smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2nc(C[S@](=O)CC(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)c(C)o2)cc1OC ZINC000012469911 523216107 /nfs/dbraw/zinc/21/61/07/523216107.db2.gz ACHKTXISANCDGT-HLIGVVEJSA-N 1 0 491.654 3.400 1 0 JGAFRO COc1ccc2cc1-c1cc(ccc1OC)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]3CCC[C@@H](C[C@H](O)CC2)[N@@H+]13 ZINC000095913408 560056828 /nfs/dbraw/zinc/05/68/28/560056828.db2.gz NHAMBFHTELHJSW-UXHWHIFSSA-N 1 0 453.579 3.458 1 0 biogenic,in-vitro JGAFRO CC[NH2+]CCOc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O ZINC000085596668 560063340 /nfs/dbraw/zinc/06/33/40/560063340.db2.gz FTURYSMWOFDXKT-ZJOUEHCJSA-N 1 0 461.555 3.317 1 0 biogenic,in-vitro JGAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc3O2)CC1 ZINC000001539453 562920818 /nfs/dbraw/zinc/92/08/18/562920818.db2.gz GKDDEWIPWZXMHC-HSZRJFAPSA-N 1 0 474.605 3.319 1 0 JGAFRO O=C(NC[C@@H](O)C[NH+]1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 ZINC000003816882 562928989 /nfs/dbraw/zinc/92/89/89/562928989.db2.gz YSQQOGOBORIIMG-OAHLLOKOSA-N 1 0 490.387 3.469 1 0 JGAFRO CCOc1ccccc1N1CCN(Cc2nc3c(cccc3C(=O)N[C@@H]3C[NH+]4CCC3CC4)[nH]2)CC1 ZINC000003818820 562929103 /nfs/dbraw/zinc/92/91/03/562929103.db2.gz LOHJOUOXKPJULH-HSZRJFAPSA-N 1 0 488.636 3.108 1 0 JGAFRO CC[NH+](CC)CCN1c2cc(C(N)=O)cc(C(F)(F)F)c2[C@](O)(c2ccccc2Cl)C1=O ZINC000003973476 562931324 /nfs/dbraw/zinc/93/13/24/562931324.db2.gz YSSPGXCFFITNCE-OAQYLSRUSA-N 1 0 469.891 3.382 1 0 in-vitro JGAFRO CC[N@@H+]1CCC[C@@H]1Cn1c2nc(C)nc(N(CCOC)CCOC)c2nc1-c1ccccc1 ZINC000008017564 562938470 /nfs/dbraw/zinc/93/84/70/562938470.db2.gz CDJHGTSUBMACEA-OAQYLSRUSA-N 1 0 452.603 3.385 1 0 JGAFRO Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCC[N@H+]3CCCC[C@H]3C)cc1CC2 ZINC000009441744 562956209 /nfs/dbraw/zinc/95/62/09/562956209.db2.gz QAYJVAKNRUACCA-GOSISDBHSA-N 1 0 467.614 3.167 3 0 JGAFRO CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cc[nH+]c5ccccc54)CC3)c(F)c2)C(=O)O1 ZINC000011525354 562957326 /nfs/dbraw/zinc/95/73/26/562957326.db2.gz RDYXBZLKXFKLMF-IBGZPJMESA-N 1 0 463.513 3.162 1 0 JGAFRO COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccc(C)o4)n[nH]2)CCO3)CC1 ZINC000011970901 562958049 /nfs/dbraw/zinc/95/80/49/562958049.db2.gz IAYPPUJGOOQNRU-UHFFFAOYSA-N 1 0 478.549 3.398 1 0 JGAFRO COc1cccc(CN2C(=O)N[C@@](C)(C3CC[NH+](Cc4cccc(O)c4)CC3)C2=O)c1OC ZINC000011996028 562958367 /nfs/dbraw/zinc/95/83/67/562958367.db2.gz SNFMUFCJXKQHBU-VWLOTQADSA-N 1 0 453.539 3.132 1 0 JGAFRO Oc1ccc(CCNc2nc(NCCCc3ccc(Cl)cc3)nc(N3CC[NH2+]CC3)n2)cc1 ZINC000013492562 562969772 /nfs/dbraw/zinc/96/97/72/562969772.db2.gz AEXKCVYSHOYUNV-UHFFFAOYSA-N 1 0 468.005 3.340 1 0 JGAFRO CN1CCN(c2nc(NCCCc3ccccc3)[nH+]c(N[C@@H]3CCc4cc(O)ccc4C3)n2)CC1 ZINC000013492553 562969777 /nfs/dbraw/zinc/96/97/77/562969777.db2.gz KBOJOJGGAJJXER-HSZRJFAPSA-N 1 0 473.625 3.343 1 0 JGAFRO COc1ccccc1N1CC[NH+](CCCNC(=O)c2ccccc2I)CC1 ZINC000013526202 562971534 /nfs/dbraw/zinc/97/15/34/562971534.db2.gz XSIRCQCMKMOVGP-UHFFFAOYSA-N 1 0 479.362 3.242 1 0 JGAFRO CC(C)N(C)c1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000013526943 562971594 /nfs/dbraw/zinc/97/15/94/562971594.db2.gz QQECRYRPSMHCPW-UHFFFAOYSA-N 1 0 466.973 3.009 1 0 JGAFRO COc1ccc(C[C@H]2CN3C(=[NH+]C[C@H]3C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1 ZINC000013545657 562973183 /nfs/dbraw/zinc/97/31/83/562973183.db2.gz QKRDTRHILBXPIM-XLIONFOSSA-N 1 0 485.426 3.483 3 0 JGAFRO Cc1ccc(C(N)=O)cc1Nc1nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(N2CCC[NH2+]CC2)n1 ZINC000013586058 562976483 /nfs/dbraw/zinc/97/64/83/562976483.db2.gz QRIGWYBVQZFDTK-UFYCRDLUSA-N 1 0 478.645 3.306 1 0 JGAFRO [NH3+]Cc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(Cc4ccccc4)cc3)C2=O)c1 ZINC000013588677 562977727 /nfs/dbraw/zinc/97/77/27/562977727.db2.gz YKEFXOUCALTBMO-AREMUKBSSA-N 1 0 484.600 3.486 1 0 JGAFRO O[C@H]1Cc2ccccc2[C@@H]1NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013802561 562994487 /nfs/dbraw/zinc/99/44/87/562994487.db2.gz WAFWIRIIXUFABJ-SVBPBHIXSA-N 1 0 456.594 3.394 1 0 JGAFRO C[NH+](C)CCc1c[nH]c2ccc(Cc3nc(Cc4ccc(NS(C)(=O)=O)cc4)no3)cc12 ZINC000013827487 562998627 /nfs/dbraw/zinc/99/86/27/562998627.db2.gz RLRTXTNPUBQHCW-UHFFFAOYSA-N 1 0 453.568 3.208 1 0 JGAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCC[NH+](C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013827881 562998851 /nfs/dbraw/zinc/99/88/51/562998851.db2.gz PSECNRFMEKUOMX-DTFUAAJASA-N 1 0 469.534 3.498 1 0 JGAFRO [NH3+]CCCOCCCCOCCCNC(=O)[C@H](Cc1cccc(O)c1)NC(=O)CC1CCCCC1 ZINC000013835268 563001338 /nfs/dbraw/zinc/00/13/38/563001338.db2.gz ZXLAKBHOHFJPCN-VWLOTQADSA-N 1 0 491.673 3.058 1 0 JGAFRO Cc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccnc4ccccc24)CC3)c(C)c1 ZINC000019839114 563015270 /nfs/dbraw/zinc/01/52/70/563015270.db2.gz JKDYGEVHKOGPPS-UHFFFAOYSA-N 1 0 454.578 3.474 1 0 JGAFRO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](CC4=Cc5ccccc5C4)CC3)[C@@H]1CO2 ZINC000022930632 563018239 /nfs/dbraw/zinc/01/82/39/563018239.db2.gz AQDOXXILINNVJB-NVQXNPDNSA-N 1 0 461.562 3.073 1 0 JGAFRO O[C@@H](Cn1cnc2c1ncnc2-n1cccc1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022937576 563019080 /nfs/dbraw/zinc/01/90/80/563019080.db2.gz CABZRBMJPGFLDK-RUZDIDTESA-N 1 0 493.615 3.385 1 0 JGAFRO CC[NH+](CC)CCNC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2)ccc1OC(C)=O ZINC000026013060 563021783 /nfs/dbraw/zinc/02/17/83/563021783.db2.gz BBBKNPJPOCDVEG-UHFFFAOYSA-N 1 0 461.946 3.354 1 0 JGAFRO COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4c[n+](C(F)(F)F)ccn4)n3)cc2)cc1 ZINC000026377577 563026398 /nfs/dbraw/zinc/02/63/98/563026398.db2.gz TTWODKNGFIYTSD-UHFFFAOYSA-N 1 0 491.475 3.090 1 0 JGAFRO COc1ccc([S@](=O)c2ccc([C@H](C(N)=O)N3CC[NH+](C4CCCCC4)CC3)cc2)cc1 ZINC000026380087 563026648 /nfs/dbraw/zinc/02/66/48/563026648.db2.gz JDMLRAOKSMUFSO-QNLPTKCRSA-N 1 0 455.624 3.339 1 0 JGAFRO CCOC(=O)C[C@@H](NC(=O)CCC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1cnc2ccccc2c1 ZINC000026481951 563028276 /nfs/dbraw/zinc/02/82/76/563028276.db2.gz RXOKTGVCZQPCRN-OAQYLSRUSA-N 1 0 461.522 3.048 1 0 JGAFRO COc1cccc([C@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1 ZINC000026821127 563035586 /nfs/dbraw/zinc/03/55/86/563035586.db2.gz HISLBQUHLBEWBG-XUZZJYLKSA-N 1 0 456.564 3.379 1 0 JGAFRO COc1cc2c(cc1OC)CN(C(=O)CC[NH+]1CCC(COc3ccc4c(c3)OCO4)CC1)CC2 ZINC000026823303 563035831 /nfs/dbraw/zinc/03/58/31/563035831.db2.gz YORLCQGNUISRIP-UHFFFAOYSA-N 1 0 482.577 3.498 1 0 JGAFRO COc1cc2c(cc1OC)CN(C(=O)CC[N@@H+]1CCC[C@@H](COc3ccc4c(c3)OCO4)C1)CC2 ZINC000026825339 563035960 /nfs/dbraw/zinc/03/59/60/563035960.db2.gz VHBVBBDPSPCGOX-LJQANCHMSA-N 1 0 482.577 3.498 1 0 JGAFRO COC(=O)c1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1 ZINC000026827622 563036026 /nfs/dbraw/zinc/03/60/26/563036026.db2.gz LSHFXHJUWNRXDE-QPPBQGQZSA-N 1 0 484.574 3.157 1 0 JGAFRO COc1cc2c(cc1OC)CN(C(=O)CC[N@@H+]1CCC[C@@H](Oc3ccc4c(c3)OCO4)C1)CC2 ZINC000026829566 563036150 /nfs/dbraw/zinc/03/61/50/563036150.db2.gz MODBUKOBPMZQSG-OAQYLSRUSA-N 1 0 468.550 3.251 1 0 JGAFRO NC(=[NH2+])c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1 ZINC000026942040 563037754 /nfs/dbraw/zinc/03/77/54/563037754.db2.gz VIQGIWIWABCQHU-XMMPIXPASA-N 1 0 478.618 3.416 1 0 JGAFRO COc1ccc(S(=O)(=O)N2CCCc3ccc(Br)cc32)cc1N1CC[NH2+]CC1 ZINC000027640021 563048028 /nfs/dbraw/zinc/04/80/28/563048028.db2.gz GDNODJNFBZGUGE-UHFFFAOYSA-N 1 0 466.401 3.009 1 0 JGAFRO COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](OCC[NH+](C)C)[C@H]1COC(=O)[C@@H]1C2)OCO3 ZINC000027652800 563048821 /nfs/dbraw/zinc/04/88/21/563048821.db2.gz DJKCTAXKLYEFJP-STSQHVNTSA-N 1 0 485.533 3.073 1 0 JGAFRO C[N@@H+]1CCC[C@@H](NC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027996542 563054225 /nfs/dbraw/zinc/05/42/25/563054225.db2.gz ODSKKJCPOZPDDF-ZJSXRUAMSA-N 1 0 454.018 3.344 1 0 JGAFRO COc1cccc(-c2c3n(c(=O)n(C[C@@H]([NH3+])c4ccccc4)c2=O)[C@H](c2ccccc2)CO3)c1 ZINC000028136540 563057609 /nfs/dbraw/zinc/05/76/09/563057609.db2.gz AFMDTFNICURUOZ-PKTZIBPZSA-N 1 0 455.514 3.367 1 0 JGAFRO CC(C)([NH3+])C(=O)N[C@H](CCC1CCCCC1)C(=O)N1CCC2(C[S@](=O)c3ccccc32)CC1 ZINC000028254636 563059132 /nfs/dbraw/zinc/05/91/32/563059132.db2.gz WYTAVJVHWGEFBI-GSTQUKTASA-N 1 0 473.683 3.251 1 0 JGAFRO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(N3CCCCC3)o1)C2 ZINC000028261846 563059450 /nfs/dbraw/zinc/05/94/50/563059450.db2.gz ABRPJZJYLLXGAB-MWZBAZNMSA-N 1 0 490.604 3.456 1 0 JGAFRO C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1 ZINC000028565937 563069459 /nfs/dbraw/zinc/06/94/59/563069459.db2.gz SUNFDEDXSUIBJX-KRWDZBQOSA-N 1 0 463.413 3.386 1 0 JGAFRO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@H]1COCN1C(=O)OCc1ccccc1 ZINC000028569189 563070279 /nfs/dbraw/zinc/07/02/79/563070279.db2.gz QUXMHGWVQZPUGP-RUZDIDTESA-N 1 0 477.605 3.468 1 0 JGAFRO Cc1ccc(C(=O)NC(C)C)cc1Nc1nc(N[C@H]2CC[NH2+]C2)nc(N(C)CC(C)(C)C)n1 ZINC000028636678 563071904 /nfs/dbraw/zinc/07/19/04/563071904.db2.gz WYTSROGBKFLLGN-SFHVURJKSA-N 1 0 454.623 3.318 1 0 JGAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)NCCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O ZINC000028825457 563082156 /nfs/dbraw/zinc/08/21/56/563082156.db2.gz