smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc(/C=[NH+]/OCc2cccc([N+](=O)[O-])c2)cc1Br ZINC000408591787 557504554 /nfs/dbraw/zinc/50/45/54/557504554.db2.gz KMWIIFKKHYNICH-UDWIEESQSA-N 1 1 406.280 4.754 40 30 HJEBMO C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)cc1 ZINC000039748190 558686945 /nfs/dbraw/zinc/68/69/45/558686945.db2.gz DHZRQTOZMAWWID-UHFFFAOYSA-N 1 1 402.897 4.895 40 30 HJEBMO Cc1c(C[N@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)[nH]c2ccccc12 ZINC000585293702 571305576 /nfs/dbraw/zinc/30/55/76/571305576.db2.gz KMXAYHDKGWGXMV-NRFANRHFSA-N 1 1 414.538 5.280 40 30 HJEBMO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](C2CCCC2)C1 ZINC000019015856 518921604 /nfs/dbraw/zinc/92/16/04/518921604.db2.gz ZNBNAZUPKDDMJP-AREMUKBSSA-N 1 1 403.570 4.618 40 30 HJEBMO COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[N@@H+](C)CCC#N)C=C3C)o2)cc1 ZINC000030883254 523255606 /nfs/dbraw/zinc/25/56/06/523255606.db2.gz MDTAKWQDZNHLQI-FUDKSRODSA-N 1 1 422.573 4.988 40 30 biogenic,in-vitro HJEBMO N#Cc1ccnc(Nc2nc([C@@H]3CCCC[N@@H+]3CCOCc3ccccc3)cs2)c1 ZINC000585295115 568746339 /nfs/dbraw/zinc/74/63/39/568746339.db2.gz MCWGAPWSSMQFHP-NRFANRHFSA-N 1 1 419.554 4.897 40 30 HJEBMO N#Cc1ccnc(Nc2nc([C@@H]3CCCC[N@H+]3CCOCc3ccccc3)cs2)c1 ZINC000585295115 568746341 /nfs/dbraw/zinc/74/63/41/568746341.db2.gz MCWGAPWSSMQFHP-NRFANRHFSA-N 1 1 419.554 4.897 40 30 HJEBMO CC(C)c1[nH+]ccn1CCC(=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1 ZINC000019454479 569017890 /nfs/dbraw/zinc/01/78/90/569017890.db2.gz AIGMHAXNRJKWQY-UHFFFAOYSA-N 1 1 414.553 4.816 40 30 HJEBMO N#Cc1ccnc(Nc2nc([C@@H]3CCC[N@@H+]3CCOCc3ccccc3)cs2)c1 ZINC000585293863 568746171 /nfs/dbraw/zinc/74/61/71/568746171.db2.gz BFTQEZLMMAJUKZ-FQEVSTJZSA-N 1 1 405.527 4.507 40 30 HJEBMO N#Cc1ccnc(Nc2nc([C@@H]3CCC[N@H+]3CCOCc3ccccc3)cs2)c1 ZINC000585293863 568746173 /nfs/dbraw/zinc/74/61/73/568746173.db2.gz BFTQEZLMMAJUKZ-FQEVSTJZSA-N 1 1 405.527 4.507 40 30 HJEBMO C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C=O)[N@@H+]2C[C@@H](C)CC[C@@H]12 ZINC000118936285 559206629 /nfs/dbraw/zinc/20/66/29/559206629.db2.gz LHZGBHHAQLAXEG-CAKNJAFZSA-N 1 1 411.630 4.834 40 30 HJEBMO Cn1cc(C[N@@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c2ccccc21 ZINC000585295208 568746642 /nfs/dbraw/zinc/74/66/42/568746642.db2.gz PYYCEAGPSWOOAV-NRFANRHFSA-N 1 1 414.538 4.982 40 30 HJEBMO Cn1cc(C[N@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c2ccccc21 ZINC000585295208 568746643 /nfs/dbraw/zinc/74/66/43/568746643.db2.gz PYYCEAGPSWOOAV-NRFANRHFSA-N 1 1 414.538 4.982 40 30 HJEBMO N#Cc1ccnc(Nc2nc([C@H]3CCCC[N@@H+]3CCOCc3ccccc3)cs2)c1 