smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CC[N@H+]1Cc2c3c(ccc2I)[nH]c(=O)n3C[C@@H]1C ZINC000006495328 204181991 /nfs/dbraw/zinc/18/19/91/204181991.db2.gz HJJDAPOEFQATIV-NSHDSACASA-N 1 2 397.260 3.105 1 0 GGAFLO CC(C)=CC[N@@H+]1Cc2c3c(ccc2I)[nH]c(=O)n3C[C@@H]1C ZINC000006495328 204181995 /nfs/dbraw/zinc/18/19/95/204181995.db2.gz HJJDAPOEFQATIV-NSHDSACASA-N 1 2 397.260 3.105 1 0 GGAFLO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NC1CCOCC1 ZINC000039355537 205040724 /nfs/dbraw/zinc/04/07/24/205040724.db2.gz HPUDIOJTDXIXJO-OAQYLSRUSA-N 1 2 384.451 3.057 1 0 GGAFLO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NC1CCOCC1 ZINC000039355537 205040728 /nfs/dbraw/zinc/04/07/28/205040728.db2.gz HPUDIOJTDXIXJO-OAQYLSRUSA-N 1 2 384.451 3.057 1 0 GGAFLO O=C(C[NH+]1CCC(c2cccc[n+]2[O-])CC1)Nc1cccc(Cl)c1Cl ZINC000038149993 205035701 /nfs/dbraw/zinc/03/57/01/205035701.db2.gz OCXMODMOCLTXOM-UHFFFAOYSA-N 1 2 380.275 3.445 1 0 GGAFLO FC(F)(F)c1ccc2[nH]c(N3CCN(c4ncncc4Cl)CC3)[nH+]c2c1 ZINC000038157620 205036410 /nfs/dbraw/zinc/03/64/10/205036410.db2.gz RAIKWNSIBLSTAE-UHFFFAOYSA-N 1 2 382.777 3.352 1 0 GGAFLO CCn1cc(C2=[NH+][C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)ccc1=O ZINC000038626592 205037100 /nfs/dbraw/zinc/03/71/00/205037100.db2.gz AGILSCYONDSASQ-FPTDNZKUSA-N 1 2 394.425 3.224 1 0 GGAFLO CC(C)(C)Cc1[nH+]c2c(n1CC1CC1)CCN(S(=O)(=O)c1cccnc1)C2 ZINC000043073905 205081455 /nfs/dbraw/zinc/08/14/55/205081455.db2.gz UJBWJNIDWMLPBD-UHFFFAOYSA-N 1 2 388.537 3.024 1 0 GGAFLO O=S(=O)(Oc1ccc(Cn2cc[nH+]c2)cc1)c1ccc(Br)cc1 ZINC000043470276 205084164 /nfs/dbraw/zinc/08/41/64/205084164.db2.gz FFGXQTLGFCKYSK-UHFFFAOYSA-N 1 2 393.262 3.462 1 0 GGAFLO CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1c[nH+]c(N(C)C)cc1C ZINC000045316654 205094778 /nfs/dbraw/zinc/09/47/78/205094778.db2.gz QOIPROZKQKARQO-UHFFFAOYSA-N 1 2 397.527 3.065 1 0 GGAFLO Cc1nonc1C(=O)N[C@@H]1CCCc2c1cnn2-c1ccc([NH2+]C(C)C)cc1 ZINC000045334590 205095345 /nfs/dbraw/zinc/09/53/45/205095345.db2.gz LMBAOVZSTQPJJK-QGZVFWFLSA-N 1 2 380.452 3.191 1 0 GGAFLO CC(=O)Nc1ccc([C@H]2[NH2+][C@H](C(=O)NC3C4CC5CC(C4)CC3C5)CS2)cc1 ZINC000045370517 205095355 /nfs/dbraw/zinc/09/53/55/205095355.db2.gz JDLWMBRMBRYZKX-FPEHTDJOSA-N 1 2 399.560 3.290 1 0 GGAFLO CC(=O)NCC[NH2+][C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 ZINC000040812599 205072538 /nfs/dbraw/zinc/07/25/38/205072538.db2.gz LRTOUALKQIJUHI-RUZDIDTESA-N 1 2 399.494 3.269 1 0 GGAFLO O=C(C[N@@H+]1CCCN(Cc2nc3ccccc3[nH]2)CC1)Nc1ccc(Cl)cc1 ZINC000049088175 205126036 /nfs/dbraw/zinc/12/60/36/205126036.db2.gz YPHVDEBUZZGZRA-UHFFFAOYSA-N 1 2 397.910 3.363 1 0 GGAFLO O=C(C[N@H+]1CCCN(Cc2nc3ccccc3[nH]2)CC1)Nc1ccc(Cl)cc1 ZINC000049088175 205126041 /nfs/dbraw/zinc/12/60/41/205126041.db2.gz YPHVDEBUZZGZRA-UHFFFAOYSA-N 1 2 397.910 3.363 1 0 GGAFLO O=C(CN1CCC[N@H+](Cc2nc3ccccc3[nH]2)CC1)Nc1ccc(Cl)cc1 ZINC000049088175 205126047 /nfs/dbraw/zinc/12/60/47/205126047.db2.gz YPHVDEBUZZGZRA-UHFFFAOYSA-N 1 2 397.910 3.363 1 0 GGAFLO O=C(CN1CCC[N@@H+](Cc2nc3ccccc3[nH]2)CC1)Nc1ccc(Cl)cc1 ZINC000049088175 205126051 /nfs/dbraw/zinc/12/60/51/205126051.db2.gz YPHVDEBUZZGZRA-UHFFFAOYSA-N 1 2 397.910 3.363 1 0 GGAFLO CC(C)(O)[C@H]1C[C@H](Nc2nc(-c3cc(F)ccc3O)nc3ccccc32)C[NH2+]1 ZINC000059288678 205177861 /nfs/dbraw/zinc/17/78/61/205177861.db2.gz KAKIGTDFJXYOTB-SCLBCKFNSA-N 1 2 382.439 3.055 1 0 GGAFLO OC1CC[NH+]([C@@H](c2nnnn2C2CCCCC2)c2ccc3ncccc3c2)CC1 ZINC000059784906 205179439 /nfs/dbraw/zinc/17/94/39/205179439.db2.gz ZVBSOIFLNCLOQY-OAQYLSRUSA-N 1 2 392.507 3.273 3 0 GGAFLO Nc1nc(N)c2cc(S(=O)(=O)c3cccc(-c4ccccc4)c3)ccc2[nH+]1 ZINC000059720535 205180737 /nfs/dbraw/zinc/18/07/37/205180737.db2.gz JUXNXVNTBUWZJH-UHFFFAOYSA-N 1 2 376.441 3.294 1 0 GGAFLO COCOc1cc(-c2nn(C(C)C)c3nc[nH+]c(N)c23)ccc1Br ZINC000064516824 205191116 /nfs/dbraw/zinc/19/11/16/205191116.db2.gz JSGRAJRLMWHOTJ-UHFFFAOYSA-N 1 2 392.257 3.402 1 0 GGAFLO C[NH+](C)CCS(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1 ZINC000072107925 