smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=[NH2+])NC[C@@H]1C[C@@H]([C@H](O)C[C@@H](CCc2cc(OC)c(O)cc2CO)OC(C)=O)CC[C@H]1C ZINC000085628280 291471000 /nfs/dbraw/zinc/47/10/00/291471000.db2.gz WTYSBSHIXCFWAC-FMOVBIEQSA-N 1 0 479.618 2.305 1 0 biogenic,in-vitro JEAFRO COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23[C@@H]4C[N@@H+]5CCC[C@@](CC[C@]12C(=O)OC)(CC4=O)[C@H]53 ZINC000032296464 560089309 /nfs/dbraw/zinc/08/93/09/560089309.db2.gz SADNZWUIRNBYPP-COBYOQRRSA-N 1 0 470.522 2.287 1 0 biogenic,in-vitro JEAFRO [NH3+][C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCc2n[nH]cc2C1 ZINC000013488031 562968102 /nfs/dbraw/zinc/96/81/02/562968102.db2.gz PNWAKRHNXBWAAE-DJKXOVBDSA-N 1 0 464.397 2.499 1 0 JEAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(NCCCCO)nc(Cl)c2-c2ccccc2)cc1 ZINC000013527040 562971647 /nfs/dbraw/zinc/97/16/47/562971647.db2.gz OFFAMKJIIYJPIN-UHFFFAOYSA-N 1 0 482.972 2.349 1 0 JEAFRO CC(C)[C@H]([NH3+])C(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000013609887 562979191 /nfs/dbraw/zinc/97/91/91/562979191.db2.gz SOUOYGLAJHYXES-XLWJZTARSA-N 1 0 497.173 2.251 1 0 JEAFRO Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2cccc(C(N)=[NH2+])c2)n1 ZINC000013861916 563002714 /nfs/dbraw/zinc/00/27/14/563002714.db2.gz DXVUPJDYIURFMP-UHFFFAOYSA-N 1 0 475.534 2.426 1 0 JEAFRO CCC(=O)N1CCc2cc(S(=O)(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)ccc21 ZINC000020181994 563015804 /nfs/dbraw/zinc/01/58/04/563015804.db2.gz OBXYIIQFDDTTQE-UHFFFAOYSA-N 1 0 470.639 2.472 3 0 JEAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(CN4CCOCC4)c[nH]3)cc2)cc1OC ZINC000026016524 563021873 /nfs/dbraw/zinc/02/18/73/563021873.db2.gz JLKZKTWIISMPBF-HSZRJFAPSA-N 1 0 496.608 2.498 1 0 JEAFRO CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)N1CCOCC1)C(=[NH2+])N2)C1CCCCC1 ZINC000026258508 563024698 /nfs/dbraw/zinc/02/46/98/563024698.db2.gz CQGRVMWIHSGBNM-UHFFFAOYSA-N 1 0 471.602 2.257 1 0 JEAFRO CCOC(=O)C[C@H](NC(=O)CCC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(OCC)nc1 ZINC000026404928 563027816 /nfs/dbraw/zinc/02/78/16/563027816.db2.gz OFJIPVDCRZNLMC-SFHVURJKSA-N 1 0 455.515 2.294 1 0 JEAFRO NC(=[NH2+])c1cccc(NS(=O)(=O)CCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000026844801 563037012 /nfs/dbraw/zinc/03/70/12/563037012.db2.gz HLJNQNGMNQDNIZ-UHFFFAOYSA-N 1 0 458.565 2.269 1 0 JEAFRO CCC[NH2+]CCc1c2c(nc3cc4c(cc31)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC ZINC000026949271 563037827 /nfs/dbraw/zinc/03/78/27/563037827.db2.gz CYGHPPAJLHDGDT-AREMUKBSSA-N 1 0 477.517 2.350 1 0 JEAFRO CCC[NH2+]CCc1c2c(nc3cc4c(cc31)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC ZINC000026951230 563037946 /nfs/dbraw/zinc/03/79/46/563037946.db2.gz XPBKCOWSPRPAEK-HHHXNRCGSA-N 1 0 491.544 2.393 1 0 JEAFRO COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CC[NH3+] ZINC000027084886 563039206 /nfs/dbraw/zinc/03/92/06/563039206.db2.gz SRSYXGMMRABHDG-CUJSYCCXSA-N 1 0 455.463 2.164 1 0 JEAFRO O=C1NC(=O)[C@@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)COc4ccc(O)cc4)CC3)cc2)S1 ZINC000027863785 563052347 /nfs/dbraw/zinc/05/23/47/563052347.db2.gz FTNVZLUVDQBQQM-RBBKRZOGSA-N 1 0 471.579 2.285 1 0 JEAFRO CC(C)S(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](C[N@@H+]2CC[C@H](O)C2)c2ccccc2)cc1 ZINC000028473337 563065596 /nfs/dbraw/zinc/06/55/96/563065596.db2.gz QHKVIUNOCQLNNO-BJKOFHAPSA-N 1 0 473.639 2.323 1 0 JEAFRO COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCC[N@@H+]4CCCC[C@H]4C)ccc3c2=O)c1 ZINC000028642238 563072920 /nfs/dbraw/zinc/07/29/20/563072920.db2.gz FQHSEOJKUMNMPY-QGZVFWFLSA-N 1 0 450.539 2.351 1 0 JEAFRO C[C@H]1C[C@H]1CNc1cc(C(=O)N[C@H](C[NH3+])Cc2cc(F)cc(F)c2)cc(N(C)S(C)(=O)=O)n1 ZINC000028706466 563075487 /nfs/dbraw/zinc/07/54/87/563075487.db2.gz SGGMSEUTLOBCFL-AXHNFQJDSA-N 1 0 481.569 2.123 1 0 JEAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]C[C@H](C)O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028772001 563079232 /nfs/dbraw/zinc/07/92/32/563079232.db2.gz PRAUGPOASIDSIX-TXRVJJSJSA-N 1 0 457.479 2.084 1 0 JEAFRO O=C(N[C@@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1)c1ccc2c(Cl)c[nH]c2c1 ZINC000028826206 563082444 /nfs/dbraw/zinc/08/24/44/563082444.db2.gz ISXGDBLGANEXFJ-FCHUYYIVSA-N 1 0 475.936 2.472 1 0 JEAFRO C[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@@H]2C[C@H]2C)nc(N(C)S(C)(=O)=O)c1 ZINC000028953586 563087937 /nfs/dbraw/zinc/08/79/37/563087937.db2.gz LPCZEZNQBUGMMX-BODMPHMZSA-N 1 0 465.645 2.295 1 0 JEAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)Nc1ccccc1 ZINC000029050183 563092906 /nfs/dbraw/zinc/09/29/06/563092906.db2.gz TZECMPXWOWIGQL-HXUWFJFHSA-N 1 0 465.558 2.203 1 0 JEAFRO NC(=[NH2+])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CO)c1ccccc1 ZINC000029390493 563101696 /nfs/dbraw/zinc/10/16/96/563101696.db2.gz HMBAZAWAYQBQCT-ZEQRLZLVSA-N 1 0 487.604 2.416 1 0 JEAFRO NC(=[NH2+])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](CO)c1ccccc1 ZINC000029391670 563101804 /nfs/dbraw/zinc/10/18/04/563101804.db2.gz HMBAZAWAYQBQCT-BJKOFHAPSA-N 1 0 487.604 2.416 1 0 JEAFRO Cc1ccc(S(=O)(=O)N(CCNS(C)(=O)=O)[C@@H]2CC[N@@H+]3CCc4ccccc4[C@@H]3C2)cc1 ZINC000029487011 563105571 /nfs/dbraw/zinc/10/55/71/563105571.db2.gz IZYNHTZHTZUNKK-OFNKIYASSA-N 1 0 477.652 2.297 1 0 JEAFRO CSCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CC[NH2+]CC1)n1cc(CCO)nn1 ZINC000036386757 563128932 /nfs/dbraw/zinc/12/89/32/563128932.db2.gz CQOVGFHIWHWYTC-QFIPXVFZSA-N 1 0 496.722 2.166 3 0 JEAFRO COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CO3)c2n1 ZINC000038269483 563133646 /nfs/dbraw/zinc/13/36/46/563133646.db2.gz HDUOQGPJPLEPTI-KDOFPFPSSA-N 1 0 451.483 2.081 1 0 JEAFRO CCOC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OCC)(C1=O)[C@H](c1cccc(O)c1)N(C)[C@@H]2c1cccc(O)c1 ZINC000039036815 563136082 /nfs/dbraw/zinc/13/60/82/563136082.db2.gz XLQGXWQTHOZMGW-STPMEKMUSA-N 1 0 496.560 2.439 1 0 JEAFRO CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(OCCC[NH+]4CCN(c5ccccn5)CC4)C(=O)[C@@H]31)[C@H](C)C2 ZINC000040900086 563154632 /nfs/dbraw/zinc/15/46/32/563154632.db2.gz UQSHHWKIQCOPBU-KWCQZWHOSA-N 1 0 482.581 2.044 1 0 JEAFRO [NH3+][C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)C1 ZINC000040935516 563157722 /nfs/dbraw/zinc/15/77/22/563157722.db2.gz QZPQYVCZRNPEQT-KKSFZXQISA-N 1 0 474.558 2.181 1 0 JEAFRO CSc1ccc(CN[C@H]2CC[NH2+]C[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040975432 563161951 /nfs/dbraw/zinc/16/19/51/563161951.db2.gz RZNILJFESMQPTO-VQTJNVASSA-N 1 0 495.571 2.376 1 0 JEAFRO C[NH+]1CCC(N2CCN(C(=O)Cn3ccc(NC(=O)c4ccc(Cl)s4)n3)CC2)CC1 ZINC000043013944 563164348 /nfs/dbraw/zinc/16/43/48/563164348.db2.gz FODZBIQMIDXVAY-UHFFFAOYSA-N 1 0 450.996 2.089 1 0 JEAFRO C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](C[NH2+]C(C)(C)CO)c4ccc(Cl)cc4)CC3)c21 ZINC000043206366 563168759 /nfs/dbraw/zinc/16/87/59/563168759.db2.gz FYEWVYNHLZNOSJ-NSISKUIASA-N 1 0 488.032 2.464 1 0 JEAFRO CO[C@@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CC[N@H+](C)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000045253102 563181933 /nfs/dbraw/zinc/18/19/33/563181933.db2.gz DSIZXWXUMBOCLV-FPMHMXSTSA-N 1 0 463.958 2.140 1 0 JEAFRO O=C(Cn1c(=O)c2cc(OCCCN3CC[NH2+]CC3)ccc2nc1-c1ccccc1)NCC1CC1 ZINC000058592777 563208251 /nfs/dbraw/zinc/20/82/51/563208251.db2.gz YMFZWHPPFHPHFO-UHFFFAOYSA-N 1 0 475.593 2.264 1 0 JEAFRO CNc1nc(N(C)CC[NH+](C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 ZINC000059255381 563208959 /nfs/dbraw/zinc/20/89/59/563208959.db2.gz UYEJCGAKJFSMMY-UHFFFAOYSA-N 1 0 494.566 2.463 1 0 JEAFRO C[C@H]1CCCC[N@@H+]1CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009838313 562956956 /nfs/dbraw/zinc/95/69/56/562956956.db2.gz RCLQOLQTBKQAPR-JKSUJKDBSA-N 1 0 451.618 2.083 3 0 JEAFRO COC(=O)c1c(OC[C@H]2CCC[N@H+](C)C2)cc(=O)n2c1CCN(Cc1ccc(OC)c(O)c1)CC2 ZINC000012030886 562958794 /nfs/dbraw/zinc/95/87/94/562958794.db2.gz VBWXEOXJMJEVRM-IBGZPJMESA-N 1 0 485.581 2.128 1 0 JEAFRO NC(=[NH2+])N1CCC(OCC[C@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])CC1 ZINC000013473939 562966538 /nfs/dbraw/zinc/96/65/38/562966538.db2.gz GTVCIMQDPDVJKE-TZIWHRDSSA-N 1 0 465.639 2.145 1 0 JEAFRO Cc1c[nH]c(=O)n(CC2(C[NH+]3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)c1=O ZINC000013490006 562969067 /nfs/dbraw/zinc/96/90/67/562969067.db2.gz ALXPTLNJYZORDB-UHFFFAOYSA-N 1 0 452.477 2.389 1 0 JEAFRO Nc1nc(N2CC[N@@H+]3C[C@@H](COc4ccccc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585813 562976317 /nfs/dbraw/zinc/97/63/17/562976317.db2.gz RARVYCNOHVCVKJ-HOTGVXAUSA-N 1 0 464.505 2.480 1 0 JEAFRO CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCC[NH2+]CC3)n2)c1 ZINC000013586101 562976536 /nfs/dbraw/zinc/97/65/36/562976536.db2.gz VVRZRWAFPSSXJF-UHFFFAOYSA-N 1 0 456.595 2.497 1 0 JEAFRO NC(=[NH2+])N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000013739743 562986664 /nfs/dbraw/zinc/98/66/64/562986664.db2.gz WWJJOLLOSVQTGQ-GBXCKJPGSA-N 1 0 493.633 2.451 1 0 in-vitro JEAFRO C[C@@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H]([NH2+]CCC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)F ZINC000013775852 562990852 /nfs/dbraw/zinc/99/08/52/562990852.db2.gz HQOWXRICJXSNHI-IJEWVQPXSA-N 1 0 480.572 2.026 1 0 JEAFRO C[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(N)=[NH2+])c2)=NO1 ZINC000013799355 562993670 /nfs/dbraw/zinc/99/36/70/562993670.db2.gz OAHPPGDAFVCFGP-QHCPKHFHSA-N 1 0 478.534 2.202 1 0 JEAFRO COc1cc2c(cc1OC)n(C)c(=O)n(CC[N@@H+]1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)c2=O ZINC000013863039 563003192 /nfs/dbraw/zinc/00/31/92/563003192.db2.gz UEDODQFERYKFQS-OXJNMPFZSA-N 1 0 465.550 2.388 1 0 JEAFRO Cc1cc(S(C)(=O)=O)ccc1-c1noc([C@@H](CC2CC2)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)n1 ZINC000014948503 563006833 /nfs/dbraw/zinc/00/68/33/563006833.db2.gz CEWVNHNPAHLVTK-WBAXXEDZSA-N 1 0 450.536 2.230 1 0 JEAFRO C[NH2+][C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC(C)(C)[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O ZINC000014964042 563008669 /nfs/dbraw/zinc/00/86/69/563008669.db2.gz RBLGKKZTMVKMNE-XIGKFDRGSA-N 1 0 498.653 2.445 1 0 JEAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]CCN(C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000022443256 563016973 /nfs/dbraw/zinc/01/69/73/563016973.db2.gz PGHGGOHEWBODPG-AZIXLERZSA-N 1 0 470.522 2.265 1 0 JEAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(Cl)nc4c3)C2=O)c1 ZINC000026663371 563032924 /nfs/dbraw/zinc/03/29/24/563032924.db2.gz WTHGGQKWPJEIAJ-KRWDZBQOSA-N 1 0 457.943 2.252 1 0 JEAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(Cl)ccc4c3)C2=O)c1 ZINC000026663497 563032935 /nfs/dbraw/zinc/03/29/35/563032935.db2.gz RSXHXPQRBXWJBY-SFHVURJKSA-N 1 0 457.943 2.252 1 0 JEAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(C(N)=O)cc2)ccc1O ZINC000026835377 563036559 /nfs/dbraw/zinc/03/65/59/563036559.db2.gz DERQWQNNZHXXOL-OFNKIYASSA-N 1 0 469.563 2.470 1 0 JEAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2cc3c(cc2c1CC[NH2+]C(C)C)OCCO3 ZINC000026950027 563037859 /nfs/dbraw/zinc/03/78/59/563037859.db2.gz HHUCKZAVWUDGOJ-MHZLTWQESA-N 1 0 491.544 2.391 1 0 JEAFRO C[C@@](Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccc(O)cc1)C(=O)NCCC[NH3+] ZINC000027081798 563039128 /nfs/dbraw/zinc/03/91/28/563039128.db2.gz OVCDVKPPPCEASZ-CUBQBAPOSA-N 1 0 494.636 2.289 1 0 JEAFRO COCCc1ccc(OC[C@H](O)C[NH2+]CCC(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)cc1 ZINC000027104776 563040142 /nfs/dbraw/zinc/04/01/42/563040142.db2.gz CJECYODSXWTYSY-XMSQKQJNSA-N 1 0 482.581 2.094 1 0 JEAFRO COc1ccc([C@H]([NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)NCc2ccccc2)cc1 ZINC000027104165 563040146 /nfs/dbraw/zinc/04/01/46/563040146.db2.gz NZCSKROREKVISV-ZEQRLZLVSA-N 1 0 499.589 2.453 1 0 JEAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)[NH3+])C(=O)NCc1ccccc1 ZINC000027426884 563044046 /nfs/dbraw/zinc/04/40/46/563044046.db2.gz ARACCHZGYNRRSQ-DKLXNKCPSA-N 1 0 477.609 2.390 1 0 JEAFRO CC[NH+](CC)CCN(C(=O)c1ccc(NS(C)(=O)=O)cc1)c1ccc(NS(C)(=O)=O)cc1 ZINC000027716740 563050109 /nfs/dbraw/zinc/05/01/09/563050109.db2.gz BWGIYWNXPNIYOT-UHFFFAOYSA-N 1 0 482.628 2.418 1 0 JEAFRO COC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)[NH3+] ZINC000027868880 563052439 /nfs/dbraw/zinc/05/24/39/563052439.db2.gz FCXKMSKRIINCNW-FCHUYYIVSA-N 1 0 464.566 2.223 1 0 JEAFRO O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCC[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000028524280 563067148 /nfs/dbraw/zinc/06/71/48/563067148.db2.gz FCPKJXJAISQPKX-QFIPXVFZSA-N 1 0 462.550 2.312 1 0 JEAFRO C[C@@H](n1cnc2cc(N3CC[NH+](C)CC3)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000029553581 563106514 /nfs/dbraw/zinc/10/65/14/563106514.db2.gz OTOHVSWFGWNCTQ-CRICUBBOSA-N 1 0 495.534 2.167 1 0 JEAFRO CCCn1c2[nH]c(-c3ccc(OCC(=O)NCC[NH2+]C)cc3)nc2c(=O)n(CCC)c1=S ZINC000029556247 563106675 /nfs/dbraw/zinc/10/66/75/563106675.db2.gz LUJIZYFIDWTXGN-UHFFFAOYSA-N 1 0 458.588 2.457 1 0 JEAFRO Cc1cc(=O)[nH]c2cc(NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)OCc3ccccc3)ccc12 ZINC000031870720 563108687 /nfs/dbraw/zinc/10/86/87/563108687.db2.gz XWRSKBOGVMMFKG-LJQANCHMSA-N 1 0 464.526 2.333 1 0 JEAFRO Cn1c(=O)cc(-c2ccncc2F)nc1N1CCO[C@@H](c2ccc(N3CC[NH+](C)CC3)cc2)C1 ZINC000034637349 563114259 /nfs/dbraw/zinc/11/42/59/563114259.db2.gz LTMYRVLONHDRNC-HSZRJFAPSA-N 1 0 464.545 2.311 1 0 JEAFRO [NH3+][C@@H](CC(=O)N1N=CC[C@@H]1C(=O)NCc1nc2ccccc2[nH]1)Cc1cc(F)c(F)cc1F ZINC000040867082 563151337 /nfs/dbraw/zinc/15/13/37/563151337.db2.gz IAALQTKIKOMZPX-BFUOFWGJSA-N 1 0 458.444 2.143 1 0 JEAFRO COC(=O)[C@H]1C/C=C/Cn2cc(c3ccccc32)CCCC(=O)N[C@H](CCCC[NH3+])C(=O)N1 ZINC000040896572 563154020 /nfs/dbraw/zinc/15/40/20/563154020.db2.gz KNTOEKXNALOQDF-LDAIYTRBSA-N 1 0 454.571 2.196 1 0 JEAFRO C[NH+]1CCC(N2CCN(C(=O)CNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1 ZINC000040950134 563159334 /nfs/dbraw/zinc/15/93/34/563159334.db2.gz GGFNJPZACRXIMC-UHFFFAOYSA-N 1 0 474.609 2.053 1 0 JEAFRO COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5c(c4)OCCO5)C3)c2n1 ZINC000045168718 563173773 /nfs/dbraw/zinc/17/37/73/563173773.db2.gz KTETZVGDWLNMRZ-LAUBAEHRSA-N 1 0 468.529 2.174 1 0 JEAFRO Nc1ccccc1OCCC[NH+]1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000045288606 563184476 /nfs/dbraw/zinc/18/44/76/563184476.db2.gz ZINMPVSRZAIPSM-DEOSSOPVSA-N 1 0 472.540 2.113 1 0 JEAFRO COc1ccc(S(=O)(=O)NCc2cccc(C(=O)NCC[C@@H]3CCC[NH2+]C3)c2)cc1OC ZINC000045387355 563194632 /nfs/dbraw/zinc/19/46/32/563194632.db2.gz IGYQFVWVGPSQED-KRWDZBQOSA-N 1 0 461.584 2.302 1 0 JEAFRO CN(C(=O)[C@@H]1CN(S(=O)(=O)C2=C[C@H]3CCO[C@@H]3C=C2)c2ccccc21)C1CC[NH+](C)CC1 ZINC000058512698 563206847 /nfs/dbraw/zinc/20/68/47/563206847.db2.gz PTMJIKPPEHPYSH-ODOSVJCGSA-N 1 0 457.596 2.331 1 0 JEAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(OC)cc1)N(C)[C@H]2c1ccc(OC)cc1 ZINC000058538624 563207069 /nfs/dbraw/zinc/20/70/69/563207069.db2.gz CWTUNBLSCVUUKE-RGXZNCPUSA-N 1 0 496.560 2.265 1 0 JEAFRO COCCCNC(=O)c1cccc(CN2CCN(C(=O)C3CC[NH+](Cc4ccncc4)CC3)CC2)c1 ZINC000058592276 563208234 /nfs/dbraw/zinc/20/82/34/563208234.db2.gz QSAOZDKFQFDNNG-UHFFFAOYSA-N 1 0 493.652 2.404 1 0 JEAFRO Cn1cccc1CN1CCC[C@]2([NH2+][C@H](c3ccc(C(F)(F)F)cc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)C1=O ZINC000061921194 563210998 /nfs/dbraw/zinc/21/09/98/563210998.db2.gz URGUUDMWYNIEDH-FZONSQQESA-N 1 0 474.483 2.481 3 0 JEAFRO COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4cccc(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000000840491 562919274 /nfs/dbraw/zinc/91/92/74/562919274.db2.gz LDJWHJQMWPYZLV-OAQYLSRUSA-N 1 0 452.536 2.212 1 0 JEAFRO COC(=O)[C@H](C[NH2+]Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000003976773 562931386 /nfs/dbraw/zinc/93/13/86/562931386.db2.gz VFBXQEUUDUQOBO-IBGZPJMESA-N 1 0 465.472 2.500 1 0 JEAFRO COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N4CC[NH2+]CC4)nc32)c1 ZINC000004238588 562932870 /nfs/dbraw/zinc/93/28/70/562932870.db2.gz DDYXTFBCRDALEK-UHFFFAOYSA-N 1 0 456.550 2.438 1 0 JEAFRO CS(=O)(=O)N(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)c1ccc(C(=O)N2CCC[C@H]2C(N)=O)cc1 ZINC000013487651 562967828 /nfs/dbraw/zinc/96/78/28/562967828.db2.gz FNDPANPRUZFNOG-QFIPXVFZSA-N 1 0 493.589 2.180 1 0 JEAFRO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)[NH3+] ZINC000013493968 562970381 /nfs/dbraw/zinc/97/03/81/562970381.db2.gz UAFIZNWDSZTTHV-DNQXCXABSA-N 1 0 488.592 2.235 1 0 JEAFRO C[NH+](C)CCc1c[nH]c2ccc(CCN3C(=O)N[C@@H](Cc4ccc(NS(C)(=O)=O)cc4)C3=O)cc12 ZINC000013603556 562978536 /nfs/dbraw/zinc/97/85/36/562978536.db2.gz SVSDLLFCHKJYIZ-QHCPKHFHSA-N 1 0 497.621 2.349 1 0 JEAFRO COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(N)=[NH2+])cs4)C3=O)cc2c1 ZINC000013800300 562993874 /nfs/dbraw/zinc/99/38/74/562993874.db2.gz AVFUAEDDAJCFDH-IBGZPJMESA-N 1 0 458.565 2.273 1 0 JEAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c(ccc(OC)c4OC)c3=O)C[C@@H]21 ZINC000013863038 563003209 /nfs/dbraw/zinc/00/32/09/563003209.db2.gz KQQGSWIVATVKRC-HNAYVOBHSA-N 1 0 451.523 2.377 1 0 JEAFRO CCOC(=O)C[C@@H](NC(=O)CCC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc2c(c1)OCO2 ZINC000013901903 563004419 /nfs/dbraw/zinc/00/44/19/563004419.db2.gz