ZINC000585295116 559138128 /nfs/dbraw/zinc/13/81/28/559138128.db2.gz MCWGAPWSSMQFHP-OAQYLSRUSA-N 1 1 419.554 4.897 40 30 HJEBMO N#Cc1ccnc(Nc2nc([C@H]3CCCC[N@H+]3CCOCc3ccccc3)cs2)c1 ZINC000585295116 559138129 /nfs/dbraw/zinc/13/81/29/559138129.db2.gz MCWGAPWSSMQFHP-OAQYLSRUSA-N 1 1 419.554 4.897 40 30 HJEBMO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585294031 568746214 /nfs/dbraw/zinc/74/62/14/568746214.db2.gz CYMWHXKNHVTWRI-QHCPKHFHSA-N 1 1 415.545 4.823 40 30 HJEBMO CC(C)Cc1ccc(C[N@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)s1 ZINC000585294307 571305531 /nfs/dbraw/zinc/30/55/31/571305531.db2.gz PHSHNMCXSDSMDB-QFIPXVFZSA-N 1 1 418.570 5.084 40 30 HJEBMO CC[NH+](CC)CCNC(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000001735826 557283566 /nfs/dbraw/zinc/28/35/66/557283566.db2.gz KFIRXYQYTCKSGG-ZMOGYAJESA-N 1 1 408.329 4.521 40 30 HJEBMO CCCc1ccc(C[N@H+]2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)o1 ZINC000585295145 571307419 /nfs/dbraw/zinc/30/74/19/571307419.db2.gz NAWBQIVXERUNND-INIZCTEOSA-N 1 1 407.543 5.078 40 30 HJEBMO CCCCCCN(CCC#N)CCOCCOCC[N@@H+](CCC#N)CCCCCC ZINC000055107254 520074925 /nfs/dbraw/zinc/07/49/25/520074925.db2.gz JAOCIEFQIDYENQ-UHFFFAOYSA-N 1 1 422.658 4.612 40 30 HJEBMO CCCCCCN(CCC#N)CCOCCOCC[N@H+](CCC#N)CCCCCC ZINC000055107254 520074941 /nfs/dbraw/zinc/07/49/41/520074941.db2.gz JAOCIEFQIDYENQ-UHFFFAOYSA-N 1 1 422.658 4.612 40 30 HJEBMO N#CCc1ccc(NC(=O)C2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)cc1 ZINC000038849868 526481943 /nfs/dbraw/zinc/48/19/43/526481943.db2.gz VHTJCAZIWVCMFU-UHFFFAOYSA-N 1 1 402.325 4.910 40 30 HJEBMO N#Cc1ccc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3cccn3-c3ccccn3)n2)cn1 ZINC000585295307 559141329 /nfs/dbraw/zinc/14/13/29/559141329.db2.gz UIBMEEOUODGAKV-QHCPKHFHSA-N 1 1 421.508 4.615 40 30 HJEBMO Cc1ccc(-c2ccc(/C=N\c3sc4c(c3C#N)CC[N@@H+](C)C4)o2)c([N+](=O)[O-])c1 ZINC000409213110 560695939 /nfs/dbraw/zinc/69/59/39/560695939.db2.gz SKXSYKBHOAKYPD-KSEXSDGBSA-N 1 1 406.467 4.835 40 30 HJEBMO Cc1ccc(-c2ccc(/C=N\c3sc4c(c3C#N)CC[N@H+](C)C4)o2)c([N+](=O)[O-])c1 ZINC000409213110 560695940 /nfs/dbraw/zinc/69/59/40/560695940.db2.gz SKXSYKBHOAKYPD-KSEXSDGBSA-N 1 1 406.467 4.835 40 30 HJEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cn3)c2C)cc1 ZINC000408749158 557813432 /nfs/dbraw/zinc/81/34/32/557813432.db2.gz DWFJJELXYYIWQS-OYKKKHCWSA-N 1 1 406.490 4.690 40 30 HJEBMO C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C=O)[N@@H+]2C[C@H](C)CC[C@@H]12 ZINC000118936284 559206598 /nfs/dbraw/zinc/20/65/98/559206598.db2.gz LHZGBHHAQLAXEG-VKROHFNGSA-N 1 1 411.630 4.834 40 30 HJEBMO