smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(OC)c2)c1C ZINC000102483815 130137601 /nfs/dbraw/zinc/13/76/01/130137601.db2.gz JGFZGUNFQQFTPL-QOJBNDRUSA-N 1 0 455.511 2.410 50 30 JEEARO C=CCn1c2ccccc2n(CC(=O)NCCC[N@@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)c(=O)c1=O ZINC000033268765 519263757 /nfs/dbraw/zinc/26/37/57/519263757.db2.gz JRPJHHMDESENGC-QFIPXVFZSA-N 1 0 489.620 2.375 50 30 JEEARO C=CCn1c2ccccc2n(CC(=O)NCCC[NH+]2CCN(c3cc(C)ccc3C)CC2)c(=O)c1=O ZINC000033268763 519264972 /nfs/dbraw/zinc/26/49/72/519264972.db2.gz ZTLZLKWFGQHFRM-UHFFFAOYSA-N 1 0 489.620 2.295 50 30 JEEARO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008737966 554639536 /nfs/dbraw/zinc/63/95/36/554639536.db2.gz RLAHQDJIXHUVKT-JBCNATCCSA-N 1 0 489.569 2.449 50 30 JEEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000008921646 554818657 /nfs/dbraw/zinc/81/86/57/554818657.db2.gz FBVCIOVCLFMMPY-FQEVSTJZSA-N 1 0 483.521 2.345 50 30 JEEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000019884002 555528067 /nfs/dbraw/zinc/52/80/67/555528067.db2.gz KIDAUFFTFSBXFE-HXUWFJFHSA-N 1 0 475.567 2.368 50 30 JEEARO Cc1cc(C)nc(N2CC[NH+](C[C@H](O)Cn3c4ccccc4n4c3c(C#N)c(C)cc4=O)CC2)n1 ZINC000020591366 555838414 /nfs/dbraw/zinc/83/84/14/555838414.db2.gz UUJNNVGKZZSRGN-FQEVSTJZSA-N 1 0 471.565 2.024 50 30 JEEARO [NH3+][C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O ZINC000068245464 569691072 /nfs/dbraw/zinc/69/10/72/569691072.db2.gz ZWPRRQZNBDYKLH-VIFPVBQESA-N 1 0 489.367 2.374 50 30 investigational JEEARO COc1cccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000102737301 130282230 /nfs/dbraw/zinc/28/22/30/130282230.db2.gz OXPLELKPICGQFK-NHFXJNLRSA-N 1 0 454.527 2.484 50 30 JEEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102753660 130291638 /nfs/dbraw/zinc/29/16/38/130291638.db2.gz BPRSTCKFAVNVRQ-JBCNATCCSA-N 1 0 454.527 2.484 50 30 JEEARO C=CCn1c(=O)c(=O)n(CC(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c2ccccc21 ZINC000033268731 519151619 /nfs/dbraw/zinc/15/16/19/519151619.db2.gz TWKCPEMOXZWGOR-UHFFFAOYSA-N 1 0 496.011 2.331 50 30 JEEARO CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CC[NH+](C)C ZINC000020436390 521731258 /nfs/dbraw/zinc/73/12/58/521731258.db2.gz JHEOXQZGNTYZTR-AREMUKBSSA-N 1 0 477.517 2.118 50 30 JEEARO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCCC3)[C@H]2c2cccnc2)cc1 ZINC000012468818 521973960 /nfs/dbraw/zinc/97/39/60/521973960.db2.gz BWEKOFOSOMSRAD-QFIPXVFZSA-N 1 0 498.605 2.396 50 30 JEEARO CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)N3CC[NH+](C)CC3)ccc21 ZINC000022734375 523999074 /nfs/dbraw/zinc/99/90/74/523999074.db2.gz PARQSAPXZMQQTL-QHCPKHFHSA-N 1 0 481.000 2.247 50 30 JEEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C ZINC000009070902 524021343 /nfs/dbraw/zinc/02/13/43/524021343.db2.gz RYLWFVMKKZXQQN-IBGZPJMESA-N 1 0 470.482 2.466 50 30 JEEARO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCCC3)[C@H]2c2cccnc2)cc1 ZINC000102436357 536102979 /nfs/dbraw/zinc/10/29/79/536102979.db2.gz JWUSEUQQZRFVDJ-MOBKVPTQSA-N 1 0 498.605 2.240 50 30 JEEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000025179950 556203015 /nfs/dbraw/zinc/20/30/15/556203015.db2.gz NYUFOKXFYRCKFZ-LJQANCHMSA-N 1 0 458.898 2.287 50 30 JEEARO CN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2)CCC[N+]=3CCCC(=O)ON1C(=O)CCC1=O