WWIITMRTVKXCDD-DEOSSOPVSA-N 1 0 476.621 3.195 1 0 JGAFRO O=C(N[C@@H](C(=O)N1CCC(C[NH+]2CCC(O)CC2)CC1)c1ccccc1)c1ccc2cc[nH]c2c1 ZINC000028957266 563088409 /nfs/dbraw/zinc/08/84/09/563088409.db2.gz YTSSTGPHRMFMRV-AREMUKBSSA-N 1 0 474.605 3.334 1 0 JGAFRO COc1cc2c(cc1N1C[C@@H](C)[NH2+][C@@H](C)C1)N(S(=O)(=O)CCc1ccccc1Cl)CC2 ZINC000028960721 563088923 /nfs/dbraw/zinc/08/89/23/563088923.db2.gz RRTGMFSZMLOILH-CALCHBBNSA-N 1 0 464.031 3.470 1 0 JGAFRO CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C[n+]1cccc(C)c1 ZINC000029127023 563095383 /nfs/dbraw/zinc/09/53/83/563095383.db2.gz HRRXCEHJVRCYIT-LJAQVGFWSA-N 1 0 482.560 3.422 1 0 JGAFRO O=C([O-])[C@H](Cc1ccccn1)[NH+]1CCC(C[NH+]2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1 ZINC000029133449 563097575 /nfs/dbraw/zinc/09/75/75/563097575.db2.gz LGUSEFKPYITVRM-VWLOTQADSA-N 1 0 488.028 3.478 1 0 JGAFRO COc1ccc(CC[N@H+](C)CCCN2CCc3ccc(OC)c(OC)c3CC2=O)cc1OC ZINC000029314181 563099871 /nfs/dbraw/zinc/09/98/71/563099871.db2.gz HODDNGGJDAUBQL-UHFFFAOYSA-N 1 0 456.583 3.213 1 0 JGAFRO COc1cc(OC)c(CC[N@H+](C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)c(OC)c1 ZINC000029315661 563099976 /nfs/dbraw/zinc/09/99/76/563099976.db2.gz IDQOYZMMNHQNRT-UHFFFAOYSA-N 1 0 486.609 3.221 1 0 JGAFRO COc1ccc(NCC[N@H+](C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029317741 563100072 /nfs/dbraw/zinc/10/00/72/563100072.db2.gz PJZBMHVEIOMWID-UHFFFAOYSA-N 1 0 471.598 3.082 1 0 JGAFRO CC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)C[NH2+]C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000034773954 563114991 /nfs/dbraw/zinc/11/49/91/563114991.db2.gz RKWKLTLIBREDHD-DEOSSOPVSA-N 1 0 461.990 3.388 1 0 in-man JGAFRO CCOc1ccc(CC[NH2+]CCCSCC[NH2+]C[C@H](O)c2ccc([O-])c3[nH]c(=O)sc32)cc1 ZINC000034946177 563117519 /nfs/dbraw/zinc/11/75/19/563117519.db2.gz LWKNIOKRJFVQBE-NRFANRHFSA-N 1 0 491.679 3.273 1 0 JGAFRO Cc1ccc(O)cc1Nc1cc(NCCCN2CC[NH2+]CC2)nc(-n2cnc3ccccc32)n1 ZINC000036187679 563123964 /nfs/dbraw/zinc/12/39/64/563123964.db2.gz JEMXTCIGNVLCJQ-UHFFFAOYSA-N 1 0 458.570 3.280 1 0 JGAFRO CCC1(CC)C[C@@H](C(=O)NCc2ccc(C(N)=[NH2+])cc2)n2c1c(Cl)nc(NC1CCC1)c2=O ZINC000036413213 563130028 /nfs/dbraw/zinc/13/00/28/563130028.db2.gz PSBXYQNRXKCBMB-KRWDZBQOSA-N 1 0 471.005 3.464 1 0 in-vitro JGAFRO Cc1ccc(S(=O)(=O)N[C@H]2C[NH2+]C[C@@H](C(=O)NCC3c4ccccc4Oc4ccccc43)C2)cc1 ZINC000036520222 563130762 /nfs/dbraw/zinc/13/07/62/563130762.db2.gz SOEKUZSTSXYGKH-VQTJNVASSA-N 1 0 491.613 3.305 1 0 in-vitro JGAFRO COc1ccc2ncc(F)c(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000038517882 563134975 /nfs/dbraw/zinc/13/49/75/563134975.db2.gz NYZLMSOMDMODPY-UHFFFAOYSA-N 1 0 452.530 3.345 1 0 JGAFRO COc1cc(Nc2nc(NCC(C)(C)[NH3+])n3cc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1 ZINC000038911293 563135734 /nfs/dbraw/zinc/13/57/34/563135734.db2.gz VTOIZTHVLKSUOX-UHFFFAOYSA-N 1 0 475.553 3.405 1 0 JGAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)C(c1ccccc1)c1ccccc1)C(C)(C)C ZINC000040379818 563137421 /nfs/dbraw/zinc/13/74/21/563137421.db2.gz PUCIIZPAQVRBTQ-GRYUFTJMSA-N 1 0 492.664 3.065 1 0 JGAFRO CC[C@H]([NH2+]C)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N(c3ccccc3)c3ccccc3)N2C1=O ZINC000040380762 563137668 /nfs/dbraw/zinc/13/76/68/563137668.db2.gz MIWHOUGMEANWCH-ZJZGAYNASA-N 1 0 462.594 3.378 1 0 in-vivo JGAFRO COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@@H]([NH3+])CCSC)C2(C)C)c1 ZINC000040421494 563141527 /nfs/dbraw/zinc/14/15/27/563141527.db2.gz FKPNICCVGFGENE-PXNSSMCTSA-N 1 0 487.670 3.311 1 0 JGAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)[C@H]3Sc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040424602 563142812 /nfs/dbraw/zinc/14/28/12/563142812.db2.gz ASDTZHOGJXDOAQ-PKTZIBPZSA-N 1 0 466.607 3.317 1 0 JGAFRO COc1ccccc1N1CC[NH+]([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4S[C@@H]3C2=O)CC1 ZINC000040424444 563142884 /nfs/dbraw/zinc/14/28/84/563142884.db2.gz NZIVADKFVXKLKM-ZQMYSKGWSA-N 1 0 466.607 3.363 1 0 JGAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)[C@@H]3Sc4ccccc4[C@H]3N(C)C2=O)CC1 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NLJQXGSVYYFGHX-QORCZRPOSA-N 1 0 490.648 3.309 1 0 JGAFRO CNC(=O)CN1Cc2ccccc2N(C2CC[NH+]([C@@H]3CC[C@@H]4CCCC[C@@H]4C3)CC2)S1(=O)=O ZINC000049031572 563197838 /nfs/dbraw/zinc/19/78/38/563197838.db2.gz XSGXITVXIZLDNN-MIZPHKNDSA-N 1 0 474.671 3.123 1 0 JGAFRO COc1cc(C)c(S(=O)(=O)N2C[C@@H](C(=O)N(C)C3CC[NH+](C)CC3)c3ccccc32)c(C)c1C ZINC000049785409 563203775 /nfs/dbraw/zinc/20/37/75/563203775.db2.gz CDODPCDVFQGXAS-JOCHJYFZSA-N 1 0 485.650 3.466 1 0 JGAFRO CN1CCN(CC(=O)N[C@@H]2CC3([NH+](C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058537917 563206924 /nfs/dbraw/zinc/20/69/24/563206924.db2.gz JMAOZDWVBBGYDL-YSPZNPPASA-N 1 0 460.666 3.400 1 0 JGAFRO CC(C)NC(=O)Cn1c(=O)c2cc(N3CCC[N@H+](C)CC3)cn2cc1-c1cccc(Cl)c1 ZINC000058575343 563207588 /nfs/dbraw/zinc/20/75/88/563207588.db2.gz VAPHXTXJSXNLMP-UHFFFAOYSA-N 1 0 455.990 3.088 1 0 JGAFRO CC(C)NC(=O)Cn1c(=O)c2cc(OC3CC[NH+](C)CC3)cn2cc1-c1cccc(Cl)c1 ZINC000058591193 563208141 /nfs/dbraw/zinc/20/81/41/563208141.db2.gz HLOGWDXTOBAMLM-UHFFFAOYSA-N 1 0 456.974 3.419 1 0 JGAFRO Cc1c(C)c(N2CC[NH+](CCCCc3nc4c(c(=O)n3N)CCCC4)CC2)nc2ccccc12 ZINC000059855354 563209278 /nfs/dbraw/zinc/20/92/78/563209278.db2.gz ZRMKLDGEAIPBEE-UHFFFAOYSA-N 1 0 460.626 3.146 1 0 JGAFRO COCCCn1cc(CN(C(=O)[C@H]2C[NH2+]C[C@@H](C(=O)NCC(C)C)C2)C2CC2)c2ccccc21 ZINC000060292697 563209445 /nfs/dbraw/zinc/20/94/45/563209445.db2.gz FMABHJCUGJUNBE-LEWJYISDSA-N 1 0 468.642 3.167 1 0 JGAFRO CCc1nc2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(CC)CC[NH+](C)C ZINC000061907432 563210629 /nfs/dbraw/zinc/21/06/29/563210629.db2.gz NIBFECUXYCATOJ-UHFFFAOYSA-N 1 0 453.587 3.102 3 0 JGAFRO CC[NH2+]C[C@@](O)(CCCCC[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](O)[C@H](C)[NH2+]2)C[C@H]1CCCO)CC(=O)[O-] ZINC000085488189 291495224 /nfs/dbraw/zinc/49/52/24/291495224.db2.gz WROIYCAGIQUBNC-FOTMUQFQSA-N 1 0 470.695 3.059 1 0 biogenic,in-vitro JGAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1ccc(F)cc1 ZINC000004118698 194379848 /nfs/dbraw/zinc/37/98/48/194379848.db2.gz CSYWLVQAURXLAK-TUACAJSNSA-N 1 0 453.558 3.353 1 0 JGAFRO COc1cc2c(cc1OC)[C@@H](C(=O)NCC[NH+](C)C)[C@H](c1ccc(SC)cc1)N(C)C2=O ZINC000008661283 523034868 /nfs/dbraw/zinc/03/48/68/523034868.db2.gz BROCBCAKVRHNNM-YADHBBJMSA-N 1 0 457.596 3.014 1 0 JGAFRO CCCCC[C@H](C[C@@H](OC(C)=O)[C@]1(Cc2ccc(O)c(OC)c2)CC[NH2+][C@H](O)C1)OC(C)=O ZINC000085596842 560063335 /nfs/dbraw/zinc/06/33/35/560063335.db2.gz PHNTUKRLIKEPIQ-HVHOJJEHSA-N 1 0 465.587 3.465 1 0 biogenic,in-vitro JGAFRO C[NH+](C)CCCNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000003619919 562927387 /nfs/dbraw/zinc/92/73/87/562927387.db2.gz KEJZKINWLDXIKJ-FQEVSTJZSA-N 1 0 481.778 3.368 3 0 JGAFRO CC[NH+]1CCN(c2ccc(-c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)cn2)CC1 ZINC000003828779 562929469 /nfs/dbraw/zinc/92/94/69/562929469.db2.gz WBZALEGENWZQHH-UHFFFAOYSA-N 1 0 450.543 3.450 1 0 JGAFRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(c2nnc(-n3cccc3)s2)C1 ZINC000006578002 562937930 /nfs/dbraw/zinc/93/79/30/562937930.db2.gz XUSUDJFSKNZGCV-FQEVSTJZSA-N 1 0 450.612 3.326 3 0 JGAFRO COc1ccc(OC[C@H](O)C[NH2+]C2CCN(C[C@@H](O)COc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000008616628 562948192 /nfs/dbraw/zinc/94/81/92/562948192.db2.gz GLLVCRZCJVHXEL-RTBURBONSA-N 1 0 499.435 3.236 1 0 JGAFRO COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1CC[NH+]1CCCC1 ZINC000009474839 562956285 /nfs/dbraw/zinc/95/62/85/562956285.db2.gz FPCZRPHKFDQQGD-UHFFFAOYSA-N 1 0 472.592 3.071 1 0 JGAFRO COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N(C)C[C@H]4CCC[N@H+](C)C4)c3C)ncc1CC2 ZINC000012132601 562959341 /nfs/dbraw/zinc/95/93/41/562959341.db2.gz TZFNWWIYOXYTTG-SFHVURJKSA-N 1 0 460.582 3.159 1 0 JGAFRO O=C(C[NH2+]Cc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 ZINC000013518527 562970595 /nfs/dbraw/zinc/97/05/95/562970595.db2.gz MVLSQEIQTWLALY-AREMUKBSSA-N 1 0 454.574 3.344 1 0 JGAFRO C[C@@H]1CCCN(C(=O)C(C)(C)c2ccc3c(c2)nc(Cc2ccc(C(N)=[NH2+])cc2)c(=O)n3C)C1 ZINC000013535254 562972709 /nfs/dbraw/zinc/97/27/09/562972709.db2.gz XKFOQXQRMWVYJC-QGZVFWFLSA-N 1 0 459.594 3.344 1 0 JGAFRO NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)c1 ZINC000013558698 562974367 /nfs/dbraw/zinc/97/43/67/562974367.db2.gz CCNMUIQVMINDIR-HSZRJFAPSA-N 1 0 475.980 3.444 1 0 JGAFRO O=C(c1cc2c(s1)C[NH2+]CC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000013584077 562976118 /nfs/dbraw/zinc/97/61/18/562976118.db2.gz SDCRNYDSRKACCK-UHFFFAOYSA-N 1 0 476.023 3.347 1 0 JGAFRO O=c1c(Br)cc2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n1C1CCCC1 ZINC000013641578 562980186 /nfs/dbraw/zinc/98/01/86/562980186.db2.gz DXTUPYQWVGUDMW-UHFFFAOYSA-N 1 0 470.375 3.217 1 0 JGAFRO CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC[NH2+]CC4)cn3)nc2n(C2CCCC2)c1=O ZINC000013641702 562980275 /nfs/dbraw/zinc/98/02/75/562980275.db2.gz ALEYUGRGWDAOKK-UHFFFAOYSA-N 1 0 461.570 3.356 1 0 JGAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])CN1Cc2ccccc2C[C@@H](NC(=O)Cc2ccccc2)C1=O ZINC000013644496 562980618 /nfs/dbraw/zinc/98/06/18/562980618.db2.gz QRIQVBATGIEMJM-RPLLCQBOSA-N 1 0 471.601 