DMRHYZGJXQBDMR-QGZVFWFLSA-N 1 0 454.483 2.229 1 0 JEAFRO Cn1cnc2c1c(=O)n(CCCN1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)c(=O)n2C ZINC000022892702 563017334 /nfs/dbraw/zinc/01/73/34/563017334.db2.gz DXMSHQCGQMDTEZ-UHFFFAOYSA-N 1 0 472.593 2.231 1 0 JEAFRO O=C1[C@@H](NS(=O)(=O)c2cc3c(ccnc3Cl)s2)CCN1CCNc1cc[nH+]cc1 ZINC000025985105 563021055 /nfs/dbraw/zinc/02/10/55/563021055.db2.gz VXFXVVGVJRQBOU-AWEZNQCLSA-N 1 0 451.961 2.336 1 0 JEAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1 ZINC000026651235 563032207 /nfs/dbraw/zinc/03/22/07/563032207.db2.gz VWOKJHQJMHGXMV-ZDUSSCGKSA-N 1 0 463.972 2.313 1 0 JEAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(CC(N)=O)cc2)ccc1O ZINC000026831581 563036252 /nfs/dbraw/zinc/03/62/52/563036252.db2.gz BPCMUCQPFCDFRH-QPPBQGQZSA-N 1 0 483.590 2.399 1 0 JEAFRO COc1ccc([C@H]([NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)NC(C)(C)C)cc1 ZINC000027104419 563040164 /nfs/dbraw/zinc/04/01/64/563040164.db2.gz UYASRSHBXASYNZ-PMACEKPBSA-N 1 0 465.572 2.051 1 0 JEAFRO COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C[NH3+])c3ccccc3)c2=O)c1 ZINC000028108270 563056421 /nfs/dbraw/zinc/05/64/21/563056421.db2.gz GQKNFDQUITYUGA-SFHVURJKSA-N 1 0 494.498 2.239 1 0 JEAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(n3)NC(=O)CO5)C4)c2n1 ZINC000028817443 563079784 /nfs/dbraw/zinc/07/97/84/563079784.db2.gz JEPFMFLBIXFTTK-HNNXBMFYSA-N 1 0 457.494 2.197 1 0 JEAFRO [NH3+][C@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1[C@H](O)C1CC1)Cc1cc(F)c(F)cc1F ZINC000028959021 563088743 /nfs/dbraw/zinc/08/87/43/563088743.db2.gz PWBSQBGRKYZZLO-MZPVMMEZSA-N 1 0 477.409 2.329 1 0 JEAFRO COc1ccc(CC[NH2+]C[C@H](O)CN(C)S(=O)(=O)c2cccc3cnccc32)cc1OC ZINC000029130200 563096980 /nfs/dbraw/zinc/09/69/80/563096980.db2.gz LTHVOMFWHBXLDM-IBGZPJMESA-N 1 0 459.568 2.066 1 0 JEAFRO NC(=[NH2+])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCCc1ccccn1 ZINC000029344767 563101295 /nfs/dbraw/zinc/10/12/95/563101295.db2.gz SKXIODLCUDAQPH-QHCPKHFHSA-N 1 0 472.593 2.320 1 0 JEAFRO C[NH+](C)C[C@@H](O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1 ZINC000038413685 563134389 /nfs/dbraw/zinc/13/43/89/563134389.db2.gz GBRORGYPYNNDGL-LJQANCHMSA-N 1 0 490.568 2.068 1 0 JEAFRO COc1ccc2ncc(F)c([C@@H](O)CN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000038751531 563135350 /nfs/dbraw/zinc/13/53/50/563135350.db2.gz RZRAMVRYNHVTFQ-IBGZPJMESA-N 1 0 469.517 2.231 1 0 JEAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccc(F)cc3)[C@H]21)C(C)(C)C ZINC000040392896 563138169 /nfs/dbraw/zinc/13/81/69/563138169.db2.gz PCAICZHRVPCSTE-CEDHKZHLSA-N 1 0 475.609 2.490 1 0 JEAFRO COCCOc1cccc2c1C[N@H+](CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)CC2 ZINC000040401177 563139472 /nfs/dbraw/zinc/13/94/72/563139472.db2.gz KAMBRAXVIADTNI-UHFFFAOYSA-N 1 0 474.525 2.400 1 0 JEAFRO CC(C)[NH2+]Cc1ccc([C@H]2C[C@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[NH2+]2)cc1 ZINC000040505428 563144915 /nfs/dbraw/zinc/14/49/15/563144915.db2.gz KRKJCUHSZHPDEC-JSTLVUAASA-N 1 0 459.612 2.475 1 0 JEAFRO C[C@H](Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2c1[nH]c(=O)n2C ZINC000040585067 563146751 /nfs/dbraw/zinc/14/67/51/563146751.db2.gz YLTXCSKIHIRQQN-APWZRJJASA-N 1 0 491.548 2.113 1 0 JEAFRO COc1ccccc1N1CC[NH+](CCCNC(=O)[C@@H]2CCC(=O)N2C(=O)c2ccccc2)CC1 ZINC000040918529 563156318 /nfs/dbraw/zinc/15/63/18/563156318.db2.gz BMDCMZGTPYLHAZ-QFIPXVFZSA-N 1 0 464.566 2.155 1 0 in-vitro JEAFRO [NH3+][C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1 ZINC000040935515 563157735 /nfs/dbraw/zinc/15/77/35/563157735.db2.gz YGILJCFFVYMINT-RXVVDRJESA-N 1 0 456.568 2.042 1 0 JEAFRO CCOC(=O)c1sc([N-]c2nc(N3CCC([NH+](C)C)CC3)cc(N3CC[NH+](C)CC3)n2)nc1C ZINC000040949453 563159237 /nfs/dbraw/zinc/15/92/37/563159237.db2.gz HYBVREGIQZCBBE-UHFFFAOYSA-N 1 0 488.662 2.444 1 0 JEAFRO Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1C[NH2+]CC[C@@H]1NCc1ccc(Cl)cc1 ZINC000040974654 563161749 /nfs/dbraw/zinc/16/17/49/563161749.db2.gz KFNLXORUUXKZHY-RBUKOAKNSA-N 1 0 483.922 2.307 1 0 JEAFRO CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)N(C)C(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000040976396 563162179 /nfs/dbraw/zinc/16/21/79/563162179.db2.gz YVXMJXGRTMHZBR-FIXSFTCYSA-N 1 0 496.652 2.255 1 0 JEAFRO CC[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c(CC)cn3c2c(c1)N(C)S(=O)(=O)CC3 ZINC000042923511 563163769 /nfs/dbraw/zinc/16/37/69/563163769.db2.gz MBEIKKKHBAEUDD-LADGPHEKSA-N 1 0 498.649 2.295 1 0 JEAFRO CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H]([NH3+])Cc1cccc(Cl)c1 ZINC000043014568 563164399 /nfs/dbraw/zinc/16/43/99/563164399.db2.gz BVXFRYOYMGWVSD-MOPGFXCFSA-N 1 0 478.014 2.424 1 0 JEAFRO COc1ccccc1N1CCN(C(=[NH2+])NCCCCNS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000043019876 563164879 /nfs/dbraw/zinc/16/48/79/563164879.db2.gz YOYRUEPKCFQJGW-UHFFFAOYSA-N 1 0 459.616 2.409 1 0 JEAFRO CC(=O)Nc1nc(CCc2ccc(NC(N)=[NH2+])cc2)c(Cc2ccc(S(N)(=O)=O)cc2)s1 ZINC000043103885 563167197 /nfs/dbraw/zinc/16/71/97/563167197.db2.gz ILFPDJANERMNPA-UHFFFAOYSA-N 1 0 472.596 2.430 1 0 JEAFRO CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)CCNC(=[NH2+])COCc1ccccc1)C(=O)OC(C)(C)C ZINC000045193073 563176560 /nfs/dbraw/zinc/17/65/60/563176560.db2.gz CCKWVJAKRUIHKJ-SFHVURJKSA-N 1 0 499.630 2.420 1 0 JEAFRO [NH3+]CCCC[C@H](NC(=O)CN(c1nc(Cl)nc2nc[nH]c21)C1CC1)C(=O)OCc1ccccc1 ZINC000045350590 563191750 /nfs/dbraw/zinc/19/17/50/563191750.db2.gz UYKXSOAPTSEKGD-KRWDZBQOSA-N 1 0 485.976 2.332 1 0 JEAFRO COc1ccc(S(=O)(=O)NCc2cccc(C(=O)NCC[C@H]3CCC[NH2+]C3)c2)cc1OC ZINC000045387359 563194676 /nfs/dbraw/zinc/19/46/76/563194676.db2.gz IGYQFVWVGPSQED-QGZVFWFLSA-N 1 0 461.584 2.302 1 0 JEAFRO CC[NH2+]C1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c(C)c4C)ccc3F)CC2)CCCC1 ZINC000045390259 563194978 /nfs/dbraw/zinc/19/49/78/563194978.db2.gz PBYQOFSQYLTOIJ-UHFFFAOYSA-N 1 0 483.588 2.323 1 0 JEAFRO CN(C(=O)[C@@H]1CN(S(=O)(=O)C2=C[C@@H]3CCO[C@@H]3C=C2)c2ccccc21)C1CC[NH+](C)CC1 ZINC000049036943 563199108 /nfs/dbraw/zinc/19/91/08/563199108.db2.gz PTMJIKPPEHPYSH-AMHTUMDSSA-N 1 0 457.596 2.331 1 0 JEAFRO CCc1nn(CCOCC(F)(F)F)c2c1nc(N1CC[NH2+][C@H](C)C1)nc2Nc1ccncn1 ZINC000049071061 563201309 /nfs/dbraw/zinc/20/13/09/563201309.db2.gz UCRSYBKADUKGLT-CYBMUJFWSA-N 1 0 465.484 2.299 1 0 JEAFRO Cc1nn(CCOCC(F)(F)F)c2c1nc(N1CC[NH2+][C@H](C)C1)nc2Nc1ccncn1 ZINC000049089538 563201978 /nfs/dbraw/zinc/20/19/78/563201978.db2.gz NXDWVPHCXAJSKA-GFCCVEGCSA-N 1 0 451.457 2.045 1 0 JEAFRO Cc1nn(CCOCC(F)(F)F)c2c1nc(N1CC[NH2+][C@@H](C)C1)nc2Nc1ccncn1 ZINC000049112087 563202377 /nfs/dbraw/zinc/20/23/77/563202377.db2.gz NXDWVPHCXAJSKA-LBPRGKRZSA-N 1 0 451.457 2.045 1 0 JEAFRO Cc1ccc(-n2cncn2)c(CNC(=O)CN2C=C[NH+]=C(NCC(F)(F)c3ccccn3)C2)c1 ZINC000058468688 563206517 /nfs/dbraw/zinc/20/65/17/563206517.db2.gz DBOFDHWOVYKUFV-UHFFFAOYSA-N 1 0 466.496 2.154 1 0 JEAFRO CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(OCCC[NH+]4CCN(c5ccccn5)CC4)C(=O)[C@@H]31)[C@H](C)C2 ZINC000058538616 563207101 /nfs/dbraw/zinc/20/71/01/563207101.db2.gz UQSHHWKIQCOPBU-UDGKJSKZSA-N 1 0 482.581 2.044 1 0 JEAFRO C[C@@H]1[NH2+][C@H](CCCCCCCCC[C@](O)(C[NH2+][C@]2(C)CCN[C@H](N)C2)CC(=O)[O-])CC[C@H]1O ZINC000085487983 291474237 /nfs/dbraw/zinc/47/42/37/291474237.db2.gz FLYSXXVQOPKKGI-QEDCYNNMSA-N 1 0 470.699 2.221 1 0 biogenic,in-vitro JEAFRO Cc1cccc(C[NH+]2CCC(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)c1 ZINC000006577090 562937589 /nfs/dbraw/zinc/93/75/89/562937589.db2.gz JFQVJBCGULKOJJ-OAQYLSRUSA-N 1 0 459.616 2.147 3 0 aggregator JEAFRO Nc1nc(N2CC[N@@H+]3C[C@@H](COc4ccc(F)cc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585819 562976474 /nfs/dbraw/zinc/97/64/74/562976474.db2.gz UZFQVIZUJKVOTM-RDJZCZTQSA-N 1 0 464.505 2.480 1 0 JEAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)[N@@H+]2CC(=O)N(C)C ZINC000013745916 562988111 /nfs/dbraw/zinc/98/81/11/562988111.db2.gz XPCJTQWBQHOTOA-LHHMISFZSA-N 1 0 456.324 2.489 1 0 JEAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1 ZINC000013800336 562994007 /nfs/dbraw/zinc/99/40/07/562994007.db2.gz REXYZGPCWMZGJE-KRWDZBQOSA-N 1 0 455.565 2.174 1 0 JEAFRO CCCOC(=O)c1ccccc1N1CC[NH+](CCCCN2CC(=O)N3CCCC[C@H]3C2=O)CC1 ZINC000013861504 563002468 /nfs/dbraw/zinc/00/24/68/563002468.db2.gz INSRCPBAHAPKAR-QHCPKHFHSA-N 1 0 470.614 2.379 1 0 JEAFRO C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])C(=O)N1CCC(F)(F)C1 ZINC000014948484 563006846 /nfs/dbraw/zinc/00/68/46/563006846.db2.gz IOGINJTZTHWKHC-ZANVPECISA-N 1 0 463.894 2.060 1 0 JEAFRO CNC(=O)CNC(=O)CCCOc1ccccc1C[NH2+]C[C@@H](O)c1cc(Br)cs1 ZINC000014966999 563009370 /nfs/dbraw/zinc/00/93/70/563009370.db2.gz HUKQIZXJUZXWDP-MRXNPFEDSA-N 1 0 484.416 2.355 1 0 JEAFRO CNC(=O)CNC(=O)CCCOc1ccccc1C[NH2+]C[C@H](O)c1cc(Br)cs1 ZINC000014967003 563009397 /nfs/dbraw/zinc/00/93/97/563009397.db2.gz HUKQIZXJUZXWDP-INIZCTEOSA-N 1 0 484.416 2.355 1 0 JEAFRO CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CC[NH2+]C(C)C)OCO3 ZINC000026950802 563037952 /nfs/dbraw/zinc/03/79/52/563037952.db2.gz ABRZXIMZMMEOSK-AREMUKBSSA-N 1 0 477.517 2.349 1 0 JEAFRO C[C@H]1CC(=O)NN=C1c1ccc(NC(=O)CC[NH2+]C[C@@H](O)COc2cccc3[nH]ccc32)cc1 ZINC000027105343 563040276 /nfs/dbraw/zinc/04/02/76/563040276.db2.gz RIPLDNAJHPDOSO-QFBILLFUSA-N 1 0 463.538 2.386 1 0 JEAFRO [NH3+]Cc1cccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C[C@@H]2C[NH3+])c1 ZINC000027417044 563043695 /nfs/dbraw/zinc/04/36/95/563043695.db2.gz SDKPZDPPXDREME-MAUKXSAKSA-N 1 0 451.502 2.206 1 0 JEAFRO O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000027549281 563046016 /nfs/dbraw/zinc/04/60/16/563046016.db2.gz JFVWOEPBTKFAPY-UHFFFAOYSA-N 1 0 450.511 2.109 1 0 JEAFRO CCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc1)C(=O)OCC ZINC000027709675 563049728 /nfs/dbraw/zinc/04/97/28/563049728.db2.gz GBLLLPBOUIEBSM-IBGZPJMESA-N 1 0 494.552 2.329 1 0 JEAFRO CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)[NH3+] ZINC000027860726 563052169 /nfs/dbraw/zinc/05/21/69/563052169.db2.gz GUYJHQLZHPGAGE-YADHBBJMSA-N 1 0 464.566 2.223 1 0 JEAFRO Cc1cc(N)[nH+]c(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000027881071 563052606 /nfs/dbraw/zinc/05/26/06/563052606.db2.gz CQRFGTHKBZTUNG-UHFFFAOYSA-N 1 0 469.567 2.009 1 0 JEAFRO COc1cccc(-n2c(=O)n(Cc3ccccc3OC)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)c1F ZINC000028111897 563056506 /nfs/dbraw/zinc/05/65/06/563056506.db2.gz WBOPMPUZZUWVAL-IBGZPJMESA-N 1 0 492.507 2.066 1 0 JEAFRO COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCC[NH+]4CCCCC4)ccc3c2=O)c1 ZINC000028641338 563072488 /nfs/dbraw/zinc/07/24/88/563072488.db2.gz DSPALVLMTCYXMM-UHFFFAOYSA-N 1 0 450.539 2.353 1 0 JEAFRO COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCC[NH+]3CCCCC3)ccc2c1=O ZINC000028642694 563073105 /nfs/dbraw/zinc/07/31/05/563073105.db2.gz YTEXOBGDZPGZQP-UHFFFAOYSA-N 1 0 450.539 2.353 1 0 JEAFRO C[C@@H]1C[C@@H]1CNc1cc(C(=O)N[C@H](C[NH3+])Cc2cc(F)cc(F)c2)cc(N(C)S(C)(=O)=O)n1 ZINC000028706459 563075461 /nfs/dbraw/zinc/07/54/61/563075461.db2.gz SGGMSEUTLOBCFL-NRXGSXMXSA-N 1 0 481.569 2.123 1 0 JEAFRO O=C(c1cnn2cccnc12)N1CCN(c2ccc(OCCC[NH+]3CCCCC3)cc2)C(=O)C1 ZINC000028870245 563084119 /nfs/dbraw/zinc/08/41/19/563084119.db2.gz IKIIWEIQRKOLJV-UHFFFAOYSA-N 1 0 462.554 2.473 1 0 JEAFRO CON(C)C(=O)[C@H](C[NH2+]Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952385 563087570 /nfs/dbraw/zinc/08/75/70/563087570.db2.gz UYZGFPVNRXTNTO-FQEVSTJZSA-N 1 0 494.514 2.346 1 0 JEAFRO [NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1Cn1ccnc1)Cc1cc(F)c(F)cc1F ZINC000028959119 563088739 /nfs/dbraw/zinc/08/87/39/563088739.db2.gz CKIFCELIDODOGV-WBMJQRKESA-N 1 0 487.408 2.454 1 0 JEAFRO [NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1Cn1cccn1)Cc1cc(F)c(F)cc1F ZINC000028959157 563088746 /nfs/dbraw/zinc/08/87/46/563088746.db2.gz ASFYIXILCUZSMU-WBMJQRKESA-N 1 0 487.408 2.454 1 0 JEAFRO C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)C[N@H+](C)CCCc1ccc(F)cc1 ZINC000029039047 563091029 /nfs/dbraw/zinc/09/10/29/563091029.db2.gz CKJOKWIJVHXLCN-IERDGZPVSA-N 1 0 455.538 2.452 1 0 JEAFRO CN1CCc2nc(C(=O)N[C@@H]3C[NH2+]CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128648 563096446 /nfs/dbraw/zinc/09/64/46/563096446.db2.gz YHKBTZIBCZKWPV-MAUKXSAKSA-N 1 0 473.002 2.156 1 0 JEAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+][C@@H](C)CO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029202922 563098190 /nfs/dbraw/zinc/09/81/90/563098190.db2.gz YXVXZKZCRFVQOJ-TXRVJJSJSA-N 1 0 457.479 2.084 1 0 JEAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccn1 ZINC000029343006 563101185 /nfs/dbraw/zinc/10/11/85/563101185.db2.gz GDXHFJFHAWNAEW-JOCHJYFZSA-N 1 0 458.566 2.278 1 0 JEAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCCc1ccccn1 ZINC000029344763 563101288 /nfs/dbraw/zinc/10/12/88/563101288.db2.gz SKXIODLCUDAQPH-HSZRJFAPSA-N 1 0 472.593 2.320 1 0 JEAFRO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@H](O)C[NH+](CCO)CCO ZINC000029559030 563106932 /nfs/dbraw/zinc/10/69/32/563106932.db2.gz OAZGLXFQIVEFTB-OAHLLOKOSA-N 1 0 480.924 2.201 1 0 JEAFRO COCc1nc2c(c(OC)cc(-c3nc4nc(N5CC[NH+](C)CC5)ccc4[nH]3)c2OC)n1C ZINC000034172832 563112320 /nfs/dbraw/zinc/11/23/20/563112320.db2.gz YMXYFXPXRJPITD-UHFFFAOYSA-N 1 0 451.531 2.427 1 0 JEAFRO CC(C)[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000036389217 563129824 /nfs/dbraw/zinc/12/98/24/563129824.db2.gz WKJJKOCFFPMSNU-COPCDDAFSA-N 1 0 450.583 2.371 1 0 JEAFRO CC(C)S(=O)(=O)N[C@H]1C[N@H+](C)C[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1 ZINC000038226507 563133378 /nfs/dbraw/zinc/13/33/78/563133378.db2.gz RFQLQHFUQMZUSO-RTWAWAEBSA-N 1 0 451.614 2.451 1 0 JEAFRO C[N@H+](CCCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000040801551 563148623 /nfs/dbraw/zinc/14/86/23/563148623.db2.gz DDLHFEJHTOOCEN-UHFFFAOYSA-N 1 0 455.602 2.373 1 0 JEAFRO CC(C)[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@H]12 ZINC000043206261 563168749 /nfs/dbraw/zinc/16/87/49/563168749.db2.gz OWFHUAMJYRCLKW-BIGMCNFVSA-N 1 0 496.652 2.178 1 0 JEAFRO COc1ccc2nccc(N3CC[C@H](SCC[NH2+]Cc4ccc5c(n4)NC(=O)CO5)C3)c2n1 ZINC000045323324 563188782 /nfs/dbraw/zinc/18/87/82/563188782.db2.gz ATCNPKSZRNXFKY-INIZCTEOSA-N 1 0 466.567 2.466 1 0 JEAFRO Cc1nn(CCOCC(F)(F)F)c2c1nc(N1CCC[NH2+]CC1)nc2Nc1ccncn1 ZINC000049072861 563201500 /nfs/dbraw/zinc/20/15/00/563201500.db2.gz JWQSKUQODCDYQU-UHFFFAOYSA-N 1 0 451.457 2.047 1 0 JEAFRO CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC[C@@H](C)[NH2+]C)cc2Cl)cc1 ZINC000049808029 563204262 /nfs/dbraw/zinc/20/42/62/563204262.db2.gz SKVDCKUSSHDFFW-ZXNLKCBRSA-N 1 0 494.028 2.133 1 0 JEAFRO Cc1ncnc(C)c1C(=O)N1C[C@@H]2C[N@@H+](CC[C@H](NC(=O)[C@H]3CCOC3)c3ccccc3)C[C@@H]2C1 ZINC000058534701 563206938 /nfs/dbraw/zinc/20/69/38/563206938.db2.gz BVGRCZVDLMLYAL-XQUALCHDSA-N 1 0 477.609 2.381 1 0 JEAFRO O=C(C1CC[NH+](Cc2ccncc2)CC1)N1CCC(n2c3ccccc3n(CCO)c2=O)CC1 ZINC000058581440 563207758 /nfs/dbraw/zinc/20/77/58/563207758.db2.gz WGQSWRLDQGXUQL-UHFFFAOYSA-N 1 0 463.582 2.266 1 0 JEAFRO CNCC(=O)O[C@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CC[NH2+]CC1 ZINC000085596803 291470993 /nfs/dbraw/zinc/47/09/93/291470993.db2.gz NGICZDJJZRXIGI-SNYIIPAISA-N 1 0 494.629 2.317 1 0 biogenic,in-vitro JEAFRO CNC(=[NH2+])N1C=C[C@H](C[NH2+]C)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@]4(O)C[C@]32[C@@H](CC1)CCCC[C@@H]4OC ZINC000103524585 560051218 /nfs/dbraw/zinc/05/12/18/560051218.db2.gz BPHVZOAKXKTXIW-UGRRLKPLSA-N 1 0 472.630 2.313 1 0 biogenic,in-vitro JEAFRO CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CC[NH2+]CC2)O3)O1 ZINC000085594998 560064128 /nfs/dbraw/zinc/06/41/28/560064128.db2.gz SAODXUOQZSAFHX-UPSDRLRGSA-O 1 0 496.584 2.288 1 0 biogenic,in-vitro JEAFRO NC(=[NH2+])c1cccc(OCCN2Cc3cc(-c4ccccc4S(N)(=O)=O)ccc3C2=O)c1 ZINC000001489342 562920326 /nfs/dbraw/zinc/92/03/26/562920326.db2.gz JALRSCURYNQKCV-UHFFFAOYSA-N 1 0 450.520 2.320 1 0 JEAFRO COc1cc2[nH+]c(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ncco2)c1OC ZINC000001904744 562924101 /nfs/dbraw/zinc/92/41/01/562924101.db2.gz PWHDGYLJKZMWQU-UHFFFAOYSA-N 1 0 482.541 2.454 1 0 JEAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCCC3)cc2c1=O ZINC000004076459 562932212 /nfs/dbraw/zinc/93/22/12/562932212.db2.gz PLLLXUMPWKFEFR-GOSISDBHSA-N 1 0 474.627 2.317 3 0 JEAFRO CCCCOC(=O)N[C@@H](CNC(=O)c1cccc(COc2ccc(C(N)=[NH2+])cc2)c1)C(=O)OC ZINC000004424115 562933437 /nfs/dbraw/zinc/93/34/37/562933437.db2.gz CNUDOQZUFIKDJU-FQEVSTJZSA-N 1 0 470.526 2.347 1 0 JEAFRO C[C@H](COc1cccc(C(N)=[NH2+])c1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1 ZINC000013442895 562963748 /nfs/dbraw/zinc/96/37/48/562963748.db2.gz KLGJPFQHPZNPDW-OAHLLOKOSA-N 1 0 452.536 2.482 1 0 JEAFRO CCNc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000013527008 562971710 /nfs/dbraw/zinc/97/17/10/562971710.db2.gz MLDYDFWLYIKPSP-UHFFFAOYSA-N 1 0 453.934 2.178 1 0 JEAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(C[S@](=O)c3ccccc32)CC1 ZINC000013687629 562984561 /nfs/dbraw/zinc/98/45/61/562984561.db2.gz WOUGJKDMKNEXFC-JTMIDMFHSA-N 1 0 483.634 2.107 1 0 JEAFRO Cc1ccc(S(=O)(=O)NCCCC[NH+]2CCN(c3cccc(NS(C)(=O)=O)c3)CC2)cc1 ZINC000013703806 562984596 /nfs/dbraw/zinc/98/45/96/562984596.db2.gz FZFGXPJTXCSIRW-UHFFFAOYSA-N 