smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccnc(N2CCC[C@H](C(=O)NCC[NH+]3CCN(c4cc(Cl)ccc4C)CC3)C2)n1 ZINC000065001351 525668528 /nfs/dbraw/zinc/66/85/28/525668528.db2.gz CGNFJASVCMMZIA-FQEVSTJZSA-N 1 1 457.022 2.902 1 0 JFAFMO COc1ccc(-c2nc3cnc(N4CC[NH+](C)CC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1 ZINC000004239103 562933092 /nfs/dbraw/zinc/93/30/92/562933092.db2.gz HRVYKDKLUAHLTF-UHFFFAOYSA-N 1 1 472.549 2.671 1 0 JFAFMO C[NH+](C)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O ZINC000008598212 562944937 /nfs/dbraw/zinc/94/49/37/562944937.db2.gz RFAOKZNLMYZCJB-UHFFFAOYSA-N 1 1 463.559 2.971 1 0 JFAFMO C[N@@H+]([C@@H](CCC(=O)[O-])C(=O)N1CCCC[C@H]1CCOC1CCN(C(N)=[NH2+])CC1)C1CCCCC1 ZINC000013473960 562966549 /nfs/dbraw/zinc/96/65/49/562966549.db2.gz HCHRFTFHZHSKTG-UNMCSNQZSA-N 1 1 479.666 2.630 1 0 JFAFMO O=C(C[NH2+]Cc1cccnc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 ZINC000013518536 562970593 /nfs/dbraw/zinc/97/05/93/562970593.db2.gz CERUDGRKJUYCGK-RUZDIDTESA-N 1 1 455.562 2.739 1 0 JFAFMO CC(C)Nc1cc[nH+]nc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013758788 562989061 /nfs/dbraw/zinc/98/90/61/562989061.db2.gz JJUAIEVIRYJTOK-UHFFFAOYSA-N 1 1 485.614 2.891 1 0 JFAFMO COc1cccc2c(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)C)c(C)n(CC[NH+]3CCOCC3)c21 ZINC000013817383 562996798 /nfs/dbraw/zinc/99/67/98/562996798.db2.gz KTOMADGCSAENKS-QHCPKHFHSA-N 1 1 492.620 2.720 1 0 JFAFMO NS(=O)(=O)c1cc(N2CC[NH+](C[C@H](O)COc3cccc4ccccc43)CC2)ccc1Cl ZINC000013861224 563002510 /nfs/dbraw/zinc/00/25/10/563002510.db2.gz PBRPCPBSGPKTME-IBGZPJMESA-N 1 1 475.998 2.703 1 0 JFAFMO CN(C[C@@H](O)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ncnc2nc[nH]c21 ZINC000022935807 563019044 /nfs/dbraw/zinc/01/90/44/563019044.db2.gz XRMINRSWXZHYGJ-JOCHJYFZSA-N 1 1 493.562 2.835 1 0 JFAFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(F)c1)N(C)[C@@H]2c1cccc(F)c1 ZINC000028118228 563056637 /nfs/dbraw/zinc/05/66/37/563056637.db2.gz FULKUASFWUWDLU-OUYJLQGDSA-N 1 1 472.488 2.526 1 0 JFAFMO Cc1ccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(N)=[NH2+])cc3)c2O)cc1 ZINC000028568881 563070142 /nfs/dbraw/zinc/07/01/42/563070142.db2.gz RCHFSSDSXNPWKR-UHFFFAOYSA-N 1 1 466.563 2.953 1 0 JFAFMO Cc1ccc(NCS(=O)(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(N)[nH+]c1C ZINC000028570197 563070665 /nfs/dbraw/zinc/07/06/65/563070665.db2.gz PSLRFTOBIBYZHZ-UHFFFAOYSA-N 1 1 454.552 2.688 1 0 JFAFMO CC[C@@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028639581 563072072 /nfs/dbraw/zinc/07/20/72/563072072.db2.gz HRBJTQHWMNWKIR-HXUWFJFHSA-N 1 1 452.530 2.872 1 0 JFAFMO CC[C@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028639584 563072109 /nfs/dbraw/zinc/07/21/09/563072109.db2.gz HRBJTQHWMNWKIR-FQEVSTJZSA-N 1 1 452.530 2.872 1 0 JFAFMO COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c2c(N2CC[C@@H]([NH+](C)C)C2)c1 ZINC000028642093 563072854 /nfs/dbraw/zinc/07/28/54/563072854.db2.gz CYIRKLFDCHLBJQ-HXUWFJFHSA-N 1 1 491.592 2.766 1 0 JFAFMO O=C(Cc1cccs1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000029132270 563097323 /nfs/dbraw/zinc/09/73/23/563097323.db2.gz WRHNLIOZZWRRPX-MFYLVTQTSA-N 1 1 466.603 2.745 1 0 JFAFMO CN(C)c1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@H]2O6)c1 ZINC000029132699 563097360 /nfs/dbraw/zinc/09/73/60/563097360.db2.gz RMQSHJZEEHRRBV-BJPCFZSKSA-N 1 1 489.616 2.821 1 0 JFAFMO COc1ccc2nccc([C@@H](O)C[N@@H+]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1 ZINC000034379677 563113555 /nfs/dbraw/zinc/11/35/55/563113555.db2.gz YAAHHYJAMOXGRR-FCEUIQTBSA-N 1 1 497.596 2.918 1 0 JFAFMO COc1ccc2nccc([C@@H](O)C[N@H+]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1 ZINC000034379677 563113557 /nfs/dbraw/zinc/11/35/57/563113557.db2.gz YAAHHYJAMOXGRR-FCEUIQTBSA-N 1 1 497.596 2.918 1 0 JFAFMO CN1CC[NH+](CCCNc2nccc(-c3c4ccc(C(N)=O)cn4nc3-c3ccc(F)cc3)n2)CC1 ZINC000035953072 563121533 /nfs/dbraw/zinc/12/15/33/563121533.db2.gz CMQTUFCESWSGOG-UHFFFAOYSA-N 1 1 488.571 2.746 1 0 JFAFMO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C[NH+]2CCOCC2)cn1 ZINC000035952851 563121550 /nfs/dbraw/zinc/12/15/50/563121550.db2.gz OQUHWHUICWTGQJ-FQEVSTJZSA-N 1 1 477.556 2.695 1 0 JFAFMO COc1cc2c(cc1OC)C[N@@H+](CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)[C@@H](C)C2 ZINC000038461400 563134652 /nfs/dbraw/zinc/13/46/52/563134652.db2.gz CQSMMVCSCDSVCG-AWEZNQCLSA-N 1 1 474.525 2.780 1 0 JFAFMO CCC1=C[C@@H]2C(=O)N(N)C(SCCC[NH+]3CCN(c4ccccc4OC)CC3)=N[C@H]2S1 ZINC000040412904 563141081 /nfs/dbraw/zinc/14/10/81/563141081.db2.gz UFKHABPAUDMHQL-PXNSSMCTSA-N 1 1 461.657 2.995 1 0 JFAFMO C[N@@H+](CCCCc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000040466845 563144336 /nfs/dbraw/zinc/14/43/36/563144336.db2.gz IRGQJBWWKKLCJN-UHFFFAOYSA-N 1 1 453.630 2.927 1 0 JFAFMO O=C(NC1Cc2ccccc2C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2[N@H+]1CC1CCCCC1 ZINC000040877188 563152488 /nfs/dbraw/zinc/15/24/88/563152488.db2.gz FOLIXAZTZVFYSM-JUIYCPNDSA-N 1 1 461.606 2.676 1 0 JFAFMO COc1cc(OC)c2c(c1)n(C)c(-c1ccc(OCCC[NH+]3CCN(C)CC3)c(N)c1)cc2=O ZINC000040898655 563154298 /nfs/dbraw/zinc/15/42/98/563154298.db2.gz OQSICISUTARPLJ-UHFFFAOYSA-N 1 1 466.582 2.821 1 0 JFAFMO CC(C)(C)Nc1ncccc1C(=O)NCCN1CCC[N@@H+](C[C@@H]2COc3ccccc3O2)CC1 ZINC000040916745 563155745 /nfs/dbraw/zinc/15/57/45/563155745.db2.gz IPSCUIDJZTXJJO-HXUWFJFHSA-N 1 1 467.614 2.870 1 0 JFAFMO CC(C)(C)Nc1ncccc1C(=O)NCC[N@@H+]1CCCN(C[C@@H]2COc3ccccc3O2)CC1 ZINC000040916745 563155747 /nfs/dbraw/zinc/15/57/47/563155747.db2.gz IPSCUIDJZTXJJO-HXUWFJFHSA-N 1 1 467.614 2.870 1 0 JFAFMO CC(C)(C)Nc1ncccc1C(=O)NCC[N@H+]1CCCN(C[C@@H]2COc3ccccc3O2)CC1 ZINC000040916745 563155749 /nfs/dbraw/zinc/15/57/49/563155749.db2.gz IPSCUIDJZTXJJO-HXUWFJFHSA-N 1 1 467.614 2.870 1 0 JFAFMO COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)c(F)c1OCC[NH+](C)C)NC2 ZINC000058569245 563207530 /nfs/dbraw/zinc/20/75/30/563207530.db2.gz SCVXFTRWQZQRMC-OAQYLSRUSA-N 1 1 453.518 2.818 1 0 JFAFMO CC(=O)Nc1ccc(CN(C)c2c(C)[nH+]c3ccc(C(=O)N4CCN(C(C)=O)CC4)cn32)cc1 ZINC000061895417 563209665 /nfs/dbraw/zinc/20/96/65/563209665.db2.gz HXZJZQOKLJXGNH-UHFFFAOYSA-N 1 1 462.554 2.542 3 0 JFAFMO CC[N@H+]1C[C@@H]2CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](OC(C)=O)(C[C@H]6OC)[C@@H](C[C@H]23)[C@@H]14 ZINC000085487101 560076102 /nfs/dbraw/zinc/07/61/02/560076102.db2.gz BBSDIDRWIOUQCQ-SQCLBQAOSA-N 1 1 461.599 2.656 1 0 biogenic,in-vitro JFAFMO C[NH+]1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(Cc4cccs4)c3n2)CC1 ZINC000004238941 562932950 /nfs/dbraw/zinc/93/29/50/562932950.db2.gz BZYDIULSKKSFLL-UHFFFAOYSA-N 1 1 454.506 2.993 1 0 JFAFMO C[NH+]1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(CCc4ccccc4)c3n2)CC1 ZINC000004238924 562932959 /nfs/dbraw/zinc/93/29/59/562932959.db2.gz ZZVAYOCXKRUKNH-UHFFFAOYSA-N 1 1 454.578 2.966 1 0 JFAFMO COc1ccc2cc(CN(CCC[NH+]3CCOCC3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 ZINC000008582480 562939670 /nfs/dbraw/zinc/93/96/70/562939670.db2.gz GBEGRHZKIOTUJG-UHFFFAOYSA-N 1 1 481.601 2.775 3 0 JFAFMO COc1cc2[nH]c(=O)n([C@@H]3CCC[N@@H+](CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC ZINC000013558914 562974500 /nfs/dbraw/zinc/97/45/00/562974500.db2.gz QXUIASOSEIHLRS-MRXNPFEDSA-N 1 1 483.521 2.542 1 0 JFAFMO CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCC[N@@H+](C)CC3)n2)c1 ZINC000013586099 562976543 /nfs/dbraw/zinc/97/65/43/562976543.db2.gz CFXVMISMBBBSCO-UHFFFAOYSA-N 1 1 470.622 2.839 1 0 JFAFMO CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C(=O)NCc3ccccn3)cn2)CC1 ZINC000013818481 562996909 /nfs/dbraw/zinc/99/69/09/562996909.db2.gz PHMRIXNMJHFHLG-UHFFFAOYSA-N 1 1 459.554 2.584 1 0 JFAFMO NS(=O)(=O)c1cc(N2CC[NH+](C[C@@H](O)COc3cccc4ccccc43)CC2)ccc1Cl ZINC000013861223 563002379 /nfs/dbraw/zinc/00/23/79/563002379.db2.gz PBRPCPBSGPKTME-LJQANCHMSA-N 1 1 475.998 2.703 1 0 JFAFMO C[C@@H]1CCc2cccc(c2)C[C@@](C)([NH3+])C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1 ZINC000016052369 563012977 /nfs/dbraw/zinc/01/29/77/563012977.db2.gz QWDOKZPZLWNULU-MZNJEOGPSA-N 1 1 459.612 2.996 1 0 in-vivo JFAFMO O=C1C[C@@H](N2CCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH+]3CCCCCC3)C2=O)cc1 ZINC000017155335 563013521 /nfs/dbraw/zinc/01/35/21/563013521.db2.gz MLXTWVYNBMZACR-FGZHOGPDSA-N 1 1 466.582 2.702 1 0 JFAFMO Nc1[nH+]ccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12 ZINC000018275342 563014581 /nfs/dbraw/zinc/01/45/81/563014581.db2.gz NVKDOURNRJCKJE-INIZCTEOSA-N 1 1 453.549 2.506 1 0 in-vivo JFAFMO CN(C(=O)CNC(=O)CN1CC[NH+](C)CC1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000026579975 563031418 /nfs/dbraw/zinc/03/14/18/563031418.db2.gz GAZIMNSFOZBPSF-UHFFFAOYSA-N 1 1 477.392 2.551 1 0 JFAFMO Cc1ccccc1CCOCCCS(=O)(=O)CC[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000026949997 563037855 /nfs/dbraw/zinc/03/78/55/563037855.db2.gz IRXOLTTWJWDBHT-UHFFFAOYSA-N 1 1 478.636 2.800 1 0 JFAFMO COc1cc2nc3c(c4c2c(c1OC)N(C(=O)CN1CC[NH+](C)CC1)CC4)CCc1cc(O)ccc1-3 ZINC000028005910 563054533 /nfs/dbraw/zinc/05/45/33/563054533.db2.gz KVEAFTPZIGIVTF-UHFFFAOYSA-N 1 1 488.588 2.860 1 0 JFAFMO CC(C)(Oc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCC[NH+]1CCOCC1 ZINC000028123433 563056927 /nfs/dbraw/zinc/05/69/27/563056927.db2.gz HCGZGYHYCJXPPT-HSZRJFAPSA-N 1 1 471.573 2.549 1 0 JFAFMO NS(=O)(=O)c1ccc(CN2CCC[N@@H+](CC[C@@](O)(c3ccccc3)c3cccc(O)c3)CC2)cc1 ZINC000028378907 563062818 /nfs/dbraw/zinc/06/28/18/563062818.db2.gz YJDWKZUPERRHIJ-HHHXNRCGSA-N 1 1 495.645 2.874 1 0 JFAFMO COc1cc2[nH+]c(N3CCN(S(=O)(=O)c4cccc5ccccc54)CC3)nc(N)c2cc1OC