smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[NH2+]Cc1cc(C[NH3+])ccc1O 725269318 537930678 /nfs/dbraw/zinc/93/06/78/537930678.db2.gz QRVDHFDXYVJVFF-UHFFFAOYSA-N 2 0 194.278 1.349 10 10 ADCERP [NH3+]Cc1ccc(O)c([C@@H]([NH3+])C2CC2)c1 211735503 573401173 /nfs/dbraw/zinc/40/11/73/573401173.db2.gz XKKHVBAMNSCVCV-NSHDSACASA-N 2 0 192.262 1.261 10 10 ADCERP [NH3+][C@@H](c1ccccc1O)[C@@H]1CC[NH2+]C1 257836604 573601864 /nfs/dbraw/zinc/60/18/64/573601864.db2.gz KWMLHTAMFFJMEM-LDYMZIIASA-N 2 0 192.262 1.002 10 10 ADCERP CC[NH2+]CC/C=C\c1nccn1C 211641331 573800907 /nfs/dbraw/zinc/80/09/07/573800907.db2.gz HINKBMKGXCQQRP-XQRVVYSFSA-N 2 0 179.267 1.433 10 10 ADCERP C[NH2+]C[C@@H](c1ccccc1O)N(C)C 257888658 573850852 /nfs/dbraw/zinc/85/08/52/573850852.db2.gz WRYFSBSZAFJRKJ-JTQLQIEISA-N 2 0 194.278 1.214 10 10 ADCERP C[NH2+]C[C@H](c1ccccc1O)N(C)C 257888662 573850978 /nfs/dbraw/zinc/85/09/78/573850978.db2.gz WRYFSBSZAFJRKJ-SNVBAGLBSA-N 2 0 194.278 1.214 10 10 ADCERP C[C@@H](c1ccc(O)c(C[NH3+])c1)[NH+](C)C 257889729 573872148 /nfs/dbraw/zinc/87/21/48/573872148.db2.gz WYHGPDZZQLOHGN-QMMMGPOBSA-N 2 0 194.278 1.474 10 10 ADCERP C[NH2+][C@H](C)c1ccc(O)c(C[NH3+])c1 257893586 573885311 /nfs/dbraw/zinc/88/53/11/573885311.db2.gz NTUYZEKIASFLIZ-SSDOTTSWSA-N 2 0 180.251 1.131 10 10 ADCERP [NH3+]Cc1ccc(O)c([C@H]([NH3+])C2CC2)c1 104512457 574022077 /nfs/dbraw/zinc/02/20/77/574022077.db2.gz XKKHVBAMNSCVCV-LLVKDONJSA-N 2 0 192.262 1.261 10 10 ADCERP C[C@H]([NH2+]CCC[NH3+])c1ccccc1O 37713185 674059794 /nfs/dbraw/zinc/05/97/94/674059794.db2.gz ACHVPFTZZUZHDZ-VIFPVBQESA-N 2 0 194.278 1.392 10 10 ADCERP C[C@@H]([NH2+]CCC[NH3+])c1ccccc1O 37713186 674059881 /nfs/dbraw/zinc/05/98/81/674059881.db2.gz ACHVPFTZZUZHDZ-SECBINFHSA-N 2 0 194.278 1.392 10 10 ADCERP Cc1cc(C[NH3+])c(O)c2c1CC[C@H]2[NH3+] 26167218 571762223 /nfs/dbraw/zinc/76/22/23/571762223.db2.gz BRHQICOVDCJHMX-SECBINFHSA-N 2 0 192.262 1.105 10 10 ADCERP Cc1cc(C[NH3+])c(O)c2c1CC[C@@H]2[NH3+] 26167214 571766006 /nfs/dbraw/zinc/76/60/06/571766006.db2.gz BRHQICOVDCJHMX-VIFPVBQESA-N 2 0 192.262 1.105 10 10 ADCERP Cc1ccc(O)c(C[NH2+]CCC[NH3+])c1 70955242 