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@H]([NH2+][C@@H]1C[C@@H]2OCCC[C@H]12)c1cc(Br)ccc1[O-] ZINC000252007573 1029172747 /nfs/dbraw/zinc/17/27/47/1029172747.db2.gz XEOFJYIXQDONER-UJDVCPFMSA-N 0 1 340.261 3.763 10 10 EHCEMN C[C@H]([NH2+][C@@H]1CCO[C@@]2(CCSC2)C1)c1cc(Cl)ccc1[O-] ZINC000248492700 1028916490 /nfs/dbraw/zinc/91/64/90/1028916490.db2.gz JMZAHWSJLVJOPE-GHJWDPDVSA-N 0 1 327.877 3.751 10 10 EHCEMN CC[C@@H]([NH2+]CC[C@H]1CCCO1)c1cc(Br)ccc1[O-] ZINC000038095575 202100194 /nfs/dbraw/zinc/10/01/94/202100194.db2.gz NDWQTEXBDCOMBQ-TZMCWYRMSA-N 0 1 328.250 3.765 10 10 EHCEMN COc1ccc(O)c(CN2C[C@@H](C)O[C@H](c3ccc(F)cc3)C2)c1 ZINC000245638733 1028955415 /nfs/dbraw/zinc/95/54/15/1028955415.db2.gz CUKYRBXTGXYMOB-YJYMSZOUSA-N 0 1 331.387 3.502 10 10 EHCEMN Cc1csc([C@H]2COCCN2Cc2c(O)ccc(Cl)c2F)n1 ZINC000191536451 1036412545 /nfs/dbraw/zinc/41/25/45/1036412545.db2.gz NBVOLTABTZFBSW-GFCCVEGCSA-N 0 1 342.823 3.523 10 10 EHCEMN Cc1nc([C@H](N[C@@H](C)c2cc(Cl)ccc2O)c2ccccc2)n[nH]1 ZINC000185324202 1032394287 /nfs/dbraw/zinc/39/42/87/1032394287.db2.gz IZHLYXCFUTZIDG-APPDUMDISA-N 0 1 342.830 3.912 10 10 EHCEMN C[C@H](NCc1cc(F)ccc1Br)c1cc(O)ccc1O ZINC000038038947 202093137 /nfs/dbraw/zinc/09/31/37/202093137.db2.gz XDQAVDWODUNFNB-VIFPVBQESA-N 0 1 340.192 3.850 10 10 EHCEMN CC(=O)c1cc(F)cc(CN2CCC(c3nc(C)cs3)CC2)c1O ZINC000079407770 1029638437 /nfs/dbraw/zinc/63/84/37/1029638437.db2.gz LRFWLWHMTOKKHW-UHFFFAOYSA-N 0 1 348.443 3.878 10 10 EHCEMN Cc1csc([C@@H]2COCCN2Cc2c(O)ccc(Cl)c2F)n1 ZINC000191536437 1036412825 /nfs/dbraw/zinc/41/28/25/1036412825.db2.gz NBVOLTABTZFBSW-LBPRGKRZSA-N 0 1 342.823 3.523 10 10 EHCEMN Cc1nc([C@H](NCc2cccc(Cl)c2O)c2ccccc2F)no1 ZINC000182245301 1032080922 /nfs/dbraw/zinc/08/09/22/1032080922.db2.gz GPSNJPGBAAYIQF-OAHLLOKOSA-N 0 1 347.777 3.755 10 10 EHCEMN C[C@H]([NH2+][C@@H]1CCC[C@@H]2OCC[C@H]21)c1ccc(Br)cc1[O-] ZINC000248515882 1028882797 /nfs/dbraw/zinc/88/27/97/1028882797.db2.gz OLAKEMVNQMLSAA-BWPSIRRCSA-N 0 1 340.261 3.763 10 10 EHCEMN COc1cccc(CN2C[C@@H](C)O[C@H](c3ccc(F)cc3)C2)c1O ZINC000245805779 1029321875 /nfs/dbraw/zinc/32/18/75/1029321875.db2.gz YNEHJUUEYKKHDR-ACJLOTCBSA-N 0 1 331.387 3.502 10 10 EHCEMN