 10 10 BCCELO COc1ccc(O)c(C[NH2+]Cc2nnc[nH]2)c1 ZINC000037919493 175159086 /nfs/dbraw/zinc/15/90/86/175159086.db2.gz RSEKGBNSMLFCGX-UHFFFAOYSA-N 1 2 234.259 0.809 10 10 BCCELO CCc1cc(C[NH3+])c(O)c(S(N)(=O)=O)c1 ZINC000039102925 343384448 /nfs/dbraw/zinc/38/44/48/343384448.db2.gz SVROSMKEOYKJOY-UHFFFAOYSA-N 1 2 230.289 0.061 10 10 BCCELO COc1ccc(NN=C(C(N)=[NH2+])C(N)=O)cc1 ZINC000252588912 363912555 /nfs/dbraw/zinc/91/25/55/363912555.db2.gz AFSSXZJBQUPBPV-QMMMGPOBSA-N 1 2 235.247 0.569 10 10 BCCELO Oc1ccc(C[NH2+]Cc2nnc[nH]2)cc1O ZINC000037919159 183270446 /nfs/dbraw/zinc/27/04/46/183270446.db2.gz IGIBJFUNXFRZLA-UHFFFAOYSA-N 1 2 220.232 0.506 10 10 BCCELO [NH3+][C@H](CO)c1c(O)cc(F)c(F)c1F ZINC000072198030 384812318 /nfs/dbraw/zinc/81/23/18/384812318.db2.gz XUEFRELLZPJQGO-SCSAIBSYSA-N 1 2 207.151 0.802 10 10 BCCELO CNC(=O)[C@@H](C)N(C)c1ccc([NH3+])cc1 ZINC000020422557 173294139 /nfs/dbraw/zinc/29/41/39/173294139.db2.gz AUJOPSJRKAUBIW-MRVPVSSYSA-N 1 2 207.277 0.840 10 10 BCCELO CC1(C)[C@]2(C)CC[C@@]1(C(N)=O)C([N+]#N)C2=O ZINC000026441777 520685416 /nfs/dbraw/zinc/68/54/16/520685416.db2.gz VLGXICNORNMIPB-MNOVXSKESA-N 1 2 221.260 0.538 10 10 BCCELO Oc1cccc(CC[NH+]2CCOCC2)c1O ZINC000039098578 183288243 /nfs/dbraw/zinc/28/82/43/183288243.db2.gz FXVCSEVYQAFXBF-UHFFFAOYSA-N 1 2 223.272 0.973 10 10 BCCELO CCOC(=O)[C@@H]([NH3+])c1ccc(O)c(O)c1 ZINC000033978775 170254977 /nfs/dbraw/zinc/25/49/77/170254977.db2.gz JXFKPUITAJDZCY-VIFPVBQESA-N 1 2 211.217 0.661 10 10 BCCELO CC[C@H](C(N)=O)N(C)c1ccc([NH3+])cc1 ZINC000061677729 171243466 /nfs/dbraw/zinc/24/34/66/171243466.db2.gz SOJZYMCATYHSBQ-SNVBAGLBSA-N 1 2 207.277 0.969 10 10 BCCELO [NH3+]C[C@@H]([NH3+])c1c(F)ccc(C(=O)[O-])c1O ZINC000072200857 343069733 /nfs/dbraw/zinc/06/97/33/343069733.db2.gz BLSFXLJMGDDTBD-ZCFIWIBFSA-N 1 2 214.196 0.188 10 10 BCCELO [NH3+][C@H](CCO)c1cc([N+](=O)[O-])ccc1O ZINC000044232584 344988309 /nfs/dbraw/zinc/98/83/09/344988309.db2.gz VSKDPYWIKGWQCO-MRVPVSSYSA-N 1 2 212.205 0.683 10 10 BCCELO Nc1ccc([NH2+][C@@H]2CCS(=O)(=O)C2)cc1 ZINC000034939587 351355748 /nfs/dbraw/zinc/35/57/48/351355748.db2.gz