Cc1ccc(CCC[N@@H+]2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294830 571308174 /nfs/dbraw/zinc/30/81/74/571308174.db2.gz VGQKFFOCJXBHDE-OAQYLSRUSA-N 1 1 407.543 5.215 40 30 HJEBMO Cc1ccc(CCC[N@H+]2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294830 571308175 /nfs/dbraw/zinc/30/81/75/571308175.db2.gz VGQKFFOCJXBHDE-OAQYLSRUSA-N 1 1 407.543 5.215 40 30 HJEBMO N#Cc1ccnc(Nc2nc([C@H]3CCC[N@@H+]3Cc3ccc4[nH]ccc4c3)cs2)c1 ZINC000585294432 568746431 /nfs/dbraw/zinc/74/64/31/568746431.db2.gz FJCUNTZIWUFDRO-HXUWFJFHSA-N 1 1 400.511 4.972 40 30 HJEBMO N#Cc1ccnc(Nc2nc([C@H]3CCC[N@H+]3Cc3ccc4[nH]ccc4c3)cs2)c1 ZINC000585294432 568746432 /nfs/dbraw/zinc/74/64/32/568746432.db2.gz FJCUNTZIWUFDRO-HXUWFJFHSA-N 1 1 400.511 4.972 40 30 HJEBMO Cn1cc(C[N@@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c2ccccc21 ZINC000585295209 568747248 /nfs/dbraw/zinc/74/72/48/568747248.db2.gz PYYCEAGPSWOOAV-OAQYLSRUSA-N 1 1 414.538 4.982 40 30 HJEBMO Cn1cc(C[N@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c2ccccc21 ZINC000585295209 568747249 /nfs/dbraw/zinc/74/72/49/568747249.db2.gz PYYCEAGPSWOOAV-OAQYLSRUSA-N 1 1 414.538 4.982 40 30 HJEBMO C=CCc1cc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cc(OC)c1OC ZINC000012345720 568994678 /nfs/dbraw/zinc/99/46/78/568994678.db2.gz UXUCGNUHFAVIIJ-OFFJZUQKSA-N 1 1 411.517 4.586 40 30 HJEBMO C=CCOc1cccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3F)CC2)c1 ZINC000225584126 559272106 /nfs/dbraw/zinc/27/21/06/559272106.db2.gz UQFIVIAKIUVWRO-UHFFFAOYSA-N 1 1 402.897 4.895 40 30 HJEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(CN=Nc3ncccc3[N+](=O)[O-])c2C)cc1 ZINC000409108653 560678891 /nfs/dbraw/zinc/67/88/91/560678891.db2.gz XZVOWAZYZWXHMA-BUVRLJJBSA-N 1 1 406.490 4.690 40 30 HJEBMO Cc1ccc(CCC[N@@H+]2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294825 571308127 /nfs/dbraw/zinc/30/81/27/571308127.db2.gz VGQKFFOCJXBHDE-NRFANRHFSA-N 1 1 407.543 5.215 40 30 HJEBMO Cc1ccc(CCC[N@H+]2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294825 571308129 /nfs/dbraw/zinc/30/81/29/571308129.db2.gz VGQKFFOCJXBHDE-NRFANRHFSA-N 1 1 407.543 5.215 40 30 HJEBMO N#CCc1ccc(NC(=O)[C@H]2CCC[N@@H+](Cc3ccc(Cl)cc3Cl)C2)cc1 ZINC000038849851 526484405 /nfs/dbraw/zinc/48/44/05/526484405.db2.gz UVJWDJQKCAHYJR-KRWDZBQOSA-N 1 1 402.325 4.910 40 30 HJEBMO N#CCc1ccc(NC(=O)[C@H]2CCC[N@H+](Cc3ccc(Cl)cc3Cl)C2)cc1 ZINC000038849851 526484413 /nfs/dbraw/zinc/48/44/13/526484413.db2.gz UVJWDJQKCAHYJR-KRWDZBQOSA-N 1 1 402.325 4.910 40 30 HJEBMO COc1ccc2[nH]c(C[N@H+]3CCC[C@H]3c3cccc(Nc4ccc(C#N)nc4)n3)cc2c1 ZINC000585295291 568747237 /nfs/dbraw/zinc/74/72/37/568747237.db2.gz TXCAQOBNRVIGSM-DEOSSOPVSA-N 