smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+]1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc(Br)cc21 ZINC000001731586 536354516 /nfs/dbraw/zinc/35/45/16/536354516.db2.gz HGXSRQXHKMFKJM-MRXNPFEDSA-N 1 1 403.389 5.926 10 0 HKAEMO COc1cccc2cc(C)c(-c3c(OC)cc4c(c3OC)[C@@H](C)[N@H+](C)[C@@H](C)C4)c(O)c21 ZINC000004654687 560198944 /nfs/dbraw/zinc/19/89/44/560198944.db2.gz BHQAJMGEYYHIGV-JKSUJKDBSA-N 1 1 421.537 5.484 10 0 in-vitro HKAEMO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[N@@H+](C)[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000004743444 560199824 /nfs/dbraw/zinc/19/98/24/560199824.db2.gz GWWAUGFEXKPHIM-OXKYWHGHSA-N 1 1 401.723 7.790 10 0 in-vitro HKAEMO C[N@H+]1CCCC[C@H]1CCN1c2ccccc2Sc2ccc(Br)cc21 ZINC000005011699 536357526 /nfs/dbraw/zinc/35/75/26/536357526.db2.gz HGXSRQXHKMFKJM-INIZCTEOSA-N 1 1 403.389 5.926 10 0 HKAEMO COc1cc(Cl)cc(C[NH2+]Cc2ccccc2Cl)c1OCc1ccccc1 ZINC000010474098 558258032 /nfs/dbraw/zinc/25/80/32/558258032.db2.gz CYRNIYCAJLIWQE-UHFFFAOYSA-N 1 1 402.321 5.871 10 0 HKAEMO COc1cccc(-c2nc(C[N@H+](C)Cc3cc4ccccc4s3)c(C)o2)c1OC ZINC000012073621 560888694 /nfs/dbraw/zinc/88/86/94/560888694.db2.gz LMECUXSLEWGIOK-UHFFFAOYSA-N 1 1 408.523 5.514 10 0 HKAEMO COc1cccc(-c2nc(C[N@@H+](C)Cc3cc4ccccc4s3)c(C)o2)c1OC ZINC000012073621 560888695 /nfs/dbraw/zinc/88/86/95/560888695.db2.gz LMECUXSLEWGIOK-UHFFFAOYSA-N 1 1 408.523 5.514 10 0 HKAEMO CCCCN1C(=O)CC[C@@H]2C[N@H+](Cc3ccc(-c4cccc(Cl)c4)o3)CC[C@@H]21 ZINC000012209222 558353566 /nfs/dbraw/zinc/35/35/66/558353566.db2.gz VEJTVUAKDSNFAC-NQIIRXRSSA-N 1 1 400.950 5.213 10 0 HKAEMO COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCC[N@@H+](Cc2cc(C)c(C)o2)C1 ZINC000012302964 568464282 /nfs/dbraw/zinc/46/42/82/568464282.db2.gz LGIFPPQHVDVNCN-KRWDZBQOSA-N 1 1 404.938 5.189 10 0 HKAEMO COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCC[N@@H+](Cc2cc(C)c(C)o2)C1 ZINC000012302966 568464288 /nfs/dbraw/zinc/46/42/88/568464288.db2.gz LGIFPPQHVDVNCN-QGZVFWFLSA-N 1 1 404.938 5.189 10 0 HKAEMO CCOc1cccc(C[NH2+]Cc2ccccc2Cl)c1OCc1ccc(Cl)cc1 ZINC000013717446 558579976 /nfs/dbraw/zinc/57/99/76/558579976.db2.gz OIWMHNVHINSAAW-UHFFFAOYSA-N 1 1 416.348 6.261 10 0 HKAEMO CCOc1cccc(C[NH2+]Cc2ccccc2Cl)c1OCc1ccccc1Cl ZINC000013717448 558579986 /nfs/dbraw/zinc/57/99/86/558579986.db2.gz CKVHRLUCMWNMPS-UHFFFAOYSA-N 1 1 416.348 6.261 10 0 HKAEMO COc1ccccc1C[NH2+]Cc1ccccc1OCc1ccc(Cl)cc1Cl ZINC000013720242 558581456 /nfs/dbraw/zinc/58/14/56/558581456.db2.gz WTMKSDPFHDDGDD-UHFFFAOYSA-N 1 1 402.321 5.871 10 0 HKAEMO COc1ccccc1C[NH2+]Cc1cc(Br)ccc1OCc1ccccc1 ZINC000013720362 558581395 /nfs/dbraw/zinc/58/13/95/558581395.db2.gz UYMTWYOQNYZQLO-UHFFFAOYSA-N 1 1 412.327 5.327 10 0 HKAEMO COc1ccccc1C[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1 ZINC000013720473 558581574 /nfs/dbraw/zinc/58/15/74/558581574.db2.gz BTCCFDHGAMPYLN-UHFFFAOYSA-N 1 1 402.321 5.871 10 0 HKAEMO COc1ccccc1C[NH2+]Cc1cc(Cl)ccc1OCc1ccccc1Cl