ZINC000028458589 563064283 /nfs/dbraw/zinc/06/42/83/563064283.db2.gz PGBZJMBBVUTQAD-UHFFFAOYSA-N 1 1 479.562 2.893 1 0 JFAFMO Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CC[N@@H+](Cc2ccc(Cl)c(N)c2)C1 ZINC000029125689 563094933 /nfs/dbraw/zinc/09/49/33/563094933.db2.gz BMCUQLLRSDQFOU-CQSZACIVSA-N 1 1 469.895 2.644 1 0 JFAFMO Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CC[N@H+](Cc2ccc(Cl)c(N)c2)C1 ZINC000029125689 563094934 /nfs/dbraw/zinc/09/49/34/563094934.db2.gz BMCUQLLRSDQFOU-CQSZACIVSA-N 1 1 469.895 2.644 1 0 JFAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2CCc3cc4c(cc3CC2)OCC(=O)N4)n1C ZINC000029127178 563095505 /nfs/dbraw/zinc/09/55/05/563095505.db2.gz HAJIPROMBKTILW-UHFFFAOYSA-N 1 1 454.556 2.692 1 0 JFAFMO CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 ZINC000029134552 563097896 /nfs/dbraw/zinc/09/78/96/563097896.db2.gz ICKYRZBSWWJACN-PUFOKNTESA-N 1 1 492.664 2.946 1 0 JFAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCc1ccc(OS(C)(=O)=O)cc1)CC2 ZINC000029251510 563099568 /nfs/dbraw/zinc/09/95/68/563099568.db2.gz CDXYAIRKZIXZPA-UHFFFAOYSA-N 1 1 490.622 2.534 1 0 JFAFMO CS(=O)(=O)NCCN([C@@H]1CC[N@H+]2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000029476236 563104904 /nfs/dbraw/zinc/10/49/04/563104904.db2.gz AJGBMNSETWGFFK-KNQAVFIVSA-N 1 1 498.070 2.642 1 0 JFAFMO CCS(=O)(=O)NCCN([C@@H]1CC[N@H+]2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccc(C)cc1 ZINC000029484349 563105485 /nfs/dbraw/zinc/10/54/85/563105485.db2.gz DTDKKHYARUVCFG-QPPBQGQZSA-N 1 1 491.679 2.687 1 0 JFAFMO COc1ccc2nccc([C@@H](O)C[N@@H+]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000038413835 563134363 /nfs/dbraw/zinc/13/43/63/563134363.db2.gz YAAHHYJAMOXGRR-BVSLBCMMSA-N 1 1 497.596 2.918 1 0 JFAFMO COc1ccc2nccc([C@@H](O)C[N@H+]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000038413835 563134365 /nfs/dbraw/zinc/13/43/65/563134365.db2.gz YAAHHYJAMOXGRR-BVSLBCMMSA-N 1 1 497.596 2.918 1 0 JFAFMO COc1ccc2nccc([C@@H](O)CN3CC[C@H]([NH2+]Cc4cnc5c(c4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000038461852 563134671 /nfs/dbraw/zinc/13/46/71/563134671.db2.gz APOCZZJMKPPBAE-RRPUWOKSSA-N 1 1 497.596 2.918 1 0 JFAFMO COc1ccc2nccc([C@@H](O)C[N@@H+]3CC[C@H](NCc4cnc5c(c4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000038461852 563134672 /nfs/dbraw/zinc/13/46/72/563134672.db2.gz APOCZZJMKPPBAE-RRPUWOKSSA-N 1 1 497.596 2.918 1 0 JFAFMO COc1ccc2nccc([C@@H](O)C[N@H+]3CC[C@H](NCc4cnc5c(c4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000038461852 563134673 /nfs/dbraw/zinc/13/46/73/563134673.db2.gz APOCZZJMKPPBAE-RRPUWOKSSA-N 1 1 497.596 2.918 1 0 JFAFMO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1 ZINC000038471374 563134688 /nfs/dbraw/zinc/13/46/88/563134688.db2.gz ZSFFWCNXJDGECL-DEOSSOPVSA-N 1 1 462.550 2.862 1 0 JFAFMO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N@@H+](CC3CC3)C2)cc1 ZINC000040394940 563138930 /nfs/dbraw/zinc/13/89/30/563138930.db2.gz DPTWSDMDTMQUMF-UPVQGACJSA-N 1 1 494.592 2.902 1 0 JFAFMO CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(C[NH+]4CCN(C)CC4)c3)nc1-2 ZINC000042201292 563162628 /nfs/dbraw/zinc/16/26/28/563162628.db2.gz LYRJEVGXXUHVHG-UHFFFAOYSA-N 1 1 474.613 2.561 1 0 JFAFMO CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC3CC[NH+](C)CC3)cc2)nc1 ZINC000045496971 563195923 /nfs/dbraw/zinc/19/59/23/563195923.db2.gz QDNFIDMXPOWPDX-UHFFFAOYSA-N 1 1 463.581 2.818 1 0 JFAFMO O=C(NC1CCCCC1)[C@H](Cc1ccccc1)[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)sc21 ZINC000058583646 563207942 /nfs/dbraw/zinc/20/79/42/563207942.db2.gz SUXKIELLNMHZFG-ICSRJNTNSA-N 1 1 455.580 2.978 1 0 JFAFMO CCc1[nH+]c2ccc(C(=O)Nc3cccc(NS(C)(=O)=O)c3)cn2c1N(CC)CCOC ZINC000061904631 563210236 /nfs/dbraw/zinc/21/02/36/563210236.db2.gz NQTCCYYPAYWCAB-UHFFFAOYSA-N 1 1 459.572 2.993 3 0 JFAFMO CC[C@H](C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CCC[N@@H+]1C ZINC000014921514 571727808 /nfs/dbraw/zinc/72/78/08/571727808.db2.gz HURFCPCPTXOVJN-SRFHDFODSA-N 1 1 484.641 2.691 1 0 endogenous,in-man JFAFMO CC[C@H](C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CCC[N@H+]1C ZINC000014921514 571727813 /nfs/dbraw/zinc/72/78/13/571727813.db2.gz HURFCPCPTXOVJN-SRFHDFODSA-N 1 1 484.641 2.691 1 0 endogenous,in-man JFAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 ZINC000004057138 194373168 /nfs/dbraw/zinc/37/31/68/194373168.db2.gz QVSKVHWIRBPLKY-NLSFWIRASA-N 1 1 452.555 2.610 3 0 JFAFMO CC[NH+]1CCN(C(=O)[C@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)CC1 ZINC000020416083 521669065 /nfs/dbraw/zinc/66/90/65/521669065.db2.gz YXIPRCITKLCLSW-NRFANRHFSA-N 1 1 460.582 2.679 1 0 JFAFMO CN(C)c1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)N[C@H]1CC[N@@H+](C)[C@H]2CCCC[C@H]12 ZINC000012416732 522122063 /nfs/dbraw/zinc/12/20/63/522122063.db2.gz DFHQULLQMGVPFE-JLSDUUJJSA-N 1 1 457.040 2.649 2 0 JFAFMO COC[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)CN(C(=O)c2ccc(OC)nc2OC)CCO3)C1 ZINC000011975675 562958047 /nfs/dbraw/zinc/95/80/47/562958047.db2.gz AZVYFEPLKCWVEM-LJQANCHMSA-N 1 1 455.555 2.992 1 0 JFAFMO CCOC(=O)C[C@@H]1C[N@H+](CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 ZINC000013522423 562971048 /nfs/dbraw/zinc/97/10/48/562971048.db2.gz VUHRDTJYEFOBHG-OAQYLSRUSA-N 1 1 472.586 2.585 1 0 JFAFMO CCOC(=O)C[C@@H]1C[N@@H+](CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 ZINC000013522423 562971049 /nfs/dbraw/zinc/97/10/49/562971049.db2.gz VUHRDTJYEFOBHG-OAQYLSRUSA-N 1 1 472.586 2.585 1 0 JFAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCS(=O)(=O)CCCOCCCc1ccccc1)ccc2O ZINC000013524363 562971316 /nfs/dbraw/zinc/97/13/16/562971316.db2.gz BYRVHAVDWNACIF-UHFFFAOYSA-N 1 1 478.636 2.882 1 0 JFAFMO Nc1nc(NC[C@@H]2CC[C@@H]3CN(c4cc(F)cc(F)c4)CC[N@H+]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585879 562976391 /nfs/dbraw/zinc/97/63/91/562976391.db2.gz UHIOPNXEQKHQDI-WMLDXEAASA-N 1 1 481.511 2.652 1 0 JFAFMO Nc1nc(N2CC[N@H+]3C[C@H](COc4cccc5cnccc54)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585832 562976470 /nfs/dbraw/zinc/97/64/70/562976470.db2.gz LBDWEHSOAXQGLV-MJGOQNOKSA-N 1 1 497.563 2.889 1 0 JFAFMO CC(C)OC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccc(I)cc1O)[N@H+]2C ZINC000013779957 562991721 /nfs/dbraw/zinc/99/17/21/562991721.db2.gz ZBVHUAVLYQHNQZ-JSQNDZKTSA-N 1 1 473.307 2.957 1 0 JFAFMO CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3cc(OS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013827412 562998645 /nfs/dbraw/zinc/99/86/45/562998645.db2.gz SSIWXYMSAZJWGL-UHFFFAOYSA-N 1 1 457.556 2.684 1 0 JFAFMO O[C@H](Cn1cnc(-c2ncon2)c2ncnc1-2)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026575963 563030511 /nfs/dbraw/zinc/03/05/11/563030511.db2.gz QAUJOQYCKAEUNV-QFIPXVFZSA-N 1 1 496.575 2.596 1 0 JFAFMO Cc1cc(C)cc(CCOCNS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3[nH]c(=O)sc32)c1 ZINC000026963714 563038223 /nfs/dbraw/zinc/03/82/23/563038223.db2.gz HEBXQOKNCREOII-UHFFFAOYSA-N 1 1 493.651 2.570 1 0 JFAFMO O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(Cc2ccccc2)CC1 ZINC000026989477 563038740 /nfs/dbraw/zinc/03/87/40/563038740.db2.gz RLOJJOHSNSPOOA-UHFFFAOYSA-N 1 1 460.538 2.701 1 0 JFAFMO COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4COc5cccc(C(C)C)c5O4)CC3)nc(N)c2cc1OC ZINC000027651593 563048742 /nfs/dbraw/zinc/04/87/42/563048742.db2.gz HNAMVEMKYOEBPB-QFIPXVFZSA-N 1 1 493.564 2.841 1 0 JFAFMO COc1cc(Cl)ccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CC[N@@H+](C)C4)CC1 ZINC000028530492 563068739 /nfs/dbraw/zinc/06/87/39/563068739.db2.gz QDMMSURIMGYFRS-UHFFFAOYSA-N 1 1 474.030 2.930 1 0 JFAFMO COc1cc(Cl)ccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CC[N@H+](C)C4)CC1 ZINC000028530492 563068740 /nfs/dbraw/zinc/06/87/40/563068740.db2.gz QDMMSURIMGYFRS-UHFFFAOYSA-N 1 1 474.030 2.930 1 0 JFAFMO C[N@@H+]1CCc2c(sc3ncn(CCN4CCN(c5ccc6ccccc6n5)CC4)c(=O)c23)C1 ZINC000028564328 563069146 /nfs/dbraw/zinc/06/91/46/563069146.db2.gz YXNUVHZNVXYVDN-UHFFFAOYSA-N 1 1 460.607 2.816 1 0 JFAFMO C[N@H+]1CCc2c(sc3ncn(CCN4CCN(c5ccc6ccccc6n5)CC4)c(=O)c23)C1 ZINC000028564328 563069147 /nfs/dbraw/zinc/06/91/47/563069147.db2.gz YXNUVHZNVXYVDN-UHFFFAOYSA-N 1 1 460.607 2.816 1 0 JFAFMO C[C@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1Cl)c2=O ZINC000028642687 563072953 /nfs/dbraw/zinc/07/29/53/563072953.db2.gz HIXMZOMWFJJFTN-INIZCTEOSA-N 1 1 454.958 2.996 1 0 JFAFMO NC(=[NH2+])SCCOc1oc(=O)c2cc(NC(=O)[C@H](N)Cc3ccccc3)ccc2c1Cl ZINC000028757858 563077946 /nfs/dbraw/zinc/07/79/46/563077946.db2.gz LYENFJHEHILMJL-MRXNPFEDSA-N 1 1 460.943 2.960 1 0 JFAFMO Cc1c(C[N@H+](C)C[C@@H](O)c2ncccn2)sc2c1n(C)cc(C(=O)NCc1ccc(F)cc1)c2=O ZINC000028822565 563081196 /nfs/dbraw/zinc/08/11/96/563081196.db2.gz CJHBAEAPGVCZBV-LJQANCHMSA-N 1 1 495.580 2.933 1 0 JFAFMO Cc1c(C[N@@H+](C)C[C@@H](O)c2ncccn2)sc2c1n(C)cc(C(=O)NCc1ccc(F)cc1)c2=O ZINC000028822565 563081197 /nfs/dbraw/zinc/08/11/97/563081197.db2.gz CJHBAEAPGVCZBV-LJQANCHMSA-N 1 1 495.580 2.933 1 0 JFAFMO COc1cccc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@H]2O6)c1 ZINC000029133605 563097548 /nfs/dbraw/zinc/09/75/48/563097548.db2.gz MCVSUAXKBBAXPV-QLDGPFJWSA-N 1 1 476.573 2.764 1 0 JFAFMO COc1cc2c(c(N3CC[NH+](C)CC3)c1)O[C@@H](C(=O)Nc1ccc(N3CCOCC3)cc1)CC2 ZINC000034962144 563117796 /nfs/dbraw/zinc/11/77/96/563117796.db2.gz SKOWCFJEXPLGNE-XMMPIXPASA-N 1 1 466.582 2.616 1 0 JFAFMO Cn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c2cc(C[N@H+](C)C[C@@H](O)c3ccco3)oc21 ZINC000038480755 563134849 /nfs/dbraw/zinc/13/48/49/563134849.db2.gz UTXFYLPSYHRDDC-HXUWFJFHSA-N 