MYLFLOQJTFNFDK-SNVBAGLBSA-N 1 2 226.301 0.868 10 10 BCCELO Oc1ccc(F)cc1C[NH2+]CCc1nc[nH]n1 ZINC000226620204 183275038 /nfs/dbraw/zinc/27/50/38/183275038.db2.gz MLVNRZJVRVJWSU-UHFFFAOYSA-N 1 2 236.250 0.982 10 10 BCCELO Oc1cc2c(cc1C[NH2+]Cc1nnc[nH]1)OCO2 ZINC000042880262 183260901 /nfs/dbraw/zinc/26/09/01/183260901.db2.gz OZIVLXXEZIYVES-UHFFFAOYSA-N 1 2 248.242 0.529 10 10 BCCELO CC[N@H+](CC(N)=O)Cc1cccc(F)c1O ZINC000231829973 385823959 /nfs/dbraw/zinc/82/39/59/385823959.db2.gz MCBPXVAFFPHPEC-UHFFFAOYSA-N 1 2 226.251 0.839 10 10 BCCELO CNC(=O)[C@H](C)N(C)c1ccc([NH3+])cc1 ZINC000020422558 173301843 /nfs/dbraw/zinc/30/18/43/173301843.db2.gz AUJOPSJRKAUBIW-QMMMGPOBSA-N 1 2 207.277 0.840 10 10 BCCELO [NH3+]C[C@H]([NH3+])c1c(F)ccc(C(=O)[O-])c1O ZINC000072200858 343069464 /nfs/dbraw/zinc/06/94/64/343069464.db2.gz BLSFXLJMGDDTBD-LURJTMIESA-N 1 2 214.196 0.188 10 10 BCCELO COc1cccc(C[NH2+]Cc2nnc[nH]2)c1O ZINC000037919296 175266186 /nfs/dbraw/zinc/26/61/86/175266186.db2.gz TVGONAXRBLANSJ-UHFFFAOYSA-N 1 2 234.259 0.809 10 10 BCCELO Oc1c(F)cccc1C[NH2+]CCc1nc[nH]n1 ZINC000158780245 183254615 /nfs/dbraw/zinc/25/46/15/183254615.db2.gz XYVXZPZZPPCGCM-UHFFFAOYSA-N 1 2 236.250 0.982 10 10 BCCELO CCOC(=O)C[NH2+]Cc1ccc(O)cc1O ZINC000037472473 170225729 /nfs/dbraw/zinc/22/57/29/170225729.db2.gz FJYHMPIEFKORLU-UHFFFAOYSA-N 1 2 225.244 0.751 10 10 BCCELO [NH3+]C[C@@H]([NH3+])c1cc(C(=O)[O-])cc(F)c1O ZINC000072200853 343069427 /nfs/dbraw/zinc/06/94/27/343069427.db2.gz DXARHVDRLXARAD-SSDOTTSWSA-N 1 2 214.196 0.188 10 10 BCCELO [NH3+][C@@H](CCO)c1cc([N+](=O)[O-])ccc1O ZINC000044232588 344988413 /nfs/dbraw/zinc/98/84/13/344988413.db2.gz VSKDPYWIKGWQCO-QMMMGPOBSA-N 1 2 212.205 0.683 10 10 BCCELO CS(=O)(=O)CC[NH2+]c1ccc(N)cc1 ZINC000037750274 388629831 /nfs/dbraw/zinc/62/98/31/388629831.db2.gz PJWCBUYMCGKLIH-UHFFFAOYSA-N 1 2 214.290 0.725 10 10 BCCELO C[C@@H]1C(=O)NCC[N@H+]1CCOc1ccc(N)cc1 ZINC000104132822 176046511 /nfs/dbraw/zinc/04/65/11/176046511.db2.gz ZZTRTHXAXKTHLH-SNVBAGLBSA-N 1 2 249.314 0.468 10 10 BCCELO C[C@@H]1C(=O)NCC[N@@H+]1CCOc1ccc(N)cc1 ZINC000104132822 