ZINC000013720476 558581667 /nfs/dbraw/zinc/58/16/67/558581667.db2.gz PMKOHDCWMKVIMH-UHFFFAOYSA-N 1 1 402.321 5.871 10 0 HKAEMO COc1ccccc1C[NH2+]Cc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013720721 558581693 /nfs/dbraw/zinc/58/16/93/558581693.db2.gz AXCJQPXSZHHALY-UHFFFAOYSA-N 1 1 416.348 6.179 10 0 HKAEMO COc1ccccc1C[NH2+]Cc1ccc(-c2ccc(Br)cc2Cl)o1 ZINC000013720753 558581598 /nfs/dbraw/zinc/58/15/98/558581598.db2.gz LNCOSPPPLGGSQB-UHFFFAOYSA-N 1 1 406.707 5.661 10 0 HKAEMO COc1ccccc1C[NH2+]Cc1cccc(OC)c1OCc1ccc(F)cc1Cl ZINC000013720768 558581614 /nfs/dbraw/zinc/58/16/14/558581614.db2.gz GXOJEKATIDIGRT-UHFFFAOYSA-N 1 1 415.892 5.365 10 0 HKAEMO CCOc1cccc(C[NH2+]Cc2ccccc2OC)c1OCc1ccccc1Cl ZINC000013720848 558581880 /nfs/dbraw/zinc/58/18/80/558581880.db2.gz BIDRMROUYLISJB-UHFFFAOYSA-N 1 1 411.929 5.616 10 0 HKAEMO CCOc1cccc(C[NH2+]Cc2ccccc2OC)c1OCc1ccc(Cl)cc1 ZINC000013720861 558581812 /nfs/dbraw/zinc/58/18/12/558581812.db2.gz KKRAZBQMJGCVRQ-UHFFFAOYSA-N 1 1 411.929 5.616 10 0 HKAEMO CCOc1cccc(C[NH2+]Cc2ccco2)c1OCc1ccc(Cl)cc1Cl ZINC000013730130 558586352 /nfs/dbraw/zinc/58/63/52/558586352.db2.gz KHWKPQPHZNYNTF-UHFFFAOYSA-N 1 1 406.309 5.854 10 0 HKAEMO CCOc1cccc(C[NH2+]Cc2ccccn2)c1OCc1ccc(Cl)cc1Cl ZINC000013730158 558586357 /nfs/dbraw/zinc/58/63/57/558586357.db2.gz XOGDNCQLFOFNEV-UHFFFAOYSA-N 1 1 417.336 5.656 10 0 HKAEMO Brc1ccc(-c2ccc(C[NH2+]Cc3ccccn3)o2)c(Br)c1 ZINC000013730775 558586433 /nfs/dbraw/zinc/58/64/33/558586433.db2.gz KFINPPOPAZAALW-UHFFFAOYSA-N 1 1 422.120 5.156 10 0 HKAEMO CC[NH+](CC)CCCNCc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000013734646 558587995 /nfs/dbraw/zinc/58/79/95/558587995.db2.gz AVLLZBJTVDAEBH-UHFFFAOYSA-N 1 1 418.412 5.818 10 0 HKAEMO CCOc1ccc(C[N@@H+]2CCOc3c(cc(-c4ccc(OC)cc4)cc3OC)C2)cc1 ZINC000014985877 568709046 /nfs/dbraw/zinc/70/90/46/568709046.db2.gz UNRHBRZYMQMOMZ-UHFFFAOYSA-N 1 1 419.521 5.164 10 0 HKAEMO CCOc1ccc(C[N@H+]2CCOc3c(cc(-c4ccc(OC)cc4)cc3OC)C2)cc1 ZINC000014985877 568709047 /nfs/dbraw/zinc/70/90/47/568709047.db2.gz UNRHBRZYMQMOMZ-UHFFFAOYSA-N 1 1 419.521 5.164 10 0 HKAEMO Cc1nn(C)cc1C[NH2+]Cc1cc2cc(C)ccc2nc1OCc1ccccc1Cl ZINC000014994550 558695833 /nfs/dbraw/zinc/69/58/33/558695833.db2.gz SICXFWFMIAOGPN-UHFFFAOYSA-N 1 1 420.944 5.107 10 0 HKAEMO Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCC[N@@H+](Cc3nc4ccccc4s3)C2)n1 ZINC000015070909 568749159 /nfs/dbraw/zinc/74/91/59/568749159.db2.gz KPKYVYUFPBJBIP-GOSISDBHSA-N 1 1 418.541 5.580 10 0 HKAEMO Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCC[N@@H+](Cc3nc4ccccc4s3)C2)n1 ZINC000015070911 568749204 /nfs/dbraw/zinc/74/92/04/568749204.db2.gz KPKYVYUFPBJBIP-SFHVURJKSA-N 1 1 418.541 5.580 10 0 HKAEMO Cc1ccc(-c2nc(C[N@H+]3CC[C@@](O)(c4ccccc4)[C@H]4CCCC[C@@H]43)c(C)o2)o1 ZINC000019781970 558281486 /nfs/dbraw/zinc/28/14/86/558281486.db2.gz YMHYURZIPBXVAO-UWDQQESISA-N 1 1 406.526 5.204 10 0 HKAEMO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@H+]1CCC[C@@H](c2nc3ccccc3[nH]2)C1 