205303054 /nfs/dbraw/zinc/30/30/54/205303054.db2.gz GAMNFTRTAYVVKL-UHFFFAOYSA-N 1 2 377.554 3.370 1 0 GGAFLO C[C@@]1(c2ccccc2)CC(=O)N(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)C1=O ZINC000096921997 136187865 /nfs/dbraw/zinc/18/78/65/136187865.db2.gz KRHKLCHAQOPRLP-QFIPXVFZSA-N 1 2 397.906 3.136 1 0 GGAFLO CCC(=O)c1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccccc2C)CC1 ZINC000096941804 136187941 /nfs/dbraw/zinc/18/79/41/136187941.db2.gz YOPAJCGNCYGJON-LJQANCHMSA-N 1 2 382.504 3.150 1 0 GGAFLO O=C(Nc1cccnn1)N1CCN(c2cc(-c3ccc(F)cc3F)cc[nH+]2)CC1 ZINC000103267361 136191046 /nfs/dbraw/zinc/19/10/46/136191046.db2.gz KBNXOJQSWKFIGN-UHFFFAOYSA-N 1 2 396.401 3.171 1 0 GGAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NCc4ccccn4)cc[nH]c3=O)[nH]c21 ZINC000016052301 581091408 /nfs/dbraw/zinc/09/14/08/581091408.db2.gz GLTRPHMPCVLOJS-UHFFFAOYSA-N 1 2 397.442 3.419 1 0 in-vivo GGAFLO O=c1c(-c2cccc(F)c2)c(-c2ccccc2)cnn1CC[NH+]1CCOCC1 ZINC000031571553 206303339 /nfs/dbraw/zinc/30/33/39/206303339.db2.gz VWAAUHLNJPQXOB-UHFFFAOYSA-N 1 2 379.435 3.049 3 0 in-vitro GGAFLO COc1ccc(C(=O)c2c3ccccc3n3c2C[C@@H]([NH+]2CCOCC2)C3)cc1 ZINC000013447485 206975003 /nfs/dbraw/zinc/97/50/03/206975003.db2.gz XZAHMWRMOCOQHB-QGZVFWFLSA-N 1 2 376.456 3.138 1 0 GGAFLO O=C1Nc2ccccc2C2=NC[C@@H](C[NH+]3CCN(c4ccccc4Cl)CC3)N21 ZINC000013832333 207001976 /nfs/dbraw/zinc/00/19/76/207001976.db2.gz PPBJEYHYARRYRS-HNNXBMFYSA-N 1 2 395.894 3.139 1 0 GGAFLO Cc1ccc(CN2CC[NH+]([C@H]3CCc4cccc5c4N(CC5)C3=O)CC2)cc1 ZINC000022927103 207265440 /nfs/dbraw/zinc/26/54/40/207265440.db2.gz VKKGUQYWMBPDPR-QFIPXVFZSA-N 1 2 375.516 3.017 1 0 GGAFLO CC[N@@H+]1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Br)c1OC ZINC000027759824 207330791 /nfs/dbraw/zinc/33/07/91/207330791.db2.gz IPPNEMDTPYLJSE-VIFPVBQESA-N 1 2 391.693 3.031 1 0 GGAFLO CC[N@H+]1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Br)c1OC ZINC000027759824 207330794 /nfs/dbraw/zinc/33/07/94/207330794.db2.gz IPPNEMDTPYLJSE-VIFPVBQESA-N 1 2 391.693 3.031 1 0 GGAFLO COc1ccc(F)cc1C(C)(C)C[C@](O)(C[NH+]1CCOCC1)C(F)(F)F ZINC000028604520 207344716 /nfs/dbraw/zinc/34/47/16/207344716.db2.gz LMCRUPDOMZRUSW-KRWDZBQOSA-N 1 2 379.394 3.128 1 0 GGAFLO O=C(C[NH+]1CCC(c2cccc[n+]2[O-])CC1)Nc1cc(Cl)cc(Cl)c1 ZINC000028604401 207345004 /nfs/dbraw/zinc/34/50/04/207345004.db2.gz IBDHPBPCEWJPJT-UHFFFAOYSA-N 1 2 380.275 3.445 1 0 GGAFLO Cc1[nH+]c(C)n(-c2cc(C)c3[nH]c(=O)ccc3c2)c1I ZINC000029323065 207360349 /nfs/dbraw/zinc/36/03/49/207360349.db2.gz MJZOBVRVLDRLRV-UHFFFAOYSA-N 1 2 379.201 3.244 1 0 GGAFLO Nc1nc(N)c2c(Cl)c(S(=O)(=O)Cc3ccc(Cl)cc3)ccc2[nH+]1 ZINC000032152740 207394008 /nfs/dbraw/zinc/39/40/08/207394008.db2.gz FEGZRGCPFSFXKD-UHFFFAOYSA-N 1 2 383.260 3.075 1 0 GGAFLO CCOC(=O)C1=C(c2ccc3c(c2)OCO3)Nc2cccc(OC)c2[C@H]1[NH2+]C ZINC000084466037 208090278 /nfs/dbraw/zinc/09/02/78/208090278.db2.gz FMIRDZMWYKMUAM-HXUWFJFHSA-N 1 2 382.416 3.084 1 0 GGAFLO COc1c(Cl)cc(Cl)c(O)c1C(=O)NC[C@@H]1CCC[N@@H+]1CCC[18F] ZINC000101442774 208394121 /nfs/dbraw/zinc/39/41/21/208394121.db2.gz LCYSGPSKMAMCSO-AADSUZOKSA-N 1 2 378.262 3.261 1 0 GGAFLO CC[NH+]1CCN(C(=O)c2sc3ncnc(N4CCCC[C@@H]4C)c3c2C)CC1 ZINC000058176048 136154841 /nfs/dbraw/zinc/15/48/41/136154841.db2.gz QELIQWUAUMHWOF-AWEZNQCLSA-N 1 2 387.553 3.156 1 0 GGAFLO C[NH+]1CCN(c2cc3nc(-c4ccccc4)nn(-c4ccccc4)c-3cc2=O)CC1 ZINC000095580520 136182183 /nfs/dbraw/zinc/18/21/83/136182183.db2.gz RYVLMXMPSYZJNJ-UHFFFAOYSA-N 1 2 397.482 3.151 1 0 GGAFLO COc1cc(OC)c2c(=O)cc(C[NH+]3CCN(c4ccccc4)CC3)oc2c1 ZINC000095572530 136182264 /nfs/dbraw/zinc/18/22/64/136182264.db2.gz NNBJNYBKJKVMMM-UHFFFAOYSA-N 1 2 380.444 3.132 1 0 GGAFLO C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)NC(=[NH2+])OCC1(F)F ZINC000095605635 222359992 /nfs/dbraw/zinc/35/99/92/222359992.db2.gz FQQAQHRJTBVECP-MRXNPFEDSA-N 1 2 398.772 3.322 1 0 GGAFLO CSc1c(Cl)nc(NCCc2ccccc2)nc1N1CC[NH+](C)CC1 ZINC000029231486 581096227 /nfs/dbraw/zinc/09/62/27/581096227.db2.gz RUPVCEYRLQHAJT-UHFFFAOYSA-N 