ZINC000060291331 569608616 /nfs/dbraw/zinc/60/86/16/569608616.db2.gz CRYKIWFBUBJKSL-UHFFFAOYSA-N 1 0 488.608 2.045 50 30 in-vitro JEEARO C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H]([NH2+]Cc1cc(OC)c(OC)c(OC)c1)C2 ZINC000299756071 570174240 /nfs/dbraw/zinc/17/42/40/570174240.db2.gz CHYBYRCHWCPKST-IBGZPJMESA-N 1 0 483.613 2.130 50 30 JEEARO COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102694375 130240527 /nfs/dbraw/zinc/24/05/27/130240527.db2.gz VUECJBMJNZXFTI-MRJHHRETSA-N 1 0 466.490 2.228 50 30 JEEARO COc1cccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000102737303 130282251 /nfs/dbraw/zinc/28/22/51/130282251.db2.gz OXPLELKPICGQFK-YDJIHCHBSA-N 1 0 454.527 2.484 50 30 JEEARO COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102751371 130290289 /nfs/dbraw/zinc/29/02/89/130290289.db2.gz ATEXPXQPPZIGNR-JBCNATCCSA-N 1 0 454.527 2.484 50 30 JEEARO C=CCn1c2ccccc2n(CC(=O)NCC[NH+]2CCC(Cc3ccccc3)CC2)c(=O)c1=O ZINC000033268754 519264692 /nfs/dbraw/zinc/26/46/92/519264692.db2.gz KBDMWKRWJIKBQM-UHFFFAOYSA-N 1 0 460.578 2.420 50 30 JEEARO C=Cn1cc[n+](C2=C(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)c1 ZINC000003198331 519330388 /nfs/dbraw/zinc/33/03/88/519330388.db2.gz XUKZUULJOMRRMH-UHFFFAOYSA-O 1 0 451.440 2.011 50 30 JEEARO C=Cn1cc[n+](C2=C(NS(=O)(=O)c3ccc(NC(C)=O)cc3)C(=O)c3ccccc3C2=O)c1 ZINC000006055922 519330728 /nfs/dbraw/zinc/33/07/28/519330728.db2.gz HDLHUOVOFLQYLR-UHFFFAOYSA-O 1 0 463.495 2.061 50 30 JEEARO COc1cc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000009122999 522952327 /nfs/dbraw/zinc/95/23/27/522952327.db2.gz IZCBLOXLAIIALO-NHFXJNLRSA-N 1 0 455.511 2.481 50 30 JEEARO CCOCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC[NH+](CC)CC2)SC1=S ZINC000011614264 555790438 /nfs/dbraw/zinc/79/04/38/555790438.db2.gz BWRGIVHEKBJOCW-RGEXLXHISA-N 1 0 489.667 2.335 50 30 JEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000022867623 555962810 /nfs/dbraw/zinc/96/28/10/555962810.db2.gz HZBVMVMOAMLSLD-JOCHJYFZSA-N 1 0 451.523 2.187 50 30 JEEARO CCC[C@H](C)[NH+]1CCN(C(=O)c2ccc(C)c(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1 ZINC000071328642 569696881 /nfs/dbraw/zinc/69/68/81/569696881.db2.gz KNZLJLNOCQFVSX-DBVUQKKJSA-N 1 0 464.657 2.431 50 30 JEEARO COC(=O)c1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102751863 130291109 /nfs/dbraw/zinc/29/11/09/130291109.db2.gz AACDPTKPIFGPRY-NHFXJNLRSA-N 1 0 452.511 2.253 50 30 JEEARO CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)c1 ZINC000016742208 524055077 /nfs/dbraw/zinc/05/50/77/524055077.db2.gz XQSZVORNCPLSCL-OAQYLSRUSA-N 1 0 471.579 2.467 50 30 JEEARO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)c(OC)c1 ZINC000009311970 525382386 /nfs/dbraw/zinc/38/23/86/525382386.db2.gz GUHJFBIPZBKNSR-MOBKVPTQSA-N 1 0 468.506 2.458 50 30 JEEARO Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000008914539 554807642 /nfs/dbraw/zinc/80/76/42/554807642.db2.gz CBCXGDUEXUZRGK-NHFXJNLRSA-N 1 0 475.567 2.212 50 30 JEEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000008921649 554818609 /nfs/dbraw/zinc/81/86/09/554818609.db2.gz FBVCIOVCLFMMPY-HXUWFJFHSA-N 1 0 483.521 2.345 50 30 JEEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1C ZINC000008983213 554847516 /nfs/dbraw/zinc/84/75/16/554847516.db2.gz