ZINC000020321954 568598921 /nfs/dbraw/zinc/59/89/21/568598921.db2.gz JLHCHUCSQJTXFR-QGZVFWFLSA-N 1 1 406.917 5.559 10 0 HKAEMO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@H+]1CCC[C@H](c2nc3ccccc3[nH]2)C1 ZINC000020321960 568598793 /nfs/dbraw/zinc/59/87/93/568598793.db2.gz JLHCHUCSQJTXFR-KRWDZBQOSA-N 1 1 406.917 5.559 10 0 HKAEMO CC[NH+](CC)CCNCc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000020477566 520686578 /nfs/dbraw/zinc/68/65/78/520686578.db2.gz NPOZDUNYJKEVKO-UHFFFAOYSA-N 1 1 404.385 5.428 10 0 HKAEMO Cc1c(C[NH2+]CCCN(C)C)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000020477803 558374496 /nfs/dbraw/zinc/37/44/96/558374496.db2.gz PZAKAEPCQIDFIJ-UHFFFAOYSA-N 1 1 404.385 5.346 10 0 HKAEMO COc1cc(C[NH2+]Cc2ccco2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873906 558418353 /nfs/dbraw/zinc/41/83/53/558418353.db2.gz DBZCYNKVSLQOGZ-UHFFFAOYSA-N 1 1 416.315 5.228 10 0 HKAEMO Clc1ccccc1C[NH2+]Cc1ccc(-c2ccc(Br)cc2Cl)o1 ZINC000020875615 558419218 /nfs/dbraw/zinc/41/92/18/558419218.db2.gz FFVNLWCJXXAALP-UHFFFAOYSA-N 1 1 411.126 6.306 10 0 HKAEMO COc1cccc(C[NH2+]Cc2ccccc2Cl)c1OCc1ccc(F)cc1Cl ZINC000020876184 558419097 /nfs/dbraw/zinc/41/90/97/558419097.db2.gz LZDGOOJKAAIFLW-UHFFFAOYSA-N 1 1 420.311 6.010 10 0 HKAEMO CC/C(=C(\c1ccccc1)c1ccc(OCC[N@@H+](C)CCO)cc1)c1ccccc1 ZINC000022063181 558460826 /nfs/dbraw/zinc/46/08/26/558460826.db2.gz UCDLLZADXLRSGZ-RQZHXJHFSA-N 1 1 401.550 5.359 10 0 in-vitro HKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 ZINC000022935862 558526484 /nfs/dbraw/zinc/52/64/84/558526484.db2.gz DBPMEYBKCNQVFN-QGZVFWFLSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@H+]1CCC[C@@H]1CNCc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 ZINC000022935862 558526485 /nfs/dbraw/zinc/52/64/85/558526485.db2.gz DBPMEYBKCNQVFN-QGZVFWFLSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@@H+]1CCC[C@H]1CNCc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 ZINC000022935865 558526434 /nfs/dbraw/zinc/52/64/34/558526434.db2.gz DBPMEYBKCNQVFN-KRWDZBQOSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@H+]1CCC[C@H]1CNCc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 ZINC000022935865 558526436 /nfs/dbraw/zinc/52/64/36/558526436.db2.gz DBPMEYBKCNQVFN-KRWDZBQOSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000022935875 558526825 /nfs/dbraw/zinc/52/68/25/558526825.db2.gz INSSNMSSYDLDBM-GOSISDBHSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@H+]1CCC[C@@H]1CNCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000022935875 558526828 /nfs/dbraw/zinc/52/68/28/558526828.db2.gz INSSNMSSYDLDBM-GOSISDBHSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@@H+]1CCC[C@H]1CNCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000022935877 558526763 /nfs/dbraw/zinc/52/67/63/558526763.db2.gz INSSNMSSYDLDBM-SFHVURJKSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@H+]1CCC[C@H]1CNCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000022935877 