smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CNC(=O)C[NH+]2CCC(n3nnc4cc(F)ccc43)CC2)cc1 ZINC000004895512 204087250 /nfs/dbraw/zinc/08/72/50/204087250.db2.gz VTNPBSLUOCTZNR-UHFFFAOYSA-N 1 0 397.454 2.532 3 0 GFAFRO Cc1nc2c(nc(-c3ccccc3)n2CC2CC[NH+](C)CC2)c(NCCO)n1 ZINC000007991850 204257902 /nfs/dbraw/zinc/25/79/02/204257902.db2.gz NWGRGOFAHMHRQS-UHFFFAOYSA-N 1 0 380.496 2.548 1 0 GFAFRO CN(CC[NH+](C)C)Cc1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O ZINC000049067806 205125421 /nfs/dbraw/zinc/12/54/21/205125421.db2.gz KQGKBJVLEOOULK-UHFFFAOYSA-N 1 0 387.487 2.931 1 0 GFAFRO Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(C[NH+]4CCN(C)CC4)cc3)ccc12 ZINC000058583177 205177585 /nfs/dbraw/zinc/17/75/85/205177585.db2.gz DBUJQRALRKDCPM-UHFFFAOYSA-N 1 0 387.487 2.899 1 0 GFAFRO O=S1(=O)N(CC[C@H]2C[NH2+]CCO2)c2cccc(F)c2N1c1ccccc1F ZINC000072114541 205305379 /nfs/dbraw/zinc/30/53/79/205305379.db2.gz HMXOXSKENXHTKZ-ZDUSSCGKSA-N 1 0 395.431 2.546 1 0 GFAFRO CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C[NH2+]CCO)ccc1-2 ZINC000096269637 205553710 /nfs/dbraw/zinc/55/37/10/205553710.db2.gz XIKOLQVYYSWTKQ-UHFFFAOYSA-N 1 0 385.493 2.666 1 0 GFAFRO O=S1(=O)CC[C@@H](Oc2ccc3c(c2)CCC2(CC[NH+](C4CCC4)CC2)O3)C1 ZINC000073224591 222268928 /nfs/dbraw/zinc/26/89/28/222268928.db2.gz KYWSIAIGNRFJIT-LJQANCHMSA-N 1 0 391.533 2.965 1 0 GFAFRO CC[C@H]1[C@H]2[C@@H](CCC[N@H+]3[C@H]2CC[C@H]3[C@@H]2C[C@H](C)C(=O)O2)O[C@]12C[C@H](C)C(=O)O2 ZINC000070454822 291120106 /nfs/dbraw/zinc/12/01/06/291120106.db2.gz LJJHXRHHLDKWHD-JNWFCKCLSA-N 1 0 391.508 2.885 1 0 biogenic,in-vitro GFAFRO NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2O[C@@H]2CCC[NH2+]C2)cc1 ZINC000040413183 205065117 /nfs/dbraw/zinc/06/51/17/205065117.db2.gz FPCOVWJHQJRSNW-QGZVFWFLSA-N 1 0 383.473 2.680 1 0 GFAFRO O=S(=O)(c1ccc2c(c1)CC[NH2+]CC2)N1CCC(Oc2ccccc2)CC1 ZINC000040423159 205066025 /nfs/dbraw/zinc/06/60/25/205066025.db2.gz HJBSESAYYXFMSA-UHFFFAOYSA-N 1 0 386.517 2.607 1 0 GFAFRO C[NH2+][C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@H]2C(=O)NCc1ccccc1 ZINC000045244855 205094118 /nfs/dbraw/zinc/09/41/18/205094118.db2.gz IGWDIUYQUQJIRL-DZGCQCFKSA-N 1 0 386.521 2.816 1 0 GFAFRO CCSc1ccccc1-n1c(CN2CC[NH2+]CC2)nc2ccccc2c1=O ZINC000072122996 205306230 /nfs/dbraw/zinc/30/62/30/205306230.db2.gz HHVZITOLHMONBI-UHFFFAOYSA-N 1 0 380.517 2.903 1 0 GFAFRO COC(=O)[C@@H]1[C@H]2C[C@@H](C)[C@@H](C[C@@H]1c1ccc(I)cc1)[NH2+]2 ZINC000073197406 205355243 /nfs/dbraw/zinc/35/52/43/205355243.db2.gz CGAANLXGRKUANV-YGARTUKASA-N 1 0 385.245 2.934 1 0 GFAFRO O=C(N=c1[nH]c2ccc(C(=O)c3ccccc3)cc2[nH]1)NCC[C@H]1CCC[NH2+]C1 ZINC000084689529 205399331 /nfs/dbraw/zinc/39/93/31/205399331.db2.gz GKDGNKRGOJPYMM-OAHLLOKOSA-N 1 0 391.475 2.727 1 0 GFAFRO Cc1cc(C)cc(Nc2nc(N[C@@H]3CCCC[C@@H]3[NH3+])n3ccnc3c2C(N)=O)c1 ZINC000003821016 204020054 /nfs/dbraw/zinc/02/00/54/204020054.db2.gz XAZBDQHARDGYFI-JKSUJKDBSA-N 1 0 393.495 2.870 1 0 GFAFRO CCN(CC)S(=O)(=O)c1ccc(C(=O)O[C@H]2CCCC[C@H]2C[NH+](C)C)cc1 ZINC000004195290 204032514 /nfs/dbraw/zinc/03/25/14/204032514.db2.gz IOABODANLFEQFE-HKUYNNGSSA-N 1 0 396.553 2.994 3 0 GFAFRO CNC(=O)CN1N=C(c2ccccc2)C2(CC[NH+](C3CCCCCC3)CC2)C1=O ZINC000049110682 205125618 /nfs/dbraw/zinc/12/56/18/205125618.db2.gz SJLWIGWOHYHSOE-UHFFFAOYSA-N 1 0 396.535 2.784 1 0 GFAFRO OC(c1cccnc1)(c1cccnc1)[C@H](Cc1ccccc1)[NH+]1CCOCC1 ZINC000049113520 205126995 /nfs/dbraw/zinc/12/69/95/205126995.db2.gz IOINRDOSUIAQPJ-QFIPXVFZSA-N 1 0 375.472 2.656 1 0 GFAFRO Cc1cc(Nc2cc([C@H]3CCC[NH2+]C3)nc3c(-c4cnn(C)c4)cnn32)no1 ZINC000066111705 222137894 /nfs/dbraw/zinc/13/78/94/222137894.db2.gz NBGNQRDSPMRZAO-ZDUSSCGKSA-N 1 0 378.440 2.637 1 0 GFAFRO CCOc1ccccc1-n1c(CN2CC[NH+](C)CC2)nc2ccccc2c1=O ZINC000036381359 205015510 /nfs/dbraw/zinc/01/55/10/205015510.db2.gz JTWPBQZMXSQRCM-UHFFFAOYSA-N 1 0 378.476 2.532 1 0 GFAFRO COc1ccc(-c2nc3n(c2Nc2ccc(F)cc2)CCN(C(=O)C[NH3+])C3)cc1 ZINC000072110247 205305422 /nfs/dbraw/zinc/30/54/22/205305422.db2.gz KPQJMZIHXXMVKZ-UHFFFAOYSA-N 1 0 395.438 2.742 1 0 GFAFRO O=S1(=O)N(CC[C@H]2C[NH2+]CCO2)c2cc(F)ccc2N1c1ccccc1F ZINC000072120642 205305684 /nfs/dbraw/zinc/30/56/84/205305684.db2.gz VOAKSCZKUWRXKS-AWEZNQCLSA-N 1 0 395.431 2.546 1 0 GFAFRO CCC(O)=C1C[C@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CC[N@@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000195068931 205916555 /nfs/dbraw/zinc/91/65/55/205916555.db2.gz BPECEJDPRFPPQD-VRAFFPSXSA-N 1 0 395.499 2.919 1 0 GFAFRO CO[C@@](C)(C(C)C)[C@@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc43)n2)CC[NH2+]1 ZINC000095583449 536818483 /nfs/dbraw/zinc/81/84/83/536818483.db2.gz PXRPXQKBRGMQJJ-KKSFZXQISA-N 1 0 398.486 2.998 1 0 GFAFRO C=C1c2c3c(ccc2CC[N+](C)=C1c1cc2c(cc1C(=O)OC)OCO2)OCO3 ZINC000033832243 291118020 /nfs/dbraw/zinc/11/80/20/291118020.db2.gz XIWJSLJOQFQKRN-UHFFFAOYSA-N 1 0 394.403 2.632 1 0 biogenic,in-vitro GFAFRO Cc1nc2c(nc(-c3ccccc3)n2CC[NH+]2CCCC2)c(N2CCOCC2)n1 ZINC000007991828 204258084 /nfs/dbraw/zinc/25/80/84/204258084.db2.gz LMFZFUNNKMCXDV-UHFFFAOYSA-N 1 0 392.507 2.734 1 0 GFAFRO C/C=C1\C[N@H+](C)[C@H]2C[C@]3(c4ccc(OC)cc4N(OC)C3=O)[C@H]3C[C@@H]1[C@@H]2CO3 ZINC000040972401 205076528 /nfs/dbraw/zinc/07/65/28/205076528.db2.gz ILXSNNTYRNLDCX-NJFXSBFBSA-N 1 0 384.476 2.526 1 0 GFAFRO C[NH2+][C@H](C[S@](C)=O)c1nccc2c1[nH]c1ccc(O)c(Br)c12 ZINC000072107579 205303233 /nfs/dbraw/zinc/30/32/33/205303233.db2.gz DTUWGVFAFSMFHN-ZQJOYCHOSA-N 1 0 382.283 2.823 1 0 GFAFRO O=C(N=c1[nH]c2ccc(C(=O)c3ccccc3)cc2[nH]1)NCC[C@@H]1CCC[NH2+]C1 ZINC000084689528 205399505 /nfs/dbraw/zinc/39/95/05/205399505.db2.gz GKDGNKRGOJPYMM-HNNXBMFYSA-N 1 0 391.475 2.727 1 0 GFAFRO O=S(=O)(c1n[nH]c2cccc(N3CC[NH2+]CC3)c21)c1cccc2ccccc21 ZINC000064393124 136156681 /nfs/dbraw/zinc/15/66/81/136156681.db2.gz CZHROXCCCQHSMO-UHFFFAOYSA-N 1 0 392.484 2.959 1 0 GFAFRO C[C@@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc32)CC1)c1ccc(Cl)cc1 ZINC000095580716 136182360 /nfs/dbraw/zinc/18/23/60/136182360.db2.gz RCUDMUZVZCVJCO-CYBMUJFWSA-N 1 0 398.898 2.786 1 0 GFAFRO CC(C)(C)n1nnnc1CN1[C@@H]2CC[C@H]1CC(NC(=O)Nc1ccccc1)C2 ZINC000004410579 204044613 /nfs/dbraw/zinc/04/46/13/204044613.db2.gz XQIQQLOYGWJBCC-ALOPSCKCSA-N 1 0 383.500 2.745 1 0 GFAFRO O=C(Nc1cccc(F)c1)NC1(C(=O)N2CC[N@@H+]3CCC[C@H]3C2)CCCCC1 ZINC000004981935 204100105 /nfs/dbraw/zinc/10/01/05/204100105.db2.gz CDISWVAETGXUAI-SFHVURJKSA-N 1 0 388.487 2.957 3 0 GFAFRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CN1c2ccccc2O[C@@H](CC)C1=O ZINC000007991511 204257807 /nfs/dbraw/zinc/25/78/07/204257807.db2.gz GPNVWHXBSLWUIM-MJGOQNOKSA-N 1 0 387.524 2.961 3 0 GFAFRO C=C(c1ccccc1OC[C@H](O)C[NH2+]C(C)C)n1cnc(C(=O)OCC)c1C ZINC000040632316 205067567 /nfs/dbraw/zinc/06/75/67/205067567.db2.gz AMRDNKZCKDKZFE-QGZVFWFLSA-N 1 0 387.480 2.625 1 0 GFAFRO CCCC[C@]1(CO)C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[N@@H+]3C)[C@@H](O5)[C@@H]1O ZINC000058543117 205176948 /nfs/dbraw/zinc/17/69/48/205176948.db2.gz FUENFDZJVVFQJQ-KSNWGTGWSA-N 1 0 387.520 2.504 1 0 GFAFRO O[C@@H]1C[NH2+]CC[C@H]1n1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1 ZINC000071340617 205283090 /nfs/dbraw/zinc/28/30/90/205283090.db2.gz RLQVFZWNEHNDCB-NHCUHLMSSA-N 1 0 398.470 2.802 1 0 GFAFRO C[NH+](C)[C@@H]1CCCN([C@@H](c2nnnn2Cc2ccccc2)c2ccc(F)cc2)C1 ZINC000169357152 205831614 /nfs/dbraw/zinc/83/16/14/205831614.db2.gz IXIZVBISXXXRIK-NHCUHLMSSA-N 1 0 394.498 2.976 1 0 GFAFRO c1nc2ccc(-c3nc(N4CCOCC4)nc4c3CCN4c3cc[nH+]cc3)cc2[nH]1 ZINC000095598131 136182490 /nfs/dbraw/zinc/18/24/90/136182490.db2.gz KNXLROPQNFNDQQ-UHFFFAOYSA-N 1 0 399.458 2.946 1 0 GFAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCCC(=O)OC)CCC2 ZINC000014966528 581094433 /nfs/dbraw/zinc/09/44/33/581094433.db2.gz KOZVNMWDJGMEPW-UHFFFAOYSA-N 1 0 383.496 2.966 1 0 GFAFRO CNC(=O)CN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1 ZINC000028896508 581097354 /nfs/dbraw/zinc/09/73/54/581097354.db2.gz JMOMBPSAYLGZAN-CYBMUJFWSA-N 1 0 398.898 2.901 1 0 GFAFRO CNC(=O)N1CCC[C@H]([C@@H](C)Nc2nccc(-n3cnc4ccccc43)n2)C1 ZINC000045320844 581097455 /nfs/dbraw/zinc/09/74/55/581097455.db2.gz GUANBVMXZMYPLN-CABCVRRESA-N 1 0 379.468 2.667 1 0 GFAFRO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CCCN(C(=O)CCSC)C1)CC2 ZINC000012315963 204395424 /nfs/dbraw/zinc/39/54/24/204395424.db2.gz DMGCIYUGINHPDI-QGZVFWFLSA-N 1 0 378.538 2.806 1 0 GFAFRO CCc1nc2ccccc2c(=O)n1CCCNC(=O)[C@H]1CC(C)(C)[NH2+]C1(C)C ZINC000040466895 205065285 /nfs/dbraw/zinc/06/52/85/205065285.db2.gz IDZZJRYGIJSJJH-MRXNPFEDSA-N 1 0 384.524 2.632 1 0 GFAFRO C[C@@H]1CCC[C@@H](C)[NH+]1C[C@@H](O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000045189489 205092362 /nfs/dbraw/zinc/09/23/62/205092362.db2.gz ZYNKPRJYGBZGAV-NFAWXSAZSA-N 1 0 394.459 2.608 1 0 GFAFRO C[NH2+][C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@@H]2C(=O)NCc1ccccc1 ZINC000045244854 205094552 /nfs/dbraw/zinc/09/45/52/205094552.db2.gz IGWDIUYQUQJIRL-ZFWWWQNUSA-N 1 0 386.521 2.816 1 0 GFAFRO CCc1c(Br)cc(O)c(OC)c1C(=O)NC[C@@H]1CCC[N@H+]1CC ZINC000064446691 205189807 /nfs/dbraw/zinc/18/98/07/205189807.db2.gz OFVIWVBNYVKRLE-NSHDSACASA-N 1 0 385.302 2.940 1 0 GFAFRO O=S1(=O)N(CC[C@@H]2C[NH2+]CCO2)c2cccc(F)c2N1c1ccccc1F ZINC000072114540 205304404 /nfs/dbraw/zinc/30/44/04/205304404.db2.gz HMXOXSKENXHTKZ-CYBMUJFWSA-N 1 0 395.431 2.546 1 0 GFAFRO Nc1ncc(-c2cnn(C3CC[NH2+]CC3)c2)cc1-c1nc2cccc(O)c2o1 ZINC000084655067 205396871 /nfs/dbraw/zinc/39/68/71/205396871.db2.gz FPDPHJMRURDGEZ-UHFFFAOYSA-N 1 0 376.420 2.966 1 0 GFAFRO CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CC[NH+](C3CC3)CC1)C2(C)C ZINC000071316283 222180577 /nfs/dbraw/zinc/18/05/77/222180577.db2.gz PWMQUOFEZWCTAE-UHFFFAOYSA-N 1 0 387.528 2.846 1 0 GFAFRO COc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)CC(F)(F)F)C2)CC1 ZINC000061688102 537069209 /nfs/dbraw/zinc/06/92/09/537069209.db2.gz AJNUDTINQHWBPX-OAHLLOKOSA-N 1 0 385.430 2.761 3 0 GFAFRO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@@]42CC[C@]1(OC)[C@@H](C(C)(C)O)C2 ZINC000005941570 204159224 /nfs/dbraw/zinc/15/92/24/204159224.db2.gz MKWFKXIKUBABHP-YXUNAXOOSA-N 1 0 399.531 2.910 1 0 GFAFRO COc1ccc2c(c1)c(C1=CC[NH2+]CC1)cn2S(=O)(=O)c1ccc(N)cc1 ZINC000028135006 204868450 /nfs/dbraw/zinc/86/84/50/204868450.db2.gz FXJNMAADTCUZOE-UHFFFAOYSA-N 1 0 383.473 2.846 1 0 GFAFRO C[C@@H]1CCC[C@H](C)[N@H+]1C[C@@H](O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000045189484 205092465 /nfs/dbraw/zinc/09/24/65/205092465.db2.gz ZYNKPRJYGBZGAV-GUTXKFCHSA-N 1 0 394.459 2.608 1 0 GFAFRO COc1ccc(-c2cc(=O)c3cc(CN4CC[NH2+]CC4)ccc3o2)cc1OC ZINC000045290620 205094449 /nfs/dbraw/zinc/09/44/49/205094449.db2.gz ZQESMDCLROQPOQ-UHFFFAOYSA-N 1 0 380.444 2.882 1 0 GFAFRO O=C(CO[C@@H](c1ccccc1)c1c(Cl)cncc1Cl)N1CC[NH2+]CC1 ZINC000045325086 205095100 /nfs/dbraw/zinc/09/51/00/205095100.db2.gz