1 0 480.656 2.247 1 0 JEAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(COc3ccccc32)CC1 ZINC000013687637 562984613 /nfs/dbraw/zinc/98/46/13/562984613.db2.gz KECXYHGNNHLMAT-OAQYLSRUSA-N 1 0 451.567 2.378 1 0 JEAFRO [NH3+]CCCOCCCCOCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1 ZINC000013835269 563001337 /nfs/dbraw/zinc/00/13/37/563001337.db2.gz CXAPCXVRRKIUMC-VWLOTQADSA-N 1 0 485.625 2.331 1 0 JEAFRO C[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1 ZINC000014961858 563008480 /nfs/dbraw/zinc/00/84/80/563008480.db2.gz LPCZEZNQBUGMMX-ZZCKCESHSA-N 1 0 465.645 2.295 1 0 JEAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(OC)c(OCC(N)=O)c1)C(C)C ZINC000014967477 563009367 /nfs/dbraw/zinc/00/93/67/563009367.db2.gz YIDJPFWGQJGPFB-HZEGPAAWSA-N 1 0 465.635 2.395 1 0 JEAFRO COc1cc(-c2nc3nc(N4CC[NH+](C)CC4)ccc3[nH]2)c(OC)c2nc(COC(C)=O)n(C)c21 ZINC000018180426 563014561 /nfs/dbraw/zinc/01/45/61/563014561.db2.gz BKDOSMQFNDTFQK-UHFFFAOYSA-N 1 0 479.541 2.344 1 0 JEAFRO O=C(OCc1ccccc1)N1CCNCC[NH2+]CCN(C(=O)OCc2ccccc2)CCNCC1 ZINC000019362259 563014862 /nfs/dbraw/zinc/01/48/62/563014862.db2.gz VHURGJDXQYGKNG-UHFFFAOYSA-N 1 0 483.613 2.046 1 0 JEAFRO COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc(N)c2cc1OC ZINC000025985837 563021010 /nfs/dbraw/zinc/02/10/10/563021010.db2.gz ZFRTXZXTDUWKCL-JOCHJYFZSA-N 1 0 450.495 2.323 1 0 JEAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(CN4CCOCC4)c[nH]3)cc2)cc1OC ZINC000026016530 563021883 /nfs/dbraw/zinc/02/18/83/563021883.db2.gz JLKZKTWIISMPBF-QHCPKHFHSA-N 1 0 496.608 2.498 1 0 JEAFRO C[C@]([NH3+])(CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000026264212 563024804 /nfs/dbraw/zinc/02/48/04/563024804.db2.gz IALYIOCJBMWEKT-SQHAQQRYSA-N 1 0 474.605 2.412 1 0 JEAFRO CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(C[NH3+])cc(=O)oc3c2C)OC1(C)C ZINC000026728277 563034088 /nfs/dbraw/zinc/03/40/88/563034088.db2.gz WYLOBXMZWGKJTL-NQRVTCLYSA-N 1 0 486.521 2.312 1 0 JEAFRO CNC(=O)CCCC[C@@H](Cc1ccccc1)[NH2+]C[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 ZINC000026829797 563036124 /nfs/dbraw/zinc/03/61/24/563036124.db2.gz AEQVWHWUJWAWAQ-UGKGYDQZSA-N 1 0 463.600 2.304 1 0 JEAFRO NC(=[NH2+])c1cccc(N(CCCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(N)=O)c1 ZINC000026847185 563037163 /nfs/dbraw/zinc/03/71/63/563037163.db2.gz YEZAEAJMYZBLJW-UHFFFAOYSA-N 1 0 465.579 2.210 1 0 JEAFRO C[C@](Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccc(O)cc1)C(=O)NCCC[NH3+] ZINC000027081806 563039081 /nfs/dbraw/zinc/03/90/81/563039081.db2.gz OVCDVKPPPCEASZ-RBJSKKJNSA-N 1 0 494.636 2.289 1 0 JEAFRO C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CC[NH2+]C[C@H](O)COc2cccc3[nH]ccc32)cc1 ZINC000027105346 563040291 /nfs/dbraw/zinc/04/02/91/563040291.db2.gz RIPLDNAJHPDOSO-APWZRJJASA-N 1 0 463.538 2.386 1 0 JEAFRO CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)[NH3+] ZINC000027853285 563051938 /nfs/dbraw/zinc/05/19/38/563051938.db2.gz OQKXMXZVLQMOGV-XZOQPEGZSA-N 1 0 477.609 2.186 1 0 JEAFRO COc1ccc(C(=O)NC(=O)NC2CC[NH+](C[C@H](O)COc3ccccc3OC)CC2)cc1 ZINC000027985404 563053728 /nfs/dbraw/zinc/05/37/28/563053728.db2.gz PGWRWJAELDNDBK-IBGZPJMESA-N 1 0 457.527 2.048 1 0 JEAFRO COc1ccc(C(=O)NC(=O)NC2CC[NH+](C[C@@H](O)COc3ccccc3OC)CC2)cc1 ZINC000027985399 563053734 /nfs/dbraw/zinc/05/37/34/563053734.db2.gz PGWRWJAELDNDBK-LJQANCHMSA-N 1 0 457.527 2.048 1 0 JEAFRO CCn1c(=O)/c(=C2\Sc3ccc4ccccc4c3N2C)s/c1=C\c1cccc[n+]1CCO ZINC000028103372 563056148 /nfs/dbraw/zinc/05/61/48/563056148.db2.gz JOAHVGGFTOTSQZ-WJTDDFOZSA-N 1 0 462.620 2.499 1 0 JEAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2cc(OCC[n+]4ccccc4)ccc2nc1-3 ZINC000028367897 563062131 /nfs/dbraw/zinc/06/21/31/563062131.db2.gz WXSIPMGNWUNVOL-MHZLTWQESA-N 1 0 470.505 2.446 1 0 JEAFRO C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ncc(C(=O)NCCC[NH+](C)C)s4)cc3c21 ZINC000028902436 563086331 /nfs/dbraw/zinc/08/63/31/563086331.db2.gz NRLCFFMSUFHIBJ-GFCCVEGCSA-N 1 0 454.556 2.405 1 0 JEAFRO Cc1ccc(C[NH2+]C[C@H](NC(=O)[C@@H](C)NC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1 ZINC000028952339 563087465 /nfs/dbraw/zinc/08/74/65/563087465.db2.gz XXJCFRBVSSSZGA-BEFAXECRSA-N 1 0 464.488 2.200 1 0 JEAFRO [NH3+][C@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1[C@@H](O)C1CC1)Cc1cc(F)c(F)cc1F ZINC000028959012 563088638 /nfs/dbraw/zinc/08/86/38/563088638.db2.gz PWBSQBGRKYZZLO-GOPGUHFVSA-N 1 0 477.409 2.329 1 0 JEAFRO CC[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn2CC)CCS(=O)(=O)N(C)c3c1 ZINC000034581927 563113860 /nfs/dbraw/zinc/11/38/60/563113860.db2.gz OTTLWNIOFJDSBI-XUZZJYLKSA-N 1 0 498.649 2.295 1 0 JEAFRO CSCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CC[NH2+]CC2)nn1 ZINC000036386736 563128927 /nfs/dbraw/zinc/12/89/27/563128927.db2.gz OEHZSTWMDCVJBQ-QFIPXVFZSA-N 1 0 496.722 2.166 3 0 JEAFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](c4ccc(CSC(N)=[NH2+])cc4)C3)[C@H](C)[C@H]12 ZINC000040503864 563144691 /nfs/dbraw/zinc/14/46/91/563144691.db2.gz CUISHMYHWJMGKN-NBLURSEKSA-N 1 0 476.624 2.103 1 0 JEAFRO Cc1ccc(NS(C)(=O)=O)c(OCC[N@@H+](C)CCc2ccc(NS(C)(=O)=O)cc2)c1 ZINC000040617229 563146977 /nfs/dbraw/zinc/14/69/77/563146977.db2.gz QANPTRXEJYFHCM-UHFFFAOYSA-N 1 0 455.602 2.291 1 0 JEAFRO [NH3+][C@@H](CC(=O)N1N=CC[C@H]1C(=O)Nc1ccc(N2CCOCC2)cc1)Cc1cc(F)c(F)cc1F ZINC000040894658 563153689 /nfs/dbraw/zinc/15/36/89/563153689.db2.gz PLQMZGKELMGIBA-ZHRRBRCNSA-N 1 0 489.498 2.426 1 0 JEAFRO CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(C[N@@H+]3CC[C@@H](O)C3)ccc21 ZINC000040954229 563160408 /nfs/dbraw/zinc/16/04/08/563160408.db2.gz LSEPNYIMWPZFLK-QGZVFWFLSA-N 1 0 480.594 3.078 1 0 JEAFRO CSc1ccc(CN[C@@H]2CC[NH2+]C[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040975426 563162007 /nfs/dbraw/zinc/16/20/07/563162007.db2.gz RZNILJFESMQPTO-UXHICEINSA-N 1 0 495.571 2.376 1 0 JEAFRO CN(C[C@@H]1CCCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F)S(=O)(=O)C(F)(F)F ZINC000043064807 563165987 /nfs/dbraw/zinc/16/59/87/563165987.db2.gz HRPXFEWNYGNBNG-NEPJUHHUSA-N 1 0 461.428 2.136 1 0 JEAFRO COC(=O)[C@H]1c2cc(C=CC(=O)NCCCCNC(N)=[NH2+])ccc2O[C@@H]1c1ccc(O)cc1 ZINC000045253389 563182173 /nfs/dbraw/zinc/18/21/73/563182173.db2.gz NUJFXJZNVREWNB-XDFRUBORSA-N 1 0 452.511 2.175 1 0 JEAFRO Nc1cccc(OCCC[NH+]2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000045285933 563183902 /nfs/dbraw/zinc/18/39/02/563183902.db2.gz RPFMWPCKOQZLEG-DEOSSOPVSA-N 1 0 472.540 2.113 1 0 JEAFRO COCCN([C@H](C)C(=O)N[C@@H](C[NH+]1CCCC1)c1ccccc1)S(=O)(=O)c1c(C)noc1C ZINC000045303078 563187067 /nfs/dbraw/zinc/18/70/67/563187067.db2.gz METZHZQTQLLHOI-NQIIRXRSSA-N 1 0 478.615 2.270 1 0 JEAFRO CNC(=O)Nc1ccc(-c2nc3c(cnn3CC[NH+](C)C)c(N3C[C@H]4CC[C@@H](C3)O4)n2)cc1 ZINC000045387329 563194667 /nfs/dbraw/zinc/19/46/67/563194667.db2.gz YXXWYUPQBRBNLU-HDICACEKSA-N 1 0 450.547 2.174 1 0 JEAFRO CN(C(=O)[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc21)C1CC[NH+](C)CC1 ZINC000049036949 563199070 /nfs/dbraw/zinc/19/90/70/563199070.db2.gz SWMSBVBSLRZXPX-FQEVSTJZSA-N 1 0 471.579 2.303 1 0 JEAFRO NC(=[NH2+])NCCC[C@H](NC(=O)c1cccc(-c2cccc(NC(=O)CCCCC[NH3+])c2)c1)C(=O)[O-] ZINC000049046613 563199451 /nfs/dbraw/zinc/19/94/51/563199451.db2.gz YFIGJIGNRVOEDI-NRFANRHFSA-N 1 0 482.585 2.257 1 0 JEAFRO CC(=O)c1cc(C(=O)N2CC([NH3+])C2)c(Nc2ccc(I)cc2F)n1C ZINC000053314078 563205840 /nfs/dbraw/zinc/20/58/40/563205840.db2.gz XAFMIDMQPXYJKC-UHFFFAOYSA-N 1 0 456.259 2.498 1 0 JEAFRO O=C(Nc1ccc(Cl)cn1)[C@H]1C[NH2+]C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000058575813 563207651 /nfs/dbraw/zinc/20/76/51/563207651.db2.gz FTQZLCSFOJPPMA-HOTGVXAUSA-N 1 0 455.877 2.438 1 0 JEAFRO Cc1nc2nc(C(=O)N3CC[C@H](NS(C)(=O)=O)C3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058575976 563207655 /nfs/dbraw/zinc/20/76/55/563207655.db2.gz BYPUTAKAOUIYHF-ZDUSSCGKSA-N 1 0 497.408 2.234 1 0 JEAFRO CCOC[C@]1(O)C(C(=O)[O-])=C2C[C@H]3CC[C@@H](C)[C@@]24[C@@H]1CC[C@@]1(C[NH2+]C)C=CN(C(=[NH2+])NC)C[C@]341 ZINC000103524709 560051283 /nfs/dbraw/zinc/05/12/83/560051283.db2.gz VWLIPPZBYBXOQY-KMFHDIMTSA-N 1 0 472.630 2.171 1 0 biogenic,in-vitro JEAFRO COc1cc(C[C@]2([C@@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)OC(C)=O)CC[NH2+][C@H](O)C2)ccc1O ZINC000085596808 560063309 /nfs/dbraw/zinc/06/33/09/560063309.db2.gz HILUWYIJYNDKRB-CTGDYLRZSA-N 1 0 481.586 2.436 1 0 biogenic,in-vitro JEAFRO CCOC(=O)C[C@H](NC(=O)CCC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc2c(c1)OCO2 ZINC000003791580 562928206 /nfs/dbraw/zinc/92/82/06/562928206.db2.gz DMRHYZGJXQBDMR-KRWDZBQOSA-N 1 0 454.483 2.229 1 0 JEAFRO C[N@H+]([C@@H](CC(=O)[O-])C(=O)N1CCCC[C@H]1CCOC1CCN(C(N)=[NH2+])CC1)C1CCCCC1 ZINC000003831815 562929518 /nfs/dbraw/zinc/92/95/18/562929518.db2.gz LWPWODBKDAPVFD-FPOVZHCZSA-N 1 0 465.639 2.240 1 0 JEAFRO Nc1cc2cc[nH+]c(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2cc3ncccc3s2)C1=O ZINC000003919811 562929856 /nfs/dbraw/zinc/92/98/56/562929856.db2.gz UORSJJNIHCUTDL-INIZCTEOSA-N 1 0 468.564 2.088 1 0 JEAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCCC3)cc2c1=O ZINC000004076463 562932157 /nfs/dbraw/zinc/93/21/57/562932157.db2.gz PLLLXUMPWKFEFR-SFHVURJKSA-N 1 0 474.627 2.317 3 0 JEAFRO COc1cc(-c2nc3nc(N4CC[NH+](C)CC4)ccc3[nH]2)c(OC)c2nc(COC(C)=O)[nH]c21 ZINC000005800844 562934783 /nfs/dbraw/zinc/93/47/83/562934783.db2.gz ULDFBGYGONQCDE-UHFFFAOYSA-N 1 0 465.514 2.333 1 0 JEAFRO Cc1cccc(C[NH+]2CCC(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)c1 ZINC000006577091 562937629 /nfs/dbraw/zinc/93/76/29/562937629.db2.gz JFQVJBCGULKOJJ-NRFANRHFSA-N 1 0 459.616 2.147 3 0 aggregator JEAFRO NC(=[NH2+])N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@H](CC(=O)[O-])[NH2+]C2CCCCCC2)CC1 ZINC000013473946 562966563 /nfs/dbraw/zinc/96/65/63/562966563.db2.gz LCCSPLBHNLGJIP-FPOVZHCZSA-N 1 0 465.639 2.288 1 0 JEAFRO O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)CC[NH2+]CCc1ccccc1)ccc2[O-] ZINC000013524202 562971193 /nfs/dbraw/zinc/97/11/93/562971193.db2.gz HXYOIWGDYHZCES-UHFFFAOYSA-N 1 0 463.625 2.477 1 0 JEAFRO COc1ccc(OC[C@@H]2CC[C@H]3CN(c4nc5nc(-c6ccco6)nn5c(N)n4)CC[N@@H+]3C2)cc1 ZINC000013585811 562976375 /nfs/dbraw/zinc/97/63/75/562976375.db2.gz DHWRYELCNPJLRF-SJORKVTESA-N 1 0 476.541 2.350 1 0 JEAFRO Nc1nc(N2CC[N@@H+]3C[C@H](COc4cccc(F)c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585817 562976427 /nfs/dbraw/zinc/97/64/27/562976427.db2.gz FARQWWRBQXFTDH-WBVHZDCISA-N 1 0 464.505 2.480 1 0 JEAFRO NC(=[NH2+])N1CCC[C@H](CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000013739744 562986628 /nfs/dbraw/zinc/98/66/28/562986628.db2.gz WWJJOLLOSVQTGQ-HYBUGGRVSA-N 1 0 493.633 2.451 1 0 JEAFRO [NH3+]CCCOCCCCOCCCNC(=O)[C@H](Cc1cccc(O)c1)NC(=O)Cc1ccccc1 ZINC000013835267 563001311 /nfs/dbraw/zinc/00/13/11/563001311.db2.gz YKEITBBQFHKZKC-VWLOTQADSA-N 1 0 485.625 2.331 1 0 JEAFRO C[NH2+]Cc1ccccc1N1CCC(N2CCc3c(C(N)=O)nn(-c4ccc(OC)cc4)c3C2=O)CC1 ZINC000014969589 563009547 /nfs/dbraw/zinc/00/95/47/563009547.db2.gz YNFFFTKJHNMRSM-UHFFFAOYSA-N 1 0 488.592 2.367 1 0 JEAFRO CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C[NH+](CCO)CCO)cc1 ZINC000014974825 563010194 /nfs/dbraw/zinc/01/01/94/563010194.db2.gz BKMVVZCNLNNZIC-UHFFFAOYSA-N 1 0 474.945 2.345 1 0 JEAFRO CC[C@H](C(=O)NCCN1CC[NH+](C)CC1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C ZINC000020416986 563016122 /nfs/dbraw/zinc/01/61/22/563016122.db2.gz TUEUIIQDTDWKIT-JOCHJYFZSA-N 1 0 450.587 2.119 3 0 JEAFRO CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CC[NH2+]CC1)CCCC3)C(=O)N2 ZINC000022932327 563018523 /nfs/dbraw/zinc/01/85/23/563018523.db2.gz MCXTWWUDVBGLTL-PGMHBOJBSA-N 1 0 483.638 2.132 1 0 JEAFRO O[C@@H](Cn1cnc2c1ncnc2-n1cncn1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022937596 563019071 /nfs/dbraw/zinc/01/90/71/563019071.db2.gz DZCBKKULKQHYHN-HSZRJFAPSA-N 1 0 495.591 2.175 1 0 JEAFRO CCOC(=O)C[C@@H](NC(=O)CCC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(OCC)nc1 ZINC000026404926 563027852 /nfs/dbraw/zinc/02/78/52/563027852.db2.gz OFJIPVDCRZNLMC-GOSISDBHSA-N 1 0 455.515 2.294 1 0 JEAFRO CN(C(=O)Cc1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1)[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000026574252 563030201 /nfs/dbraw/zinc/03/02/01/563030201.db2.gz YYTNVVBMOFTKNZ-JOCHJYFZSA-N 1 0 493.651 2.250 1 0 JEAFRO CC[NH2+]CCc1c2c(nc3cc4c(cc31)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000026950606 563037942 /nfs/dbraw/zinc/03/79/42/563037942.db2.gz MLVGSPYHWOIOHY-SANMLTNESA-N 1 0 477.517 2.003 1 0 JEAFRO CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CC[NH2+]C(C)C)OCO3 ZINC000026950796 563037949 /nfs/dbraw/zinc/03/79/49/563037949.db2.gz ABRZXIMZMMEOSK-SANMLTNESA-N 1 0 477.517 2.349 1 0 JEAFRO COCCc1ccc(OC[C@H](O)C[NH2+]CCC(=O)Nc2ccc(C3=NNC(=O)C[C@@H]3C)cc2)cc1 ZINC000027104768 563040155 /nfs/dbraw/zinc/04/01/55/563040155.db2.gz CJECYODSXWTYSY-PGRDOPGGSA-N 1 0 482.581 2.094 1 0 JEAFRO COCCc1ccc(OC[C@@H](O)C[NH2+]CCC(=O)Nc2ccc(C3=NNC(=O)C[C@@H]3C)cc2)cc1 ZINC000027104765 563040168 /nfs/dbraw/zinc/04/01/68/563040168.db2.gz CJECYODSXWTYSY-AVRDEDQJSA-N 1 0 482.581 2.094 1 0 JEAFRO CCC(=O)Nc1ccc(OC[C@@H](O)C[NH2+]CCNC(=O)Cc2ccccc2)c(Br)c1 ZINC000027181738 563040755 /nfs/dbraw/zinc/04/07/55/563040755.db2.gz DAMXUWZULKELII-SFHVURJKSA-N 1 0 478.387 2.486 1 0 JEAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)[NH3+])C(=O)NCCc1ccccc1 ZINC000027440817 563044359 /nfs/dbraw/zinc/04/43/59/563044359.db2.gz UFZFZIFQIKBQDH-NGXZDTIWSA-N 1 0 491.636 2.432 1 0 JEAFRO CCOC(=O)C[C@@H](NC(=O)c1ccc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc1)C(=O)OCC ZINC000027709670 563049735 /nfs/dbraw/zinc/04/97/35/563049735.db2.gz GBLLLPBOUIEBSM-LJQANCHMSA-N 1 0 494.552 2.329 1 0 JEAFRO Cn1c2ncn(CCCN3CC[NH+](CCCSc4ccc(Cl)cc4)CC3)c2c(=O)n(C)c1=O ZINC000027719880 563050288 /nfs/dbraw/zinc/05/02/88/563050288.db2.gz LUAJOLYVQKEZNV-UHFFFAOYSA-N 1 0 491.061 2.277 1 0 JEAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(C[C@@H](O)c3ccccc32)CC1 ZINC000027724055 563050376 /nfs/dbraw/zinc/05/03/76/563050376.db2.gz XPUUSHNCNMQACG-DHIUTWEWSA-N 1 0 465.594 2.423 1 0 JEAFRO NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccc2)c1 ZINC000027763805 563051578 /nfs/dbraw/zinc/05/15/78/563051578.db2.gz OCFVPXSVUGEHLH-HSZRJFAPSA-N 1 0 469.545 2.426 1 0 JEAFRO [NH3+]Cc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(O)CC2)cc1 ZINC000027857687 563052042 /nfs/dbraw/zinc/05/20/42/563052042.db2.gz LTDRYDHVYJFYIH-DEOSSOPVSA-N 1 0 467.591 2.171 1 0 JEAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(OC)c1)N(C)[C@@H]2c1cccc(OC)c1 ZINC000028107065 563056315 /nfs/dbraw/zinc/05/63/15/563056315.db2.gz BMNZJVKVPUWYSH-VLHNATBGSA-N 1 0 496.560 2.265 1 0 JEAFRO COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)c1F ZINC000028112134 563056495 /nfs/dbraw/zinc/05/64/95/563056495.db2.gz GJNCCGNYBNRGJO-IBGZPJMESA-N 1 0 498.461 2.335 1 0 JEAFRO COc1cccc(-n2c(=O)n(Cc3ccccc3C)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)c1F ZINC000028116210 563056578 /nfs/dbraw/zinc/05/65/78/563056578.db2.gz YGCSWHSHSWSFCM-FQEVSTJZSA-N 1 0 476.508 2.365 1 0 JEAFRO CCS(=O)(=O)Nc1cccc([C@@H](O)C[NH2+]CCc2c[nH]c3c2cccc3S(C)(=O)=O)c1 ZINC000028458548 563064306 /nfs/dbraw/zinc/06/43/06/563064306.db2.gz UJGCVOBZOUEARO-IBGZPJMESA-N 1 0 465.597 2.199 1 0 JEAFRO C[C@H]1C[C@@H]1CNc1cc(C(=O)N[C@H](C[NH3+])Cc2cc(F)cc(F)c2)cc(N(C)S(C)(=O)=O)n1 ZINC000028706461 563075492 /nfs/dbraw/zinc/07/54/92/563075492.db2.gz SGGMSEUTLOBCFL-CRFBAAHOSA-N 1 0 481.569 2.123 1 0 JEAFRO CCc1cc(NC(=O)N[C@H](C)[C@@H](O)C[N@H+](C)[C@@H](C)[C@@H](O)c2ccccc2)cc(-c2nnnn2C)c1 ZINC000029039811 563091290 /nfs/dbraw/zinc/09/12/90/563091290.db2.gz IBXWXSQRMSFMKL-YHFSLCLQSA-N 1 0 481.601 2.364 1 0 JEAFRO COc1cc(C[N@@H+]2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)ccc1O ZINC000029125603 563094780 /nfs/dbraw/zinc/09/47/80/563094780.db2.gz NDAHDVZAYCIMND-OAHLLOKOSA-N 1 0 466.460 2.122 1 0 JEAFRO COCOCC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[NH2+]C(C)C ZINC000029480801 563105275 /nfs/dbraw/zinc/10/52/75/563105275.db2.gz KUKZNQNIXUUIIF-HHHXNRCGSA-N 1 0 493.560 2.221 1 0 JEAFRO Cn1c(=O)cc(-c2ccncc2F)nc1N1CCO[C@@H](c2ccc(OCC[NH+](C)C)cc2)C1 ZINC000035820896 563120454 /nfs/dbraw/zinc/12/04/54/563120454.db2.gz PPJYGEMHAMYMKM-JOCHJYFZSA-N 1 0 453.518 2.500 1 0 JEAFRO O=c1[nH]c(=O)c2cccc(OC[C@@H](O)C[NH+]3CCC4(Cc5cc(Cl)ccc5O4)CC3)c2[nH]1 ZINC000036410900 563129907 /nfs/dbraw/zinc/12/99/07/563129907.db2.gz QJGYBDAZSZAQSY-INIZCTEOSA-N 1 0 457.914 2.079 1 0 JEAFRO COCCOc1ccc2c(c1)CC[N@@H+](CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)CC2 ZINC000038461711 563134654 /nfs/dbraw/zinc/13/46/54/563134654.db2.gz ZVMSMWQJEBVKMH-UHFFFAOYSA-N 1 0 488.552 2.442 1 0 JEAFRO CNC(=O)Nc1ccc(-c2nc3c(cnn3C3CC[NH+](C)CC3)c(N3CCOCC3)n2)cc1 ZINC000043013165 563164245 /nfs/dbraw/zinc/16/42/45/563164245.db2.gz GFDHDIYLLBVZPF-UHFFFAOYSA-N 1 0 450.547 2.348 1 0 JEAFRO CCC[NH2+]CCCCC[C@@H](CC)SC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000049051423 563199972 /nfs/dbraw/zinc/19/99/72/563199972.db2.gz APKVRYIJPJUEJF-SQDDPSDBSA-N 1 0 452.625 2.100 1 0 JEAFRO CCC[NH2+]CCCCC[C@H](CC)SC[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000049051436 563199999 /nfs/dbraw/zinc/19/99/99/563199999.db2.gz APKVRYIJPJUEJF-KOQFQKTKSA-N 1 0 452.625 2.100 1 0 JEAFRO