1 2 377.945 3.258 1 0 GGAFLO COc1cc2c(cc1O)[C@H]1O[C@H](OC)c3c4c(ccc3[C@@H]1[N@H+](C)CC2)OCO4 ZINC000015257582 571737782 /nfs/dbraw/zinc/73/77/82/571737782.db2.gz NRJVOXUCVMTVSZ-ZVDOUQERSA-N 1 2 385.416 3.075 1 0 endogenous,in-man GGAFLO COc1cc2c(cc1O)[C@H]1O[C@H](OC)c3c4c(ccc3[C@@H]1[N@@H+](C)CC2)OCO4 ZINC000015257582 571737786 /nfs/dbraw/zinc/73/77/86/571737786.db2.gz NRJVOXUCVMTVSZ-ZVDOUQERSA-N 1 2 385.416 3.075 1 0 endogenous,in-man GGAFLO COc1cc2[nH+]cn(-c3cc(OCc4ccoc4)c(C(N)=O)s3)c2cc1OC ZINC000040919099 581099462 /nfs/dbraw/zinc/09/94/62/581099462.db2.gz MTTPHACIXDOJGQ-UHFFFAOYSA-N 1 2 399.428 3.375 1 0 GGAFLO COc1ccc(OC)c(Nc2ncc3c(n2)CC[N@@H+](Cc2ccccn2)C3)c1 ZINC000015779113 210169117 /nfs/dbraw/zinc/16/91/17/210169117.db2.gz MXIJUWDBVDCFMJ-UHFFFAOYSA-N 1 2 377.448 3.191 1 0 GGAFLO COc1ccc(OC)c(Nc2ncc3c(n2)CC[N@H+](Cc2ccccn2)C3)c1 ZINC000015779113 210169120 /nfs/dbraw/zinc/16/91/20/210169120.db2.gz MXIJUWDBVDCFMJ-UHFFFAOYSA-N 1 2 377.448 3.191 1 0 GGAFLO O=C1Nc2ccccc2C2=NC[C@H](C[NH+]3CCN(c4ccccc4Cl)CC3)N21 ZINC000013832334 210093747 /nfs/dbraw/zinc/09/37/47/210093747.db2.gz PPBJEYHYARRYRS-OAHLLOKOSA-N 1 2 395.894 3.139 1 0 GGAFLO COc1cccc2c1CCC[C@@H]2NC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000013757361 210087763 /nfs/dbraw/zinc/08/77/63/210087763.db2.gz ZFSPQLXKVJSAMN-NRFANRHFSA-N 1 2 379.504 3.011 1 0 GGAFLO O=c1oc2cc(NCC[NH+]3CCOCC3)ccc2cc1-c1nc2ccccc2[nH]1 ZINC000096907918 211350509 /nfs/dbraw/zinc/35/05/09/211350509.db2.gz CHDFJKZCBJXMLX-UHFFFAOYSA-N 1 2 390.443 3.080 1 0 GGAFLO O=C(C[NH+]1CCCCC1)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2 ZINC000095558438 211277608 /nfs/dbraw/zinc/27/76/08/211277608.db2.gz RLOOCWASJIUZMT-UHFFFAOYSA-N 1 2 397.491 3.142 1 0 GGAFLO COc1nc(C(=O)N[C@H]2COc3ccc(Cl)cc32)ccc1-n1c[nH+]c(C)c1 ZINC000084635622 211172608 /nfs/dbraw/zinc/17/26/08/211172608.db2.gz ULWIDIKHUWVVDD-HNNXBMFYSA-N 1 2 384.823 3.101 1 0 GGAFLO CCOC(=O)C1=C(c2ccc3c(c2)OCO3)Nc2cccc(OC)c2[C@@H]1[NH2+]C ZINC000084466036 211169133 /nfs/dbraw/zinc/16/91/33/211169133.db2.gz FMIRDZMWYKMUAM-FQEVSTJZSA-N 1 2 382.416 3.084 1 0 GGAFLO COc1ccc2c(c1)COCc1nnc(C3CCN(c4cccc[nH+]4)CC3)n1-2 ZINC000072123449 211072058 /nfs/dbraw/zinc/07/20/58/211072058.db2.gz GETBWECATPKZGG-UHFFFAOYSA-N 1 2 377.448 3.085 1 0 GGAFLO CC(C)C[C@](O)(C(=O)CN1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000022940488 210431005 /nfs/dbraw/zinc/43/10/05/210431005.db2.gz BXPZZRSJZXTCIG-XMMPIXPASA-N 1 2 380.532 3.307 1 0 GGAFLO Cc1nc2cc(C(=O)NCC[NH+]3CCOCC3)ccc2n1-c1cc(C)cc(C)c1 ZINC000020677440 210355247 /nfs/dbraw/zinc/35/52/47/210355247.db2.gz MGCDSQCVJMOPRZ-UHFFFAOYSA-N 1 2 392.503 3.013 1 0 GGAFLO CCN1c2ccccc2C[C@H]([NH+]2CCN(Cc3ccc(Cl)cc3)CC2)C1=O ZINC000096299799 136186198 /nfs/dbraw/zinc/18/61/98/136186198.db2.gz BZWQAKCTTBOIKJ-NRFANRHFSA-N 1 2 383.923 3.435 1 0 GGAFLO CCN1c2ccccc2C[C@H](N2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1=O ZINC000096299799 136186199 /nfs/dbraw/zinc/18/61/99/136186199.db2.gz BZWQAKCTTBOIKJ-NRFANRHFSA-N 1 2 383.923 3.435 1 0 GGAFLO CC(C)CC(=O)NC1CC[NH+]([C@H](c2cnccn2)c2ccc(F)cc2F)CC1 ZINC000072101483 222206281 /nfs/dbraw/zinc/20/62/81/222206281.db2.gz VYHZJHFCHCIOOQ-NRFANRHFSA-N 1 2 388.462 3.471 1 0 GGAFLO COc1cc2c(cc1O)[C@@H]1O[C@@H](OC)c3c4c(ccc3[C@@H]1[N@H+](C)CC2)OCO4 ZINC000015257574 571737798 /nfs/dbraw/zinc/73/77/98/571737798.db2.gz NRJVOXUCVMTVSZ-IRFCIJBXSA-N 1 2 385.416 3.075 1 0 endogenous,in-man GGAFLO COc1cc2c(cc1O)[C@@H]1O[C@@H](OC)c3c4c(ccc3[C@@H]1[N@@H+](C)CC2)OCO4 ZINC000015257574 571737802 /nfs/dbraw/zinc/73/78/02/571737802.db2.gz NRJVOXUCVMTVSZ-IRFCIJBXSA-N 1 2 385.416 3.075 1 0 endogenous,in-man GGAFLO COc1cc2c(cc1O)[C@H]1O[C@@H](OC)c3c4c(ccc3[C@@H]1[N@H+](C)CC2)OCO4 ZINC000015257580 571737968 /nfs/dbraw/zinc/73/79/68/571737968.db2.gz NRJVOXUCVMTVSZ-QKNQBKEWSA-N 1 2 385.416 3.075 1 0 endogenous,in-man GGAFLO COc1cc2c(cc1O)[C@H]1O[C@@H](OC)c3c4c(ccc3[C@@H]1[N@@H+](C)CC2)OCO4 ZINC000015257580 571737972 /nfs/dbraw/zinc/73/79/72/571737972.db2.gz