KSAGVTKIVFWALZ-SFHVURJKSA-N 1 0 380.275 2.926 1 0 GFAFRO CN(C)CC[NH2+]Cc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1 ZINC000072116218 205305055 /nfs/dbraw/zinc/30/50/55/205305055.db2.gz HPNHWZNCWSYZOV-UHFFFAOYSA-N 1 0 387.549 2.789 1 0 GFAFRO CC(C)([NH3+])C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2cccnc2)C1 ZINC000072108910 205305758 /nfs/dbraw/zinc/30/57/58/205305758.db2.gz LLVCSBQXVLWSIT-UHFFFAOYSA-N 1 0 394.454 2.907 1 0 GFAFRO C[N@@H+]1CC[C@@]23c4c5c(NCc6cccc(O)c6)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5 ZINC000084669460 205397884 /nfs/dbraw/zinc/39/78/84/205397884.db2.gz FJGKBJIDYMKFRE-UPQYSNQFSA-N 1 0 390.483 2.810 1 0 GFAFRO NC(=O)c1cnc(N[C@H]2CC[C@H]([NH3+])CC2)n2cc(-c3ccc(Cl)cc3)nc12 ZINC000101677362 205624574 /nfs/dbraw/zinc/62/45/74/205624574.db2.gz LJIBANXVQNPFQL-OKILXGFUSA-N 1 0 384.871 2.830 1 0 GFAFRO CC(C)(C)[NH2+]CC(=O)N1CCC[C@H]1C(=O)c1noc(C2(C)CCCCC2)n1 ZINC000028823357 581094190 /nfs/dbraw/zinc/09/41/90/581094190.db2.gz SXIQXONEHUAAII-AWEZNQCLSA-N 1 0 376.501 2.853 1 0 GFAFRO C[NH2+]CCN1c2ccccc2S[C@H](c2ccc(O)cc2)[C@@H](OC(C)=O)C1=O ZINC000026962120 207321431 /nfs/dbraw/zinc/32/14/31/207321431.db2.gz WRFWPKPPSGMXIS-RTBURBONSA-N 1 0 386.473 2.723 1 0 GFAFRO Cc1c2c(cc3c(=O)cc(N4CCOCC4)oc13)C[C@@H](C[NH+]1CCCCC1)O2 ZINC000026577755 207316054 /nfs/dbraw/zinc/31/60/54/207316054.db2.gz MMFIZRDSJFTHKM-KRWDZBQOSA-N 1 0 384.476 2.727 1 0 GFAFRO COc1ccc([C@@H]2Sc3c(F)cccc3N(CC[NH+](C)C)C(=O)[C@@H]2O)cc1 ZINC000027744007 207330602 /nfs/dbraw/zinc/33/06/02/207330602.db2.gz MDGHORXBYLKKAZ-MSOLQXFVSA-N 1 0 390.480 2.937 1 0 GFAFRO C[C@H]([NH3+])Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2 ZINC000027323428 207324519 /nfs/dbraw/zinc/32/45/19/207324519.db2.gz DDPKCMIOVDQYQX-NSHDSACASA-N 1 0 397.280 2.666 1 0 GFAFRO CCCCN1CC2(CC[NH+](C[C@H](O)COc3ccccc3OC)CC2)OC1=O ZINC000028760041 207348729 /nfs/dbraw/zinc/34/87/29/207348729.db2.gz AXHBFXSQBQSROO-KRWDZBQOSA-N 1 0 392.496 2.522 1 0 GFAFRO C[NH+](C)CCN1C(=O)c2cccc3c4[nH]c(-c5ccncc5)nc4cc(c32)C1=O ZINC000028825884 207349025 /nfs/dbraw/zinc/34/90/25/207349025.db2.gz FZAQXUJLIRIAMZ-UHFFFAOYSA-N 1 0 385.427 2.936 1 0 GFAFRO Brc1cnn2c1nc([C@@H]1CCC[NH2+]C1)cc2NCc1cccnc1 ZINC000028958962 207353428 /nfs/dbraw/zinc/35/34/28/207353428.db2.gz XETHRXRKOYUSND-CYBMUJFWSA-N 1 0 387.285 2.966 1 0 GFAFRO COC(=O)CN1Cc2c(nc(C)c(C[NH3+])c2-c2ccc(Cl)cc2Cl)C1=O ZINC000034804610 207475462 /nfs/dbraw/zinc/47/54/62/207475462.db2.gz ZPJLWUGRTVIDEI-UHFFFAOYSA-N 1 0 394.258 2.951 1 0 in-vitro GFAFRO CCCCN1C(=O)c2cccc3c(NCC[NH2+]CCN(C)C)ccc(c32)C1=O ZINC000096273416 208300831 /nfs/dbraw/zinc/30/08/31/208300831.db2.gz IKXSHOOFJBVKNK-UHFFFAOYSA-N 1 0 382.508 2.799 1 0 GFAFRO COCCOc1ccn2c(c1)ncc2-c1ccc2cccc(OCC[NH3+])c2n1 ZINC000103240644 208422051 /nfs/dbraw/zinc/42/20/51/208422051.db2.gz XZOOZZGHEVFMAJ-UHFFFAOYSA-N 1 0 378.432 2.912 1 0 GFAFRO Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2cc[nH+]cc2)c1 ZINC000066075361 136164304 /nfs/dbraw/zinc/16/43/04/136164304.db2.gz ASUSKPLGQKUYGX-UHFFFAOYSA-N 1 0 375.432 2.775 1 0 GFAFRO O=S(=O)(c1ccc(Cl)cc1)n1cc2c3c1cccc3N1CC[NH2+]C[C@H]1C2 ZINC000169351351 136197267 /nfs/dbraw/zinc/19/72/67/136197267.db2.gz UUAAWZUEHMOCBC-OAHLLOKOSA-N 1 0 387.892 2.866 1 0 GFAFRO COc1ccc2c(c1)Sc1ccccc1N2NC(=O)CCN1CC[NH+](C)CC1 ZINC000073142095 537002975 /nfs/dbraw/zinc/00/29/75/537002975.db2.gz NKDXKDSKOXRNRM-UHFFFAOYSA-N 1 0 398.532 2.967 1 0 GFAFRO COc1ccc(NC(=O)O[C@H]2CCC[C@H]([C@H]([NH3+])C(=O)N3CCCC3)C2)cc1 ZINC000027895103 207331536 /nfs/dbraw/zinc/33/15/36/207331536.db2.gz DEGPKUSVWAXQCQ-WBAXXEDZSA-N 1 0 375.469 2.752 1 0 GFAFRO O=C(N[C@@H]1C[C@@H]1c1ccccc1)N[C@@H]1C2CC[NH+](CC2)[C@@H]1Cc1cccnc1 ZINC000028523660 207342328 /nfs/dbraw/zinc/34/23/28/207342328.db2.gz MBZWSAFWQQFKOG-GXRSIYKFSA-N 1 0 376.504 2.942 1 0 GFAFRO [NH3+][C@@H](CO)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028827007 207349088 /nfs/dbraw/zinc/34/90/88/207349088.db2.gz DZODXKMLRLHQBB-ZWKOTPCHSA-N 1 0 390.376 2.606 1 0 GFAFRO Cn1cccc1-c1nc2cc3c4c(cccc4C(=O)N(CC[NH+](C)C)C3=O)c2[nH]1 ZINC000028825881 207349967 /nfs/dbraw/zinc/34/99/67/207349967.db2.gz ITUXNMFQBYFWRD-UHFFFAOYSA-N 1 0 387.443 2.879 1 0 GFAFRO CO[C@]12C=C[C@@]3(C[C@@]14CCC[C@H]4O)[C@@H]1Cc4ccc(O)c5c4[C@]3(CC[N@@H+]1C)[C@@H]2O5 ZINC000029208887 207358032 /nfs/dbraw/zinc/35/80/32/207358032.db2.gz VAGUZCYSBGOWIA-YOCPMGGBSA-N 1 0 395.499 2.528 1 0 GFAFRO C[NH2+][C@@H](C)C(=O)Nc1nc2c(s1)CC[C@H]2C(=O)N[C@H]1CCCc2ccccc21 ZINC000045245229 207652655 /nfs/dbraw/zinc/65/26/55/207652655.db2.gz IDROMEXQJBMJKF-MAZHCROVSA-N 1 0 398.532 2.913 1 0 GFAFRO O=C(O[C@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5)c1ccccc1 ZINC000073162881 208033822 /nfs/dbraw/zinc/03/38/22/208033822.db2.gz PPRMAGAZSQCYCB-FNAHDJPLSA-N 1 0 391.423 2.613 1 0 GFAFRO [NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3ccccc32)CC1 ZINC000064548955 136156888 /nfs/dbraw/zinc/15/68/88/136156888.db2.gz KGZXBIKBYHLVNP-GOSISDBHSA-N 1 0 395.894 2.502 1 0 GFAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1C[C@@H](C[NH2+][C@@H]2CC[C@H](O)C23CCCC3)[C@@]2(O)CN12 ZINC000085547739 291122942 /nfs/dbraw/zinc/12/29/42/291122942.db2.gz NUMWSXMRYHYCEL-JVPMFRGJSA-N 1 0 398.547 2.669 1 0 biogenic,in-vitro GFAFRO CC(=O)c1ccc2c(c1)N(CCCN1CC[NH+](CCO)CC1)c1ccccc1C2 ZINC000019365713 207117696 /nfs/dbraw/zinc/11/76/96/207117696.db2.gz OWKRYFAFKQFHCE-UHFFFAOYSA-N 1 0 393.531 2.932 1 0 GFAFRO Cn1cc(-c2cnn3c2nc([C@@H]2CCC[NH2+]C2)c(-c2ccsc2)c3N)cn1 ZINC000060327540 207785758 /nfs/dbraw/zinc/78/57/58/207785758.db2.gz MIMVFNINRFTKFF-GFCCVEGCSA-N 1 0 379.493 2.908 1 0 GFAFRO O[C@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1OCc1ccccc1)OCO5 ZINC000073196549 208034984 /nfs/dbraw/zinc/03/49/84/208034984.db2.gz SGDVZQLKIZTDAA-XSEFMFLKSA-N 1 0 377.440 2.973 1 0 GFAFRO CO[C@@](C)(C(C)C)[C@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc43)n2)CC[NH2+]1 ZINC000095583451 536819489 /nfs/dbraw/zinc/81/94/89/536819489.db2.gz PXRPXQKBRGMQJJ-IERDGZPVSA-N 1 0 398.486 2.998 1 0 GFAFRO C[N@@H+]1CCCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1 ZINC000040431161 581100001 /nfs/dbraw/zinc/10/00/01/581100001.db2.gz RIVKJCNOYQAWOL-UHFFFAOYSA-N 1 0 388.475 2.796 1 0 GFAFRO [NH3+][C@@H](CC(=O)N1CCCc2[nH]nc(C(F)(F)F)c21)Cc1cc(F)ccc1F ZINC000014948988 207033529 /nfs/dbraw/zinc/03/35/29/207033529.db2.gz BTGOECKMNYMNRJ-LLVKDONJSA-N 1 0 388.340 2.946 1 0 GFAFRO CC(C)(CN1CC[NH+](Cc2ccccc2)CC1)NS(=O)(=O)c1ccccc1 ZINC000021487226 207229993 /nfs/dbraw/zinc/22/99/93/207229993.db2.gz YPVHUAMGWWJYBP-UHFFFAOYSA-N 1 0 387.549 2.561 3 0 GFAFRO O=C1[C@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1C1CC[NH2+]CC1 ZINC000027843502 207331808 /nfs/dbraw/zinc/33/18/08/207331808.db2.gz JURAMDVFIYNCNX-IBGZPJMESA-N 1 0 387.842 2.734 1 0 GFAFRO CCOC(=O)C1=C(O)C[C@]23CC[N@H+](CC4CC4)[C@H](Cc4ccc(O)cc42)[C@H]3C1 ZINC000028091185 207335245 /nfs/dbraw/zinc/33/52/45/207335245.db2.gz NGDXDQSSXJGFDM-JEBQKTDQSA-N 1 0 383.488 2.829 1 0 GFAFRO CO[C@H](C)[C@@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c5c(ccc4O)C[C@@H]2[N@@H+](C)CC[C@@]513 ZINC000029485654 207362796 /nfs/dbraw/zinc/36/27/96/207362796.db2.gz DRJFACWZQYBMLO-VWSOKVJYSA-N 1 0 383.488 2.647 1 0 GFAFRO [NH3+][C@H]1C[C@@H](N2Cc3cnc(C4CC4)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F ZINC000043172354 207631067 /nfs/dbraw/zinc/63/10/67/207631067.db2.gz SFQZPUQRACGEEI-JLBUNGTFSA-N 1 0 390.409 2.944 1 0 GFAFRO CCc1[nH]c2nc(Sc3cncnc3)nc(N3C[C@@H]4C([NH3+])[C@@H]4C3)c2c1Cl ZINC000095586004 208237193 /nfs/dbraw/zinc/23/71/93/208237193.db2.gz OOKWYXHTSPTWDS-XFLKPENQSA-N 1 0 387.900 2.508 1 0 in-vitro GFAFRO C[NH+]1CCN(c2nc(N)nc3[nH]c(-c4ccc(Br)cc4)cc32)CC1 ZINC000095596442 136182471 /nfs/dbraw/zinc/18/24/71/136182471.db2.gz DSBUVAUEIHFCMH-UHFFFAOYSA-N 1 0 387.285 2.721 1 0 GFAFRO CO[C@@H]1CCC[N@H+](CCCCn2cnc3c2nc(Nc2ccccc2)[nH]c3=O)C1 ZINC000013644940 206985507 /nfs/dbraw/zinc/98/55/07/206985507.db2.gz HDYMZDLRTYUGIJ-QGZVFWFLSA-N 1 0 396.495 2.754 1 0 GFAFRO [NH3+]CCC(=O)Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc43)c2c1 ZINC000040410741 207600935 /nfs/dbraw/zinc/60/09/35/207600935.db2.gz YSQAQADMLFUOTE-UHFFFAOYSA-N 1 0 394.456 2.714 1 0 GFAFRO C[N@@H+]1CC[C@@]23c4c5c(NCc6ccc(O)cc6)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5 ZINC000084669829 208096927 /nfs/dbraw/zinc/09/69/27/208096927.db2.gz HQYWOJDYXZKIOI-UPQYSNQFSA-N 1 0 390.483 2.810 1 0 GFAFRO NC(=O)Nc1sc(-c2cc(F)cc(F)c2)cc1C(=O)N[C@H]1CCC[NH2+]C1 ZINC000084671734 208096954 /nfs/dbraw/zinc/09/69/54/208096954.db2.gz GDRXUUOZSYPBPT-LBPRGKRZSA-N 1 0 380.420 2.666 1 0 GFAFRO CCOc1cccc(C2([NH+]3CCN(c4ncncn4)CC3)[C@@H]3CC(C)C[C@@H]32)c1 ZINC000096272383 136186109 /nfs/dbraw/zinc/18/61/09/136186109.db2.gz ANPFSBYUHWCSQO-MXMNOXSKSA-N 1 0 379.508 2.964 1 0 GFAFRO Cc1cnc(C)nc1C(=O)N1CCC([C@H]([NH3+])Cc2cc(F)c(F)cc2F)CC1 ZINC000040937083 581093339 /nfs/dbraw/zinc/09/33/39/581093339.db2.gz AOIBZBXINYLQJL-GOSISDBHSA-N 1 0 392.425 2.933 1 0 GFAFRO C[C@H]1C[C@@H]([C@@H]2CC[C@H]3[C@H]([C@H]4[C@H]5OC(=O)[C@@H](C)[C@H]5O[C@H]4C)CCCC[N@H+]23)OC1=O ZINC000070454851 291122898 /nfs/dbraw/zinc/12/28/98/291122898.db2.gz NSVYJHREGGWCHW-HTHWTJBFSA-N 1 0 391.508 2.536 1 0 biogenic,in-vitro GFAFRO CC(C)(Cc1c[nH]c2ccccc12)[NH2+]C[C@@H](O)COc1ccccc1C(N)=O ZINC000026733095 207318042 /nfs/dbraw/zinc/31/80/42/207318042.db2.gz DVTZNPKVFBYNDA-MRXNPFEDSA-N 1 0 381.476 2.617 1 0 GFAFRO COC1=C2C(=C[C@@H](OC)[C@H]1OC)CC[C@H]([NH+](C)C)c1cc(=O)c(OC)ccc12 ZINC000027714650 207329706 /nfs/dbraw/zinc/32/97/06/207329706.db2.gz PJBSGYGSQRXHOS-LDQXTDLNSA-N 1 0 387.476 2.779 1 0 GFAFRO C[NH2+]Cc1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(N)=O ZINC000028950205 207352157 /nfs/dbraw/zinc/35/21/57/207352157.db2.gz AMGCHWPBHACDMX-UHFFFAOYSA-N 1 0 380.326 2.736 1 0 GFAFRO C[NH+]1CCC(Nc2ccc3ncc(-c4cnn(-c5ncccc5F)c4)n3n2)CC1 ZINC000096937467 208330819 /nfs/dbraw/zinc/33/08/19/208330819.db2.gz GRQCEUVWERREAF-UHFFFAOYSA-N 1 0 392.442 2.622 1 0 GFAFRO C[NH+](C)CCc1c2cc(O)ccc2[nH]c1[C@H](c1c[nH]c2ccccc21)[C@H](O)CO ZINC000103241720 208421028 /nfs/dbraw/zinc/42/10/28/208421028.db2.gz KYYGLQFKUQDRLE-FGZHOGPDSA-N 1 0 393.487 2.944 1 0 GFAFRO CC[C@H](C)n1ncn([C@H]2CCC=C[C@H]2N2CCN(c3ccc(O)cc3)CC2)c1=O ZINC000306122556 209095074 /nfs/dbraw/zinc/09/50/74/209095074.db2.gz WFUNCVLJDFLECA-WMQCIHAUSA-N 1 0 397.523 2.803 2 0 GFAFRO CC[C@H]1[C@H]2[C@@H](CCC[N@H+]3[C@H]2CC[C@H]3[C@@H]2C[C@H](C)C(=O)O2)O[C@]12C=C(C)C(=O)O2 ZINC000034849696 560086873 /nfs/dbraw/zinc/08/68/73/560086873.db2.gz UINUUSQOLRQGNF-KLDYRVGWSA-N 1 0 389.492 2.805 1 0 biogenic,in-vitro GFAFRO Cc1[nH]nc2c[n+]([O-])c(-c3cncc(OC[C@@H]([NH3+])Cc4ccccc4)c3)cc12 ZINC000014962190 581091642 /nfs/dbraw/zinc/09/16/42/581091642.db2.gz RFHGUSOCWHDKIH-KRWDZBQOSA-N 1 0 375.432 2.516 1 0 GFAFRO