3.191 1 0 JGAFRO NC(=[NH2+])c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1 ZINC000013765428 562990551 /nfs/dbraw/zinc/99/05/51/562990551.db2.gz AVOGZFCXVGYVQZ-HSZRJFAPSA-N 1 0 464.591 3.026 1 0 JGAFRO COc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(c2ccccc2)c2ccccc2)cc(OC)c1 ZINC000013779046 562991306 /nfs/dbraw/zinc/99/13/06/562991306.db2.gz RZSDHOFWYJGFST-AHKZPQOWSA-N 1 0 487.600 3.470 1 0 JGAFRO COCC1=C(C(=O)NCCC[NH+]2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1 ZINC000013809185 562995654 /nfs/dbraw/zinc/99/56/54/562995654.db2.gz OFCHYNGUGWDBBL-XMMPIXPASA-N 1 0 499.562 3.000 1 0 JGAFRO Cc1cc(-c2ccccc2S(N)(=O)=O)ccc1NC(=O)Cc1c[nH]c2ccc(C(N)=[NH2+])cc12 ZINC000013835123 563001208 /nfs/dbraw/zinc/00/12/08/563001208.db2.gz DTKLHFBJFNIJDI-UHFFFAOYSA-N 1 0 461.547 3.256 1 0 JGAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cccc(Cl)c1)O2 ZINC000014966398 563009249 /nfs/dbraw/zinc/00/92/49/563009249.db2.gz GSVXELNDGOHLPO-RUZDIDTESA-N 1 0 494.983 3.301 1 0 JGAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccc(Cl)cc1)O2 ZINC000014966388 563009327 /nfs/dbraw/zinc/00/93/27/563009327.db2.gz HOBWYNFQYPRIDL-VWLOTQADSA-N 1 0 494.983 3.301 1 0 JGAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1cccc(Cl)c1)O2 ZINC000014966395 563009350 /nfs/dbraw/zinc/00/93/50/563009350.db2.gz GSVXELNDGOHLPO-VWLOTQADSA-N 1 0 494.983 3.301 1 0 JGAFRO COc1ccc(Nc2cc(C(=O)NCCCN3CC[NH+](C)CC3)c3ccccc3n2)cc1OC ZINC000020212179 563015901 /nfs/dbraw/zinc/01/59/01/563015901.db2.gz PIOISUZQKHFSOG-UHFFFAOYSA-N 1 0 463.582 3.363 3 0 JGAFRO Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCN3CC[NH+](C)CC3)nc21 ZINC000021289553 563016598 /nfs/dbraw/zinc/01/65/98/563016598.db2.gz NZUXTCRYWPXTJA-UHFFFAOYSA-N 1 0 461.397 3.352 1 0 JGAFRO Cc1c(OCCN2CC[NH+](Cc3ccccc3)CC2)ccc2c(=O)cc(N3CCOCC3)oc12 ZINC000022940600 563019611 /nfs/dbraw/zinc/01/96/11/563019611.db2.gz GHCYNOGKLWBPKM-UHFFFAOYSA-N 1 0 463.578 3.135 1 0 JGAFRO COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C(c1ccccc1)c1ccccc1 ZINC000025969434 563020686 /nfs/dbraw/zinc/02/06/86/563020686.db2.gz QMYNMXXHXAJNEI-WNCULLNHSA-N 1 0 487.600 3.470 1 0 JGAFRO COCc1[nH]c(-c2ccc(OC[C@@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)nc1C ZINC000026018609 563021850 /nfs/dbraw/zinc/02/18/50/563021850.db2.gz MUOQAUZJXIUBNA-FQEVSTJZSA-N 1 0 455.555 3.121 1 0 JGAFRO CCOCc1c[nH]c(-c2ccc(OC[C@@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)n1 ZINC000026015842 563021865 /nfs/dbraw/zinc/02/18/65/563021865.db2.gz XHJOOCZRTHBEQS-NRFANRHFSA-N 1 0 455.555 3.202 1 0 JGAFRO CC(C)c1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(N)nc3)cc2)cc1 ZINC000026167521 563023111 /nfs/dbraw/zinc/02/31/11/563023111.db2.gz RSGITHTZWHPLBS-QFIPXVFZSA-N 1 0 484.622 3.160 1 0 JGAFRO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2cccnc2)cc1)c1ccc(Cl)cc1 ZINC000026183492 563023947 /nfs/dbraw/zinc/02/39/47/563023947.db2.gz CNMFEYUJQSQUBJ-FQEVSTJZSA-N 1 0 461.971 3.108 1 0 JGAFRO COc1ccc([S@@](=O)c2ccc([C@H](C(N)=O)N3CC[NH+](C4CCCCC4)CC3)cc2)cc1 ZINC000026380084 563026632 /nfs/dbraw/zinc/02/66/32/563026632.db2.gz JDMLRAOKSMUFSO-GPNASLBKSA-N 1 0 455.624 3.339 1 0 JGAFRO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](CC4=Cc5ccccc5C4)CC3)[C@H]1CO2 ZINC000026655851 563032413 /nfs/dbraw/zinc/03/24/13/563032413.db2.gz AQDOXXILINNVJB-GJZUVCINSA-N 1 0 461.562 3.073 1 0 JGAFRO COc1ccc(S(=O)(=O)n2ccc3ccc(Br)cc32)cc1N1CC[NH2+]CC1 ZINC000026671525 563033290 /nfs/dbraw/zinc/03/32/90/563033290.db2.gz IAXDNLOYHAJESK-UHFFFAOYSA-N 1 0 450.358 3.059 1 0 JGAFRO COc1cccc([C@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1 ZINC000026821137 563035626 /nfs/dbraw/zinc/03/56/26/563035626.db2.gz HISLBQUHLBEWBG-URXFXBBRSA-N 1 0 456.564 3.379 1 0 JGAFRO COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1 ZINC000026825887 563035978 /nfs/dbraw/zinc/03/59/78/563035978.db2.gz VSZCPPJUXDZYLB-QPPBQGQZSA-N 1 0 456.564 3.379 1 0 JGAFRO CC(C)(C)OC(=O)NCC1(O)CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000027074492 563038943 /nfs/dbraw/zinc/03/89/43/563038943.db2.gz SUWITNHRFXJPIR-UHFFFAOYSA-N 1 0 454.575 3.033 1 0 JGAFRO COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CCCCC[NH3+] ZINC000027084879 563039157 /nfs/dbraw/zinc/03/91/57/563039157.db2.gz AZBMHHBAIYTBGT-AJHZIAPWSA-N 1 0 497.544 3.334 1 0 JGAFRO O[C@H]1Cc2ccccc2[C@H]1NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000027553313 563046206 /nfs/dbraw/zinc/04/62/06/563046206.db2.gz WAFWIRIIXUFABJ-RRPNLBNLSA-N 1 0 456.594 3.394 1 0 JGAFRO CCOC(=O)[C@@H](CCCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)[NH3+] ZINC000027850391 563051856 /nfs/dbraw/zinc/05/18/56/563051856.db2.gz QUYLXFWVJURBHP-DNQXCXABSA-N 1 0 492.620 3.003 1 0 JGAFRO C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C ZINC000028005658 563054451 /nfs/dbraw/zinc/05/44/51/563054451.db2.gz CTYGCVSPGNTSPX-GOTSBHOMSA-N 1 0 467.610 3.482 1 0 JGAFRO CCC(=O)N(c1ccccc1)C1(COC(=O)OC)CC[NH+](CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000028091643 563055688 /nfs/dbraw/zinc/05/56/88/563055688.db2.gz NDSYZFNUDZPTNM-UHFFFAOYSA-N 1 0 493.560 3.343 1 0 JGAFRO CCc1cc(NC(=O)N[C@@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000028128822 563057101 /nfs/dbraw/zinc/05/71/01/563057101.db2.gz MZJUTILHBTYUKN-OAQYLSRUSA-N 1 0 451.550 3.407 1 0 JGAFRO COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CC[N@H+](C)C4)C3)s2)cc1 ZINC000028459076 563064437 /nfs/dbraw/zinc/06/44/37/563064437.db2.gz XIIIEECJJAFWQT-MOPGFXCFSA-N 1 0 456.612 3.326 1 0 JGAFRO COc1ccc(NC[C@H]2CCOC2)c(C(=O)NC2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000028523676 563066854 /nfs/dbraw/zinc/06/68/54/563066854.db2.gz MZEFPTGQCBVZSL-LJQANCHMSA-N 1 0 467.566 3.267 1 0 JGAFRO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1Cl)c2=O ZINC000028640468 563072160 /nfs/dbraw/zinc/07/21/60/563072160.db2.gz WYMDNEGKUKIJMG-QGZVFWFLSA-N 1 0 468.985 3.386 1 0 JGAFRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028640737 563072302 /nfs/dbraw/zinc/07/23/02/563072302.db2.gz BTRRUKAWLHIOMQ-OAQYLSRUSA-N 1 0 466.557 3.262 1 0 JGAFRO Cc1ccc(O)c(Cn2c3cccc(C)c3nc2NC2CC[NH+](CCN3CCOCC3)CC2)n1 ZINC000028710368 563076186 /nfs/dbraw/zinc/07/61/86/563076186.db2.gz STHVWIUCKKLZOV-UHFFFAOYSA-N 1 0 464.614 3.011 1 0 JGAFRO COc1ccccc1N1CC[NH+](C[C@H](O)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1 ZINC000028711333 563076433 /nfs/dbraw/zinc/07/64/33/563076433.db2.gz YPXXSRYKHFAWBF-HSZRJFAPSA-N 1 0 460.578 3.060 1 0 JGAFRO COc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CC[N@H+](C)C5)C4)c(=O)c3s2)cc1 ZINC000028818542 563080164 /nfs/dbraw/zinc/08/01/64/563080164.db2.gz QPVYBOZGEGGSMQ-ROUUACIJSA-N 1 0 467.595 3.136 1 0 JGAFRO Cc1cc(COc2ccc(C(=O)N[C@@H]3C[NH2+]CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1 ZINC000028903246 563086425 /nfs/dbraw/zinc/08/64/25/563086425.db2.gz ONXPGSKZKJFIFD-RBBKRZOGSA-N 1 0 474.590 3.405 1 0 JGAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@H](Cc2ccc(F)cc2)c2ccc(O)cc2)ccc1O ZINC000028957975 563088579 /nfs/dbraw/zinc/08/85/79/563088579.db2.gz SBODSLJSCYTSFK-OFNKIYASSA-N 1 0 460.527 3.215 1 0 JGAFRO COc1cccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1 ZINC000028958025 563088632 /nfs/dbraw/zinc/08/86/32/563088632.db2.gz RDRFEDNBEUPJBQ-FYYLOGMGSA-N 1 0 470.591 3.249 1 0 JGAFRO CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)cc(C)c1c2C[n+]1ccccc1 ZINC000029127271 563095601 /nfs/dbraw/zinc/09/56/01/563095601.db2.gz WTRLKFVNUQQHCF-LJAQVGFWSA-N 1 0 482.560 3.422 1 0 JGAFRO C[C@H](C[C@@H]([NH3+])N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1 ZINC000029129994 563096872 /nfs/dbraw/zinc/09/68/72/563096872.db2.gz KLUPWQNJJYFUHQ-FHJLPGHOSA-N 1 0 480.592 3.156 1 0 JGAFRO CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)c(C)cc1c2C[n+]1ccccc1 ZINC000029131540 563097191 /nfs/dbraw/zinc/09/71/91/563097191.db2.gz SNJXHVLPVRGHSC-GDLZYMKVSA-N 1 0 482.560 3.422 1 0 JGAFRO O=C(/C=C/Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000029132553 563097374 /nfs/dbraw/zinc/09/73/74/563097374.db2.gz KEYYWKJLTWUQSG-RBYGLZBISA-N 1 0 486.612 3.240 1 0 JGAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1cc(OC)c(OC)c(OC)c1)CC2 ZINC000029315239 563099974 /nfs/dbraw/zinc/09/99/74/563099974.db2.gz KDFPIABHZFEBOS-UHFFFAOYSA-N 1 0 486.609 3.221 1 0 JGAFRO NC(=[NH2+])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]1CCc2cc(O)ccc21 ZINC000029392429 563101847 /nfs/dbraw/zinc/10/18/47/563101847.db2.gz RBPMEBGHTHSYIG-RPBOFIJWSA-N 1 0 499.615 3.076 1 0 JGAFRO NC(=[NH2+])NCCC[C@@H](C(N)=O)N(Cc1cc(-c2ccccc2)on1)Cc1ccc(Br)cc1 ZINC000029551378 563106358 /nfs/dbraw/zinc/10/63/58/563106358.db2.gz WWKJMXQSFIECMK-FQEVSTJZSA-N 1 0 499.413 3.223 1 0 JGAFRO CN(C(=O)/C=C/c1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000034038029 563111856 /nfs/dbraw/zinc/11/18/56/563111856.db2.gz OJZXMIJRTCOCAJ-ZLBGLQFLSA-N 1 0 486.612 3.497 1 0 JGAFRO COc1ccc2ncc(Cl)c(CC[NH+]3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000034142536 563112241 /nfs/dbraw/zinc/11/22/41/563112241.db2.gz IHNCUHRMIWBMFV-UHFFFAOYSA-N 1 0 481.984 3.419 1 0 JGAFRO Cn1c(=O)cc(-c2ccncc2F)nc1N1CCO[C@@H](c2ccc(OCC[NH+]3CCCC3)cc2)C1 ZINC000035872804 563120917 /nfs/dbraw/zinc/12/09/17/563120917.db2.gz