1 1 453.470 2.959 1 0 JFAFMO Cn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c2cc(C[N@@H+](C)C[C@@H](O)c3ccco3)oc21 ZINC000038480755 563134850 /nfs/dbraw/zinc/13/48/50/563134850.db2.gz UTXFYLPSYHRDDC-HXUWFJFHSA-N 1 1 453.470 2.959 1 0 JFAFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccccc1F)N(C)[C@@H]2c1ccccc1F ZINC000039016689 563136089 /nfs/dbraw/zinc/13/60/89/563136089.db2.gz GUFUGTWQGUXQLU-YQXZIBMNSA-N 1 1 472.488 2.526 1 0 JFAFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccccc1F)N(C)[C@@H]2c1ccccc1F ZINC000039016689 563136090 /nfs/dbraw/zinc/13/60/90/563136090.db2.gz GUFUGTWQGUXQLU-YQXZIBMNSA-N 1 1 472.488 2.526 1 0 JFAFMO CCC1=C[C@@H]2C(=O)N(N)C(SCCC[NH+]3CCN(c4ccccc4OC)CC3)=N[C@@H]2S1 ZINC000040412898 563141097 /nfs/dbraw/zinc/14/10/97/563141097.db2.gz UFKHABPAUDMHQL-FXAWDEMLSA-N 1 1 461.657 2.995 1 0 JFAFMO O=C(c1cc2cc(OC3CC[NH+](C4COC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1 ZINC000040420593 563141351 /nfs/dbraw/zinc/14/13/51/563141351.db2.gz NALLSZVAKUVBSZ-UHFFFAOYSA-N 1 1 467.488 2.918 1 0 JFAFMO COc1ccc2c(c1)C[C@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H](O5)C1=O ZINC000040844001 563149095 /nfs/dbraw/zinc/14/90/95/563149095.db2.gz RUECLLVDBCIZOB-VLEWNFEKSA-N 1 1 473.569 2.929 1 0 JFAFMO COc1ccccc1N1CC[NH+](C[C@@H](O)CNC(=O)c2cccnc2Oc2ccccc2)CC1 ZINC000040938907 563158609 /nfs/dbraw/zinc/15/86/09/563158609.db2.gz UPWYSGZTXQQKQO-FQEVSTJZSA-N 1 1 462.550 2.795 1 0 JFAFMO CCOC[C@@]1(C[NH+]2CCN(c3ccccn3)CC2)COc2ccc3c(C)cc(=O)oc3c2C1=O ZINC000049034043 563198370 /nfs/dbraw/zinc/19/83/70/563198370.db2.gz NMOAPABPZXEQNM-SANMLTNESA-N 1 1 463.534 2.917 1 0 JFAFMO Cn1nnc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@H+](C4CCC4)CC3)ccc21 ZINC000058583105 563207898 /nfs/dbraw/zinc/20/78/98/563207898.db2.gz UNOBLPOTLFGCTQ-DEOSSOPVSA-N 1 1 457.586 2.653 1 0 JFAFMO O=C(Nc1ccc(Cl)cc1)[C@H]1C[N@H+](CCO)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000058592265 563208218 /nfs/dbraw/zinc/20/82/18/563208218.db2.gz PKDZWYCTNYITJK-PMACEKPBSA-N 1 1 498.942 2.748 1 0 JFAFMO CCc1[nH+]c2ccc(C(=O)Nc3cccc(NS(C)(=O)=O)c3)cn2c1N(C)Cc1nccn1C ZINC000061902251 563209954 /nfs/dbraw/zinc/20/99/54/563209954.db2.gz ISOIQWCIKVCEFF-UHFFFAOYSA-N 1 1 481.582 2.890 3 0 JFAFMO CC[C@H](C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CCC[N@@H+]1C ZINC000014921508 571727595 /nfs/dbraw/zinc/72/75/95/571727595.db2.gz HURFCPCPTXOVJN-XNXOUXRZSA-N 1 1 484.641 2.691 1 0 endogenous,in-man JFAFMO CC[C@H](C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CCC[N@H+]1C ZINC000014921508 571727601 /nfs/dbraw/zinc/72/76/01/571727601.db2.gz HURFCPCPTXOVJN-XNXOUXRZSA-N 1 1 484.641 2.691 1 0 endogenous,in-man JFAFMO CC[NH+]1CCN(C(=O)[C@@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)CC1 ZINC000020416081 521666601 /nfs/dbraw/zinc/66/66/01/521666601.db2.gz YXIPRCITKLCLSW-OAQYLSRUSA-N 1 1 460.582 2.679 1 0 JFAFMO CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(Cc2cc[nH+]c(N)c2)c(O)c(OC)c1 ZINC000085631631 560067702 /nfs/dbraw/zinc/06/77/02/560067702.db2.gz GXERTKIEOXSUJM-QLXKLKPCSA-N 1 1 472.582 2.979 1 0 biogenic,in-vitro JFAFMO COC1=C(CO)C(=O)O/C1=C1/OC2=CCC[N@H+]3[C@H]([C@@H](O)CCCC(C)C)CCC[C@H]3[C@H]2[C@@H]1CO ZINC000085532457 560072619 /nfs/dbraw/zinc/07/26/19/560072619.db2.gz LRXHFDHIHFRULZ-XXDHUZDESA-N 1 1 477.598 2.600 1 0 biogenic,in-vitro JFAFMO CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[N@@H+]3CCC[C@@H](C)C3)c21 ZINC000002457159 562925452 /nfs/dbraw/zinc/92/54/52/562925452.db2.gz RLLKRXTWSKUMOE-CQSZACIVSA-N 1 1 458.422 2.758 3 0 JFAFMO COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CCN(Cc1cccc3nccnc13)CC2 ZINC000011980780 562958132 /nfs/dbraw/zinc/95/81/32/562958132.db2.gz JEEBFAHVIDIWRU-UHFFFAOYSA-N 1 1 491.592 2.501 1 0 JFAFMO Nc1nc(N2CC[N@H+]3C[C@@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585840 562976386 /nfs/dbraw/zinc/97/63/86/562976386.db2.gz VYFAKYCVMRPFBH-PXNSSMCTSA-N 1 1 497.563 2.889 1 0 JFAFMO C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CC[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000026956051 563038042 /nfs/dbraw/zinc/03/80/42/563038042.db2.gz CPEZPTWGCSCZRH-KRWDZBQOSA-N 1 1 478.636 2.880 1 0 JFAFMO CCOc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4[nH+]3)CC2)cc1 ZINC000027423937 563043828 /nfs/dbraw/zinc/04/38/28/563043828.db2.gz CNVFCNLHYXFMLI-JXMROGBWSA-N 1 1 463.538 2.990 1 0 JFAFMO COc1cc2[nH+]c(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)nc(N)c2cc1OC ZINC000028455921 563064138 /nfs/dbraw/zinc/06/41/38/563064138.db2.gz ZJSFARJDRDWAHW-UHFFFAOYSA-N 1 1 497.499 2.759 1 0 JFAFMO CC[C@@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(OC)c1)c2=O ZINC000028640175 563072149 /nfs/dbraw/zinc/07/21/49/563072149.db2.gz DLTSQCJXEGZZQM-HXUWFJFHSA-N 1 1 464.566 2.741 1 0 JFAFMO COc1ccccc1-n1c(=O)[nH]c2cc(C(=O)NCCC[N@H+]3CCCC[C@H]3C)ccc2c1=O ZINC000028640743 563072338 /nfs/dbraw/zinc/07/23/38/563072338.db2.gz AQEXRNCWNJOUHF-QGZVFWFLSA-N 1 1 450.539 2.682 1 0 JFAFMO COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c2c(N2CC[C@H]([NH+](C)C)C2)c1 ZINC000028642257 563072774 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563019053 /nfs/dbraw/zinc/01/90/53/563019053.db2.gz LWMZHFVRUBBCJI-DEOSSOPVSA-N 1 1 494.603 2.780 1 0 JFAFMO [NH3+]CCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 ZINC000022940202 563019559 /nfs/dbraw/zinc/01/95/59/563019559.db2.gz USPZUAUJSPXMKM-UHFFFAOYSA-N 1 1 450.587 2.839 1 0 JFAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)N2CCc3ccccc32)C1C(=O)OCC ZINC000025463121 563020448 /nfs/dbraw/zinc/02/04/48/563020448.db2.gz JWAQORJPHTYIDD-OBVHCKHUSA-N 1 1 456.495 2.853 1 0 JFAFMO O[C@H](Cn1cnc2c1ncnc2-c1ncon1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026577275 563030751 /nfs/dbraw/zinc/03/07/51/563030751.db2.gz SIDWYOCRSFLKPP-QFIPXVFZSA-N 1 1 496.575 2.644 1 0 JFAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)NCCSCCc1ccccc1)ccc2O ZINC000026958055 563038115 /nfs/dbraw/zinc/03/81/15/563038115.db2.gz XBQSEEQOGGDRKW-UHFFFAOYSA-N 1 1 495.692 2.713 1 0 JFAFMO C[NH+]1CCN(C(=O)CC[C@@H](NC(=O)c2cccc(Cl)c2)C(=O)NCCC(C)(C)C)CC1 ZINC000027983581 563053631 /nfs/dbraw/zinc/05/36/31/563053631.db2.gz 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2.741 1 0 JFAFMO COC(=O)c1ccc(N2CCN(C(=O)[C@@H]3C[C@@H]4Cc5c(cccc5OC)C[C@H]4[N@@H+](C)C3)CC2)cc1 ZINC000028950378 563086995 /nfs/dbraw/zinc/08/69/95/563086995.db2.gz QETHHTIQYKOZBM-TZBSWOFLSA-N 1 1 477.605 2.866 1 0 JFAFMO COc1ccc(CC[N@@H+](C[C@@H](O)COc2ccc(NS(C)(=O)=O)cc2)C(C)C)cc1OC ZINC000029340048 563101013 /nfs/dbraw/zinc/10/10/13/563101013.db2.gz USIYZDCYHOLBQX-HXUWFJFHSA-N 1 1 466.600 2.768 1 0 JFAFMO CS(=O)(=O)Nc1ccc(OC[C@H](O)C[N@@H+](CCO)CCc2ccc(Cl)c(Cl)c2)cc1 ZINC000034395618 563113567 /nfs/dbraw/zinc/11/35/67/563113567.db2.gz CYNFCGYKMNBNLR-QGZVFWFLSA-N 1 1 477.410 2.642 1 0 JFAFMO O=C1CC[C@@]2(O)[C@H]3Cc4ccc(Oc5nnnn5-c5ccccc5)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000034553749 563113810 /nfs/dbraw/zinc/11/38/10/563113810.db2.gz SSAIAGQCSVOGMK-JXHGYLODSA-N 1 1 485.544 2.588 1 0 JFAFMO CCN1C(=O)O[C@@]2(CCC[N@H+](C3CCN(C(=O)c4c5ccccc5sc4NC(N)=O)CC3)C2)C1=O ZINC000034946620 563117574 /nfs/dbraw/zinc/11/75/74/563117574.db2.gz OFFPSSKVZCJPPI-XMMPIXPASA-N 1 1 499.593 2.830 1 0 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2.659 1 0 JFAFMO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4ccc5c(c4)N(C)C(=O)CO5)CC3)c2c1 ZINC000045227796 563180177 /nfs/dbraw/zinc/18/01/77/563180177.db2.gz KWOZYOYGHDJBPO-VWLOTQADSA-N 1 1 476.577 2.886 1 0 JFAFMO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCC(=O)Nc4cc(F)cc(F)c4)CC3)c2n1 ZINC000045334672 563189630 /nfs/dbraw/zinc/18/96/30/563189630.db2.gz HKOFWGUVYKMBRK-NRFANRHFSA-N 1 1 471.508 2.643 1 0 JFAFMO CC1=CC(C)(C)N(c2nc(N)nc([C@@H](C)Sc3cc(Cl)c(C)cc3S(N)(=O)=O)n2)[NH2+]1 ZINC000045496312 563195677 /nfs/dbraw/zinc/19/56/77/563195677.db2.gz JBJOFHKQJIHLHX-LLVKDONJSA-N 1 1 470.024 2.923 1 0 JFAFMO CCOC[C@]1(C[NH+]2CCN(c3ccccn3)CC2)COc2ccc3c(C)cc(=O)oc3c2C1=O ZINC000049034041 563198359 /nfs/dbraw/zinc/19/83/59/563198359.db2.gz NMOAPABPZXEQNM-AREMUKBSSA-N 1 1 463.534 2.917 1 0 JFAFMO COc1ccccc1OC[C@H]1SCCN1C(=O)CC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000049625438 563203111 /nfs/dbraw/zinc/20/31/11/563203111.db2.gz BNEBCADXOCKVTG-RUZDIDTESA-N 1 1 469.607 2.710 1 0 JFAFMO 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YVYYWERKSYAEGB-UHJLVQMDSA-N 1 1 461.643 2.836 1 0 JFAFMO COC(=O)/C=C1/CC[N@H+](C[C@@H]2CN(C(=O)OC)CCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013832131 562999612 /nfs/dbraw/zinc/99/96/12/562999612.db2.gz CCBLOJDTYGWQLE-ZFOVBUMHSA-N 1 1 484.380 2.620 1 0 JFAFMO COC(=O)/C=C1/CC[N@@H+](C[C@@H]2CN(C(=O)OC)CCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013832131 562999613 /nfs/dbraw/zinc/99/96/13/562999613.db2.gz CCBLOJDTYGWQLE-ZFOVBUMHSA-N 1 1 484.380 2.620 1 0 JFAFMO CCOc1ccc(-n2cc(C(=O)N3CC[NH+](C)CC3)c3cc(OC)c(OC)cc3c2=O)cc1 ZINC000020107331 563015607 /nfs/dbraw/zinc/01/56/07/563015607.db2.gz DUYBAPHHWQNFIU-UHFFFAOYSA-N 1 1 451.523 2.794 3 0 JFAFMO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](C/C(C)=C/c4cccnc4)CC3)[C@@H]1CO2 ZINC000026738217 563034540 /nfs/dbraw/zinc/03/45/40/563034540.db2.gz GEBHRBBICJPJRU-BFAOIYKGSA-N 1 1 464.566 2.931 1 0 JFAFMO COc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3[nH]c(=O)sc32)cc1 ZINC000026965076 563038178 /nfs/dbraw/zinc/03/81/78/563038178.db2.gz YVWPYXQZEUKNGI-UHFFFAOYSA-N 1 1 494.635 2.500 1 0 JFAFMO C[NH+]1CCN(C(=O)CC[C@H](NC(=O)c2cccc(Cl)c2)C(=O)NCCC(C)(C)C)CC1 ZINC000027983589 563053663 /nfs/dbraw/zinc/05/36/63/563053663.db2.gz HPVQNTNZHLYGSS-IBGZPJMESA-N 1 1 451.011 2.545 1 0 JFAFMO NC(=[NH2+])c1cccc([C@@H]2C[N@@H+](Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C[C@@H]2C(=O)[O-])c1 ZINC000028223480 563058012 /nfs/dbraw/zinc/05/80/12/563058012.db2.gz ZFAKBHPIEAWJLD-VXKWHMMOSA-N 1 1 478.574 2.585 1 0 JFAFMO CCCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](C[N@H+]2CC[C@H](O)C2)c2ccccc2)cc1 ZINC000028470306 563065310 /nfs/dbraw/zinc/06/53/10/563065310.db2.gz QYAKOPWJZZFMIO-LOSJGSFVSA-N 1 1 487.666 2.715 1 0 JFAFMO COc1cccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(N)=[NH2+])cc3)c2O)c1 ZINC000028569516 563070459 /nfs/dbraw/zinc/07/04/59/563070459.db2.gz DPEVDPDGUAGUHE-UHFFFAOYSA-N 1 1 482.562 2.653 1 0 JFAFMO Cc1ccc(NS(=O)(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000028570780 563070804 /nfs/dbraw/zinc/07/08/04/563070804.db2.gz PTRLVEITTQSZID-UHFFFAOYSA-N 1 1 452.536 2.644 1 0 JFAFMO C[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O ZINC000028640763 563072258 /nfs/dbraw/zinc/07/22/58/563072258.db2.gz GEASLMZITZOMJQ-KRWDZBQOSA-N 1 1 452.530 2.872 1 0 JFAFMO COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCC[N@H+]3CCCC[C@H]3C)ccc2c1=O ZINC000028641332 563072561 /nfs/dbraw/zinc/07/25/61/563072561.db2.gz ASAZKGOYLHGCGB-GOSISDBHSA-N 1 1 464.566 2.741 1 0 JFAFMO C[N@H+]1C[C@H](C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000029038762 563090991 /nfs/dbraw/zinc/09/09/91/563090991.db2.gz SMRNCXKQIBBTEA-HGHGUNKESA-N 1 1 473.606 2.876 1 0 JFAFMO O=C(Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000029132355 563097294 /nfs/dbraw/zinc/09/72/94/563097294.db2.gz OVWRNTYBUBIDEH-OUBLWOLJSA-N 1 1 460.574 2.684 1 0 JFAFMO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(-c3ccc4c(c3)OCO4)c(OC)c1)[N@H+]1CCC[C@@]21C(=O)OC ZINC000036386509 563128814 /nfs/dbraw/zinc/12/88/14/563128814.db2.gz IISGOVPHVZRYLO-TZKYFUQOSA-N 1 1 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C[NH+]1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1 ZINC000004238213 562932860 /nfs/dbraw/zinc/93/28/60/562932860.db2.gz KQEUZBSJBDVYHZ-UHFFFAOYSA-N 1 1 458.541 2.911 1 0 JFAFMO COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CC[NH+](C)CC4)nc32)c1 ZINC000004239127 562933038 /nfs/dbraw/zinc/93/30/38/562933038.db2.gz FYWFVFMHKIWLBZ-UHFFFAOYSA-N 1 1 478.503 2.940 1 0 JFAFMO COc1ccc(-c2nc3cnc(N4CC[NH+](C)CC4)nc3n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000004239143 562933097 /nfs/dbraw/zinc/93/30/97/562933097.db2.gz MWORENZCEPQGMT-UHFFFAOYSA-N 1 1 458.522 2.612 1 0 JFAFMO CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NC[C@H]4CC[N@@H+](CC(C)C)C4)c3C2=O)CC1 ZINC000006577583 562937792 /nfs/dbraw/zinc/93/77/92/562937792.db2.gz JKIWFSPGYAUEPD-LJQANCHMSA-N 1 1 470.614 2.971 3 0 JFAFMO CC(C)c1c[nH]c(=O)n(CCC[NH+]2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O ZINC000013489998 562969052 /nfs/dbraw/zinc/96/90/52/562969052.db2.gz MWHOAOCIHTURNQ-UHFFFAOYSA-N 1 1 472.483 2.953 1 0 JFAFMO CCc1cc(Nc2cc(=O)n(CCCC[NH+]3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]2)ccc1C ZINC000013522453 562971055 /nfs/dbraw/zinc/97/10/55/562971055.db2.gz IYDJOUXWAAVCBT-UHFFFAOYSA-N 1 1 479.581 2.982 1 0 JFAFMO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@@H+](CCCOc3ccc(C(N)=O)cc3)C1)CC2 ZINC000013558954 562974554 /nfs/dbraw/zinc/97/45/54/562974554.db2.gz HOLBSRRPMKELFY-FQEVSTJZSA-N 1 1 467.566 2.735 1 0 JFAFMO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@@H+](CCCOc3ccc(C(N)=O)cc3)C1)CC2 ZINC000013558953 562974604 /nfs/dbraw/zinc/97/46/04/562974604.db2.gz HOLBSRRPMKELFY-HXUWFJFHSA-N 1 1 467.566 2.735 1 0 JFAFMO Nc1nc(N2CC[N@H+]3C[C@@H](COc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585821 562976403 /nfs/dbraw/zinc/97/64/03/562976403.db2.gz YWZNMVWFXLDPBH-HOCLYGCPSA-N 1 1 482.495 2.619 1 0 JFAFMO Nc1nc(N2CC[N@H+]3C[C@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585842 562976485 /nfs/dbraw/zinc/97/64/85/562976485.db2.gz VYFAKYCVMRPFBH-XLIONFOSSA-N 1 1 497.563 2.889 1 0 JFAFMO O=C1CC2(CCCC2)CC(=O)N1CC[C@H](O)C[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013650172 562981224 /nfs/dbraw/zinc/98/12/24/562981224.db2.gz CDXMFKTZKATLJB-SFHVURJKSA-N 1 1 456.612 2.879 1 0 JFAFMO COc1cccc2c1C[C@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000013762211 562990308 /nfs/dbraw/zinc/99/03/08/562990308.db2.gz CYGKSTHZZXBEKA-YGFVOSGVSA-N 1 1 473.569 2.929 1 0 JFAFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(F)cc1)N(C)[C@@H]2c1ccc(F)cc1 ZINC000013813880 562996118 /nfs/dbraw/zinc/99/61/18/562996118.db2.gz ZEWPCTBEIMKDSX-YQXZIBMNSA-N 1 1 472.488 2.526 1 0 JFAFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(C)c1)N(C)[C@@H]2c1cccc(C)c1 ZINC000013813895 562996181 /nfs/dbraw/zinc/99/61/81/562996181.db2.gz AVWRCQVFTFTWCN-STPMEKMUSA-N 1 1 464.562 2.865 1 0 JFAFMO COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CC[NH+]2CCOCC2)c2c1cccc2OC ZINC000013817273 562996720 /nfs/dbraw/zinc/99/67/20/562996720.db2.gz HQUJODHGYIPBGV-QFIPXVFZSA-N 1 1 479.577 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C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)NCCc2ccccc2)C1C(=O)OCC ZINC000025702428 563020510 /nfs/dbraw/zinc/02/05/10/563020510.db2.gz SRBYYHAWYVGSPL-OBVHCKHUSA-N 1 1 458.511 2.622 1 0 JFAFMO COc1cc(OC)cc(C(=O)N(C)CCCN(C)c2nc(N)c3cc(OC)c(OC)cc3[nH+]2)c1 ZINC000026502531 563029287 /nfs/dbraw/zinc/02/92/87/563029287.db2.gz SDGCLCIYZHAOPO-UHFFFAOYSA-N 1 1 469.542 2.845 1 0 JFAFMO CCC(=O)N(c1ccccc1)C1(c2nc(C)cs2)CC[NH+](CCn2nnn(CC)c2=O)CC1 ZINC000026570510 563029917 /nfs/dbraw/zinc/02/99/17/563029917.db2.gz QSDCTVXUNLPGMP-UHFFFAOYSA-N 1 1 469.615 2.659 1 0 JFAFMO CN(CC[NH+]1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1 ZINC000028383225 563063027 /nfs/dbraw/zinc/06/30/27/563063027.db2.gz AYDUITGMILRLFK-UHFFFAOYSA-N 1 1 454.485 2.503 1 0 JFAFMO CC[C@@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O ZINC000028639575 563072034 /nfs/dbraw/zinc/07/20/34/563072034.db2.gz KZJNCFYRNDIXKH-LJQANCHMSA-N 1 1 452.530 2.872 1 0 JFAFMO COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCC[N@H+]4CCCC[C@H]4C)ccc3c2=O)cc1 ZINC000028640759 563072267 /nfs/dbraw/zinc/07/22/67/563072267.db2.gz AJWVSAKDQOWOOW-QGZVFWFLSA-N 1 1 450.539 2.682 1 0 JFAFMO COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCC[N@H+]4CCCC[C@H]4C)ccc3c2=O)cc1 ZINC000028641507 563072567 /nfs/dbraw/zinc/07/25/67/563072567.db2.gz UEBVZMGFLATZNS-GOSISDBHSA-N 1 1 464.566 2.741 1 0 JFAFMO Cc1[nH+]ccn1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 ZINC000028711458 563076454 /nfs/dbraw/zinc/07/64/54/563076454.db2.gz ITMSPKNBOCNPGW-SFHVURJKSA-N 1 1 461.457 2.892 1 0 JFAFMO O=C(N[C@@H](C(=O)N1CCC(C[N@@H+]2CC[C@@H](O)C2)CC1)c1ccccc1)c1ccc2cc[nH]c2c1 ZINC000028957260 563088415 /nfs/dbraw/zinc/08/84/15/563088415.db2.gz BIZZGFVWGVGNGU-ILBGXUMGSA-N 1 1 460.578 2.944 1 0 JFAFMO Nc1ccc(Br)cc1C(=O)NCC(=O)N[C@@H]1CC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000029125790 563094914 /nfs/dbraw/zinc/09/49/14/563094914.db2.gz AHSWPKAJAMQZJR-MRXNPFEDSA-N 1 1 465.779 2.805 1 0 JFAFMO Nc1ccc(Br)cc1C(=O)NCC(=O)N[C@@H]1CC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000029125790 563094915 /nfs/dbraw/zinc/09/49/15/563094915.db2.gz AHSWPKAJAMQZJR-MRXNPFEDSA-N 1 1 465.779 2.805 1 0 JFAFMO Nc1nc2c(cnn2CC[N@H+]2CCc3nc(C(F)(F)F)ccc3C2)c2nc(-c3ccco3)nn21 ZINC000034377231 563113424 /nfs/dbraw/zinc/11/34/24/563113424.db2.gz ODSXUSBPNQVILJ-UHFFFAOYSA-N 1 1 469.431 2.788 1 0 JFAFMO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC[N@@H+](C)C[C@H]1C(N)=O ZINC000034799982 563115155 /nfs/dbraw/zinc/11/51/55/563115155.db2.gz WKIVNYVECBOILW-SFHVURJKSA-N 1 1 458.925 2.776 1 0 JFAFMO COC(=O)[C@@]12CCC[N@H+]1[C@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386471 563128796 /nfs/dbraw/zinc/12/87/96/563128796.db2.gz RFRPADVLZVKCRZ-IFOBJOEFSA-N 1 1 464.518 2.664 3 0 JFAFMO CCCCOc1ncccc1C(=O)NCCN1CCC[N@@H+](C[C@@H]2COc3ccccc3O2)CC1 ZINC000040408846 563140468 /nfs/dbraw/zinc/14/04/68/563140468.db2.gz OYOGQACTFBHTOD-OAQYLSRUSA-N 1 1 468.598 2.838 1 0 JFAFMO CCC1=C[C@H]2C(=O)N(N)C(SCCC[NH+]3CCN(c4ccccc4OC)CC3)=N[C@@H]2S1 ZINC000040412895 563141036 /nfs/dbraw/zinc/14/10/36/563141036.db2.gz UFKHABPAUDMHQL-YLJYHZDGSA-N 1 1 461.657 2.995 1 0 JFAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCS(=O)(=O)CCCOCCc1ccc(F)cc1)ccc2O ZINC000040475216 563144391 /nfs/dbraw/zinc/14/43/91/563144391.db2.gz FZHNISCTDJPVAG-UHFFFAOYSA-N 1 1 482.599 2.631 1 0 JFAFMO C[NH+]1CCN(c2ccc(-c3ccc4c(c3)N(c3nc5c(s3)C(=O)NC(C)(C)C5)CCO4)nn2)CC1 ZINC000040976037 563162078 /nfs/dbraw/zinc/16/20/78/563162078.db2.gz ABVGSFPPWPDZDN-UHFFFAOYSA-N 1 1 491.621 2.947 1 0 JFAFMO CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(C[NH+]4CCN(C)CC4)cc3)nc1-2 ZINC000042201289 563162610 /nfs/dbraw/zinc/16/26/10/563162610.db2.gz RQZBMIFWKSDKDP-UHFFFAOYSA-N 1 1 474.613 2.561 1 0 JFAFMO CC[N@@H+]1CCC[C@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@H]4SC=CN34)c3cccnc32)C1 ZINC000055869821 563206085 /nfs/dbraw/zinc/20/60/85/563206085.db2.gz HNXCSVZLBCMJNS-ORAYPTAESA-N 1 1 452.005 2.711 1 0 JFAFMO CC[N@H+]1CCC[C@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@H]4SC=CN34)c3cccnc32)C1 ZINC000055869821 563206086 /nfs/dbraw/zinc/20/60/86/563206086.db2.gz HNXCSVZLBCMJNS-ORAYPTAESA-N 1 1 452.005 2.711 1 0 JFAFMO CC[C@@H](C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CCC[N@@H+]1C ZINC000014921511 571727873 /nfs/dbraw/zinc/72/78/73/571727873.db2.gz HURFCPCPTXOVJN-DARBXTSYSA-N 1 1 484.641 2.691 1 0 endogenous,in-man JFAFMO CC[C@@H](C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CCC[N@H+]1C