NRJVOXUCVMTVSZ-QKNQBKEWSA-N 1 2 385.416 3.075 1 0 endogenous,in-man GGAFLO CC(C)N(Cc1[nH+]ccn1C)C(=O)CCc1nnc(CCCc2ccccc2)o1 ZINC000011663409 221119811 /nfs/dbraw/zinc/11/98/11/221119811.db2.gz QADANRQWGFFNHQ-UHFFFAOYSA-N 1 2 395.507 3.348 3 0 GGAFLO C[NH+]1CCC(c2c[nH]c3ccc(NS(=O)(=O)c4ccc(F)cc4)nc32)CC1 ZINC000013523759 221270708 /nfs/dbraw/zinc/27/07/08/221270708.db2.gz MIOFBYAUBLTWKU-UHFFFAOYSA-N 1 2 388.468 3.312 1 0 GGAFLO O=C1CC2(CCCC2)CC(=O)N1CC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000013560110 221272562 /nfs/dbraw/zinc/27/25/62/221272562.db2.gz DABSIMIABRDOKT-UHFFFAOYSA-N 1 2 389.927 3.171 1 0 GGAFLO COc1ccc(Nc2ncc3c(n2)CC[N@@H+](Cc2ccccn2)C3)c(OC)c1 ZINC000015778979 221344874 /nfs/dbraw/zinc/34/48/74/221344874.db2.gz OXFKVYPFEWBPNQ-UHFFFAOYSA-N 1 2 377.448 3.191 1 0 GGAFLO COc1ccc(Nc2ncc3c(n2)CC[N@H+](Cc2ccccn2)C3)c(OC)c1 ZINC000015778979 221344877 /nfs/dbraw/zinc/34/48/77/221344877.db2.gz OXFKVYPFEWBPNQ-UHFFFAOYSA-N 1 2 377.448 3.191 1 0 GGAFLO Nc1[nH]nc2nc(N3CCCCC3)c3c(c12)CC[N@H+](CCc1ccccc1)C3 ZINC000084466209 136174915 /nfs/dbraw/zinc/17/49/15/136174915.db2.gz SQJZPVCNOWLFPM-UHFFFAOYSA-N 1 2 376.508 3.131 1 0 GGAFLO Nc1[nH]nc2nc(N3CCCCC3)c3c(c12)CC[N@@H+](CCc1ccccc1)C3 ZINC000084466209 136174916 /nfs/dbraw/zinc/17/49/16/136174916.db2.gz SQJZPVCNOWLFPM-UHFFFAOYSA-N 1 2 376.508 3.131 1 0 GGAFLO Cc1cn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)c[nH+]1 ZINC000103241869 136191001 /nfs/dbraw/zinc/19/10/01/136191001.db2.gz IPTWJKSNCXVPQK-UHFFFAOYSA-N 1 2 378.455 3.141 1 0 GGAFLO COc1ccc([C@H]2CC(c3ccc4c(c3)OCO4)=Nc3c(N)[nH+]cnc3N2)cc1 ZINC000042878026 221945355 /nfs/dbraw/zinc/94/53/55/221945355.db2.gz UVMUOJRRNRWFSH-OAHLLOKOSA-N 1 2 389.415 3.474 1 0 GGAFLO C[C@@H](c1ccc(Cl)cc1)N1Cc2c[nH+]cn2[C@@H](CC2(C)COC2)S1(=O)=O ZINC000058502227 222054042 /nfs/dbraw/zinc/05/40/42/222054042.db2.gz GVZKXJCNQYYFST-SUMWQHHRSA-N 1 2 395.912 3.368 1 0 GGAFLO C[C@@H](c1ccc(Cl)cc1)N1Cc2c[nH+]cn2[C@@H](CC(C)(C)O)S1(=O)=O ZINC000058631231 222054229 /nfs/dbraw/zinc/05/42/29/222054229.db2.gz FPYFDKXCMNWPRU-BLLLJJGKSA-N 1 2 383.901 3.103 1 0 GGAFLO O=C1c2cccc3c(Br)ccc(c32)C(=O)N1CCCn1cc[nH+]c1 ZINC000072110165 222206244 /nfs/dbraw/zinc/20/62/44/222206244.db2.gz BVXLTYIXZVPJAA-UHFFFAOYSA-N 1 2 384.233 3.485 1 0 GGAFLO CC(C)(CO)c1ccc(C(=O)Nc2cn3cc(-n4cc[nH+]c4)ccc3n2)cc1 ZINC000095563072 222356494 /nfs/dbraw/zinc/35/64/94/222356494.db2.gz TWTWHRSEPRILHV-UHFFFAOYSA-N 1 2 375.432 3.042 1 0 GGAFLO CC(C)(C)n1nnnc1[C@H](C1CC1)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095601361 222358213 /nfs/dbraw/zinc/35/82/13/222358213.db2.gz ZGGVTJFVCPXJFL-SFHVURJKSA-N 1 2 395.511 3.272 3 0 GGAFLO CC(=O)c1cc(C)ccc1OC[C@H](O)C[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000096941809 534818717 /nfs/dbraw/zinc/81/87/17/534818717.db2.gz AFWCFKJAWQPAOA-OAQYLSRUSA-N 1 2 396.531 3.376 1 0 GGAFLO CC[C@@H]1Nc2[nH+]cnc(N3CCCCC3)c2N(Cc2ccc(OC)cc2)C1=O ZINC000061959770 535927341 /nfs/dbraw/zinc/92/73/41/535927341.db2.gz FAUGIRFPJBRXLD-KRWDZBQOSA-N 1 2 381.480 3.213 3 0 GGAFLO CC[C@@H]1Nc2nc[nH+]c(N3CCCCC3)c2N(Cc2ccc(OC)cc2)C1=O ZINC000061959770 535927346 /nfs/dbraw/zinc/92/73/46/535927346.db2.gz FAUGIRFPJBRXLD-KRWDZBQOSA-N 1 2 381.480 3.213 3 0 GGAFLO CCc1cnc(N2CC[NH+](Cc3cc(F)ccc3Br)CC2)nc1 ZINC000066078643 536059788 /nfs/dbraw/zinc/05/97/88/536059788.db2.gz XAMBVQWNRUJGGP-UHFFFAOYSA-N 1 2 379.277 3.263 1 0 GGAFLO COc1cc2[nH+]cn(-c3cc(OCc4ccco4)c(C(N)=O)s3)c2cc1OC ZINC000040410812 581099423 /nfs/dbraw/zinc/09/94/23/581099423.db2.gz SXMLPHKEKWTISC-UHFFFAOYSA-N 1 2 399.428 3.375 1 0 GGAFLO COc1ccc(NC(=O)C2CCN(c3[nH]c4ccccc4[nH+]3)CC2)cc1OC ZINC000008599488 204280889 /nfs/dbraw/zinc/28/08/89/204280889.db2.gz ZVNWXBXOXADYME-UHFFFAOYSA-N 1 2 380.448 3.435 1 0 GGAFLO C[C@H](F)c1ccc(S(=O)(=O)N2CC[N@H+](CCc3ccncc3)C[C@H]2C)cc1 ZINC000058566858 205176024 /nfs/dbraw/zinc/17/60/24/205176024.db2.gz GXBKOWOGUVVAOL-SJORKVTESA-N 1 2 391.512 3.050 1 0 GGAFLO C[C@H](F)c1ccc(S(=O)(=O)N2CC[N@@H+](CCc3ccncc3)C[C@H]2C)cc1 