CN1CCc2nc(C(=O)N[C@H]3CC[NH2+]C[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000058487372 563206596 /nfs/dbraw/zinc/20/65/96/563206596.db2.gz IXZPJIUGSCCDCQ-MAUKXSAKSA-N 1 0 473.002 2.156 1 0 JEAFRO CN1CCc2nc(C(=O)N[C@H]3C[NH2+]CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000058538551 563207056 /nfs/dbraw/zinc/20/70/56/563207056.db2.gz YHKBTZIBCZKWPV-QAPCUYQASA-N 1 0 473.002 2.156 1 0 JEAFRO CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000059201493 563208903 /nfs/dbraw/zinc/20/89/03/563208903.db2.gz WKJJKOCFFPMSNU-BWAGFHJFSA-N 1 0 450.583 2.371 3 0 JEAFRO C[NH2+][C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(-c2cccs2)n1)C(C)C ZINC000059201465 563208932 /nfs/dbraw/zinc/20/89/32/563208932.db2.gz QYSKBJZCVJCKQL-QILLFSRXSA-N 1 0 477.656 2.228 1 0 JEAFRO CNC(=[NH2+])N1C=C[C@@]2(C[NH2+]C)C=C[C@H]3[C@@]45C6=C(C(=O)[O-])[C@]3(O)C(=O)CCCC[C@@H]4CC[C@H](C6)[C@@]52C1 ZINC000103524540 560051285 /nfs/dbraw/zinc/05/12/85/560051285.db2.gz CMILJLANSVBWOB-QYQUDYHJSA-N 1 0 480.609 2.033 1 0 biogenic,in-vitro JEAFRO CC[C@H](CC[C@H](O)C[C@@H](CCc1cc(OC)c(O)cc1CO)OC(C)=O)CNC(=[NH2+])NC ZINC000085628368 560068620 /nfs/dbraw/zinc/06/86/20/560068620.db2.gz NVDIQDSHIXJMES-LSTHTHJFSA-N 1 0 453.580 2.059 1 0 biogenic,in-vitro JEAFRO CNC(=[NH2+])N[C@H](CCCC(=O)C=C(O)CCc1ccc(O)c2c1CCCO2)CCn1ccnc1 ZINC000085627068 560069027 /nfs/dbraw/zinc/06/90/27/560069027.db2.gz FIWGLJJANCYIKL-LJQANCHMSA-O 1 0 470.594 2.167 1 0 biogenic,in-vitro JEAFRO COC1=C(CO)C(=O)O/C1=C1/OC2=CCC[N@@H+]3[C@H]([C@@H](O)CC4CCCC4)CCC[C@H]3[C@H]2[C@@H]1CO ZINC000085532487 560072632 /nfs/dbraw/zinc/07/26/32/560072632.db2.gz ZLIZEXFLXZOEJI-XXDHUZDESA-N 1 0 475.582 2.354 1 0 biogenic,in-vitro JEAFRO CC[C@]1(OC(=O)[C@@H](N)CCCC[NH3+])c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000003594224 562927345 /nfs/dbraw/zinc/92/73/45/562927345.db2.gz SFGGBQIDQABUSH-SIBVEZHUSA-N 1 0 476.533 2.087 1 0 JEAFRO COC(=O)c1c(OC[C@@H]2CCC[N@H+](C)C2)cc(=O)n2c1CCN(Cc1ccc(OC)c(O)c1)CC2 ZINC000012030881 562958806 /nfs/dbraw/zinc/95/88/06/562958806.db2.gz VBWXEOXJMJEVRM-LJQANCHMSA-N 1 0 485.581 2.128 1 0 JEAFRO COCC[NH2+][C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000013473802 562966359 /nfs/dbraw/zinc/96/63/59/562966359.db2.gz YDGWVSMVPVRMPM-QWIYEXKTSA-N 1 0 457.479 2.350 1 0 JEAFRO Nc1ncc2c(n1)CC[C@H](CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C(c1ccccc1)c1ccccc1)C2 ZINC000013488034 562968132 /nfs/dbraw/zinc/96/81/32/562968132.db2.gz KVDQASRECVBUAF-VFHOHQAYSA-N 1 0 498.631 2.430 1 0 JEAFRO CN(CCCc1ccc2c(c1)OCO2)c1nc(NCCc2ccc(O)cc2)nc(N2CC[NH2+]CC2)n1 ZINC000013492568 562969769 /nfs/dbraw/zinc/96/97/69/562969769.db2.gz WVFVUQBIUYCCIB-UHFFFAOYSA-N 1 0 491.596 2.439 1 0 JEAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(N3CCC3)nc(Cl)c2-c2ccccc2)cc1 ZINC000013526940 562971604 /nfs/dbraw/zinc/97/16/04/562971604.db2.gz MDHQLUAMXGLVQQ-UHFFFAOYSA-N 1 0 450.930 2.374 1 0 JEAFRO Nc1nc(N2CC[N@@H+]3C[C@H](COc4ncnc5ccccc54)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585854 562976435 /nfs/dbraw/zinc/97/64/35/562976435.db2.gz BGXZPFVUHPXAOX-SJORKVTESA-N 1 0 498.551 2.284 1 0 JEAFRO O=C1[C@@H](NS(=O)(=O)c2cc3nc(Cl)ccc3s2)CCN1CCNc1cc[nH+]cc1 ZINC000025981118 563020979 /nfs/dbraw/zinc/02/09/79/563020979.db2.gz KFSVFJJDFLPQQL-ZDUSSCGKSA-N 1 0 451.961 2.336 1 0 JEAFRO CN(C(=O)Cc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000026574250 563030199 /nfs/dbraw/zinc/03/01/99/563030199.db2.gz JCOFQCIGXFHKCL-JOCHJYFZSA-N 1 0 493.651 2.250 1 0 JEAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(ccnc4Cl)s3)C2=O)c1 ZINC000026657037 563032508 /nfs/dbraw/zinc/03/25/08/563032508.db2.gz FUPVQKDKIXJWIU-AWEZNQCLSA-N 1 0 463.972 2.313 1 0 JEAFRO CS(=O)(=O)Nc1ccc(C(=O)N[C@@H]2CCCC[C@H]2[NH2+]C[C@@H](O)COc2ccccc2)cc1 ZINC000026734717 563034319 /nfs/dbraw/zinc/03/43/19/563034319.db2.gz JSKILVOQWJCNKB-CEMLEFRQSA-N 1 0 461.584 2.129 1 0 JEAFRO CC[C@@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2cc3c(cc2c1CC[NH2+]C(C)C)OCCO3 ZINC000026950040 563037825 /nfs/dbraw/zinc/03/78/25/563037825.db2.gz HHUCKZAVWUDGOJ-HHHXNRCGSA-N 1 0 491.544 2.391 1 0 JEAFRO CCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]CCNC(=O)Cc2ccccc2)c(Br)c1 ZINC000027181745 563040764 /nfs/dbraw/zinc/04/07/64/563040764.db2.gz DAMXUWZULKELII-GOSISDBHSA-N 1 0 478.387 2.486 1 0 JEAFRO CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCC[NH+]1CCCC1 ZINC000027423996 563043830 /nfs/dbraw/zinc/04/38/30/563043830.db2.gz XRVFWDDJBBPNJM-FCHUYYIVSA-N 1 0 488.629 2.394 1 0 JEAFRO COc1ccc(S(=O)(=O)N2CCc3cc(I)ccc32)cc1N1CC[NH2+]CC1 ZINC000027649031 563048542 /nfs/dbraw/zinc/04/85/42/563048542.db2.gz ASMBQCAYRRHYLW-UHFFFAOYSA-N 1 0 499.374 2.461 1 0 JEAFRO CCOC(=O)C1=C(COCC[NH2+]CC(=O)NC)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000027654756 563049076 /nfs/dbraw/zinc/04/90/76/563049076.db2.gz YIYYOMLTQOCIAW-SSRRSSPNSA-N 1 0 479.961 2.484 1 0 JEAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)c1ccccc1C[C@H]2O ZINC000027723674 563050353 /nfs/dbraw/zinc/05/03/53/563050353.db2.gz KERBBXIJUUJPDJ-DNQXCXABSA-N 1 0 474.605 2.410 1 0 JEAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@](C)(Cc1c[nH]c2ccccc12)NC=O ZINC000028218702 563057780 /nfs/dbraw/zinc/05/77/80/563057780.db2.gz QKCQRSOUTAZQSX-YIXXDRMTSA-N 1 0 488.592 2.235 1 0 JEAFRO [NH3+][C@@H](Cn1c(=O)n(Cc2c(F)cccc2F)c(=O)n(-c2ccccc2F)c1=O)c1ccccc1 ZINC000028342423 563060545 /nfs/dbraw/zinc/06/05/45/563060545.db2.gz MWAZFHKPZKCATC-FQEVSTJZSA-N 1 0 468.435 2.327 1 0 JEAFRO C[NH+](C)CCOC(=S)NC[C@H]1CN(c2ccc(-n3nnc4ccccc43)c(F)c2)C(=O)O1 ZINC000028524624 563067213 /nfs/dbraw/zinc/06/72/13/563067213.db2.gz XMYHIYNTUSZEBL-HNNXBMFYSA-N 1 0 458.519 2.338 1 0 JEAFRO Cc1ccc(O)c(Cn2c3cccc(C)c3nc2NC2CC[NH+](CCCS(N)(=O)=O)CC2)n1 ZINC000028710358 563076110 /nfs/dbraw/zinc/07/61/10/563076110.db2.gz ZOZLDFWBMGPRCT-UHFFFAOYSA-N 1 0 472.615 2.357 1 0 JEAFRO CC[C@H](C)[C@@H](NC(C)=O)C(=O)N1[C@H](C(=O)NCc2ccc(C(N)=[NH2+])cc2)C[C@@H]2CCCC[C@@H]21 ZINC000028903467 563086531 /nfs/dbraw/zinc/08/65/31/563086531.db2.gz BUGCWZXGNOSFMK-UGYJJSTPSA-N 1 0 455.603 2.297 1 0 JEAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C(N)=O)cc4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950380 563086990 /nfs/dbraw/zinc/08/69/90/563086990.db2.gz CNTJSXKDQRSIGB-PQNGQFLHSA-N 1 0 462.594 2.178 1 0 JEAFRO CC[N@H+](C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](C)[C@@H](O)Cc1ccc(F)cc1 ZINC000029039862 563091312 /nfs/dbraw/zinc/09/13/12/563091312.db2.gz IKILZXIIPZFUMD-IFOZNXLVSA-N 1 0 499.591 2.201 1 0 JEAFRO COc1ccc(CC[NH2+]C[C@@H](O)CN(C)S(=O)(=O)c2cccc3cnccc32)cc1OC ZINC000029130198 563096871 /nfs/dbraw/zinc/09/68/71/563096871.db2.gz LTHVOMFWHBXLDM-LJQANCHMSA-N 1 0 459.568 2.066 1 0 JEAFRO CS(=O)(=O)NCCN([C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccc(F)cc1 ZINC000029481170 563105337 /nfs/dbraw/zinc/10/53/37/563105337.db2.gz XWDFHIIYRONRQL-KNQAVFIVSA-N 1 0 481.615 2.127 1 0 JEAFRO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@@H](O)C[NH+](CCO)CCO ZINC000029559026 563106914 /nfs/dbraw/zinc/10/69/14/563106914.db2.gz OAZGLXFQIVEFTB-HNNXBMFYSA-N 1 0 480.924 2.201 1 0 JEAFRO C[C@@H](Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2[nH]c(=O)[nH]c21 ZINC000033989947 563111510 /nfs/dbraw/zinc/11/15/10/563111510.db2.gz PBMNUBNNIXBAIC-YJBOKZPZSA-N 1 0 477.521 2.103 1 0 JEAFRO O=C1COc2ccc(C[NH2+]C3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 ZINC000034846307 563116944 /nfs/dbraw/zinc/11/69/44/563116944.db2.gz RZIVGMQLIWOSLN-UHFFFAOYSA-N 1 0 471.945 2.046 1 0 JEAFRO COc1ccccc1N1CC[NH+](CCCCN2C(=O)C[C@@H](NC(=O)C3CCCCC3)C2=O)CC1 ZINC000036187830 563123922 /nfs/dbraw/zinc/12/39/22/563123922.db2.gz QWILWYRTJFBACP-OAQYLSRUSA-N 1 0 470.614 2.421 1 0 JEAFRO CS(=O)(=O)c1cccc(-c2ncnc(N3C[C@H]([NH3+])[C@@H](c4cc(F)c(F)cc4F)CC3=O)n2)c1 ZINC000036310920 563125677 /nfs/dbraw/zinc/12/56/77/563125677.db2.gz DVVYKAAFUGOJEV-KDOFPFPSSA-N 1 0 477.468 2.207 1 0 JEAFRO CCCCCC[NH2+][C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000040520764 563145109 /nfs/dbraw/zinc/14/51/09/563145109.db2.gz CCBIZGJNKWBWPM-JFDOVZFRSA-N 1 0 490.597 2.220 1 0 JEAFRO CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H]([NH3+])Cc2ccc(F)cc2)[C@@H](C)C1=O ZINC000040864881 563150896 /nfs/dbraw/zinc/15/08/96/563150896.db2.gz GQPNXZXCXCXNAT-MUEKUWCCSA-N 1 0 490.579 2.265 1 0 JEAFRO COc1cc(O)c2c(c1)/C=C/CC(=O)NCCC[N@H+](C)CCCNC(=O)CCC[C@H](C)OC2=O ZINC000040880931 563152940 /nfs/dbraw/zinc/15/29/40/563152940.db2.gz OMCBVQKGIQDMEE-YXOJNZSOSA-N 1 0 475.586 2.478 1 0 JEAFRO COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)[NH3+])n1 ZINC000040900500 563154708 /nfs/dbraw/zinc/15/47/08/563154708.db2.gz JOWAHYCRARBVIO-ZDUSSCGKSA-N 1 0 476.459 2.188 1 0 JEAFRO Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1C[NH2+]CC[C@H]1NCc1ccc(Cl)cc1 ZINC000040974647 563161765 /nfs/dbraw/zinc/16/17/65/563161765.db2.gz KFNLXORUUXKZHY-MOPGFXCFSA-N 1 0 483.922 2.307 1 0 JEAFRO CSc1ccc(CN[C@@H]2CC[NH2+]C[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040975430 563161947 /nfs/dbraw/zinc/16/19/47/563161947.db2.gz RZNILJFESMQPTO-WOJBJXKFSA-N 1 0 495.571 2.376 1 0 JEAFRO CC(=O)N[C@@H]1Cc2c3ccccc3[nH]c2CN([C@@H](CCCC[NH3+])C(=O)NCCc2ccccc2)C1=O ZINC000040979890 563162334 /nfs/dbraw/zinc/16/23/34/563162334.db2.gz BZBKOTKAPXOMFC-RSXGOPAZSA-N 1 0 489.620 2.414 1 0 JEAFRO CCc1cn2c3c1cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C1CC1)cc3OS(=O)(=O)CC2 ZINC000043020111 563164855 /nfs/dbraw/zinc/16/48/55/563164855.db2.gz GLABHUZSEHKTBW-XZOQPEGZSA-N 1 0 497.617 2.380 1 0 JEAFRO CCOc1ccc(Cc2cc([C@@H]3O[C@H](OCC[NH+](C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 ZINC000045255280 563182639 /nfs/dbraw/zinc/18/26/39/563182639.db2.gz AKPQPDAOEGXSIR-DJCPXJLLSA-N 1 0 465.974 2.388 1 0 JEAFRO COc1ccc2nccc(N3C[C@H]4C[C@@H]3CN4CC[NH2+]Cc3ccc4c(n3)NC(=O)CS4)c2n1 ZINC000045303152 563187098 /nfs/dbraw/zinc/18/70/98/563187098.db2.gz QQJOKCCSGTWGHZ-IAGOWNOFSA-N 1 0 477.594 2.130 1 0 JEAFRO CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC[C@H](C)[NH2+]C)cc2Cl)cc1 ZINC000049808030 563204266 /nfs/dbraw/zinc/20/42/66/563204266.db2.gz SKVDCKUSSHDFFW-BKBXQFPMSA-N 1 0 494.028 2.133 1 0 JEAFRO CN1CCN(C(=O)c2ccc(-c3cc4nc(NCCC[NH+](C)C)n(C)c(=O)c4s3)cc2)CC1 ZINC000061904949 563210232 /nfs/dbraw/zinc/21/02/32/563210232.db2.gz WGJYBJWFOQSFKU-UHFFFAOYSA-N 1 0 468.627 2.413 3 0 JEAFRO CNC(=[NH2+])N1C=C[C@H](C[NH2+]C)[C@@]23[C@H]4CC5=C(C(=O)[O-])[C@@]6(O)C[C@]52[C@](CC4)(CC[C@@H]13)CCCCC6=O ZINC000103524618 560051248 /nfs/dbraw/zinc/05/12/48/560051248.db2.gz SHNVSFIZPNCJIC-MGEPVKIWSA-N 1 0 482.625 2.400 1 0 biogenic,in-vitro JEAFRO CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C1CCCCC1 ZINC000003831796 562929499 /nfs/dbraw/zinc/92/94/99/562929499.db2.gz BMHVHOJXEQTIEA-SIKLNZKXSA-N 1 0 479.021 2.370 1 0 in-vivo JEAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]C[C@@H](C)O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013473804 562966391 /nfs/dbraw/zinc/96/63/91/562966391.db2.gz PRAUGPOASIDSIX-DXKAIYLCSA-N 1 0 457.479 2.084 1 0 JEAFRO NC(=[NH2+])N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@H](CC(=O)[O-])[NH2+]CC2CCCCC2)CC1 ZINC000013473950 562966554 /nfs/dbraw/zinc/96/65/54/562966554.db2.gz FDCMTFXAOZKYKQ-FPOVZHCZSA-N 1 0 465.639 2.145 1 0 JEAFRO CC(C)([NH3+])C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CS(=O)(=O)c3ccccc32)CC1 ZINC000013687648 562984604 /nfs/dbraw/zinc/98/46/04/562984604.db2.gz DFLRZESACPXEGT-OAQYLSRUSA-N 1 0 483.634 2.189 1 0 JEAFRO COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(N)=[NH2+])cc4)C3=O)cc2c1 ZINC000013800292 562993869 /nfs/dbraw/zinc/99/38/69/562993869.db2.gz AHJGLQUGBXYAKE-NRFANRHFSA-N 1 0 452.536 2.212 1 0 JEAFRO COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CC[N@@H+](Cc1c[nH]c3ccccc13)CC2 ZINC000019865583 563015404 /nfs/dbraw/zinc/01/54/04/563015404.db2.gz NEESDHUHAWNYDO-UHFFFAOYSA-N 1 0 462.510 2.018 1 0 JEAFRO CC[NH+]1CCN(CCNC(=O)CCc2c(C)c3c(C)nn(-c4ccccc4)c3n(C)c2=O)CC1 ZINC000021041964 563016503 /nfs/dbraw/zinc/01/65/03/563016503.db2.gz YFMWJISBTHNTNL-UHFFFAOYSA-N 1 0 464.614 2.027 3 0 JEAFRO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CC[N@@H+](Cc1ccc(C)cc1C)CC2 ZINC000023128920 563019992 /nfs/dbraw/zinc/01/99/92/563019992.db2.gz MZWGQHLGALNRRD-UHFFFAOYSA-N 1 0 465.554 2.496 1 0 JEAFRO COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc(N)c2cc1OC ZINC000025985828 563021051 /nfs/dbraw/zinc/02/10/51/563021051.db2.gz ZFRTXZXTDUWKCL-QFIPXVFZSA-N 1 0 450.495 2.323 1 0 JEAFRO CS(=O)(=O)Nc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2[NH2+]C[C@@H](O)COc2ccccc2)cc1 ZINC000026734709 563034307 /nfs/dbraw/zinc/03/43/07/563034307.db2.gz JSKILVOQWJCNKB-BAGYTPMASA-N 1 0 461.584 2.129 1 0 JEAFRO CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCC[NH+]1CCCC1 ZINC000027424001 563043862 /nfs/dbraw/zinc/04/38/62/563043862.db2.gz XRVFWDDJBBPNJM-YADHBBJMSA-N 1 0 488.629 2.394 1 0 JEAFRO CN(C(=O)[C@H](Cc1ccc(C(=[NH2+])NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1 ZINC000027711525 563049820 /nfs/dbraw/zinc/04/98/20/563049820.db2.gz ZFZFIKYZTUDCCW-QFIPXVFZSA-N 1 0 465.579 2.139 1 0 JEAFRO COc1cccc(-n2c(=O)n(Cc3cccnc3Cl)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)c1F ZINC000028112407 563056466 /nfs/dbraw/zinc/05/64/66/563056466.db2.gz LPQHIVMWBVQIOM-KRWDZBQOSA-N 1 0 497.914 2.105 1 0 JEAFRO COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H]([NH3+])c3ccccc3)c2=O)c1 ZINC000028128829 563057104 /nfs/dbraw/zinc/05/71/04/563057104.db2.gz LRAJWEMYNFIFGY-JOCHJYFZSA-N 1 0 480.471 2.196 1 0 JEAFRO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(N3CCOCC3)o1)C2 ZINC000028259070 563059354 /nfs/dbraw/zinc/05/93/54/563059354.db2.gz WHPRGKJBWCUIRS-MRIJMHPNSA-N 1 0 492.576 2.303 1 0 JEAFRO CC(C)(C)c1nc(N2CC[NH+](CCCCn3ccc(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1 ZINC000028566430 563069661 /nfs/dbraw/zinc/06/96/61/563069661.db2.gz HNVPKMQKKJUCMS-UHFFFAOYSA-N 1 0 454.497 2.245 1 0 JEAFRO O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)C(=O)c1ccccc1 ZINC000028763444 563078375 /nfs/dbraw/zinc/07/83/75/563078375.db2.gz QSBJBLAEZYVWKQ-UMZWJABMSA-N 1 0 474.557 2.324 1 0 JEAFRO C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCC[NH+](C)C)cs4)cc3c21 ZINC000028902344 563086248 /nfs/dbraw/zinc/08/62/48/563086248.db2.gz AKSNBQWMYMAEMU-GFCCVEGCSA-N 1 0 454.556 2.405 1 0 JEAFRO COc1ccc(CC[N@H+](C)C[C@@H](O)CN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029314204 563099835 /nfs/dbraw/zinc/09/98/35/563099835.db2.gz DCEGTIOLLGWSBO-OAQYLSRUSA-N 1 0 472.582 2.184 1 0 JEAFRO O=C(COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1)NCC1=CCC=CO1 ZINC000029464501 563104031 /nfs/dbraw/zinc/10/40/31/563104031.db2.gz IHRKJQMVYJBJSM-FQEVSTJZSA-N 1 0 454.523 2.408 1 0 JEAFRO C[NH+](C)C[C@H](O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1 ZINC000034285242 563112935 /nfs/dbraw/zinc/11/29/35/563112935.db2.gz GBRORGYPYNNDGL-IBGZPJMESA-N 1 0 490.568 2.068 1 0 in-vitro JEAFRO COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 ZINC000034607949 563114062 /nfs/dbraw/zinc/11/40/62/563114062.db2.gz NDXWAAKFUDDIDP-PBHICJAKSA-N 1 0 480.550 2.354 1 0 JEAFRO COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC[NH3+])n4)c3n2)cc(OC)c1OC ZINC000036348647 563126426 /nfs/dbraw/zinc/12/64/26/563126426.db2.gz JYWIBQWNQFPUGO-UHFFFAOYSA-N 1 0 463.498 2.273 1 0 JEAFRO COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](O)[C@@H](CNCc4ccc5c(n4)NC(=O)CS5)C3)c2c1 ZINC000038217996 563133410 /nfs/dbraw/zinc/13/34/10/563133410.db2.gz VFGMTFXNQGKJBI-OYHNWAKOSA-N 1 0 497.596 2.447 1 0 JEAFRO COc1ccc2ncc(F)c([C@H](O)CN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000038751527 563135392 /nfs/dbraw/zinc/13/53/92/563135392.db2.gz RZRAMVRYNHVTFQ-LJQANCHMSA-N 1 0 469.517 2.231 1 0 JEAFRO CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O ZINC000040430905 563143696 /nfs/dbraw/zinc/14/36/96/563143696.db2.gz DDYLEAUSYRMSGP-FIXSFTCYSA-N 1 0 496.652 2.255 1 0 JEAFRO CO[C@@]1(NC2=[NH+]CCN2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C)CS[C@H]21 ZINC000040465175 563144071 /nfs/dbraw/zinc/14/40/71/563144071.db2.gz QHMGORTUUIKTPY-ZCYQVOJMSA-N 1 0 478.574 2.400 1 0 JEAFRO COC(=O)c1ccc(COC(=O)[C@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000040845950 563149171 /nfs/dbraw/zinc/14/91/71/563149171.db2.gz NPSZBDMHDJZVGP-OXQOHEQNSA-N 1 0 477.439 2.481 1 0 JEAFRO COC(=O)c1ccc(CNC(=O)[C@@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000040862732 563150396 /nfs/dbraw/zinc/15/03/96/563150396.db2.gz AGRHCCRSRDVESR-UZLBHIALSA-N 1 0 476.455 2.054 1 0 JEAFRO CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(C[N@@H+]3CC[C@H](O)C3)ccc21 ZINC000040954227 563160461 /nfs/dbraw/zinc/16/04/61/563160461.db2.gz LSEPNYIMWPZFLK-KRWDZBQOSA-N 1 0 480.594 3.078 1 0 JEAFRO COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000043060272 563165664 /nfs/dbraw/zinc/16/56/64/563165664.db2.gz VJZZWPVPCJZGHG-UHFFFAOYSA-N 1 0 456.930 2.421 1 0 JEAFRO COc1ccc2ncc(F)c([C@H](O)CN3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000045167157 563173022 /nfs/dbraw/zinc/17/30/22/563173022.db2.gz CQPXRVSXLDUGTO-OAQYLSRUSA-N 1 0 481.528 2.396 1 0 JEAFRO CCOc1ccc(Cc2cc([C@@H]3O[C@@H](OCC[NH+](C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 ZINC000045255279 563182618 /nfs/dbraw/zinc/18/26/18/563182618.db2.gz AKPQPDAOEGXSIR-URYYLNOGSA-N 1 0 465.974 2.388 1 0 JEAFRO CC(C)[C@H]([NH3+])C(=O)OC[C@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000049016191 563197335 /nfs/dbraw/zinc/19/73/35/563197335.db2.gz SOUOYGLAJHYXES-KHMAMNHCSA-N 1 0 497.173 2.251 1 0 JEAFRO CS(=O)(=O)Nc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](CCc3ccc4nonc4c3)CC1)O2 ZINC000049888565 563204680 /nfs/dbraw/zinc/20/46/80/563204680.db2.gz BUAUGEOGNZHEGX-FQEVSTJZSA-N 1 0 458.540 2.488 1 0 JEAFRO C[C@@H]1[NH2+][C@H](C2CCC(CCCCC[C@](O)(C[NH2+][C@]3(C)CCN[C@H](N)C3)CC(=O)[O-])CC2)CC[C@H]1O ZINC000085487930 291474259 /nfs/dbraw/zinc/47/42/59/291474259.db2.gz RUQIQCINBJMNCF-RVLNROIASA-N 1 0 496.737 2.467 1 0 biogenic,in-vitro JEAFRO CNC(=[NH2+])N1C=C[C@]2(C[NH2+]C)CC[C@H]3[C@@]45C6=C(C(=O)[O-])[C@]3(O)C(=O)CCCC[C@@H]4CC[C@H](C6)[C@@]52C1 ZINC000103524547 560051304 /nfs/dbraw/zinc/05/13/04/560051304.db2.gz ZWZBNHHPNQMKPH-AKKQHNSXSA-N 1 0 482.625 2.257 1 0 biogenic,in-vitro JEAFRO COc1cccc(CN2C(=O)N[C@](C)(C3CC[NH+](Cc4cnn(C)c4C)CC3)C2=O)c1OC ZINC000011871155 562957899 /nfs/dbraw/zinc/95/78/99/562957899.db2.gz IZYCBZGBRWFOJM-XMMPIXPASA-N 1 0 455.559 2.468 1 0 JEAFRO NC(=[NH2+])N1CCC(OCC[C@H]2CCCCN2C(=O)[C@H](CC(=O)[O-])[NH2+]CC2CCCCC2)CC1 ZINC000013473951 562966518 /nfs/dbraw/zinc/96/65/18/562966518.db2.gz FDCMTFXAOZKYKQ-CTNGQTDRSA-N 1 0 465.639 2.145 1 0 JEAFRO [NH3+][C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCc2n[nH]cc2C1 ZINC000013488032 562968071 /nfs/dbraw/zinc/96/80/71/562968071.db2.gz PNWAKRHNXBWAAE-QMIHWGKISA-N 1 0 464.397 2.499 1 0 JEAFRO C[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(N)=[NH2+])c2)=NO1 ZINC000013799358 562993680 /nfs/dbraw/zinc/99/36/80/562993680.db2.gz OAHPPGDAFVCFGP-HSZRJFAPSA-N 1 0 478.534 2.202 1 0 JEAFRO COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4csc(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000013800295 562993882 /nfs/dbraw/zinc/99/38/82/562993882.db2.gz ZULBBUCYVHJESU-SFHVURJKSA-N 1 0 458.565 2.273 1 0 JEAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC[N@H+](C)CCO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013827889 562998865 /nfs/dbraw/zinc/99/88/65/562998865.db2.gz ABMVCOOWCJPWRU-PQKADMFESA-N 1 0 485.533 2.471 1 0 JEAFRO COC(=O)Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H]([NH3+])Cc2ccccc2F)cc1 ZINC000014958959 563008133 /nfs/dbraw/zinc/00/81/33/563008133.db2.gz ZQHMKVACPFIREI-IRLDBZIGSA-N 1 0 455.530 2.109 1 0 JEAFRO COc1cc([C@H]2c3cc4c(cc3[C@@H]([NH2+]CCN(C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000022026832 563016740 /nfs/dbraw/zinc/01/67/40/563016740.db2.gz PGHGGOHEWBODPG-FBAPQVDSSA-N 1 0 470.522 2.265 1 0 JEAFRO O=C1[C@@H](NS(=O)(=O)c2cc3ccnc(Cl)c3s2)CCN1CCNc1cc[nH+]cc1 ZINC000025985627 563020999 /nfs/dbraw/zinc/02/09/99/563020999.db2.gz XRZREWAFRZUEBN-AWEZNQCLSA-N 1 0 451.961 2.336 1 0 JEAFRO CC(C)(COc1ccc(-n2ccnc2)cc1)[NH2+]C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000026024938 563022060 /nfs/dbraw/zinc/02/20/60/563022060.db2.gz DFMWOTVQIINEOY-FQEVSTJZSA-N 1 0 474.583 2.431 1 0 JEAFRO NC(=[NH2+])c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccccc4N)CC3)C2=O)c1 ZINC000026752072 563035319 /nfs/dbraw/zinc/03/53/19/563035319.db2.gz NOEVYCIBQDTBMB-UHFFFAOYSA-N 1 0 470.599 2.428 1 0 JEAFRO NC(=[NH2+])c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)C2=O)c1 ZINC000026823600 563035856 /nfs/dbraw/zinc/03/58/56/563035856.db2.gz WBABMFHWOJEJNP-UHFFFAOYSA-N 1 0 470.599 2.428 1 0 JEAFRO CCC[NH2+]CCc1c2c(nc3cc4c(cc31)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000026949283 563037843 /nfs/dbraw/zinc/03/78/43/563037843.db2.gz CYGHPPAJLHDGDT-SANMLTNESA-N 1 0 477.517 2.350 1 0 JEAFRO CC[NH2+]CCc1c2c(nc3cc4c(cc31)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC ZINC000026950598 563037944 /nfs/dbraw/zinc/03/79/44/563037944.db2.gz MLVGSPYHWOIOHY-AREMUKBSSA-N 1 0 477.517 2.003 1 0 JEAFRO CCC[NH2+]CCc1c2c(nc3cc4c(cc31)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000026951237 563037957 /nfs/dbraw/zinc/03/79/57/563037957.db2.gz XPBKCOWSPRPAEK-MHZLTWQESA-N 1 0 491.544 2.393 1 0 JEAFRO CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(CC[NH+]4CCCCC4)cc3)[C@H]21 ZINC000027309457 563042501 /nfs/dbraw/zinc/04/25/01/563042501.db2.gz ZYZDHUSPLFYYSA-BHIFYINESA-N 1 0 461.628 2.372 1 0 JEAFRO NC(=[NH2+])c1cccc(-c2[nH]c(=O)[nH]c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000027711931 563049850 /nfs/dbraw/zinc/04/98/50/563049850.db2.gz GWLXTGCAMIJTEG-UHFFFAOYSA-N 1 0 476.518 2.221 1 0 JEAFRO CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)[NH3+] ZINC000027861987 563052188 /nfs/dbraw/zinc/05/21/88/563052188.db2.gz GUYJHQLZHPGAGE-FGZHOGPDSA-N 1 0 464.566 2.223 1 0 JEAFRO CCOC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OCC)(C1=O)[C@@H](c1cccc(O)c1)N(C)[C@@H]2c1cccc(O)c1 ZINC000028105791 563056238 /nfs/dbraw/zinc/05/62/38/563056238.db2.gz XLQGXWQTHOZMGW-VLHNATBGSA-N 1 0 496.560 2.439 1 0 JEAFRO COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C[NH3+])c3ccccc3)c2=O)c1 ZINC000028108264 563056418 /nfs/dbraw/zinc/05/64/18/563056418.db2.gz GQKNFDQUITYUGA-GOSISDBHSA-N 1 0 494.498 2.239 1 0 JEAFRO COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)c1 ZINC000028117093 563056628 /nfs/dbraw/zinc/05/66/28/563056628.db2.gz LRAJWEMYNFIFGY-QFIPXVFZSA-N 1 0 480.471 2.196 1 0 JEAFRO CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(OCC[n+]4cccc(C=O)c4)cc2cc1C3 ZINC000028360235 563061722 /nfs/dbraw/zinc/06/17/22/563061722.db2.gz IOINVTXHLVMTEO-NDEPHWFRSA-N 1 0 498.515 2.259 1 0 JEAFRO COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCC[N@@H+]4CCCC[C@@H]4C)ccc3c2=O)cc1 ZINC000028642240 563072838 /nfs/dbraw/zinc/07/28/38/563072838.db2.gz HMBTUXKVBIIHRE-KRWDZBQOSA-N 1 0 450.539 2.351 1 0 JEAFRO CN1CC[NH+](CCCCC(=O)N2CCN(CC(=O)Nc3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000028646733 563073466 /nfs/dbraw/zinc/07/34/66/563073466.db2.gz QKAKPDHSFATUAL-UHFFFAOYSA-N 1 0 469.552 2.206 1 0 JEAFRO NNC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(NC3CCC3)nc(Cl)c2-c2cccc(N)c2)cc1 ZINC000028709883 563076005 /nfs/dbraw/zinc/07/60/05/563076005.db2.gz IRUBCSCCMZHHEI-UHFFFAOYSA-N 1 0 494.987 2.215 1 0 JEAFRO CCNC(=O)[C@@H](C[NH2+]Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952302 563087455 /nfs/dbraw/zinc/08/74/55/563087455.db2.gz JQTQSHYGYDYRLA-HXUWFJFHSA-N 1 0 478.515 2.463 1 0 JEAFRO CCNC(=O)[C@H](C[NH2+]Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952315 563087470 /nfs/dbraw/zinc/08/74/70/563087470.db2.gz JQTQSHYGYDYRLA-FQEVSTJZSA-N 1 0 478.515 2.463 1 0 JEAFRO [NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1[C@H](O)C1CC1)Cc1cc(F)c(F)cc1F ZINC000028959017 563088721 /nfs/dbraw/zinc/08/87/21/563088721.db2.gz PWBSQBGRKYZZLO-ZTFRIQLXSA-N 1 0 477.409 2.329 1 0 JEAFRO [NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cn1ccnc1)Cc1cc(F)c(F)cc1F ZINC000028959123 563088748 /nfs/dbraw/zinc/08/87/48/563088748.db2.gz CKIFCELIDODOGV-MLGOLLRUSA-N 1 0 487.408 2.454 1 0 JEAFRO CC(C)C[C@H](NC(=O)c1cccc(S(C)(=O)=O)c1)[C@H](O)C[NH2+][C@@H](C)C(=O)NC1CCCCC1 ZINC000029127695 563095880 /nfs/dbraw/zinc/09/58/80/563095880.db2.gz BQDWRPGXODFDQQ-BULFRSBZSA-N 1 0 481.659 2.023 1 0 JEAFRO COc1ccc(CC[N@H+](C)C[C@H](O)CN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029314210 563099902 /nfs/dbraw/zinc/09/99/02/563099902.db2.gz DCEGTIOLLGWSBO-NRFANRHFSA-N 1 0 472.582 2.184 1 0 JEAFRO Cn1nnn(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O ZINC000029565794 563107383 /nfs/dbraw/zinc/10/73/83/563107383.db2.gz UBOJTHHXCQIJRC-UHFFFAOYSA-N 1 0 450.522 2.090 1 0 JEAFRO COc1ccc2c(c1)N(CCN1CCC([NH2+]Cc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)OC2 ZINC000034843801 563116819 /nfs/dbraw/zinc/11/68/19/563116819.db2.gz OMHYWQXDTNWHST-UHFFFAOYSA-N 1 0 467.526 2.132 1 0 JEAFRO COc1ccc2nccc(N3CC[C@H]([NH2+]CCNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000038240765 563133489 /nfs/dbraw/zinc/13/34/89/563133489.db2.gz OOOOIBUVJIMLGI-INIZCTEOSA-N 1 0 465.583 2.036 1 0 JEAFRO C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)CCC[NH3+] ZINC000040514353 563145017 /nfs/dbraw/zinc/14/50/17/563145017.db2.gz MYPBQRIIGNZHLG-FWBWYYESSA-N 1 0 477.573 2.186 1 0 JEAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccc3)[C@H]21)C(C)(C)C ZINC000040863050 563150498 /nfs/dbraw/zinc/15/04/98/563150498.db2.gz DBXXUGWDADCOGA-YZUZWNONSA-N 1 0 457.619 2.351 1 0 JEAFRO CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CC[NH+](CCc3ccc4nonc4c3)CC1)O2 ZINC000049888564 563204632 /nfs/dbraw/zinc/20/46/32/563204632.db2.gz BUAUGEOGNZHEGX-HXUWFJFHSA-N 1 0 458.540 2.488 1 0 JEAFRO CCc1nc2ccc(C(=O)NCCN3CCNC3=O)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061906825 563210535 /nfs/dbraw/zinc/21/05/35/563210535.db2.gz MBCXSOCKVICHMX-UHFFFAOYSA-N 1 0 457.623 2.066 3 0 JEAFRO COc1ccc([C@H]2[NH2+][C@]3(CCCN(Cc4ccc(F)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000061921217 563211012 /nfs/dbraw/zinc/21/10/12/563211012.db2.gz IKPPKGYRAAQPQN-QTDDQOEGSA-N 1 0 451.498 2.271 3 0 JEAFRO CNC(=[NH2+])N1C=C[C@@]2(C[NH2+]C)C=C[C@H]3[C@@]45C6=C(C(=O)[O-])[C@]3(O)[C@@H](OC)CCCC[C@@H]4CC[C@H](C6)[C@@]52C1 ZINC000103524553 560051230 /nfs/dbraw/zinc/05/12/30/560051230.db2.gz MQIASWNCKJSUDH-WNTFGURVSA-N 1 0 496.652 2.479 1 0 biogenic,in-vitro JEAFRO COC1=C(CO)C(=O)O/C1=C1/OC2=CCC[N@@H+]3[C@H]([C@@H](O)[C@H]4C=CC[C@H](C)C4)CCC[C@H]3[C@H]2[C@@H]1CO ZINC000085532298 560072832 /nfs/dbraw/zinc/07/28/32/560072832.db2.gz YZHOSXSJEOCOHC-HQBOCNNJSA-N 1 0 487.593 2.376 1 0 biogenic,in-vitro JEAFRO C[N@H+]([C@@H](CC(=O)[O-])C(=O)N1CCCC[C@H]1CCOC1CCN(C(N)=[NH2+])CC1)C1CCC=CCC1 ZINC000003831813 562929478 /nfs/dbraw/zinc/92/94/78/562929478.db2.gz PPGSQSKCBIXCMW-UNMCSNQZSA-N 1 0 477.650 2.406 1 0 JEAFRO CCC[NH+](CCC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21 ZINC000008604194 562946246 /nfs/dbraw/zinc/94/62/46/562946246.db2.gz LLRRLJJBPPFXLG-UHFFFAOYSA-N 1 0 494.658 2.071 1 0 JEAFRO C[C@@H](COc1cccc(C(N)=[NH2+])c1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1 ZINC000013442892 562963746 /nfs/dbraw/zinc/96/37/46/562963746.db2.gz KLGJPFQHPZNPDW-HNNXBMFYSA-N 1 0 452.536 2.482 1 0 JEAFRO NC(=[NH2+])c1cccc(C2=NO[C@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1 ZINC000013489887 562968912 /nfs/dbraw/zinc/96/89/12/562968912.db2.gz SZLKLAYGGJRRDH-FQEVSTJZSA-N 1 0 463.519 2.417 1 0 JEAFRO NC(=[NH2+])c1cccc(C2=NO[C@@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1 ZINC000013489886 562968934 /nfs/dbraw/zinc/96/89/34/562968934.db2.gz SZLKLAYGGJRRDH-HXUWFJFHSA-N 1 0 463.519 2.417 1 0 JEAFRO C[NH2+]C(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O ZINC000013493967 562970370 /nfs/dbraw/zinc/97/03/70/562970370.db2.gz LNYVZJNHZCVPOB-DNQXCXABSA-N 1 0 488.592 2.106 1 0 JEAFRO Cc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000013527077 562971671 /nfs/dbraw/zinc/97/16/71/562971671.db2.gz VJQFUBOLPKNJHK-UHFFFAOYSA-N 1 0 452.946 2.460 1 0 JEAFRO COc1ccc2cc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(N)=[NH2+])c4)C3=O)ccc2c1 ZINC000013800238 562993876 /nfs/dbraw/zinc/99/38/76/562993876.db2.gz BZMJRTBNDRYHFU-NRFANRHFSA-N 1 0 452.536 2.212 1 0 JEAFRO CCC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1 ZINC000014960365 563008374 /nfs/dbraw/zinc/00/83/74/563008374.db2.gz QVUSTEXFTZZUJB-LADGPHEKSA-N 1 0 487.622 2.129 1 0 JEAFRO COc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(N)nc3)cc2)cc1 ZINC000026253516 563024553 /nfs/dbraw/zinc/02/45/53/563024553.db2.gz BABQBPWZRXVDNQ-IBGZPJMESA-N 1 0 472.567 2.045 1 0 JEAFRO [NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cncn1 ZINC000026821880 563035705 /nfs/dbraw/zinc/03/57/05/563035705.db2.gz GNZXFSYYCDEGJN-LEWJYISDSA-N 1 0 466.973 2.488 1 0 JEAFRO NC(=[NH2+])c1cccc(N2CCCCN(C3CCN(S(=O)(=O)Cc4ccccn4)CC3)C2=O)c1 ZINC000026825373 563035981 /nfs/dbraw/zinc/03/59/81/563035981.db2.gz QIYDCJKXWOAXKG-UHFFFAOYSA-N 1 0 470.599 2.382 1 0 JEAFRO CC(C)c1cccc2c1C(=O)N(COc1cccc(S(=O)(=O)N(C)CC[NH+](C)C)c1)S2(=O)=O ZINC000026966956 563038208 /nfs/dbraw/zinc/03/82/08/563038208.db2.gz VFRMBGFMMBMVRI-UHFFFAOYSA-N 1 0 495.623 2.173 1 0 JEAFRO CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCC[NH+]1CCCC1 ZINC000027424006 563043867 /nfs/dbraw/zinc/04/38/67/563043867.db2.gz XRVFWDDJBBPNJM-VXKWHMMOSA-N 1 0 488.629 2.394 1 0 JEAFRO CCOC(=O)C1=C(COCCNC(=O)NCC[NH3+])NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000027656497 563049197 /nfs/dbraw/zinc/04/91/97/563049197.db2.gz YUXUKCPWKUVEBQ-QGWGWZPUSA-N 1 0 494.976 2.406 1 0 JEAFRO CCOC(=O)C1=C(COCCNC(=O)NCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000027656499 563049270 /nfs/dbraw/zinc/04/92/70/563049270.db2.gz YUXUKCPWKUVEBQ-ABDBUPHLSA-N 1 0 494.976 2.406 1 0 JEAFRO COc1cccc(-n2c(=O)n(CC[C@H]([NH3+])CC(C)C)c(=O)n(Cc3c(F)cccc3F)c2=O)c1F ZINC000028112913 563056487 /nfs/dbraw/zinc/05/64/87/563056487.db2.gz GPDKIJOYDSUDNV-HNNXBMFYSA-N 1 0 492.498 2.399 1 0 JEAFRO COc1cccc(-n2c(=O)n(Cc3ccccc3F)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)c1F ZINC000028115495 563056571 /nfs/dbraw/zinc/05/65/71/563056571.db2.gz VIKTVRIXBXCIGI-IBGZPJMESA-N 1 0 480.471 2.196 1 0 JEAFRO [NH3+][C@@H](Cn1c(=O)n(Cc2c(F)cccc2F)c(=O)n(-c2c(F)cccc2F)c1=O)c1ccccc1 ZINC000028333538 563059799 /nfs/dbraw/zinc/05/97/99/563059799.db2.gz XWRQGTUAMXHIDQ-FQEVSTJZSA-N 1 0 486.425 2.466 1 0 JEAFRO CN(C(=O)[C@@H]1CCc2cc(NS(C)(=O)=O)ccc2O1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028530453 563068768 /nfs/dbraw/zinc/06/87/68/563068768.db2.gz YBAZUMJZTZPERU-XJUOHMSHSA-N 1 0 473.595 2.018 1 0 JEAFRO Cn1c(=O)ccn(CCCC[NH+]2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1=O ZINC000028566724 563069805 /nfs/dbraw/zinc/06/98/05/563069805.db2.gz XBGYRVVRFHZLSR-UHFFFAOYSA-N 1 0 468.524 2.256 1 0 JEAFRO COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCC[N@@H+]3CCCC[C@H]3C)ccc2c1=O ZINC000028642065 563072915 /nfs/dbraw/zinc/07/29/15/563072915.db2.gz JZSPMDXPBJZYLT-QGZVFWFLSA-N 1 0 450.539 2.351 1 0 JEAFRO CC[NH+]1CCN(CCCCC(=O)N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)CC1 ZINC000028646727 563073438 /nfs/dbraw/zinc/07/34/38/563073438.db2.gz SIBPVMROPAKQJZ-UHFFFAOYSA-N 1 0 450.027 2.231 1 0 JEAFRO O=C(CNS(=O)(=O)c1cccc2cnccc21)N1CC[NH+](CCCc2ccccc2)CC1 ZINC000028705214 563075429 /nfs/dbraw/zinc/07/54/29/563075429.db2.gz UVYJDXYASYNOKN-UHFFFAOYSA-N 1 0 452.580 2.290 1 0 JEAFRO C[C@@H]1C[C@H]1CNc1cc(C(=O)N[C@H](C[NH3+])Cc2cc(F)cc(F)c2)cc(N(C)S(C)(=O)=O)n1 ZINC000028706464 563075465 /nfs/dbraw/zinc/07/54/65/563075465.db2.gz SGGMSEUTLOBCFL-AZOIQLNYSA-N 1 0 481.569 2.123 1 0 JEAFRO Cc1ccc(C[NH2+]CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1 ZINC000028952325 563087489 /nfs/dbraw/zinc/08/74/89/563087489.db2.gz PPJQDLFXARGOSQ-IBGZPJMESA-N 1 0 464.488 2.202 1 0 JEAFRO C[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@H]2C)nc(N(C)S(C)(=O)=O)c1 ZINC000028953584 563087922 /nfs/dbraw/zinc/08/79/22/563087922.db2.gz LPCZEZNQBUGMMX-NONVJHHQSA-N 1 0 465.645 2.295 1 0 JEAFRO O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1cccc(O)c1 ZINC000029133664 563097549 /nfs/dbraw/zinc/09/75/49/563097549.db2.gz RADQAFQERVHJIF-XGTKUTNFSA-N 1 0 462.546 2.461 1 0 JEAFRO C[C@H](Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2[nH]c(=O)[nH]c21 ZINC000033989948 563111527 /nfs/dbraw/zinc/11/15/27/563111527.db2.gz PBMNUBNNIXBAIC-QAPCUYQASA-N 1 0 477.521 2.103 1 0 JEAFRO CCc1nn(CCOCC(F)(F)F)c2c1nc(N1CCC[NH2+]CC1)nc2Nc1ccncn1 ZINC000035921559 563121182 /nfs/dbraw/zinc/12/11/82/563121182.db2.gz KBQCZXKHJACKAD-UHFFFAOYSA-N 1 0 465.484 2.301 1 0 JEAFRO Cc1c(C)c(C(N)=[NH2+])sc1CNC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-] ZINC000036107691 563122317 /nfs/dbraw/zinc/12/23/17/563122317.db2.gz SDBIUXZKYYTVNU-MSOLQXFVSA-N 1 0 489.642 2.045 1 0 JEAFRO CO[C@@]1(NC2=[NH+]CCN2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C)CS[C@@H]21 ZINC000040465174 563144060 /nfs/dbraw/zinc/14/40/60/563144060.db2.gz QHMGORTUUIKTPY-NOZRDPDXSA-N 1 0 478.574 2.400 1 0 JEAFRO [NH3+]CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O ZINC000040632266 563147146 /nfs/dbraw/zinc/14/71/46/563147146.db2.gz HLQUMQYHNXNKGR-JOCHJYFZSA-N 1 0 467.533 2.457 1 0 JEAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N3CCc4ccccc43)[C@H]21)C(C)(C)C ZINC000040846395 563149286 /nfs/dbraw/zinc/14/92/86/563149286.db2.gz FJAKNADBBZKKLG-CRDRRFEFSA-N 1 0 469.630 2.277 1 0 JEAFRO COC(=O)Cc1ccc(OC(=O)[C@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000040863522 563150546 /nfs/dbraw/zinc/15/05/46/563150546.db2.gz UKFJFMHJVKALOQ-FOIQADDNSA-N 1 0 477.439 2.272 1 0 JEAFRO CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)C[NH3+])c2)c1 ZINC000040915980 563155549 /nfs/dbraw/zinc/15/55/49/563155549.db2.gz BVQDUPZSMQAXQU-UHFFFAOYSA-N 1 0 495.483 2.122 1 0 JEAFRO CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O ZINC000040976126 563162056 /nfs/dbraw/zinc/16/20/56/563162056.db2.gz JMKIURAPINPYAD-VABKMULXSA-N 1 0 496.652 2.303 1 0 JEAFRO Cn1cc(C2=C(c3nn(CCC[NH+]4CCN(C)CC4)c4ncccc34)C(=O)NC2=O)c2ccccc21 ZINC000043019765 563164885 /nfs/dbraw/zinc/16/48/85/563164885.db2.gz QXIUAIGRXZCFAL-UHFFFAOYSA-N 1 0 483.576 2.128 1 0 JEAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@]1(c2cccc(-n3cccn3)c2)CCOC1 ZINC000045283971 563183530 /nfs/dbraw/zinc/18/35/30/563183530.db2.gz