ZINC000014921511 571727877 /nfs/dbraw/zinc/72/78/77/571727877.db2.gz HURFCPCPTXOVJN-DARBXTSYSA-N 1 1 484.641 2.691 1 0 endogenous,in-man JFAFMO C[N@@H+]([C@@H](CC(=O)[O-])C(=O)N1CCCC[C@H]1CCOC1CCN(C(N)=[NH2+])CC1)C1CCCCCC1 ZINC000003831807 562929524 /nfs/dbraw/zinc/92/95/24/562929524.db2.gz DGFVROQLZQFXQN-UNMCSNQZSA-N 1 1 479.666 2.630 1 0 JFAFMO NC(N)=[NH+]OCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)cn2)c1F ZINC000006733346 562938260 /nfs/dbraw/zinc/93/82/60/562938260.db2.gz RIZASLRZPYVOOR-UHFFFAOYSA-N 1 1 479.290 2.805 1 0 JFAFMO O[C@@H](Cn1cnc2c1ncnc2-n1ccnc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022937583 563019050 /nfs/dbraw/zinc/01/90/50/563019050.db2.gz UEMUCCMRAMIDIS-XMMPIXPASA-N 1 1 494.603 2.780 1 0 JFAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)NCc2ccccc2OC)C1C(=O)OCC ZINC000023486171 563020249 /nfs/dbraw/zinc/02/02/49/563020249.db2.gz DKLCDWFRVSHFNL-OBVHCKHUSA-N 1 1 474.510 2.589 1 0 JFAFMO COc1cc(N)c(CC[N@@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2Cl)cc1OC ZINC000027999074 563054279 /nfs/dbraw/zinc/05/42/79/563054279.db2.gz JSKAPPWLTSNXML-UHFFFAOYSA-N 1 1 457.980 2.864 1 0 JFAFMO COC(=O)Nc1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1)O2 ZINC000028530423 563068814 /nfs/dbraw/zinc/06/88/14/563068814.db2.gz OEXAWCHLCMEBEH-QZNHQXDQSA-N 1 1 453.539 2.825 1 0 JFAFMO CCCS(=O)(=O)Nc1ccc(NCC(=O)N(C)[C@H](C[N@H+]2CC[C@H](O)C2)c2ccccc2)cc1 ZINC000028568056 563069923 /nfs/dbraw/zinc/06/99/23/563069923.db2.gz JUNLAJSELSMNNJ-XZOQPEGZSA-N 1 1 474.627 2.517 1 0 JFAFMO COc1ccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(N)=[NH2+])cc3)c2O)cc1 ZINC000028570874 563070881 /nfs/dbraw/zinc/07/08/81/563070881.db2.gz IQHAJDZMXFZRTL-UHFFFAOYSA-N 1 1 482.562 2.653 1 0 JFAFMO CC[C@@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(OC)cc1)c2=O ZINC000028639871 563072046 /nfs/dbraw/zinc/07/20/46/563072046.db2.gz LCFBIALZPVHXAK-HXUWFJFHSA-N 1 1 464.566 2.741 1 0 JFAFMO C[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028640978 563072283 /nfs/dbraw/zinc/07/22/83/563072283.db2.gz PIAFGUKCAQUVQS-QGZVFWFLSA-N 1 1 452.530 2.872 1 0 JFAFMO COc1cccc(-n2c(=O)[nH]c3cc(C(=O)NCCC[N@H+]4CCCC[C@H]4C)ccc3c2=O)c1 ZINC000028640747 563072320 /nfs/dbraw/zinc/07/23/20/563072320.db2.gz AFFGCXRAHFDQEM-QGZVFWFLSA-N 1 1 450.539 2.682 1 0 JFAFMO C[N@@H+]1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c([S@@](C)=O)c(c43)C[C@H]21 ZINC000029038652 563090770 /nfs/dbraw/zinc/09/07/70/563090770.db2.gz HVBWRNGARSBLLO-WWLIJEPRSA-N 1 1 477.634 2.609 1 0 JFAFMO C[N@H+]1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c([S@@](C)=O)c(c43)C[C@H]21 ZINC000029038652 563090771 /nfs/dbraw/zinc/09/07/71/563090771.db2.gz HVBWRNGARSBLLO-WWLIJEPRSA-N 1 1 477.634 2.609 1 0 JFAFMO COc1cccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@H]2O6)c1 ZINC000029132359 563097296 /nfs/dbraw/zinc/09/72/96/563097296.db2.gz NDMFIPAPAHHNRM-YDYXKFJWSA-N 1 1 490.600 2.692 1 0 JFAFMO COc1ccc2c(c1)C[C@@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000034827238 563116671 /nfs/dbraw/zinc/11/66/71/563116671.db2.gz RUECLLVDBCIZOB-LEZVGZISSA-N 1 1 473.569 2.929 1 0 JFAFMO CCN1C(=O)O[C@]2(CCC[N@H+](C3CCN(C(=O)c4c5ccccc5sc4NC(N)=O)CC3)C2)C1=O ZINC000034946618 563117543 /nfs/dbraw/zinc/11/75/43/563117543.db2.gz OFFPSSKVZCJPPI-DEOSSOPVSA-N 1 1 499.593 2.830 1 0 JFAFMO CC(C)CC[N@H+]1CCN(c2ccnc(-n3ccnc3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000035270690 563119752 /nfs/dbraw/zinc/11/97/52/563119752.db2.gz SRHJPUAVXACAOL-OAQYLSRUSA-N 1 1 491.596 2.634 1 0 JFAFMO CCc1nn(CCOCC(F)(F)F)c2c1nc(N1CCC[N@@H+](C)CC1)nc2Nc1ccncn1 ZINC000035872791 563120929 /nfs/dbraw/zinc/12/09/29/563120929.db2.gz HMXWWEZJHIDDEP-UHFFFAOYSA-N 1 1 479.511 2.643 1 0 JFAFMO COc1ccccc1N1CC[NH+]([C@H](C)CN2C(=O)N[C@@H]3c4ccccc4S[C@H]3C2=O)CC1 ZINC000040420919 563141444 /nfs/dbraw/zinc/14/14/44/563141444.db2.gz ZSFSLJPKAANIKP-NPFVIJTESA-N 1 1 452.580 2.973 1 0 JFAFMO COc1ccc2c(c1)C[C@@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H](O5)C1=O ZINC000040843999 563149086 /nfs/dbraw/zinc/14/90/86/563149086.db2.gz RUECLLVDBCIZOB-RKROXNPRSA-N 1 1 473.569 2.929 1 0 JFAFMO CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(OCCC[NH+]4CCN(c5ccccc5F)CC4)C(=O)[C@@H]31)[C@H](C)C2 ZINC000040914792 563155283 /nfs/dbraw/zinc/15/52/83/563155283.db2.gz LUTVROQGKPPUEP-AUWCISTISA-N 1 1 499.583 2.788 1 0 JFAFMO COc1ccccc1N1CC[NH+](C[C@H](O)CNC(=O)c2cccnc2Nc2ccccc2)CC1 ZINC000040938633 563158532 /nfs/dbraw/zinc/15/85/32/563158532.db2.gz KFBRHEUTIIRECM-OAQYLSRUSA-N 1 1 461.566 2.747 1 0 JFAFMO CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(C[NH+]4CCOCC4)cc3)nc1-2 ZINC000042201293 563162618 /nfs/dbraw/zinc/16/26/18/563162618.db2.gz HVRRMJKBJSKZOK-UHFFFAOYSA-N 1 1 461.570 2.646 1 0 JFAFMO CS(=O)(=O)c1ccc(CN2C(=O)NC3(C[C@H]4CC[C@@H](C3)[N@@H+]4Cc3cccc(F)c3)C2=O)cc1 ZINC000045289296 563184671 /nfs/dbraw/zinc/18/46/71/563184671.db2.gz XNTGXICRPKBTKI-VXMMSVGHSA-N 1 1 471.554 2.847 1 0 JFAFMO COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCNC(=O)OCc2ccccc2)c1OC ZINC000045321074 563188132 /nfs/dbraw/zinc/18/81/32/563188132.db2.gz AVFBAQXPHUFKHL-UHFFFAOYSA-N 1 1 453.499 2.554 1 0 JFAFMO COc1ccccc1Nc1ncccc1C(=O)NC[C@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000045495099 563195462 /nfs/dbraw/zinc/19/54/62/563195462.db2.gz IGRGJYQCJREHLI-FQEVSTJZSA-N 1 1 491.592 2.755 1 0 JFAFMO COc1ccccc1OC[C@@H]1SCCN1C(=O)CC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000049625440 563203088 /nfs/dbraw/zinc/20/30/88/563203088.db2.gz BNEBCADXOCKVTG-VWLOTQADSA-N 1 1 469.607 2.710 1 0 JFAFMO O=C(N[C@@H](CC[N@@H+]1C[C@H]2CN(C(=O)c3ccccn3)C[C@H]2C1)c1cccc(F)c1)[C@H]1CCOC1 ZINC000058580861 563207688 /nfs/dbraw/zinc/20/76/88/563207688.db2.gz KMFPAWLCWIGZSQ-QXUYBEEESA-N 1 1 466.557 2.509 1 0 JFAFMO O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000004004732 194368869 /nfs/dbraw/zinc/36/88/69/194368869.db2.gz JCSBYLJBGLEEPP-UHFFFAOYSA-N 1 1 495.599 2.718 3 0 JFAFMO CC[N@H+]1CCC[C@@H]1CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004035621 194371582 /nfs/dbraw/zinc/37/15/82/194371582.db2.gz FHIVTPKLSIKCHA-MRXNPFEDSA-N 1 1 456.406 2.511 3 0 JFAFMO C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(C[NH2+][C@]3(C)CCN[C@H](N)C3)CC(=O)[O-])C=C[N@@H+]12 ZINC000103572613 560052016 /nfs/dbraw/zinc/05/20/16/560052016.db2.gz NPBVHNWLBGLWKE-HZIRWLMESA-N 1 1 494.721 2.687 1 0 biogenic,in-vitro JFAFMO COC1=C(CO)C(=O)O/C1=C1/OC2=CCC[N@H+]3[C@H]([C@@H](O)CC4CCCCC4)CCC[C@H]3[C@H]2[C@@H]1CO ZINC000085532490 560072709 /nfs/dbraw/zinc/07/27/09/560072709.db2.gz ZLBCECLNKDCOIN-LGXLMOCDSA-N 1 1 489.609 2.745 1 0 biogenic,in-vitro JFAFMO CC(=O)Nc1ccc(C[N@H+]2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000003940238 562930297 /nfs/dbraw/zinc/93/02/97/562930297.db2.gz HJSNLHXLWRAOLN-HXUWFJFHSA-N 1 1 462.472 2.784 1 0 JFAFMO CN1N=C(C(=O)N2CCOc3ccc(C[N@H+]4CCC[C@H](C(=O)c5cccnc5)C4)cc3C2)CCC1=O ZINC000012023822 562958516 /nfs/dbraw/zinc/95/85/16/562958516.db2.gz OWDZJBYMNALMCG-NRFANRHFSA-N 1 1 489.576 2.506 1 0 JFAFMO COc1ccc2ccccc2c1C[N@@H+]1CCc2nnc([C@@H](NS(C)(=O)=O)C(C)C)n2CC1 ZINC000012031809 562958764 /nfs/dbraw/zinc/95/87/64/562958764.db2.gz QVLOYTCRYAGEST-QFIPXVFZSA-N 1 1 457.600 2.745 1 0 JFAFMO CCOC(=O)C[C@H]1C[N@H+](CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 ZINC000013522426 562971019 /nfs/dbraw/zinc/97/10/19/562971019.db2.gz VUHRDTJYEFOBHG-NRFANRHFSA-N 1 1 472.586 2.585 1 0 JFAFMO CCOC(=O)C[C@H]1C[N@@H+](CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 ZINC000013522426 562971020 /nfs/dbraw/zinc/97/10/20/562971020.db2.gz VUHRDTJYEFOBHG-NRFANRHFSA-N 1 1 472.586 2.585 1 0 JFAFMO COc1ccccc1N1CC[NH+](CCCn2nc(-c3ccccc3)c(C(C)=O)c(N)c2=O)CC1 ZINC000013558468 562974385 /nfs/dbraw/zinc/97/43/85/562974385.db2.gz KCQFNYYRJQMOKV-UHFFFAOYSA-N 1 1 461.566 2.916 1 0 JFAFMO Nc1nc(N2CC[N@H+]3C[C@@H](COc4ccc5ncccc5c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585823 562976462 /nfs/dbraw/zinc/97/64/62/562976462.db2.gz WVTQJNHKPUQFER-HKUYNNGSSA-N 1 1 497.563 2.889 1 0 JFAFMO CN1CC[NH+](Cc2ccc(NC(=O)c3cc(-c4ccc5nccnc5c4)c[nH]c3=O)cc2)CC1 ZINC000022935290 563018919 /nfs/dbraw/zinc/01/89/19/563018919.db2.gz CBQIZCHRNXGJGN-UHFFFAOYSA-N 1 1 454.534 2.985 1 0 JFAFMO O[C@H](CNc1ncnc2nc[nH]c21)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022935795 563018999 /nfs/dbraw/zinc/01/89/99/563018999.db2.gz HLQZZTRYYYLXST-OAQYLSRUSA-N 1 1 479.535 2.811 1 0 JFAFMO CN(C[C@H](O)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ncnc2nc[nH]c21 ZINC000022935810 563019109 /nfs/dbraw/zinc/01/91/09/563019109.db2.gz XRMINRSWXZHYGJ-QFIPXVFZSA-N 1 1 493.562 2.835 1 0 JFAFMO O=C(N1CCN(c2cc[nH+]cc2Cl)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000026291642 563025821 /nfs/dbraw/zinc/02/58/21/563025821.db2.gz RXVPKMOMOBQBRD-UHFFFAOYSA-N 1 1 484.409 2.637 1 0 JFAFMO CCC(=O)N(c1ccccc1F)C1(c2nc(C)cs2)CC[NH+](CCn2nnn(CC)c2=O)CC1 ZINC000026572482 563030139 /nfs/dbraw/zinc/03/01/39/563030139.db2.gz GBMXAGJSKQUXKZ-UHFFFAOYSA-N 1 1 487.605 2.798 1 0 JFAFMO CCCN1c2ccccc2C(N2CC[NH+](C)CC2)=N[C@@H](NC(=O)Nc2cccc(OC)c2)C1=O ZINC000026818137 563035542 /nfs/dbraw/zinc/03/55/42/563035542.db2.gz GONNLMLKQYVUFX-QFIPXVFZSA-N 1 1 464.570 2.594 1 0 JFAFMO CN(CC[N@H+](C)CCc1ccc(O)c2[nH]c(=O)sc21)C(=O)CCOCCc1ccccc1 ZINC000026965219 563038197 /nfs/dbraw/zinc/03/81/97/563038197.db2.gz XQAMTRGICPPPJO-UHFFFAOYSA-N 1 1 457.596 2.877 1 0 JFAFMO CN(CC[N@@H+](C)CCc1ccc(O)c2[nH]c(=O)sc21)C(=O)CCOCCc1ccccc1 ZINC000026965219 563038198 /nfs/dbraw/zinc/03/81/98/563038198.db2.gz XQAMTRGICPPPJO-UHFFFAOYSA-N 1 1 457.596 2.877 