ZINC000058566858 205176030 /nfs/dbraw/zinc/17/60/30/205176030.db2.gz GXBKOWOGUVVAOL-SJORKVTESA-N 1 2 391.512 3.050 1 0 GGAFLO CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CCOCC4)cc3C2)c(O)cc1O ZINC000058569218 205176713 /nfs/dbraw/zinc/17/67/13/205176713.db2.gz IBDJXXHTJPHOJQ-UHFFFAOYSA-N 1 2 396.487 3.209 1 0 GGAFLO CC(C)OC[C@H]1n2c[nH+]cc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O ZINC000058506613 205177351 /nfs/dbraw/zinc/17/73/51/205177351.db2.gz NHRLPAVZBKIQPV-GUYCJALGSA-N 1 2 383.901 3.367 1 0 GGAFLO OC1CC[NH+]([C@H](c2nnnn2C2CCCCC2)c2ccc3ncccc3c2)CC1 ZINC000059784905 205179863 /nfs/dbraw/zinc/17/98/63/205179863.db2.gz ZVBSOIFLNCLOQY-NRFANRHFSA-N 1 2 392.507 3.273 3 0 GGAFLO CC(C)OC[C@@H]1n2c[nH+]cc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O ZINC000062224255 205185740 /nfs/dbraw/zinc/18/57/40/205185740.db2.gz NHRLPAVZBKIQPV-SUMWQHHRSA-N 1 2 383.901 3.367 1 0 GGAFLO COc1nc(C(=O)N[C@H]2COc3ccc(Cl)c(C)c32)ccc1-n1c[nH+]c(C)c1 ZINC000068268118 205272543 /nfs/dbraw/zinc/27/25/43/205272543.db2.gz DKUGACZBVPGPQR-HNNXBMFYSA-N 1 2 398.850 3.410 1 0 GGAFLO C[C@H](O)[C@@H]1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1 ZINC000072140852 205308901 /nfs/dbraw/zinc/30/89/01/205308901.db2.gz YBJDICSGMJDERH-HSCHXYMDSA-N 1 2 393.487 3.202 3 0 GGAFLO C[C@H](O)[C@@H]1C[N@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1 ZINC000072140852 205308906 /nfs/dbraw/zinc/30/89/06/205308906.db2.gz YBJDICSGMJDERH-HSCHXYMDSA-N 1 2 393.487 3.202 3 0 GGAFLO O=C(NC1CC[NH+]([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)C1CC1 ZINC000072185147 205317340 /nfs/dbraw/zinc/31/73/40/205317340.db2.gz UJDHMXWMBARJNY-LJQANCHMSA-N 1 2 388.874 3.349 1 0 GGAFLO COc1ncc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c[nH+]c2N)cc1Cl ZINC000084725789 205399372 /nfs/dbraw/zinc/39/93/72/205399372.db2.gz LFQYCOBOTAQALI-UHFFFAOYSA-N 1 2 389.864 3.458 1 0 GGAFLO CS(=O)(=O)c1ccc(-c2c[nH+]c(N)c(-c3ccc4nccnc4c3)c2)cc1 ZINC000084707661 205399645 /nfs/dbraw/zinc/39/96/45/205399645.db2.gz ISFQOUBZTDIQBI-UHFFFAOYSA-N 1 2 376.441 3.345 1 0 GGAFLO C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-n2cc[nH+]c2)c2ccccc21 ZINC000058534279 136155503 /nfs/dbraw/zinc/15/55/03/136155503.db2.gz FVCGGSFOMIGHEE-QGZVFWFLSA-N 1 2 398.470 3.166 1 0 GGAFLO O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)NC1C2CC3CC(C2)CC1C3 ZINC000084623703 136174957 /nfs/dbraw/zinc/17/49/57/136174957.db2.gz DCNCPYLJHYTVBO-UHFFFAOYSA-N 1 2 387.955 3.403 1 0 GGAFLO COc1cc2c(cc1OC)[C@H]1O[C@H](OC)c3c4c(ccc3[C@@H]1[N@H+](C)CC2)OCO4 ZINC000015257526 571738007 /nfs/dbraw/zinc/73/80/07/571738007.db2.gz STJFYCWYHROASW-VWPQPMDRSA-N 1 2 399.443 3.378 1 0 endogenous,in-man GGAFLO COc1cc2c(cc1OC)[C@H]1O[C@H](OC)c3c4c(ccc3[C@@H]1[N@@H+](C)CC2)OCO4 ZINC000015257526 571738012 /nfs/dbraw/zinc/73/80/12/571738012.db2.gz STJFYCWYHROASW-VWPQPMDRSA-N 1 2 399.443 3.378 1 0 endogenous,in-man GGAFLO c1oc(-c2ccccc2)nc1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000072102822 1409849142 /nfs/dbraw/zinc/84/91/42/1409849142.db2.gz WGQBAQVXIJMNGI-UHFFFAOYSA-N 1 2 377.444 3.388 1 0 GGAFLO O=C(c1ccccc1)N1CCCC[NH2+][C@@H](c2ccccc2)CC(=O)NCCC1 ZINC000006530165 291129668 /nfs/dbraw/zinc/12/96/68/291129668.db2.gz LSYKFBZWBDMZLQ-OAQYLSRUSA-N 1 2 379.504 3.150 1 0 biogenic,in-vitro GGAFLO O=C(CN1CC[NH+](Cc2ccccc2)CC1)[C@](O)(c1ccccc1)C1CCC1 ZINC000019361022 206296483 /nfs/dbraw/zinc/29/64/83/206296483.db2.gz YTZUOZVKZMXBOP-DEOSSOPVSA-N 1 2 378.516 3.061 1 0 GGAFLO CC[NH2+]C[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 ZINC000005843526 206629552 /nfs/dbraw/zinc/62/95/52/206629552.db2.gz QPYPHVIKUCZQIL-CYBMUJFWSA-N 1 2 389.471 3.030 1 0 GGAFLO C[N@@H+]1CCN(C(=O)c2cc(COc3ccccc3)on2)[C@@H](c2ccccc2)C1 ZINC000019607880 207143363 /nfs/dbraw/zinc/14/33/63/207143363.db2.gz XBMHECAPNWZCQH-OAQYLSRUSA-N 1 2 377.444 3.383 3 0 GGAFLO C[N@H+]1CCN(C(=O)c2cc(COc3ccccc3)on2)[C@@H](c2ccccc2)C1 ZINC000019607880 207143366 /nfs/dbraw/zinc/14/33/66/207143366.db2.gz