UETRWAZKCGRCEM-ISJGIBHGSA-N 1 0 470.520 2.464 1 0 JEAFRO CCC[NH2+]CCCCC[C@H](CC)SC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000049051428 563200029 /nfs/dbraw/zinc/20/00/29/563200029.db2.gz APKVRYIJPJUEJF-UQEZQTQMSA-N 1 0 452.625 2.100 1 0 JEAFRO Cc1cc(CN2CCN(c3c4[nH]c(N5CC[NH+](C)CC5)nc4ncc3Br)CC2)no1 ZINC000049054440 563200492 /nfs/dbraw/zinc/20/04/92/563200492.db2.gz FZTUPODAEPTYNG-UHFFFAOYSA-N 1 0 475.395 2.042 1 0 JEAFRO COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@](O)(C[NH2+]CCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000049792721 563203879 /nfs/dbraw/zinc/20/38/79/563203879.db2.gz KIRTZIYCTWGTLM-DXDKVKBQSA-N 1 0 494.717 2.456 1 0 JEAFRO C[NH+]1CCN(c2ccc(Nc3ncc4c(n3)n(-c3ccccc3)cc(C(N)=O)c4=O)cc2)CC1 ZINC000053026093 563204965 /nfs/dbraw/zinc/20/49/65/563204965.db2.gz RJKWGSGVGBDVKE-UHFFFAOYSA-N 1 0 455.522 2.375 1 0 JEAFRO CC[C@H](NC(=O)[C@H](C)[NH2+]C)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000059201470 563208897 /nfs/dbraw/zinc/20/88/97/563208897.db2.gz QJFREKIHMCIWKO-NYVOZVTQSA-N 1 0 450.583 2.386 1 0 JEAFRO CCOC(=O)CN1c2ccccc2[C@]2([NH2+][C@@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000012413352 520780769 /nfs/dbraw/zinc/78/07/69/520780769.db2.gz GAAPDSWHBIEVAT-SKDCKSNHSA-N 1 0 467.909 2.243 2 0 JEAFRO CCOC(=O)CN1c2ccccc2[C@@]2([NH2+][C@@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000012413350 520781129 /nfs/dbraw/zinc/78/11/29/520781129.db2.gz GAAPDSWHBIEVAT-LNZSQMCZSA-N 1 0 467.909 2.243 2 0 JEAFRO CC[N@@H+]1C[C@@H]2CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14 ZINC000070454568 560048162 /nfs/dbraw/zinc/04/81/62/560048162.db2.gz HPXCSFGRIIAHER-OZGPSZNYSA-N 1 0 497.632 2.494 1 0 biogenic,in-vitro JEAFRO CC[N@@H+]1C[C@]2(C)C=C[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](OC(C)=O)[C@@H]32)[C@@H]14 ZINC000095918897 560054830 /nfs/dbraw/zinc/05/48/30/560054830.db2.gz AARMMVPNMUKXKI-JJQLKCKLSA-N 1 0 489.609 2.011 1 0 biogenic,in-vitro JEAFRO CC[C@]1(OC(=O)[C@H](N)CCCC[NH3+])c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000003594222 562927358 /nfs/dbraw/zinc/92/73/58/562927358.db2.gz SFGGBQIDQABUSH-BCHFMIIMSA-N 1 0 476.533 2.087 1 0 JEAFRO C[NH+](CCNC(=O)c1[nH]nc2c1Cc1ccccc1-2)CCNC(=O)c1[nH]nc2c1Cc1ccccc1-2 ZINC000005800855 562934820 /nfs/dbraw/zinc/93/48/20/562934820.db2.gz VZXHQTVBIVBYAV-UHFFFAOYSA-N 1 0 481.560 2.367 1 0 JEAFRO COc1cccc(CN2C(=O)N[C@@](C)(C3CC[NH+](Cc4cnn(C)c4C)CC3)C2=O)c1OC ZINC000011871153 562957727 /nfs/dbraw/zinc/95/77/27/562957727.db2.gz IZYCBZGBRWFOJM-DEOSSOPVSA-N 1 0 455.559 2.468 1 0 JEAFRO Nc1nc(N2CCN3C[C@@H](C[NH2+]Cc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585865 562976394 /nfs/dbraw/zinc/97/63/94/562976394.db2.gz WMQUITKHVXQQNT-QAPCUYQASA-N 1 0 495.538 2.330 1 0 JEAFRO C[NH+](C)CCCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)NCCO)cc32)[nH]c2c1CCCC2 ZINC000013588463 562977558 /nfs/dbraw/zinc/97/75/58/562977558.db2.gz NOVUFFYXZSBTLO-HKWRFOASSA-N 1 0 472.611 2.151 1 0 JEAFRO CC(C)[C@@H]([NH3+])C(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000013609890 562979273 /nfs/dbraw/zinc/97/92/73/562979273.db2.gz SOUOYGLAJHYXES-KJWHEZOQSA-N 1 0 497.173 2.251 1 0 JEAFRO CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CC[NH+](C)CC2)cc1 ZINC000013650017 562981102 /nfs/dbraw/zinc/98/11/02/562981102.db2.gz UIJFQQDKGMKZOB-AWNIVKPZSA-N 1 0 491.635 2.139 1 0 JEAFRO CNc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000013800254 562993871 /nfs/dbraw/zinc/99/38/71/562993871.db2.gz BJICCIKPCNFXBO-NRFANRHFSA-N 1 0 451.552 2.245 1 0 JEAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(C(F)(F)F)O2 ZINC000014966326 563009178 /nfs/dbraw/zinc/00/91/78/563009178.db2.gz XHILZVTVIKVPKW-LJQANCHMSA-N 1 0 452.437 2.053 1 0 JEAFRO CN(C)S(=O)(=O)c1ccc(COc2ccc(N3C(=N)NC(=[NH2+])NC3(C)C)cc2Cl)cc1 ZINC000016954719 563013242 /nfs/dbraw/zinc/01/32/42/563013242.db2.gz TVMVTBFTXGRIDL-UHFFFAOYSA-N 1 0 464.979 2.355 1 0 JEAFRO CC[C@@H](C(=O)NCCN1CC[NH+](C)CC1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C ZINC000020416984 563016127 /nfs/dbraw/zinc/01/61/27/563016127.db2.gz TUEUIIQDTDWKIT-QFIPXVFZSA-N 1 0 450.587 2.119 3 0 JEAFRO CCC[N@H+](CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@@H]2[C@H](O3)[C@@H](NC(=O)/C=C/C(=O)OC)CC[C@]21O ZINC000026482264 563028285 /nfs/dbraw/zinc/02/82/85/563028285.db2.gz VCTIVTGDNPMZLK-DEDAXIDHSA-N 1 0 470.566 2.022 1 0 JEAFRO CNC(=O)CCCC[C@H](Cc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 ZINC000026829792 563036200 /nfs/dbraw/zinc/03/62/00/563036200.db2.gz AEQVWHWUJWAWAQ-DENIHFKCSA-N 1 0 463.600 2.304 1 0 JEAFRO C[C@@H]1CN(S(=O)(=O)Nc2ccc(CC(C)(C)[NH2+]C[C@H](O)c3cccnc3)cc2)C[C@H](C)O1 ZINC000026968982 563038274 /nfs/dbraw/zinc/03/82/74/563038274.db2.gz OFQCGECWDLMASR-SVMVAKDDSA-N 1 0 462.616 2.492 1 0 JEAFRO CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)C(C)(C)[NH3+] ZINC000027866629 563052309 /nfs/dbraw/zinc/05/23/09/563052309.db2.gz ITAJUNVUHKMCOM-YADHBBJMSA-N 1 0 469.582 2.106 1 0 JEAFRO COC(=O)Cc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)C[C@H]([NH3+])Cc2ccccc2F)cc1 ZINC000028390329 563063535 /nfs/dbraw/zinc/06/35/35/563063535.db2.gz FZCVYOKVSXZELZ-CTNGQTDRSA-N 1 0 473.570 2.019 1 0 JEAFRO CCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](C[N@@H+]2CC[C@H](O)C2)c2ccccc2)cc1 ZINC000028477690 563066190 /nfs/dbraw/zinc/06/61/90/563066190.db2.gz NUBPKIDPDKOTSM-BJKOFHAPSA-N 1 0 473.639 2.325 1 0 JEAFRO CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1CCCCCC[NH3+] ZINC000028652984 563074171 /nfs/dbraw/zinc/07/41/71/563074171.db2.gz SCCXHQBNUOFBAW-NSNWQYSKSA-O 1 0 479.648 2.183 1 0 JEAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950385 563087002 /nfs/dbraw/zinc/08/70/02/563087002.db2.gz KDQDCWZWDFNVFY-DNRQZRRGSA-N 1 0 497.661 2.483 1 0 JEAFRO Cc1ccc(C[NH2+]C[C@H](NC(=O)[C@H](C)NC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1 ZINC000028952341 563087480 /nfs/dbraw/zinc/08/74/80/563087480.db2.gz XXJCFRBVSSSZGA-KXBFYZLASA-N 1 0 464.488 2.200 1 0 JEAFRO [NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cn1cccn1)Cc1cc(F)c(F)cc1F ZINC000028959161 563088754 /nfs/dbraw/zinc/08/87/54/563088754.db2.gz ASFYIXILCUZSMU-MLGOLLRUSA-N 1 0 487.408 2.454 1 0 JEAFRO CCCCN1C[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(N(C)C)c2)NC1=O ZINC000029049516 563092872 /nfs/dbraw/zinc/09/28/72/563092872.db2.gz OMCXZIAFOUYSHW-CCDWMCETSA-N 1 0 481.641 2.125 1 0 JEAFRO CC(C)=CCn1c(OCC(C)(C)C[NH3+])nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000035985580 563121800 /nfs/dbraw/zinc/12/18/00/563121800.db2.gz FGEZCWYVOKQGGX-UHFFFAOYSA-N 1 0 453.543 2.110 1 0 JEAFRO COC[C@H](C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(N)=[NH2+])cc1)CC2(C)C ZINC000036412555 563130017 /nfs/dbraw/zinc/13/00/17/563130017.db2.gz HDKGLUNOJUAXSC-WFASDCNBSA-N 1 0 460.966 2.166 1 0 JEAFRO COc1ccccc1N1CC[NH+](CCCCN2C(=O)C[C@H](NC(=O)c3ccccc3)C2=O)CC1 ZINC000038157708 563132927 /nfs/dbraw/zinc/13/29/27/563132927.db2.gz APBHMBAGFHTKLE-NRFANRHFSA-N 1 0 464.566 2.155 1 0 JEAFRO COC(=O)[C@H](CCCC[NH3+])N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O ZINC000040425162 563143060 /nfs/dbraw/zinc/14/30/60/563143060.db2.gz DZUVNHCPBQMKOA-VWNXMTODSA-N 1 0 476.577 2.451 1 0 JEAFRO [NH3+]Cc1cccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C[C@@H]2C[NH3+])c1 ZINC000040709675 563147544 /nfs/dbraw/zinc/14/75/44/563147544.db2.gz SDKPZDPPXDREME-YJBOKZPZSA-N 1 0 451.502 2.206 1 0 JEAFRO Nc1ccccc1OCCC[NH+]1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000045288603 563184458 /nfs/dbraw/zinc/18/44/58/563184458.db2.gz ZINMPVSRZAIPSM-XMMPIXPASA-N 1 0 472.540 2.113 1 0 JEAFRO COc1ccc2nccc(N3CC[C@@H](SCC[NH2+]Cc4ccc5c(n4)NC(=O)CO5)C3)c2n1 ZINC000045323328 563188742 /nfs/dbraw/zinc/18/87/42/563188742.db2.gz ATCNPKSZRNXFKY-MRXNPFEDSA-N 1 0 466.567 2.466 1 0 JEAFRO C[NH+]1CCN(CCOc2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)CC1 ZINC000058584088 563208003 /nfs/dbraw/zinc/20/80/03/563208003.db2.gz TUDAVQOKSCNDJO-UHFFFAOYSA-N 1 0 475.593 2.216 1 0 JEAFRO COC1=C(CO)C(=O)O/C1=C1/OC2=CCC[N@@H+]3[C@H]([C@@H](O)CCC(C)C)CCC[C@H]3[C@H]2[C@@H]1CO ZINC000085532499 560072785 /nfs/dbraw/zinc/07/27/85/560072785.db2.gz CAFFAZCXKUEDQZ-IYJHGWSUSA-N 1 0 463.571 2.210 1 0 biogenic,in-vitro JEAFRO COc1ccc(-c2cc3c(=O)n(CC(=O)NC4CC[NH+](Cc5ccccc5)CC4)ncn3n2)cc1 ZINC000002960615 562926462 /nfs/dbraw/zinc/92/64/62/562926462.db2.gz WETFFGUZGUZRAJ-UHFFFAOYSA-N 1 0 472.549 2.347 3 0 JEAFRO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000008662087 562948743 /nfs/dbraw/zinc/94/87/43/562948743.db2.gz UGRNKHMKAVNUGH-QGZVFWFLSA-N 1 0 460.600 2.307 1 0 JEAFRO CN(CCOc1cccc(C(N)=[NH2+])c1)C(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1 ZINC000013442905 562963761 /nfs/dbraw/zinc/96/37/61/562963761.db2.gz QNFFIKJKLRYKMI-UHFFFAOYSA-N 1 0 452.536 2.436 1 0 JEAFRO [NH3+][C@H](Cc1ccc(O)cc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444811 562963956 /nfs/dbraw/zinc/96/39/56/562963956.db2.gz USVPOSBOAJRHOO-XMMPIXPASA-N 1 0 451.567 2.468 1 0 JEAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]CCCO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013473831 562966448 /nfs/dbraw/zinc/96/64/48/562966448.db2.gz KHCGLFBFKZFADQ-QWIYEXKTSA-N 1 0 457.479 2.086 1 0 JEAFRO NC(=[NH2+])N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])CC1 ZINC000013473938 562966559 /nfs/dbraw/zinc/96/65/59/562966559.db2.gz GTVCIMQDPDVJKE-PZJWPPBQSA-N 1 0 465.639 2.145 1 0 JEAFRO Nc1ncc2c(n1)CC[C@H](CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccc(Cl)c(Cl)c1)C2 ZINC000013488036 562968077 /nfs/dbraw/zinc/96/80/77/562968077.db2.gz GAPMKPJLXUBNFU-QMIHWGKISA-N 1 0 491.423 2.148 1 0 JEAFRO O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)CC[NH2+]CCOc1ccccc1)ccc2[O-] ZINC000013524277 562971246 /nfs/dbraw/zinc/97/12/46/562971246.db2.gz PFGPVCRZAKCLPD-UHFFFAOYSA-N 1 0 479.624 2.313 1 0 JEAFRO COCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000013527034 562971650 /nfs/dbraw/zinc/97/16/50/562971650.db2.gz IGESUCDLUBWZDL-UHFFFAOYSA-N 1 0 468.945 2.222 1 0 JEAFRO Nc1nc(N2CC[N@@H+]3C[C@@H](COc4cccc(F)c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585815 562976453 /nfs/dbraw/zinc/97/64/53/562976453.db2.gz FARQWWRBQXFTDH-RDJZCZTQSA-N 1 0 464.505 2.480 1 0 JEAFRO O=C(OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O)[C@@H]1CCC[NH2+]1 ZINC000013609896 562979280 /nfs/dbraw/zinc/97/92/80/562979280.db2.gz JAMOJPAGZNMVBP-JZLHEVAFSA-N 1 0 495.157 2.020 1 0 JEAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(C[S@@](=O)c3ccccc32)CC1 ZINC000013687624 562984583 /nfs/dbraw/zinc/98/45/83/562984583.db2.gz WOUGJKDMKNEXFC-IFXFPORBSA-N 1 0 483.634 2.107 1 0 JEAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(OC)cc1)N(C)[C@@H]2c1ccc(OC)cc1 ZINC000013813891 562996196 /nfs/dbraw/zinc/99/61/96/562996196.db2.gz CWTUNBLSCVUUKE-STPMEKMUSA-N 1 0 496.560 2.265 1 0 JEAFRO COCCCNC(=O)c1ccc(C(=O)N2CCN(c3ncccc3NCC(C)C)CC2)nc1 ZINC000013818497 562996927 /nfs/dbraw/zinc/99/69/27/562996927.db2.gz QIBPDZBSRIDDOF-UHFFFAOYSA-N 1 0 454.575 2.273 1 0 JEAFRO COc1ccc2nccc(N3CCCN(CC[NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000022878398 563017407 /nfs/dbraw/zinc/01/74/07/563017407.db2.gz NZBZHXQYWAUQHJ-UHFFFAOYSA-N 1 0 479.610 2.380 1 0 JEAFRO Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cn1 ZINC000026189716 563024289 /nfs/dbraw/zinc/02/42/89/563024289.db2.gz UMRMQEWJURCGSN-IBGZPJMESA-N 1 0 460.531 2.176 1 0 JEAFRO COc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3cccnc3)cc2)cc1 ZINC000026255731 563024566 /nfs/dbraw/zinc/02/45/66/563024566.db2.gz LWLTZYDRRSELFO-FQEVSTJZSA-N 1 0 457.552 2.463 1 0 JEAFRO COC1=C(Br)C[C@]2(C=C1Br)CC(C(=O)NCCc1c[nH+]c(N)[nH]1)=NO2 ZINC000026506830 563029452 /nfs/dbraw/zinc/02/94/52/563029452.db2.gz FYZFUQPRESFRGX-OAHLLOKOSA-N 1 0 475.141 2.101 1 0 JEAFRO CNC(=O)CCCC[C@H](Cc1ccccc1)[NH2+]C[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 ZINC000026829800 563036203 /nfs/dbraw/zinc/03/62/03/563036203.db2.gz AEQVWHWUJWAWAQ-KNQAVFIVSA-N 1 0 463.600 2.304 1 0 JEAFRO COc1ccc([C@H]([NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)N2CCCCC2)cc1 ZINC000027105818 563040383 /nfs/dbraw/zinc/04/03/83/563040383.db2.gz XKHRGELQAUGNAB-VXKWHMMOSA-N 1 0 477.583 2.149 1 0 JEAFRO [NH3+]Cc1cccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C[C@H]2C[NH3+])c1 ZINC000027417040 563043675 /nfs/dbraw/zinc/04/36/75/563043675.db2.gz SDKPZDPPXDREME-CRAIPNDOSA-N 1 0 451.502 2.206 1 0 JEAFRO CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCC[NH+]1CCCC1 ZINC000027423991 563043858 /nfs/dbraw/zinc/04/38/58/563043858.db2.gz XRVFWDDJBBPNJM-FGZHOGPDSA-N 1 0 488.629 2.394 1 0 JEAFRO CCOC(=O)C1=C(COCC[NH2+]CC(=O)NC)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000027654760 563049049 /nfs/dbraw/zinc/04/90/49/563049049.db2.gz YIYYOMLTQOCIAW-VLMSHNLISA-N 1 0 479.961 2.484 1 0 JEAFRO Cn1cnc2c1c(=O)n(CCCN1CC[NH+](CCCSc3ccc(Cl)cc3)CC1)c(=O)n2C ZINC000027727478 563050587 /nfs/dbraw/zinc/05/05/87/563050587.db2.gz FTRPQYIOSZBBJN-UHFFFAOYSA-N 1 0 491.061 2.277 1 0 JEAFRO COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@H]([NH3+])c3ccccc3F)c2=O)c1 ZINC000028114407 563056593 /nfs/dbraw/zinc/05/65/93/563056593.db2.gz KULMYCAITDPIAN-QFIPXVFZSA-N 1 0 498.461 2.335 1 0 JEAFRO COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@H]([NH3+])CC(C)C)c2=O)c1F ZINC000028117009 563056702 /nfs/dbraw/zinc/05/67/02/563056702.db2.gz WWLQZJAWSMSPKG-CQSZACIVSA-N 1 0 478.471 2.009 1 0 JEAFRO COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCC[N@@H+]4CCCC[C@H]4C)ccc3c2=O)cc1 ZINC000028642242 563072874 /nfs/dbraw/zinc/07/28/74/563072874.db2.gz HMBTUXKVBIIHRE-QGZVFWFLSA-N 1 0 450.539 2.351 1 0 JEAFRO CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000028652694 563074074 /nfs/dbraw/zinc/07/40/74/563074074.db2.gz BCBOERRUIROKSV-UHFFFAOYSA-N 1 0 474.993 2.088 1 0 JEAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nsnc5n4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028949873 563086860 /nfs/dbraw/zinc/08/68/60/563086860.db2.gz GYCOZFHSVQYDLZ-DBXWQHBBSA-N 1 0 478.622 2.479 1 0 JEAFRO Cc1ccc(C[NH2+]C[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)N(C)C)c(C)c1 ZINC000028952337 563087473 /nfs/dbraw/zinc/08/74/73/563087473.db2.gz UAHNSQXDPXCBOR-FQEVSTJZSA-N 1 0 478.515 2.415 1 0 JEAFRO CC[N@H+](C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](C)[C@H](O)Cc1ccc(F)cc1 ZINC000029039888 563091327 /nfs/dbraw/zinc/09/13/27/563091327.db2.gz IKILZXIIPZFUMD-RZRCNZQPSA-N 1 0 499.591 2.201 1 0 JEAFRO CN1CCc2nc(C(=O)N[C@H]3CC[NH2+]C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128594 563096282 /nfs/dbraw/zinc/09/62/82/563096282.db2.gz IXZPJIUGSCCDCQ-YJBOKZPZSA-N 1 0 473.002 2.156 1 0 JEAFRO Nc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)cc1 ZINC000029132879 563097455 /nfs/dbraw/zinc/09/74/55/563097455.db2.gz XKFHKKVZHJUOQC-XGTKUTNFSA-N 1 0 461.562 2.337 1 0 JEAFRO O=C(COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1)NCC1=CCC=CO1 ZINC000029464504 563104049 /nfs/dbraw/zinc/10/40/49/563104049.db2.gz IHRKJQMVYJBJSM-HXUWFJFHSA-N 1 0 454.523 2.408 1 0 JEAFRO COc1cc([C@H]2c3cc4c(cc3[C@@H]([NH2+]CCN(C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000031851266 563108602 /nfs/dbraw/zinc/10/86/02/563108602.db2.gz PGHGGOHEWBODPG-YMPRXVIZSA-N 1 0 470.522 2.265 1 0 JEAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(OC)c1)N(C)[C@H]2c1cccc(OC)c1 ZINC000034210920 563112596 /nfs/dbraw/zinc/11/25/96/563112596.db2.gz BMNZJVKVPUWYSH-RGXZNCPUSA-N 1 0 496.560 2.265 1 0 JEAFRO COCCOc1ccc2c(c1)C[N@@H+](CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)CC2 ZINC000034272065 563112793 /nfs/dbraw/zinc/11/27/93/563112793.db2.gz UNAZPKBCNPDTAE-UHFFFAOYSA-N 1 0 474.525 2.400 1 0 JEAFRO O=C(N[C@@H]1CCCc2cc(C[NH+]3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccccc1 ZINC000035922389 563121278 /nfs/dbraw/zinc/12/12/78/563121278.db2.gz CODOZCJQAAPDER-UBFVSLLYSA-N 1 0 486.634 2.362 1 0 JEAFRO CCCCOC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000036215765 563124207 /nfs/dbraw/zinc/12/42/07/563124207.db2.gz SZVVWSBUUWUBIC-RTQCQWHMSA-N 1 0 496.604 2.341 1 0 JEAFRO COc1ccc2ncc(F)c(CCN3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2n1 ZINC000038433141 563134585 /nfs/dbraw/zinc/13/45/85/563134585.db2.gz IHRMEFNNKFVCAH-UHFFFAOYSA-N 1 0 466.517 2.300 1 0 JEAFRO COC(=O)Cc1ccc(OC(=O)[C@@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000040863520 563150572 /nfs/dbraw/zinc/15/05/72/563150572.db2.gz UKFJFMHJVKALOQ-QRWLVFNGSA-N 1 0 477.439 2.272 1 0 JEAFRO CN(CC(=O)N1CCN(C2CC[NH+](C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000040952465 563159938 /nfs/dbraw/zinc/15/99/38/563159938.db2.gz MLLSBDSNNSENKU-UHFFFAOYSA-N 1 0 488.636 2.395 1 0 JEAFRO COC(=O)[C@@H]1c2cc(C=CC(=O)NCCCCNC(N)=[NH2+])ccc2O[C@H]1c1ccc(O)cc1 ZINC000043197866 563168406 /nfs/dbraw/zinc/16/84/06/563168406.db2.gz NUJFXJZNVREWNB-XBFPQHCXSA-N 1 0 452.511 2.175 1 0 JEAFRO COCCN([C@@H](C)C(=O)N[C@@H](C[NH+]1CCCC1)c1ccccc1)S(=O)(=O)c1c(C)noc1C ZINC000045303077 563187087 /nfs/dbraw/zinc/18/70/87/563187087.db2.gz METZHZQTQLLHOI-RXVVDRJESA-N 1 0 478.615 2.270 1 0 JEAFRO [NH3+]CCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CO)CC1 ZINC000045495569 563195538 /nfs/dbraw/zinc/19/55/38/563195538.db2.gz XWIGXULVTTVXCY-HXUWFJFHSA-N 