571773261 /nfs/dbraw/zinc/77/32/61/571773261.db2.gz BWRJNGUUSDNEDL-UHFFFAOYSA-N 2 0 194.278 1.139 10 10 ADCERP [NH3+]CCCC[NH2+]Cc1ccccc1O 37714749 572181469 /nfs/dbraw/zinc/18/14/69/572181469.db2.gz HPEKBZXXBRQTGM-UHFFFAOYSA-N 2 0 194.278 1.221 10 10 ADCERP CC[C@@H]([NH3+])c1cc(CC[NH3+])ccc1O 238272573 572501757 /nfs/dbraw/zinc/50/17/57/572501757.db2.gz VVEKPJBXHRJZIA-SNVBAGLBSA-N 2 0 194.278 1.303 10 10 ADCERP CC[C@H]([NH3+])c1cc(CC[NH3+])ccc1O 238311833 572551463 /nfs/dbraw/zinc/55/14/63/572551463.db2.gz VVEKPJBXHRJZIA-JTQLQIEISA-N 2 0 194.278 1.303 10 10 ADCERP C[NH+](C)CCSCc1c[nH]cn1 238312113 572551899 /nfs/dbraw/zinc/55/18/99/572551899.db2.gz WUKLPKTVSAREML-UHFFFAOYSA-N 2 0 185.296 1.205 10 10 ADCERP C[NH2+][C@H](C)c1cc(CC[NH3+])ccc1O 238330333 572563274 /nfs/dbraw/zinc/56/32/74/572563274.db2.gz UEONHOZDRCBGRT-MRVPVSSYSA-N 2 0 194.278 1.174 10 10 ADCERP [NH3+][C@H]1CC[NH2+][C@@H](c2ccccc2O)C1 107135992 573372936 /nfs/dbraw/zinc/37/29/36/573372936.db2.gz RXBAERQLOWIUFH-WCBMZHEXSA-N 2 0 192.262 1.144 10 10 ADCERP [NH3+][C@@H]1CC[NH2+][C@@H](c2ccccc2O)C1 107135986 573375322 /nfs/dbraw/zinc/37/53/22/573375322.db2.gz RXBAERQLOWIUFH-PSASIEDQSA-N 2 0 192.262 1.144 10 10 ADCERP [NH3+][C@@H]1CC[NH2+][C@H](c2ccccc2O)C1 107135983 573375597 /nfs/dbraw/zinc/37/55/97/573375597.db2.gz RXBAERQLOWIUFH-SCZZXKLOSA-N 2 0 192.262 1.144 10 10 ADCERP [NH3+][C@H]1CC[NH2+][C@H](c2ccccc2O)C1 107135990 573376455 /nfs/dbraw/zinc/37/64/55/573376455.db2.gz RXBAERQLOWIUFH-WPRPVWTQSA-N 2 0 192.262 1.144 10 10 ADCERP C[C@H](c1cc(C[NH3+])ccc1O)[NH+](C)C 257811596 573428481 /nfs/dbraw/zinc/42/84/81/573428481.db2.gz BHSVDUCLIFDPGY-MRVPVSSYSA-N 2 0 194.278 1.474 10 10 ADCERP [NH3+][C@H](c1ccccc1O)[C@H]1CC[NH2+]C1 257836603 573604398 /nfs/dbraw/zinc/60/43/98/573604398.db2.gz KWMLHTAMFFJMEM-KWQFWETISA-N 2 0 192.262 1.002 10 10 ADCERP [NH3+][C@@H](c1ccccc1O)[C@H]1CC[NH2+]C1 257836601 573604444 /nfs/dbraw/zinc/60/44/44/573604444.db2.gz KWMLHTAMFFJMEM-GZMMTYOYSA-N 2 0 192.262 1.002 10 10 ADCERP [NH3+][C@H](c1ccccc1O)[C@@H]1CC[NH2+]C1 257836602 573605453 /nfs/dbraw/zinc/60/54/53/573605453.db2.gz