C[C@H]([NH2+][C@@H]1[C@H]2CCO[C@@H]2C1(C)C)c1ccc(Br)cc1[O-] ZINC000248523525 1028883333 /nfs/dbraw/zinc/88/33/33/1028883333.db2.gz SQGPVGKSBQHROI-FFFUXKDYSA-N 0 1 340.261 3.619 10 10 EHCEMN COc1ccc(O)c(CN2C[C@@H](c3ccc(F)cc3)O[C@@H](C)C2)c1 ZINC000245638722 1028956541 /nfs/dbraw/zinc/95/65/41/1028956541.db2.gz CUKYRBXTGXYMOB-DJJJIMSYSA-N 0 1 331.387 3.502 10 10 EHCEMN Cc1ccc(/C=C2/SC(=S)N(CN3CCCCCC3)C2=O)o1 ZINC000058981532 563947484 /nfs/dbraw/zinc/94/74/84/563947484.db2.gz RFKWBZYVNHTGIR-GXDHUFHOSA-N 0 1 336.482 3.623 10 10 EHCEMN CC[C@@H]([NH2+]CC[C@@H]1CCCO1)c1cc(Br)ccc1[O-] ZINC000038095573 202100136 /nfs/dbraw/zinc/10/01/36/202100136.db2.gz NDWQTEXBDCOMBQ-GXTWGEPZSA-N 0 1 328.250 3.765 10 10 EHCEMN C[C@H]([NH2+][C@H]1CCO[C@@H](C2CC2)C1)c1ccc(Br)cc1[O-] ZINC000248875837 1028960450 /nfs/dbraw/zinc/96/04/50/1028960450.db2.gz RBPGUFKWAFXRQL-YNZJMPHRSA-N 0 1 340.261 3.763 10 10 EHCEMN C[C@@H]([NH2+]CC[C@H]1C(=O)Nc2ccccc21)c1cc(Cl)ccc1[O-] ZINC000185877905 1035554392 /nfs/dbraw/zinc/55/43/92/1035554392.db2.gz MJMIPKPLIDDBBY-BXUZGUMPSA-N 0 1 330.815 3.822 10 10 EHCEMN CC(C)c1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(Cl)ccc1O ZINC000185683755 1035510781 /nfs/dbraw/zinc/51/07/81/1035510781.db2.gz UQIFZVHKVSFJLC-SMDDNHRTSA-N 0 1 334.851 3.946 10 10 EHCEMN CC(C)c1nc2n(n1)CCC[C@H]2NCc1c(O)ccc(Cl)c1F ZINC000191308021 1036363321 /nfs/dbraw/zinc/36/33/21/1036363321.db2.gz UUOXHXTWABAHEQ-GFCCVEGCSA-N 0 1 338.814 3.524 10 10 EHCEMN Cc1nc([C@@H](N[C@@H](C)c2cc(Cl)ccc2O)c2ccccc2)n[nH]1 ZINC000185324220 1032394140 /nfs/dbraw/zinc/39/41/40/1032394140.db2.gz IZHLYXCFUTZIDG-GTNSWQLSSA-N 0 1 342.830 3.912 10 10 EHCEMN C[C@@H]([NH2+]Cc1ncc(-c2ccccc2)cn1)c1ccc(F)c(F)c1[O-] ZINC000187920019 1035869700 /nfs/dbraw/zinc/86/97/00/1035869700.db2.gz APKJUDGDRWNYRZ-GFCCVEGCSA-N 0 1 341.361 3.978 10 10 EHCEMN C[C@H]([NH2+]C[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(F)c(F)c1[O-] ZINC000195133573 1028583249 /nfs/dbraw/zinc/58/32/49/1028583249.db2.gz PAMSTEBSMHQSQC-HOCLYGCPSA-N 0 1 346.421 3.843 10 10 EHCEMN C[C@@H](NCc1cc(F)ccc1Br)c1ccc(O)cc1O ZINC000038038982 202092424 /nfs/dbraw/zinc/09/24/24/202092424.db2.gz KQNOCFDMBGJMGX-SECBINFHSA-N 0 1 340.192 