558526766 /nfs/dbraw/zinc/52/67/66/558526766.db2.gz INSSNMSSYDLDBM-SFHVURJKSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936009 558526795 /nfs/dbraw/zinc/52/67/95/558526795.db2.gz LKARNESZOMLROY-LJQANCHMSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@H+]1CCC[C@@H]1CNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936009 558526796 /nfs/dbraw/zinc/52/67/96/558526796.db2.gz LKARNESZOMLROY-LJQANCHMSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@@H+]1CCC[C@H]1CNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936012 558526833 /nfs/dbraw/zinc/52/68/33/558526833.db2.gz LKARNESZOMLROY-IBGZPJMESA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@H+]1CCC[C@H]1CNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936012 558526836 /nfs/dbraw/zinc/52/68/36/558526836.db2.gz LKARNESZOMLROY-IBGZPJMESA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@H+]1CCC[C@@H]1CNCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000022936048 558526787 /nfs/dbraw/zinc/52/67/87/558526787.db2.gz RCBAGGYUCXUVBL-LJQANCHMSA-N 1 1 423.384 5.155 10 0 HKAEMO CCN1CCC[C@@H]1C[NH2+]Cc1cccc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000022936048 558526790 /nfs/dbraw/zinc/52/67/90/558526790.db2.gz RCBAGGYUCXUVBL-LJQANCHMSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@H+]1CCC[C@H]1CNCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000022936050 558526818 /nfs/dbraw/zinc/52/68/18/558526818.db2.gz RCBAGGYUCXUVBL-IBGZPJMESA-N 1 1 423.384 5.155 10 0 HKAEMO CCN1CCC[C@H]1C[NH2+]Cc1cccc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000022936050 558526821 /nfs/dbraw/zinc/52/68/21/558526821.db2.gz RCBAGGYUCXUVBL-IBGZPJMESA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000022936056 558526586 /nfs/dbraw/zinc/52/65/86/558526586.db2.gz NPXBODOKEKAFFP-JOCHJYFZSA-N 1 1 408.973 5.646 10 0 HKAEMO CC[N@H+]1CCC[C@@H]1CNCc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000022936056 558526588 /nfs/dbraw/zinc/52/65/88/558526588.db2.gz NPXBODOKEKAFFP-JOCHJYFZSA-N 1 1 408.973 5.646 10 0 HKAEMO CC[N@@H+]1CCC[C@H]1CNCc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000022936058 558526728 /nfs/dbraw/zinc/52/67/28/558526728.db2.gz NPXBODOKEKAFFP-QFIPXVFZSA-N 1 1 408.973 5.646 10 0 HKAEMO CC[N@H+]1CCC[C@H]1CNCc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000022936058 558526731 /nfs/dbraw/zinc/52/67/31/558526731.db2.gz NPXBODOKEKAFFP-QFIPXVFZSA-N 1 1 408.973 5.646 10 0 HKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000022936060 558526868 /nfs/dbraw/zinc/52/68/68/558526868.db2.gz FFVYYHKCWGBDMH-OAQYLSRUSA-N 1 1 408.973 5.646 10 0 HKAEMO CC[N@H+]1CCC[C@@H]1CNCc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000022936060 558526871 /nfs/dbraw/zinc/52/68/71/558526871.db2.gz FFVYYHKCWGBDMH-OAQYLSRUSA-N 1 1 408.973 5.646 10 0 HKAEMO CC[N@@H+]1CCC[C@H]1CNCc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000022936063 