1 1 424.508 4.919 40 30 HJEBMO CCCCc1ncc(C[NH+]2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)[nH]1 ZINC000585294369 568746378 /nfs/dbraw/zinc/74/63/78/568746378.db2.gz QJABNOTWBATNLZ-UHFFFAOYSA-N 1 1 415.545 4.537 40 30 HJEBMO CCCCc1nc(C[NH+]2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)c[nH]1 ZINC000585294369 568746380 /nfs/dbraw/zinc/74/63/80/568746380.db2.gz QJABNOTWBATNLZ-UHFFFAOYSA-N 1 1 415.545 4.537 40 30 HJEBMO C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](C2CCCC2)C1 ZINC000019015858 569017603 /nfs/dbraw/zinc/01/76/03/569017603.db2.gz ZNBNAZUPKDDMJP-SANMLTNESA-N 1 1 403.570 4.618 40 30 HJEBMO CCOc1cc(C=NNc2cc(C)[nH+]c3ccccc23)cc(Br)c1O ZINC000041127745 520641725 /nfs/dbraw/zinc/64/17/25/520641725.db2.gz UCQAHIHBRYYFNG-SRZZPIQSSA-N 1 1 400.276 4.856 40 30 HJEBMO COc1cccc(CSc2nc3c(c(-c4ccsc4)c2C#N)C[N@@H+](C)CC3)c1 ZINC000020528349 568625822 /nfs/dbraw/zinc/62/58/22/568625822.db2.gz WYJAUEFIXAZLSX-UHFFFAOYSA-N 1 1 407.564 4.971 40 30 HJEBMO Cn1cc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c2ccccc21 ZINC000585295131 568746448 /nfs/dbraw/zinc/74/64/48/568746448.db2.gz MSGABKOURLUWOI-XMMPIXPASA-N 1 1 408.509 4.921 40 30 HJEBMO N#Cc1ccc(Nc2nc([C@H]3CCCC[N@H+]3Cc3cccc4[nH]ccc43)cs2)cn1 ZINC000585294316 571305290 /nfs/dbraw/zinc/30/52/90/571305290.db2.gz PLFQVIOPWZREFM-JOCHJYFZSA-N 1 1 414.538 5.362 40 30 HJEBMO Cc1c(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)[nH]c2ccccc12 ZINC000585293703 571305498 /nfs/dbraw/zinc/30/54/98/571305498.db2.gz KMXAYHDKGWGXMV-OAQYLSRUSA-N 1 1 414.538 5.280 40 30 HJEBMO N#CCc1ccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000038849866 526481793 /nfs/dbraw/zinc/48/17/93/526481793.db2.gz PDUQXQXNUAZATA-UHFFFAOYSA-N 1 1 402.325 4.910 40 30 HJEBMO CC[NH+](CC)CCNC(=O)c1ccc(/N=C\c2cc(Cl)cc(Cl)c2O)cc1 ZINC000017023330 558812064 /nfs/dbraw/zinc/81/20/64/558812064.db2.gz KFIRXYQYTCKSGG-CFRMEGHHSA-N 1 1 408.329 4.521 40 30 HJEBMO Cc1ccc(CCC[N@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)o1 ZINC000585293406 568746406 /nfs/dbraw/zinc/74/64/06/568746406.db2.gz GXSGJOVMUPKTLM-HSZRJFAPSA-N 1 1 416.529 4.857 40 30 HJEBMO C[C@H]1[C@H]2CC[C@H](C)C[N@H+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C=O)[C@@H]12 ZINC000118936283 525115424 /nfs/dbraw/zinc/11/54/24/525115424.db2.gz LHZGBHHAQLAXEG-YVOQUZMQSA-N 1 1 411.630 4.834 40 30 HJEBMO N#CCc1ccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000038849867 526481376 /nfs/dbraw/zinc/48/13/76/526481376.db2.gz YVAHRXSNIWMTEK-UHFFFAOYSA-N 1 1 402.325 4.910 40 30 HJEBMO N#CCc1ccc(NC(=O)[C@H]2CCC[N@@H+](Cc3c(Cl)cccc3Cl)C2)cc1 ZINC000038849854 526484187 /nfs/dbraw/zinc/48/41/87/526484187.db2.gz QDIYHQIWHWFVLZ-INIZCTEOSA-N 1 1 402.325 4.910 40 30 HJEBMO N#CCc1ccc(NC(=O)[C@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)cc1 ZINC000038849854 526484192 /nfs/dbraw/zinc/48/41/92/526484192.db2.gz QDIYHQIWHWFVLZ-INIZCTEOSA-N 1 1 402.325 4.910 40 30 HJEBMO C#CCn1cc(C[N@H+]2CCC[C@@H](c3ccnc4nc5ccccc5n43)C2)c2ccccc21 ZINC000057740234 568495418 /nfs/dbraw/zinc/49/54/18/568495418.db2.gz OCAMOUVNEYGZRB-HXUWFJFHSA-N 1 1 419.532 4.850 40 30 HJEBMO CN(C)c1ccc(C[N@@H+]2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)cc1 ZINC000585295127 568746052 /nfs/dbraw/zinc/74/60/52/568746052.db2.gz MRKZSYSJRWPLEQ-NRFANRHFSA-N 1 1 418.570 4.947 40 30 HJEBMO CN(C)c1ccc(C[N@H+]2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)cc1 ZINC000585295127 568746054 /nfs/dbraw/zinc/74/60/54/568746054.db2.gz MRKZSYSJRWPLEQ-NRFANRHFSA-N 1 1 418.570 4.947 40 30 HJEBMO N#Cc1ccnc(Nc2nc([C@H]3CCC[N@H+]3Cc3cccc4[nH]ccc43)cs2)c1 ZINC000585293942 568746331 /nfs/dbraw/zinc/74/63/31/568746331.db2.gz BWLBLWKBKGCTRM-HXUWFJFHSA-N 1 1 400.511 4.972 40 30 HJEBMO N#Cc1ccc(Nc2cccc([C@@H]3CCC[N@@H+]3Cc3cnn(C4CCCC4)c3)n2)cn1 ZINC000585295161 568746441 /nfs/dbraw/zinc/74/64/41/568746441.db2.gz NTHCNXGBGLBFMI-QHCPKHFHSA-N 1 1 413.529 4.741 40 30 HJEBMO N#Cc1ccc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3cnn(C4CCCC4)c3)n2)cn1 ZINC000585295161 568746442 /nfs/dbraw/zinc/74/64/42/568746442.db2.gz NTHCNXGBGLBFMI-QHCPKHFHSA-N 1 1 413.529 4.741 40 30 HJEBMO N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[N@@H+](Cc3cc4ccccc4o3)C2)c1 ZINC000005397050 291280226 /nfs/dbraw/zinc/28/02/26/291280226.db2.gz OXAAJKVAIIALIX-SIKLNZKXSA-N 1 1 421.500 4.752 40 30 biogenic,in-vitro HJEBMO Cc1ccc(CCC[N@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)o1 ZINC000585293407 568746416 /nfs/dbraw/zinc/74/64/16/568746416.db2.gz GXSGJOVMUPKTLM-QHCPKHFHSA-N 1 1 416.529 4.857 40 30 HJEBMO C/C(=N\N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000019626178 558947343 /nfs/dbraw/zinc/94/73/43/558947343.db2.gz VBRMXZXPZNWJMH-LHLOQNFPSA-N 1 1 414.509 4.726 40 30 HJEBMO CCCCc1ccc(C[N@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)s1 ZINC000585293783 571306949 /nfs/dbraw/zinc/30/69/49/571306949.db2.gz MAICRQUIXFYVNR-QFIPXVFZSA-N 1 1 418.570 5.228 40 30 HJEBMO C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C ZINC000019365698 560885584 /nfs/dbraw/zinc/88/55/84/560885584.db2.gz WGIDFDFAOQVAHY-UFPGJGBJSA-N 1 1 419.613 4.839 40 30 in-vitro HJEBMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C ZINC000019365698 560885586 /nfs/dbraw/zinc/88/55/86/560885586.db2.gz WGIDFDFAOQVAHY-UFPGJGBJSA-N 