HODMGZHUUDXHNW-IBGZPJMESA-N 1 0 470.482 2.466 50 30 JEEARO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000008996771 554857859 /nfs/dbraw/zinc/85/78/59/554857859.db2.gz ITKKXQAIFCMAEZ-MOBKVPTQSA-N 1 0 468.506 2.458 50 30 JEEARO COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013551084 555491855 /nfs/dbraw/zinc/49/18/55/555491855.db2.gz SCFWMIBUQNJIMC-NRFANRHFSA-N 1 0 487.578 2.085 50 30 JEEARO C=CCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(NC(C)=O)cc3)C(=O)c3ccccc3C2=O)c1 ZINC000013563125 555498088 /nfs/dbraw/zinc/49/80/88/555498088.db2.gz GYRVOCHBBXKOBF-UHFFFAOYSA-O 1 0 477.522 2.146 50 30 JEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000022867626 555962868 /nfs/dbraw/zinc/96/28/68/555962868.db2.gz HZBVMVMOAMLSLD-QFIPXVFZSA-N 1 0 451.523 2.187 50 30 JEEARO C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccccc4)CC3)co2)CC1 ZINC000034677732 569642117 /nfs/dbraw/zinc/64/21/17/569642117.db2.gz ZFBJIAXPENZSSR-QFIPXVFZSA-N 1 0 453.587 2.082 50 30 JEEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cc(OC)ccc2OC)c1C ZINC000102929008 569827275 /nfs/dbraw/zinc/82/72/75/569827275.db2.gz WUYJQSHTSRHQGX-OBVHCKHUSA-N 1 0 485.537 2.419 50 30 JEEARO CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCC[NH+](C)C ZINC000102557406 130206204 /nfs/dbraw/zinc/20/62/04/130206204.db2.gz JHCOIVSOEOQYKR-FSLHIAPTSA-N 1 0 491.544 2.352 50 30 JEEARO COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000025179943 522171278 /nfs/dbraw/zinc/17/12/78/522171278.db2.gz NYUFOKXFYRCKFZ-IBGZPJMESA-N 1 0 458.898 2.287 50 30 JEEARO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)cc1 ZINC000008738640 524053974 /nfs/dbraw/zinc/05/39/74/524053974.db2.gz UEVJSDYCGBLCGB-WOOAAIBNSA-N 1 0 477.608 2.372 50 30 JEEARO CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)c1 ZINC000016742207 524055056 /nfs/dbraw/zinc/05/50/56/524055056.db2.gz XQSZVORNCPLSCL-NRFANRHFSA-N 1 0 471.579 2.467 50 30 JEEARO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)cc1 ZINC000008914095 554807116 /nfs/dbraw/zinc/80/71/16/554807116.db2.gz HYHFJNKUGWOUIV-JBCNATCCSA-N 1 0 489.569 2.449 50 30 JEEARO COc1ccc(-c2[n-]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C(C)=[NH+]CCN2CC[NH2+]CC2)cc1 ZINC000013425506 555399555 /nfs/dbraw/zinc/39/95/55/555399555.db2.gz DIIJGJVUORGPAL-YZSQISJMSA-N 1 0 464.526 2.464 50 30 JEEARO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1 ZINC000019883622 555528008 /nfs/dbraw/zinc/52/80/08/555528008.db2.gz VCPOGXCCKJZLDZ-OAQYLSRUSA-N 1 0 471.579 2.467 50 30 JEEARO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1 ZINC000019883620 555528101 /nfs/dbraw/zinc/52/81/01/555528101.db2.gz VCPOGXCCKJZLDZ-NRFANRHFSA-N 1 0 471.579 2.467 50 30 JEEARO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)cc1 ZINC000019928263 555543556 /nfs/dbraw/zinc/54/35/56/555543556.db2.gz NWGCLZXKWOOILH-HXUWFJFHSA-N 1 0 457.552 2.077 50 30 JEEARO C=CCOc1c(I)cc(C=NNC(N)=[NH2+])cc1I ZINC000033787790 569635093 /nfs/dbraw/zinc/63/50/93/569635093.db2.gz VBHUMSQRSIZDEK-OMCISZLKSA-N 1 0 470.052 2.278 50 30 JEEARO C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4cccc(OC)c4)CC3)co2)CC1 ZINC000034677753 569642058 /nfs/dbraw/zinc/64/20/58/569642058.db2.gz KWBFEBCQKAFANW-QFIPXVFZSA-N 1 0 483.613 2.090 50 30 JEEARO COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102485343 