3.850 10 10 EHCEMN Cc1nc([C@H](N[C@H](C)c2ccc(N(C)C)cc2)c2ccccc2)n[nH]1 ZINC000162509429 1042735919 /nfs/dbraw/zinc/73/59/19/1042735919.db2.gz VYNFEHHLTKFFBC-AUUYWEPGSA-N 0 1 335.455 3.619 10 10 EHCEMN C[N@@H+]1CCC[C@H]1c1c([O-])cc2oc(-c3ccccc3)cc(=O)c2c1O ZINC000000900050 560179390 /nfs/dbraw/zinc/17/93/90/560179390.db2.gz OTHGANFGYSWHJH-ZDUSSCGKSA-N 0 1 337.375 3.638 10 10 in-vitro EHCEMN C[N@H+]1CCC[C@H]1c1c([O-])cc2oc(-c3ccccc3)cc(=O)c2c1O ZINC000000900050 560179392 /nfs/dbraw/zinc/17/93/92/560179392.db2.gz OTHGANFGYSWHJH-ZDUSSCGKSA-N 0 1 337.375 3.638 10 10 in-vitro EHCEMN C[C@@H]([NH2+]CC[C@@H]1C(=O)Nc2ccccc21)c1cc(Cl)ccc1[O-] ZINC000185877948 1035554075 /nfs/dbraw/zinc/55/40/75/1035554075.db2.gz MJMIPKPLIDDBBY-RISCZKNCSA-N 0 1 330.815 3.822 10 10 EHCEMN CC[C@H]([NH2+][C@@H]1C[C@H]2OCCC[C@H]12)c1cc(Br)ccc1[O-] ZINC000187277687 1035803140 /nfs/dbraw/zinc/80/31/40/1035803140.db2.gz XEOFJYIXQDONER-UZMCECQYSA-N 0 1 340.261 3.763 10 10 EHCEMN CC[C@H]([NH2+]CC[C@H]1CCCO1)c1cc(Br)ccc1[O-] ZINC000038095574 213201248 /nfs/dbraw/zinc/20/12/48/213201248.db2.gz NDWQTEXBDCOMBQ-OCCSQVGLSA-N 0 1 328.250 3.765 10 10 EHCEMN C[N@@H+]1CCC[C@@H]1c1c([O-])cc2oc(-c3ccccc3)cc(=O)c2c1O ZINC000000900054 560179430 /nfs/dbraw/zinc/17/94/30/560179430.db2.gz OTHGANFGYSWHJH-CYBMUJFWSA-N 0 1 337.375 3.638 10 10 in-vitro EHCEMN C[N@H+]1CCC[C@@H]1c1c([O-])cc2oc(-c3ccccc3)cc(=O)c2c1O ZINC000000900054 560179432 /nfs/dbraw/zinc/17/94/32/560179432.db2.gz OTHGANFGYSWHJH-CYBMUJFWSA-N 0 1 337.375 3.638 10 10 in-vitro EHCEMN Cc1nc([C@@H](N[C@H](C)c2cc(Cl)ccc2O)c2ccccc2)n[nH]1 ZINC000185324253 1032393630 /nfs/dbraw/zinc/39/36/30/1032393630.db2.gz IZHLYXCFUTZIDG-DIFFPNOSSA-N 0 1 342.830 3.912 10 10 EHCEMN C[C@@H]([NH2+]C[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(F)c(F)c1[O-] ZINC000195133583 1028584968 /nfs/dbraw/zinc/58/49/68/1028584968.db2.gz PAMSTEBSMHQSQC-ZBFHGGJFSA-N 0 1 346.421 3.843 10 10 EHCEMN Cn1ccnc1C[C@@H]1CCC[N@H+](Cc2c([O-])ccc3ccccc32)C1 ZINC000184733103 1032306030 /nfs/dbraw/zinc/30/60/30/1032306030.db2.gz GLYZJWMHBAVGHX-INIZCTEOSA-N 0 1 335.451 3.734 10 10 EHCEMN Cn1ccnc1C[C@@H]1CCC[N@@H+](Cc2c([O-])ccc3ccccc32)C1 ZINC000184733103 1032306044 /nfs/dbraw/zinc/30/60/44/1032306044.db2.gz GLYZJWMHBAVGHX-INIZCTEOSA-N 0 1 335.451 3.734 10 10 EHCEMN CC(C)c1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cc(Cl)ccc1O ZINC000185683738 1035511798 /nfs/dbraw/zinc/51/17/98/1035511798.db2.gz UQIFZVHKVSFJLC-FZMZJTMJSA-N 0 1 334.851 3.946 10 10 EHCEMN C[C@@H]([NH2+]C[C@H]1CCN(Cc2ccccc2)C1)c1ccc(F)c(F)c1[O-] ZINC000195133609 1028584631 /nfs/dbraw/zinc/58/46/31/1028584631.db2.gz PAMSTEBSMHQSQC-GDBMZVCRSA-N 0 1 346.421 3.843 10 10 EHCEMN Cc1nc([C@H](N[C@H](C)c2cc(Cl)ccc2O)c2ccccc2)n[nH]1 ZINC000185324234 1032392941 /nfs/dbraw/zinc/39/29/41/1032392941.db2.gz IZHLYXCFUTZIDG-PIGZYNQJSA-N 0 1 342.830 3.912 10 10 EHCEMN C[C@H]([NH2+][C@@H]1[C@@H]2CCO[C@H]2C1(C)C)c1ccc(Br)cc1[O-] ZINC000248523527 1028881978 /nfs/dbraw/zinc/88/19/78/1028881978.db2.gz SQGPVGKSBQHROI-JQWOWJDXSA-N 0 1 340.261 3.619 10 10 EHCEMN CC[C@@H]([NH2+][C@@H]1CCC[C@@H]1OC)c1cc(Br)ccc1[O-] ZINC000050369836 214054850 /nfs/dbraw/zinc/05/48/50/214054850.db2.gz MHZFNWSXLGVOOX-NFAWXSAZSA-N 0 1 328.250 3.763 10 10 EHCEMN C[C@H]([NH2+][C@@H]1CCC[C@H]2OCC[C@H]21)c1cc(Br)ccc1[O-] ZINC000248519565 1028882524 /nfs/dbraw/zinc/88/25/24/1028882524.db2.gz QODYQPKYJQLVPI-PNEXNCLXSA-N 0 1 340.261 3.763 10 10 EHCEMN C[C@H]([NH2+]CC[C@H]1C(=O)Nc2ccccc21)c1cc(Cl)ccc1[O-] ZINC000185877886 1035554914 /nfs/dbraw/zinc/55/49/14/1035554914.db2.gz MJMIPKPLIDDBBY-SMDDNHRTSA-N 0 1 330.815 3.822 10 10 EHCEMN CC[C@H]([NH2+][C@H]1CCC[C@@H]1OC)c1cc(Br)ccc1[O-] ZINC000050369837 214054249 /nfs/dbraw/zinc/05/42/49/214054249.db2.gz MHZFNWSXLGVOOX-YDHLFZDLSA-N 0 1 328.250 3.763 10 10 EHCEMN CC[C@H]([NH2+][C@@H]1CCC[C@@H]1OC)c1cc(Br)ccc1[O-] ZINC000050369834 214054580 /nfs/dbraw/zinc/05/45/80/214054580.db2.gz MHZFNWSXLGVOOX-GUTXKFCHSA-N 0 1 328.250 3.763 10 10 EHCEMN CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@@H](c3nccs3)C2)c1[O-] ZINC000175616210 1031354622 /nfs/dbraw/zinc/35/46/22/1031354622.db2.gz WNPGXBVVGHWKDA-GFCCVEGCSA-N 0 1 334.416 3.570 10 10 EHCEMN CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@@H](c3nccs3)C2)c1[O-] ZINC000175616210 1031354637 /nfs/dbraw/zinc/35/46/37/1031354637.db2.gz WNPGXBVVGHWKDA-GFCCVEGCSA-N 0 1 334.416 3.570 10 10 EHCEMN