FIERWJAYTBCQAP-XMMPIXPASA-N 1 0 479.556 3.034 1 0 JGAFRO COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NCCC[NH3+])c4)c3n2)cc(OC)c1OC ZINC000036348660 563126451 /nfs/dbraw/zinc/12/64/51/563126451.db2.gz SNDGCGXMAHNLOI-UHFFFAOYSA-N 1 0 490.564 3.197 1 0 JGAFRO COC(=O)[C@@]12CCCC[N@@H+]1[C@H](c1ccc(-c3cc(C(C)=O)cs3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386513 563128816 /nfs/dbraw/zinc/12/88/16/563128816.db2.gz GFCPXOGBQXOJGT-HULNYRCFSA-N 1 0 466.559 3.301 3 0 JGAFRO Cc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CC[NH2+]C2)nc(N(C)C[C@H](C)c2ccccc2)n1 ZINC000036761675 563130760 /nfs/dbraw/zinc/13/07/60/563130760.db2.gz QDFQCKGBSLYECL-PXNSSMCTSA-N 1 0 460.586 3.036 1 0 JGAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000038149849 563132218 /nfs/dbraw/zinc/13/22/18/563132218.db2.gz AKFNZWADMIAXFH-GOSISDBHSA-N 1 0 492.477 3.004 1 0 JGAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(CCc3ccccc3O2)C1 ZINC000038157272 563132670 /nfs/dbraw/zinc/13/26/70/563132670.db2.gz UMYPPGBOOAJIKE-QDPGVEIFSA-N 1 0 474.605 3.319 1 0 JGAFRO CC(C)C[C@H](C(N)=O)N(CCCCCC[NH+]1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000038481173 563134889 /nfs/dbraw/zinc/13/48/89/563134889.db2.gz ZQBWFFJMERANRW-OAQYLSRUSA-N 1 0 474.067 3.123 1 0 JGAFRO O=C1C2=C(C(=O)N1CCCSC1=[NH+]CCN1)N1c3ccccc3C[C@@H]1c1cccc3ccn2c31 ZINC000040421809 563141656 /nfs/dbraw/zinc/14/16/56/563141656.db2.gz KCTDSUFNGUGTOM-HXUWFJFHSA-N 1 0 469.570 3.379 1 0 JGAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(NC(=O)CSc2ccccc2)CC1 ZINC000040424291 563142725 /nfs/dbraw/zinc/14/27/25/563142725.db2.gz UTSCGAOXEYZORQ-UHFFFAOYSA-N 1 0 478.014 3.461 1 0 JGAFRO CCC/C=C/C(=O)N(C)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000040861489 563150152 /nfs/dbraw/zinc/15/01/52/563150152.db2.gz JKHPRVNOPUWNPO-OKVGPABGSA-N 1 0 452.595 3.140 1 0 JGAFRO COc1cc(F)cc(N2CC[NH+](CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1 ZINC000040864616 563150732 /nfs/dbraw/zinc/15/07/32/563150732.db2.gz DKWMITGGRKWYMS-UHFFFAOYSA-N 1 0 451.546 3.352 1 0 in-vitro JGAFRO CC(=O)N[C@@H](CN1CC([N@@H+](C)C2CCN(C(=O)c3c(C)cccc3C)CC2)C1)c1ccccc1 ZINC000040865316 563150887 /nfs/dbraw/zinc/15/08/87/563150887.db2.gz WFUZHQNFLWNSMW-SANMLTNESA-N 1 0 462.638 3.401 1 0 JGAFRO C[NH+](C)CCNC(=O)CCn1c2ccc(O)cc2c2c1cc(-c1ccccc1)c1c2C(=O)NC1=O ZINC000040872373 563151400 /nfs/dbraw/zinc/15/14/00/563151400.db2.gz YYTBIHCHRVOCPM-UHFFFAOYSA-N 1 0 470.529 3.119 1 0 JGAFRO Cc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)[NH3+])c1 ZINC000040914253 563155224 /nfs/dbraw/zinc/15/52/24/563155224.db2.gz SNRLJURQHGWGCX-ZDUSSCGKSA-N 1 0 465.501 3.154 1 0 JGAFRO C[C@@H](NC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)[NH3+])c1)c1ccccc1 ZINC000040918639 563156419 /nfs/dbraw/zinc/15/64/19/563156419.db2.gz GMDYTHKRAOIPNR-LSDHHAIUSA-N 1 0 459.472 3.346 1 0 JGAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(C)c4ccccc34)[C@H]21)C(C)(C)C ZINC000042852423 563162958 /nfs/dbraw/zinc/16/29/58/563162958.db2.gz ZDFJYYRBUSKIOX-BVPJHWTISA-N 1 0 492.664 3.396 1 0 JGAFRO COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)[C@H](CCSC)N(C(=O)C[NH3+])C2(C)C)c1 ZINC000042887501 563163272 /nfs/dbraw/zinc/16/32/72/563163272.db2.gz JPSGPEKFSJPPJC-UWJYYQICSA-N 1 0 487.670 3.311 1 0 JGAFRO C[NH+](C)CCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br ZINC000043063799 563166000 /nfs/dbraw/zinc/16/60/00/563166000.db2.gz GZILIFFEAOCTMY-UHFFFAOYSA-N 1 0 459.182 3.453 1 0 JGAFRO CC(=O)N[C@H]1CCN(C(=O)NC2CC[NH+](Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C1 ZINC000043120312 563167476 /nfs/dbraw/zinc/16/74/76/563167476.db2.gz IWQLUWIJBUWZLC-NRFANRHFSA-N 1 0 477.531 3.381 1 0 JGAFRO CN1CCC([NH2+]Cc2ccc(-c3cccc(S(=O)(=O)NCCc4ccccn4)c3)cc2)CC1 ZINC000045190597 563175539 /nfs/dbraw/zinc/17/55/39/563175539.db2.gz CTFNUOQNBSXWSI-UHFFFAOYSA-N 1 0 464.635 3.453 1 0 JGAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CCC(=O)NC1 ZINC000045245004 563181555 /nfs/dbraw/zinc/18/15/55/563181555.db2.gz SEFLYBDZBZOYDE-XFAFFCHDSA-N 1 0 487.591 3.066 1 0 JGAFRO CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CC[NH2+]CC2)C(=O)N3)cccc1OC ZINC000045245428 563181742 /nfs/dbraw/zinc/18/17/42/563181742.db2.gz UMFVRUNCRUOHJN-CMDGGOBGSA-N 1 0 478.593 3.415 1 0 JGAFRO CC[NH2+]CC1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 ZINC000045283375 563183427 /nfs/dbraw/zinc/18/34/27/563183427.db2.gz WWJHDHJFJFAMKK-DHIUTWEWSA-N 1 0 455.507 3.369 1 0 JGAFRO CC[C@H]1C[N@@H+]2CC[C@@H]1C[C@H]2[C@H](O)c1cc(N2CCC(C(N)=O)CC2)nc2ccc(OC)cc21 ZINC000045302159 563186099 /nfs/dbraw/zinc/18/60/99/563186099.db2.gz YELDSYUGCCDGHO-XUJANMNNSA-N 1 0 452.599 3.099 1 0 JGAFRO Cc1cc(I)ccc1Nc1c(F)c2nc[nH]c2cc1C(=O)N1CC[NH2+]CC1 ZINC000045302448 563186372 /nfs/dbraw/zinc/18/63/72/563186372.db2.gz MOWRNDLVXWLIOR-UHFFFAOYSA-N 1 0 479.297 3.404 1 0 JGAFRO CN(Cc1ccc(C2=[NH+]CCN2)cc1)C(=O)CCNC(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000045495828 563195636 /nfs/dbraw/zinc/19/56/36/563195636.db2.gz RTGZGGMIBCDDAZ-UHFFFAOYSA-N 1 0 494.599 3.213 1 0 JGAFRO Cc1cnc2c(cccc2S(=O)(=O)N2C[C@@H](C(=O)N(C)C3CC[NH+](C)CC3)c3ccccc32)c1 ZINC000049037213 563199179 /nfs/dbraw/zinc/19/91/79/563199179.db2.gz VVFPEFIJIGGTGQ-JOCHJYFZSA-N 1 0 478.618 3.388 1 0 JGAFRO Cc1cc([C@@H](OC[C@@H](O)C[N@H+](C)CCO)c2ccncc2)c2cc(Br)ccc2n1 ZINC000049049379 563199762 /nfs/dbraw/zinc/19/97/62/563199762.db2.gz BTPJNCWBMMFXIR-AVRDEDQJSA-N 1 0 460.372 3.092 1 0 JGAFRO COCC[NH2+]C[C@H](O)CO[C@@H](c1ccncc1)c1cc(C)nc2ccc(Br)cc21 ZINC000049126342 563203009 /nfs/dbraw/zinc/20/30/09/563203009.db2.gz GYKUYSFRUDSFCS-AVRDEDQJSA-N 1 0 460.372 3.404 1 0 JGAFRO O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1C[NH2+]CCCN1CCOCC1)OCCO3 ZINC000058563488 563207322 /nfs/dbraw/zinc/20/73/22/563207322.db2.gz XESGPGMPESNGHH-UHFFFAOYSA-N 1 0 498.583 3.162 1 0 JGAFRO O=C(Nc1ccc(Cl)cc1)[C@H]1C[NH2+]C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000058590552 563208038 /nfs/dbraw/zinc/20/80/38/563208038.db2.gz NLAXOSJXKLHHCS-ROUUACIJSA-N 1 0 454.889 3.043 1 0 JGAFRO Nn1c(=O)c2ccc(Cl)cc2nc1CCCC[NH+]1CCN(c2ccc3ccccc3n2)CC1 ZINC000059855283 563209301 /nfs/dbraw/zinc/20/93/01/563209301.db2.gz PYCJRTFNOGPLEL-UHFFFAOYSA-N 1 0 462.985 3.457 1 0 JGAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(C(F)(F)F)cc3)[NH2+][C@]3(CCCN(Cc4ccco4)C3=O)[C@H]2C1=O ZINC000061921188 563210905 /nfs/dbraw/zinc/21/09/05/563210905.db2.gz RPHWDIUNJCSWMQ-FZONSQQESA-N 1 0 475.467 3.125 3 0 JGAFRO Cc1ccc([C@H]2[NH2+][C@]3(CCCN(Cc4ccc(Cl)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000061921242 563210980 /nfs/dbraw/zinc/21/09/80/563210980.db2.gz RRKFUJAQYLBZGL-QTDDQOEGSA-N 1 0 451.954 3.085 3 0 JGAFRO CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000060027381 569608403 /nfs/dbraw/zinc/60/84/03/569608403.db2.gz XGZZHZMWIXFATA-VXYRGJPOSA-N 1 0 476.573 3.090 1 0 JGAFRO CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CC[NH2+]CC2)O3)O1 ZINC000085595002 291495227 /nfs/dbraw/zinc/49/52/27/291495227.db2.gz URGOWUJJCULPPW-RBJSKKJNSA-N 1 0 497.588 3.485 1 0 biogenic,in-vitro JGAFRO CNC(=[NH2+])N[C@H](CCCC(O)=CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCn1ccnc1 ZINC000085627021 560069062 /nfs/dbraw/zinc/06/90/62/560069062.db2.gz VOSOIXCLVNZDDT-OAQYLSRUSA-O 1 0 498.648 3.163 1 0 biogenic,in-vitro JGAFRO NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2SC(=O)CCCC[n+]2ccccc2)cc1 ZINC000001862776 562923800 /nfs/dbraw/zinc/92/38/00/562923800.db2.gz SZAAPZOWNBTYNS-UHFFFAOYSA-O 1 0 484.623 3.041 1 0 JGAFRO C[NH+](C)CCCNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000003619922 562927409 /nfs/dbraw/zinc/92/74/09/562927409.db2.gz KEJZKINWLDXIKJ-HXUWFJFHSA-N 1 0 481.778 3.368 3 0 JGAFRO C[C@H]1CCCC[N@@H+]1CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 ZINC000009831267 562956963 /nfs/dbraw/zinc/95/69/63/562956963.db2.gz QTWPJCLMVBRJFW-FQEVSTJZSA-N 1 0 472.593 3.016 3 0 JGAFRO COc1ccccc1C(=O)Nc1ccnn1C1CC[NH+](Cc2ccccc2OCCO)CC1 ZINC000011818630 562957764 /nfs/dbraw/zinc/95/77/64/562957764.db2.gz SLHPEQZPWYOVJI-UHFFFAOYSA-N 1 0 450.539 3.352 3 0 JGAFRO COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3cnn(C)c3C)CC2)[C@H]1O ZINC000011970392 562958071 /nfs/dbraw/zinc/95/80/71/562958071.db2.gz BBCFNSPKDHZGJI-RPBOFIJWSA-N 1 0 460.578 3.117 1 0 JGAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1 ZINC000013472298 562965799 /nfs/dbraw/zinc/96/57/99/562965799.db2.gz XRZTZWCPHAJWJQ-OZXSUGGESA-N 1 0 497.599 3.025 1 0 in-vivo JGAFRO CC[C@@H]1C[N@@H+]2CC[C@]3(OC(C)=O)c4c(cccc4OC)N=C3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000013473310 562966134 /nfs/dbraw/zinc/96/61/34/562966134.db2.gz RJTCCQKAKCMBTR-XBULZMPJSA-N 1 0 456.539 3.363 1 0 JGAFRO CN(CCCC1CCCCC1)c1nc(NCCc2ccc(O)cc2)nc(N2CC[NH2+]CC2)n1 ZINC000013492574 562969737 /nfs/dbraw/zinc/96/97/37/562969737.db2.gz URRKNBPVOBWAAC-UHFFFAOYSA-N 1 0 453.635 3.438 1 0 JGAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)cc1 ZINC000013526894 562971623 /nfs/dbraw/zinc/97/16/23/562971623.db2.gz LCUWMESZRJBSMN-UHFFFAOYSA-N 1 0 480.572 3.165 1 0 JGAFRO NC(=[NH2+])c1cccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)c1 ZINC000013527397 562971774 /nfs/dbraw/zinc/97/17/74/562971774.db2.gz ODSRJIWRVVHLPN-UHFFFAOYSA-N 1 0 472.517 