130139470 /nfs/dbraw/zinc/13/94/70/130139470.db2.gz NZHQEDISHLGBSU-PGVNHDJNSA-N 1 0 462.506 2.413 50 30 JEEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102739376 130284029 /nfs/dbraw/zinc/28/40/29/130284029.db2.gz SWKFCJMAEMCTCR-JBCNATCCSA-N 1 0 456.543 2.428 50 30 JEEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000102863692 130335179 /nfs/dbraw/zinc/33/51/79/130335179.db2.gz QZFZLOLVDNWJHK-QOJBNDRUSA-N 1 0 483.521 2.188 50 30 JEEARO COc1cc(OC)c([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102877087 130349612 /nfs/dbraw/zinc/34/96/12/130349612.db2.gz JPBZBIXLYVNMLE-MRJHHRETSA-N 1 0 455.511 2.481 50 30 JEEARO C=CCn1cc(C(=O)NCC[NH+](CC)CC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000009731193 519276075 /nfs/dbraw/zinc/27/60/75/519276075.db2.gz DFJSYLMKEGAIBC-UHFFFAOYSA-N 1 0 462.616 2.290 50 30 JEEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C ZINC000009070907 524020991 /nfs/dbraw/zinc/02/09/91/524020991.db2.gz RYLWFVMKKZXQQN-LJQANCHMSA-N 1 0 470.482 2.466 50 30 JEEARO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)cc1 ZINC000008738639 554640321 /nfs/dbraw/zinc/64/03/21/554640321.db2.gz UEVJSDYCGBLCGB-LFVOPCPISA-N 1 0 477.608 2.372 50 30 JEEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000008996454 554857005 /nfs/dbraw/zinc/85/70/05/554857005.db2.gz XQOOMYQSDUPOHO-HOGKFDNTSA-N 1 0 468.506 2.458 50 30 JEEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019885211 555528492 /nfs/dbraw/zinc/52/84/92/555528492.db2.gz XFKHHVGPXWOLHH-OAQYLSRUSA-N 1 0 471.579 2.385 50 30 JEEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013725481 555600020 /nfs/dbraw/zinc/60/00/20/555600020.db2.gz DJPAVNKUNZIRBN-HXUWFJFHSA-N 1 0 452.511 2.410 50 30 JEEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013732549 555604460 /nfs/dbraw/zinc/60/44/60/555604460.db2.gz CEZHQAKMLMZJDD-HXUWFJFHSA-N 1 0 454.527 2.354 50 30 JEEARO CCCNC(=O)c1ccccc1N1CC[NH+](CCCN2CC(=O)N3CCCC[C@@H]3C2=O)CC1 ZINC000013861481 555636769 /nfs/dbraw/zinc/63/67/69/555636769.db2.gz GSKGCFDOBWFZBI-JOCHJYFZSA-N 1 0 455.603 2.137 50 30 JEEARO 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COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013551086 555491861 /nfs/dbraw/zinc/49/18/61/555491861.db2.gz SCFWMIBUQNJIMC-OAQYLSRUSA-N 1 0 487.578 2.085 50 30 JEEARO COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013732546 555604363 /nfs/dbraw/zinc/60/43/63/555604363.db2.gz CEZHQAKMLMZJDD-FQEVSTJZSA-N 1 0 454.527 2.354 50 30 JEEARO CCCNC(=O)c1ccccc1N1CC[NH+](CCCN2CC(=O)N3CCCC[C@H]3C2=O)CC1 ZINC000013861482 555636734 /nfs/dbraw/zinc/63/67/34/555636734.db2.gz GSKGCFDOBWFZBI-QFIPXVFZSA-N 1 0 455.603 2.137 50 30 JEEARO Cc1cc(C)nc(NC(=[NH2+])N2CCN(CC(=O)NCCSc3ccc(Cl)cc3)CC2)n1 ZINC000020353368 555781205 /nfs/dbraw/zinc/78/12/05/555781205.db2.gz SJWKQCDLSXKHBB-UHFFFAOYSA-N 1 0 462.023 2.219 50 30 JEEARO C[NH+]1CCN(CCCNC(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)CC1 ZINC000064838389 569637022 /nfs/dbraw/zinc/63/70/22/569637022.db2.gz JVZBIXALDWUVNW-UHFFFAOYSA-N 1 0 490.633 2.380 50 30 JEEARO C=CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)co2)CC1 ZINC000034677707 569642108 /nfs/dbraw/zinc/64/21/08/569642108.db2.gz KUVVQYXYKPILCK-JOCHJYFZSA-N 1 0 471.577 2.221 50 30 JEEARO C#CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1 