1 0 JFAFMO CN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)[C@H](C[N@H+]1CC[C@@H](O)C1)c1ccccc1 ZINC000028135047 563057510 /nfs/dbraw/zinc/05/75/10/563057510.db2.gz HWEZMDZRYSNGGK-YLJYHZDGSA-N 1 1 450.366 2.990 1 0 JFAFMO COc1ccc(Cl)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CC[N@@H+](C)C4)CC1 ZINC000028529899 563068566 /nfs/dbraw/zinc/06/85/66/563068566.db2.gz NPUFUXHUZGWJII-UHFFFAOYSA-N 1 1 474.030 2.930 1 0 JFAFMO COc1ccc(Cl)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CC[N@H+](C)C4)CC1 ZINC000028529899 563068567 /nfs/dbraw/zinc/06/85/67/563068567.db2.gz NPUFUXHUZGWJII-UHFFFAOYSA-N 1 1 474.030 2.930 1 0 JFAFMO CC[C@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(OC)cc1)c2=O ZINC000028639874 563072128 /nfs/dbraw/zinc/07/21/28/563072128.db2.gz LCFBIALZPVHXAK-FQEVSTJZSA-N 1 1 464.566 2.741 1 0 JFAFMO NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(=O)(=O)NNCC[NH+]3CCCC3)cc2)c1N ZINC000028703923 563075188 /nfs/dbraw/zinc/07/51/88/563075188.db2.gz FMIIOKMEEXTVQD-UHFFFAOYSA-N 1 1 479.606 2.580 1 0 JFAFMO Nc1nc2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2c(NCCC[NH+]2CCOCC2)n1 ZINC000028711054 563076343 /nfs/dbraw/zinc/07/63/43/563076343.db2.gz CCJWJJHYXGCRIY-UHFFFAOYSA-N 1 1 473.537 2.881 1 0 JFAFMO Cn1c(C(=O)N2CC[NH+](C)CC2)cc2c1nc(-n1cnc3ccncc31)nc2NCc1ccccc1F ZINC000028822420 563081165 /nfs/dbraw/zinc/08/11/65/563081165.db2.gz KKXMMGZDHJEHEV-UHFFFAOYSA-N 1 1 499.554 2.841 1 0 JFAFMO C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)C[N@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1 ZINC000029039045 563091096 /nfs/dbraw/zinc/09/10/96/563091096.db2.gz JTVSGNGYUGCQJP-FHJLPGHOSA-N 1 1 481.576 2.842 1 0 JFAFMO COc1ccc2ncc(F)c(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000034210596 563112623 /nfs/dbraw/zinc/11/26/23/563112623.db2.gz PLGWYGPUULYMBF-UHFFFAOYSA-N 1 1 453.518 2.740 1 0 JFAFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(C)c1)N(C)[C@H]2c1cccc(C)c1 ZINC000036221442 563124354 /nfs/dbraw/zinc/12/43/54/563124354.db2.gz AVWRCQVFTFTWCN-RGXZNCPUSA-N 1 1 464.562 2.865 1 0 JFAFMO COc1cccc2c1C[C@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H](O5)C1=O ZINC000036286742 563125462 /nfs/dbraw/zinc/12/54/62/563125462.db2.gz CYGKSTHZZXBEKA-VLEWNFEKSA-N 1 1 473.569 2.929 1 0 JFAFMO O=c1cc(OCC[NH2+]CCCN2CCOCC2)cc2oc(-c3ccc4c(c3)OCCO4)cc(O)c1-2 ZINC000040951587 563159681 /nfs/dbraw/zinc/15/96/81/563159681.db2.gz DGBGMRLCANYRIR-UHFFFAOYSA-N 1 1 482.533 2.628 1 0 JFAFMO O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCC[NH2+]CCCN3CCOCC3)cc(O)c12 ZINC000040951587 563159682 /nfs/dbraw/zinc/15/96/82/563159682.db2.gz DGBGMRLCANYRIR-UHFFFAOYSA-N 1 1 482.533 2.628 1 0 JFAFMO CCc1cc(-c2noc(-c3cc(C)cc(C[N@H+](C)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO ZINC000043207552 563168838 /nfs/dbraw/zinc/16/88/38/563168838.db2.gz CZFJDWONXQLCHJ-QHCPKHFHSA-N 1 1 496.608 2.883 1 0 JFAFMO Cc1cc(NC(=O)NCC[NH+]2CCC(NS(=O)(=O)c3ccccc3F)CC2)c2ccccc2n1 ZINC000045322471 563188533 /nfs/dbraw/zinc/18/85/33/563188533.db2.gz AZQYKCZBPJNETB-UHFFFAOYSA-N 1 1 485.585 2.669 1 0 JFAFMO 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CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000000600548 562918541 /nfs/dbraw/zinc/91/85/41/562918541.db2.gz WVDFBNIWZBEDNH-UHFFFAOYSA-N 1 1 463.534 2.733 1 0 JFAFMO Cc1cc(C)c2c(=O)n(CC(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)sc2n1 ZINC000006577369 562937738 /nfs/dbraw/zinc/93/77/38/562937738.db2.gz PKLLVJDRYNEZSO-UHFFFAOYSA-N 1 1 457.575 2.542 3 0 JFAFMO CN1N=C(C(=O)N2CCOc3ccc(C[N@H+]4CCC[C@@H](C(=O)c5cccnc5)C4)cc3C2)CCC1=O ZINC000012023811 562958584 /nfs/dbraw/zinc/95/85/84/562958584.db2.gz OWDZJBYMNALMCG-OAQYLSRUSA-N 1 1 489.576 2.506 1 0 JFAFMO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cc1 ZINC000013440091 562962934 /nfs/dbraw/zinc/96/29/34/562962934.db2.gz ODAPDZPYLPTJOD-UKILVPOCSA-N 1 1 469.589 2.737 1 0 in-vitro JFAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)CCOCCCc1ccccc1)ccc2O ZINC000013524348 562971325 /nfs/dbraw/zinc/97/13/25/562971325.db2.gz ZXTJVRVZFBGHKF-UHFFFAOYSA-N 1 1 478.636 2.882 1 0 JFAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OCCF ZINC000013589947 562978195 /nfs/dbraw/zinc/97/81/95/562978195.db2.gz VKDAFNZKWZCFJQ-ZDUSSCGKSA-N 1 1 450.292 2.862 1 0 JFAFMO COC(=O)/C=C1/CC[N@H+](C[C@H]2CN(C(=O)OC)CCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013832132 562999634 /nfs/dbraw/zinc/99/96/34/562999634.db2.gz CCBLOJDTYGWQLE-NIFLVVHWSA-N 1 1 484.380 2.620 1 0 JFAFMO COC(=O)/C=C1/CC[N@@H+](C[C@H]2CN(C(=O)OC)CCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013832132 562999635 /nfs/dbraw/zinc/99/96/35/562999635.db2.gz CCBLOJDTYGWQLE-NIFLVVHWSA-N 1 1 484.380 2.620 1 0 JFAFMO Cc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)Cc3nnnn3C3CCCC3)cc2c1 ZINC000019220989 563014775 /nfs/dbraw/zinc/01/47/75/563014775.db2.gz ZPGXMLVDODNRSO-UHFFFAOYSA-N 1 1 465.602 2.663 3 0 JFAFMO C[NH+]1CCN(CCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)c[nH]c3=O)cc2)CC1 ZINC000022935270 563018916 /nfs/dbraw/zinc/01/89/16/563018916.db2.gz JNAZGEGXKHNDBG-UHFFFAOYSA-N 1 1 460.534 2.813 1 0 in-vivo JFAFMO O[C@@H](Cn1cnc2c1ncnc2-n1cccn1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022937590 563019059 /nfs/dbraw/zinc/01/90/59/563019059.db2.gz LWMZHFVRUBBCJI-XMMPIXPASA-N 1 1 494.603 2.780 1 0 JFAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)NCc2ccc(F)cc2)C1C(=O)OCC ZINC000023230885 563019941 /nfs/dbraw/zinc/01/99/41/563019941.db2.gz QOJHTSSHGFKVIN-QOJBNDRUSA-N 1 1 462.474 2.719 1 0 JFAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)C1C(=O)OCC ZINC000025479935 563020469 /nfs/dbraw/zinc/02/04/69/563020469.db2.gz UXUDQKRPOSGESN-OBVHCKHUSA-N 1 1 473.478 2.918 1 0 JFAFMO COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OCCCCN1C(=O)c2ccccc2C1=O ZINC000028019082 563055133 /nfs/dbraw/zinc/05/51/33/563055133.db2.gz JCYZLTRHOBCBBR-UHFFFAOYSA-N 1 1 477.521 2.704 1 0 JFAFMO Cc1cnc2c(c3ncnc(N4CC[NH+](CCc5ccc(F)c(F)c5)CC4)c3n2C)c1C(N)=O ZINC000028528770 563068331 /nfs/dbraw/zinc/06/83/31/563068331.db2.gz KKIFTAWJPWBWBS-UHFFFAOYSA-N 1 1 465.508 2.567 1 0 JFAFMO 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Nc1ccc(OC(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000029125789 563094928 /nfs/dbraw/zinc/09/49/28/563094928.db2.gz GWQQXQQNOISZBI-OAHLLOKOSA-N 1 1 470.879 2.941 1 0 JFAFMO Nc1ccc(OC(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000029125789 563094929 /nfs/dbraw/zinc/09/49/29/563094929.db2.gz GWQQXQQNOISZBI-OAHLLOKOSA-N 1 1 470.879 2.941 1 0 JFAFMO O=C(Cc1cccs1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000029132268 563097292 /nfs/dbraw/zinc/09/72/92/563097292.db2.gz WRHNLIOZZWRRPX-HFXSLSFNSA-N 1 1 466.603 2.745 1 0 JFAFMO COc1ccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@H]2O6)cc1 ZINC000029132272 563097329 /nfs/dbraw/zinc/09/73/29/563097329.db2.gz XGQDPCKDESSOSN-YDYXKFJWSA-N 1 1 490.600 2.692 1 0 JFAFMO NS(=O)(=O)c1ccc(CN2CCC[N@@H+](CC[C@](O)(c3ccccc3)c3cccc(O)c3)CC2)cc1 ZINC000036159572 563122962 /nfs/dbraw/zinc/12/29/62/563122962.db2.gz YJDWKZUPERRHIJ-MHZLTWQESA-N 1 1 495.645 2.874 1 0 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in-vivo JFAFMO COc1ccc2c(c1O)[C@@]13CC[N@H+](C)[C@@]14C[C@@H]2O[C@]4(OC)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccccc1)C3 ZINC000049783799 563203642 /nfs/dbraw/zinc/20/36/42/563203642.db2.gz ZPAQRVPCPJNTSC-YZVVQLETSA-N 1 1 493.556 2.920 1 0 in-vivo JFAFMO COc1ccccc1N1CC[NH+]([C@H](C)CN2C(=O)[C@H]3Oc4ccccc4[C@@H]3N(C)C2=O)CC1 ZINC000058553256 563207228 /nfs/dbraw/zinc/20/72/28/563207228.db2.gz KBWDMAMVHIUPPZ-VSDWSMLSSA-N 1 1 450.539 2.602 1 0 JFAFMO CCc1[nH+]c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(CC)CCOC ZINC000061907336 563210620 /nfs/dbraw/zinc/21/06/20/563210620.db2.gz OLUPAUKJCMKQOV-UHFFFAOYSA-N 1 1 453.543 2.561 3 0 JFAFMO CCn1cc(C(=O)NC[C@@H]2CCC[N@H+]2CC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000003959355 562930970 /nfs/dbraw/zinc/93/09/70/562930970.db2.gz MSFAYPWXVKTQET-IBGZPJMESA-N 1 1 488.654 2.800 3 0 JFAFMO Cc1cc(C(N)=O)c2c3ncnc(N4CC[NH+](CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1 ZINC000013559683 562974936 /nfs/dbraw/zinc/97/49/36/562974936.db2.gz KFCQYUZRWULLQM-UHFFFAOYSA-N 1 1 465.508 2.567 1 0 JFAFMO Nc1nc(N2CC[N@H+]3C[C@@H](COc4cccc5cnccc54)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585830 562976408 /nfs/dbraw/zinc/97/64/08/562976408.db2.gz LBDWEHSOAXQGLV-HKUYNNGSSA-N 1 1 497.563 2.889 1 0 JFAFMO COc1cc(Nc2nccc(-c3ccc(S(=O)(=O)N4CC[NH2+]CC4)cc3)n2)cc(OC)c1OC ZINC000013588902 562977842 /nfs/dbraw/zinc/97/78/42/562977842.db2.gz IZGQPLWVVNTXJB-UHFFFAOYSA-N 1 1 485.566 2.507 1 0 JFAFMO CN(C)CCNC(=O)c1cccc2c1C(=O)c1ccc(Cl)c3nc(C(=O)NCC[NH+](C)C)cc-2c13 ZINC000026152973 563022518 /nfs/dbraw/zinc/02/25/18/563022518.db2.gz XEBULKHLMWRKER-UHFFFAOYSA-N 1 1 493.995 2.682 1 0 JFAFMO CCCN1c2ccccc2C(N2CC[NH+](C)CC2)=N[C@H](NC(=O)Nc2cccc(OC)c2)C1=O ZINC000026818133 563035584 /nfs/dbraw/zinc/03/55/84/563035584.db2.gz GONNLMLKQYVUFX-JOCHJYFZSA-N 1 1 464.570 2.594 1 0 JFAFMO COc1cc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4[nH+]3)CC2)cc(OC)c1 ZINC000027418064 563043697 /nfs/dbraw/zinc/04/36/97/563043697.db2.gz GUBDSNGFMJMFPN-AATRIKPKSA-N 1 1 479.537 2.608 1 0 JFAFMO 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JFAFMO C[N@H+]1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c([S@](C)=O)c(c43)C[C@H]21 ZINC000029038654 563090831 /nfs/dbraw/zinc/09/08/31/563090831.db2.gz HVBWRNGARSBLLO-IQGZMKCHSA-N 1 1 477.634 2.609 1 0 JFAFMO