176046512 /nfs/dbraw/zinc/04/65/12/176046512.db2.gz ZZTRTHXAXKTHLH-SNVBAGLBSA-N 1 2 249.314 0.468 10 10 BCCELO Cc1cc([C@@H]([NH3+])CN)c(O)c(F)c1F ZINC000072200592 178235845 /nfs/dbraw/zinc/23/58/45/178235845.db2.gz SGSPSLNOSKLAEI-LURJTMIESA-N 1 2 202.204 0.937 10 10 BCCELO N=[N+]=C1C(=O)Nc2ccc(F)cc2C1=O ZINC000096300081 181208044 /nfs/dbraw/zinc/20/80/44/181208044.db2.gz FPSFEXLDYWTNPA-UHFFFAOYSA-O 1 2 206.156 0.641 10 10 BCCELO Cc1cc([C@H]([NH3+])CN)c(O)c(F)c1F ZINC000072200591 178263337 /nfs/dbraw/zinc/26/33/37/178263337.db2.gz SGSPSLNOSKLAEI-ZCFIWIBFSA-N 1 2 202.204 0.937 10 10 BCCELO Cc1cc(C(=O)[O-])cc([C@@H]([NH3+])C[NH3+])c1O ZINC000072200748 343069771 /nfs/dbraw/zinc/06/97/71/343069771.db2.gz YWTPEFPVVDLUDN-QMMMGPOBSA-N 1 2 210.233 0.357 10 10 BCCELO NC(=[NH2+])C(=NNc1ccccc1)C(N)=O ZINC000100061983 387350131 /nfs/dbraw/zinc/35/01/31/387350131.db2.gz IWQCRGGEGLIWHV-KJZWZZJGSA-N 1 2 205.221 0.560 10 10 BCCELO CNC(=O)[C@@H]1CCCN1c1ccc([NH3+])cc1 ZINC000042393209 173298763 /nfs/dbraw/zinc/29/87/63/173298763.db2.gz HWELSUYHZXBCFV-NSHDSACASA-N 1 2 219.288 0.984 10 10 BCCELO CNC(=O)[C@H]1CCCN1c1ccc([NH3+])cc1 ZINC000042393213 173307612 /nfs/dbraw/zinc/30/76/12/173307612.db2.gz HWELSUYHZXBCFV-LLVKDONJSA-N 1 2 219.288 0.984 10 10 BCCELO [NH3+]C[C@H]([NH3+])c1cc(C(=O)[O-])cc(F)c1O ZINC000072200854 343069767 /nfs/dbraw/zinc/06/97/67/343069767.db2.gz DXARHVDRLXARAD-ZETCQYMHSA-N 1 2 214.196 0.188 10 10 BCCELO COc1ccc(NN=C(C(N)=[NH2+])C(N)=O)cc1 ZINC000252588910 363911699 /nfs/dbraw/zinc/91/16/99/363911699.db2.gz AFSSXZJBQUPBPV-MRVPVSSYSA-N 1 2 235.247 0.569 10 10 BCCELO NC(=O)[C@H]1CCC[N@@H+](c2ccc(N)cc2)C1 ZINC000022171955 132332679 /nfs/dbraw/zinc/33/26/79/132332679.db2.gz OJERYNQVBAYNLX-VIFPVBQESA-N 1 2 219.288 0.971 10 10 BCCELO NC(=O)[C@H]1CCC[N@H+](c2ccc(N)cc2)C1 ZINC000022171955 132332680 /nfs/dbraw/zinc/33/26/80/132332680.db2.gz OJERYNQVBAYNLX-VIFPVBQESA-N 1 2 219.288 0.971 10 10 BCCELO Nc1ccc([NH2+][C@H]2CCS(=O)(=O)C2)cc1 ZINC000034939588 351355351 /nfs/dbraw/zinc/35/53/51/351355351.db2.gz MYLFLOQJTFNFDK-JTQLQIEISA-N 1 2 226.301 0.868 10 10 