XBMHECAPNWZCQH-OAQYLSRUSA-N 1 2 377.444 3.383 3 0 GGAFLO NC(=O)C1CCN(c2c(C(=O)c3ccccc3)c[nH+]c3ccc(F)cc32)CC1 ZINC000020380662 207190198 /nfs/dbraw/zinc/19/01/98/207190198.db2.gz OZMRPPVLLJYBKA-UHFFFAOYSA-N 1 2 377.419 3.307 1 0 GGAFLO O=C1Nc2ccccc2C2=N[C@H](C[NH+]3CCN(c4ccccc4Cl)CC3)CN21 ZINC000022940628 207267496 /nfs/dbraw/zinc/26/74/96/207267496.db2.gz WQVURQCXIRJDTR-OAHLLOKOSA-N 1 2 395.894 3.139 1 0 GGAFLO S=C1c2ccccc2O[C@@H](CC[NH+]2CCOCC2)CN1Cc1ccccc1 ZINC000026278435 207311370 /nfs/dbraw/zinc/31/13/70/207311370.db2.gz JYESQEPWBJYKLK-IBGZPJMESA-N 1 2 382.529 3.348 1 0 GGAFLO CCN1c2ccccc2CC[C@@H]([NH+]2CCN(Cc3ccc(C)cc3)CC2)C1=O ZINC000026248921 207311601 /nfs/dbraw/zinc/31/16/01/207311601.db2.gz IFFCYSLODLRHJM-HSZRJFAPSA-N 1 2 377.532 3.481 1 0 GGAFLO CCCN(CCC)c1nc(C)nc2c1n(C)c(=O)n2-c1c(C)cc(C)[nH+]c1C ZINC000028092224 207334409 /nfs/dbraw/zinc/33/44/09/207334409.db2.gz MHVVLLSTDIKUMP-UHFFFAOYSA-N 1 2 382.512 3.374 1 0 GGAFLO CC(=O)c1cc(C)ccc1OC[C@@H](O)C[NH+]1CCN(c2ccccc2C)CC1 ZINC000028635903 207345266 /nfs/dbraw/zinc/34/52/66/207345266.db2.gz KOOOVULVDNTNLZ-FQEVSTJZSA-N 1 2 382.504 3.068 1 0 GGAFLO CC(=O)c1cc(C)ccc1OC[C@H](O)C[NH+]1CCN(c2ccccc2C)CC1 ZINC000028635906 207345403 /nfs/dbraw/zinc/34/54/03/207345403.db2.gz KOOOVULVDNTNLZ-HXUWFJFHSA-N 1 2 382.504 3.068 1 0 GGAFLO CSc1c(Cl)nc(NCc2ccc(F)cc2)nc1N1CC[NH+](C)CC1 ZINC000029231479 207357970 /nfs/dbraw/zinc/35/79/70/207357970.db2.gz UTLKTRVVFAXPRE-UHFFFAOYSA-N 1 2 381.908 3.355 1 0 GGAFLO CC(C)(O)CCn1c2ccccc2[nH+]c1Cn1c2cnccc2n(C2CC2)c1=O ZINC000028820880 207347972 /nfs/dbraw/zinc/34/79/72/207347972.db2.gz DCKYJLBTIKJCTP-UHFFFAOYSA-N 1 2 391.475 3.092 1 0 GGAFLO O=S(=O)(Nc1ccc(Br)cc1)c1ccc2c(c1)C[NH2+][C@H](CF)C2 ZINC000029339933 207361310 /nfs/dbraw/zinc/36/13/10/207361310.db2.gz JATJBEWEQNLJRG-HNNXBMFYSA-N 1 2 399.285 3.234 1 0 GGAFLO Nc1nc(N)c2cc(S(=O)(=O)c3ccccc3-c3ccccc3)ccc2[nH+]1 ZINC000032290274 207395619 /nfs/dbraw/zinc/39/56/19/207395619.db2.gz FUICDFCZNKWTSO-UHFFFAOYSA-N 1 2 376.441 3.294 1 0 GGAFLO CS(=O)(=O)c1ccc(-c2c[nH+]c(N)c(-c3ccc(N4CCCC4)nc3)c2)cc1 ZINC000084725679 208097670 /nfs/dbraw/zinc/09/76/70/208097670.db2.gz IUKLRMWZRDHRQA-UHFFFAOYSA-N 1 2 394.500 3.397 1 0 GGAFLO O=C(NCC[NH+]1CCOCC1)c1ccc(-c2c(O)ccc3ccccc32)cc1 ZINC000084724784 208098170 /nfs/dbraw/zinc/09/81/70/208098170.db2.gz MQRMUEVIQDAAEW-UHFFFAOYSA-N 1 2 376.456 3.274 1 0 GGAFLO CC(C)Nc1c(C(N)=O)c[nH+]c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc21 ZINC000095591923 208237533 /nfs/dbraw/zinc/23/75/33/208237533.db2.gz JZGUOMOIPAOOAG-UHFFFAOYSA-N 1 2 383.473 3.225 1 0 GGAFLO O=C(CCC[NH+]1CCN(C(=O)NC2CCCCC2)CC1)c1ccc(F)cc1 ZINC000060027295 208239900 /nfs/dbraw/zinc/23/99/00/208239900.db2.gz LVCCSKJMBMJXHF-UHFFFAOYSA-N 1 2 375.488 3.449 1 0 in-vitro GGAFLO Cc1n[nH]cc1-c1c[nH+]c(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1 ZINC000095921382 208240207 /nfs/dbraw/zinc/24/02/07/208240207.db2.gz PYGCMVOPOMFFCX-GFCCVEGCSA-N 1 2 379.399 3.222 1 0 in-vitro GGAFLO CN1c2ccccc2CC[C@@H]([NH+]2CCN(Cc3ccc(Cl)cc3)CC2)C1=O ZINC000096299791 208304061 /nfs/dbraw/zinc/30/40/61/208304061.db2.gz QJZDCDLDKXELAM-OAQYLSRUSA-N 1 2 383.923 3.435 1 0 GGAFLO Cc1[nH]cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)[nH+]1 ZINC000040395274 132404468 /nfs/dbraw/zinc/40/44/68/132404468.db2.gz KLKZGMKQDCBAEI-UHFFFAOYSA-N 1 2 395.488 3.437 1 0 GGAFLO COc1ccccc1N1CCN(c2nc(C)[nH+]c3cc(OC)c(OC)cc32)CC1 ZINC000096284512 136186079 /nfs/dbraw/zinc/18/60/79/136186079.db2.gz CCQPDXZIANCXGP-UHFFFAOYSA-N 1 2 394.475 3.291 1 0 GGAFLO CC[C@H](c1nnnn1C(C)(C)C)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095604080 222359136 /nfs/dbraw/zinc/35/91/36/222359136.db2.gz QOKHIGDVODVHRM-MRXNPFEDSA-N 1 2 383.500 3.272 3 0 GGAFLO COc1cc2c(cc1O)[C@@H]1O[C@H](OC)c3c4c(ccc3[C@@H]1[N@H+](C)CC2)OCO4 ZINC000015257577 571737856 /nfs/dbraw/zinc/73/78/56/571737856.db2.gz NRJVOXUCVMTVSZ-ZJOUEHCJSA-N 1 2 385.416 3.075 1 0 endogenous,in-man GGAFLO