CC(=O)c1ccc(NC(=O)OC[C@H]2OC(=O)N[C@@H]2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000029047556 563092614 /nfs/dbraw/zinc/09/26/14/563092614.db2.gz ADHPYHCSGCLCMN-FGZHOGPDSA-N 1 1 452.511 2.737 1 0 JFAFMO O=C1c2ccccc2C(=O)N1[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000034985719 563117827 /nfs/dbraw/zinc/11/78/27/563117827.db2.gz DHAITNWJDOSRBU-IBHWKQIPSA-N 1 1 472.541 2.621 1 0 in-man JFAFMO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CC[C@H](N2CCN(CCc4ccc(F)cc4)CC2=O)C3)CC1 ZINC000040764402 563148338 /nfs/dbraw/zinc/14/83/38/563148338.db2.gz LMCXKYFBYKWNPT-NDEPHWFRSA-N 1 1 492.639 2.734 1 0 JFAFMO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N@@H+](CC)C2)cc1 ZINC000040892100 563153252 /nfs/dbraw/zinc/15/32/52/563153252.db2.gz AMISGKITNKHXTK-UNMCSNQZSA-N 1 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JFAFMO CCCCOc1ncccc1C(=O)NCCN1CCC[N@@H+](C[C@H]2COc3ccccc3O2)CC1 ZINC000058559719 563207338 /nfs/dbraw/zinc/20/73/38/563207338.db2.gz OYOGQACTFBHTOD-NRFANRHFSA-N 1 1 468.598 2.838 1 0 JFAFMO C[N@@H+](CCCOc1ccc(NS(C)(=O)=O)cc1)Cc1ccc2cc(NS(C)(=O)=O)ccc2n1 ZINC000001537190 562920721 /nfs/dbraw/zinc/92/07/21/562920721.db2.gz HIIKPWFGIGTCBP-UHFFFAOYSA-N 1 1 492.623 2.879 1 0 investigational JFAFMO NC(=[NH2+])c1cccc([C@@H]2C[N@@H+](Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C[C@H]2C(=O)[O-])c1 ZINC000001903116 562924076 /nfs/dbraw/zinc/92/40/76/562924076.db2.gz ZFAKBHPIEAWJLD-FCHUYYIVSA-N 1 1 478.574 2.585 1 0 JFAFMO COc1ccc(-c2nc3cnc(N4CC[NH+](C)CC4)nc3n(CCc3ccccc3)c2=O)cc1 ZINC000004239018 562933006 /nfs/dbraw/zinc/93/30/06/562933006.db2.gz FYMNGHSBEWEEMA-UHFFFAOYSA-N 1 1 456.550 2.857 1 0 JFAFMO COC[C@H]1CCC[N@@H+](Cc2ccc3c(c2)CN(C(=O)c2ccc(OC)nc2OC)CCO3)C1 ZINC000011975682 562958013 /nfs/dbraw/zinc/95/80/13/562958013.db2.gz AZVYFEPLKCWVEM-IBGZPJMESA-N 1 1 455.555 2.992 1 0 JFAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)CCCOCCc1ccccc1)ccc2O ZINC000013524287 562971253 /nfs/dbraw/zinc/97/12/53/562971253.db2.gz VLFPQBYFAZGYSG-UHFFFAOYSA-N 1 1 478.636 2.882 1 0 JFAFMO CCO[C@H]1OC(C(=O)N2CC[NH+](C)CC2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO ZINC000013656843 562981862 /nfs/dbraw/zinc/98/18/62/562981862.db2.gz BAYDSMPXUOLEQV-IPJJNNNSSA-N 1 1 467.404 2.972 3 0 JFAFMO CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3ccc(NS(C)(=O)=O)cc3[nH]2)CC1 ZINC000013827421 562998583 /nfs/dbraw/zinc/99/85/83/562998583.db2.gz MNBKLKMYYXAKHM-UHFFFAOYSA-N 1 1 456.572 2.717 1 0 JFAFMO COC(=O)c1cc2[nH]c(=O)n(CC[N@H+]3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1 ZINC000013863018 563003267 /nfs/dbraw/zinc/00/32/67/563003267.db2.gz RXINGPJCQZSBIJ-XJKSGUPXSA-N 1 1 455.536 2.621 1 0 JFAFMO O[C@H](Cn1cnc2c1ncnc2-n1ccnc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022937580 563019120 /nfs/dbraw/zinc/01/91/20/563019120.db2.gz UEMUCCMRAMIDIS-DEOSSOPVSA-N 1 1 494.603 2.780 1 0 JFAFMO Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc(NS(=O)(=O)c3cnc4ccccc4c3)cc2)cn1 ZINC000026255018 563024579 /nfs/dbraw/zinc/02/45/79/563024579.db2.gz XVHHXHFRYXZSGS-NRFANRHFSA-N 1 1 493.589 2.585 1 0 JFAFMO CCC(=O)N(c1ccccc1)C1(c2nc(C)c(C)s2)CC[NH+](CCn2nnn(CC)c2=O)CC1 ZINC000026571356 563030058 /nfs/dbraw/zinc/03/00/58/563030058.db2.gz QBYNUKOGCRDITQ-UHFFFAOYSA-N 1 1 483.642 2.968 1 0 JFAFMO COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4COc5cccc(C(C)C)c5O4)CC3)nc(N)c2cc1OC ZINC000027651597 563048693 /nfs/dbraw/zinc/04/86/93/563048693.db2.gz HNAMVEMKYOEBPB-JOCHJYFZSA-N 1 1 493.564 2.841 1 0 JFAFMO COc1ccc(CC[N@@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2NC(C)=O)cc1OC ZINC000028008767 563054713 /nfs/dbraw/zinc/05/47/13/563054713.db2.gz CQZCOBTXEGTLGQ-UHFFFAOYSA-N 1 1 465.572 2.587 1 0 JFAFMO O=C1O[C@@H](CO[C@@H]2CNCC[NH2+]2)CN1c1ccc(N2CCN(c3ccccc3Cl)CC2)c(F)c1 ZINC000028351941 563061176 /nfs/dbraw/zinc/06/11/76/563061176.db2.gz XKGXRYUERCGFMQ-WZONZLPQSA-N 1 1 489.979 2.666 1 0 JFAFMO CC[C@@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1OC)c2=O ZINC000028640169 563072203 /nfs/dbraw/zinc/07/22/03/563072203.db2.gz XPYGUHBVZOVKHZ-HXUWFJFHSA-N 1 1 464.566 2.741 1 0 JFAFMO COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCC[N@H+]4CCCC[C@@H]4C)ccc3c2=O)cc1 ZINC000028640757 563072287 /nfs/dbraw/zinc/07/22/87/563072287.db2.gz AJWVSAKDQOWOOW-KRWDZBQOSA-N 1 1 450.539 2.682 1 0 JFAFMO CCN1CC[NH+](CCCCC(=O)N2CCN(CC(=O)Nc3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000028646736 563073430 /nfs/dbraw/zinc/07/34/30/563073430.db2.gz DFZSTNCLMXZSHM-UHFFFAOYSA-N 1 1 483.579 2.596 1 0 JFAFMO Cc1c(C[N@H+](C)C[C@H](O)c2cc[nH]n2)sc2c1n(C)cc(C(=O)NCc1ccc(F)cc1)c2=O ZINC000028822552 563081236 /nfs/dbraw/zinc/08/12/36/563081236.db2.gz QTJSANFXFFHRHB-IBGZPJMESA-N 1 1 483.569 2.866 1 0 JFAFMO Cc1c(C[N@@H+](C)C[C@H](O)c2cc[nH]n2)sc2c1n(C)cc(C(=O)NCc1ccc(F)cc1)c2=O ZINC000028822552 563081237 /nfs/dbraw/zinc/08/12/37/563081237.db2.gz QTJSANFXFFHRHB-IBGZPJMESA-N 1 1 483.569 2.866 1 0 JFAFMO CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCC[N@@H+]1CCNC(=O)CC1)c1ccccc1 ZINC000028951433 563087208 /nfs/dbraw/zinc/08/72/08/563087208.db2.gz SWZQJGBKFZAFAX-JYFHCDHNSA-N 1 1 464.541 2.892 1 0 JFAFMO CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCC[N@H+]1CCNC(=O)CC1)c1ccccc1 ZINC000028951433 563087209 /nfs/dbraw/zinc/08/72/09/563087209.db2.gz SWZQJGBKFZAFAX-JYFHCDHNSA-N 1 1 464.541 2.892 1 0 JFAFMO O=C(Cn1nnc(-c2ccc(C[NH+]3CCOCC3)cc2)n1)Nc1nc(-c2ccccc2)cs1 ZINC000032303476 563109787 /nfs/dbraw/zinc/10/97/87/563109787.db2.gz USRZHDCZTAAHOK-UHFFFAOYSA-N 1 1 461.551 2.935 3 0 JFAFMO C[N@@H+](CCSc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000034334392 563113274 /nfs/dbraw/zinc/11/32/74/563113274.db2.gz HBGFTZBTXOGMFM-UHFFFAOYSA-N 1 1 457.643 2.696 1 0 JFAFMO CCN1C(=O)C[C@]2(CCC[N@H+](C3CCN(C(=O)c4c5ccccc5sc4NC(N)=O)CC3)C2)C1=O ZINC000034946606 563117555 /nfs/dbraw/zinc/11/75/55/563117555.db2.gz IAFFCLRJGRDXQR-VWLOTQADSA-N 1 1 497.621 2.858 1 0 JFAFMO COc1cccc2c1C[C@@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H](O5)C1=O ZINC000036286739 563125456 /nfs/dbraw/zinc/12/54/56/563125456.db2.gz CYGKSTHZZXBEKA-RKROXNPRSA-N 1 1 473.569 2.929 1 0 JFAFMO O=C(NC1CC[NH+](Cc2ccc3c(c2)OCC(=O)N3)CC1)c1cc(=O)c2ccc(F)cc2o1 ZINC000036351912 563127167 /nfs/dbraw/zinc/12/71/67/563127167.db2.gz GBNKLGSNPFCIBJ-UHFFFAOYSA-N 1 1 451.454 2.657 1 0 JFAFMO COc1cccc(C(=O)Nc2ccc(OCC[NH+]3CCN(C(C)=O)CC3)c(-c3ccnn3C)c2)c1 ZINC000038270055 563133672 /nfs/dbraw/zinc/13/36/72/563133672.db2.gz CMBGAERCAUPMJB-UHFFFAOYSA-N 1 1 477.565 2.891 1 0 JFAFMO COc1cc2c(cc1OC)C[N@@H+](CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)[C@H](C)C2 ZINC000038461399 563134677 /nfs/dbraw/zinc/13/46/77/563134677.db2.gz CQSMMVCSCDSVCG-CQSZACIVSA-N 1 1 474.525 2.780 1 0 JFAFMO C[N@@H+](CCOc1ccc(NS(C)(=O)=O)cc1Cl)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000040801783 563148616 /nfs/dbraw/zinc/14/86/16/563148616.db2.gz KHRMIXLPFXRMHD-UHFFFAOYSA-N 1 1 476.020 2.636 1 0 JFAFMO CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41C[N@H+]2CC[C@@]3(C)O)C(=O)Nc1cc2c(cc15)OC(C)(C)C=CO2 ZINC000040866370 563151147 /nfs/dbraw/zinc/15/11/47/563151147.db2.gz NERDPEDPLXOGNU-MAWBUHMLSA-N 1 1 493.604 2.796 1 0 JFAFMO COc1ccc(Nc2ncccc2C(=O)NC[C@@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)cc1 ZINC000040938681 563158592 /nfs/dbraw/zinc/15/85/92/563158592.db2.gz NXQCRWRFDDIBED-OAQYLSRUSA-N 1 1 491.592 2.755 1 0 JFAFMO COc1ccc(Nc2ncccc2C(=O)NC[C@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)cc1 ZINC000040938679 563158598 /nfs/dbraw/zinc/15/85/98/563158598.db2.gz NXQCRWRFDDIBED-NRFANRHFSA-N 1 1 491.592 2.755 1 0 JFAFMO O=C(N[C@@H](Cc1ccccc1)[C@H](O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 ZINC000043120666 563167530 /nfs/dbraw/zinc/16/75/30/563167530.db2.gz UIZNVHAZJLCDDN-IZZNHLLZSA-N 1 1 487.600 2.935 1 0 JFAFMO Nc1nc2c(cnn2CC[NH+]2CCN(c3c(F)cc(F)cc3F)CC2)c2nc(-c3ccco3)nn21 ZINC000052996728 563204904 /nfs/dbraw/zinc/20/49/04/563204904.db2.gz JUBAYSLJFPEAFH-UHFFFAOYSA-N 1 1 483.458 2.556 1 0 JFAFMO CC[C@@H](C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CCC[N@@H+]1C ZINC000014921505 571727831 /nfs/dbraw/zinc/72/78/31/571727831.db2.gz HURFCPCPTXOVJN-IGPBZNLZSA-N 1 1 484.641 2.691 1 0 endogenous,in-man JFAFMO CC[C@@H](C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CCC[N@H+]1C ZINC000014921505 571727834 /nfs/dbraw/zinc/72/78/34/571727834.db2.gz HURFCPCPTXOVJN-IGPBZNLZSA-N 1 1 484.641 2.691 1 0 endogenous,in-man JFAFMO CC[N@H+]1CCC[C@H]1CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004035622 194371664 /nfs/dbraw/zinc/37/16/64/194371664.db2.gz FHIVTPKLSIKCHA-INIZCTEOSA-N 1 1 456.406 2.511 3 0 JFAFMO Cc1ccnc(N2CCC[C@@H](C(=O)NCC[NH+]3CCN(c4cc(Cl)ccc4C)CC3)C2)n1 ZINC000065001348 525667699 /nfs/dbraw/zinc/66/76/99/525667699.db2.gz CGNFJASVCMMZIA-HXUWFJFHSA-N 1 1 457.022 2.902 1 0 JFAFMO CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NC[C@@H]4CC[N@@H+](CC(C)C)C4)c3C2=O)CC1 ZINC000006577582 562937746 /nfs/dbraw/zinc/93/77/46/562937746.db2.gz JKIWFSPGYAUEPD-IBGZPJMESA-N 1 1 470.614 2.971 3 0 JFAFMO CC[N@@H+]([C@@H](CC(=O)[O-])C(=O)N1CCCC[C@@H]1CCOC1CCN(C(N)=[NH2+])CC1)C1CCCCC1 ZINC000013473953 562966543 /nfs/dbraw/zinc/96/65/43/562966543.db2.gz DDBOMQARYBPMBP-IRLDBZIGSA-N 1 1 479.666 2.630 1 0 JFAFMO O=C1CC2(CCCC2)CC(=O)N1CC[C@@H](O)C[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013650173 562981217 /nfs/dbraw/zinc/98/12/17/562981217.db2.gz CDXMFKTZKATLJB-GOSISDBHSA-N 1 1 456.612 2.879 1 0 JFAFMO C[NH+]1CCN(C(=O)C2=C[C@H](c3ccc(Br)cc3)C[C@H](OCCCCO)O2)CC1 ZINC000013656903 562981964 /nfs/dbraw/zinc/98/19/64/562981964.db2.gz OVYFWPQKJLRJHK-FXAWDEMLSA-N 