3.050 1 0 JGAFRO O=C(N[C@@H]1C[NH+]2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc(Cl)c4)CC3)nc21 ZINC000013539229 562973019 /nfs/dbraw/zinc/97/30/19/562973019.db2.gz WTFRNKCJUFILJI-HSZRJFAPSA-N 1 0 479.028 3.363 1 0 JGAFRO CC(C)([NH3+])C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O ZINC000013555363 562973755 /nfs/dbraw/zinc/97/37/55/562973755.db2.gz RHDDWCXSTHIFMH-XMMPIXPASA-N 1 0 499.615 3.223 1 0 JGAFRO C[NH+](C)CCc1c2cc(CCN3C(=O)NC(C)(C)C3=O)ccc2[nH]c1C(=O)NCc1ccc(F)cc1 ZINC000013557209 562973904 /nfs/dbraw/zinc/97/39/04/562973904.db2.gz QRZPFYKVQPHWIR-UHFFFAOYSA-N 1 0 493.583 3.214 1 0 JGAFRO C[NH+](C)CCc1c2cc(CCN3C(=O)[C@H]4CCCN4C3=O)ccc2[nH]c1C(=O)NCc1ccccc1 ZINC000013557216 562973986 /nfs/dbraw/zinc/97/39/86/562973986.db2.gz HQSASRYAVAUFDD-XMMPIXPASA-N 1 0 487.604 3.171 1 0 JGAFRO COc1ccc2onc(N3CC[NH+](CCCCNC(=O)c4cc(-c5ccco5)n[nH]4)CC3)c2c1 ZINC000013679104 562983929 /nfs/dbraw/zinc/98/39/29/562983929.db2.gz MQCABDUKZLMPQP-UHFFFAOYSA-N 1 0 464.526 3.152 1 0 JGAFRO CCC[N@H+](CCCCN1C(=O)c2ccccc2S1(=O)=O)[C@@H]1COc2cccc(OC)c2C1 ZINC000013737078 562986019 /nfs/dbraw/zinc/98/60/19/562986019.db2.gz YPAYGSNPZFENEG-SFHVURJKSA-N 1 0 458.580 3.336 1 0 JGAFRO CC1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000013765431 562990586 /nfs/dbraw/zinc/99/05/86/562990586.db2.gz NXVHWZWNOYBQDB-XMMPIXPASA-N 1 0 478.618 3.272 1 0 JGAFRO COc1cc([C@H]2SCC(=O)N2CCC[N@H+](C)CCOc2ccc3c(c2)OCO3)cc(OC)c1O ZINC000013799718 562993774 /nfs/dbraw/zinc/99/37/74/562993774.db2.gz AZMSQLYJTKIYTH-XMMPIXPASA-N 1 0 490.578 3.113 1 0 JGAFRO O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](CC2CCCCCC2)CC1 ZINC000013833411 563000434 /nfs/dbraw/zinc/00/04/34/563000434.db2.gz KTPKHWGIWWETTM-UHFFFAOYSA-N 1 0 480.613 3.471 1 0 JGAFRO CS(=O)(=O)c1cccc(-c2cc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)c1 ZINC000014958825 563008147 /nfs/dbraw/zinc/00/81/47/563008147.db2.gz GOBIXGZJSMAOFV-QRWLVFNGSA-N 1 0 462.497 3.286 1 0 in-vivo JGAFRO Cc1cc(C)n(-c2cc(NC(=O)CN3CCC(C[NH+](C)C)CC3)nc(-c3ccc(C)o3)n2)n1 ZINC000014975540 563010237 /nfs/dbraw/zinc/01/02/37/563010237.db2.gz IRGVKZAWAFXJJG-UHFFFAOYSA-N 1 0 451.575 3.060 1 0 JGAFRO O[C@H](CSc1ncnc2[nH]cnc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022442947 563016938 /nfs/dbraw/zinc/01/69/38/563016938.db2.gz OOJSHQPKZJMOHL-NRFANRHFSA-N 1 0 460.607 3.213 1 0 JGAFRO CC(=O)Nc1ccc(CN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000022446459 563017039 /nfs/dbraw/zinc/01/70/39/563017039.db2.gz QJFYCKBDJOKPDZ-UHFFFAOYSA-N 1 0 457.582 3.457 1 0 JGAFRO CN(C)C(=O)[C@@H](c1ccccc1)N1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000022939246 563019353 /nfs/dbraw/zinc/01/93/53/563019353.db2.gz REKUVDSCKYARIH-AREMUKBSSA-N 1 0 471.609 3.128 1 0 JGAFRO COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])C(c2ccccc2)c2ccccc2)c1OC ZINC000025967538 563020723 /nfs/dbraw/zinc/02/07/23/563020723.db2.gz ZQDGLGFKYPXUCU-OZXSUGGESA-N 1 0 487.600 3.470 1 0 JGAFRO CCc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3cccnc3)cc2)cc1 ZINC000026189708 563024287 /nfs/dbraw/zinc/02/42/87/563024287.db2.gz OBMZAQJWOSAVBZ-QFIPXVFZSA-N 1 0 455.580 3.017 1 0 JGAFRO CCC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCC[NH3+])N(Cc2ccccc2)C1=O ZINC000026384188 563026911 /nfs/dbraw/zinc/02/69/11/563026911.db2.gz IUNBBPBHNHLOBL-DHIUTWEWSA-N 1 0 450.583 3.434 1 0 JGAFRO CN1Cc2cccnc2[C@@H](N2CCN(C(=O)CC3CC[NH2+]CC3)CC2)c2ccc(Cl)cc21 ZINC000026567702 563029717 /nfs/dbraw/zinc/02/97/17/563029717.db2.gz NODCPYXVSJJUMR-VWLOTQADSA-N 1 0 454.018 3.308 1 0 JGAFRO O[C@@H](Cn1cnc2c1ncnc2-n1cccc1)C[NH+]1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000026576441 563030593 /nfs/dbraw/zinc/03/05/93/563030593.db2.gz YQIXIIDYRMCPGW-OAQYLSRUSA-N 1 0 491.599 3.366 1 0 JGAFRO CN(C(=O)[C@H](Cc1ccc(C[NH3+])cc1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1 ZINC000026576967 563030692 /nfs/dbraw/zinc/03/06/92/563030692.db2.gz JNFLDVRFLVJEQZ-VWLOTQADSA-N 1 0 469.651 3.315 1 0 JGAFRO COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c(OC)c1 ZINC000026821095 563035656 /nfs/dbraw/zinc/03/56/56/563035656.db2.gz NVONZDIGDZLDEV-ZJSXRUAMSA-N 1 0 486.590 3.388 1 0 JGAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc3c(c2)OCO3)ccc1O ZINC000026827616 563036100 /nfs/dbraw/zinc/03/61/00/563036100.db2.gz PAUXKMKAYVZHIA-KNQAVFIVSA-N 1 0 470.547 3.099 1 0 JGAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1nc2ccccc2[nH]1 ZINC000027638072 563047922 /nfs/dbraw/zinc/04/79/22/563047922.db2.gz XRZTZWCPHAJWJQ-JYFHCDHNSA-N 1 0 497.599 3.025 1 0 JGAFRO CC(C)([NH3+])C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(C[C@H](O)c3ccccc32)CC1 ZINC000027725208 563050453 /nfs/dbraw/zinc/05/04/53/563050453.db2.gz SGKUIEBGUUGTOZ-RPWUZVMVSA-N 1 0 463.622 3.229 1 0 JGAFRO Cc1nc(-c2cccc(C(N)=[NH2+])c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)[nH]1 ZINC000027729474 563050593 /nfs/dbraw/zinc/05/05/93/563050593.db2.gz VLCAFAQOJLDAAP-UHFFFAOYSA-N 1 0 474.546 3.236 1 0 JGAFRO CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc21)NC(=O)C(C)(C)[NH3+] ZINC000027862266 563052164 /nfs/dbraw/zinc/05/21/64/563052164.db2.gz TWGMTABMRBJVLL-RPBOFIJWSA-N 1 0 489.616 3.285 1 0 JGAFRO CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C(C)(C)[NH3+] ZINC000027871080 563052388 /nfs/dbraw/zinc/05/23/88/563052388.db2.gz JPJHDANJJZBWIE-RPBOFIJWSA-N 1 0 489.616 3.285 1 0 JGAFRO [NH3+]CCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(Br)cc2c1=O ZINC000027880749 563052653 /nfs/dbraw/zinc/05/26/53/563052653.db2.gz LSKAGNQBACYQBI-UHFFFAOYSA-N 1 0 471.399 3.189 1 0 JGAFRO COc1ccc(CC[N@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2Br)cc1OC ZINC000027989036 563053929 /nfs/dbraw/zinc/05/39/29/563053929.db2.gz BAJNREGKOFIBEO-UHFFFAOYSA-N 1 0 487.416 3.391 1 0 JGAFRO [NH3+][C@H](C(=O)N1CCCC1)[C@H]1CCC[C@@H](OC(=O)Nc2ccc(I)cc2)C1 ZINC000027994566 563054080 /nfs/dbraw/zinc/05/40/80/563054080.db2.gz QHNUQBRSRCCURR-XKQJLSEDSA-N 1 0 471.339 3.348 1 0 JGAFRO C[N@@H+]1CCC[C@H](NC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027996547 563054184 /nfs/dbraw/zinc/05/41/84/563054184.db2.gz ODSKKJCPOZPDDF-XUZZJYLKSA-N 1 0 454.018 3.344 1 0 JGAFRO CS(=O)(=O)N1CCC([C@H]2c3ccc(Cl)cc3C(N3CC[NH2+]CC3)=Cc3cccnc32)CC1 ZINC000028568886 563070200 /nfs/dbraw/zinc/07/02/00/563070200.db2.gz ZMGCFGGMTCMSDP-QHCPKHFHSA-N 1 0 473.042 3.255 1 0 in-vivo JGAFRO COc1ccccc1N1CC[NH+](CCCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1 ZINC000028604033 563071540 /nfs/dbraw/zinc/07/15/40/563071540.db2.gz CYIRPXRIGGCJMZ-UHFFFAOYSA-N 1 0 476.625 3.366 1 0 JGAFRO CCCCN(C(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12)c1ccc(C(=O)OCC[NH+](C)C)cc1 ZINC000028756411 563077761 /nfs/dbraw/zinc/07/77/61/563077761.db2.gz QUMKJYJSFBLOLV-XJUOHMSHSA-N 1 0 490.670 3.264 1 0 JGAFRO O=C(NC1CC[NH+](Cc2ccccn2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000028895368 563085603 /nfs/dbraw/zinc/08/56/03/563085603.db2.gz FLELMKFYZJPMHL-VWLOTQADSA-N 1 0 478.618 3.169 1 0 JGAFRO O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2ccc(Cl)s2)C1 ZINC000028955946 563088252 /nfs/dbraw/zinc/08/82/52/563088252.db2.gz ASCJOLCTLQNNHH-AAKUMTKESA-N 1 0 495.070 3.452 1 0 JGAFRO COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1 ZINC000028958041 563088664 /nfs/dbraw/zinc/08/86/64/563088664.db2.gz ZOPWMEPOXLCRCK-JTHBVZDNSA-N 1 0 470.591 3.249 1 0 JGAFRO COc1cccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1 ZINC000028958033 563088679 /nfs/dbraw/zinc/08/86/79/563088679.db2.gz RDRFEDNBEUPJBQ-JTHBVZDNSA-N 1 0 470.591 3.249 1 0 JGAFRO COc1ccc(C2(O)CC[NH+](C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)cc1 ZINC000029125634 563094759 /nfs/dbraw/zinc/09/47/59/563094759.db2.gz IJJGIGWUWWJATH-UHFFFAOYSA-N 1 0 465.015 3.485 1 0 JGAFRO CN(C[C@H](O)C[NH2+]Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc2cnccc21 ZINC000029129720 563096830 /nfs/dbraw/zinc/09/68/30/563096830.db2.gz BJERMFUJFIBDTD-MRXNPFEDSA-N 1 0 454.379 3.313 1 0 JGAFRO CC[C@H]1C[C@H](N2CCC(C[NH+]3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)C(=O)O1 ZINC000029133676 563097704 /nfs/dbraw/zinc/09/77/04/563097704.db2.gz MULKRRNHLGUFNH-CVDCTZTESA-N 1 0 451.007 3.482 1 0 JGAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]1CCc2ccccc21 ZINC000029391443 563101809 /nfs/dbraw/zinc/10/18/09/563101809.db2.gz SEFXLRXUTBGZIN-JWQCQUIFSA-N 1 0 483.616 3.370 1 0 JGAFRO CC(C)([NH3+])CC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000029467939 563104386 /nfs/dbraw/zinc/10/43/86/563104386.db2.gz FBISBOUPWFOHFT-XMMPIXPASA-N 1 0 463.622 3.322 1 0 JGAFRO O=C(COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1)NCC1=CCC=CS1 ZINC000029471159 563104635 /nfs/dbraw/zinc/10/46/35/563104635.db2.gz AIODWABNIXPQKD-FQEVSTJZSA-N 1 0 470.591 3.124 1 0 JGAFRO O=c1cc(-c2ccccc2)oc2cc(OC[C@H](O)C[NH2+]C[C@@H](O)COc3ccccc3)ccc12 ZINC000029554274 563106553 /nfs/dbraw/zinc/10/65/53/563106553.db2.gz ROBKDTRRRYSYOW-NHCUHLMSSA-N 1 0 461.514 3.229 1 0 JGAFRO CCC[C@H](O)[C@H](C[NH2+]Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N ZINC000034250446 563112788 /nfs/dbraw/zinc/11/27/88/563112788.db2.gz REYPFIVSWQHOLV-VXKWHMMOSA-N 1 0 494.558 3.070 1 0 JGAFRO C[NH+]1CCN(CCCN2N=C3/C(=C/c4ccccc4)CS(=O)(=O)C[C@H]3[C@H]2c2ccccc2)CC1 