1 0 479.408 2.211 1 0 JEAFRO CC(C)[C@@H]([NH3+])C(=O)OC[C@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000049016363 563197283 /nfs/dbraw/zinc/19/72/83/563197283.db2.gz SOUOYGLAJHYXES-RYPNDVFKSA-N 1 0 497.173 2.251 1 0 JEAFRO CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2[nH]c(=O)[nH]c21 ZINC000001545786 562921018 /nfs/dbraw/zinc/92/10/18/562921018.db2.gz RLYDBONATWKYQX-SFHVURJKSA-N 1 0 491.548 2.493 1 0 JEAFRO CC(C)=CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nccc3ccccc31)c(=O)n2C ZINC000003839154 562929607 /nfs/dbraw/zinc/92/96/07/562929607.db2.gz XWGIZMOOTLOFBG-LJQANCHMSA-N 1 0 473.581 2.387 1 0 JEAFRO COc1c(I)cc(C[C@@H]2C[NH+]=C(N)N=C2N)cc1I ZINC000013757763 562988846 /nfs/dbraw/zinc/98/88/46/562988846.db2.gz LOXXCSKZRMHKJH-SSDOTTSWSA-N 1 0 484.079 2.168 1 0 JEAFRO C[C@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H]([NH2+]CCC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)F ZINC000013775853 562990830 /nfs/dbraw/zinc/99/08/30/562990830.db2.gz HQOWXRICJXSNHI-OFQRWUPVSA-N 1 0 480.572 2.026 1 0 JEAFRO NC(=[NH2+])c1ccc(F)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1 ZINC000013800341 562994032 /nfs/dbraw/zinc/99/40/32/562994032.db2.gz BVWKXDHOFZQTMX-KRWDZBQOSA-N 1 0 473.555 2.313 1 0 JEAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)NC(C)(C)C ZINC000013802644 562994667 /nfs/dbraw/zinc/99/46/67/562994667.db2.gz CMMDLQPRTVGRCP-NWVWQQAFSA-N 1 0 494.636 2.252 1 0 JEAFRO CCCOC(=O)c1ccccc1N1CC[NH+](CCCCN2CC(=O)N3CCCC[C@@H]3C2=O)CC1 ZINC000013861503 563002474 /nfs/dbraw/zinc/00/24/74/563002474.db2.gz INSRCPBAHAPKAR-HSZRJFAPSA-N 1 0 470.614 2.379 1 0 JEAFRO C[NH+](C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4cccnn43)n2)cc1 ZINC000014945899 563006754 /nfs/dbraw/zinc/00/67/54/563006754.db2.gz BBZUBCUIVIEBCP-UHFFFAOYSA-N 1 0 452.544 2.160 1 0 in-vitro JEAFRO COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@@H](C)C(=O)NCCC(N)=O)C(C)C)ccc1OC ZINC000014967606 563009454 /nfs/dbraw/zinc/00/94/54/563009454.db2.gz RNLCLOVNDOQYQO-GBAJDQEWSA-N 1 0 495.661 2.021 1 0 JEAFRO NC(=[NH2+])c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)c1 ZINC000026285836 563025497 /nfs/dbraw/zinc/02/54/97/563025497.db2.gz SKMHREAGHLYUFM-DUXPYHPUSA-N 1 0 450.520 2.434 1 0 JEAFRO NC(=[NH2+])c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000026287597 563025569 /nfs/dbraw/zinc/02/55/69/563025569.db2.gz OWCFGTJTGQWVEG-ONEGZZNKSA-N 1 0 450.520 2.434 1 0 JEAFRO COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CC[N@@H+]4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 ZINC000026670605 563033317 /nfs/dbraw/zinc/03/33/17/563033317.db2.gz OUKMTJXIZGCDBO-GFKHSOBKSA-N 1 0 472.538 2.223 1 0 JEAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)c1ccccc1C[C@@H]2O ZINC000027723667 563050382 /nfs/dbraw/zinc/05/03/82/563050382.db2.gz KERBBXIJUUJPDJ-RPWUZVMVSA-N 1 0 474.605 2.410 1 0 JEAFRO CCn1nnn(CC[NH+]2CCC(COC(=O)C(C)C)(N(C(=O)C(C)C)c3ccccc3)CC2)c1=O ZINC000028099212 563055997 /nfs/dbraw/zinc/05/59/97/563055997.db2.gz IKQDWEDLDBIZTP-UHFFFAOYSA-N 1 0 486.617 2.183 1 0 JEAFRO COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H]([NH3+])c3ccccc3F)c2=O)c1 ZINC000028114401 563056555 /nfs/dbraw/zinc/05/65/55/563056555.db2.gz KULMYCAITDPIAN-JOCHJYFZSA-N 1 0 498.461 2.335 1 0 JEAFRO COC(=O)Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H]([NH3+])Cc2ccccc2F)cc1 ZINC000028373365 563062474 /nfs/dbraw/zinc/06/24/74/563062474.db2.gz ZQHMKVACPFIREI-UNMCSNQZSA-N 1 0 455.530 2.109 1 0 JEAFRO C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ncc(C(=O)NCCC[NH+](C)C)s4)cc3c21 ZINC000028902441 563086330 /nfs/dbraw/zinc/08/63/30/563086330.db2.gz NRLCFFMSUFHIBJ-LBPRGKRZSA-N 1 0 454.556 2.405 1 0 JEAFRO C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CC[NH+](C)CC5)cs4)cc3n21 ZINC000029127967 563095997 /nfs/dbraw/zinc/09/59/97/563095997.db2.gz DZCMVCGUUJNMQE-CYBMUJFWSA-N 1 0 466.567 2.479 1 0 JEAFRO NC(=[NH2+])c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])c1Cl ZINC000036107705 563122335 /nfs/dbraw/zinc/12/23/35/563122335.db2.gz ZCHYJQAXQJEEPQ-CVEARBPZSA-N 1 0 496.033 2.082 1 0 JEAFRO COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cc(CNC(=O)[C@H](C)[NH3+])ccn1 ZINC000040404290 563139921 /nfs/dbraw/zinc/13/99/21/563139921.db2.gz TYGBDUYCHNTTOS-ZDUSSCGKSA-N 1 0 476.459 2.188 1 0 JEAFRO Nc1cccc(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)c1 ZINC000040404804 563139973 /nfs/dbraw/zinc/13/99/73/563139973.db2.gz GKKAMHNLOPZZDL-FQEVSTJZSA-N 1 0 451.506 2.347 1 0 JEAFRO C[C@@H](Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2[nH]c(=O)n(C)c21 ZINC000040585124 563146770 /nfs/dbraw/zinc/14/67/70/563146770.db2.gz RKCVOBLPJLIEAO-LPHOPBHVSA-N 1 0 491.548 2.113 1 0 JEAFRO [NH3+][C@@H](CC(=O)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1)Cc1cc(F)c(F)cc1F ZINC000040936670 563158007 /nfs/dbraw/zinc/15/80/07/563158007.db2.gz KYIGTMBMAZAEFG-MRXNPFEDSA-N 1 0 463.456 2.467 1 0 JEAFRO CC(=O)N[C@@H]1Cc2c3ccccc3[nH]c2CN([C@@H](CCCC[NH3+])C(=O)NCc2ccccc2)C1=O ZINC000040979930 563162361 /nfs/dbraw/zinc/16/23/61/563162361.db2.gz WPGOTZDQZBCZBG-NOZRDPDXSA-N 1 0 475.593 2.371 1 0 JEAFRO COc1ccc2ncc(F)c(CCN3C[C@@H](C[NH2+]Cc4ccc5c(c4)OCCO5)[C@H](O)C3)c2n1 ZINC000045168720 563173810 /nfs/dbraw/zinc/17/38/10/563173810.db2.gz KTETZVGDWLNMRZ-DYESRHJHSA-N 1 0 468.529 2.174 1 0 JEAFRO CCC[NH2+]CCCCC[C@@H](CC)SC[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000049051432 563199976 /nfs/dbraw/zinc/19/99/76/563199976.db2.gz APKVRYIJPJUEJF-PJRJUOCSSA-N 1 0 452.625 2.100 1 0 JEAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1 ZINC000058541284 563207153 /nfs/dbraw/zinc/20/71/53/563207153.db2.gz JKXJJLHYGBYWBT-URXFXBBRSA-N 1 0 469.545 2.408 1 0 JEAFRO CO[C@H]1C[C@@]2(O)[C@@H]3[C@@H](C[C@H]1[C@@H]3OC(=O)c1ccccc1)[C@]13[C@@H]4C[C@H]2[C@H]1[NH2+]C[C@]4(C)CC[C@@H]3O ZINC000095911909 560057705 /nfs/dbraw/zinc/05/77/05/560057705.db2.gz VDGLAVBQRAHBNK-IEBOUHGOSA-N 1 0 453.579 2.383 1 0 biogenic,in-vitro JEAFRO CC(C)=CCn1c(N2CCC[C@H]([NH3+])C2)nc2c1c(=O)n(Cc1nccc3ccccc31)c(=O)n2C ZINC000001490933 562920355 /nfs/dbraw/zinc/92/03/55/562920355.db2.gz XWGIZMOOTLOFBG-IBGZPJMESA-N 1 0 473.581 2.387 1 0 JEAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccn4)s3)C2=O)c1 ZINC000003827110 562929401 /nfs/dbraw/zinc/92/94/01/562929401.db2.gz YYBTWQPBNZCADF-KRWDZBQOSA-N 1 0 455.565 2.174 1 0 JEAFRO COc1ccc(-c2nc3cnc(N4CC[NH2+]CC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1 ZINC000004238371 562932905 /nfs/dbraw/zinc/93/29/05/562932905.db2.gz FSZXGAJMNDZPGZ-UHFFFAOYSA-N 1 0 458.522 2.329 1 0 JEAFRO Nc1ncc2c(n1)CC[C@@H](CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C(c1ccccc1)c1ccccc1)C2 ZINC000013488033 562968068 /nfs/dbraw/zinc/96/80/68/562968068.db2.gz KVDQASRECVBUAF-YZXAJQSBSA-N 1 0 498.631 2.430 1 0 JEAFRO COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(N)=[NH2+])s4)C3=O)cc2c1 ZINC000013800297 562993885 /nfs/dbraw/zinc/99/38/85/562993885.db2.gz HKCOOJZUUOHZDF-SFHVURJKSA-N 1 0 458.565 2.273 1 0 JEAFRO COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000022799179 563017206 /nfs/dbraw/zinc/01/72/06/563017206.db2.gz WOMCUJJWBJLAFP-QHCPKHFHSA-N 1 0 481.601 2.209 3 0 JEAFRO CC(C)(COc1ccc(-n2ccnc2)cc1)[NH2+]C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000026024930 563022044 /nfs/dbraw/zinc/02/20/44/563022044.db2.gz DFMWOTVQIINEOY-HXUWFJFHSA-N 1 0 474.583 2.431 1 0 JEAFRO NC(=[NH2+])c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)c1 ZINC000026290862 563025719 /nfs/dbraw/zinc/02/57/19/563025719.db2.gz XAEUEMYHIFFMBB-OWOJBTEDSA-N 1 0 450.520 2.434 1 0 JEAFRO NC(=[NH2+])c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4cccc(N)c4)CC3)C2=O)c1 ZINC000026482434 563028296 /nfs/dbraw/zinc/02/82/96/563028296.db2.gz RJXKXLGVXKMMQF-UHFFFAOYSA-N 1 0 470.599 2.428 1 0 JEAFRO CNC(=O)CCCC[C@@H](Cc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 ZINC000026829787 563036172 /nfs/dbraw/zinc/03/61/72/563036172.db2.gz AEQVWHWUJWAWAQ-SIKLNZKXSA-N 1 0 463.600 2.304 1 0 JEAFRO [NH3+]CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 ZINC000027077804 563038977 /nfs/dbraw/zinc/03/89/77/563038977.db2.gz QRPSAJZKIUAVME-ZEQRLZLVSA-N 1 0 464.610 2.193 1 0 JEAFRO COCCc1ccc(OC[C@@H](O)C[NH2+]CCC(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)cc1 ZINC000027104772 563040170 /nfs/dbraw/zinc/04/01/70/563040170.db2.gz CJECYODSXWTYSY-GCJKJVERSA-N 1 0 482.581 2.094 1 0 JEAFRO Cn1c2ncn(CCCN3CC[NH+](CCCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027737396 563050967 /nfs/dbraw/zinc/05/09/67/563050967.db2.gz YSWYIWLMPSRCQB-UHFFFAOYSA-N 1 0 470.643 2.014 1 0 JEAFRO O=C1NC(=O)[C@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)COc4ccc(O)cc4)CC3)cc2)S1 ZINC000027863776 563052301 /nfs/dbraw/zinc/05/23/01/563052301.db2.gz FTNVZLUVDQBQQM-UNMCSNQZSA-N 1 0 471.579 2.285 1 0 JEAFRO CC(C)([NH3+])C(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O ZINC000028219550 563057794 /nfs/dbraw/zinc/05/77/94/563057794.db2.gz ZSXRNSAPWBJGEZ-YIXXDRMTSA-N 1 0 488.592 2.235 1 0 JEAFRO O=C(NCC1CC[NH+](CCCS(=O)(=O)N2CCCCC2)CC1)c1cccc2c1OCCO2 ZINC000028330637 563059516 /nfs/dbraw/zinc/05/95/16/563059516.db2.gz SXRARDLPHIFAOO-UHFFFAOYSA-N 1 0 465.616 2.105 1 0 JEAFRO CN(C(=O)[C@H]1CCc2cc(NS(C)(=O)=O)ccc2O1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028530454 563068803 /nfs/dbraw/zinc/06/88/03/563068803.db2.gz YBAZUMJZTZPERU-QZNHQXDQSA-N 1 0 473.595 2.018 1 0 JEAFRO CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000028652748 563074069 /nfs/dbraw/zinc/07/40/69/563074069.db2.gz CTEWZVKBSGFDET-UHFFFAOYSA-N 1 0 489.020 2.478 1 0 JEAFRO COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCC[NH2+]CCO ZINC000028822232 563081027 /nfs/dbraw/zinc/08/10/27/563081027.db2.gz HXZRUSOYDCGMMF-UHFFFAOYSA-N 1 0 460.897 2.395 1 0 JEAFRO Nc1nc2c(ncn2CC[NH+]2CCN(c3ccc(Cl)cn3)CC2)c2nc(-c3ccco3)nn21 ZINC000028877557 563084538 /nfs/dbraw/zinc/08/45/38/563084538.db2.gz AJXQVNAXZUVYGP-UHFFFAOYSA-N 1 0 464.921 2.187 1 0 JEAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nccn5n4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950350 563087027 /nfs/dbraw/zinc/08/70/27/563087027.db2.gz SLBGLJSBVMFRBB-KCZVDYSFSA-N 1 0 460.582 2.122 1 0 JEAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nccnc5n4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950338 563087033 /nfs/dbraw/zinc/08/70/33/563087033.db2.gz GPFKYBOICCEFEI-TXTKFYIRSA-N 1 0 472.593 2.417 1 0 JEAFRO CNC(=O)[C@H](C[NH2+]Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952335 563087467 /nfs/dbraw/zinc/08/74/67/563087467.db2.gz SGFNALWKISCJLN-IBGZPJMESA-N 1 0 464.488 2.073 1 0 JEAFRO CN(C)C(=O)C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000028967874 563089558 /nfs/dbraw/zinc/08/95/58/563089558.db2.gz LHEYUZBDQIKKNB-IAQYHMDHSA-N 1 0 492.424 2.036 1 0 JEAFRO C[C@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CC[NH+](C)CC5)cs4)cc3n21 ZINC000029127968 563095930 /nfs/dbraw/zinc/09/59/30/563095930.db2.gz DZCMVCGUUJNMQE-ZDUSSCGKSA-N 1 0 466.567 2.479 1 0 JEAFRO NC(=[NH2+])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccn1 ZINC000029343010 563101196 /nfs/dbraw/zinc/10/11/96/563101196.db2.gz GDXHFJFHAWNAEW-QFIPXVFZSA-N 1 0 458.566 2.278 1 0 JEAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CO)c1ccccc1 ZINC000029390490 563101737 /nfs/dbraw/zinc/10/17/37/563101737.db2.gz HMBAZAWAYQBQCT-RPWUZVMVSA-N 1 0 487.604 2.416 1 0 JEAFRO Cc1cccc(S(=O)(=O)N(CCNS(C)(=O)=O)[C@@H]2CC[N@@H+]3CCc4ccccc4[C@@H]3C2)c1 ZINC000029479860 563105188 /nfs/dbraw/zinc/10/51/88/563105188.db2.gz XNDMZZULWCAMEC-OFNKIYASSA-N 1 0 477.652 2.297 1 0 JEAFRO COCOCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[NH2+]C(C)C ZINC000029480799 563105276 /nfs/dbraw/zinc/10/52/76/563105276.db2.gz KUKZNQNIXUUIIF-MHZLTWQESA-N 1 0 493.560 2.221 1 0 JEAFRO COc1ccc2nccc(N3CC[C@@H]([NH2+]CCNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000038240766 563133462 /nfs/dbraw/zinc/13/34/62/563133462.db2.gz OOOOIBUVJIMLGI-MRXNPFEDSA-N 1 0 465.583 2.036 1 0 JEAFRO C[NH+]1CCC(N2CCN(C(=O)CCNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1 ZINC000040422684 563141973 /nfs/dbraw/zinc/14/19/73/563141973.db2.gz CCDPIPBMPBOSKQ-UHFFFAOYSA-N 1 0 488.636 2.443 1 0 JEAFRO C[C@@H](Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2c1[nH]c(=O)n2C ZINC000040585065 563146669 /nfs/dbraw/zinc/14/66/69/563146669.db2.gz YLTXCSKIHIRQQN-LPHOPBHVSA-N 1 0 491.548 2.113 1 0 JEAFRO [NH3+][C@@H](CC(=O)N1N=CC[C@H]1C(=O)NCc1nc2ccccc2[nH]1)Cc1cc(F)c(F)cc1F ZINC000040867080 563151305 /nfs/dbraw/zinc/15/13/05/563151305.db2.gz IAALQTKIKOMZPX-YJYMSZOUSA-N 1 0 458.444 2.143 1 0 JEAFRO O=C(Cc1ccccn1)Nc1ccc(CC[NH2+]C[C@H](O)COc2cccc3[nH]c(=O)[nH]c32)cc1 ZINC000040874906 563152116 /nfs/dbraw/zinc/15/21/16/563152116.db2.gz XTWIHJARHCYNFX-FQEVSTJZSA-N 1 0 461.522 2.004 1 0 JEAFRO C[C@H]([NH3+])C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccn2)s1 ZINC000040914489 563155169 /nfs/dbraw/zinc/15/51/69/563155169.db2.gz IPSHVCFQVNADNZ-NSHDSACASA-N 1 0 452.462 2.241 1 0 JEAFRO Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1C[NH2+]CC[C@@H]1NCc1ccc(Cl)cc1 ZINC000040974649 563161770 /nfs/dbraw/zinc/16/17/70/563161770.db2.gz KFNLXORUUXKZHY-OALUTQOASA-N 1 0 483.922 2.307 1 0 JEAFRO Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1C[NH2+]CC[C@H]1NCc1ccc(Cl)cc1 ZINC000040974651 563161793 /nfs/dbraw/zinc/16/17/93/563161793.db2.gz KFNLXORUUXKZHY-RTBURBONSA-N 1 0 483.922 2.307 1 0 JEAFRO CSc1ccc(CN[C@H]2CC[NH2+]C[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040975428 563161957 /nfs/dbraw/zinc/16/19/57/563161957.db2.gz RZNILJFESMQPTO-PMACEKPBSA-N 1 0 495.571 2.376 1 0 JEAFRO Cn1cc(C2=C(c3nn(CCC[NH+]4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21 ZINC000043071721 563166331 /nfs/dbraw/zinc/16/63/31/563166331.db2.gz UQOPLFRRDTXROR-UHFFFAOYSA-N 1 0 470.533 2.213 1 0 JEAFRO COc1ccc2ncc(F)c([C@@H](O)CN3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000045167159 563173058 /nfs/dbraw/zinc/17/30/58/563173058.db2.gz CQPXRVSXLDUGTO-NRFANRHFSA-N 1 0 481.528 2.396 1 0 JEAFRO CC(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H]([NH3+])Cc3cc(F)c(F)cc3F)n2)C1 ZINC000045253154 563182051 /nfs/dbraw/zinc/18/20/51/563182051.db2.gz KNOTZXIQSRQETG-KDOFPFPSSA-N 1 0 451.449 2.056 1 0 JEAFRO COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](CNCc4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2c1 ZINC000045303209 563187169 /nfs/dbraw/zinc/18/71/69/563187169.db2.gz VFGMTFXNQGKJBI-IVZQSRNASA-N 1 0 497.596 2.447 1 0 JEAFRO O=S(=O)(Nc1ccc2c(c1)CC[N@@H+](Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1 ZINC000049089234 563201794 /nfs/dbraw/zinc/20/17/94/563201794.db2.gz ZRAVHLYAOHIXOD-UHFFFAOYSA-N 1 0 468.583 2.043 1 0 JEAFRO Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCCCCNC(N)=[NH2+])cc1 ZINC000058553293 563207270 /nfs/dbraw/zinc/20/72/70/563207270.db2.gz BUQXVFOLRIBODB-OAQYLSRUSA-N 1 0 457.600 2.053 1 0 JEAFRO Cc1nc2nc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058582046 563207792 /nfs/dbraw/zinc/20/77/92/563207792.db2.gz QZDNMCJSIHSMDY-UHFFFAOYSA-N 1 0 497.408 2.188 1 0 JEAFRO CNC(=[NH2+])NC[C@@H]1C[C@@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)[C@@H](CCO)C[C@@H]1C ZINC000085628306 560068725 /nfs/dbraw/zinc/06/87/25/560068725.db2.gz RSPRZEXBOZVSMQ-IEJQXLEPSA-N 1 0 493.645 2.421 1 0 biogenic,in-vitro JEAFRO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4cc(OC)c(OC)cc4c3=O)C[C@@H]21 ZINC000001485615 562920174 /nfs/dbraw/zinc/92/01/74/562920174.db2.gz IATJRNATRBECGI-HNAYVOBHSA-N 1 0 451.523 2.377 1 0 JEAFRO Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OCc3ccccc3)ccc12 ZINC000005542369 562934089 /nfs/dbraw/zinc/93/40/89/562934089.db2.gz XWRSKBOGVMMFKG-IBGZPJMESA-N 1 0 464.526 2.333 1 0 JEAFRO COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2ccc(-n4cnnn4)cc2)CCO3)CC1 ZINC000012029740 562958772 /nfs/dbraw/zinc/95/87/72/562958772.db2.gz SYRGMXCJAGSADR-UHFFFAOYSA-N 1 0 476.537 2.082 1 0 JEAFRO CS(=O)(=O)N(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)c1ccc(C(=O)N2CCC[C@@H]2C(N)=O)cc1 ZINC000013487650 562967843 /nfs/dbraw/zinc/96/78/43/562967843.db2.gz FNDPANPRUZFNOG-JOCHJYFZSA-N 1 0 493.589 2.180 1 0 JEAFRO Nc1ncc2c(n1)CC[C@@H](CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccc(Cl)c(Cl)c1)C2 ZINC000013488035 562968127 /nfs/dbraw/zinc/96/81/27/562968127.db2.gz GAPMKPJLXUBNFU-DJKXOVBDSA-N 1 0 491.423 2.148 1 0 JEAFRO NC(=[NH2+])NCCCCCNC(=O)Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F ZINC000013527410 562971749 /nfs/dbraw/zinc/97/17/49/562971749.db2.gz LAMLVANAQCOTGS-UHFFFAOYSA-N 1 0 467.542 2.219 1 0 JEAFRO COc1ccc(OC[C@H]2CC[C@H]3CN(c4nc5nc(-c6ccco6)nn5c(N)n4)CC[N@@H+]3C2)cc1 ZINC000013585809 562976381 /nfs/dbraw/zinc/97/63/81/562976381.db2.gz DHWRYELCNPJLRF-IRXDYDNUSA-N 1 0 476.541 2.350 1 0 JEAFRO Nc1nc(N2CC[N@@H+]3C[C@@H](COc4ncnc5ccccc54)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585852 562976480 /nfs/dbraw/zinc/97/64/80/562976480.db2.gz BGXZPFVUHPXAOX-IRXDYDNUSA-N 1 0 498.551 2.284 1 0 JEAFRO C[NH+](C)CCc1c[nH]c2ccc(CCN3C(=O)N[C@H](Cc4ccc(NS(C)(=O)=O)cc4)C3=O)cc12 ZINC000013603560 562978525 /nfs/dbraw/zinc/97/85/25/562978525.db2.gz SVSDLLFCHKJYIZ-HSZRJFAPSA-N 1 0 497.621 2.349 1 0 JEAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC[N@H+](C)CCO)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013827886 