CC(=O)c1cc(F)cc(CN2CCC[C@@H](c3nccs3)C2)c1O ZINC000175616210 1031354649 /nfs/dbraw/zinc/35/46/49/1031354649.db2.gz WNPGXBVVGHWKDA-GFCCVEGCSA-N 0 1 334.416 3.570 10 10 EHCEMN CC(C)c1nc2n(n1)CCC[C@@H]2N[C@H](C)c1cc(Cl)ccc1O ZINC000185683772 1035510670 /nfs/dbraw/zinc/51/06/70/1035510670.db2.gz UQIFZVHKVSFJLC-RISCZKNCSA-N 0 1 334.851 3.946 10 10 EHCEMN C[C@H]([NH2+][C@@H]1[C@@H]2CCO[C@H]2C1(C)C)c1cc(Br)ccc1[O-] ZINC000248521349 1028883175 /nfs/dbraw/zinc/88/31/75/1028883175.db2.gz RLUYLMUXDOAGKA-YZENIEGJSA-N 0 1 340.261 3.619 10 10 EHCEMN CC[C@H]1CN(Cc2ccc(OC)cc2O)Cc2cc(OC)ccc2O1 ZINC000011871606 211261084 /nfs/dbraw/zinc/26/10/84/211261084.db2.gz GFPDMHXAOFCPMU-INIZCTEOSA-N 0 1 343.423 3.583 10 10 EHCEMN CC(C)c1nc2n(n1)CCC[C@@H]2NCc1c(O)ccc(Cl)c1F ZINC000191308004 1036362899 /nfs/dbraw/zinc/36/28/99/1036362899.db2.gz UUOXHXTWABAHEQ-LBPRGKRZSA-N 0 1 338.814 3.524 10 10 EHCEMN C[C@H]([NH2+][C@@H]1CCC[C@@H]2OCC[C@@H]21)c1ccc(Br)cc1[O-] ZINC000248515883 1028883042 /nfs/dbraw/zinc/88/30/42/1028883042.db2.gz OLAKEMVNQMLSAA-YDEYXMKJSA-N 0 1 340.261 3.763 10 10 EHCEMN C[C@H]([NH2+][C@@H]1CCC[C@@H]2OCC[C@@H]21)c1cc(Br)ccc1[O-] ZINC000248519569 1028883219 /nfs/dbraw/zinc/88/32/19/1028883219.db2.gz QODYQPKYJQLVPI-SFXCNKRSSA-N 0 1 340.261 3.763 10 10 EHCEMN CC[C@H]([NH2+][C@@H]1C[C@@H]2OCCC[C@@H]12)c1cc(Br)ccc1[O-] ZINC000252007577 1029173302 /nfs/dbraw/zinc/17/33/02/1029173302.db2.gz XEOFJYIXQDONER-ZIEJDFEHSA-N 0 1 340.261 3.763 10 10 EHCEMN COc1ccc(CNCc2ccccc2Cl)cc1Cn1ccnc1 ZINC000009740666 211121260 /nfs/dbraw/zinc/12/12/60/211121260.db2.gz WUCPXJZKIGXNNK-UHFFFAOYSA-N 0 1 341.842 3.883 10 10 EHCEMN C[C@H]([NH2+][C@@H]1[C@H]2CCO[C@H]2C1(C)C)c1cc(Br)ccc1[O-] ZINC000248521347 1028882149 /nfs/dbraw/zinc/88/21/49/1028882149.db2.gz RLUYLMUXDOAGKA-FOOGCRFISA-N 0 1 340.261 3.619 10 10 EHCEMN CC[C@@H]([NH2+][C@H]1CCC[C@@H]1OC)c1cc(Br)ccc1[O-] ZINC000050369839 214054363 /nfs/dbraw/zinc/05/43/63/214054363.db2.gz MHZFNWSXLGVOOX-IPYPFGDCSA-N 0 1 328.250 3.763 10 10 EHCEMN C[C@H]([NH2+]C[C@H]1CCN(Cc2ccccc2)C1)c1ccc(F)c(F)c1[O-] ZINC000195133594 1028584231 /nfs/dbraw/zinc/58/42/31/1028584231.db2.gz PAMSTEBSMHQSQC-GOEBONIOSA-N 0 1 346.421 3.843 10 10 EHCEMN