558526746 /nfs/dbraw/zinc/52/67/46/558526746.db2.gz FFVYYHKCWGBDMH-NRFANRHFSA-N 1 1 408.973 5.646 10 0 HKAEMO CC[N@H+]1CCC[C@H]1CNCc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000022936063 558526750 /nfs/dbraw/zinc/52/67/50/558526750.db2.gz FFVYYHKCWGBDMH-NRFANRHFSA-N 1 1 408.973 5.646 10 0 HKAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022936266 558526851 /nfs/dbraw/zinc/52/68/51/558526851.db2.gz UYCIHDRIWMCVFU-FQEVSTJZSA-N 1 1 420.956 5.031 10 0 HKAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022936266 558526854 /nfs/dbraw/zinc/52/68/54/558526854.db2.gz UYCIHDRIWMCVFU-FQEVSTJZSA-N 1 1 420.956 5.031 10 0 HKAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022936269 558526655 /nfs/dbraw/zinc/52/66/55/558526655.db2.gz UYCIHDRIWMCVFU-HXUWFJFHSA-N 1 1 420.956 5.031 10 0 HKAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022936269 558526659 /nfs/dbraw/zinc/52/66/59/558526659.db2.gz UYCIHDRIWMCVFU-HXUWFJFHSA-N 1 1 420.956 5.031 10 0 HKAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)cc(Cl)c1OCc1ccccc1F ZINC000022936272 558526627 /nfs/dbraw/zinc/52/66/27/558526627.db2.gz VYABUJIWXNNOAB-IBGZPJMESA-N 1 1 420.956 5.031 10 0 HKAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)cc(Cl)c1OCc1ccccc1F ZINC000022936272 558526628 /nfs/dbraw/zinc/52/66/28/558526628.db2.gz VYABUJIWXNNOAB-IBGZPJMESA-N 1 1 420.956 5.031 10 0 HKAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)cc(Cl)c1OCc1ccccc1F ZINC000022936275 558526666 /nfs/dbraw/zinc/52/66/66/558526666.db2.gz VYABUJIWXNNOAB-LJQANCHMSA-N 1 1 420.956 5.031 10 0 HKAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)cc(Cl)c1OCc1ccccc1F ZINC000022936275 558526668 /nfs/dbraw/zinc/52/66/68/558526668.db2.gz VYABUJIWXNNOAB-LJQANCHMSA-N 1 1 420.956 5.031 10 0 HKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000022936283 558526718 /nfs/dbraw/zinc/52/67/18/558526718.db2.gz YQESSWOVULEAAF-LJQANCHMSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000022936283 558526721 /nfs/dbraw/zinc/52/67/21/558526721.db2.gz YQESSWOVULEAAF-LJQANCHMSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@@H+]1CCC[C@H]1CNCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000022936285 558527026 /nfs/dbraw/zinc/52/70/26/558527026.db2.gz YQESSWOVULEAAF-IBGZPJMESA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000022936285 558527027 /nfs/dbraw/zinc/52/70/27/558527027.db2.gz YQESSWOVULEAAF-IBGZPJMESA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 ZINC000022936288 558527171 /nfs/dbraw/zinc/52/71/71/558527171.db2.gz XNKJBAXFJQVDEV-GOSISDBHSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 ZINC000022936288 558527174 /nfs/dbraw/zinc/52/71/74/558527174.db2.gz XNKJBAXFJQVDEV-GOSISDBHSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@@H+]1CCC[C@H]1CNCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 ZINC000022936290 558527040 /nfs/dbraw/zinc/52/70/40/558527040.db2.gz