1 1 419.613 4.839 40 30 in-vitro HJEBMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C ZINC000019365698 560885588 /nfs/dbraw/zinc/88/55/88/560885588.db2.gz WGIDFDFAOQVAHY-UFPGJGBJSA-N 1 1 419.613 4.839 40 30 in-vitro HJEBMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](CC)C[C@](C)(O)c4ccccc4)[C@H]3C[C@H]12 ZINC000004364850 568963602 /nfs/dbraw/zinc/96/36/02/568963602.db2.gz HTXWDJQLFQMPGP-WIAZEZMVSA-N 1 1 411.586 4.530 40 30 HJEBMO C=CCSc1nnc(NC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)s1 ZINC000222911329 559069980 /nfs/dbraw/zinc/06/99/80/559069980.db2.gz RANLBFMZFXESKG-UHFFFAOYSA-N 1 1 422.579 4.627 40 30 HJEBMO COc1ccc(-n2c(C)cc(/C=N/c3sc4c(c3C#N)CC[N@@H+](C)C4)c2C)cc1 ZINC000409207793 560691513 /nfs/dbraw/zinc/69/15/13/560691513.db2.gz ABBGGLSYBPEEFO-DHRITJCHSA-N 1 1 404.539 4.774 40 30 HJEBMO COc1ccc(-n2c(C)cc(/C=N/c3sc4c(c3C#N)CC[N@H+](C)C4)c2C)cc1 ZINC000409207793 560691514 /nfs/dbraw/zinc/69/15/14/560691514.db2.gz ABBGGLSYBPEEFO-DHRITJCHSA-N 1 1 404.539 4.774 40 30 HJEBMO N#Cc1ccnc(Nc2nc([C@H]3CCC[N@@H+]3CCOCc3ccccc3)cs2)c1 ZINC000585293864 568746619 /nfs/dbraw/zinc/74/66/19/568746619.db2.gz BFTQEZLMMAJUKZ-HXUWFJFHSA-N 1 1 405.527 4.507 40 30 HJEBMO N#Cc1ccnc(Nc2nc([C@H]3CCC[N@H+]3CCOCc3ccccc3)cs2)c1 ZINC000585293864 568746620 /nfs/dbraw/zinc/74/66/20/568746620.db2.gz BFTQEZLMMAJUKZ-HXUWFJFHSA-N 1 1 405.527 4.507 40 30 HJEBMO C=CCOc1cccc(NC(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)c1 ZINC000009063723 569342548 /nfs/dbraw/zinc/34/25/48/569342548.db2.gz KCYNYBJJWODKKB-UHFFFAOYSA-N 1 1 402.897 4.895 40 30 HJEBMO N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](Cc3cc4ccccc4o3)C2)c1 ZINC000005413608 291280192 /nfs/dbraw/zinc/28/01/92/291280192.db2.gz WYFITHYNDGARDU-SIKLNZKXSA-N 1 1 421.500 4.752 40 30 biogenic,in-vitro HJEBMO C/C(=N\N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000019626202 558947338 /nfs/dbraw/zinc/94/73/38/558947338.db2.gz IARRJWBPIULUPZ-LHLOQNFPSA-N 1 1 414.509 4.726 40 30 HJEBMO N#Cc1ccc(Nc2cccc([C@H]3CCC[N@H+]3Cc3cccn3-c3ccccn3)n2)cn1 ZINC000585295306 568746285 /nfs/dbraw/zinc/74/62/85/568746285.db2.gz UIBMEEOUODGAKV-HSZRJFAPSA-N 1 1 421.508 4.615 40 30 HJEBMO CN(C)c1ccc(C[N@@H+]2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)cc1 ZINC000585295128 568746795 /nfs/dbraw/zinc/74/67/95/568746795.db2.gz MRKZSYSJRWPLEQ-OAQYLSRUSA-N 1 1 418.570 4.947 40 30 HJEBMO CN(C)c1ccc(C[N@H+]2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)cc1 ZINC000585295128 568746797 /nfs/dbraw/zinc/74/67/97/568746797.db2.gz MRKZSYSJRWPLEQ-OAQYLSRUSA-N 1 1 418.570 4.947 40 30 HJEBMO N#Cc1ccc(Nc2nc([C@@H]3CCCC[N@H+]3Cc3cccc4[nH]ccc43)cs2)cn1 