C[C@H]([NH2+][C@@H]1CCO[C@@H](C2CC2)C1)c1ccc(Br)cc1[O-] ZINC000248875835 1028959691 /nfs/dbraw/zinc/95/96/91/1028959691.db2.gz RBPGUFKWAFXRQL-OWRWGESLSA-N 0 1 340.261 3.763 10 10 EHCEMN C[C@H]([NH2+]CC[C@@H]1C(=O)Nc2ccccc21)c1cc(Cl)ccc1[O-] ZINC000185877923 1035554865 /nfs/dbraw/zinc/55/48/65/1035554865.db2.gz MJMIPKPLIDDBBY-FZMZJTMJSA-N 0 1 330.815 3.822 10 10 EHCEMN C[C@H]([NH2+]Cc1ncc(-c2ccccc2)cn1)c1ccc(F)c(F)c1[O-] ZINC000187919990 1035869798 /nfs/dbraw/zinc/86/97/98/1035869798.db2.gz APKJUDGDRWNYRZ-LBPRGKRZSA-N 0 1 341.361 3.978 10 10 EHCEMN CCOc1cccc(CN2C[C@@H](C)O[C@@H](c3ccsc3)C2)c1O ZINC000245799499 1029313745 /nfs/dbraw/zinc/31/37/45/1029313745.db2.gz XOMOSLRVTQXHCE-CXAGYDPISA-N 0 1 333.453 3.814 10 10 EHCEMN Cc1nc([C@@H](NCc2cccc(Cl)c2O)c2ccccc2F)no1 ZINC000182245317 1032082575 /nfs/dbraw/zinc/08/25/75/1032082575.db2.gz GPSNJPGBAAYIQF-HNNXBMFYSA-N 0 1 347.777 3.755 10 10 EHCEMN C[C@H]([NH2+][C@@H]1CCC[C@H]2OCC[C@H]21)c1ccc(Br)cc1[O-] ZINC000248515884 1028882300 /nfs/dbraw/zinc/88/23/00/1028882300.db2.gz OLAKEMVNQMLSAA-YZOIGVHSSA-N 0 1 340.261 3.763 10 10 EHCEMN C[C@H]([NH2+][C@H]1CCO[C@@H](C2CC2)C1)c1cc(Br)ccc1[O-] ZINC000248802816 1028949596 /nfs/dbraw/zinc/94/95/96/1028949596.db2.gz JUWZTBLBGBMELE-YNZJMPHRSA-N 0 1 340.261 3.763 10 10 EHCEMN Cc1nc([C@@H](N[C@H](C)c2ccc(N(C)C)cc2)c2ccccc2)n[nH]1 ZINC000162509548 1042736383 /nfs/dbraw/zinc/73/63/83/1042736383.db2.gz VYNFEHHLTKFFBC-KUHUBIRLSA-N 0 1 335.455 3.619 10 10 EHCEMN COc1cccc(CN2C[C@@H](c3ccc(F)cc3)O[C@@H](C)C2)c1O ZINC000245805783 1029321304 /nfs/dbraw/zinc/32/13/04/1029321304.db2.gz YNEHJUUEYKKHDR-UGSOOPFHSA-N 0 1 331.387 3.502 10 10 EHCEMN Cn1ccnc1C[C@H]1CCC[N@H+](Cc2c([O-])ccc3ccccc32)C1 ZINC000184733119 1032306732 /nfs/dbraw/zinc/30/67/32/1032306732.db2.gz GLYZJWMHBAVGHX-MRXNPFEDSA-N 0 1 335.451 3.734 10 10 EHCEMN Cn1ccnc1C[C@H]1CCC[N@@H+](Cc2c([O-])ccc3ccccc32)C1 ZINC000184733119 1032306746 /nfs/dbraw/zinc/30/67/46/1032306746.db2.gz GLYZJWMHBAVGHX-MRXNPFEDSA-N 0 1 335.451 3.734 10 10 EHCEMN C[C@@H](NCc1cc(F)ccc1Br)c1cc(O)ccc1O ZINC000038038948 213195341 /nfs/dbraw/zinc/19/53/41/213195341.db2.gz XDQAVDWODUNFNB-SECBINFHSA-N 0 1 340.192 3.850 10 10 EHCEMN C[C@H](NCc1cc(F)ccc1Br)c1ccc(O)cc1O