XNKJBAXFJQVDEV-SFHVURJKSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 ZINC000022936290 558527041 /nfs/dbraw/zinc/52/70/41/558527041.db2.gz XNKJBAXFJQVDEV-SFHVURJKSA-N 1 1 423.384 5.155 10 0 HKAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1 ZINC000022936758 558527186 /nfs/dbraw/zinc/52/71/86/558527186.db2.gz HZSKAYIVLFYJPH-HXUWFJFHSA-N 1 1 407.385 5.455 10 0 HKAEMO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1 ZINC000022936758 558527187 /nfs/dbraw/zinc/52/71/87/558527187.db2.gz HZSKAYIVLFYJPH-HXUWFJFHSA-N 1 1 407.385 5.455 10 0 HKAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1 ZINC000022936761 558527145 /nfs/dbraw/zinc/52/71/45/558527145.db2.gz HZSKAYIVLFYJPH-FQEVSTJZSA-N 1 1 407.385 5.455 10 0 HKAEMO CCN1CCC[C@H]1C[NH2+]Cc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1 ZINC000022936761 558527147 /nfs/dbraw/zinc/52/71/47/558527147.db2.gz HZSKAYIVLFYJPH-FQEVSTJZSA-N 1 1 407.385 5.455 10 0 HKAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)cc(Cl)c1OCc1ccc(C)cc1 ZINC000022936788 558527068 /nfs/dbraw/zinc/52/70/68/558527068.db2.gz NGVVPRRWNGYYBJ-NRFANRHFSA-N 1 1 416.993 5.200 10 0 HKAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)cc(Cl)c1OCc1ccc(C)cc1 ZINC000022936788 558527071 /nfs/dbraw/zinc/52/70/71/558527071.db2.gz NGVVPRRWNGYYBJ-NRFANRHFSA-N 1 1 416.993 5.200 10 0 HKAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)cc(Cl)c1OCc1ccc(C)cc1 ZINC000022936791 558527102 /nfs/dbraw/zinc/52/71/02/558527102.db2.gz NGVVPRRWNGYYBJ-OAQYLSRUSA-N 1 1 416.993 5.200 10 0 HKAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)cc(Cl)c1OCc1ccc(C)cc1 ZINC000022936791 558527103 /nfs/dbraw/zinc/52/71/03/558527103.db2.gz NGVVPRRWNGYYBJ-OAQYLSRUSA-N 1 1 416.993 5.200 10 0 HKAEMO Clc1ccccc1-c1cncnc1[C@@H]1CCC[N@@H+](Cc2c[nH]c3ccccc23)C1 ZINC000023129438 559018326 /nfs/dbraw/zinc/01/83/26/559018326.db2.gz LHYHGXHKFQVALX-QGZVFWFLSA-N 1 1 402.929 5.658 10 0 HKAEMO Clc1ccccc1-c1cncnc1[C@H]1CCC[N@@H+](Cc2c[nH]c3ccccc23)C1 ZINC000023129439 559018376 /nfs/dbraw/zinc/01/83/76/559018376.db2.gz LHYHGXHKFQVALX-KRWDZBQOSA-N 1 1 402.929 5.658 10 0 HKAEMO Cc1ccc(-c2cccc3c(C(=O)NCC[N@H+](C)C4CCCCC4)cc(C)nc23)cc1 ZINC000033036976 525757942 /nfs/dbraw/zinc/75/79/42/525757942.db2.gz ZZTAFOFEXOEWNC-UHFFFAOYSA-N 1 1 415.581 5.513 10 0 HKAEMO Cc1cc(C)cc(NC(=O)N2Cc3c4c(sc3-n3cccc3[C@@H]2C)C[N@@H+](C)CC4)c1 ZINC000033265605 558985705 /nfs/dbraw/zinc/98/57/05/558985705.db2.gz ACNZLVANIVKWDC-KRWDZBQOSA-N 1 1 420.582 5.252 10 0 HKAEMO Cc1cc(C)cc(NC(=O)N2Cc3c4c(sc3-n3cccc3[C@@H]2C)C[N@H+](C)CC4)c1 ZINC000033265605 558985707 /nfs/dbraw/zinc/98/57/07/558985707.db2.gz ACNZLVANIVKWDC-KRWDZBQOSA-N 1 1 420.582 5.252 10 0 HKAEMO Cc1cc(C)cc(NC(=O)N2Cc3c4c(sc3-n3cccc3[C@H]2C)C[N@@H+](C)CC4)c1 ZINC000033265606 558985782 /nfs/dbraw/zinc/98/57/82/558985782.db2.gz ACNZLVANIVKWDC-QGZVFWFLSA-N 1 1 420.582 5.252 10 0 HKAEMO Cc1cc(C)cc(NC(=O)N2Cc3c4c(sc3-n3cccc3[C@H]2C)C[N@H+](C)CC4)c1 