ZINC000585294318 571305355 /nfs/dbraw/zinc/30/53/55/571305355.db2.gz PLFQVIOPWZREFM-QFIPXVFZSA-N 1 1 414.538 5.362 40 30 HJEBMO N#Cc1ccc(Nc2nc([C@H]3CCCC[N@@H+]3Cc3ccc4[nH]ccc4c3)cs2)cn1 ZINC000585293016 571305367 /nfs/dbraw/zinc/30/53/67/571305367.db2.gz BVAWDBYFGRZWOK-JOCHJYFZSA-N 1 1 414.538 5.362 40 30 HJEBMO N#Cc1ccc(Nc2nc([C@H]3CCCC[N@H+]3Cc3ccc4[nH]ccc4c3)cs2)cn1 ZINC000585293016 571305369 /nfs/dbraw/zinc/30/53/69/571305369.db2.gz BVAWDBYFGRZWOK-JOCHJYFZSA-N 1 1 414.538 5.362 40 30 HJEBMO N#Cc1ccc(Nc2nc([C@@H]3CCCC[N@@H+]3Cc3ccc4[nH]ccc4c3)cs2)cn1 ZINC000585293017 571305412 /nfs/dbraw/zinc/30/54/12/571305412.db2.gz BVAWDBYFGRZWOK-QFIPXVFZSA-N 1 1 414.538 5.362 40 30 HJEBMO N#Cc1ccc(Nc2nc([C@@H]3CCCC[N@H+]3Cc3ccc4[nH]ccc4c3)cs2)cn1 ZINC000585293017 571305413 /nfs/dbraw/zinc/30/54/13/571305413.db2.gz BVAWDBYFGRZWOK-QFIPXVFZSA-N 1 1 414.538 5.362 40 30 HJEBMO CCOCCN1c2cc(C(=O)OCC)ccc2N(CC)/C1=C\C=[NH+]c1ccccc1 ZINC000409415775 560723541 /nfs/dbraw/zinc/72/35/41/560723541.db2.gz HXPHYQSVXPZJJY-FITPJDDDSA-N 1 1 407.514 4.790 40 30 HJEBMO CC(C)Cc1ccc(C[N@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)s1 ZINC000585294303 571305508 /nfs/dbraw/zinc/30/55/08/571305508.db2.gz PHSHNMCXSDSMDB-JOCHJYFZSA-N 1 1 418.570 5.084 40 30 HJEBMO COc1cccc(CSc2nc3c(c(-c4cccs4)c2C#N)C[N@@H+](C)CC3)c1 ZINC000020528347 568625738 /nfs/dbraw/zinc/62/57/38/568625738.db2.gz FRRPFJQRNHRTCX-UHFFFAOYSA-N 1 1 407.564 4.971 40 30 HJEBMO C#CCn1cc(C[N@H+]2CCC[C@H](c3ccnc4nc5ccccc5n43)C2)c2ccccc21 ZINC000057740229 568495278 /nfs/dbraw/zinc/49/52/78/568495278.db2.gz OCAMOUVNEYGZRB-FQEVSTJZSA-N 1 1 419.532 4.850 40 30 HJEBMO COc1ccc2[nH]c(C[N@H+]3CCC[C@@H]3c3cccc(Nc4ccc(C#N)nc4)n3)cc2c1 ZINC000585295292 568746082 /nfs/dbraw/zinc/74/60/82/568746082.db2.gz TXCAQOBNRVIGSM-XMMPIXPASA-N 1 1 424.508 4.919 40 30 HJEBMO Cn1cc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c2ccccc21 ZINC000585295130 568746310 /nfs/dbraw/zinc/74/63/10/568746310.db2.gz MSGABKOURLUWOI-DEOSSOPVSA-N 1 1 408.509 4.921 40 30 HJEBMO N#Cc1ccnc(Nc2nc([C@@H]3CCC[N@H+]3Cc3cccc4[nH]ccc43)cs2)c1 ZINC000585293941 568746599 /nfs/dbraw/zinc/74/65/99/568746599.db2.gz BWLBLWKBKGCTRM-FQEVSTJZSA-N 1 1 400.511 4.972 40 30 HJEBMO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585294029 568747253 /nfs/dbraw/zinc/74/72/53/568747253.db2.gz CYMWHXKNHVTWRI-HSZRJFAPSA-N 1 1 415.545 4.823 40 30 HJEBMO N#CCc1ccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3c(Cl)cccc3Cl)C2)cc1 ZINC000038849855 526484943 /nfs/dbraw/zinc/48/49/43/526484943.db2.gz QDIYHQIWHWFVLZ-MRXNPFEDSA-N 1 1 402.325 4.910 40 30 HJEBMO N#CCc1ccc(NC(=O)[C@@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)cc1 