COc1ccc(NC(=O)O[C@@H]2CCC[C@H]([C@H]([NH3+])C(=O)N3CCSC3)C2)cc1 ZINC000027991789 581096091 /nfs/dbraw/zinc/09/60/91/581096091.db2.gz ZOJNVHBDZGHINU-XKQJLSEDSA-N 1 0 393.509 2.663 1 0 GFAFRO O=C1[C@@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1C1CC[NH2+]CC1 ZINC000027843511 207332199 /nfs/dbraw/zinc/33/21/99/207332199.db2.gz JURAMDVFIYNCNX-LJQANCHMSA-N 1 0 387.842 2.734 1 0 GFAFRO NS(=O)(=O)c1ccc(CN2CCC[N@H+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000028360046 207340761 /nfs/dbraw/zinc/34/07/61/207340761.db2.gz ZLNQCZSYJWUEGK-UHFFFAOYSA-N 1 0 393.940 2.695 1 0 GFAFRO C[C@@H]([C@H](O)c1ccc2c(c1)CNC(=O)N2)[NH+]1CCC(O)(c2ccc(F)cc2)CC1 ZINC000028952083 207350647 /nfs/dbraw/zinc/35/06/47/207350647.db2.gz LIIMZDKZANZWFU-XOBRGWDASA-N 1 0 399.466 2.866 1 0 GFAFRO CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(COc2cccc(NC(N)=S)c2)c1 ZINC000029218454 207357952 /nfs/dbraw/zinc/35/79/52/207357952.db2.gz SJLUGNSWLCFURF-UHFFFAOYSA-N 1 0 397.508 2.728 1 0 GFAFRO CC(C)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3ccccc3)[C@@H]2O)c1 ZINC000071330865 207938369 /nfs/dbraw/zinc/93/83/69/207938369.db2.gz LCGDGEISYQZCHX-FSSWDIPSSA-N 1 0 387.545 2.916 1 0 GFAFRO CN(C)C(=O)[C@H](Cc1ccccn1)C[NH+]1CCC2(CC1)OCCc1ccsc12 ZINC000084672552 208095055 /nfs/dbraw/zinc/09/50/55/208095055.db2.gz FCFFIEPLNCDDSF-GOSISDBHSA-N 1 0 399.560 2.954 1 0 GFAFRO CCOC(=O)N1CCC(C[NH+]2CCC3(CC2)OC(=O)Nc2ncccc23)CC1 ZINC000096913558 208328067 /nfs/dbraw/zinc/32/80/67/208328067.db2.gz BOMYBXNCZBOHBY-UHFFFAOYSA-N 1 0 388.468 2.803 1 0 GFAFRO [NH3+][C@@H]1CCCN(c2c(Br)cccc2C=C2SC(=O)NC2=O)C1 ZINC000084652873 136175006 /nfs/dbraw/zinc/17/50/06/136175006.db2.gz PYWZTKODXYPZLR-VPMLRQHESA-N 1 0 382.283 2.701 1 0 GFAFRO C[NH+]1CCN(CCCN2c3ccccc3O[C@H](Cc3ccccc3)C2=O)CC1 ZINC000169324429 136197213 /nfs/dbraw/zinc/19/72/13/136197213.db2.gz QHSJDHSSQHQEGN-JOCHJYFZSA-N 1 0 379.504 2.661 1 0 GFAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCC=C2C(=O)N2CCc3ccccc32)cc1 ZINC000013493901 206977792 /nfs/dbraw/zinc/97/77/92/206977792.db2.gz HVBXHMNOIAHTEY-GOSISDBHSA-N 1 0 388.471 2.513 1 0 GFAFRO Cc1c2c(cc3c(=O)cc(N4CCOCC4)oc13)C[C@H](C[NH+]1CCCCC1)O2 ZINC000026577754 207315962 /nfs/dbraw/zinc/31/59/62/207315962.db2.gz MMFIZRDSJFTHKM-QGZVFWFLSA-N 1 0 384.476 2.727 1 0 GFAFRO CC(C)[C@H]1CCC[N@@H+]1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc21 ZINC000028891860 207350930 /nfs/dbraw/zinc/35/09/30/207350930.db2.gz HGEFPGVVQSTWMX-PKOBYXMFSA-N 1 0 376.522 2.599 1 0 GFAFRO Cc1cc(C)cc(Nc2nc(N[C@H]3CCCC[C@H]3[NH3+])n3ccnc3c2C(N)=O)c1 ZINC000040862654 207609910 /nfs/dbraw/zinc/60/99/10/207609910.db2.gz XAZBDQHARDGYFI-CVEARBPZSA-N 1 0 393.495 2.870 1 0 GFAFRO C[NH2+][C@H]1CCN(c2nc(N)nc3c4cc(Br)ccc4sc32)C1 ZINC000073166144 208032465 /nfs/dbraw/zinc/03/24/65/208032465.db2.gz IOPNAADUDMMVAZ-VIFPVBQESA-N 1 0 378.299 2.987 1 0 GFAFRO COc1cc2c3c(n(CCC[NH+](C)C)c(=O)c2cc1OC)-c1cccnc1C3=O ZINC000084588025 208094368 /nfs/dbraw/zinc/09/43/68/208094368.db2.gz KSGBTUTXJASBMO-UHFFFAOYSA-N 1 0 393.443 2.577 1 0 GFAFRO NC(=O)Nc1cc(-c2cc(F)cc(F)c2)sc1C(=O)N[C@H]1CCC[NH2+]C1 ZINC000084687945 208096942 /nfs/dbraw/zinc/09/69/42/208096942.db2.gz BTOGCMMOZDSOAY-LBPRGKRZSA-N 1 0 380.420 2.666 1 0 GFAFRO C[NH2+]C1CCN(c2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1 ZINC000073197436 136171432 /nfs/dbraw/zinc/17/14/32/136171432.db2.gz KTUUDVJCWHWFFT-UHFFFAOYSA-N 1 0 392.385 2.902 1 0 GFAFRO Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)C[NH2+]C(C)C ZINC000013555948 210066503 /nfs/dbraw/zinc/06/65/03/210066503.db2.gz VZPAOCHCLZMTIZ-HXUWFJFHSA-N 1 0 393.487 2.537 1 0 GFAFRO CC(=O)Nc1ccc(S(=O)(=O)n2cc(CC[NH+](C)C)c3ccccc32)cc1 ZINC000013553359 210067642 /nfs/dbraw/zinc/06/76/42/210067642.db2.gz DRUUKEYPRCPVJA-UHFFFAOYSA-N 1 0 385.489 2.941 1 0 GFAFRO Nc1ncc(-c2cnn(C3CC[NH2+]CC3)c2)cc1-c1nc2ccc(O)cc2o1 ZINC000084655065 211172886 /nfs/dbraw/zinc/17/28/86/211172886.db2.gz JPWGMNSPCZZICA-UHFFFAOYSA-N 1 0 376.420 2.966 1 0 GFAFRO O[C@@H]1c2ccc(F)cc2C[C@H]1[NH+]1CCC(O)(c2cccc3c2OCCO3)CC1 ZINC000013471795 210063463 /nfs/dbraw/zinc/06/34/63/210063463.db2.gz CNUDKIHAKDLGRP-UYAOXDASSA-N 1 0 385.435 2.539 1 0 GFAFRO Nc1nc2c3cc(Br)ccc3sc2c(N2C[C@@H]3C[C@H]2C[NH2+]3)n1 ZINC000073163106 211123787 /nfs/dbraw/zinc/12/37/87/211123787.db2.gz YHLXIWNRIQDEEU-IUCAKERBSA-N 1 0 376.283 2.740 1 0 GFAFRO CC(C)[NH2+]C[C@@H](O)COc1ccc(CCS(=O)(=O)CC2CCCCC2)cc1 ZINC000025970982 210487849 /nfs/dbraw/zinc/48/78/49/210487849.db2.gz ADDQCNYUROCHIW-HXUWFJFHSA-N 1 0 397.581 2.962 1 0 GFAFRO O=C(Cn1ncc2c1c1ccccc1oc2=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020215829 210324449 /nfs/dbraw/zinc/32/44/49/210324449.db2.gz ZIXWDMOOPZXCBT-UHFFFAOYSA-N 1 0 394.475 2.620 1 0 GFAFRO CCC(=O)NC1CC[NH+](CCCN2C(=O)CCc3cc(F)c(F)cc32)CC1 ZINC000064553818 136156901 /nfs/dbraw/zinc/15/69/01/136156901.db2.gz CFQOEMCBCQUDPC-UHFFFAOYSA-N 1 0 379.451 2.625 1 0 GFAFRO CC1CC[NH+](CC[C@H]2CCCN2S(=O)(=O)c2ccc3[nH]cnc3c2)CC1 ZINC000013819783 210091273 /nfs/dbraw/zinc/09/12/73/210091273.db2.gz SMACVUOAVLWPKO-MRXNPFEDSA-N 1 0 376.526 2.838 1 0 GFAFRO CCOC(=O)N1CCC(C[NH+]2CCC(N3C(=O)Cc4ccccc43)CC2)CC1 ZINC000095591410 211281031 /nfs/dbraw/zinc/28/10/31/211281031.db2.gz RRTGKUQTNXZEPG-UHFFFAOYSA-N 1 0 385.508 2.909 1 0 GFAFRO O=C(N[C@@H]1C2CC[NH+](CC2)[C@H]1Cc1cccnc1)c1cc2cc(O)ccc2o1 ZINC000095575012 211278266 /nfs/dbraw/zinc/27/82/66/211278266.db2.gz YRSRVRMUNDNIIH-GHTZIAJQSA-N 1 0 377.444 2.969 1 0 GFAFRO C[NH+](C)CCn1c2ccc(S(=O)(=O)CC(C)(C)O)cc2nc1CC(C)(C)C ZINC000072110359 211070241 /nfs/dbraw/zinc/07/02/41/211070241.db2.gz NDEMQGYBACSASX-UHFFFAOYSA-N 1 0 395.569 2.731 1 0 GFAFRO [NH3+]CCC(=O)Nc1ccc2c(c1)[nH]nc2S(=O)(=O)c1cccc2ccccc21 ZINC000066167120 211001535 /nfs/dbraw/zinc/00/15/35/211001535.db2.gz LLZGCYHPURCHJM-UHFFFAOYSA-N 1 0 394.456 2.836 1 0 GFAFRO CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C[NH+]2CCCC2)C1 ZINC000013832109 210093341 /nfs/dbraw/zinc/09/33/41/210093341.db2.gz IMYIXKWHJNYXNZ-INIZCTEOSA-N 1 0 398.334 2.691 1 0 GFAFRO C/C=C(\C)C(=O)NCCN1C2=[NH+]C[C@H](C(C)C)N2C[C@@H]1Cc1ccc(OC)cc1 ZINC000013545681 210066254 /nfs/dbraw/zinc/06/62/54/210066254.db2.gz RVOXXQTVPXACME-VTINUIGFSA-N 1 0 398.551 2.701 3 0 GFAFRO CCN(C(=O)[C@@H]1CCC=C1C(=O)NCc1ccc(C(N)=[NH2+])cc1)c1ccccc1 ZINC000013493950 210066022 /nfs/dbraw/zinc/06/60/22/210066022.db2.gz TYBOHAPHMIGLFE-HXUWFJFHSA-N 1 0 390.487 2.976 1 0 GFAFRO [NH3+][C@H]1C[C@@H](N2Cc3nc(C(F)(F)F)[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F ZINC000096284067 211331376 /nfs/dbraw/zinc/33/13/76/211331376.db2.gz NRTUDFQDPVFTRM-MURWCNHISA-N 1 0 388.340 2.880 1 0 GFAFRO C[N@@H+]1CC[C@]23Cc4nc5c(O)cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095560458 211277448 /nfs/dbraw/zinc/27/74/48/211277448.db2.gz WKYUIXGZVZDIIN-GMKZXUHWSA-N 1 0 388.467 2.674 1 0 GFAFRO CN1C(=O)[C@@H]2C[C@@H]3[C@@H]4Nc5ccc(Cl)cc5C(C)(C)[C@@H]4C[N@@H+]3[C@H]2N(C)C1=O ZINC000066112035 211001848 /nfs/dbraw/zinc/00/18/48/211001848.db2.gz LEEFVVZQTDQNSU-MNGYRCLDSA-N 1 0 388.899 2.582 1 0 GFAFRO O=C(Nc1ccccc1N1CC[NH2+]CC1)c1cc(-c2ccc3c(c2)OCO3)on1 ZINC000084727514 136175101 /nfs/dbraw/zinc/17/51/01/136175101.db2.gz BIXJAPFHJDNHHQ-UHFFFAOYSA-N 1 0 392.415 2.732 1 0 GFAFRO COc1ccc(-c2nc3nc(C)c4c(n3n2)N(CCC[NH+]2CCCC2)CC4)cc1 ZINC000028020001 221667115 /nfs/dbraw/zinc/66/71/15/221667115.db2.gz VUTZKWAGHLIJJD-UHFFFAOYSA-N 1 0 392.507 2.957 1 0 GFAFRO Cn1cc(C2=C(c3c4ccccc4n4c3C[NH2+]CC4)C(=O)NC2=O)c2ccccc21 ZINC000013861123 210095614 /nfs/dbraw/zinc/09/56/14/210095614.db2.gz WGLDKILPHLGLGQ-UHFFFAOYSA-N 1 0 396.450 2.803 1 0 GFAFRO COc1ccc([C@@H]2Sc3ccccc3N(C[C@@H]3CCC[NH2+]3)C(=O)[C@@H]2O)cc1 ZINC000013650828 210075020 /nfs/dbraw/zinc/07/50/20/210075020.db2.gz IWOONNRFHVTOMK-BEVDRBHNSA-N 1 0 384.501 2.988 1 0 GFAFRO COc1ccccc1C=C1C[NH2+]CC2C1=NC(=O)N[C@@H]2c1ccccc1OC ZINC000096270598 211328558 /nfs/dbraw/zinc/32/85/58/211328558.db2.gz DXATVGLTSADZAU-RKZJEGACSA-N 1 0 377.444 2.999 1 0 GFAFRO CCOC(=O)N1CCC(C)(C[N@@H+]2CC[C@H](N3C(=O)Cc4ccccc43)C2)CC1 ZINC000095587942 211280400 /nfs/dbraw/zinc/28/04/00/211280400.db2.gz XYJGESNOBLCYIX-SFHVURJKSA-N 1 0 385.508 2.909 1 0 GFAFRO CS(=O)(=O)CCOc1ccc2c(c1)CCC1(CC[NH+](C3CCC3)CC1)O2 ZINC000082158234 211164029 /nfs/dbraw/zinc/16/40/29/211164029.db2.gz GDDACYSSEVBCQL-UHFFFAOYSA-N 1 0 379.522 2.822 1 0 GFAFRO CCCCCC[NH+]1CCN([C@H]2CN(Cc3ccc(C)cc3)S(=O)(=O)C2)CC1 ZINC000072135726 211074116 /nfs/dbraw/zinc/07/41/16/211074116.db2.gz YFEQTQSTKMYSHF-NRFANRHFSA-N 1 0 393.597 2.707 3 0 GFAFRO COc1cc(-n2cnc3ccc(OC4CC[NH+](C)CC4)cc32)sc1C(N)=O ZINC000066104964 211002360 /nfs/dbraw/zinc/00/23/60/211002360.db2.gz VHRWFKCDPVKNGE-UHFFFAOYSA-N 1 0 386.477 2.668 1 0 GFAFRO CCN(CC)C(=O)c1ncc(C2=CC3(CC[NH2+]CC3)Oc3ccccc32)cn1 ZINC000043076200 210806019 /nfs/dbraw/zinc/80/60/19/210806019.db2.gz XJMZTKMOFXBEGY-UHFFFAOYSA-N 1 0 378.476 2.905 1 0 GFAFRO CC[NH+](CC)C[C@H]1CCCCN1CC(=O)N1C[C@@H](C)C(=O)Nc2ccccc21 ZINC000023478192 210447390 /nfs/dbraw/zinc/44/73/90/210447390.db2.gz REKXQUNAUIKCRQ-QZTJIDSGSA-N 1 0 386.540 2.804 1 0 GFAFRO CC[C@@](O)(CCC[NH+]1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1 ZINC000013730912 210086008 /nfs/dbraw/zinc/08/60/08/210086008.db2.gz WZAOXRLRCQESBE-HXUWFJFHSA-N 1 0 376.451 2.955 1 0 GFAFRO NC(=O)[C@H]1CCC[C@@H](C[NH+]2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000013449308 210060928 /nfs/dbraw/zinc/06/09/28/210060928.db2.gz ICAWTAHWBSSMPY-WMLDXEAASA-N 1 0 398.334 2.867 1 0 GFAFRO COc1ccc2c(c1OC)C(=O)N/C2=C\c1cc2c(cc1CC[NH+](C)C)OCO2 ZINC000001846545 209229299 /nfs/dbraw/zinc/22/92/99/209229299.db2.gz ZMAHFZSTFDAVRW-SXGWCWSVSA-N 1 0 396.443 2.778 1 0 GFAFRO O=c1[nH]c([C@@H]2C[NH2+]C[C@H]2c2ccc(F)cc2)nc2ccc(-c3cn[nH]c3)cc12 ZINC000095590981 211279699 /nfs/dbraw/zinc/27/96/99/211279699.db2.gz MOUINQTZPZGTJV-ZWKOTPCHSA-N 1 0 375.407 2.923 1 0 GFAFRO O=c1ccnc2c(-c3nnc(N4CCC([NH+]5CCCCC5)CC4)s3)cccn12 ZINC000084757213 211174852 /nfs/dbraw/zinc/17/48/52/211174852.db2.gz NAMFPZSGABLQTE-UHFFFAOYSA-N 1 0 396.520 2.668 1 0 GFAFRO NC(=[NH2+])NCCCCc1nccc2c3ccc(Br)cc3n(O)c21 ZINC000072178855 211081254 /nfs/dbraw/zinc/08/12/54/211081254.db2.gz IWEPNARAXMZDRC-UHFFFAOYSA-N 1 0 376.258 2.995 1 0 GFAFRO [NH3+]CC(=O)N1CCn2c(nc(-c3cccc(F)c3)c2Nc2ccc(F)cc2)C1 ZINC000072109184 211070493 /nfs/dbraw/zinc/07/04/93/211070493.db2.gz UENKIJBSQWAMCX-UHFFFAOYSA-N 1 0 383.402 2.873 1 0 GFAFRO CN1CC[NH+](Cc2ccc(-c3cnc(N)nc3-c3ccccc3O)cc2)CC1 ZINC000071317924 211045650 /nfs/dbraw/zinc/04/56/50/211045650.db2.gz CPNZZKZUNKWMBL-UHFFFAOYSA-N 1 0 375.476 2.846 1 0 GFAFRO Cn1cc(-c2cnn3c2nc([C@@H]2CCC[NH2+]C2)cc3Nc2nccs2)cn1 ZINC000066101700 211002835 /nfs/dbraw/zinc/00/28/35/211002835.db2.gz FETYCYPVRKGWBL-GFCCVEGCSA-N 1 0 380.481 2.797 1 0 GFAFRO [NH3+][C@H]1CCCC(F)(F)[C@@H]1NC(=O)c1cc(-c2cnc3cccnn32)cs1 ZINC000096177975 338265412 /nfs/dbraw/zinc/26/54/12/338265412.db2.gz VQUYUSDGYQLMQE-XHDPSFHLSA-N 1 0 377.420 2.703 1 0 GFAFRO COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@H]([NH3+])Cc3cccc(F)c3)nc12 ZINC000095591273 211281362 /nfs/dbraw/zinc/28/13/62/211281362.db2.gz RVYJKUWZLONOCK-MRXNPFEDSA-N 1 0 379.395 2.703 1 0 GFAFRO NC(=O)Nc1cc(-c2ccc(F)cc2F)sc1C(=O)N[C@H]1CCC[NH2+]C1 ZINC000084671784 211172708 /nfs/dbraw/zinc/17/27/08/211172708.db2.gz LOOLBFKTZMRRBN-JTQLQIEISA-N 1 0 380.420 2.666 1 0 GFAFRO COC(=O)c1ccc(Cc2nn(C[C@H]3CCC[N@@H+]3C)c(=O)c3ccccc23)cc1 ZINC000071318811 211044886 /nfs/dbraw/zinc/04/48/86/211044886.db2.gz SHXAAVWRLZPGKQ-GOSISDBHSA-N 1 0 391.471 2.868 1 0 GFAFRO O=C1NCN(c2ccccc2)C12CC[NH+](Cc1ccc3nsnc3c1)CC2 ZINC000013864322 210096237 /nfs/dbraw/zinc/09/62/37/210096237.db2.gz QHTFQZNDPJWDIE-UHFFFAOYSA-N 1 0 379.489 2.620 1 0 GFAFRO [NH3+]CCOc1ccc(C(=O)N2CCC(N3c4ccccc4CCC3=O)CC2)cc1 ZINC000013832050 210094260 /nfs/dbraw/zinc/09/42/60/210094260.db2.gz GHVNTFNFZKZDAD-UHFFFAOYSA-N 1 0 393.487 2.608 1 0 GFAFRO C[NH+](C)CCc1c[nH]c2ccc(C[C@@H]3NC(=O)N(Cc4ccccc4)C3=O)cc12 ZINC000013603520 210072932 /nfs/dbraw/zinc/07/29/32/210072932.db2.gz RJNCDIBXVARWRT-NRFANRHFSA-N 1 0 390.487 2.935 1 0 GFAFRO CCN(C(=O)[C@H]1CCC=C1C(=O)NCc1ccc(C(N)=[NH2+])cc1)c1ccccc1 ZINC000013493951 210064456 /nfs/dbraw/zinc/06/44/56/210064456.db2.gz TYBOHAPHMIGLFE-FQEVSTJZSA-N 1 0 390.487 2.976 1 0 GFAFRO O=C1Nc2cccc3c2[C@@]1(CCCC[NH+]1CCN(c2ncccn2)CC1)CCC3 ZINC000013473697 210063096 /nfs/dbraw/zinc/06/30/96/210063096.db2.gz BYXJWMSTONFNEX-HSZRJFAPSA-N 1 0 391.519 2.995 1 0 GFAFRO Cc1nc2c(nc(-c3ccccc3)n2CCC[NH+](C)C)c(N2CCOCC2)n1 ZINC000007991801 209758080 /nfs/dbraw/zinc/75/80/80/209758080.db2.gz RKSCKALVQQWHRC-UHFFFAOYSA-N 1 0 380.496 2.590 1 0 GFAFRO CCOC(=O)N1[C@@H]2CC[C@H]1CC([NH2+]CCNC(=O)c1ccc(C)c(F)c1)C2 ZINC000084619943 211170904 /nfs/dbraw/zinc/17/09/04/211170904.db2.gz VORGPFXKYVZSDW-ALOPSCKCSA-N 1 0 377.460 2.605 1 0 GFAFRO C[NH2+]C[C@@H](O)[C@H](c1cccc(F)c1)n1c(=O)n(C(C)C)c2cccc(F)c21 ZINC000035950616 210702350 /nfs/dbraw/zinc/70/23/50/210702350.db2.gz XWEOTQVRTMMRCV-MSOLQXFVSA-N 1 0 375.419 2.832 1 0 GFAFRO Cc1nc2nc(N3CCOCC3)nn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058506391 581093228 /nfs/dbraw/zinc/09/32/28/581093228.db2.gz DWJDAXMTVQEVLG-UHFFFAOYSA-N 1 0 393.278 2.702 1 0 GFAFRO COc1ccc(S(=O)(=O)n2cc(CC[NH+](C)C)c3cc(OC)ccc32)cc1 ZINC000013864751 221293270 /nfs/dbraw/zinc/29/32/70/221293270.db2.gz OJPTTYMYFMZMRB-UHFFFAOYSA-N 1 0 388.489 3.000 1 0 GFAFRO Cc1[nH]c(=O)[nH]c(=S)c1C(=O)NC1[C@H]2CCCC[C@H]2[NH2+][C@@H]2CCCC[C@@H]12 ZINC000017256215 221382701 /nfs/dbraw/zinc/38/27/01/221382701.db2.gz ABTZKNNKLUKWHH-RQPOKHFESA-N 1 0 376.526 2.599 1 0 GFAFRO [NH3+]CCNC(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 ZINC000036518298 221860168 /nfs/dbraw/zinc/86/01/68/221860168.db2.gz IRLYTHFEAAIEGX-UHFFFAOYSA-N 1 0 386.835 2.643 1 0 GFAFRO C[NH+](C)C1CCN([C@@H](c2nnnn2Cc2ccccc2)c2ccc(F)cc2)CC1 ZINC000062225023 222066142 /nfs/dbraw/zinc/06/61/42/222066142.db2.gz OSTZVHOHQKFEFE-OAQYLSRUSA-N 1 0 394.498 2.976 1 0 GFAFRO [NH3+]CCC(=O)Nc1cccc2c(S(=O)(=O)c3cccc4ccccc43)n[nH]c21 ZINC000066112729 222137146 /nfs/dbraw/zinc/13/71/46/222137146.db2.gz OWHIEVZLTSBQQK-UHFFFAOYSA-N 1 0 394.456 2.836 1 0 GFAFRO O=S1(=O)N(CC[C@H]2C[NH2+]CCO2)c2c(cccc2F)N1c1ccccc1F ZINC000072120620 222206509 /nfs/dbraw/zinc/20/65/09/222206509.db2.gz MZTLLFJYLUUPPP-ZDUSSCGKSA-N 1 0 395.431 2.546 1 0 GFAFRO NC(=O)Nc1sc(-c2cccc(F)c2F)cc1C(=O)N[C@H]1CCC[NH2+]C1 ZINC000084671783 222319215 /nfs/dbraw/zinc/31/92/15/222319215.db2.gz KGCPPJKXODNFLM-VIFPVBQESA-N 1 0 380.420 2.666 1 0 GFAFRO COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CC[NH+]1CCCC1 ZINC000007991827 221022304 /nfs/dbraw/zinc/02/23/04/221022304.db2.gz PNWHUPHFEWELCI-UHFFFAOYSA-N 1 0 380.496 2.956 1 0 GFAFRO CC[NH+]1CCC(C(=O)Nc2nnc3[n-][nH+]c(-c4cccc(F)c4F)cc2-3)CC1 ZINC000012355074 221184047 /nfs/dbraw/zinc/18/40/47/221184047.db2.gz XMLJBPQUTWBABY-UHFFFAOYSA-N 1 0 386.406 2.969 1 0 GFAFRO CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(CNC(=O)Nc2cccc(Cl)c2)c1 ZINC000016955943 221373241 /nfs/dbraw/zinc/37/32/41/221373241.db2.gz RYHVUGVIPRGKFJ-UHFFFAOYSA-N 1 0 399.886 2.847 1 0 GFAFRO CCCCNS(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(N)=[NH2+])c2)cc1 ZINC000028101521 221667159 /nfs/dbraw/zinc/66/71/59/221667159.db2.gz HZUIVZJGOQFWRV-UHFFFAOYSA-N 1 0 389.481 2.693 1 0 GFAFRO NNc1[nH+]cnc2c1cnn2-c1ncnc2sc3c(c21)-c1ccccc1CC3 ZINC000043074189 221947102 /nfs/dbraw/zinc/94/71/02/221947102.db2.gz LSCVAMYDGMQFTO-UHFFFAOYSA-N 1 0 386.444 2.871 1 0 GFAFRO C[N@@H+]1CCCN([C@H](c2nnnn2Cc2ccccc2)c2ccc(F)cc2)CC1 ZINC000058583250 222054240 /nfs/dbraw/zinc/05/42/40/222054240.db2.gz PGNIUXGQLVHGHX-FQEVSTJZSA-N 1 0 380.471 2.587 1 0 GFAFRO C[NH+]1CCC(n2cc(C(N)=O)c3c2-c2nc(NC4CCCC4)ncc2CC3)CC1 ZINC000064539321 222072092 /nfs/dbraw/zinc/07/20/92/222072092.db2.gz DVXZIFWSUHATCY-UHFFFAOYSA-N 1 0 394.523 2.764 1 0 GFAFRO FC(F)(F)Oc1cccc(-n2nnc3ccc(NC4CC[NH2+]CC4)nc32)c1 ZINC000073293325 222269962 /nfs/dbraw/zinc/26/99/62/222269962.db2.gz KRZFOHDWKJHXLR-UHFFFAOYSA-N 1 0 378.358 2.878 1 0 GFAFRO C[NH2+][C@@H]1CCN(c2nc(N)nc3c4cc(Br)ccc4sc32)C1 ZINC000073386593 222271491 /nfs/dbraw/zinc/27/14/91/222271491.db2.gz IOPNAADUDMMVAZ-SECBINFHSA-N 1 0 378.299 2.987 1 0 GFAFRO CC/C=C/[C@@]12[C@H]3CC[N@H+]1[C@H]1C[C@@H]2O[C@@]32O/C(=C3/OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12 ZINC000070454857 560047843 /nfs/dbraw/zinc/04/78/43/560047843.db2.gz XNUWGEPKIOWLHQ-PMNXYVIBSA-N 1 0 385.460 2.866 1 0 biogenic,in-vitro GFAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)/C=C/c2cccnc2)CC1 ZINC000013526359 581096206 /nfs/dbraw/zinc/09/62/06/581096206.db2.gz QTPMSFPRKFKEHH-ZHACJKMWSA-N 1 0 394.519 2.822 1 0 GFAFRO CC1CCN(S(=O)(=O)c2ccc(NC(=O)C[NH2+]C3CCCCC3)cc2)CC1 ZINC000000902153 212193129 /nfs/dbraw/zinc/19/31/29/212193129.db2.gz MKTSPXMNKSFSLX-UHFFFAOYSA-N 1 0 393.553 2.968 3 0 GFAFRO CN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2C(=O)C[NH+](C)C)[C@@H]1CO ZINC000095878243 136182506 /nfs/dbraw/zinc/18/25/06/136182506.db2.gz LYVWMTSQDBFSME-HARLFGEKSA-N 1 0 379.504 2.616 1 0 GFAFRO CC[NH+](CC)CCNC(=O)c1cc2c(I)cccc2cn1 ZINC000040977566 221936660 /nfs/dbraw/zinc/93/66/60/221936660.db2.gz MPBOJNNJLBWVSO-UHFFFAOYSA-N 1 0 397.260 2.911 1 0 GFAFRO CCOCCn1nc(CC)c2nc(N3CC[NH2+]CC3)nc(Nc3ccccc3)c21 ZINC000049072526 581098225 /nfs/dbraw/zinc/09/82/25/581098225.db2.gz XIEAYYVLHOZOEO-UHFFFAOYSA-N 1 0 395.511 2.578 1 0 GFAFRO CS(=O)(=O)N1CCC([NH2+][C@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 ZINC000072100829 222206091 /nfs/dbraw/zinc/20/60/91/222206091.db2.gz JYLFJBUYLNEPFH-GOSISDBHSA-N 1 0 397.903 2.977 1 0 GFAFRO COc1ccccc1C(=O)NC[C@@]1(N2CC[NH+](C)CC2)CCc2ccccc2C1 ZINC000072179738 222216523 /nfs/dbraw/zinc/21/65/23/222216523.db2.gz DXJDRYFGOJIXGT-XMMPIXPASA-N 1 0 393.531 2.600 1 0 GFAFRO CC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(N2CC[C@@H]([N@H+]3CCC[C@@H]3C)C2)cc1 ZINC000169301298 222531672 /nfs/dbraw/zinc/53/16/72/222531672.db2.gz DHUOTSJELWOUBC-ZLGUVYLKSA-N 1 0 384.524 2.699 1 0 GFAFRO [NH3+][C@H]1CCCC(F)(F)[C@H]1NC(=O)c1cc(-c2cnc3cccnn32)cs1 ZINC000096177976 338266923 /nfs/dbraw/zinc/26/69/23/338266923.db2.gz VQUYUSDGYQLMQE-NHYWBVRUSA-N 1 0 377.420 2.703 1 0 GFAFRO [NH3+]CCNc1nc2nc(NCc3ccccc3)c(Cl)nc2c(N2CCCC2)n1 ZINC000001661813 212252488 /nfs/dbraw/zinc/25/24/88/212252488.db2.gz GSQNRAJKXMJSAD-UHFFFAOYSA-N 1 0 398.902 2.656 1 0 GFAFRO Cc1nc2c(nc(-c3ccccc3)n2[C@H](C)C[NH+](C)C)c(N2CCOCC2)n1 ZINC000007991846 221022515 /nfs/dbraw/zinc/02/25/15/221022515.db2.gz IJAKWMKRPYLNJT-OAHLLOKOSA-N 1 0 380.496 2.761 1 0 GFAFRO Cn1cc(-c2cnn3c2nc([C@H]2CCC[NH2+]C2)cc3Nc2nccs2)cn1 ZINC000066101702 222137956 /nfs/dbraw/zinc/13/79/56/222137956.db2.gz FETYCYPVRKGWBL-LBPRGKRZSA-N 1 0 380.481 2.797 1 0 GFAFRO CCCCCC[NH+]1CCN([C@@H]2CN(Cc3ccc(C)cc3)S(=O)(=O)C2)CC1 ZINC000072135725 222210560 /nfs/dbraw/zinc/21/05/60/222210560.db2.gz YFEQTQSTKMYSHF-OAQYLSRUSA-N 1 0 393.597 2.707 3 0 GFAFRO CCCS(=O)(=O)c1ccc2[nH]c(N3CC[NH2+][C@H](c4ccccc4)C3)nc2c1 ZINC000095574975 222356580 /nfs/dbraw/zinc/35/65/80/222356580.db2.gz YRUGRFUNIYAGBJ-IBGZPJMESA-N 1 0 384.505 2.898 1 0 GFAFRO Cc1cc(C)c2c(n1)sn(CC(=O)N1CCC([NH+]3CCCCC3)CC1)c2=O ZINC000005036164 220817612 /nfs/dbraw/zinc/81/76/12/220817612.db2.gz RZHFNSLEZMMOBV-UHFFFAOYSA-N 1 0 388.537 2.552 3 0 GFAFRO C[N@@H+]1CC[C@H](c2c(=O)cc(O)c3c(O)cc(SC(C)(C)C)oc2-3)[C@@H](O)C1 ZINC000014945069 221319739 /nfs/dbraw/zinc/31/97/39/221319739.db2.gz IUCLAKBWNSRBAI-HZMBPMFUSA-N 1 0 379.478 2.875 1 0 GFAFRO [NH3+][C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)c(F)cc1F ZINC000014958799 221321005 /nfs/dbraw/zinc/32/10/05/221321005.db2.gz DIRIFWIKLRTNMB-DYVFJYSZSA-N 1 0 392.377 2.719 1 0 in-vivo GFAFRO O=C(C[NH+]1CCC(c2ccccc2)CC1)N1CCc2cccc3c2[C@H]1CNC3=O ZINC000043178848 221949135 /nfs/dbraw/zinc/94/91/35/221949135.db2.gz ZIOARXINFVOVJJ-OAQYLSRUSA-N 1 0 389.499 2.735 1 0 GFAFRO CC(=O)N1C[C@@H]2C[N@@H+](CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 ZINC000049784709 222003415 /nfs/dbraw/zinc/00/34/15/222003415.db2.gz TUWONPCQQPXZAL-BDTNDASRSA-N 1 0 383.536 2.834 1 0 GFAFRO CC(C)Nc1nccc(N(CC2CC[NH2+]CC2)C(=O)c2ccc3c(c2)CCO3)n1 ZINC000049113940 581095338 /nfs/dbraw/zinc/09/53/38/581095338.db2.gz CDDWNPXQRGKOOC-UHFFFAOYSA-N 1 0 395.507 2.878 1 0 GFAFRO Cc1c(C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C[C@@H](O)C[NH2+]C(C)C ZINC000013555975 221272647 /nfs/dbraw/zinc/27/26/47/221272647.db2.gz HLLSNNTUXXLBMM-KRWDZBQOSA-N 1 0 399.516 2.599 1 0 GFAFRO COc1cc(Nc2nccc(-c3ccc(NCC[NH3+])nc3)n2)cc(OC)c1OC ZINC000026983604 221648579 /nfs/dbraw/zinc/64/85/79/221648579.db2.gz QNULKTUETCUJKC-UHFFFAOYSA-N 1 0 396.451 2.679 1 0 GFAFRO CCCCN(C(C)=O)c1c(CC)nc2ccc(C(=O)NCCC[NH+](C)C)cn21 ZINC000061925646 222063729 /nfs/dbraw/zinc/06/37/29/222063729.db2.gz SOCBDQMQEDGVTI-UHFFFAOYSA-N 1 0 387.528 2.731 3 0 GFAFRO Cn1nnnc1-c1ccc2c(c1)[C@H]([NH+]1CCN(C)CC1)Cc1ccccc1S2 ZINC000064549003 222074206 /nfs/dbraw/zinc/07/42/06/222074206.db2.gz NHCPMAKOQMYGRA-GOSISDBHSA-N 1 0 392.532 2.873 1 0 GFAFRO C[NH+]1CCC(C(=O)N2Cc3c(NC(=O)c4ccsc4)n[nH]c3C2(C)C)CC1 ZINC000071315856 222180148 /nfs/dbraw/zinc/18/01/48/222180148.db2.gz YYOQLHOTDBEPGW-UHFFFAOYSA-N 1 0 387.509 2.643 1 0 GFAFRO COc1c(F)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([NH3+])CC2 ZINC000073292980 222269750 /nfs/dbraw/zinc/26/97/50/222269750.db2.gz ZPKRBSLNTZAOAS-ZDUSSCGKSA-N 1 0 375.396 2.833 1 0 GFAFRO C[N@@H+]1C[C@@H]2C[C@H]1CN2Cc1nc2c3cc(Br)ccc3oc2c(=O)[nH]1 ZINC000084713478 222320651 /nfs/dbraw/zinc/32/06/51/222320651.db2.gz UQQRRLPBVIAHKF-QWRGUYRKSA-N 1 0 389.253 2.732 1 0 GFAFRO CNC(=O)N1CCC[C@@H]([C@H](C)Nc2nccc(-n3cnc4ccccc43)n2)C1 ZINC000045320832 581097371 /nfs/dbraw/zinc/09/73/71/581097371.db2.gz