ZINC000033265606 558985785 /nfs/dbraw/zinc/98/57/85/558985785.db2.gz ACNZLVANIVKWDC-QGZVFWFLSA-N 1 1 420.582 5.252 10 0 HKAEMO CCOC(=O)[C@@H]1CCC[N@@H+](CCC=C(c2sccc2C)c2sccc2C)C1 ZINC000034644468 558782471 /nfs/dbraw/zinc/78/24/71/558782471.db2.gz NSGCWILIYQUGIO-GOSISDBHSA-N 1 1 403.613 5.523 10 0 HKAEMO O=C(Nc1ccc(F)cc1)c1cccc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000034684584 132795336 /nfs/dbraw/zinc/79/53/36/132795336.db2.gz XNBHKFRZAFTVOR-UHFFFAOYSA-N 1 1 423.919 5.054 10 0 HKAEMO Cc1cccc(C[N@H+](C[C@H](Oc2ccccc2)C(=O)NC2CCCCC2)C(C)C)c1 ZINC000034708078 557389191 /nfs/dbraw/zinc/38/91/91/557389191.db2.gz DHHHYQXQZKHJSB-VWLOTQADSA-N 1 1 408.586 5.102 10 0 HKAEMO Cc1cccc(C[N@H+](C[C@@H](Oc2ccccc2)C(=O)NC2CCCCC2)C(C)C)c1 ZINC000034708079 557389164 /nfs/dbraw/zinc/38/91/64/557389164.db2.gz DHHHYQXQZKHJSB-RUZDIDTESA-N 1 1 408.586 5.102 10 0 HKAEMO C[C@@H](c1ccccc1)[N@@H+](Cc1ccccc1)[C@H](CC(=O)OC(C)(C)C)c1ccccc1 ZINC000035973421 558796234 /nfs/dbraw/zinc/79/62/34/558796234.db2.gz IQMDGSCESHMRDL-BKMJKUGQSA-N 1 1 415.577 6.723 10 0 HKAEMO CC(C)c1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccc3c(c2)OCCO3)cc1 ZINC000036348009 569144471 /nfs/dbraw/zinc/14/44/71/569144471.db2.gz QODSLKVZZFLFCI-AREMUKBSSA-N 1 1 402.538 5.378 10 0 HKAEMO CC(C)c1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccc3c(c2)OCCO3)cc1 ZINC000036348010 569144514 /nfs/dbraw/zinc/14/45/14/569144514.db2.gz QODSLKVZZFLFCI-SANMLTNESA-N 1 1 402.538 5.378 10 0 HKAEMO Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2cccc(C)[nH+]2)c2ccccn2)c1C ZINC000038547607 571317568 /nfs/dbraw/zinc/31/75/68/571317568.db2.gz IDFQIRDXIWNVEI-NRFANRHFSA-N 1 1 418.522 5.510 10 0 HKAEMO Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2cccc(C)[nH+]2)c2ccccn2)c1C ZINC000038547609 571317590 /nfs/dbraw/zinc/31/75/90/571317590.db2.gz IDFQIRDXIWNVEI-OAQYLSRUSA-N 1 1 418.522 5.510 10 0 HKAEMO COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4cccnc4)C=C3C)[nH]c2c1 ZINC000077262138 291295522 /nfs/dbraw/zinc/29/55/22/291295522.db2.gz RSCZVEUBRUJZLF-FUDKSRODSA-N 1 1 418.585 5.153 10 0 HKAEMO COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ccncc4)C=C3C)[nH]c2c1 ZINC000077262142 291295533 /nfs/dbraw/zinc/29/55/33/291295533.db2.gz CSPMMYNJFJIYJR-FUDKSRODSA-N 1 1 418.585 5.153 10 0 HKAEMO CC1=C[C@@H](C[NH2+]Cc2ncc[nH]2)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(Cl)cc2[nH]1 ZINC000077262210 291290550 /nfs/dbraw/zinc/29/05/50/291290550.db2.gz WDWVCDOOUNQTCJ-LNLFQRSKSA-N 1 1 411.981 5.126 10 0 biogenic HKAEMO O[C@@H]1CCCC[C@H]1[N@@H+](Cc1ccccc1NCc1ccccc1)C1(O)CCCCC1 ZINC000090411169 559068651 /nfs/dbraw/zinc/06/86/51/559068651.db2.gz TZYCXXDLNMXWRE-JWQCQUIFSA-N 1 1 408.586 5.057 10 0 HKAEMO CCCC[N@@H+](CC)C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000675058674 569258657 /nfs/dbraw/zinc/25/86/57/569258657.db2.gz RVWGLNWDYFRDJC-HHHXNRCGSA-N 1 1 416.609 5.051 10 0 HKAEMO