1 1 453.377 2.726 3 0 JFAFMO COc1cnc2sc3c([nH]c(=O)n(CC[N@H+]4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c3=O)c2n1 ZINC000013807915 562995503 /nfs/dbraw/zinc/99/55/03/562995503.db2.gz YUQDZLKVSOMLTN-XJKSGUPXSA-N 1 1 479.562 2.786 1 0 JFAFMO Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5CC[NH+](CCO)CC5)C4=O)cc3)sc2c1 ZINC000022790036 563017227 /nfs/dbraw/zinc/01/72/27/563017227.db2.gz SMSNAXGJBCDNLY-FQEVSTJZSA-N 1 1 450.564 2.514 3 0 JFAFMO COc1cc(COc2c(OC)cc(Cc3c[nH+]c(N)nc3N)cc2OC)cc(OC)c1OC ZINC000028011187 563054778 /nfs/dbraw/zinc/05/47/78/563054778.db2.gz HETTWAYXYADCHJ-UHFFFAOYSA-N 1 1 456.499 2.854 1 0 JFAFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccccc1F)N(C)[C@@H]2c1ccccc1F ZINC000028118274 563056699 /nfs/dbraw/zinc/05/66/99/563056699.db2.gz GUFUGTWQGUXQLU-OUYJLQGDSA-N 1 1 472.488 2.526 1 0 JFAFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccccc1F)N(C)[C@@H]2c1ccccc1F ZINC000028118274 563056700 /nfs/dbraw/zinc/05/67/00/563056700.db2.gz GUFUGTWQGUXQLU-OUYJLQGDSA-N 1 1 472.488 2.526 1 0 JFAFMO COC(=O)NCc1ccc2c(c1)CC[C@@H](C(=O)N(C)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1)O2 ZINC000028529931 563068496 /nfs/dbraw/zinc/06/84/96/563068496.db2.gz PNDTYSVYFUUGGI-ZDXQCDESSA-N 1 1 467.566 2.503 1 0 JFAFMO COc1ccc(C)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CC[N@@H+](C)C4)CC1 ZINC000028530066 563068636 /nfs/dbraw/zinc/06/86/36/563068636.db2.gz PVUPOHSYLLDPPV-UHFFFAOYSA-N 1 1 453.612 2.585 1 0 JFAFMO COc1ccc(C)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CC[N@H+](C)C4)CC1 ZINC000028530066 563068637 /nfs/dbraw/zinc/06/86/37/563068637.db2.gz PVUPOHSYLLDPPV-UHFFFAOYSA-N 1 1 453.612 2.585 1 0 JFAFMO CC[C@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(F)cc1)c2=O ZINC000028639894 563072038 /nfs/dbraw/zinc/07/20/38/563072038.db2.gz SGQUHSDPVZWISJ-FQEVSTJZSA-N 1 1 452.530 2.872 1 0 JFAFMO C[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028640981 563072291 /nfs/dbraw/zinc/07/22/91/563072291.db2.gz PIAFGUKCAQUVQS-KRWDZBQOSA-N 1 1 452.530 2.872 1 0 JFAFMO COc1cc(C[N@H+]2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)ccc1O ZINC000029125899 563095013 /nfs/dbraw/zinc/09/50/13/563095013.db2.gz MLYWTGAAWAAAKB-QGZVFWFLSA-N 1 1 451.445 2.540 1 0 JFAFMO NC(=O)C[N@@H+]1CCCN(c2ncccc2CNc2nncn2-c2cccc(Cl)c2Cl)CC1 ZINC000029126331 563095184 /nfs/dbraw/zinc/09/51/84/563095184.db2.gz DTFRXXKIBRYMQX-UHFFFAOYSA-N 1 1 475.384 2.579 1 0 JFAFMO NC(=O)C[N@H+]1CCCN(c2ncccc2CNc2nncn2-c2cccc(Cl)c2Cl)CC1 ZINC000029126331 563095185 /nfs/dbraw/zinc/09/51/85/563095185.db2.gz DTFRXXKIBRYMQX-UHFFFAOYSA-N 1 1 475.384 2.579 1 0 JFAFMO COC(=O)[C@@]12CCC[N@H+]1[C@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386508 563128805 /nfs/dbraw/zinc/12/88/05/563128805.db2.gz SZRRSTOJNGWWTG-HULNYRCFSA-N 1 1 452.482 2.795 3 0 JFAFMO COc1ccc2nccc([C@@H](O)CN3CC[C@@H]([NH2+]Cc4cnc5c(c4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000038390802 563134242 /nfs/dbraw/zinc/13/42/42/563134242.db2.gz APOCZZJMKPPBAE-WPYKKVEZSA-N 1 1 497.596 2.918 1 0 JFAFMO COc1ccc2nccc([C@@H](O)C[N@@H+]3CC[C@@H](NCc4cnc5c(c4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000038390802 563134244 /nfs/dbraw/zinc/13/42/44/563134244.db2.gz APOCZZJMKPPBAE-WPYKKVEZSA-N 1 1 497.596 2.918 1 0 JFAFMO COc1ccc2nccc([C@@H](O)C[N@H+]3CC[C@@H](NCc4cnc5c(c4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000038390802 563134245 /nfs/dbraw/zinc/13/42/45/563134245.db2.gz APOCZZJMKPPBAE-WPYKKVEZSA-N 1 1 497.596 2.918 1 0 JFAFMO C[N@@H+](CCCCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000040639244 563147156 /nfs/dbraw/zinc/14/71/56/563147156.db2.gz MRYJYNVGZCHQRC-UHFFFAOYSA-N 1 1 469.629 2.763 1 0 JFAFMO COc1cc2c(cc1Nc1nc3[nH]ccc3c(Nc3ccoc3C(N)=O)n1)N(C(=O)C[NH+](C)C)CC2 ZINC000040846654 563149280 /nfs/dbraw/zinc/14/92/80/563149280.db2.gz CPFRXSGEPFEUFG-UHFFFAOYSA-N 1 1 490.524 2.596 1 0 JFAFMO COc1ccccc1Oc1ncccc1C(=O)NC[C@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000040938461 563158527 /nfs/dbraw/zinc/15/85/27/563158527.db2.gz ZMTWTVDZCXMHEU-FQEVSTJZSA-N 1 1 492.576 2.804 1 0 JFAFMO CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(N)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000040940197 563158888 /nfs/dbraw/zinc/15/88/88/563158888.db2.gz BDZHHWFINPYLCY-RKFFDCEFSA-N 1 1 475.589 2.966 1 0 JFAFMO O=C(c1cc2cc(C(=O)N3CC[NH+](C4CCC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1 ZINC000040975346 563161867 /nfs/dbraw/zinc/16/18/67/563161867.db2.gz JYHISTRLDOWQMN-UHFFFAOYSA-N 1 1 478.515 2.986 1 0 JFAFMO CNC(=O)c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@H+](C3CCC3)CC2)cc1 ZINC000058581559 563207734 /nfs/dbraw/zinc/20/77/34/563207734.db2.gz JJDRNYKHCUPAGX-XMMPIXPASA-N 1 1 459.598 2.731 1 0 JFAFMO O=C(Cn1c(=O)c2cc(OCCC[NH+]3CCOCC3)ccc2nc1-c1ccccc1)NCC1CC1 ZINC000058583820 563207923 /nfs/dbraw/zinc/20/79/23/563207923.db2.gz VEDIIFYRKAULFT-UHFFFAOYSA-N 1 1 476.577 2.691 1 0 JFAFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(F)cc1)N(C)[C@H]2c1ccc(F)cc1 ZINC000058655404 563208609 /nfs/dbraw/zinc/20/86/09/563208609.db2.gz ZEWPCTBEIMKDSX-OTLGMJNYSA-N 1 1 472.488 2.526 1 0 JFAFMO Nc1[nH+]cnc2c1ccn2[C@H]1CN(Cc2ccc3c(c2)OCO3)C[C@@H](COC(=O)c2ccccc2)O1 ZINC000061895988 563209777 /nfs/dbraw/zinc/20/97/77/563209777.db2.gz QIMFXAQMPHZUSE-WMZHIEFXSA-N 1 1 487.516 2.999 3 0 JFAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 ZINC000012466149 521637590 /nfs/dbraw/zinc/63/75/90/521637590.db2.gz QVSKVHWIRBPLKY-MQNAVGNWSA-N 1 1 452.555 2.610 3 0 JFAFMO O=C1C[C@H](N2CCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH+]3CCCCCC3)C2=O)cc1 ZINC000000688195 562918951 /nfs/dbraw/zinc/91/89/51/562918951.db2.gz MLXTWVYNBMZACR-VXKWHMMOSA-N 1 1 466.582 2.702 1 0 JFAFMO COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(N4CC[NH+](C)CC4)nc32)cc1 ZINC000004238916 562932969 /nfs/dbraw/zinc/93/29/69/562932969.db2.gz FSMOIIGKCYDLGU-UHFFFAOYSA-N 1 1 456.550 2.721 1 0 JFAFMO COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N4CC[NH+](C)CC4)nc32)c1 ZINC000004238942 562933017 /nfs/dbraw/zinc/93/30/17/562933017.db2.gz HDFKNFUKPSYIGP-UHFFFAOYSA-N 1 1 470.577 2.780 1 0 JFAFMO Cn1c2cccc(C(N)=O)c2c2ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c21 ZINC000013559665 562974923 /nfs/dbraw/zinc/97/49/23/562974923.db2.gz RDMBCGVGRBUTKT-UHFFFAOYSA-N 1 1 450.493 2.863 1 0 JFAFMO Nc1nc(N2CC[N@H+]3C[C@H](COc4ccc5ccccc5n4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585838 562976444 /nfs/dbraw/zinc/97/64/44/562976444.db2.gz KZEPGKSOBQLTNB-MJGOQNOKSA-N 1 1 497.563 2.889 1 0 JFAFMO CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC[NH+]1CCOCC1)CCCC3)C(=O)N2 ZINC000013588485 562977634 /nfs/dbraw/zinc/97/76/34/562977634.db2.gz UQIPWVWRJALLFY-PGMHBOJBSA-N 1 1 484.622 2.559 1 0 JFAFMO C[NH+]1CCN(C(=O)C2=C[C@@H](c3ccc4c(c3)OCO4)C[C@@H](OCc3ccc(CO)cc3)O2)CC1 ZINC000013656877 562981958 /nfs/dbraw/zinc/98/19/58/562981958.db2.gz YVHNZEVQEZCTSX-BWKNWUBXSA-N 1 1 466.534 2.612 3 0 JFAFMO Cn1c(=O)nc2[nH]c3ccc(OCCCC(=O)N4CC[NH+](Cc5ccccc5)CC4)cc3cc1-2 ZINC000013725915 562984773 /nfs/dbraw/zinc/98/47/73/562984773.db2.gz RQURNZJMTHLJDK-UHFFFAOYSA-N 1 1 459.550 2.918 1 0 JFAFMO COc1ccccc1OC(C)(C)C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3[nH+]2)CC1 ZINC000013782856 562992697 /nfs/dbraw/zinc/99/26/97/562992697.db2.gz NWZXZNWTMRLUCS-UHFFFAOYSA-N 1 1 481.553 2.744 1 0 JFAFMO CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013827425 562998673 /nfs/dbraw/zinc/99/86/73/562998673.db2.gz NKQOPJRPIQXYNT-UHFFFAOYSA-N 1 1 470.599 2.741 1 0 JFAFMO COC(=O)/C=C1\CC[N@H+](C[C@H]2CN(C(=O)OC)CCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013832130 562999650 /nfs/dbraw/zinc/99/96/50/562999650.db2.gz CCBLOJDTYGWQLE-YTBHAWNYSA-N 1 1 484.380 2.620 1 0 JFAFMO COC(=O)/C=C1\CC[N@@H+](C[C@H]2CN(C(=O)OC)CCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013832130 562999651 /nfs/dbraw/zinc/99/96/51/562999651.db2.gz CCBLOJDTYGWQLE-YTBHAWNYSA-N 1 1 484.380 2.620 1 0 JFAFMO CN(C(=O)c1cc(-c2ccc3c(c2)OCO3)c[nH]c1=O)c1ccc(C[NH+]2CCN(C)CC2)cc1 ZINC000022935303 563018886 /nfs/dbraw/zinc/01/88/86/563018886.db2.gz CIODCVKOSCDFBC-UHFFFAOYSA-N 1 1 460.534 2.795 1 0 JFAFMO Cn1cc(-c2ccc3c(c2)OCO3)cc(C(=O)Nc2ccc(C[NH+]3CCN(C)CC3)cc2)c1=O ZINC000022935323 563018947 /nfs/dbraw/zinc/01/89/47/563018947.db2.gz PPPDWCALQMZQPR-UHFFFAOYSA-N 1 1 460.534 2.781 1 0 JFAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)N(C)Cc2ccccc2)C1C(=O)OCC ZINC000025356017 563020431 /nfs/dbraw/zinc/02/04/31/563020431.db2.gz ONNBDGBTUNIMGG-OBVHCKHUSA-N 1 1 458.511 2.922 1 0 JFAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)C1C(=O)OCC ZINC000025386648 563020460 /nfs/dbraw/zinc/02/04/60/563020460.db2.gz RGAYQALDEQDIIW-OBVHCKHUSA-N 1 1 487.509 2.861 1 0 JFAFMO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCn2c(SC)ncc(C)c2=O)CC1 ZINC000027899385 563053193 /nfs/dbraw/zinc/05/31/93/563053193.db2.gz BGYDDCNVCHFMOE-UHFFFAOYSA-N 1 1 472.611 2.724 1 0 JFAFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc(F)cc1)N(C)[C@@H]2c1ccc(F)cc1 ZINC000028105810 563056219 /nfs/dbraw/zinc/05/62/19/563056219.db2.gz ZEWPCTBEIMKDSX-OUYJLQGDSA-N 1 1 472.488 2.526 1 0 JFAFMO CC(C)C[C@H](NC(=O)c1ccncc1)C(=O)N[C@H]1CCN(Cc2ccc(OCCC[NH+](C)C)cc2)C1 ZINC000028474086 563065718 /nfs/dbraw/zinc/06/57/18/563065718.db2.gz VFEIILTWNXAIFK-AHWVRZQESA-N 1 1 495.668 2.947 1 0 JFAFMO C[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O ZINC000028640761 563072316 /nfs/dbraw/zinc/07/23/16/563072316.db2.gz GEASLMZITZOMJQ-QGZVFWFLSA-N 1 1 452.530 2.872 1 0 JFAFMO 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