562998882 /nfs/dbraw/zinc/99/88/82/562998882.db2.gz ABMVCOOWCJPWRU-DTFUAAJASA-N 1 0 485.533 2.471 1 0 JEAFRO Cn1cc(CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c2cc(C(N)=[NH2+])ccc21 ZINC000013835129 563001206 /nfs/dbraw/zinc/00/12/06/563001206.db2.gz RXIJDKPKDDXBLF-UHFFFAOYSA-N 1 0 462.535 2.353 1 0 JEAFRO CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)c(F)c1 ZINC000014948506 563006923 /nfs/dbraw/zinc/00/69/23/563006923.db2.gz FSNIVKZQDIWUIY-NUTKFTJISA-N 1 0 454.499 2.061 1 0 JEAFRO CC(C)N(CCC[NH3+])C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950051 563007058 /nfs/dbraw/zinc/00/70/58/563007058.db2.gz CFYBGTVIIKYBIO-KKSFZXQISA-N 1 0 495.045 2.347 1 0 JEAFRO CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC[NH+]1CCN(C)CC1)CCCC3)C(=O)N2 ZINC000022932321 563018563 /nfs/dbraw/zinc/01/85/63/563018563.db2.gz DHSWXTYFLRUXKS-XLNRJJMWSA-N 1 0 497.665 2.474 1 0 JEAFRO O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)nc3s2)CCN1CCNc1cc[nH+]cc1 ZINC000025984654 563021093 /nfs/dbraw/zinc/02/10/93/563021093.db2.gz PJQSNWWQURQVHA-AWEZNQCLSA-N 1 0 451.961 2.336 1 0 JEAFRO C[C@@]([NH3+])(CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000026264197 563024768 /nfs/dbraw/zinc/02/47/68/563024768.db2.gz IALYIOCJBMWEKT-SHQCIBLASA-N 1 0 474.605 2.412 1 0 JEAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ccc(Cl)nc4s3)C2=O)c1 ZINC000026656040 563032376 /nfs/dbraw/zinc/03/23/76/563032376.db2.gz CJDKAQIZZDHRSP-AWEZNQCLSA-N 1 0 463.972 2.313 1 0 JEAFRO COC(=O)CN(CCOc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=[NH2+])c1 ZINC000026840242 563036847 /nfs/dbraw/zinc/03/68/47/563036847.db2.gz INZSBUMWJYKGJR-UHFFFAOYSA-N 1 0 482.562 2.343 1 0 JEAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)c1nccs1 ZINC000027564629 563047146 /nfs/dbraw/zinc/04/71/46/563047146.db2.gz ASNCUJROIVRVPI-OALUTQOASA-N 1 0 484.626 2.088 1 0 JEAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(C[C@H](O)c3ccccc32)CC1 ZINC000027724063 563050380 /nfs/dbraw/zinc/05/03/80/563050380.db2.gz XPUUSHNCNMQACG-PKTZIBPZSA-N 1 0 465.594 2.423 1 0 JEAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2cc3c(cc2c1C[n+]1ccccc1)OCO3 ZINC000027843585 563051719 /nfs/dbraw/zinc/05/17/19/563051719.db2.gz ITDYGAOQYQOVGV-MHZLTWQESA-N 1 0 484.488 2.144 1 0 JEAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc(OC)cc1)N(C)[C@@H]2c1ccc(OC)cc1 ZINC000028102636 563056145 /nfs/dbraw/zinc/05/61/45/563056145.db2.gz CWTUNBLSCVUUKE-VLHNATBGSA-N 1 0 496.560 2.265 1 0 JEAFRO Nc1nc(-c2cccc(N3CC[NH+](CCN4CCOCC4)CC3)c2)cc2nc(-c3ccco3)nn21 ZINC000028112099 563056478 /nfs/dbraw/zinc/05/64/78/563056478.db2.gz IXNBQMCWYYGDCW-UHFFFAOYSA-N 1 0 474.569 2.088 1 0 JEAFRO O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N[C@H](CCNc1cc[nH+]cc1)C(=O)N1CCCCC1 ZINC000028261218 563059401 /nfs/dbraw/zinc/05/94/01/563059401.db2.gz PQHFRDIOWWBJIP-HXUWFJFHSA-N 1 0 494.017 2.013 1 0 JEAFRO [NH3+]Cc1ccc2c(c1)nc(Cn1c3ccccc3c(=O)n(CC(F)(F)F)c1=O)n2CCCCO ZINC000028824492 563081950 /nfs/dbraw/zinc/08/19/50/563081950.db2.gz LTKNCUZYJXBATJ-UHFFFAOYSA-N 1 0 475.471 2.355 1 0 JEAFRO Nc1nc2c(cnn2CC[NH+]2CCN(c3ccc(F)c(F)c3)CC2)c2nc(-c3ccco3)nn21 ZINC000028891803 563085174 /nfs/dbraw/zinc/08/51/74/563085174.db2.gz RCNYJKOBBCTAOW-UHFFFAOYSA-N 1 0 465.468 2.417 1 0 JEAFRO COC(=O)[C@@H](C[NH2+]Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952294 563087457 /nfs/dbraw/zinc/08/74/57/563087457.db2.gz VFBXQEUUDUQOBO-LJQANCHMSA-N 1 0 465.472 2.500 1 0 JEAFRO C[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1 ZINC000028953588 563087999 /nfs/dbraw/zinc/08/79/99/563087999.db2.gz LPCZEZNQBUGMMX-USJZOSNVSA-N 1 0 465.645 2.295 1 0 JEAFRO [NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1[C@@H](O)C1CC1)Cc1cc(F)c(F)cc1F ZINC000028959009 563088660 /nfs/dbraw/zinc/08/86/60/563088660.db2.gz PWBSQBGRKYZZLO-NVGVWMPQSA-N 1 0 477.409 2.329 1 0 JEAFRO CN1CCc2nc(C(=O)N[C@H]3C[NH2+]CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128649 563096401 /nfs/dbraw/zinc/09/64/01/563096401.db2.gz YHKBTZIBCZKWPV-YJBOKZPZSA-N 1 0 473.002 2.156 1 0 JEAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](CO)c1ccccc1 ZINC000029391667 563101760 /nfs/dbraw/zinc/10/17/60/563101760.db2.gz HMBAZAWAYQBQCT-DNQXCXABSA-N 1 0 487.604 2.416 1 0 JEAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)C[C@H](NC(=O)C3CCCCC3)C2=O)CC1 ZINC000036248187 563124976 /nfs/dbraw/zinc/12/49/76/563124976.db2.gz CTVBRXVCIHSNGN-FQEVSTJZSA-N 1 0 456.587 2.031 1 0 JEAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000038470633 563134680 /nfs/dbraw/zinc/13/46/80/563134680.db2.gz PITSXODQFZPJCK-FQEVSTJZSA-N 1 0 451.527 2.092 1 0 JEAFRO CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H]([NH3+])Cc2cccc(Cl)c2)c1 ZINC000039279922 563136544 /nfs/dbraw/zinc/13/65/44/563136544.db2.gz QRGBOABBMKYMLG-UXHICEINSA-N 1 0 478.014 2.424 1 0 in-vivo JEAFRO O=C(Cn1ccc(=O)[nH]c1=O)NCC[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000040403315 563139727 /nfs/dbraw/zinc/13/97/27/563139727.db2.gz MPALOUNFIMGRFT-UHFFFAOYSA-N 1 0 454.530 2.235 1 0 JEAFRO COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1nc(CNC(=O)[C@H](C)[NH3+])cs1 ZINC000040409200 563140474 /nfs/dbraw/zinc/14/04/74/563140474.db2.gz GWHJKJRCTHJUPO-NSHDSACASA-N 1 0 482.488 2.250 1 0 JEAFRO C[C@H](Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2[nH]c(=O)n(C)c21 ZINC000040585126 563146762 /nfs/dbraw/zinc/14/67/62/563146762.db2.gz RKCVOBLPJLIEAO-APWZRJJASA-N 1 0 491.548 2.113 1 0 JEAFRO COC(=O)c1ccc(COC(=O)[C@@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000040845948 563149197 /nfs/dbraw/zinc/14/91/97/563149197.db2.gz NPSZBDMHDJZVGP-UZLBHIALSA-N 1 0 477.439 2.481 1 0 JEAFRO [NH3+][C@@H](CC(=O)N1N=CC[C@@H]1C(=O)Nc1ccc(N2CCOCC2)cc1)Cc1cc(F)c(F)cc1F ZINC000040894661 563153721 /nfs/dbraw/zinc/15/37/21/563153721.db2.gz PLQMZGKELMGIBA-OPAMFIHVSA-N 1 0 489.498 2.426 1 0 JEAFRO COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@H]([NH3+])C3)cc2)c1 ZINC000040935828 563157791 /nfs/dbraw/zinc/15/77/91/563157791.db2.gz FYWWKHXVQSEYSE-AVRDEDQJSA-N 1 0 486.594 2.050 1 0 JEAFRO Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCCCCNC(N)=[NH2+])cc1 ZINC000040973129 563161491 /nfs/dbraw/zinc/16/14/91/563161491.db2.gz BUQXVFOLRIBODB-NRFANRHFSA-N 1 0 457.600 2.053 1 0 JEAFRO COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4([N@H+](C)CCO)CC4)cc2)CC3)cc1 ZINC000040977580 563162224 /nfs/dbraw/zinc/16/22/24/563162224.db2.gz YOBCCGBQAJRMOE-UHFFFAOYSA-N 1 0 475.549 2.096 1 0 JEAFRO CCn1c2ccc(S(C)(=O)=O)cc2nc1-c1nc(-c2ccnc(N3CC[NH+](C)CC3)c2)cnc1N ZINC000045194992 563177270 /nfs/dbraw/zinc/17/72/70/563177270.db2.gz ORYDWKMVXPHXJH-UHFFFAOYSA-N 1 0 492.609 2.313 1 0 JEAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(-n3cccn3)c2)CCOC1 ZINC000045283973 563183538 /nfs/dbraw/zinc/18/35/38/563183538.db2.gz UETRWAZKCGRCEM-GVAUOCQISA-N 1 0 470.520 2.464 1 0 JEAFRO CC(C)(C)OC(=O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CC[NH2+]CC1 ZINC000045367560 563193325 /nfs/dbraw/zinc/19/33/25/563193325.db2.gz UZHNMBFNRRQWIA-NRFANRHFSA-N 1 0 452.555 2.401 1 0 JEAFRO CN(C(=O)[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc21)C1CC[NH+](C)CC1 ZINC000049036947 563199060 /nfs/dbraw/zinc/19/90/60/563199060.db2.gz SWMSBVBSLRZXPX-HXUWFJFHSA-N 1 0 471.579 2.303 1 0 JEAFRO CCCCOC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000058568925 563207494 /nfs/dbraw/zinc/20/74/94/563207494.db2.gz SZVVWSBUUWUBIC-JPKMFVSCSA-N 1 0 496.604 2.341 1 0 JEAFRO CCc1nc2ccc(C(=O)NCCN3CCOCC3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061904658 563210216 /nfs/dbraw/zinc/21/02/16/563210216.db2.gz BORUJTKYNZXDIM-UHFFFAOYSA-N 1 0 458.651 2.373 3 0 JEAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)s3)C2=O)c1 ZINC000003828592 562929474 /nfs/dbraw/zinc/92/94/74/562929474.db2.gz UOAUNXSBPSBSQS-KRWDZBQOSA-N 1 0 455.565 2.174 1 0 JEAFRO C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(N3CC[NH+](C)CC3)cn2)C[C@@H](C)[NH2+]1 ZINC000005742217 562934811 /nfs/dbraw/zinc/93/48/11/562934811.db2.gz YBKKWAYASIEQIJ-IAGOWNOFSA-N 1 0 494.571 2.161 1 0 JEAFRO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000008662088 562948727 /nfs/dbraw/zinc/94/87/27/562948727.db2.gz UGRNKHMKAVNUGH-KRWDZBQOSA-N 1 0 460.600 2.307 1 0 JEAFRO C[C@@H]1CCCC[N@@H+]1CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009838311 562956936 /nfs/dbraw/zinc/95/69/36/562956936.db2.gz RCLQOLQTBKQAPR-HZPDHXFCSA-N 1 0 451.618 2.083 3 0 JEAFRO COC(=O)/C(=C/c1cccc(C(N)=[NH2+])c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1 ZINC000013442368 562963591 /nfs/dbraw/zinc/96/35/91/562963591.db2.gz JEKHBKFOVQCPRN-XSFVSMFZSA-N 1 0 478.530 2.480 1 0 JEAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+][C@H](C)CO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013473805 562966378 /nfs/dbraw/zinc/96/63/78/562966378.db2.gz YXVXZKZCRFVQOJ-DXKAIYLCSA-N 1 0 457.479 2.084 1 0 JEAFRO NC(=[NH2+])N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccccc3)n[nH]2)CC1)C1CCCCC1 ZINC000013579771 562975685 /nfs/dbraw/zinc/97/56/85/562975685.db2.gz FZWVIIDKIBNWGP-HSZRJFAPSA-N 1 0 465.602 2.331 1 0 JEAFRO CN1C(=O)N(C)C(=O)C2(CC=C3[C@H](CC[C@H]4Cc5c(cnn5-c5cc[nH+]cc5)C[C@]34C)O2)C1=O ZINC000013651630 562981687 /nfs/dbraw/zinc/98/16/87/562981687.db2.gz RYKGTJDLDTVLIU-YFBXQHAESA-N 1 0 461.522 2.287 1 0 JEAFRO COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4cc(C(N)=[NH2+])ccc4N)C3=O)cc2c1 ZINC000013800311 562993849 /nfs/dbraw/zinc/99/38/49/562993849.db2.gz YKNCZPHUMLXMOB-QFIPXVFZSA-N 1 0 481.578 2.136 1 0 JEAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(C(F)(F)F)O2 ZINC000014966329 563009219 /nfs/dbraw/zinc/00/92/19/563009219.db2.gz XHILZVTVIKVPKW-IBGZPJMESA-N 1 0 452.437 2.053 1 0 JEAFRO COCCn1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000022799172 563017210 /nfs/dbraw/zinc/01/72/10/563017210.db2.gz WOMCUJJWBJLAFP-HSZRJFAPSA-N 1 0 481.601 2.209 3 0 JEAFRO CCCOc1ccc(S(=O)(=O)N2CC[C@@H]([NH+](C)C)C2)cc1-c1nc2c3c[nH]nc3ncc2c(=O)[nH]1 ZINC000026497546 563028827 /nfs/dbraw/zinc/02/88/27/563028827.db2.gz GUUBRMAEIBKHHA-CQSZACIVSA-N 1 0 497.581 2.387 1 0 JEAFRO CN(C(=O)Cc1ccccc1N(S(C)(=O)=O)S(C)(=O)=O)[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000026568815 563029827 /nfs/dbraw/zinc/02/98/27/563029827.db2.gz SSUBKNVHHUYDIV-JOCHJYFZSA-N 1 0 493.651 2.250 1 0 JEAFRO CNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1 ZINC000026836793 563036643 /nfs/dbraw/zinc/03/66/43/563036643.db2.gz GAOIKELCZZPSSG-QFIPXVFZSA-N 1 0 469.567 2.499 1 0 JEAFRO C[C@H]1CC(=O)NN=C1c1ccc(NC(=O)CC[NH2+]C[C@H](O)COc2cccc3[nH]ccc32)cc1 ZINC000027105349 563040207 /nfs/dbraw/zinc/04/02/07/563040207.db2.gz RIPLDNAJHPDOSO-LPHOPBHVSA-N 1 0 463.538 2.386 1 0 JEAFRO C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CC[NH2+]C[C@@H](O)COc2cccc3[nH]ccc32)cc1 ZINC000027105339 563040254 /nfs/dbraw/zinc/04/02/54/563040254.db2.gz RIPLDNAJHPDOSO-VQIMIIECSA-N 1 0 463.538 2.386 1 0 JEAFRO COc1ccc(S(=O)(=O)N2CCc3ccc(I)cc32)cc1N1CC[NH2+]CC1 ZINC000027649036 563048514 /nfs/dbraw/zinc/04/85/14/563048514.db2.gz JZKXKHVOIUMWCS-UHFFFAOYSA-N 1 0 499.374 2.461 1 0 JEAFRO NC(=[NH2+])c1cccc(-n2nncc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000027715852 563050018 /nfs/dbraw/zinc/05/00/18/563050018.db2.gz BWSHEIOUBFDLNO-UHFFFAOYSA-N 1 0 461.507 2.118 1 0 JEAFRO CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccccc1)OCCO3 ZINC000027769094 563051731 /nfs/dbraw/zinc/05/17/31/563051731.db2.gz KFDRYMKNYWBGSS-NDEPHWFRSA-N 1 0 498.515 2.187 1 0 JEAFRO COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H]([NH3+])CC(C)C)c2=O)c1F ZINC000028117002 563056630 /nfs/dbraw/zinc/05/66/30/563056630.db2.gz WWLQZJAWSMSPKG-AWEZNQCLSA-N 1 0 478.471 2.009 1 0 JEAFRO O=C(OC[C@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O)[C@@H]1CCC[NH2+]1 ZINC000028120232 563056804 /nfs/dbraw/zinc/05/68/04/563056804.db2.gz JAMOJPAGZNMVBP-BGJHODNPSA-N 1 0 495.157 2.020 1 0 JEAFRO COC(=O)Cc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)C[C@@H]([NH3+])Cc2ccccc2F)cc1 ZINC000028390322 563063470 /nfs/dbraw/zinc/06/34/70/563063470.db2.gz FZCVYOKVSXZELZ-FPOVZHCZSA-N 1 0 473.570 2.019 1 0 JEAFRO CC(C)(C)c1nc(N2CC[NH+](CCCCn3cc(F)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1 ZINC000028567852 563069835 /nfs/dbraw/zinc/06/98/35/563069835.db2.gz IVJLEPPEOLFVAV-UHFFFAOYSA-N 1 0 472.487 2.384 1 0 JEAFRO COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)ccc2c1=O ZINC000028642063 563072800 /nfs/dbraw/zinc/07/28/00/563072800.db2.gz JZSPMDXPBJZYLT-KRWDZBQOSA-N 1 0 450.539 2.351 1 0 JEAFRO COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCC[N@@H+]4CCCC[C@@H]4C)ccc3c2=O)c1 ZINC000028642237 563072882 /nfs/dbraw/zinc/07/28/82/563072882.db2.gz FQHSEOJKUMNMPY-KRWDZBQOSA-N 1 0 450.539 2.351 1 0 JEAFRO CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000028652706 563074094 /nfs/dbraw/zinc/07/40/94/563074094.db2.gz VHRSVIKOXXTNHV-UHFFFAOYSA-N 1 0 474.993 2.088 1 0 JEAFRO C[NH+](C)CCCNNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1 ZINC000028703863 563075197 /nfs/dbraw/zinc/07/51/97/563075197.db2.gz CVJJJUPEAZNFFZ-UHFFFAOYSA-N 1 0 467.595 2.436 1 0 JEAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(n3)NC(=O)CO5)C4)c2n1 ZINC000028817444 563079787 /nfs/dbraw/zinc/07/97/87/563079787.db2.gz JEPFMFLBIXFTTK-OAHLLOKOSA-N 1 0 457.494 2.197 1 0 JEAFRO C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCC[NH+](C)C)cs4)cc3c21 ZINC000028902349 563086179 /nfs/dbraw/zinc/08/61/79/563086179.db2.gz AKSNBQWMYMAEMU-LBPRGKRZSA-N 1 0 454.556 2.405 1 0 JEAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cc5nccnc5cn4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950340 563087031 /nfs/dbraw/zinc/08/70/31/563087031.db2.gz PBAMQOGRZCXSFW-YOSAUDMPSA-N 1 0 472.593 2.417 1 0 JEAFRO CN(C)C(=O)C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000028967868 563089554 /nfs/dbraw/zinc/08/95/54/563089554.db2.gz LHEYUZBDQIKKNB-ABAIWWIYSA-N 1 0 492.424 2.036 1 0 JEAFRO COc1ccc(C[N@@H+]2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1 ZINC000029125692 563094943 /nfs/dbraw/zinc/09/49/43/563094943.db2.gz VMFLXCOSNOBSCD-MRXNPFEDSA-N 1 0 450.461 2.417 1 0 JEAFRO CN1CCc2nc(C(=O)N[C@@H]3CC[NH2+]C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128593 563096294 /nfs/dbraw/zinc/09/62/94/563096294.db2.gz IXZPJIUGSCCDCQ-QAPCUYQASA-N 1 0 473.002 2.156 1 0 JEAFRO COc1ccccc1N1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)[NH3+])CC1 ZINC000029225914 563098930 /nfs/dbraw/zinc/09/89/30/563098930.db2.gz BYAQHSTWVOFVBD-OAQYLSRUSA-N 1 0 463.582 2.290 1 0 JEAFRO [NH3+]Cc1cccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C[C@H]2C[NH3+])c1 ZINC000034073107 563111994 /nfs/dbraw/zinc/11/19/94/563111994.db2.gz SDKPZDPPXDREME-QAPCUYQASA-N 1 0 451.502 2.206 1 0 JEAFRO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(OC)c1)N(C)[C@@H]2c1cccc(OC)c1 ZINC000034210921 563112611 /nfs/dbraw/zinc/11/26/11/563112611.db2.gz BMNZJVKVPUWYSH-STPMEKMUSA-N 1 0 496.560 2.265 1 0 JEAFRO NC(=[NH2+])c1sc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])cc1Cl ZINC000036107694 563122326 /nfs/dbraw/zinc/12/23/26/563122326.db2.gz CGMCMYXCHRCEHQ-SJORKVTESA-N 1 0 496.033 2.082 1 0 JEAFRO COc1ccccc1N1CC[NH+](CCCCN2C(=O)C[C@H](NC(=O)C3CCCC3)C2=O)CC1 ZINC000036187826 563123930 /nfs/dbraw/zinc/12/39/30/563123930.db2.gz DJFTUKCLDFIJPC-FQEVSTJZSA-N 1 0 456.587 2.031 1 0 JEAFRO COC(=O)[C@@]12CCC[N@@H+]1[C@H](c1ccc(-c3ccc4c(c3)OCO4)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386500 563128789 /nfs/dbraw/zinc/12/87/89/563128789.db2.gz YVXHXGRDLDCIQE-IFOBJOEFSA-N 1 0 478.501 2.384 3 0 JEAFRO COC[C@@H](C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(N)=[NH2+])cc1)CC2(C)C ZINC000036412556 563129948 /nfs/dbraw/zinc/12/99/48/563129948.db2.gz HDKGLUNOJUAXSC-DOMZBBRYSA-N 1 0 460.966 2.166 1 0 JEAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4cccnc43)[C@H]21)C(C)(C)C ZINC000040379699 563137332 /nfs/dbraw/zinc/13/73/32/563137332.db2.gz DBSBFQYSCGHURJ-GHRKFHRNSA-N 1 0 479.625 2.483 1 0 JEAFRO COC(=O)c1ccc(CNC(=O)[C@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000040862734 563150419 /nfs/dbraw/zinc/15/04/19/563150419.db2.gz AGRHCCRSRDVESR-OXQOHEQNSA-N 1 0 476.455 2.054 1 0 JEAFRO CO[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CC[N@H+](C)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000045253104 563181991 /nfs/dbraw/zinc/18/19/91/563181991.db2.gz DSIZXWXUMBOCLV-LOPUGNNTSA-N 1 0 463.958 2.140 1 0 JEAFRO Nc1cccc(OCCC[NH+]2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000045285931 563183889 /nfs/dbraw/zinc/18/38/89/563183889.db2.gz RPFMWPCKOQZLEG-XMMPIXPASA-N 1 0 472.540 2.113 1 0 JEAFRO COc1cc(Cc2cnc(N)nc2N)cc(OCCCN2C(=O)c3ccccc3C2=O)c1OC ZINC000045302260 563186134 /nfs/dbraw/zinc/18/61/34/563186134.db2.gz XTPGINJOQQBSFQ-UHFFFAOYSA-N 1 0 463.494 2.314 1 0 JEAFRO COc1nc2c(cc1F)nccc2N1CCN(CC[NH2+]Cc2ccc3c(n2)NC(=O)CS3)CC1 ZINC000045335370 563190046 /nfs/dbraw/zinc/19/00/46/563190046.db2.gz JQNDORQAKYWGGT-UHFFFAOYSA-N 1 0 483.573 2.129 1 0 JEAFRO Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(C(=O)N2CCN(C(=O)C3([NH2+]CC4CC4)CCC3)CC2)c1 ZINC000045365729 563192955 /nfs/dbraw/zinc/19/29/55/563192955.db2.gz FEUHRBBJDRJRJT-UHFFFAOYSA-N 1 0 495.599 2.323 1 0 JEAFRO