ZINC000034588907 563113967 /nfs/dbraw/zinc/11/39/67/563113967.db2.gz GAVLJSKMZGEFOA-PHWXZADTSA-N 1 0 478.662 3.165 1 0 JGAFRO Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2cc[n+](C)cc2)c(=O)[nH]c1=O ZINC000035080011 563118940 /nfs/dbraw/zinc/11/89/40/563118940.db2.gz XBEIAPUKOLJNSE-KTKRTIGZSA-O 1 0 454.550 3.234 1 0 JGAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)CC1 ZINC000036248222 563124978 /nfs/dbraw/zinc/12/49/78/563124978.db2.gz OAXYCEUSIUEZRW-DEOSSOPVSA-N 1 0 470.658 3.285 1 0 in-vitro JGAFRO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(C(=O)OC)CCCC[N@H+]1[C@@H]2c1ccc(-c2ccc(OC)cc2)cc1 ZINC000036386481 563128761 /nfs/dbraw/zinc/12/87/61/563128761.db2.gz LFCARCXHJMRREQ-ANAFOTAVSA-N 1 0 462.546 3.436 3 0 JGAFRO O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1)CC[NH2+]C2 ZINC000036475868 563130409 /nfs/dbraw/zinc/13/04/09/563130409.db2.gz IMKPROUYSBJDLL-QFIPXVFZSA-N 1 0 455.967 3.223 1 0 JGAFRO CCN1c2ccccc2O/C1=C\C=c1\c(=O)s/c(=C\c2sc3ccccc3[n+]2CC)n1C ZINC000038146325 563131739 /nfs/dbraw/zinc/13/17/39/563131739.db2.gz VYUSDLMQFQSKNA-HLBVJWHLSA-N 1 0 462.620 3.339 1 0 JGAFRO CCC[C@H](O)[C@H](C[NH2+]Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(N)cc(C(F)(F)F)c1 ZINC000038473788 563134778 /nfs/dbraw/zinc/13/47/78/563134778.db2.gz NAXALRVAGKOJOY-VXKWHMMOSA-N 1 0 494.558 3.070 1 0 JGAFRO COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@@H]([NH3+])CCSC)C2(C)C)c1 ZINC000040421496 563141529 /nfs/dbraw/zinc/14/15/29/563141529.db2.gz FKPNICCVGFGENE-XLIONFOSSA-N 1 0 487.670 3.311 1 0 JGAFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+][C@@H](C)[C@@H](C)N3)[C@H]2SC1 ZINC000040465148 563144139 /nfs/dbraw/zinc/14/41/39/563144139.db2.gz UAUCZSOMKAATEJ-JJLPPOTMSA-N 1 0 476.602 3.203 1 0 JGAFRO CC(=O)N[C@H](CN1CC([N@@H+](C)C2CCN(C(=O)c3c(C)cccc3C)CC2)C1)c1ccccc1 ZINC000040865318 563150854 /nfs/dbraw/zinc/15/08/54/563150854.db2.gz WFUZHQNFLWNSMW-AREMUKBSSA-N 1 0 462.638 3.401 1 0 JGAFRO CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(CCCC[NH+]4CCN(Cc5ccccc5)CC4)C(=O)[C@@H]31)[C@H](C)C2 ZINC000040900360 563154646 /nfs/dbraw/zinc/15/46/46/563154646.db2.gz XBSXKHOEIJSSGQ-KNGWUHJGSA-N 1 0 493.648 3.103 1 0 JGAFRO O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCC(=O)N1C(=O)C1CCCCC1 ZINC000040917569 563155920 /nfs/dbraw/zinc/15/59/20/563155920.db2.gz JGNODSWDHKLXIU-QHCPKHFHSA-N 1 0 489.060 3.456 1 0 in-vitro JGAFRO O=C(Cn1ccc(=O)[nH]c1=O)NCCCC[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000040918403 563156298 /nfs/dbraw/zinc/15/62/98/563156298.db2.gz ZILMFSIJXJCYCA-UHFFFAOYSA-N 1 0 482.584 3.015 1 0 JGAFRO O=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1O[C@H](C[NH2+]Cc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O ZINC000040934377 563157481 /nfs/dbraw/zinc/15/74/81/563157481.db2.gz DQUJBNUUSJXMAB-YRXWBPOGSA-N 1 0 494.202 3.195 1 0 JGAFRO O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)c1ccc2ccccc2n1 ZINC000040954238 563160468 /nfs/dbraw/zinc/16/04/68/563160468.db2.gz WDQOOADNNFTBPT-XAWVUDGWSA-N 1 0 497.595 3.303 1 0 JGAFRO O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)c1cnc2ccccc2c1 ZINC000040954239 563160477 /nfs/dbraw/zinc/16/04/77/563160477.db2.gz JPHBARUGZJTJNG-ZUPNAIMFSA-N 1 0 497.595 3.303 1 0 JGAFRO COc1ccccc1N1CC[NH+]([C@H](C)CCN2C(=O)[C@@H]3[C@@H](c4ccccc4N3C)N(C)C2=O)CC1 ZINC000040980320 563162432 /nfs/dbraw/zinc/16/24/32/563162432.db2.gz XPIKZGSOZVTAGC-WVQWTBLQSA-N 1 0 477.609 3.050 1 0 JGAFRO CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(OC4CC[NH+](C)CC4)cc3)nc1-2 ZINC000042201297 563162596 /nfs/dbraw/zinc/16/25/96/563162596.db2.gz DIGPJWWRUONFBO-UHFFFAOYSA-N 1 0 475.597 3.287 1 0 JGAFRO CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(C4CC[NH+](C)CC4)CC3)oc(=O)c12 ZINC000043122032 563167629 /nfs/dbraw/zinc/16/76/29/563167629.db2.gz BEBVVXKTSRQSQG-UHFFFAOYSA-N 1 0 463.582 3.037 1 0 JGAFRO CCC[N@H+](CCN1CCN(C(=O)c2n[nH]c3ccccc32)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000043122596 563167713 /nfs/dbraw/zinc/16/77/13/563167713.db2.gz FWNRTOASMIUOIB-NRFANRHFSA-N 1 0 461.610 3.296 1 0 JGAFRO COCCCc1cc(CN(C(=O)[C@H]2C[NH2+]CC[C@]2(O)c2ccccc2)C2CC2)cc(OCCOC)c1 ZINC000043205948 563168697 /nfs/dbraw/zinc/16/86/97/563168697.db2.gz NHXKTRMFQYHBQT-PXJZQJOASA-N 1 0 496.648 3.279 1 0 JGAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5ccccc5[nH]c4=O)CC3)c2c1 ZINC000045195382 563177360 /nfs/dbraw/zinc/17/73/60/563177360.db2.gz WITXFKJZLNCLIO-SANMLTNESA-N 1 0 458.562 3.373 1 0 JGAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@]1(c2cccc(C(C)(C)C)c2)CCC(=O)NC1 ZINC000045245003 563181561 /nfs/dbraw/zinc/18/15/61/563181561.db2.gz SEFLYBDZBZOYDE-CLCZQPDDSA-N 1 0 487.591 3.066 1 0 JGAFRO Cc1nc(SCc2cc(N3CCS(=O)(=O)CC3)cc(NCc3cccc(F)n3)[nH+]2)oc1C ZINC000045253775 563182239 /nfs/dbraw/zinc/18/22/39/563182239.db2.gz NHIWFCNAFPFPKZ-UHFFFAOYSA-N 1 0 477.587 3.360 1 0 JGAFRO COc1cc(N)c(Cl)cc1C(=O)NCC[N@H+](C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1 ZINC000045257993 563182894 /nfs/dbraw/zinc/18/28/94/563182894.db2.gz HFOUMBDMIJJHCK-OSPHWJPCSA-N 1 0 461.990 3.376 1 0 JGAFRO COc1ccccc1N1CC[NH+](CCCCCN2C(=O)c3ccc(N(C)C)cc3C2=O)CC1 ZINC000045288436 563184482 /nfs/dbraw/zinc/18/44/82/563184482.db2.gz JEOKAGRDBPAXAX-UHFFFAOYSA-N 1 0 450.583 3.350 1 0 JGAFRO COC(=O)[C@H](Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)n1)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 ZINC000045300048 563185440 /nfs/dbraw/zinc/18/54/40/563185440.db2.gz HTOLJQIDFJLXEC-YBPWQOLZSA-N 1 0 489.620 3.129 1 0 JGAFRO COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@H]([NH3+])CCSC)C2(C)C)c1 ZINC000045319439 563187914 /nfs/dbraw/zinc/18/79/14/563187914.db2.gz FKPNICCVGFGENE-FXAWDEMLSA-N 1 0 487.670 3.311 1 0 JGAFRO COc1ccc(C[NH2+]C2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)s1 ZINC000045337291 563190408 /nfs/dbraw/zinc/19/04/08/563190408.db2.gz YIZVTFRGADSMFS-IBGZPJMESA-N 1 0 479.668 3.065 1 0 JGAFRO CC[C@H]([NH3+])C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O ZINC000045496423 563195666 /nfs/dbraw/zinc/19/56/66/563195666.db2.gz SPMRYEMCEZYTQS-ZJZGAYNASA-N 1 0 476.621 3.048 1 0 JGAFRO C[NH+]1CCN(Cc2cccc(Nc3nccc(-c4ccc(NS(C)(=O)=O)cc4)n3)c2)CC1 ZINC000049020469 563197618 /nfs/dbraw/zinc/19/76/18/563197618.db2.gz FACHOPIRQYUOES-UHFFFAOYSA-N 1 0 452.584 3.006 1 0 JGAFRO C[NH+](C)CCCNC(=O)c1ccc2c(c1)C[C@H](c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2 ZINC000049052911 563200188 /nfs/dbraw/zinc/20/01/88/563200188.db2.gz AKTJYVOKJFGMFU-IBGZPJMESA-N 1 0 471.565 3.002 1 0 JGAFRO CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)O[C@H](COc1ccc(C(N)=[NH2+])cc1)CO2 ZINC000049537192 563203023 /nfs/dbraw/zinc/20/30/23/563203023.db2.gz DYUYSOFSDYVVJJ-JOCHJYFZSA-N 1 0 489.528 3.286 1 0 JGAFRO COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(C[NH2+]CCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000049768180 563203466 /nfs/dbraw/zinc/20/34/66/563203466.db2.gz PUEFUDXEJILTLF-YKUOLAPFSA-N 1 0 478.718 3.485 1 0 JGAFRO OCC[NH+]1CCN(c2ccc(Nc3ncc4ncn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1 ZINC000053184763 563205182 /nfs/dbraw/zinc/20/51/82/563205182.db2.gz QMQPMPDJBZTFMR-UHFFFAOYSA-N 1 0 465.508 3.011 1 0 JGAFRO Nn1c(CCCC[NH+]2CCN(c3nc4ccccc4c4c3CCC4)CC2)nc2c(c1=O)CCCC2 ZINC000059854290 563209289 /nfs/dbraw/zinc/20/92/89/563209289.db2.gz VTHVGLORMDHGGF-UHFFFAOYSA-N 1 0 472.637 3.018 1 0 JGAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)[NH2+][C@]3(CCCN(Cc4ccc(Cl)cc4)C3=O)[C@H]2C1=O ZINC000061921232 563210992 /nfs/dbraw/zinc/21/09/92/563210992.db2.gz KGCIHBSELSZZHX-PIXQIBFHSA-N 1 0 465.981 3.475 3 0 JGAFRO COc1cc2c(cc1OC)[C@H](C(=O)NCC[NH+](C)C)[C@H](c1ccc(SC)cc1)N(C)C2=O ZINC000009936538 195027922 /nfs/dbraw/zinc/02/79/22/195027922.db2.gz BROCBCAKVRHNNM-VXKWHMMOSA-N 1 0 457.596 3.014 1 0 JGAFRO 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]1C ZINC000085532347 560072985 /nfs/dbraw/zinc/07/29/85/560072985.db2.gz RWWCRJCTYATQKZ-DTGHVXDNSA-N 1 0 471.594 3.404 1 0 biogenic,in-vitro JGAFRO O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](CC2CCCCC2)CC1 ZINC000003789993 562928141 /nfs/dbraw/zinc/92/81/41/562928141.db2.gz CCDQSDMAALCDMU-UHFFFAOYSA-N 1 0 466.586 3.081 1 0 JGAFRO O=c1nc2[nH]c3ccc(OCCCc4nnnn4C4CC[NH+](CC5CCCC5)CC4)cc3cc-2[nH]1 ZINC000003809129 562928680 /nfs/dbraw/zinc/92/86/80/562928680.db2.gz MAOLLHOXGKKHJC-UHFFFAOYSA-N 1 0 476.585 3.230 1 0 JGAFRO CN(C(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc21)C1CC[NH+](C)CC1 ZINC000003816876 562928967 /nfs/dbraw/zinc/92/89/67/562928967.db2.gz PREJIFMOMIPRCX-HXUWFJFHSA-N 1 0 497.539 3.430 1 0 JGAFRO COC(=O)c1cccc(CNC(=O)c2cc3c(cccc3O)n2Cc2cccc(C(N)=[NH2+])c2)c1 ZINC000003833792 562929553 /nfs/dbraw/zinc/92/95/53/562929553.db2.gz CMQOCVCCCMZPAD-UHFFFAOYSA-N 1 0 456.502 3.396 1 0 JGAFRO CC1(C)C[C@@H](C(=O)NCc2ccc(C(N)=[NH2+])cc2)n2c1c(Cl)nc(NC1CCCC1)c2=O ZINC000003933548 562930095 /nfs/dbraw/zinc/93/00/95/562930095.db2.gz FMDWNZFBBPSANI-INIZCTEOSA-N 1 0 456.978 3.074 1 0 JGAFRO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@H+](CCCOc3ccc4c(c3)OCO4)C1)CC2 ZINC000004392953 562933271 /nfs/dbraw/zinc/93/32/71/562933271.db2.gz UNZSIHKEJXTZRU-LJQANCHMSA-N 1 0 468.550 3.364 1 0 JGAFRO Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCC[N@@H+](C)C1CCCCC1 