BCCELO Oc1ccc(C[NH+]2CCOCC2)cc1O ZINC000039096833 183269243 /nfs/dbraw/zinc/26/92/43/183269243.db2.gz IQEGAZKOMGPRBS-UHFFFAOYSA-N 1 2 209.245 0.930 10 10 BCCELO [NH3+]c1ccc(N2CCN(C=O)CC2)cc1 ZINC000016124021 132322914 /nfs/dbraw/zinc/32/29/14/132322914.db2.gz JVOBBVGYFCRAKG-UHFFFAOYSA-N 1 2 205.261 0.547 10 10 BCCELO [NH3+]C[C@H]([NH3+])c1cc([N+](=O)[O-])cc(F)c1[O-] ZINC000072200898 343069553 /nfs/dbraw/zinc/06/95/53/343069553.db2.gz RXLBJFFXQNHBOE-ZETCQYMHSA-N 1 2 215.184 0.398 10 10 BCCELO Cc1cc(C(=O)[O-])cc([C@H]([NH3+])C[NH3+])c1O ZINC000072200747 343069702 /nfs/dbraw/zinc/06/97/02/343069702.db2.gz YWTPEFPVVDLUDN-MRVPVSSYSA-N 1 2 210.233 0.357 10 10 BCCELO Oc1ccc(C[NH2+]Cc2nnc[nH]2)c(O)c1 ZINC000037919388 183270033 /nfs/dbraw/zinc/27/00/33/183270033.db2.gz IKWOXRKYGNVLLQ-UHFFFAOYSA-N 1 2 220.232 0.506 10 10 BCCELO NC(=O)[C@@H]1CCC[N@@H+](c2ccc(N)cc2)C1 ZINC000022171952 132332623 /nfs/dbraw/zinc/33/26/23/132332623.db2.gz OJERYNQVBAYNLX-SECBINFHSA-N 1 2 219.288 0.971 10 10 BCCELO NC(=O)[C@@H]1CCC[N@H+](c2ccc(N)cc2)C1 ZINC000022171952 132332624 /nfs/dbraw/zinc/33/26/24/132332624.db2.gz OJERYNQVBAYNLX-SECBINFHSA-N 1 2 219.288 0.971 10 10 BCCELO [NH3+]C[C@@H]([NH3+])c1cc([N+](=O)[O-])cc(F)c1[O-] ZINC000072200897 343069446 /nfs/dbraw/zinc/06/94/46/343069446.db2.gz RXLBJFFXQNHBOE-SSDOTTSWSA-N 1 2 215.184 0.398 10 10 BCCELO [NH3+]C[C@H]([NH3+])c1c(F)ccc([N+](=O)[O-])c1[O-] ZINC000072200896 343069506 /nfs/dbraw/zinc/06/95/06/343069506.db2.gz OFMQFDNUMRYDDA-YFKPBYRVSA-N 1 2 215.184 0.398 10 10 BCCELO Oc1ccccc1C[NH2+]Cc1nnc[nH]1 ZINC000037919177 183303294 /nfs/dbraw/zinc/30/32/94/183303294.db2.gz GJAULXAVUXTQKS-UHFFFAOYSA-N 1 2 204.233 0.800 10 10 BCCELO C[N@H+](CC(N)=O)Cc1cccc(F)c1O ZINC000165413822 388252361 /nfs/dbraw/zinc/25/23/61/388252361.db2.gz BIAJBRPPOOGVOK-UHFFFAOYSA-N 1 2 212.224 0.448 10 10 BCCELO C[N@@H+](CC(N)=O)Cc1cccc(F)c1O ZINC000165413822 388252362 /nfs/dbraw/zinc/25/23/62/388252362.db2.gz BIAJBRPPOOGVOK-UHFFFAOYSA-N 1 2 212.224 0.448 10 10 BCCELO CCOC(=O)[C@H]([NH3+])c1ccc(O)c(O)c1 ZINC000039097134 170276124 /nfs/dbraw/zinc/27/61/24/170276124.db2.gz