COc1cc2c(cc1O)[C@@H]1O[C@H](OC)c3c4c(ccc3[C@@H]1[N@@H+](C)CC2)OCO4 ZINC000015257577 571737861 /nfs/dbraw/zinc/73/78/61/571737861.db2.gz NRJVOXUCVMTVSZ-ZJOUEHCJSA-N 1 2 385.416 3.075 1 0 endogenous,in-man GGAFLO COc1cc2c(cc1OC)[C@@H]1O[C@@H](OC)c3c4c(ccc3[C@@H]1[N@H+](C)CC2)OCO4 ZINC000015257518 571737883 /nfs/dbraw/zinc/73/78/83/571737883.db2.gz STJFYCWYHROASW-JAXLGGSGSA-N 1 2 399.443 3.378 1 0 endogenous,in-man GGAFLO COc1cc2c(cc1OC)[C@@H]1O[C@@H](OC)c3c4c(ccc3[C@@H]1[N@@H+](C)CC2)OCO4 ZINC000015257518 571737886 /nfs/dbraw/zinc/73/78/86/571737886.db2.gz STJFYCWYHROASW-JAXLGGSGSA-N 1 2 399.443 3.378 1 0 endogenous,in-man GGAFLO c1coc(C[NH+]2CCN([C@H](c3cccs3)c3nnnn3C3CCCC3)CC2)c1 ZINC000019342336 210240981 /nfs/dbraw/zinc/24/09/81/210240981.db2.gz KJGLVQDIKAJMOM-LJQANCHMSA-N 1 2 398.536 3.350 3 0 GGAFLO COc1cccc2c1CCC[C@H]2NC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000013757363 210088801 /nfs/dbraw/zinc/08/88/01/210088801.db2.gz ZFSPQLXKVJSAMN-OAQYLSRUSA-N 1 2 379.504 3.011 1 0 GGAFLO COc1ccc(C(=O)c2c3ccccc3n3c2C[C@H]([NH+]2CCOCC2)C3)cc1 ZINC000013447488 210061133 /nfs/dbraw/zinc/06/11/33/210061133.db2.gz XZAHMWRMOCOQHB-KRWDZBQOSA-N 1 2 376.456 3.138 1 0 GGAFLO CC(C)NC(=O)c1cnc(N2CCN(c3cccc[nH+]3)CC2)c2ccccc12 ZINC000004101431 209465409 /nfs/dbraw/zinc/46/54/09/209465409.db2.gz VLLYOPWHMGRPFM-UHFFFAOYSA-N 1 2 375.476 3.095 3 0 GGAFLO c1ccc(-c2cc(N3CCN(c4cccc[nH+]4)CC3)nc(-c3ccccn3)n2)nc1 ZINC000001503829 209331140 /nfs/dbraw/zinc/33/11/40/209331140.db2.gz VNTOXVZWNWAKLW-UHFFFAOYSA-N 1 2 395.470 3.322 1 0 GGAFLO Cc1cc(-c2ccc3c(c2)[C@@H](NC(=O)c2cccnc2)[C@H](O)C(C)(C)O3)cc[nH+]1 ZINC000000538384 209250157 /nfs/dbraw/zinc/25/01/57/209250157.db2.gz ZBDBTENIDJUUDX-RTWAWAEBSA-N 1 2 389.455 3.455 1 0 GGAFLO CCOc1ccc(OCC[NH+]2CCN(c3cc(Cl)nnc3Cl)CC2)cc1 ZINC000034850285 209246004 /nfs/dbraw/zinc/24/60/04/209246004.db2.gz AZGCNGQSHHZWQM-UHFFFAOYSA-N 1 2 397.306 3.383 1 0 GGAFLO O=C1[C@H]2[C@H](C(=O)N1CCCn1cc[nH+]c1)C1c3ccccc3C2c2ccccc21 ZINC000098083432 211379507 /nfs/dbraw/zinc/37/95/07/211379507.db2.gz BOLQPYGCQPHKNZ-LIKPIUCQSA-N 1 2 383.451 3.165 1 0 GGAFLO O=C1[C@@H]2[C@@H](C(=O)N1CCCn1cc[nH+]c1)C1c3ccccc3C2c2ccccc21 ZINC000098083434 211379168 /nfs/dbraw/zinc/37/91/68/211379168.db2.gz BOLQPYGCQPHKNZ-UJKMTWAASA-N 1 2 383.451 3.165 1 0 GGAFLO Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(N)[nH+]c1)=N[C@H]2CC(N)=O ZINC000096284474 211331758 /nfs/dbraw/zinc/33/17/58/211331758.db2.gz SOOYKPKJBIMQGU-LBPRGKRZSA-N 1 2 381.461 3.073 1 0 GGAFLO CC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095604079 211281950 /nfs/dbraw/zinc/28/19/50/211281950.db2.gz QOKHIGDVODVHRM-INIZCTEOSA-N 1 2 383.500 3.272 3 0 GGAFLO COc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-n3c[nH+]c(C)c3)c(OC)c1)CO2 ZINC000084617240 211171667 /nfs/dbraw/zinc/17/16/67/211171667.db2.gz XNYZCXUYMNKFJK-KRWDZBQOSA-N 1 2 379.416 3.061 1 0 GGAFLO CC[C@@H](c1nc(=O)c2sccc2[nH]1)N(CCC[NH3+])C(=O)c1ccc(C)cc1 ZINC000072118735 211069419 /nfs/dbraw/zinc/06/94/19/211069419.db2.gz NEWVQAJNFKRYTG-INIZCTEOSA-N 1 2 384.505 3.235 1 0 GGAFLO CCCCCCc1cn(CCn2nc(-c3ccccc3)c3c2nc[nH+]c3N)nn1 ZINC000066077159 211000328 /nfs/dbraw/zinc/00/03/28/211000328.db2.gz RCMSEZOZVJESCU-UHFFFAOYSA-N 1 2 390.495 3.490 1 0 GGAFLO [NH3+][C@@H](Cc1c[nH+]c(C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1)C(=O)[O-] ZINC000049804077 210865443 /nfs/dbraw/zinc/86/54/43/210865443.db2.gz FEKXJCUMFUHJJW-JNCPLXCYSA-N 1 2 379.504 3.354 1 0 GGAFLO O=C1Nc2ccccc2C2=N[C@@H](C[NH+]3CCN(c4ccccc4Cl)CC3)CN21 ZINC000022940630 210429340 /nfs/dbraw/zinc/42/93/40/210429340.db2.gz WQVURQCXIRJDTR-HNNXBMFYSA-N 1 2 395.894 3.139 1 0 GGAFLO CC[NH+]1CCN(C(=O)c2sc3ncnc(N4CCCC[C@H]4C)c3c2C)CC1 ZINC000058176050 136154830 /nfs/dbraw/zinc/15/48/30/136154830.db2.gz QELIQWUAUMHWOF-CQSZACIVSA-N 1 2 387.553 3.156 1 0 GGAFLO CCN1c2ccccc2C[C@@H]([NH+]2CCN(Cc3ccc(Cl)cc3)CC2)C1=O ZINC000096299800 136186180 /nfs/dbraw/zinc/18/61/80/136186180.db2.gz BZWQAKCTTBOIKJ-OAQYLSRUSA-N 1 2 383.923 3.435 1 0 GGAFLO