ZINC000006577424 562937705 /nfs/dbraw/zinc/93/77/05/562937705.db2.gz REWVVUNLKDBCCG-UHFFFAOYSA-N 1 0 451.564 3.085 3 0 JGAFRO Cn1cc(C[NH+]2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)c2ccccc21 ZINC000011910807 562957850 /nfs/dbraw/zinc/95/78/50/562957850.db2.gz BAYDGVQRVKAJAW-DFHRPNOPSA-N 1 0 487.604 3.412 1 0 JGAFRO C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cccc(C(=[NH2+])NN)c1 ZINC000013487196 562967723 /nfs/dbraw/zinc/96/77/23/562967723.db2.gz KPJFQJYVIYNRTA-FYJGNVAPSA-N 1 0 485.516 3.268 1 0 JGAFRO Oc1ccc(CCNc2nc(SCCOc3ccc(Cl)cc3)nc(N3CC[NH2+]CC3)n2)cc1 ZINC000013492563 562969735 /nfs/dbraw/zinc/96/97/35/562969735.db2.gz UVRJYNLKTXMIHE-UHFFFAOYSA-N 1 0 487.029 3.466 1 0 JGAFRO CN1CCN(c2nc(NCCCc3ccccc3)[nH+]c(N[C@H]3CCc4cc(O)ccc4C3)n2)CC1 ZINC000013492554 562969758 /nfs/dbraw/zinc/96/97/58/562969758.db2.gz KBOJOJGGAJJXER-QHCPKHFHSA-N 1 0 473.625 3.343 1 0 JGAFRO COc1ccccc1N1CC[NH+](CCCNC(=O)c2cccc(I)c2)CC1 ZINC000013526194 562971523 /nfs/dbraw/zinc/97/15/23/562971523.db2.gz BXDRNJJKCXNAGV-UHFFFAOYSA-N 1 0 479.362 3.242 1 0 JGAFRO CCCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000013526967 562971655 /nfs/dbraw/zinc/97/16/55/562971655.db2.gz NJNFSEFCXASIFB-UHFFFAOYSA-N 1 0 466.973 3.376 1 0 JGAFRO COc1cccc(OC)c1OCC[NH2+]C[C@H]1CCc2c([nH]c3cc(OC)c(OC)cc3c2=O)C1 ZINC000013528655 562971905 /nfs/dbraw/zinc/97/19/05/562971905.db2.gz VPMYQPYOAXNVFL-INIZCTEOSA-N 1 0 468.550 3.336 1 0 JGAFRO COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H]([NH3+])C(C)C)c2=O)c1F ZINC000013580578 562975626 /nfs/dbraw/zinc/97/56/26/562975626.db2.gz JGFGKTANNILPNX-LJQANCHMSA-N 1 0 461.484 3.443 1 0 JGAFRO COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H]([NH3+])C(C)C)c2=O)c1F ZINC000013580576 562975641 /nfs/dbraw/zinc/97/56/41/562975641.db2.gz JGFGKTANNILPNX-IBGZPJMESA-N 1 0 461.484 3.443 1 0 JGAFRO C[NH+]=C1Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3c2c1ccc3C ZINC000013600952 562978275 /nfs/dbraw/zinc/97/82/75/562978275.db2.gz FJBICWCRPINASV-UHFFFAOYSA-N 1 0 464.591 3.417 1 0 JGAFRO CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC[NH+](C)CC4)cn3)nc2n(C2CCCC2)c1=O ZINC000013641693 562980280 /nfs/dbraw/zinc/98/02/80/562980280.db2.gz PBSZUBKCQUPZFE-UHFFFAOYSA-N 1 0 461.570 3.308 1 0 JGAFRO COc1ccc(I)c(Sc2nc3c(ncnc3N)n2CC[NH2+]CC(C)C)c1 ZINC000013679918 562984071 /nfs/dbraw/zinc/98/40/71/562984071.db2.gz KMJABBFGNSKIPW-UHFFFAOYSA-N 1 0 498.394 3.419 1 0 JGAFRO CC(C)OC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccc(I)cc1)[N@@H+]2C ZINC000013779951 562991710 /nfs/dbraw/zinc/99/17/10/562991710.db2.gz JATPTUHWDHERKN-VVLHAWIVSA-N 1 0 457.308 3.251 1 0 JGAFRO COCC[N@H+](C)CC[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000013827899 562998876 /nfs/dbraw/zinc/99/88/76/562998876.db2.gz HGCZFPHUJJBGOQ-LPDOIZGMSA-N 1 0 499.560 3.125 1 0 JGAFRO Cn1nnnc1-c1cccc(NC(=O)NC[C@H]2CCC[N@H+](CCCc3ccc(F)cc3)C2)c1 ZINC000013976028 563004969 /nfs/dbraw/zinc/00/49/69/563004969.db2.gz QQUPACWFQWPKMM-LJQANCHMSA-N 1 0 451.550 3.483 1 0 JGAFRO COCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C ZINC000014967535 563009448 /nfs/dbraw/zinc/00/94/48/563009448.db2.gz GAQKDGUJLINCJE-KAMZKSLDSA-N 1 0 496.689 3.182 1 0 JGAFRO C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OCC[NH+](C)C)cc4OC[C@H]32)CC1 ZINC000022582179 563017152 /nfs/dbraw/zinc/01/71/52/563017152.db2.gz NCOXQFRYWWZGEM-GRDZPNQDSA-N 1 0 490.648 3.460 1 0 JGAFRO C[C@H](CN1CCN(C[C@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927951 563017957 /nfs/dbraw/zinc/01/79/57/563017957.db2.gz KNHNIKFGCWUBOJ-ATIYNZHBSA-N 1 0 452.618 3.251 1 0 JGAFRO COc1cc(NC(C)=O)c(I)cc1C(=O)NCCCC[N@H+](C)C(C)C ZINC000028702482 563074613 /nfs/dbraw/zinc/07/46/13/563074613.db2.gz YACKDZLCLPXLMI-UHFFFAOYSA-N 1 0 461.344 3.108 1 0 JGAFRO CC(=O)Nc1ccc(CCN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000022938838 563019339 /nfs/dbraw/zinc/01/93/39/563019339.db2.gz LDTJNZDBCMEMGA-UHFFFAOYSA-N 1 0 471.609 3.500 1 0 JGAFRO CC(C)n1c2ccccc2n(C(=O)NCCN2CC[NH+](CCCOc3ccc(F)cc3)CC2)c1=O ZINC000022939336 563019390 /nfs/dbraw/zinc/01/93/90/563019390.db2.gz IFCNDOCGRVPNIK-UHFFFAOYSA-N 1 0 483.588 3.167 1 0 JGAFRO COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C(c1ccccc1)c1ccccc1 ZINC000025969419 563020648 /nfs/dbraw/zinc/02/06/48/563020648.db2.gz QMYNMXXHXAJNEI-HOFKKMOUSA-N 1 0 487.600 3.470 1 0 JGAFRO [NH3+]C1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)CC1 ZINC000026276259 563025273 /nfs/dbraw/zinc/02/52/73/563025273.db2.gz RNCGBSMCIDJURD-XMMPIXPASA-N 1 0 456.590 3.193 1 0 JGAFRO [NH3+]CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1 ZINC000026281206 563025385 /nfs/dbraw/zinc/02/53/85/563025385.db2.gz QOFVXCHWHWXKBR-VWLOTQADSA-N 1 0 471.605 3.314 1 0 JGAFRO CC(=O)OCC[N@H+](CCCNC(=O)OCc1ccccc1)CCNC(=O)OCc1ccccc1 ZINC000026385652 563026951 /nfs/dbraw/zinc/02/69/51/563026951.db2.gz HNBJSZSXOYOBNI-UHFFFAOYSA-N 1 0 471.554 3.094 1 0 JGAFRO CCOC(=O)CC1CC[NH+](C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000026476789 563028156 /nfs/dbraw/zinc/02/81/56/563028156.db2.gz BFXJFYKPCHAMBM-HSZRJFAPSA-N 1 0 492.576 3.432 1 0 JGAFRO C[NH+]1CCN(Cc2cccc(C(=O)OCN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)c2)CC1 ZINC000026509085 563029548 /nfs/dbraw/zinc/02/95/48/563029548.db2.gz XYLNFGFPRCTKAN-UHFFFAOYSA-N 1 0 498.583 3.044 1 0 JGAFRO COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COC[C@@]2(C1)OCC[NH2+][C@H]2c1ccc(F)cc1 ZINC000026568430 563029720 /nfs/dbraw/zinc/02/97/20/563029720.db2.gz RKQVTHFZZOFIFL-UPKQVVFYSA-N 1 0 493.461 3.433 1 0 JGAFRO CN1Cc2cccnc2[C@H](N2CCN(C(=O)CC3CC[NH2+]CC3)CC2)c2ccc(Cl)cc21 ZINC000026567706 563029794 /nfs/dbraw/zinc/02/97/94/563029794.db2.gz NODCPYXVSJJUMR-RUZDIDTESA-N 1 0 454.018 3.308 1 0 JGAFRO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](CCCc4ccccc4)CC3)[C@H]1CO2 ZINC000026646012 563031756 /nfs/dbraw/zinc/03/17/56/563031756.db2.gz WYFPZXUWZCKNMJ-BWKNWUBXSA-N 1 0 451.567 3.066 1 0 JGAFRO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccco4)CC3)[C@@H]1CO2 ZINC000026730711 563034151 /nfs/dbraw/zinc/03/41/51/563034151.db2.gz KSQAWHREGPMSBF-FJEUJEQTSA-N 1 0 453.539 3.129 1 0 JGAFRO C[N@H+](CCOc1cccc2ccccc21)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC000026747571 563035076 /nfs/dbraw/zinc/03/50/76/563035076.db2.gz VYHVWQNDXKISEQ-UHFFFAOYSA-N 1 0 476.620 3.119 1 0 JGAFRO COc1cc2c(cc1OC)CN(C(=O)C[N@@H+]1CCC[C@@H](COc3ccc4c(c3)OCO4)C1)CC2 ZINC000026825352 563035986 /nfs/dbraw/zinc/03/59/86/563035986.db2.gz NHHCBWWHZWJCEY-GOSISDBHSA-N 1 0 468.550 3.108 1 0 JGAFRO COc1cc2c(cc1OC)CN(C(=O)CC[N@@H+]1CCC[C@H](Oc3ccc4c(c3)OCO4)C1)CC2 ZINC000026829572 563036139 /nfs/dbraw/zinc/03/61/39/563036139.db2.gz MODBUKOBPMZQSG-NRFANRHFSA-N 1 0 468.550 3.251 1 0 JGAFRO CC(C)([NH3+])CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026971816 563038365 /nfs/dbraw/zinc/03/83/65/563038365.db2.gz ZLGBTIUULZTJPI-XMMPIXPASA-N 1 0 497.603 3.005 1 0 JGAFRO Cc1cc(-c2c(F)cc3c4nn(CC[NH2+]CCO)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1 ZINC000027406591 563043316 /nfs/dbraw/zinc/04/33/16/563043316.db2.gz UMYNSDJUTCOACR-UHFFFAOYSA-N 1 0 453.493 3.177 1 0 JGAFRO NC(=[NH2+])Nc1ccc([C@H]2C/C(=C/I)OC(=O)[C@@H]2NC(=O)c2ccccc2)cc1 ZINC000027427740 563044032 /nfs/dbraw/zinc/04/40/32/563044032.db2.gz XDKMLHUPRBBCGK-OIORMYRMSA-N 1 0 490.301 3.097 1 0 JGAFRO CC[C@@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1CC[NH2+]Cc1ccccc1 ZINC000027987952 563053820 /nfs/dbraw/zinc/05/38/20/563053820.db2.gz NWJPFGDQFLWPFI-GDLZYMKVSA-N 1 0 481.552 3.412 1 0 JGAFRO COc1cccc(-c2c3n(c(=O)n(C[C@@H]([NH3+])c4ccccc4)c2=O)[C@@H](c2ccccc2)CO3)c1 ZINC000028136546 563057589 /nfs/dbraw/zinc/05/75/89/563057589.db2.gz AFMDTFNICURUOZ-DHIUTWEWSA-N 1 0 455.514 3.367 1 0 JGAFRO COc1ccc(-c2nc(C(=O)N3CC[NH2+][C@@H](CCO)C3)sc2-c2ccc(OC)cc2)cc1 ZINC000028218375 563057819 /nfs/dbraw/zinc/05/78/19/563057819.db2.gz XANNQBWBSMQMDH-SFHVURJKSA-N 1 0 453.564 3.291 1 0 JGAFRO CC(C)([NH3+])C(=O)N[C@H](CCC1CCCCC1)C(=O)N1CCC2(C[S@@](=O)c3ccccc32)CC1 ZINC000028254631 563059120 /nfs/dbraw/zinc/05/91/20/563059120.db2.gz WYTAVJVHWGEFBI-PPGPUPIYSA-N 1 0 473.683 3.251 1 0 JGAFRO O=c1[nH]c(NCCC[NH2+]Cc2cc(Br)cc(Br)c2)nc2c1CCC2 ZINC000028360998 563061712 /nfs/dbraw/zinc/06/17/12/563061712.db2.gz OIBIQDZGRJHJRN-UHFFFAOYSA-N 1 0 456.182 3.375 1 0 JGAFRO COc1ccc(NCc2cncnc2)c(C(=O)NC2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000028524932 563067388 /nfs/dbraw/zinc/06/73/88/563067388.db2.gz TXMNJORWSRBZPA-UHFFFAOYSA-N 1 0 475.549 3.220 1 0 JGAFRO COc1ccc(NCc2cncn2C)c(C(=O)NC2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000028526309 563067898 /nfs/dbraw/zinc/06/78/98/563067898.db2.gz WANRDDNBDWTNAM-UHFFFAOYSA-N 1 0 477.565 3.164 1 0 JGAFRO COc1ccc(CC[NH2+]CC(=O)N(CCC(c2ccccc2)c2ccccc2)CC(N)=O)cc1 ZINC000028640236 563072169 /nfs/dbraw/zinc/07/21/69/563072169.db2.gz CGACKYVBGXHPNT-UHFFFAOYSA-N 1 0 459.590 3.363 1 0 JGAFRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1OC)c2=O ZINC000028640964 563072284 /nfs/dbraw/zinc/07/22/84/563072284.db2.gz XVEPJFIVQHHILT-NRFANRHFSA-N 1 0 478.593 3.131 1 0 JGAFRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(OC)c1)c2=O 