GUANBVMXZMYPLN-LSDHHAIUSA-N 1 0 379.468 2.667 1 0 GFAFRO CC[C@H]1C[N@@H+]2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C=C(\OC)C(=O)OC ZINC000085509962 291120097 /nfs/dbraw/zinc/12/00/97/291120097.db2.gz CHASADHUGZYMJT-LJMJVRINSA-N 1 0 384.476 2.700 1 0 biogenic,in-vitro GFAFRO C[N@@H+]1CC[C@@H](c2c(=O)cc(O)c3c(O)cc(SC(C)(C)C)oc2-3)[C@@H](O)C1 ZINC000014945067 221318866 /nfs/dbraw/zinc/31/88/66/221318866.db2.gz IUCLAKBWNSRBAI-YGRLFVJLSA-N 1 0 379.478 2.875 1 0 GFAFRO C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc32)CC1)c1ccc(Cl)cc1 ZINC000095581144 136182314 /nfs/dbraw/zinc/18/23/14/136182314.db2.gz RCUDMUZVZCVJCO-ZDUSSCGKSA-N 1 0 398.898 2.786 1 0 GFAFRO O=c1c2cc(Cl)ccc2n(Cc2ccccc2)c(=O)n1CC1CC[NH2+]CC1 ZINC000095559278 222354521 /nfs/dbraw/zinc/35/45/21/222354521.db2.gz CPSHQPFDMBTDCP-UHFFFAOYSA-N 1 0 383.879 2.865 1 0 GFAFRO CC[NH+](CC)C[C@@H](O)Cn1ccc2c(c1=O)C(=O)O[C@@]2(C)CCc1ccccc1 ZINC000096909516 222429749 /nfs/dbraw/zinc/42/97/49/222429749.db2.gz CCYYRIRDVPAGJO-JPYJTQIMSA-N 1 0 398.503 2.569 1 0 GFAFRO CC[C@H]1C[N@@H+]2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@H]1/C(=C\OC)C(=O)OC ZINC000085643660 291120115 /nfs/dbraw/zinc/12/01/15/291120115.db2.gz DAXYUDFNWXHGBE-QSHLLEFGSA-N 1 0 384.476 2.700 1 0 biogenic,in-vitro GFAFRO CCN(CC)S(=O)(=O)c1ccc(C(=O)O[C@@H]2CCCC[C@@H]2C[NH+](C)C)cc1 ZINC000003181723 203988685 /nfs/dbraw/zinc/98/86/85/203988685.db2.gz IOABODANLFEQFE-IEBWSBKVSA-N 1 0 396.553 2.994 3 0 GFAFRO COc1ccc([C@H]2C[N+](=O)O[C@H](OC3CCCC3)[C@@H]2OC(C)=O)cc1OC ZINC000005857696 204153879 /nfs/dbraw/zinc/15/38/79/204153879.db2.gz NGRNZGVMHYJOQM-LZQZEXGQSA-N 1 0 379.409 2.531 1 0 GFAFRO O[C@H]1c2ccc(F)cc2C[C@H]1[NH+]1CCC(O)(c2cccc3c2OCCO3)CC1 ZINC000013471794 204491475 /nfs/dbraw/zinc/49/14/75/204491475.db2.gz CNUDKIHAKDLGRP-QUCCMNQESA-N 1 0 385.435 2.539 1 0 GFAFRO CCc1nc2ccccc2c(=O)n1CCCNC(=O)C1=CC(C)(C)[NH2+]C1(C)C ZINC000040466950 205066148 /nfs/dbraw/zinc/06/61/48/205066148.db2.gz PZDUYAKJADSRGR-UHFFFAOYSA-N 1 0 382.508 2.552 1 0 GFAFRO NC(=O)c1cnc(N[C@H]2CC[C@H]([NH3+])CC2)c2nc(-c3ccc(Cl)cc3)cn21 ZINC000101677346 205624000 /nfs/dbraw/zinc/62/40/00/205624000.db2.gz DIVVQJIIRBQSMU-OKILXGFUSA-N 1 0 384.871 2.830 1 0 GFAFRO Oc1cccc(-c2nc3c(C4CC[NH2+]CC4)c[nH]c3c(N3CCOCC3)n2)c1 ZINC000049124709 132436477 /nfs/dbraw/zinc/43/64/77/132436477.db2.gz AXBOUXRBOUYXCZ-UHFFFAOYSA-N 1 0 379.464 2.634 1 0 GFAFRO c1[nH]nc2cccc(-c3nc(N4CCOCC4)nc4c3CCN4c3cc[nH+]cc3)c12 ZINC000095596007 136182575 /nfs/dbraw/zinc/18/25/75/136182575.db2.gz FTERFRVZARDIFW-UHFFFAOYSA-N 1 0 399.458 2.946 1 0 GFAFRO NC(=O)c1sc2nc(NCC[NH3+])nc(-c3ccc(Cl)c(Cl)c3)c2c1N ZINC000073387143 222271210 /nfs/dbraw/zinc/27/12/10/222271210.db2.gz CGJFBVAQFCVHQT-UHFFFAOYSA-N 1 0 397.291 2.717 1 0 GFAFRO COC(=O)[C@]1(c2ccc(Cl)cc2)C[C@H]1C[NH+]1CCN(c2ccccn2)CC1 ZINC000036286674 205010734 /nfs/dbraw/zinc/01/07/34/205010734.db2.gz BRQLSMYVLSQFBJ-UWJYYQICSA-N 1 0 385.895 2.988 1 0 GFAFRO NC(=O)c1cnc(NC[C@@H]2CCC[NH2+]C2)n2cc(-c3ccc(Cl)cc3)nc12 ZINC000096269923 205553590 /nfs/dbraw/zinc/55/35/90/205553590.db2.gz MDPIEVAHTVKPRT-GFCCVEGCSA-N 1 0 384.871 2.560 1 0 GFAFRO CO[C@](C)(C(C)C)[C@@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc43)n2)CC[NH2+]1 ZINC000095583450 136182293 /nfs/dbraw/zinc/18/22/93/136182293.db2.gz PXRPXQKBRGMQJJ-HRAATJIYSA-N 1 0 398.486 2.998 1 0 GFAFRO CNC(=O)N1CCC[C@@H]([C@@H](C)Nc2nccc(-n3cnc4ccccc43)n2)C1 ZINC000045320836 581097433 /nfs/dbraw/zinc/09/74/33/581097433.db2.gz GUANBVMXZMYPLN-HUUCEWRRSA-N 1 0 379.468 2.667 1 0 GFAFRO NC(=[NH2+])c1ccc2oc(C[C@H](C(=O)[O-])c3ccc(O[C@H]4CC[NH2+]C4)cc3)cc2c1 ZINC000013735914 204510323 /nfs/dbraw/zinc/51/03/23/204510323.db2.gz BUZIFYFUSBPIJE-HKUYNNGSSA-N 1 0 393.443 2.868 1 0 GFAFRO C[NH+]1CCN(c2ccc3[nH]c(-c4c(N)c5ccc(F)cc5[nH]c4=O)nc3c2)CC1 ZINC000038238950 205035827 /nfs/dbraw/zinc/03/58/27/205035827.db2.gz KTZAHPAGCSCZTG-UHFFFAOYSA-N 1 0 392.438 2.545 1 0 GFAFRO CCC(=O)O[C@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1OC(=O)CC)OCO5 ZINC000040410245 205064738 /nfs/dbraw/zinc/06/47/38/205064738.db2.gz FHZQSULZQZRVBO-GUGJDKNPSA-N 1 0 399.443 2.670 1 0 GFAFRO C[N@@H+]1CCC=C([C@H]2CN(S(=O)(=O)c3cc(Cl)ccc3Cl)CCO2)C1 ZINC000040429247 205065169 /nfs/dbraw/zinc/06/51/69/205065169.db2.gz BWQTYVMVAMFHSY-OAHLLOKOSA-N 1 0 391.320 2.645 1 0 GFAFRO CC(C)[NH2+]C[C@@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O ZINC000049034996 205125730 /nfs/dbraw/zinc/12/57/30/205125730.db2.gz ZLLRZVQIIORCDV-KRWDZBQOSA-N 1 0 375.494 2.639 1 0 GFAFRO Cn1cc(-c2cnn3c2nc([C@H]2CCC[NH2+]C2)c(-c2ccsc2)c3N)cn1 ZINC000060327541 205179989 /nfs/dbraw/zinc/17/99/89/205179989.db2.gz MIMVFNINRFTKFF-LBPRGKRZSA-N 1 0 379.493 2.908 1 0 GFAFRO CNc1c2[nH]c(-c3cnn(C4CC[NH+](C)CC4)c3)nc2ncc1Br ZINC000084602254 205395542 /nfs/dbraw/zinc/39/55/42/205395542.db2.gz MERPPDGMBNDZGS-UHFFFAOYSA-N 1 0 390.289 2.892 1 0 GFAFRO Nc1ncc(-c2cnn(C3CC[NH2+]CC3)c2)cc1-c1nc2cc(O)ccc2o1 ZINC000084655063 205397451 /nfs/dbraw/zinc/39/74/51/205397451.db2.gz RFUWJIIPTNCIRI-UHFFFAOYSA-N 1 0 376.420 2.966 1 0 GFAFRO O=C(Nc1cccc(F)c1)NC1(C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)CCCCC1 ZINC000004981932 204099997 /nfs/dbraw/zinc/09/99/97/204099997.db2.gz CDISWVAETGXUAI-GOSISDBHSA-N 1 0 388.487 2.957 3 0 GFAFRO O=C(C[NH+]1CCC(c2ccccc2)CC1)N1CCc2cccc3c2[C@@H]1CNC3=O ZINC000043178847 205081671 /nfs/dbraw/zinc/08/16/71/205081671.db2.gz ZIOARXINFVOVJJ-NRFANRHFSA-N 1 0 389.499 2.735 1 0 GFAFRO C[C@H]1CCC[C@H](C)[NH+]1C[C@@H](O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000045189486 205093264 /nfs/dbraw/zinc/09/32/64/205093264.db2.gz ZYNKPRJYGBZGAV-YDHLFZDLSA-N 1 0 394.459 2.608 1 0 GFAFRO NS(=O)(=O)c1cccc(-c2cc3ccncc3cc2OC2CC[NH2+]CC2)c1 ZINC000040938645 205075187 /nfs/dbraw/zinc/07/51/87/205075187.db2.gz YRJJHSHJVQPPNR-UHFFFAOYSA-N 1 0 383.473 2.680 1 0 GFAFRO CN(C)C(=O)[C@@H](Cc1ccccn1)C[NH+]1CCC2(CC1)OCCc1ccsc12 ZINC000084672551 205398097 /nfs/dbraw/zinc/39/80/97/205398097.db2.gz FCFFIEPLNCDDSF-SFHVURJKSA-N 1 0 399.560 2.954 1 0 GFAFRO CC(=O)c1cc(NC(=O)Cc2ccccc2)ccc1OC[C@H](O)C[NH2+]C(C)C ZINC000169334083 205828855 /nfs/dbraw/zinc/82/88/55/205828855.db2.gz OVGMVSSQEGZDKY-LJQANCHMSA-N 1 0 384.476 2.808 1 0 GFAFRO [NH3+]C1CN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc54)c3c2)C1 ZINC000045355965 205095822 /nfs/dbraw/zinc/09/58/22/205095822.db2.gz PEENLCMAOCPFKF-UHFFFAOYSA-N 1 0 378.457 2.696 1 0 GFAFRO C[N@@H+]1CCC=C([C@H]2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CCO2)C1 ZINC000040954967 205075608 /nfs/dbraw/zinc/07/56/08/205075608.db2.gz UHJVTQSGLLNIIE-LJQANCHMSA-N 1 0 378.538 2.636 1 0 GFAFRO C[NH+](C)[C@H]1CCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)C1 ZINC000003943236 204022196 /nfs/dbraw/zinc/02/21/96/204022196.db2.gz LYWLFOKRWJGIJX-AWEZNQCLSA-N 1 0 388.475 2.794 1 0 GFAFRO COc1ccc(OC)c(-c2cc(-c3ccncc3)nc(N3CC[NH+](C)CC3)n2)c1 ZINC000028476049 204875677 /nfs/dbraw/zinc/87/56/77/204875677.db2.gz QODLLKVTHMBAIM-UHFFFAOYSA-N 1 0 391.475 2.975 1 0 GFAFRO C[C@H]([NH3+])C(=O)Nc1nc2c(s1)CC[C@@H]2C(=O)N[C@@H]1CCCc2ccccc21 ZINC000045245307 205094284 /nfs/dbraw/zinc/09/42/84/205094284.db2.gz PBFOTDPMLSLTEY-TUKIKUTGSA-N 1 0 384.505 2.652 1 0 GFAFRO CS(=O)(=O)N1CCC([NH2+][C@@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 ZINC000072100828 205303573 /nfs/dbraw/zinc/30/35/73/205303573.db2.gz JYLFJBUYLNEPFH-SFHVURJKSA-N 1 0 397.903 2.977 1 0 GFAFRO NC(=O)Nc1sc(-c2ccc(F)cc2F)cc1C(=O)N[C@H]1CCC[NH2+]C1 ZINC000084689328 205398626 /nfs/dbraw/zinc/39/86/26/205398626.db2.gz DWASDKDOIWOGQZ-JTQLQIEISA-N 1 0 380.420 2.666 1 0 GFAFRO [NH3+]C1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc32)CC1 ZINC000084405605 136174884 /nfs/dbraw/zinc/17/48/84/136174884.db2.gz WPDHASUWSYKMLT-UHFFFAOYSA-N 1 0 383.883 2.830 1 0 GFAFRO CC[NH+]1CCC(C(=O)N2Cc3c(NC(=O)CC(C)C)n[nH]c3C2(C)C)CC1 ZINC000071316282 222180645 /nfs/dbraw/zinc/18/06/45/222180645.db2.gz NCSLRHGXEKHUGV-UHFFFAOYSA-N 1 0 375.517 2.704 1 0 GFAFRO CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ncc(F)cc32)c1C ZINC000028528792 581095729 /nfs/dbraw/zinc/09/57/29/581095729.db2.gz CNSVELLIZAGTKG-YBEGLDIGSA-N 1 0 399.470 2.730 1 0 GFAFRO COc1cc2c[n+]3c(cc2c(CO)c1OC)-c1c(cc2c(c1OC)OCO2)CC3 ZINC000013310119 291122034 /nfs/dbraw/zinc/12/20/34/291122034.db2.gz YBDPGYNCDXZFOS-UHFFFAOYSA-N 1 0 396.419 2.597 1 0 biogenic,in-vitro GFAFRO CCOC(=O)C[C@@H]1CCc2cc(NC(=O)c3ccc(C(N)=[NH2+])cc3)ccc2C1=O ZINC000003982107 204022108 /nfs/dbraw/zinc/02/21/08/204022108.db2.gz OHMTXUSDWJYTHD-INIZCTEOSA-N 1 0 393.443 2.921 1 0 GFAFRO CC[NH+](CC)CCn1c2nc(C)nc(N3CCOCC3)c2nc1-c1ccccc1 ZINC000007991867 204257906 /nfs/dbraw/zinc/25/79/06/204257906.db2.gz BILWQMIGXVVHDY-UHFFFAOYSA-N 1 0 394.523 2.980 1 0 GFAFRO NS(=O)(=O)Cc1ccc(-c2cc3ccncc3cc2OC2CC[NH2+]CC2)cc1 ZINC000040409964 205065250 /nfs/dbraw/zinc/06/52/50/205065250.db2.gz AKTVIHKKGSLCNW-UHFFFAOYSA-N 1 0 397.500 2.821 1 0 GFAFRO NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OC[C@@H]2CCC[NH2+]C2)cc1 ZINC000040410418 205065950 /nfs/dbraw/zinc/06/59/50/205065950.db2.gz YYCVMZMWSRQJQI-OAHLLOKOSA-N 1 0 397.500 2.928 1 0 GFAFRO CCCCn1nnc2cc3c4c(cccc4C(=O)N(CCC[NH+](C)C)C3=O)c21 ZINC000082153191 205390074 /nfs/dbraw/zinc/39/00/74/205390074.db2.gz CDIILIISLKWYOH-UHFFFAOYSA-N 1 0 379.464 2.932 1 0 GFAFRO C[NH+](C)CCC(=O)Nc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12 ZINC000084615296 205395852 /nfs/dbraw/zinc/39/58/52/205395852.db2.gz RISGDPZHROSWOU-UHFFFAOYSA-N 1 0 381.461 2.795 1 0 GFAFRO NC(=O)Nc1cc(-c2cccc(F)c2F)sc1C(=O)N[C@H]1CCC[NH2+]C1 ZINC000084689327 205398302 /nfs/dbraw/zinc/39/83/02/205398302.db2.gz GPLOHUXGQDIQEW-VIFPVBQESA-N 1 0 380.420 2.666 1 0 GFAFRO O=S(=O)(c1n[nH]c2cc(N3CC[NH2+]CC3)ccc21)c1cccc2ccccc21 ZINC000064436953 136156677 /nfs/dbraw/zinc/15/66/77/136156677.db2.gz QZLYHSLVARKEML-UHFFFAOYSA-N 1 0 392.484 2.959 1 0 GFAFRO CNc1ncc2c(n1)C[C@@H](C[NH+]1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O ZINC000045321275 205094320 /nfs/dbraw/zinc/09/43/20/205094320.db2.gz QALOBVQQEGVYCI-CQSZACIVSA-N 1 0 396.466 2.997 1 0 GFAFRO CNC(=O)Cn1c2ccccc2n(C2CC[NH+](C3CCCCCC3)CC2)c1=O ZINC000049053599 205124815 /nfs/dbraw/zinc/12/48/15/205124815.db2.gz XWFLEYFEKNLMEU-UHFFFAOYSA-N 1 0 384.524 2.909 1 0 GFAFRO Cn1cc(-c2cnn3c2nc([C@H]2CCC[NH2+]C2)c(-c2cccs2)c3N)cn1 ZINC000060327803 205180177 /nfs/dbraw/zinc/18/01/77/205180177.db2.gz HWVNKNIQOWTEQJ-LBPRGKRZSA-N 1 0 379.493 2.908 1 0 GFAFRO NS(=O)(=O)c1ccc(Nc2nc([C@H]([NH3+])Cc3ccc(F)cc3)cs2)cc1 ZINC000061926895 205184911 /nfs/dbraw/zinc/18/49/11/205184911.db2.gz ZCRSHAHUGRQYJU-OAHLLOKOSA-N 1 0 392.481 2.916 3 0 GFAFRO O=C1NCC2(CC[NH2+]CC2)c2[nH]c(-c3ccnc(-c4ccccc4F)n3)cc21 ZINC000071333933 205281991 /nfs/dbraw/zinc/28/19/91/205281991.db2.gz REBLJHSDQODSAN-UHFFFAOYSA-N 1 0 377.423 2.642 1 0 GFAFRO C[NH+]1CCN(C2(CNC(=O)c3ccccc3Cl)Cc3ccccc3C2)CC1 