ZINC000038038981 213196145 /nfs/dbraw/zinc/19/61/45/213196145.db2.gz KQNOCFDMBGJMGX-VIFPVBQESA-N 0 1 340.192 3.850 10 10 EHCEMN Oc1ccc(Cl)c(F)c1CNCc1ncc(-c2ccccc2)cn1 ZINC000191601170 1036420446 /nfs/dbraw/zinc/42/04/46/1036420446.db2.gz FZMJOULZVRZOLJ-UHFFFAOYSA-N 0 1 343.789 3.932 10 10 EHCEMN Cc1nc([C@@H](N[C@@H](C)c2ccc(N(C)C)cc2)c2ccccc2)n[nH]1 ZINC000162509304 1042735951 /nfs/dbraw/zinc/73/59/51/1042735951.db2.gz VYNFEHHLTKFFBC-LIRRHRJNSA-N 0 1 335.455 3.619 10 10 EHCEMN C[C@H]([NH2+][C@@H]1CCO[C@@H](C2CC2)C1)c1cc(Br)ccc1[O-] ZINC000248802806 1028951134 /nfs/dbraw/zinc/95/11/34/1028951134.db2.gz JUWZTBLBGBMELE-OWRWGESLSA-N 0 1 340.261 3.763 10 10 EHCEMN CCOc1cccc(CN2C[C@H](C)O[C@@H](c3ccsc3)C2)c1O ZINC000245799502 1029315466 /nfs/dbraw/zinc/31/54/66/1029315466.db2.gz XOMOSLRVTQXHCE-SUMWQHHRSA-N 0 1 333.453 3.814 10 10 EHCEMN O=c1c(Cc2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1 ZINC000100120912 219091775 /nfs/dbraw/zinc/09/17/75/219091775.db2.gz GSTJUQAYAGGXPJ-UHFFFAOYSA-N 0 1 342.398 3.840 10 10 EHCEMN C[C@H]([NH2+][C@H]1CCO[C@@]2(CCSC2)C1)c1cc(Cl)ccc1[O-] ZINC000248492701 1028916465 /nfs/dbraw/zinc/91/64/65/1028916465.db2.gz JMZAHWSJLVJOPE-RBOXIYTFSA-N 0 1 327.877 3.751 10 10 EHCEMN CC(C)c1nc2n(n1)CCC[C@H]2N[C@H](C)c1cc(Cl)ccc1O ZINC000185683793 1035511689 /nfs/dbraw/zinc/51/16/89/1035511689.db2.gz UQIFZVHKVSFJLC-BXUZGUMPSA-N 0 1 334.851 3.946 10 10 EHCEMN C[C@H]([NH2+][C@@H]1[C@H]2CCO[C@@H]2C1(C)C)c1cc(Br)ccc1[O-] ZINC000248521348 1028882172 /nfs/dbraw/zinc/88/21/72/1028882172.db2.gz RLUYLMUXDOAGKA-PVRXDPTQSA-N 0 1 340.261 3.619 10 10 EHCEMN C[C@H]([NH2+]C1CCN(c2ncccn2)CC1)c1ccc2ccccc2c1[O-] ZINC000192711959 1036542847 /nfs/dbraw/zinc/54/28/47/1036542847.db2.gz SYPIYTRFKPJNES-HNNXBMFYSA-N 0 1 348.450 3.655 10 10 EHCEMN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1 ZINC000004982640 210347705 /nfs/dbraw/zinc/34/77/05/210347705.db2.gz KTCBIEZBSUXWRM-GZTJUZNOSA-N 0 1 336.351 3.622 10 10 EHCEMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1 ZINC000004982640 210347707 /nfs/dbraw/zinc/34/77/07/210347707.db2.gz KTCBIEZBSUXWRM-GZTJUZNOSA-N 0 1 336.351 3.622 10 10 EHCEMN CC[C@H]([NH2+]CC[C@@H]1CCCO1)c1cc(Br)ccc1[O-] ZINC000038095572 