CCN1c2ccccc2C[C@@H](N2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1=O ZINC000096299800 136186181 /nfs/dbraw/zinc/18/61/81/136186181.db2.gz BZWQAKCTTBOIKJ-OAQYLSRUSA-N 1 2 383.923 3.435 1 0 GGAFLO COc1cc2c(cc1OC)[C@H]1O[C@@H](OC)c3c4c(ccc3[C@@H]1[N@H+](C)CC2)OCO4 ZINC000015257524 571737951 /nfs/dbraw/zinc/73/79/51/571737951.db2.gz STJFYCWYHROASW-TUNNFDKTSA-N 1 2 399.443 3.378 1 0 endogenous,in-man GGAFLO COc1cc2c(cc1OC)[C@H]1O[C@@H](OC)c3c4c(ccc3[C@@H]1[N@@H+](C)CC2)OCO4 ZINC000015257524 571737955 /nfs/dbraw/zinc/73/79/55/571737955.db2.gz STJFYCWYHROASW-TUNNFDKTSA-N 1 2 399.443 3.378 1 0 endogenous,in-man GGAFLO COc1cc2c(cc1OC)-c1c(OC)c(OC)c(OC)c3c1[C@@H](C2)[N@H+](C)CC3 ZINC000001726304 291128260 /nfs/dbraw/zinc/12/82/60/291128260.db2.gz KMLPLPOAFAPFFE-OAHLLOKOSA-N 1 2 385.460 3.482 1 0 biogenic,in-vitro GGAFLO COc1cc2c(cc1OC)-c1c(OC)c(OC)c(OC)c3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000001726304 291128263 /nfs/dbraw/zinc/12/82/63/291128263.db2.gz KMLPLPOAFAPFFE-OAHLLOKOSA-N 1 2 385.460 3.482 1 0 biogenic,in-vitro GGAFLO CC[C@H]1Nc2[nH+]cnc(N3CCCCC3)c2N(Cc2ccc(OC)cc2)C1=O ZINC000061959769 136156223 /nfs/dbraw/zinc/15/62/23/136156223.db2.gz FAUGIRFPJBRXLD-QGZVFWFLSA-N 1 2 381.480 3.213 3 0 GGAFLO CC[C@H]1Nc2nc[nH+]c(N3CCCCC3)c2N(Cc2ccc(OC)cc2)C1=O ZINC000061959769 136156224 /nfs/dbraw/zinc/15/62/24/136156224.db2.gz FAUGIRFPJBRXLD-QGZVFWFLSA-N 1 2 381.480 3.213 3 0 GGAFLO C[C@]1(c2ccccc2)CC(=O)N(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)C1=O ZINC000096921996 136187787 /nfs/dbraw/zinc/18/77/87/136187787.db2.gz KRHKLCHAQOPRLP-JOCHJYFZSA-N 1 2 397.906 3.136 1 0 GGAFLO C[C@@H](c1ccc(Cl)cc1)N1Cc2c[nH+]cn2[C@H](CC2(C)COC2)S1(=O)=O ZINC000062224245 222065204 /nfs/dbraw/zinc/06/52/04/222065204.db2.gz GVZKXJCNQYYFST-GUYCJALGSA-N 1 2 395.912 3.368 1 0 GGAFLO Cc1cc(C2=[NH+][C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)c[nH]c1=O ZINC000071294318 222180606 /nfs/dbraw/zinc/18/06/06/222180606.db2.gz WGRQQVDBSQTUQY-ZSEKCTLFSA-N 1 2 380.398 3.039 1 0 GGAFLO COc1ccc(-c2nn(C)c3nc(N)[nH+]c(NCc4ccccc4)c23)cc1F ZINC000095564452 222356809 /nfs/dbraw/zinc/35/68/09/222356809.db2.gz ZDSDDXMAPQKSTN-UHFFFAOYSA-N 1 2 378.411 3.372 1 0 GGAFLO CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)SC(=[NH2+])N2CCCN=C32)c1 ZINC000095576170 222357003 /nfs/dbraw/zinc/35/70/03/222357003.db2.gz MMBIACGXRZXCGW-UHFFFAOYSA-N 1 2 386.502 3.218 1 0 GGAFLO COc1ccc(N2C(=O)[C@@H]3C[C@H]2C[N@H+]3Cc2ccc3nccnc3c2)cc1Cl ZINC000095600941 222357781 /nfs/dbraw/zinc/35/77/81/222357781.db2.gz DQFUZRYQXKGKLL-KXBFYZLASA-N 1 2 394.862 3.282 1 0 GGAFLO COc1ccc(N2C(=O)[C@@H]3C[C@H]2C[N@@H+]3Cc2ccc3nccnc3c2)cc1Cl ZINC000095600941 222357783 /nfs/dbraw/zinc/35/77/83/222357783.db2.gz DQFUZRYQXKGKLL-KXBFYZLASA-N 1 2 394.862 3.282 1 0 GGAFLO CC(C)(C)n1nnnc1[C@@H](C1CC1)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095601360 222358548 /nfs/dbraw/zinc/35/85/48/222358548.db2.gz ZGGVTJFVCPXJFL-GOSISDBHSA-N 1 2 395.511 3.272 3 0 GGAFLO O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2c[nH+]ccc2[nH]1 ZINC000095920881 222360416 /nfs/dbraw/zinc/36/04/16/222360416.db2.gz LGQSNALVWIMFPP-UHFFFAOYSA-N 1 2 391.452 3.326 1 0 in-vitro GGAFLO COc1cc2c(cc1OC)[C@@H]1O[C@H](OC)c3c4c(ccc3[C@@H]1[N@H+](C)CC2)OCO4 ZINC000015257521 571737910 /nfs/dbraw/zinc/73/79/10/571737910.db2.gz STJFYCWYHROASW-ONTIZHBOSA-N 1 2 399.443 3.378 1 0 endogenous,in-man GGAFLO COc1cc2c(cc1OC)[C@@H]1O[C@H](OC)c3c4c(ccc3[C@@H]1[N@@H+](C)CC2)OCO4 ZINC000015257521 571737912 /nfs/dbraw/zinc/73/79/12/571737912.db2.gz STJFYCWYHROASW-ONTIZHBOSA-N 1 2 399.443 3.378 1 0 endogenous,in-man GGAFLO [NH3+][C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(=O)OCc1ccccc1 ZINC000013861272 581099012 /nfs/dbraw/zinc/09/90/12/581099012.db2.gz KPMSBJXCMIJUDG-QFIPXVFZSA-N 1 2 389.451 3.448 1 0 GGAFLO COc1ccc(Nc2nc(NCc3ccccc3)[nH+]c(N3CCOCC3)n2)cc1 ZINC000028713149 1400188632 /nfs/dbraw/zinc/18/86/32/1400188632.db2.gz LCJPHRJNJCVCKQ-UHFFFAOYSA-N 1 2 392.463 3.073 1 0 GGAFLO