ZINC000072177360 205317018 /nfs/dbraw/zinc/31/70/18/205317018.db2.gz FUFRFDSLHONUPN-UHFFFAOYSA-N 1 0 383.923 2.855 1 0 GFAFRO CC[C@@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000169347758 205830368 /nfs/dbraw/zinc/83/03/68/205830368.db2.gz YNHIQKSBIVCIOK-AOJHCPBWSA-N 1 0 397.515 2.774 1 0 GFAFRO O=S(=O)(c1ccccc1Cl)n1cc2c3c1cccc3N1CC[NH2+]C[C@@H]1C2 ZINC000118364505 136192282 /nfs/dbraw/zinc/19/22/82/136192282.db2.gz PJALJOKVVODHLM-AWEZNQCLSA-N 1 0 387.892 2.866 1 0 GFAFRO Cc1cc2ncc(N3C[C@H](C[NH3+])[C@@H](c4cc(F)ccc4F)CC3=O)c(C)n2n1 ZINC000169312417 136197185 /nfs/dbraw/zinc/19/71/85/136197185.db2.gz HACBGESEWXAWQO-ZFWWWQNUSA-N 1 0 385.418 2.720 1 0 GFAFRO COC1=C2C(=C[C@H](OC)[C@H]1OC)CC[C@H]([NH+](C)C)c1cc(=O)c(OC)ccc12 ZINC000027714654 207330853 /nfs/dbraw/zinc/33/08/53/207330853.db2.gz PJBSGYGSQRXHOS-NBHGPNQESA-N 1 0 387.476 2.779 1 0 GFAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1cccn1C)CC2 ZINC000028100610 207334222 /nfs/dbraw/zinc/33/42/22/207334222.db2.gz WTCJUYCGWAYPAJ-UHFFFAOYSA-N 1 0 399.535 2.534 1 0 GFAFRO CC[NH2+]C[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029417316 207362438 /nfs/dbraw/zinc/36/24/38/207362438.db2.gz CXNAKWIKEHZMNI-INIZCTEOSA-N 1 0 393.491 2.776 1 0 GFAFRO COC(=O)CCCOc1ccc[n+]2c1C(CC(N)=O)[C@@H](C)[C@H]2Cc1ccccc1 ZINC000053650929 207723191 /nfs/dbraw/zinc/72/31/91/207723191.db2.gz KZDWTURLQLVJQI-VQIMIIECSA-N 1 0 396.487 2.538 1 0 GFAFRO CNC(=O)CN1Cc2c(nc(C)c(C[NH3+])c2-c2ccc(Cl)cc2Cl)C1=O ZINC000072317599 222225826 /nfs/dbraw/zinc/22/58/26/222225826.db2.gz LUDLSGUXLBEWMJ-UHFFFAOYSA-N 1 0 393.274 2.524 1 0 GFAFRO COc1cc(CCCN2C(=S)NC[C@@H]2CCCC[NH3+])cc(OC)c1OC ZINC000015952981 207069360 /nfs/dbraw/zinc/06/93/60/207069360.db2.gz GZZJGTUVFGNJAC-HNNXBMFYSA-N 1 0 381.542 2.744 3 0 GFAFRO O=C1Nc2ccccc2C2=N[C@@H](C[NH2+]C3CCN(Cc4ccccc4)CC3)CN21 ZINC000022940656 207267095 /nfs/dbraw/zinc/26/70/95/207267095.db2.gz LXMVTGMMESIRBY-IBGZPJMESA-N 1 0 389.503 2.917 1 0 GFAFRO CC(C)C(O)=C1C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000028104609 207334204 /nfs/dbraw/zinc/33/42/04/207334204.db2.gz WXJKTTVGVITSOL-XWGGYKFUSA-N 1 0 395.499 2.862 1 0 GFAFRO COc1cc2[nH+]c3c(c(N)c2cc1OC)CC[C@@H](CNC(=O)c1ccco1)C3 ZINC000027550453 207327321 /nfs/dbraw/zinc/32/73/21/207327321.db2.gz SGZPGIWGYCHZFH-GFCCVEGCSA-N 1 0 381.432 2.962 1 0 GFAFRO O=S1(=O)NCc2ccccc2N1C1CC[NH+]([C@@H]2CCc3ccccc3C2)CC1 ZINC000028387543 207341189 /nfs/dbraw/zinc/34/11/89/207341189.db2.gz WAYITSUZOXRFOB-OAQYLSRUSA-N 1 0 397.544 2.863 1 0 GFAFRO O=S(=O)(c1cn([C@@H]2CC[NH2+]C2)c2ncccc12)c1cccc2cccnc21 ZINC000028862270 207350092 /nfs/dbraw/zinc/35/00/92/207350092.db2.gz SRQPELDDXIRLNJ-OAHLLOKOSA-N 1 0 378.457 2.952 1 0 GFAFRO CC(C)C[C@@H]1CCC[N@@H+]1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc21 ZINC000028891902 207350477 /nfs/dbraw/zinc/35/04/77/207350477.db2.gz OKVHTTCXTTYJSU-OALUTQOASA-N 1 0 390.549 2.990 1 0 GFAFRO CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1F ZINC000029416261 207361926 /nfs/dbraw/zinc/36/19/26/207361926.db2.gz LMTRFDCZKQRTOU-DMEQXSTQSA-N 1 0 392.427 2.592 1 0 GFAFRO COc1ccc2c(c1)[nH]c1c2[C@H](O)[C@]2(O)C[N@@H+]3CCC[C@H]3CN2[C@@H]1C=C(C)C ZINC000096902992 208327193 /nfs/dbraw/zinc/32/71/93/208327193.db2.gz YZJBCQWDGRNRAY-UPOGBMBOSA-N 1 0 383.492 2.699 1 0 GFAFRO C[NH+](C)CCOc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F ZINC000100817936 208380599 /nfs/dbraw/zinc/38/05/99/208380599.db2.gz CHRNADDYZDTRIK-UHFFFAOYSA-N 1 0 393.365 2.982 1 0 GFAFRO c1[nH]nc2cc(-c3nc(N4CCOCC4)nc4c3CCN4c3cc[nH+]cc3)ccc12 ZINC000095596118 136182541 /nfs/dbraw/zinc/18/25/41/136182541.db2.gz DBHISPJFBQLTJO-UHFFFAOYSA-N 1 0 399.458 2.946 1 0 GFAFRO COc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)CC(F)(F)F)C2)CC1 ZINC000061688103 537070774 /nfs/dbraw/zinc/07/07/74/537070774.db2.gz AJNUDTINQHWBPX-HNNXBMFYSA-N 1 0 385.430 2.761 3 0 GFAFRO CC[NH+](CC)CCCNC(=O)/C(=C\c1cccn1C)NC(=O)c1cccs1 ZINC000004983703 206579549 /nfs/dbraw/zinc/57/95/49/206579549.db2.gz XTWFLQNQQSOKEV-BMRADRMJSA-N 1 0 388.537 2.706 3 0 GFAFRO COc1cccc2c1C[C@H]([NH2+]CCCCN1C(=O)c3ccccc3C1=O)CO2 ZINC000012356246 206889262 /nfs/dbraw/zinc/88/92/62/206889262.db2.gz FVFQQWRAUZNCPU-HNNXBMFYSA-N 1 0 380.444 2.665 1 0 GFAFRO CC(C)[C@@H]([NH3+])C(=O)NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000027878243 207331424 /nfs/dbraw/zinc/33/14/24/207331424.db2.gz STPXTKFTNZXSJF-GOSISDBHSA-N 1 0 387.867 2.609 1 0 GFAFRO CO[C@]12C=C[C@@]3(C[C@]14CCC[C@H]4O)[C@@H]1Cc4ccc(O)c5c4[C@]3(CC[N@@H+]1C)[C@@H]2O5 ZINC000029208891 207359048 /nfs/dbraw/zinc/35/90/48/207359048.db2.gz VAGUZCYSBGOWIA-RIGSFYRDSA-N 1 0 395.499 2.528 1 0 GFAFRO CC[NH2+]C[C@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029417319 207362394 /nfs/dbraw/zinc/36/23/94/207362394.db2.gz CXNAKWIKEHZMNI-MRXNPFEDSA-N 1 0 393.491 2.776 1 0 GFAFRO Cc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3[NH3+])ncc2C(N)=O)c1 ZINC000072123120 207975847 /nfs/dbraw/zinc/97/58/47/207975847.db2.gz DNSZJAFGHJNCIE-UONOGXRCSA-N 1 0 376.411 2.555 1 0 GFAFRO Cc1ccc(S(=O)(=O)n2ccc3c2cccc3CN2CC[NH+](C)CC2)cc1 ZINC000095564060 208232073 /nfs/dbraw/zinc/23/20/73/208232073.db2.gz MIJGAIKJGYXJSB-UHFFFAOYSA-N 1 0 383.517 2.934 1 0 GFAFRO O=C(NCCC[NH+]1CCCC1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O ZINC000020531092 207201520 /nfs/dbraw/zinc/20/15/20/207201520.db2.gz NBVFDNGGSOUFFB-OAQYLSRUSA-N 1 0 377.488 2.986 1 0 GFAFRO COc1ccc([C@@H]2Sc3cc(F)ccc3N(CC[NH+](C)C)C(=O)[C@H]2O)cc1 ZINC000027727740 207330610 /nfs/dbraw/zinc/33/06/10/207330610.db2.gz VFPTVCDWPKNPCA-OALUTQOASA-N 1 0 390.480 2.937 1 0 GFAFRO C[NH+](C)CCCn1nc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1)=NC2 ZINC000027324342 207324007 /nfs/dbraw/zinc/32/40/07/207324007.db2.gz XIAFSBCFOBIDRV-UHFFFAOYSA-N 1 0 395.894 2.990 1 0 GFAFRO CC(C)[C@@H]1CCCC[N@@H+]1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc21 ZINC000028892067 207351296 /nfs/dbraw/zinc/35/12/96/207351296.db2.gz LRAZVNRECMJRGW-ICSRJNTNSA-N 1 0 390.549 2.990 1 0 GFAFRO NC(=O)c1ncc(N[C@H]2CC[C@H]([NH3+])CC2)c2nc(-c3ccc(Cl)cc3)cn21 ZINC000101677352 208394780 /nfs/dbraw/zinc/39/47/80/208394780.db2.gz DJXPMLBJIXXVFI-OKILXGFUSA-N 1 0 384.871 2.830 1 0 GFAFRO CC[NH2+]C[C@@](O)(CCCCCCCCC[C@@H]1CC[C@@H](O)[C@H](C)[NH2+]1)CC(=O)[O-] ZINC000085488288 291120048 /nfs/dbraw/zinc/12/00/48/291120048.db2.gz BBHSCULAZJXZJF-QEUVDIPISA-N 1 0 386.577 2.814 1 0 biogenic,in-vitro GFAFRO CNC(=[NH2+])N1C=C[C@H](C[NH2+]C)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])C[C@H]4C=CC[C@H](CC1)[C@]342 ZINC000103524943 291120528 /nfs/dbraw/zinc/12/05/28/291120528.db2.gz GBOTYAJSMKXMGZ-YAWSHKFXSA-N 1 0 396.535 2.569 1 0 biogenic,in-vitro GFAFRO [NH3+][C@@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@H]1c1cc(F)c(F)cc1F ZINC000014958803 207034941 /nfs/dbraw/zinc/03/49/41/207034941.db2.gz DIRIFWIKLRTNMB-SUMWQHHRSA-N 1 0 392.377 2.719 1 0 GFAFRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2cccs2)c2ccc(F)cc2)CC1 ZINC000019528013 207130756 /nfs/dbraw/zinc/13/07/56/207130756.db2.gz BGAZRVSACKQUFI-GOSISDBHSA-N 1 0 386.500 2.649 3 0 GFAFRO CC[NH+](CC)C[C@@H]1CCCCN1CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C ZINC000022863734 207263107 /nfs/dbraw/zinc/26/31/07/207263107.db2.gz CNAPNWNCRWDJDE-ROUUACIJSA-N 1 0 386.540 2.947 1 0 GFAFRO CCOC(=O)C1=C(O)C[C@]23CC[N@H+](CC4CC4)[C@H](Cc4ccc(O)cc42)[C@@H]3C1 ZINC000028109278 207334707 /nfs/dbraw/zinc/33/47/07/207334707.db2.gz NGDXDQSSXJGFDM-RKCFAAOBSA-N 1 0 383.488 2.829 1 0 GFAFRO Cn1nc(-c2ccc(C(=O)NCC[NH+](C)C)cc2)s/c1=N\C1CCCCC1 ZINC000028391739 207340705 /nfs/dbraw/zinc/34/07/05/207340705.db2.gz SZNZUZROGZEZQD-XDOYNYLZSA-N 1 0 387.553 2.673 1 0 GFAFRO C[NH+]1CCN(c2cccc(NC(=O)Nc3csc(-c4ccncc4)n3)n2)CC1 ZINC000028826945 207350097 /nfs/dbraw/zinc/35/00/97/207350097.db2.gz VSFIYAYRTKMILQ-UHFFFAOYSA-N 1 0 395.492 2.996 1 0 GFAFRO Brc1cnn2c1nc([C@H]1CCC[NH2+]C1)cc2NCc1cccnc1 ZINC000028958964 207353558 /nfs/dbraw/zinc/35/35/58/207353558.db2.gz XETHRXRKOYUSND-ZDUSSCGKSA-N 1 0 387.285 2.966 1 0 GFAFRO C[NH2+]CCc1cn(C2=C(c3c[nH]c4ccccc43)C(=O)NC2=O)c2ccccc12 ZINC000029125773 207356233 /nfs/dbraw/zinc/35/62/33/207356233.db2.gz NKHVDDSWPRPDRK-UHFFFAOYSA-N 1 0 384.439 2.909 1 0 GFAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OCc1cc(C)no1 ZINC000029340425 207361029 /nfs/dbraw/zinc/36/10/29/207361029.db2.gz WBMWOBIZAUXEHQ-UHFFFAOYSA-N 1 0 380.876 2.869 1 0 GFAFRO C[NH+](C)C[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029411266 207362582 /nfs/dbraw/zinc/36/25/82/207362582.db2.gz JYAQSAVMVPPYHP-INIZCTEOSA-N 1 0 393.491 2.728 1 0 GFAFRO CNC(=O)c1ccc(-c2ccc3c(c2)CCN(CC[NH+]2CCCC2)C3=O)cc1 ZINC000059114534 207782332 /nfs/dbraw/zinc/78/23/32/207782332.db2.gz YPBPMHNGMUTNFM-UHFFFAOYSA-N 1 0 377.488 2.807 1 0 GFAFRO C[NH2+][C@@H]1CCN(c2nc(N)nc3c4ccc(Br)cc4sc32)C1 ZINC000073196011 208035015 /nfs/dbraw/zinc/03/50/15/208035015.db2.gz GFXPKLGUXGHHMU-SECBINFHSA-N 1 0 378.299 2.987 1 0 GFAFRO O=S(=O)(c1ccccc1Cl)n1cc2c3c1cccc3N1CC[NH2+]C[C@H]1C2 ZINC000118364502 136192226 /nfs/dbraw/zinc/19/22/26/136192226.db2.gz PJALJOKVVODHLM-CQSZACIVSA-N 1 0 387.892 2.866 1 0 GFAFRO c1ccc2c(c1)CC[C@@H]2Nc1nc(Nc2ccncc2)nc(N2CC[NH2+]CC2)n1 ZINC000045245399 581092424 /nfs/dbraw/zinc/09/24/24/581092424.db2.gz QVDAOKRYVCHBRV-SFHVURJKSA-N 1 0 388.479 2.519 1 0 GFAFRO CCN(CC)c1cc(N2C[C@H]([NH3+])[C@@H](c3cc(F)c(F)cc3F)CC2=O)ncn1 ZINC000036310926 581095205 /nfs/dbraw/zinc/09/52/05/581095205.db2.gz UMLISSSVRDFDRY-WBMJQRKESA-N 1 0 393.413 2.588 1 0 GFAFRO CCOC(=O)C[C@H]1CCc2cc(NC(=O)c3ccc(C(N)=[NH2+])cc3)ccc2C1=O ZINC000013914798 207005152 /nfs/dbraw/zinc/00/51/52/207005152.db2.gz OHMTXUSDWJYTHD-MRXNPFEDSA-N 1 0 393.443 2.921 1 0 GFAFRO O=C1COc2ccc(-c3nnc(N4CCC([NH+]5CCCCC5)CC4)s3)cc2N1 ZINC000084670582 208095343 /nfs/dbraw/zinc/09/53/43/208095343.db2.gz ARKLWSACFFZBIQ-UHFFFAOYSA-N 1 0 399.520 2.991 1 0 GFAFRO CC(C)[N@@H+]1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1 ZINC000095576585 208234731 /nfs/dbraw/zinc/23/47/31/208234731.db2.gz XDHQVHVOFHWRNB-SFHVURJKSA-N 1 0 380.496 2.949 1 0 in-vitro GFAFRO C[NH2+]Cc1cc(=O)oc2cc(OS(=O)(=O)c3cccc(Cl)c3)ccc12 ZINC000095585786 208236918 /nfs/dbraw/zinc/23/69/18/208236918.db2.gz LKOVLLARVUQHIJ-UHFFFAOYSA-N 1 0 379.821 2.934 1 0 GFAFRO CCC[N@H+](CCN1CCN(c2ncccn2)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000064415648 136156652 /nfs/dbraw/zinc/15/66/52/136156652.db2.gz QPFPLXIMWCZMQV-OAQYLSRUSA-N 1 0 395.551 2.574 1 0 GFAFRO CC(C)(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CC[NH2+]CC3)cn2)n1 ZINC000064528455 535156302 /nfs/dbraw/zinc/15/63/02/535156302.db2.gz LVRQXJFWSSIJHJ-UHFFFAOYSA-N 1 0 378.484 2.712 1 0 GFAFRO CC(C)(C)[NH2+]CC(=O)N1CCC[C@H]1C(=O)c1nnc(C2(C)CCCCC2)o1 ZINC000028823409 581094301 /nfs/dbraw/zinc/09/43/01/581094301.db2.gz