ZINC000036249718 569757997 /nfs/dbraw/zinc/75/79/97/569757997.db2.gz CVBPFQQHKHZMMV-NRFANRHFSA-N 1 0 461.534 2.167 50 30 JEEARO N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCC2([NH+]3CCCCC3)CCCCC2)CC1 ZINC000036384689 569773867 /nfs/dbraw/zinc/77/38/67/569773867.db2.gz YVLASRNZWYQZHE-UHFFFAOYSA-N 1 0 487.670 2.170 50 30 JEEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1 ZINC000102487336 130141457 /nfs/dbraw/zinc/14/14/57/130141457.db2.gz LEDZNVXNZMOSMT-HFEWCJDKSA-N 1 0 461.522 2.182 50 30 JEEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102694368 130240435 /nfs/dbraw/zinc/24/04/35/130240435.db2.gz VUECJBMJNZXFTI-JBCNATCCSA-N 1 0 466.490 2.228 50 30 JEEARO COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000102751556 130290342 /nfs/dbraw/zinc/29/03/42/130290342.db2.gz YWIVPZWQIBYXGL-NHFXJNLRSA-N 1 0 456.543 2.428 50 30 JEEARO C=CCC(O)(CC=C)C[NH2+]C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 ZINC000011785939 518688791 /nfs/dbraw/zinc/68/87/91/518688791.db2.gz HIHNUCISFINLGX-UHFFFAOYSA-N 1 0 456.631 2.190 50 30 JEEARO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1 ZINC000008741023 524053927 /nfs/dbraw/zinc/05/39/27/524053927.db2.gz DRUSCAPQMCEMAC-MRJHHRETSA-N 1 0 471.579 2.310 50 30 JEEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009240290 525788137 /nfs/dbraw/zinc/78/81/37/525788137.db2.gz QGJQFCZJBLRZLP-JBCNATCCSA-N 1 0 471.579 2.229 50 30 JEEARO CC[NH+]1CCN(c2c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 ZINC000002254443 554117676 /nfs/dbraw/zinc/11/76/76/554117676.db2.gz NKVDEUXWGMDXJC-BKAYVGFPSA-N 1 0 487.651 2.088 50 30 JEEARO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1 ZINC000008741022 554643230 /nfs/dbraw/zinc/64/32/30/554643230.db2.gz DRUSCAPQMCEMAC-JBCNATCCSA-N 1 0 471.579 2.310 50 30 JEEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000008915007 554808105 /nfs/dbraw/zinc/80/81/05/554808105.db2.gz CBCXGDUEXUZRGK-YDJIHCHBSA-N 1 0 475.567 2.212 50 30 JEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008996207 554856512 /nfs/dbraw/zinc/85/65/12/554856512.db2.gz XTZIBCOYEGJUAT-NHFXJNLRSA-N 1 0 453.451 2.349 50 30 JEEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000008996455 554856988 /nfs/dbraw/zinc/85/69/88/554856988.db2.gz XQOOMYQSDUPOHO-MOBKVPTQSA-N 1 0 468.506 2.458 50 30 JEEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020228317 555718616 /nfs/dbraw/zinc/71/86/16/555718616.db2.gz YKIIWGVLNFRELA-OAQYLSRUSA-N 1 0 466.490 2.384 50 30 JEEARO CC(C)(O)C#Cc1ccc(C[N@H+]2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)cc1 ZINC000023337780 556047354 /nfs/dbraw/zinc/04/73/54/556047354.db2.gz IJIAFXPGROJNHG-UHFFFAOYSA-N 1 0 489.595 2.499 50 30 JEEARO C=CCn1c2ccccc2n(CC(=O)NCCC[N@@H+]2CCN(c3cccc(C)c3)[C@H](C)C2)c(=O)c1=O ZINC000033268764 569621845 /nfs/dbraw/zinc/62/18/45/569621845.db2.gz JRPJHHMDESENGC-JOCHJYFZSA-N 1 0 489.620 2.375 50 30 JEEARO C=C[C@](C)(O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccccc4CC)CC3)co2)CC1 ZINC000034677908 569642345 /nfs/dbraw/zinc/64/23/45/569642345.db2.gz BRAUWEGDISHZHI-SANMLTNESA-N 1 0 467.614 2.254 50 30 JEEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C ZINC000102929580 569827828 /nfs/dbraw/zinc/82/78/28/569827828.db2.gz ZMXGVFFHFBSXIM-WENBPLFZSA-N 1 0 470.482 2.310 50 30 JEEARO