JXFKPUITAJDZCY-SECBINFHSA-N 1 2 211.217 0.661 10 10 BCCELO C[NH+]1CCN(Cc2cc(N)ccc2O)CC1 ZINC000037272051 173086707 /nfs/dbraw/zinc/08/67/07/173086707.db2.gz DVWDFOXQOMJGGB-UHFFFAOYSA-N 1 2 221.304 0.722 10 10 BCCELO [NH3+][C@@H](CO)c1c(O)cc(F)c(F)c1F ZINC000072198031 384812012 /nfs/dbraw/zinc/81/20/12/384812012.db2.gz XUEFRELLZPJQGO-BYPYZUCNSA-N 1 2 207.151 0.802 10 10 BCCELO C[C@H]1C(=O)NCC[N@H+]1CCOc1ccc(N)cc1 ZINC000104132826 177059560 /nfs/dbraw/zinc/05/95/60/177059560.db2.gz ZZTRTHXAXKTHLH-JTQLQIEISA-N 1 2 249.314 0.468 10 10 BCCELO C[C@H]1C(=O)NCC[N@@H+]1CCOc1ccc(N)cc1 ZINC000104132826 177059562 /nfs/dbraw/zinc/05/95/62/177059562.db2.gz ZZTRTHXAXKTHLH-JTQLQIEISA-N 1 2 249.314 0.468 10 10 BCCELO COc1cc([N+](=O)[O-])cc([C@H]([NH3+])CO)c1O ZINC000072198626 343069191 /nfs/dbraw/zinc/06/91/91/343069191.db2.gz RMCJERRXCYCXSO-SSDOTTSWSA-N 1 2 228.204 0.301 10 10 BCCELO [NH3+]C[C@@H]([NH3+])c1c(F)ccc([N+](=O)[O-])c1[O-] ZINC000072200895 343069480 /nfs/dbraw/zinc/06/94/80/343069480.db2.gz OFMQFDNUMRYDDA-RXMQYKEDSA-N 1 2 215.184 0.398 10 10 BCCELO [NH3+]C[C@@H]([NH3+])c1cc(F)cc([N+](=O)[O-])c1[O-] ZINC000072200893 343069518 /nfs/dbraw/zinc/06/95/18/343069518.db2.gz LACGLLOHRHOXND-ZCFIWIBFSA-N 1 2 215.184 0.398 10 10 BCCELO [NH3+]C[C@@H]([NH3+])c1cc(F)cc(C(=O)[O-])c1O ZINC000072200849 343069596 /nfs/dbraw/zinc/06/95/96/343069596.db2.gz LDSQINJGSZEOJO-SSDOTTSWSA-N 1 2 214.196 0.188 10 10 BCCELO [NH3+]C[C@H]([NH3+])c1cc(F)cc([N+](=O)[O-])c1[O-] ZINC000072200894 343069669 /nfs/dbraw/zinc/06/96/69/343069669.db2.gz LACGLLOHRHOXND-LURJTMIESA-N 1 2 215.184 0.398 10 10 BCCELO CCc1cc(C[NH3+])c(O)c(S(C)(=O)=O)c1 ZINC000039102837 343384474 /nfs/dbraw/zinc/38/44/74/343384474.db2.gz DWXJCYONBQAEQH-UHFFFAOYSA-N 1 2 229.301 0.817 10 10 BCCELO Oc1cccc(C[NH2+]Cc2nnc[nH]2)c1O ZINC000041049441 183292075 /nfs/dbraw/zinc/29/20/75/183292075.db2.gz CGSVDGKQENUAMG-UHFFFAOYSA-N 1 2 220.232 0.506 10 10 BCCELO C[NH+](C)CC(=O)c1ccc(O)c(O)c1O ZINC000039100402 384103696 /nfs/dbraw/zinc/10/36/96/384103696.db2.gz AMUNRMXKGBKXJR-UHFFFAOYSA-N 1 2 211.217 0.548 10 10 BCCELO