KWMLHTAMFFJMEM-KCJUWKMLSA-N 2 0 192.262 1.002 10 10 ADCERP [NH3+]Cc1cc(C[NH+]2CCC2)ccc1O 257868232 573759573 /nfs/dbraw/zinc/75/95/73/573759573.db2.gz SOFQZJHFLLNSQT-UHFFFAOYSA-N 2 0 192.262 1.057 10 10 ADCERP CC(C)([NH3+])c1cc(C[NH3+])ccc1O 238148230 573829271 /nfs/dbraw/zinc/82/92/71/573829271.db2.gz ICJROMUGOZSXDA-UHFFFAOYSA-N 2 0 180.251 1.045 10 10 ADCERP C[C@H](c1ccc(O)c(C[NH3+])c1)[NH+](C)C 257889727 573868206 /nfs/dbraw/zinc/86/82/06/573868206.db2.gz WYHGPDZZQLOHGN-MRVPVSSYSA-N 2 0 194.278 1.474 10 10 ADCERP C[NH2+][C@@H](C)c1ccc(O)c(C[NH3+])c1 257893589 573887949 /nfs/dbraw/zinc/88/79/49/573887949.db2.gz NTUYZEKIASFLIZ-ZETCQYMHSA-N 2 0 180.251 1.131 10 10 ADCERP C[C@@H]([NH3+])CC[NH2+]Cc1ccccc1O 841035680 583111841 /nfs/dbraw/zinc/11/18/41/583111841.db2.gz LVUIANFTSAZRET-SECBINFHSA-N 2 0 194.278 1.219 10 10 ADCERP C[C@H]([NH3+])CC[NH2+]Cc1ccccc1O 841035682 583112057 /nfs/dbraw/zinc/11/20/57/583112057.db2.gz LVUIANFTSAZRET-VIFPVBQESA-N 2 0 194.278 1.219 10 10 ADCERP C[C@H]([NH2+]Cc1ccccc1O)[C@@H](C)[NH3+] 393691104 698022063 /nfs/dbraw/zinc/02/20/63/698022063.db2.gz PYAWCARKUCTYPG-BDAKNGLRSA-N 2 0 194.278 1.218 10 10 ADCERP C[C@H]([NH3+])[C@H](C)[NH2+]Cc1ccccc1O 393691106 698022213 /nfs/dbraw/zinc/02/22/13/698022213.db2.gz PYAWCARKUCTYPG-IUCAKERBSA-N 2 0 194.278 1.218 10 10 ADCERP C[C@H]([NH3+])[C@@H](C)[NH2+]Cc1ccccc1O 393691105 698022228 /nfs/dbraw/zinc/02/22/28/698022228.db2.gz PYAWCARKUCTYPG-DTWKUNHWSA-N 2 0 194.278 1.218 10 10 ADCERP C[C@@H]([NH3+])[C@@H](C)[NH2+]Cc1ccccc1O 393691107 698022278 /nfs/dbraw/zinc/02/22/78/698022278.db2.gz PYAWCARKUCTYPG-RKDXNWHRSA-N 2 0 194.278 1.218 10 10 ADCERP [NH3+]Cc1ccc(O)c([C@H]2CCC[NH2+]2)c1 72201638 169223784 /nfs/dbraw/zinc/22/37/84/169223784.db2.gz QBFSQUPNYCBLCN-SNVBAGLBSA-N 2 0 192.262 1.275 10 10 ADCERP [NH3+]Cc1ccc(O)c([C@@H]2CCC[NH2+]2)c1 72201637 169223816 /nfs/dbraw/zinc/22/38/16/169223816.db2.gz QBFSQUPNYCBLCN-JTQLQIEISA-N 2 0 192.262 1.275 10 10 ADCERP Cc1ccc([C@H]([NH3+])CC[NH3+])c(O)c1 306716502 345568801 /nfs/dbraw/zinc/56/88/01/345568801.db2.gz FVNMDOVLEFPFKQ-SECBINFHSA-N 2 0 180.251 1.049 10 10 ADCERP