FUBPVAQFPHIDBI-AWEZNQCLSA-N 1 0 376.501 2.853 1 0 GFAFRO COc1ccc2c3c1O[C@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@@]42C=C[C@]1(OC)[C@@H](C(C)=O)C2 ZINC000001639232 206388600 /nfs/dbraw/zinc/38/86/00/206388600.db2.gz DGSADVAMZWFCMP-TUWUHUFZSA-N 1 0 381.472 2.505 1 0 GFAFRO Cc1[nH]c(=O)[nH]c(=S)c1C(=O)NC1[C@H]2CCCC[C@H]2[NH2+][C@H]2CCCC[C@@H]12 ZINC000017256208 207087376 /nfs/dbraw/zinc/08/73/76/207087376.db2.gz ABTZKNNKLUKWHH-HZWJRBNISA-N 1 0 376.526 2.599 1 0 GFAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1cccnc1)CC2 ZINC000028090715 207334723 /nfs/dbraw/zinc/33/47/23/207334723.db2.gz KMJUSLJSIQPVPU-UHFFFAOYSA-N 1 0 397.519 2.591 1 0 GFAFRO CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1ccccc1F ZINC000029416263 207362575 /nfs/dbraw/zinc/36/25/75/207362575.db2.gz LMTRFDCZKQRTOU-QTIQAUKSSA-N 1 0 392.427 2.592 1 0 GFAFRO CNC(=O)Cn1cc2[nH]c(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c-2c1=O ZINC000096285850 208303312 /nfs/dbraw/zinc/30/33/12/208303312.db2.gz CXZGZTKUARYIDS-UHFFFAOYSA-N 1 0 393.274 2.524 1 0 GFAFRO Cc1[nH]c2c(c1C(=O)NCC[NH+](C)C)CCC/C2=C1/C(=O)Nc2ccc(F)cc21 ZINC000096284774 208303415 /nfs/dbraw/zinc/30/34/15/208303415.db2.gz CARLZFLTQJQGIP-CYVLTUHYSA-N 1 0 396.466 2.953 1 0 GFAFRO CCCC[C@]1(CO)C[C@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CC[N@@H+]3C)[C@@H](O5)[C@@H]1O ZINC000025998254 207309266 /nfs/dbraw/zinc/30/92/66/207309266.db2.gz FUENFDZJVVFQJQ-YPHURBNOSA-N 1 0 387.520 2.504 1 0 GFAFRO CCOC(=O)COc1c(I)cc(C(C)(C)C)cc1C[NH3+] ZINC000027846565 207332126 /nfs/dbraw/zinc/33/21/26/207332126.db2.gz SUQVNLCMFFCUEJ-UHFFFAOYSA-N 1 0 391.249 2.989 1 0 GFAFRO CC(C)(C)[C@@H]1CCC[N@@H+]1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc21 ZINC000028891865 207352071 /nfs/dbraw/zinc/35/20/71/207352071.db2.gz DCEXLYUJIXLNHO-PXNSSMCTSA-N 1 0 390.549 2.990 1 0 GFAFRO C[NH+]1CCC(Nc2ncc(C(N)=O)c3nc(-c4ccc(Cl)cc4)cn32)CC1 ZINC000096269925 208301007 /nfs/dbraw/zinc/30/10/07/208301007.db2.gz MHNWMZVHCKXWBT-UHFFFAOYSA-N 1 0 384.871 2.655 1 0 GFAFRO C[NH+]1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(N)c4)[nH]n3)cc2)CC1 ZINC000072179564 136167437 /nfs/dbraw/zinc/16/74/37/136167437.db2.gz FGVKFVXORZWYDJ-UHFFFAOYSA-N 1 0 376.464 2.663 1 0 GFAFRO Cc1ccc(N2N=[O+]C(=O)C2CN2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000103194323 136190852 /nfs/dbraw/zinc/19/08/52/136190852.db2.gz MCWXXMHWJGEDEY-UHFFFAOYSA-O 1 0 385.875 2.941 1 0 GFAFRO C[NH+]1CCN(CCCN2c3ccccc3O[C@@H](Cc3ccccc3)C2=O)CC1 ZINC000169324426 136197161 /nfs/dbraw/zinc/19/71/61/136197161.db2.gz QHSJDHSSQHQEGN-QFIPXVFZSA-N 1 0 379.504 2.661 1 0 GFAFRO COc1c(O)ccc(CCC(=O)C[C@H](O)CCCO)c1-c1ccc(C[NH3+])cc1 ZINC000085597475 291121178 /nfs/dbraw/zinc/12/11/78/291121178.db2.gz OUQQFAOHAXMFFG-GOSISDBHSA-N 1 0 387.476 2.552 1 0 biogenic,in-vitro GFAFRO COc1cc(CNC(=S)NCCc2ccc(Cl)cc2)ccc1OCC[NH3+] ZINC000001548138 209332031 /nfs/dbraw/zinc/33/20/31/209332031.db2.gz HDRFKJZUJQBRMH-UHFFFAOYSA-N 1 0 393.940 2.893 1 0 GFAFRO Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CC[NH3+])c3c2)CC1 ZINC000000837633 209270972 /nfs/dbraw/zinc/27/09/72/209270972.db2.gz DWSOZYFSYVOVOC-UHFFFAOYSA-N 1 0 392.503 2.705 1 0 GFAFRO [NH3+]C[C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)ccc1F ZINC000169312423 211633513 /nfs/dbraw/zinc/63/35/13/211633513.db2.gz OQDIWJLBGXDEKC-HOCLYGCPSA-N 1 0 388.414 2.827 1 0 GFAFRO C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H]([NH+]1CCOCC1)[C@@H]2O ZINC000073417596 211127749 /nfs/dbraw/zinc/12/77/49/211127749.db2.gz JLCVYEPFHBMBFB-QGZPSTLZSA-N 1 0 375.553 2.982 1 0 GFAFRO CCOc1ccccc1-n1c(CN2CCC[NH2+]CC2)nc2ccccc2c1=O ZINC000072124540 211072186 /nfs/dbraw/zinc/07/21/86/211072186.db2.gz KQKLUZQUFDIROG-UHFFFAOYSA-N 1 0 378.476 2.580 1 0 GFAFRO NC(=[NH2+])NCCC[C@H](NC(=O)c1cccc2ccccc21)C(=O)c1nccs1 ZINC000036184947 210714321 /nfs/dbraw/zinc/71/43/21/210714321.db2.gz VFSIIAOEAPQSEF-INIZCTEOSA-N 1 0 395.488 2.541 1 0 GFAFRO c1ccc2c(c1)CC[C@H]2Nc1nc(Nc2ccncc2)nc(N2CC[NH2+]CC2)n1 ZINC000045245400 581092430 /nfs/dbraw/zinc/09/24/30/581092430.db2.gz QVDAOKRYVCHBRV-GOSISDBHSA-N 1 0 388.479 2.519 1 0 GFAFRO C[C@H]([C@H]([NH3+])C(=O)N1CCC(F)(F)C1)C1CCC(c2cccc3ncnn32)CC1 ZINC000028824473 581094914 /nfs/dbraw/zinc/09/49/14/581094914.db2.gz KNWLGOHITUGUED-HKLFFYFNSA-N 1 0 391.466 2.834 1 0 GFAFRO NC(=[NH2+])c1ccc2oc(C[C@@H](C(=O)[O-])c3ccc(O[C@H]4CC[NH2+]C4)cc3)cc2c1 ZINC000013735911 210087086 /nfs/dbraw/zinc/08/70/86/210087086.db2.gz BUZIFYFUSBPIJE-PKOBYXMFSA-N 1 0 393.443 2.868 1 0 GFAFRO O=c1[nH]c2ccccc2c(=O)n1CC[NH+]1CCC(Cc2ccc(F)cc2)CC1 ZINC000013731476 210086032 /nfs/dbraw/zinc/08/60/32/210086032.db2.gz FYESUPNCEQFNOM-UHFFFAOYSA-N 1 0 381.451 2.784 1 0 GFAFRO NC(=[NH2+])c1ccc2oc([C@@H](Cc3ccc(O[C@H]4CC[NH2+]C4)cc3)C(=O)[O-])cc2c1 ZINC000013735952 210085730 /nfs/dbraw/zinc/08/57/30/210085730.db2.gz MPFABBYVBCPCKC-ZWKOTPCHSA-N 1 0 393.443 2.868 1 0 GFAFRO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc(O)c(OC)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000014719380 209193416 /nfs/dbraw/zinc/19/34/16/209193416.db2.gz QRYQVCQRVMGDEO-FKBYEOEOSA-N 1 0 382.460 2.935 1 0 in-vitro GFAFRO COc1cc(F)c(C(=O)N[C@@H]2C3CC[NH+](CC3)[C@H]2Cc2cccnc2)c(F)c1 ZINC000095577667 211278962 /nfs/dbraw/zinc/27/89/62/211278962.db2.gz FZZUWACJRQRLAZ-AZUAARDMSA-N 1 0 387.430 2.804 1 0 GFAFRO COc1cc2c3c(n(CCC[NH+](C)C)c(=O)c2cc1OC)-c1ccncc1C3=O ZINC000084618555 211170647 /nfs/dbraw/zinc/17/06/47/211170647.db2.gz BRKFIXIKEQOAOV-UHFFFAOYSA-N 1 0 393.443 2.577 1 0 GFAFRO CCOC(=O)C[C@@]12C=C[C@@H](OC(C)=O)[C@H]3c4cc5c(cc4C[N@@H+](CC1)[C@@H]32)OCO5 ZINC000073388726 211127344 /nfs/dbraw/zinc/12/73/44/211127344.db2.gz MOJLTGVFSIJGFJ-ZINXYGQCSA-N 1 0 399.443 2.528 1 0 GFAFRO O=S1(=O)N(CC[C@@H]2C[NH2+]CCO2)c2ccccc2N1c1ccc(F)cc1F ZINC000072120635 211072665 /nfs/dbraw/zinc/07/26/65/211072665.db2.gz GRFGQBNGPFNYCF-CQSZACIVSA-N 1 0 395.431 2.546 1 0 GFAFRO O=S1(=O)N(CC[C@@H]2C[NH2+]CCO2)c2cc(F)ccc2N1c1ccccc1F ZINC000072120641 211070796 /nfs/dbraw/zinc/07/07/96/211070796.db2.gz VOAKSCZKUWRXKS-CQSZACIVSA-N 1 0 395.431 2.546 1 0 GFAFRO COc1ccc([C@H]2Sc3cc(F)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2O)cc1 ZINC000027727733 221660043 /nfs/dbraw/zinc/66/00/43/221660043.db2.gz VFPTVCDWPKNPCA-RTBURBONSA-N 1 0 390.480 2.937 1 0 GFAFRO O=Cc1ccccc1-c1cccn([C@@H](C[N@H+]2CC[C@@H](O)C2)c2ccccc2)c1=O ZINC000013488487 210063445 /nfs/dbraw/zinc/06/34/45/210063445.db2.gz RCERLLBHZQVWIV-OFNKIYASSA-N 1 0 388.467 2.984 1 0 GFAFRO NC(=O)c1cnc(N[C@H]2CCC[NH2+]C2)c2nc(-c3ccc4ccccc4c3)cn21 ZINC000096269919 211327811 /nfs/dbraw/zinc/32/78/11/211327811.db2.gz JKFQIDJSSIINNY-KRWDZBQOSA-N 1 0 386.459 2.812 1 0 GFAFRO C[NH2+]C[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N(C(C)C)C[C@H]1C ZINC000095872366 211281817 /nfs/dbraw/zinc/28/18/17/211281817.db2.gz YLVBORLKUXXNST-BEFAXECRSA-N 1 0 396.491 2.801 1 0 GFAFRO O=C1NCC2(C[NH2+]C2)c2oc3c(c21)CCc1cnc(-c2cccc(F)c2)cc1-3 ZINC000072110250 211068973 /nfs/dbraw/zinc/06/89/73/211068973.db2.gz WNLOCCXVPMELDQ-UHFFFAOYSA-N 1 0 375.403 2.831 1 0 GFAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN2CC[C@H]([NH+]3CCCC3)[C@H]1C2 ZINC000071295765 211044120 /nfs/dbraw/zinc/04/41/20/211044120.db2.gz FUZIOWPRBHSDET-ZWKOTPCHSA-N 1 0 382.335 2.917 1 0 GFAFRO O=S(=O)(c1cn([C@H]2CC[NH2+]C2)c2ncccc12)c1cccc2cccnc21 ZINC000028862272 210534541 /nfs/dbraw/zinc/53/45/41/210534541.db2.gz SRQPELDDXIRLNJ-HNNXBMFYSA-N 1 0 378.457 2.952 1 0 GFAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@](C)(CC)O2 ZINC000014966333 210136974 /nfs/dbraw/zinc/13/69/74/210136974.db2.gz RNPYGOUJOKJBQI-NRFANRHFSA-N 1 0 399.495 2.801 1 0 GFAFRO CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncccc21 ZINC000095572244 211279152 /nfs/dbraw/zinc/27/91/52/211279152.db2.gz KXWWMQRXUZFAKE-PCCBWWKXSA-N 1 0 395.503 2.526 1 0 GFAFRO Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)NCC[NH2+]CC2 ZINC000071318924 211045551 /nfs/dbraw/zinc/04/55/51/211045551.db2.gz ONSZXRWGRDRNEL-UHFFFAOYSA-N 1 0 380.492 2.597 1 0 GFAFRO Cc1ncc(-c2cnn3c2nc([C@@H]2CCC[NH2+]C2)c(Br)c3N)s1 ZINC000066100795 211002017 /nfs/dbraw/zinc/00/20/17/211002017.db2.gz UHWJFOMTKXVUFY-SECBINFHSA-N 1 0 393.314 2.973 1 0 GFAFRO CCN(CC)S(=O)(=O)c1ccc([C@H](c2ccccc2)N2CC[NH2+]CC2)cc1 ZINC000022939774 210430539 /nfs/dbraw/zinc/43/05/39/210430539.db2.gz BVBMPXYNTVNBOJ-NRFANRHFSA-N 1 0 387.549 2.712 1 0 GFAFRO CCC[N@H+](CCN1CCN(c2ncccn2)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000064415649 136156690 /nfs/dbraw/zinc/15/66/90/136156690.db2.gz QPFPLXIMWCZMQV-NRFANRHFSA-N 1 0 395.551 2.574 1 0 GFAFRO CC(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCC[NH2+]C3)c(NC(N)=O)s2)cc1 ZINC000040424074 221923505 /nfs/dbraw/zinc/92/35/05/221923505.db2.gz LILZBQJGXXRVSP-AWEZNQCLSA-N 1 0 386.477 2.590 1 0 GFAFRO Nc1cccc(-c2cccn([C@H](C[N@@H+]3CC[C@@H](O)C3)c3ccccc3)c2=O)c1 ZINC000013488464 210063193 /nfs/dbraw/zinc/06/31/93/210063193.db2.gz ZHNRRDSELDXVDH-IFMALSPDSA-N 1 0 375.472 2.754 1 0 GFAFRO CC[C@@H]1C[N@@H+]2CC[C@]34c5ccccc5-n5c3c(cc(C(=O)OC)c5=O)[C@H]1C[C@H]24 ZINC000013310435 209193051 /nfs/dbraw/zinc/19/30/51/209193051.db2.gz SISNJMQUMOSGQC-PEYHYLNSSA-N 1 0 376.456 2.825 1 0 GFAFRO C[N@@H+]1CC[C@]23Cc4[nH]c5cc(=O)ccc-5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095558692 211277594 /nfs/dbraw/zinc/27/75/94/211277594.db2.gz YLPGZTHHQFAOAG-WXFUMESZSA-N 1 0 388.467 2.674 1 0 GFAFRO Nc1ccc2nc(-c3cc(-c4cnn(C5CC[NH2+]CC5)c4)cnc3N)oc2c1 ZINC000084652467 211173320 /nfs/dbraw/zinc/17/33/20/211173320.db2.gz YUOGCICHWDJBLS-UHFFFAOYSA-N 1 0 375.436 2.842 1 0 GFAFRO COC(=O)C1=C2Nc3ccccc3[C@@]23CC[N@@H+]2CC=C[C@@]([C@@H](C)OC(C)=O)(C1)[C@H]23 ZINC000084615180 211171049 /nfs/dbraw/zinc/17/10/49/211171049.db2.gz YBXUUELSZBVEKX-HZTRNQAASA-N 1 0 394.471 2.763 1 0 GFAFRO COc1ccccc1C(=O)NC[C@]1(N2CC[NH+](C)CC2)CCc2ccccc2C1 ZINC000072179739 211082190 /nfs/dbraw/zinc/08/21/90/211082190.db2.gz DXJDRYFGOJIXGT-DEOSSOPVSA-N 1 0 393.531 2.600 1 0 GFAFRO C[NH+](C)[C@@H]1CCCN([C@H](c2nnnn2Cc2ccccc2)c2ccc(F)cc2)C1 ZINC000062225031 210934756 /nfs/dbraw/zinc/93/47/56/210934756.db2.gz IXIZVBISXXXRIK-RTWAWAEBSA-N 1 0 394.498 2.976 1 0 GFAFRO O=S(=O)(c1ccc(Cl)cc1)n1cc2c3c1cccc3N1CC[NH2+]C[C@@H]1C2 ZINC000169351350 136197286 /nfs/dbraw/zinc/19/72/86/136197286.db2.gz UUAAWZUEHMOCBC-HNNXBMFYSA-N 1 0 387.892 2.866 1 0 GFAFRO CNC(=O)N1CCC[C@H]([C@H](C)Nc2nccc(-n3cnc4ccccc43)n2)C1 ZINC000045320840 581097438 /nfs/dbraw/zinc/09/74/38/581097438.db2.gz GUANBVMXZMYPLN-GJZGRUSLSA-N 1 0 379.468 2.667 1 0 GFAFRO COc1cc2c(cc1OC)C(=O)C[C@@H](C[NH+]1CCN(c3ccccn3)CC1)C2 ZINC000013589200 210070541 /nfs/dbraw/zinc/07/05/41/210070541.db2.gz XGKXPQMZVGRMDJ-INIZCTEOSA-N 1 0 381.476 2.666 1 0 GFAFRO NC(=O)c1cnc(N[C@H]2CC[C@@H]([NH3+])CC2)c2nc(-c3ccc(Cl)cc3)cn21 ZINC000101677378 211402566 /nfs/dbraw/zinc/40/25/66/211402566.db2.gz DIVVQJIIRBQSMU-HDJSIYSDSA-N 1 0 384.871 2.830 1 0 GFAFRO CSc1nn(-c2ccccc2)c2cc(NC(=O)CCN3CC[NH2+]CC3)ccc21 ZINC000072175276 211081400 /nfs/dbraw/zinc/08/14/00/211081400.db2.gz NSHVDBCPOQJLDG-UHFFFAOYSA-N 1 0 395.532 2.981 1 0 GFAFRO [NH3+]CCCC(=O)N1CCCN(C(=O)c2cc3c(cn2)sc2ccccc23)CC1 ZINC000026834458 210504445 /nfs/dbraw/zinc/50/44/45/210504445.db2.gz UIGMMWODZSZNOH-UHFFFAOYSA-N 1 0 396.516 2.863 1 0 GFAFRO CN1CCN2c3c(cccc31)[C@@H]1C[N@@H+](CCNC(=O)c3ccc(F)cc3)CC[C@@H]12 ZINC000169309777 136197195 /nfs/dbraw/zinc/19/71/95/136197195.db2.gz LYOXRYZFGVMNBM-PMACEKPBSA-N 1 0 394.494 2.683 1 0 GFAFRO CCOc1ccc(F)c(CCNC(=S)N[n+]2ccc(Cl)cn2)c1Cl ZINC000027429345 581095792 /nfs/dbraw/zinc/09/57/92/581095792.db2.gz BTRLKRGVCIXAMP-UHFFFAOYSA-O 1 0 390.291 2.874 1 0 GFAFRO COCCN(C)c1nc2nc(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)n2n1 ZINC000058506513 581096201 /nfs/dbraw/zinc/09/62/01/581096201.db2.gz KRWYTIWWBMYZRH-UHFFFAOYSA-N 1 0 395.294 2.948 1 0 GFAFRO COC(=O)c1c2c3c(c4cc(OC)c(OC)cc4n3C(=O)CC2)c2c1C[NH2+]CC2 ZINC000013558724 210067099 /nfs/dbraw/zinc/06/70/99/210067099.db2.gz WYGQAWOOBVONHO-UHFFFAOYSA-N 1 0 394.427 2.830 1 0 GFAFRO C[NH2+][C@H]1CCN(c2nc(N)nc3c4ccc(Br)cc4sc32)C1 ZINC000073167339 211125680 /nfs/dbraw/zinc/12/56/80/211125680.db2.gz GFXPKLGUXGHHMU-VIFPVBQESA-N 1 0 378.299 2.987 1 0 GFAFRO Cn1c2c(c3c1C1(C[NH2+]C1)CNC3=O)CCc1cnc(-c3ccccc3F)cc1-2 ZINC000072110252 211070014 /nfs/dbraw/zinc/07/00/14/211070014.db2.gz RWTCBSWLANXVDA-UHFFFAOYSA-N 1 0 388.446 2.576 1 0 GFAFRO Nc1ccc(-c2c[nH]c3ccc(-c4cncc(N5CC[NH2+]CC5)n4)cc32)c(F)n1 ZINC000073138087 136171451 /nfs/dbraw/zinc/17/14/51/136171451.db2.gz JBHWJIFAFZAYFD-UHFFFAOYSA-N 1 0 389.438 2.818 1 0 GFAFRO [NH3+]CCCCCCCc1ccc(CCc2ccc(O)c(OC[C@H](O)CO)c2)o1 ZINC000085624444 291122925 /nfs/dbraw/zinc/12/29/25/291122925.db2.gz CPBHSCUXJWMWCM-GOSISDBHSA-N 1 0 391.508 2.954 1 0 biogenic,in-vitro GFAFRO COc1cc2c(cc1OC)C(=O)N(c1ccc(OCC[NH+]3CCCC3)cc1)C2=O ZINC000001639171 209334706 /nfs/dbraw/zinc/33/47/06/209334706.db2.gz BUTFOWCWBBFYMG-UHFFFAOYSA-N 1 0 396.443 2.979 1 0 GFAFRO O=S1(=O)N(CC[C@@H]2C[NH2+]CCO2)c2c(cccc2F)N1c1ccccc1F ZINC000072120619 211072300 /nfs/dbraw/zinc/07/23/00/211072300.db2.gz MZTLLFJYLUUPPP-CYBMUJFWSA-N 1 0 395.431 2.546 1 0 GFAFRO NC(=[NH2+])N1CCc2ccc(OCC3CCN(c4ccccc4N)CC3)cc2C1 ZINC000028336719 210525899 /nfs/dbraw/zinc/52/58/99/210525899.db2.gz UHUZMOLBOOQOEK-UHFFFAOYSA-N 1 0 379.508 2.816 1 0 GFAFRO COc1nn(-c2ccccc2)c2cc(N3CCN(C4CC[NH2+]CC4)CC3)ccc21 ZINC000072177198 136167470 /nfs/dbraw/zinc/16/74/70/136167470.db2.gz BTTVJKUPEPLYOO-UHFFFAOYSA-N 1 0 391.519 2.908 1 0 GFAFRO CC[C@H]1C[N@@H+]2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@H]1/C(=C/OC)C(=O)OC ZINC000222359251 212115221 /nfs/dbraw/zinc/11/52/21/212115221.db2.gz DAXYUDFNWXHGBE-YYLXQIFPSA-N 1 0 384.476 2.700 1 0 GFAFRO CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C[NH+]2CCCC2)C1 ZINC000003800861 220664740 /nfs/dbraw/zinc/66/47/40/220664740.db2.gz IMYIXKWHJNYXNZ-MRXNPFEDSA-N 1 0 398.334 2.691 1 0 GFAFRO COc1cc(COC[C@@H](c2ccccc2)N2CC[NH2+]CC2)cc(OC)c1OC ZINC000022926804 221576447 /nfs/dbraw/zinc/57/64/47/221576447.db2.gz XZQROZSCHKOGLE-IBGZPJMESA-N 1 0 386.492 2.876 1 0 GFAFRO [NH3+]CC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn32)c1 ZINC000028344048 221675573 /nfs/dbraw/zinc/67/55/73/221675573.db2.gz QIPSHGIBCKRHDJ-UHFFFAOYSA-N 1 0 377.429 2.586 1 0 GFAFRO COc1ccc2cc3[n+](cc2c1OCCCO)CCc1cc2c(cc1-3)OCO2 ZINC000064527031 222071936 /nfs/dbraw/zinc/07/19/36/222071936.db2.gz YOZCQCKVTPXXTN-UHFFFAOYSA-N 1 0 380.420 2.849 1 0 GFAFRO CC(C)COc1ccccc1-n1c(CN2CC[NH2+]CC2)nc2ccccc2c1=O ZINC000072124340 222208925 /nfs/dbraw/zinc/20/89/25/222208925.db2.gz DDZYBRMWOKGCHN-UHFFFAOYSA-N 1 0 392.503 2.826 1 0 GFAFRO CCOC(=O)N1CCC([N@H+]2C[C@H]3CN(C(=O)c4ccccc4C)C[C@H]3C2)CC1 ZINC000073162038 222266624 /nfs/dbraw/zinc/26/66/24/222266624.db2.gz AEEXMFJFLATESA-HDICACEKSA-N 1 0 385.508 2.620 1 0 GFAFRO [NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cnnc3ccccc32)CC1 ZINC000064540815 136157009 /nfs/dbraw/zinc/15/70/09/136157009.db2.gz ZUEHQYQGGOAIRP-GOSISDBHSA-N 1 0 395.894 2.502 1 0 GFAFRO Cc1cc(NC(=O)N2CCN(C)CC2)ccc1N1CC[C@@H]([N@H+]2CCC[C@@H]2C)C1 ZINC000059260770 222055500 /nfs/dbraw/zinc/05/55/00/222055500.db2.gz XIGBTIXFXCZLOP-AZUAARDMSA-N 1 0 385.556 2.837 1 0 GFAFRO C[N@@H+]1CCCN([C@@H](c2nnnn2Cc2ccccc2)c2ccc(F)cc2)CC1 ZINC000167766475 222531248 /nfs/dbraw/zinc/53/12/48/222531248.db2.gz PGNIUXGQLVHGHX-HXUWFJFHSA-N 1 0 380.471 2.587 1 0 GFAFRO CC(C)C[C@H]1CN(c2ccc(C3CC3)c(C(=O)c3cccnc3N)n2)CC[NH2+]1 ZINC000084653351 136175068 /nfs/dbraw/zinc/17/50/68/136175068.db2.gz CQBKEYNDDXJYNG-INIZCTEOSA-N 1 0 379.508 2.992 1 0 GFAFRO C[N@H+](CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)CCc1ccccc1 ZINC000028525963 221678047 /nfs/dbraw/zinc/67/80/47/221678047.db2.gz OPVCQQIBZYSXFB-NRFANRHFSA-N 1 0 377.488 2.940 1 0 GFAFRO CC(C)Cn1c(C[NH3+])c(-c2ccccc2)c2ccc(OCC(N)=O)cc2c1=O ZINC000072104872 222205333 /nfs/dbraw/zinc/20/53/33/222205333.db2.gz XNACBBGLIAJNJM-UHFFFAOYSA-N 1 0 379.460 2.647 1 0 GFAFRO C[NH+]1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000095560682 222355146 /nfs/dbraw/zinc/35/51/46/222355146.db2.gz YJSPJSQJMSUAFL-UHFFFAOYSA-N 1 0 387.480 2.765 1 0 GFAFRO c1[nH]nc2ccc(-c3nc(N4CCOCC4)nc4c3CCN4c3cc[nH+]cc3)cc12 ZINC000095596603 136182573 /nfs/dbraw/zinc/18/25/73/136182573.db2.gz MSGIVBOEPDXJJK-UHFFFAOYSA-N 1 0 399.458 2.946 1 0 GFAFRO Cn1nnc(-c2ccc3c(c2)[C@H]([NH+]2CCN(C)CC2)Cc2ccccc2S3)n1 ZINC000064548960 222073944 /nfs/dbraw/zinc/07/39/44/222073944.db2.gz VYGJNGJRTPHPPA-GOSISDBHSA-N 1 0 392.532 2.873 1 0 GFAFRO Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)NCCC[NH2+]CC2 ZINC000071296820 222180899 /nfs/dbraw/zinc/18/08/99/222180899.db2.gz IITHJJYWUUDGJR-UHFFFAOYSA-N 1 0 394.519 2.987 1 0 GFAFRO CNC(=[NH2+])N1C=C[C@H](C[NH2+]C)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])C[C@H]4CCC[C@H](CC1)[C@]342 ZINC000103524948 291120575 /nfs/dbraw/zinc/12/05/75/291120575.db2.gz WNZYQAQATAVYPE-YAWSHKFXSA-N 1 0 398.551 2.793 1 0 biogenic,in-vitro GFAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@H]2CCCC=C2C(=O)Nc2ccccc2)cc1 ZINC000013493963 221270108 /nfs/dbraw/zinc/27/01/08/221270108.db2.gz NPQLVCVHYOYLMS-SFHVURJKSA-N 1 0 376.460 2.952 1 0 GFAFRO Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@@H](O)C[NH2+]C(C)C ZINC000013555950 221273341 /nfs/dbraw/zinc/27/33/41/221273341.db2.gz VZPAOCHCLZMTIZ-FQEVSTJZSA-N 1 0 393.487 2.537 1 0 GFAFRO COc1ccccc1N1CC[NH+](CCCn2cnc3ccccc3c2=O)CC1 ZINC000013839370 221292160 /nfs/dbraw/zinc/29/21/60/221292160.db2.gz SAEHJLWUBHWWAI-UHFFFAOYSA-N 1 0 378.476 2.617 1 0 GFAFRO CCN(CC)c1ncnc2c(Nc3ccccc3C)nc(N3CC[NH2+]CC3)nc21 ZINC000084617993 136175010 /nfs/dbraw/zinc/17/50/10/136175010.db2.gz MEAJTUKXCWPFLK-UHFFFAOYSA-N 1 0 392.511 2.728 1 0 GFAFRO O=S1(=O)CC[C@H](Oc2ccc3c(c2)CCC2(CC[NH+](C4CCC4)CC2)O3)C1 ZINC000073224592 222269284 /nfs/dbraw/zinc/26/92/84/222269284.db2.gz KYWSIAIGNRFJIT-IBGZPJMESA-N 1 0 391.533 2.965 1 0 GFAFRO CC[NH+](CC)CC(=O)NCc1cc(-c2c(F)c(F)c(F)c(F)c2F)no1 ZINC000095555186 222355367 /nfs/dbraw/zinc/35/53/67/222355367.db2.gz OWGCIKJFYMHSTB-UHFFFAOYSA-N 1 0 377.313 2.995 1 0 GFAFRO C[N@@H+]1CC[C@]23Cc4nc5cccc(O)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095559632 222355455 /nfs/dbraw/zinc/35/54/55/222355455.db2.gz MOPHMVVEDCHXCA-WXFUMESZSA-N 1 0 388.467 2.674 1 0 GFAFRO COc1cc2c(cc1OC)C(=O)C[C@H](C[NH+]1CCN(c3ccccn3)CC1)C2 ZINC000013589199 221275745 /nfs/dbraw/zinc/27/57/45/221275745.db2.gz XGKXPQMZVGRMDJ-MRXNPFEDSA-N 1 0 381.476 2.666 1 0 GFAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ncnc2[C@H]1C[NH+]1CCCC1 ZINC000013907286 221293494 /nfs/dbraw/zinc/29/34/94/221293494.db2.gz GEMQOTQZNVHANG-MRXNPFEDSA-N 1 0 394.306 2.807 1 0 GFAFRO CC(C)COc1cccc(C=C2SC(=O)NC2=O)c1N1CCC[C@@H]([NH3+])C1 ZINC000084669889 136174984 /nfs/dbraw/zinc/17/49/84/136174984.db2.gz FBEUTZRQCSCWQM-SLVCOGOPSA-N 1 0 375.494 2.973 1 0 GFAFRO COC1=C2C(=C[C@@H](OC)[C@@H]1OC)CC[C@H]([NH+](C)C)c1cc(=O)c(OC)ccc12 ZINC000027714660 221658591 /nfs/dbraw/zinc/65/85/91/221658591.db2.gz PJBSGYGSQRXHOS-SCWSEQNSSA-N 1 0 387.476 2.779 1 0 GFAFRO C[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)[C@@H](C)C[NH2+]1 ZINC000064479713 222072131 /nfs/dbraw/zinc/07/21/31/222072131.db2.gz FJOZYALHMAXCFN-BDAKNGLRSA-N 1 0 388.682 2.999 1 0 GFAFRO Cc1cc(Nc2cc([C@@H]3CCC[NH2+]C3)nc3c(-c4cnn(C)c4)cnn32)no1 ZINC000066111704 222137961 /nfs/dbraw/zinc/13/79/61/222137961.db2.gz NBGNQRDSPMRZAO-CYBMUJFWSA-N 1 0 378.440 2.637 1 0 GFAFRO Nc1ccc2oc(-c3cc(-c4cnn(C5CC[NH2+]CC5)c4)cnc3N)nc2c1 ZINC000084652466 222320148 /nfs/dbraw/zinc/32/01/48/222320148.db2.gz LZZDXJOCYMXGCD-UHFFFAOYSA-N 1 0 375.436 2.842 1 0 GFAFRO CN1C(=O)N(Cc2ccccc2)C(=O)[C@H]1Cc1ccc2[nH]cc(CC[NH3+])c2c1 ZINC000013603472 221276845 /nfs/dbraw/zinc/27/68/45/221276845.db2.gz CDZQEYKISYUKPJ-HXUWFJFHSA-N 1 0 376.460 2.674 1 0 GFAFRO CCC[NH2+]C[C@H](O)Cn1c(C)c(C(=O)c2ccccc2)c(=O)n1-c1ccccc1 ZINC000013555946 221273052 /nfs/dbraw/zinc/27/30/52/221273052.db2.gz ZDTBXQFNLCGHOS-FQEVSTJZSA-N 1 0 393.487 2.539 1 0 GFAFRO COc1cc(CCCN2C(N)=[NH+]C[C@@H]2Cc2ccc(O)cc2)cc(OC)c1OC ZINC000013662108 221279939 /nfs/dbraw/zinc/27/99/39/221279939.db2.gz NXVGDDIEYWMFPK-KRWDZBQOSA-N 1 0 399.491 2.592 3 0 GFAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(c2noc3cc(F)ccc32)CC1 ZINC000066077897 222136722 /nfs/dbraw/zinc/13/67/22/222136722.db2.gz UDPQECHYJHPSPO-SFHVURJKSA-N 1 0 383.423 2.949 1 0 GFAFRO [NH3+]CC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1 ZINC000072108965 222206258 /nfs/dbraw/zinc/20/62/58/222206258.db2.gz HZKYHEJDIBLOJJ-UHFFFAOYSA-N 1 0 383.402 2.873 1 0 GFAFRO COCCOc1cc(C)c2nc3n[nH]c(C)c3c(C[N@@H+]3CCCOCC3)c2c1 ZINC000073164334 222267620 /nfs/dbraw/zinc/26/76/20/222267620.db2.gz LTIBUVNAKXWUAU-UHFFFAOYSA-N 1 0 384.480 2.975 1 0 GFAFRO CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH3+] ZINC000013587108 221275638 /nfs/dbraw/zinc/27/56/38/221275638.db2.gz YKBFJHZDRYDDLG-IBGZPJMESA-N 1 0 377.529 2.635 1 0 GFAFRO [NH3+]CCc1c[nH]c2ccc(C[C@H]3NC(=O)N(CCCc4ccccc4)C3=O)cc12 ZINC000013603457 221277420 /nfs/dbraw/zinc/27/74/20/221277420.db2.gz JQSUNYUZXKGGSK-OAQYLSRUSA-N 1 0 390.487 2.765 1 0 GFAFRO COC(=O)CCCOc1ccc[n+]2c1C(CC(N)=O)[C@H](C)[C@@H]2Cc1ccccc1 ZINC000053650921 222011558 /nfs/dbraw/zinc/01/15/58/222011558.db2.gz KZDWTURLQLVJQI-LPHOPBHVSA-N 1 0 396.487 2.538 1 0 GFAFRO COc1cc2c3c(n(CCC[NH+](C)C)c(=O)c2cc1OC)-c1cnccc1C3=O ZINC000084633999 222317787 /nfs/dbraw/zinc/31/77/87/222317787.db2.gz QOZYITDTRQPIAR-UHFFFAOYSA-N 1 0 393.443 2.577 1 0 GFAFRO CC[NH+](CC)CCNC(=O)c1cc2cc([125I])ccc2[nH]1 ZINC000102236664 222480795 /nfs/dbraw/zinc/48/07/95/222480795.db2.gz JTMKNYLXVAZTIN-RFLHHMENSA-N 1 0 383.250 2.844 1 0 GFAFRO