213200531 /nfs/dbraw/zinc/20/05/31/213200531.db2.gz NDWQTEXBDCOMBQ-JSGCOSHPSA-N 0 1 328.250 3.765 10 10 EHCEMN CC[C@@H]1CN(Cc2ccc(OC)cc2O)Cc2cc(OC)ccc2O1 ZINC000011871605 211260868 /nfs/dbraw/zinc/26/08/68/211260868.db2.gz GFPDMHXAOFCPMU-MRXNPFEDSA-N 0 1 343.423 3.583 10 10 EHCEMN COc1cc(Cl)cc(C[N@@H+](CCC(=O)[O-])Cc2ccccc2)c1O ZINC000692415542 976456582 /nfs/dbraw/zinc/45/65/82/976456582.db2.gz PGINHFGWDHSLLJ-UHFFFAOYSA-N 0 1 349.814 3.531 10 10 EHCEMN C[C@H]([NH2+][C@@H]1CCC[C@@H]2OCC[C@H]21)c1cc(Br)ccc1[O-] ZINC000248519561 1028883281 /nfs/dbraw/zinc/88/32/81/1028883281.db2.gz QODYQPKYJQLVPI-JPYFCXBMSA-N 0 1 340.261 3.763 10 10 EHCEMN CC[C@H]([NH2+][C@@H]1C[C@H]2OCCC[C@@H]12)c1cc(Br)ccc1[O-] ZINC000252007575 1029172879 /nfs/dbraw/zinc/17/28/79/1029172879.db2.gz XEOFJYIXQDONER-YYWXWVFPSA-N 0 1 340.261 3.763 10 10 EHCEMN CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@H](c3nccs3)C2)c1[O-] ZINC000175616191 1031355462 /nfs/dbraw/zinc/35/54/62/1031355462.db2.gz WNPGXBVVGHWKDA-LBPRGKRZSA-N 0 1 334.416 3.570 10 10 EHCEMN CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@H](c3nccs3)C2)c1[O-] ZINC000175616191 1031355473 /nfs/dbraw/zinc/35/54/73/1031355473.db2.gz WNPGXBVVGHWKDA-LBPRGKRZSA-N 0 1 334.416 3.570 10 10 EHCEMN CC(=O)c1cc(F)cc(CN2CCC[C@H](c3nccs3)C2)c1O ZINC000175616191 1031355486 /nfs/dbraw/zinc/35/54/86/1031355486.db2.gz WNPGXBVVGHWKDA-LBPRGKRZSA-N 0 1 334.416 3.570 10 10 EHCEMN Cc1nc([C@H](N[C@@H](C)c2ccc(N(C)C)cc2)c2ccccc2)n[nH]1 ZINC000162509176 1042735490 /nfs/dbraw/zinc/73/54/90/1042735490.db2.gz VYNFEHHLTKFFBC-IFXJQAMLSA-N 0 1 335.455 3.619 10 10 EHCEMN C[C@@H]([NH2+]C1CCN(c2ncccn2)CC1)c1ccc2ccccc2c1[O-] ZINC000192711975 1036541482 /nfs/dbraw/zinc/54/14/82/1036541482.db2.gz SYPIYTRFKPJNES-OAHLLOKOSA-N 0 1 348.450 3.655 10 10 EHCEMN COc1ccc(-c2c(C)c3cc([O-])c(C[NH+](C)C)cc3oc2=O)cc1 ZINC000094993476 218271429 /nfs/dbraw/zinc/27/14/29/218271429.db2.gz NSLHOADQKZYXSV-UHFFFAOYSA-N 0 1 339.391 3.544 10 10 EHCEMN C[C@H]([NH2+][C@@H]1[C@H]2CCO[C@H]2C1(C)C)c1ccc(Br)cc1[O-] ZINC000248523529 1028882474 /nfs/dbraw/zinc/88/24/74/1028882474.db2.gz SQGPVGKSBQHROI-ZEQHWRKHSA-N 0 1 340.261 3.619 10 10 EHCEMN