Cc1ccc([C@@H]([NH3+])CC[NH3+])c(O)c1F 306736785 345583852 /nfs/dbraw/zinc/58/38/52/345583852.db2.gz QRXZPVWQFFEGTG-QMMMGPOBSA-N 2 0 198.241 1.188 10 10 ADCERP Cc1cc(F)c(O)c([C@H]([NH3+])CC[NH3+])c1 306830711 345644562 /nfs/dbraw/zinc/64/45/62/345644562.db2.gz JINWUVQTZRDLCL-SECBINFHSA-N 2 0 198.241 1.188 10 10 ADCERP Cc1cc(F)c(O)c([C@@H]([NH3+])CC[NH3+])c1 306830712 345644710 /nfs/dbraw/zinc/64/47/10/345644710.db2.gz JINWUVQTZRDLCL-VIFPVBQESA-N 2 0 198.241 1.188 10 10 ADCERP Cc1ccc(O)c([C@H]([NH3+])CC[NH3+])c1 306833345 345645900 /nfs/dbraw/zinc/64/59/00/345645900.db2.gz NWMCFQBWKMRYPQ-SECBINFHSA-N 2 0 180.251 1.049 10 10 ADCERP Cc1ccc(O)c([C@@H]([NH3+])CC[NH3+])c1 306833346 345645910 /nfs/dbraw/zinc/64/59/10/345645910.db2.gz NWMCFQBWKMRYPQ-VIFPVBQESA-N 2 0 180.251 1.049 10 10 ADCERP Cc1cccc([C@@H]([NH3+])CC[NH3+])c1O 306880100 345676695 /nfs/dbraw/zinc/67/66/95/345676695.db2.gz FTBKGRXIRATNKH-VIFPVBQESA-N 2 0 180.251 1.049 10 10 ADCERP Cc1ccc([C@H]([NH3+])CC[NH3+])c(O)c1F 306887537 345683809 /nfs/dbraw/zinc/68/38/09/345683809.db2.gz QRXZPVWQFFEGTG-MRVPVSSYSA-N 2 0 198.241 1.188 10 10 ADCERP Cc1cccc([C@H]([NH3+])CC[NH3+])c1O 307079170 345797755 /nfs/dbraw/zinc/79/77/55/345797755.db2.gz FTBKGRXIRATNKH-SECBINFHSA-N 2 0 180.251 1.049 10 10 ADCERP Cc1ccc([C@@H]([NH3+])CC[NH3+])c(O)c1 307238959 345914636 /nfs/dbraw/zinc/91/46/36/345914636.db2.gz FVNMDOVLEFPFKQ-VIFPVBQESA-N 2 0 180.251 1.049 10 10 ADCERP [NH3+]CCC[C@H]([NH3+])c1cc(F)ccc1O 575439728 352203917 /nfs/dbraw/zinc/20/39/17/352203917.db2.gz VOBFKSJHFRLACD-VIFPVBQESA-N 2 0 198.241 1.270 10 10 ADCERP Cc1ccc([C@@H]([NH3+])CCC[NH3+])c(O)c1 575437838 352202948 /nfs/dbraw/zinc/20/29/48/352202948.db2.gz AXONYVMBKSOIKU-JTQLQIEISA-N 2 0 194.278 1.439 10 10 ADCERP Cc1ccc([C@H]([NH3+])CCC[NH3+])c(O)c1 575437990 352202952 /nfs/dbraw/zinc/20/29/52/352202952.db2.gz AXONYVMBKSOIKU-SNVBAGLBSA-N 2 0 194.278 1.439 10 10 ADCERP Cc1cc(F)cc([C@H]([NH3+])CC[NH3+])c1O 575438814 352203149 /nfs/dbraw/zinc/20/31/49/352203149.db2.gz BANNNUAUXQTJOW-SECBINFHSA-N 2 0 198.241 1.188 10 10 ADCERP Cc1cc(F)cc([C@@H]([NH3+])CC[NH3+])c1O 575437882 352202986 /nfs/dbraw/zinc/20/29/86/352202986.db2.gz BANNNUAUXQTJOW-VIFPVBQESA-N 2 0 198.241 1.188 10 10 ADCERP Cc1cccc([C@H]([NH3+])CCC[NH3+])c1O 575438463 352203259 /nfs/dbraw/zinc/20/32/59/352203259.db2.gz KZXAQBHGHRSXTH-SNVBAGLBSA-N 2 0 194.278 1.439 10 10 ADCERP Cc1cccc([C@@H]([NH3+])CCC[NH3+])c1O 575438464 352203443 /nfs/dbraw/zinc/20/34/43/352203443.db2.gz KZXAQBHGHRSXTH-JTQLQIEISA-N 2 0 194.278 1.439 10 10 ADCERP [NH3+]CCCC[C@@H]([NH3+])c1ccccc1O 575439395 352203863 /nfs/dbraw/zinc/20/38/63/352203863.db2.gz IOMJOQVVAMIOLN-SNVBAGLBSA-N 2 0 194.278 1.521 10 10 ADCERP [NH3+]CCC[C@@H]([NH3+])c1cc(F)ccc1O 575439161 352204068 /nfs/dbraw/zinc/20/40/68/352204068.db2.gz VOBFKSJHFRLACD-SECBINFHSA-N 2 0 198.241 1.270 10 10 ADCERP Cc1ccc(O)c([C@H]([NH3+])CCC[NH3+])c1 575440287 352204634 /nfs/dbraw/zinc/20/46/34/352204634.db2.gz ZMPNBOMQOXKYPM-SNVBAGLBSA-N 2 0 194.278 1.439 10 10 ADCERP [NH3+]CCC[C@@H]([NH3+])c1ccccc1O 575440267 352204642 /nfs/dbraw/zinc/20/46/42/352204642.db2.gz YFFHCQILGZIAOJ-SECBINFHSA-N 2 0 180.251 1.131 10 10 ADCERP [NH3+]CCC[C@H]([NH3+])c1ccccc1O 575440485 352204754 /nfs/dbraw/zinc/20/47/54/352204754.db2.gz YFFHCQILGZIAOJ-VIFPVBQESA-N 2 0 180.251 1.131 10 10 ADCERP [NH3+]CCCC[C@H]([NH3+])c1ccccc1O 575440082 352204830 /nfs/dbraw/zinc/20/48/30/352204830.db2.gz IOMJOQVVAMIOLN-JTQLQIEISA-N 2 0 194.278 1.521 10 10 ADCERP Cc1ccc(O)c([C@@H]([NH3+])CCC[NH3+])c1 575440496 352204859 /nfs/dbraw/zinc/20/48/59/352204859.db2.gz ZMPNBOMQOXKYPM-JTQLQIEISA-N 2 0 194.278 1.439 10 10 ADCERP CCn1ccnc1/C=C1/CC[NH2+]C1 575562257 352685445 /nfs/dbraw/zinc/68/54/45/352685445.db2.gz ZTQHPZAMEJLSKO-CLFYSBASSA-N 2 0 177.251 1.280 10 10 ADCERP C[C@@H](c1cc(C[NH3+])ccc1O)[NH+](C)C 257811597 573427501 /nfs/dbraw/zinc/42/75/01/573427501.db2.gz BHSVDUCLIFDPGY-QMMMGPOBSA-N 2 0 194.278 1.474 10 10 ADCERP C[NH2+][C@@H](C)c1cc(C[NH3+])ccc1O 257904926 573934584 /nfs/dbraw/zinc/93/45/84/573934584.db2.gz PLWLQJAZRKSOII-ZETCQYMHSA-N 2 0 180.251 1.131 10 10 ADCERP C[NH2+][C@H](C)c1cc(C[NH3+])ccc1O 257904924 573934291 /nfs/dbraw/zinc/93/42/91/573934291.db2.gz PLWLQJAZRKSOII-SSDOTTSWSA-N 2 0 180.251 1.131 10 10 ADCERP