ZINC000038849855 526484948 /nfs/dbraw/zinc/48/49/48/526484948.db2.gz QDIYHQIWHWFVLZ-MRXNPFEDSA-N 1 1 402.325 4.910 40 30 HJEBMO CCCCn1cc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295388 568746028 /nfs/dbraw/zinc/74/60/28/568746028.db2.gz XRDALDMZUNJUSB-HSZRJFAPSA-N 1 1 415.545 4.734 40 30 HJEBMO CCCc1ccc(C[N@H+]2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)o1 ZINC000585295146 571307451 /nfs/dbraw/zinc/30/74/51/571307451.db2.gz NAWBQIVXERUNND-MRXNPFEDSA-N 1 1 407.543 5.078 40 30 HJEBMO CCCCn1cc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295389 568746356 /nfs/dbraw/zinc/74/63/56/568746356.db2.gz XRDALDMZUNJUSB-QHCPKHFHSA-N 1 1 415.545 4.734 40 30 HJEBMO CCOCCN1c2cc(C(=O)OCC)ccc2N(CC)/C1=C/C=[NH+]c1ccccc1 ZINC000409415776 560723562 /nfs/dbraw/zinc/72/35/62/560723562.db2.gz HXPHYQSVXPZJJY-VEPZDJOUSA-N 1 1 407.514 4.790 40 30 HJEBMO N#Cc1ccnc(Nc2nc([C@@H]3CCC[N@@H+]3Cc3ccc4[nH]ccc4c3)cs2)c1 ZINC000585294431 568746688 /nfs/dbraw/zinc/74/66/88/568746688.db2.gz FJCUNTZIWUFDRO-FQEVSTJZSA-N 1 1 400.511 4.972 40 30 HJEBMO N#Cc1ccnc(Nc2nc([C@@H]3CCC[N@H+]3Cc3ccc4[nH]ccc4c3)cs2)c1 ZINC000585294431 568746689 /nfs/dbraw/zinc/74/66/89/568746689.db2.gz FJCUNTZIWUFDRO-FQEVSTJZSA-N 1 1 400.511 4.972 40 30 HJEBMO C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3F)CC2)cc1 ZINC000225584092 519038322 /nfs/dbraw/zinc/03/83/22/519038322.db2.gz XAGIIXZVNXKLNA-UHFFFAOYSA-N 1 1 402.897 4.895 40 30 HJEBMO N#CCc1ccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3ccc(Cl)cc3Cl)C2)cc1 ZINC000038849850 526484929 /nfs/dbraw/zinc/48/49/29/526484929.db2.gz UVJWDJQKCAHYJR-QGZVFWFLSA-N 1 1 402.325 4.910 40 30 HJEBMO N#CCc1ccc(NC(=O)[C@@H]2CCC[N@H+](Cc3ccc(Cl)cc3Cl)C2)cc1 ZINC000038849850 526484932 /nfs/dbraw/zinc/48/49/32/526484932.db2.gz UVJWDJQKCAHYJR-QGZVFWFLSA-N 1 1 402.325 4.910 40 30 HJEBMO C[C@H]1[C@H]2CC[C@@H](C)C[N@H+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C=O)[C@@H]12 ZINC000118936282 559206618 /nfs/dbraw/zinc/20/66/18/559206618.db2.gz LHZGBHHAQLAXEG-WQTXETNISA-N 1 1 411.630 4.834 40 30 HJEBMO N#Cc1ccc(Nc2cccc([C@H]3CCC[N@@H+]3Cc3cnn(C4CCCC4)c3)n2)cn1 ZINC000585295160 568747281 /nfs/dbraw/zinc/74/72/81/568747281.db2.gz NTHCNXGBGLBFMI-HSZRJFAPSA-N 1 1 413.529 4.741 40 30 HJEBMO N#Cc1ccc(Nc2cccc([C@H]3CCC[N@H+]3Cc3cnn(C4CCCC4)c3)n2)cn1 ZINC000585295160 568747282 /nfs/dbraw/zinc/74/72/82/568747282.db2.gz NTHCNXGBGLBFMI-HSZRJFAPSA-N 1 1 413.529 4.741 40 30 HJEBMO CCCCc1ccc(C[N@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)s1 ZINC000585293779 571306925 /nfs/dbraw/zinc/30/69/25/571306925.db2.gz MAICRQUIXFYVNR-JOCHJYFZSA-N 1 1 418.570 5.228 40 30 HJEBMO