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COc1ccc2cc1-c1cc(ccc1OC)[C@@H]1C[C@H](O)[C@@H](O)[C@@H]3CCC[C@H](C[C@H](O)CC2)[N@@H+]13 ZINC000085511847 560073730 /nfs/dbraw/zinc/07/37/30/560073730.db2.gz NHAMBFHTELHJSW-PGDLMALPSA-N 1 0 453.579 3.458 1 0 biogenic,in-vitro JGAFRO Oc1ccc2c3c1O[C@H]1c4ncc(Br)cc4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000001493849 562920437 /nfs/dbraw/zinc/92/04/37/562920437.db2.gz ULFVJHBRVHYWSF-LMDOGRNLSA-N 1 0 455.352 3.249 1 0 JGAFRO CC(C)([NH3+])C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC(=O)c3ccccc32)CC1 ZINC000001545195 562921008 /nfs/dbraw/zinc/92/10/08/562921008.db2.gz CXXGJFDTPWYQNM-HSZRJFAPSA-N 1 0 461.606 3.378 1 0 JGAFRO C[C@H]1C[N@H+](C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])CC[C@@]1(C)c1cccc(O)c1 ZINC000006718195 562938188 /nfs/dbraw/zinc/93/81/88/562938188.db2.gz NJMRZSKWGQAAIB-DVUKNSKVSA-N 1 0 481.637 3.159 1 0 JGAFRO COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc2)cc1 ZINC000009833327 562956953 /nfs/dbraw/zinc/95/69/53/562956953.db2.gz PQOVSNBNAYTGOX-BGYRXZFFSA-N 1 0 473.639 3.272 3 0 JGAFRO CC(=O)c1cccc(NC(=O)NCCC[N@@H+]2CC[C@H](Cc3ccccc3)C[C@@H]2C(C)(O)O)c1 ZINC000013443650 562963850 /nfs/dbraw/zinc/96/38/50/562963850.db2.gz NXVAVZFJAUFMKI-ZJSXRUAMSA-N 1 0 453.583 3.425 1 0 JGAFRO C/C(=C1\CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O)c1cccc(C(N)=[NH2+])c1 ZINC000013487190 562967619 /nfs/dbraw/zinc/96/76/19/562967619.db2.gz GTJWRWANTXNWBO-QNGOZBTKSA-N 1 0 474.542 3.022 1 0 JGAFRO CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCC[NH+](C)C)cc1 ZINC000013490292 562969278 /nfs/dbraw/zinc/96/92/78/562969278.db2.gz IGMHULHXAVBOIX-DEOSSOPVSA-N 1 0 470.614 3.496 1 0 JGAFRO Cn1nnc(-c2ccc3c(c2)c(C2CC[NH+](CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1 ZINC000013493002 562970039 /nfs/dbraw/zinc/97/00/39/562970039.db2.gz USCDVFNXTCISHV-UHFFFAOYSA-N 1 0 488.571 3.165 1 0 JGAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(NC3CCC3)nc(Cl)c2-c2ccccc2)cc1 ZINC000013527002 562971669 /nfs/dbraw/zinc/97/16/69/562971669.db2.gz VZWRMPXNNHXNHC-UHFFFAOYSA-N 1 0 464.957 3.129 1 0 JGAFRO [NH3+]CC1CCC(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)CC1 ZINC000013588642 562977655 /nfs/dbraw/zinc/97/76/55/562977655.db2.gz LUBQEJPIFDGWBL-VZTJNBFISA-N 1 0 476.621 3.098 1 0 JGAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000013641415 562980163 /nfs/dbraw/zinc/98/01/63/562980163.db2.gz OMOISEIVOKVZLB-DEOSSOPVSA-N 1 0 477.992 3.342 1 0 JGAFRO Cc1cc(O)cc(C)c1C[C@@H]([NH3+])CN1Cc2ccccc2C[C@@H](NC(=O)Cc2ccccc2)C1=O ZINC000013644502 562980577 /nfs/dbraw/zinc/98/05/77/562980577.db2.gz QRIQVBATGIEMJM-SHQCIBLASA-N 1 0 471.601 3.191 1 0 JGAFRO CC(=O)Nc1cccc(N2CC[NH+](CCCCN(C)S(=O)(=O)CC3CCCCC3)CC2)c1 ZINC000013703864 562984666 /nfs/dbraw/zinc/98/46/66/562984666.db2.gz TYHOTEDHXUXEPY-UHFFFAOYSA-N 1 0 464.676 3.389 1 0 JGAFRO Cn1c(=O)nc2[nH]c3ccc(OCCCC(=O)N4CC[NH+](CC5CCCCC5)CC4)cc3cc1-2 ZINC000013725905 562984803 /nfs/dbraw/zinc/98/48/03/562984803.db2.gz KTPVZTFYQSNBBA-UHFFFAOYSA-N 1 0 465.598 3.298 1 0 JGAFRO CCOC(=O)[C@@H](Oc1ccc2c(c1)CN(C(N)=[NH2+])CC2)c1ccc(OC2CCN(C(C)=O)CC2)cc1 ZINC000013782194 562992304 /nfs/dbraw/zinc/99/23/04/562992304.db2.gz CHQXLRNPLPTCQO-VWLOTQADSA-N 1 0 494.592 3.011 1 0 JGAFRO CCOC(=O)[C@H](Oc1ccc2c(c1)CN(C(N)=[NH2+])CC2)c1ccc(OC2CCN(C(C)=O)CC2)cc1 ZINC000013782195 562992375 /nfs/dbraw/zinc/99/23/75/562992375.db2.gz CHQXLRNPLPTCQO-RUZDIDTESA-N 1 0 494.592 3.011 1 0 JGAFRO COC(=O)c1ccc(C(=O)N2CCC(C[NH2+]Cc3cccc(-n4cccn4)n3)CC2)cc1Cl ZINC000013782338 562992525 /nfs/dbraw/zinc/99/25/25/562992525.db2.gz RTKCIBKXVXSEEU-UHFFFAOYSA-N 1 0 467.957 3.349 1 0 JGAFRO COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(C(N)=O)cc43)CC2)cc1N1CC[NH+](C)CC1 ZINC000013806248 562995227 /nfs/dbraw/zinc/99/52/27/562995227.db2.gz BWSZPXLKWNGQFZ-UHFFFAOYSA-N 1 0 490.608 3.439 1 0 JGAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC[NH+](C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013827875 562998809 /nfs/dbraw/zinc/99/88/09/562998809.db2.gz PHFBMXIUJZFCBY-HRULMYSOSA-N 1 0 455.507 3.108 1 0 JGAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1ccccc1 ZINC000013863375 563003362 /nfs/dbraw/zinc/00/33/62/563003362.db2.gz VMTCEUXGAGRBNX-OZXSUGGESA-N 1 0 457.574 3.262 1 0 JGAFRO Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=[NH2+])NO)c2)n1 ZINC000014969374 563009536 /nfs/dbraw/zinc/00/95/36/563009536.db2.gz PXWUQDADEQRCGM-UHFFFAOYSA-N 1 0 490.545 3.052 1 0 JGAFRO CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNC(=O)C[C@@H]2CCC[NH2+]2)cc1 ZINC000014974819 563010125 /nfs/dbraw/zinc/01/01/25/563010125.db2.gz NZARGXNGHFPICY-INIZCTEOSA-N 1 0 497.983 3.316 1 0 JGAFRO O[C@@H](CSc1ncnc2[nH]cnc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022935756 563019028 /nfs/dbraw/zinc/01/90/28/563019028.db2.gz OOJSHQPKZJMOHL-OAQYLSRUSA-N 1 0 460.607 3.213 1 0 JGAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(Br)c[nH]3)cc2)cc1OC ZINC000026014610 563021784 /nfs/dbraw/zinc/02/17/84/563021784.db2.gz PMSQBOXWSLBYFG-KRWDZBQOSA-N 1 0 476.371 3.428 1 0 JGAFRO Cc1ccc2c(c1)oc(=O)n2C1CC[NH+](CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1 ZINC000026500012 563029063 /nfs/dbraw/zinc/02/90/63/563029063.db2.gz DPYCKGUROJUFMM-UHFFFAOYSA-N 1 0 469.563 3.165 1 0 JGAFRO CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H]([NH3+])Cc2ccccc2)CSC1(C)C ZINC000026655960 563032383 /nfs/dbraw/zinc/03/23/83/563032383.db2.gz FQSQKQDPKNNBHG-FDFHNCONSA-N 1 0 497.661 3.377 1 0 JGAFRO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](CC4=Cc5ccccc5C4)CC3)[C@H]1CO2 ZINC000026655841 563032390 /nfs/dbraw/zinc/03/23/90/563032390.db2.gz AQDOXXILINNVJB-ATIYNZHBSA-N 1 0 461.562 3.073 1 0 JGAFRO O=C(O[C@@H]1C[NH+]2CCC1(I)CC2)C(O)(c1ccccc1)c1ccccc1 ZINC000026743600 563034882 /nfs/dbraw/zinc/03/48/82/563034882.db2.gz CJQWXEQWQJZZTN-GOSISDBHSA-N 1 0 463.315 3.118 1 0 JGAFRO COc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c(OC)c1 ZINC000026821109 563035671 /nfs/dbraw/zinc/03/56/71/563035671.db2.gz NVONZDIGDZLDEV-URXFXBBRSA-N 1 0 486.590 3.388 1 0 JGAFRO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)N1CCC(c2ccccc2)CC1 ZINC000026963035 563038180 /nfs/dbraw/zinc/03/81/80/563038180.db2.gz LWEZEUXODMOMMP-SANMLTNESA-N 1 0 480.634 3.484 1 0 JGAFRO COc1cc(N)c(I)cc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000027331102 563043134 /nfs/dbraw/zinc/04/31/34/563043134.db2.gz QUOCGIZMMILLIM-UHFFFAOYSA-N 1 0 465.335 3.276 1 0 JGAFRO CCOC(=O)C1=C(COCC[NH2+]C(C)(C)C(N)=O)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000027655991 563049164 /nfs/dbraw/zinc/04/91/64/563049164.db2.gz SVBRWGYRLTVVPJ-ABDBUPHLSA-N 1 0 493.988 3.001 1 0 JGAFRO CCOC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)[NH3+] ZINC000027865453 563052334 /nfs/dbraw/zinc/05/23/34/563052334.db2.gz QUYLXFWVJURBHP-BJKOFHAPSA-N 1 0 492.620 3.003 1 0 JGAFRO COc1ccc(CC[N@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2-n2cccc2)cc1OC ZINC000028009144 563054670 /nfs/dbraw/zinc/05/46/70/563054670.db2.gz MNGGWDUGIDYELI-UHFFFAOYSA-N 1 0 473.595 3.419 1 0 JGAFRO NC(=[NH2+])c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3F)cc2)c1 ZINC000028105456 563056256 /nfs/dbraw/zinc/05/62/56/563056256.db2.gz KCKWHBLMZPJQSZ-UHFFFAOYSA-N 1 0 459.478 3.371 1 0 JGAFRO CC(C)([NH3+])CC(=O)N[C@H]1Cc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O ZINC000028258850 563059315 /nfs/dbraw/zinc/05/93/15/563059315.db2.gz WMMAAHFKONTAMD-QHCPKHFHSA-N 1 0 495.587 3.235 1 0 JGAFRO CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](C[NH+]1CCCC1)c1cccc(NS(N)(=O)=O)c1 ZINC000028367493 563062133 /nfs/dbraw/zinc/06/21/33/563062133.db2.gz ZJPMUKPFGLTOJI-HXUWFJFHSA-N 1 0 484.544 3.159 1 0 JGAFRO COC(=O)CN1Cc2ccccc2N(C2CC[NH+](C3CCC(C(C)C)CC3)CC2)S1(=O)=O ZINC000028391022 563063558 /nfs/dbraw/zinc/06/35/58/563063558.db2.gz LHUZUUOHCWKFDO-UHFFFAOYSA-N 1 0 463.644 3.406 1 0 JGAFRO NC(=[NH2+])COc1cccc(CN2C[C@H]3[C@@H](CC=C[C@@H]3NC(=O)c3ccc(Cl)s3)C2=O)c1 ZINC000028526975 563068103 /nfs/dbraw/zinc/06/81/03/563068103.db2.gz OOJSRSLUMZHMDO-IKGGRYGDSA-N 1 0 458.971 3.049 1 0 JGAFRO NC(=[NH2+])COc1cccc(CN2C[C@@H]3[C@@H](CC=C[C@@H]3NC(=O)c3ccc(Cl)s3)C2=O)c1 ZINC000028526977 563068115 /nfs/dbraw/zinc/06/81/15/563068115.db2.gz OOJSRSLUMZHMDO-ZACQAIPSSA-N 1 0 458.971 3.049 1 0 JGAFRO C[N@H+](Cc1ccc(Br)cc1F)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000028572371 563071296 /nfs/dbraw/zinc/07/12/96/563071296.db2.gz IDPAIVFIHZFMIL-LJQANCHMSA-N 1 0 455.278 3.478 1 0 JGAFRO C[N@H+](Cc1cccc(I)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000028572184 563071216 /nfs/dbraw/zinc/07/12/16/563071216.db2.gz QKCADTVKNQTCPX-IBGZPJMESA-N 1 0 484.288 3.181 1 0 JGAFRO C[N@H+](Cc1cccc(I)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000028572183 563071228 /nfs/dbraw/zinc/07/12/28/563071228.db2.gz QKCADTVKNQTCPX-LJQANCHMSA-N 1 0 484.288 3.181 1 0 JGAFRO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O ZINC000028640154 563072142 /nfs/dbraw/zinc/07/21/42/563072142.db2.gz FKCDNDBJVOQPJB-HXUWFJFHSA-N 1 0 468.985 3.386 1 0 in-vivo JGAFRO CCCC[NH2+]CCCCNC(=O)c1cc(I)c(NC(C)=O)cc1OC ZINC000028702528 563074611 /nfs/dbraw/zinc/07/46/11/563074611.db2.gz IOSOQBWDLGVQSI-UHFFFAOYSA-N 1 0 461.344 3.158 1 0 JGAFRO COc1cc(CN2CCc3cc(OC)c(OC)cc3C2)cc2cc(C(=O)NCC[NH+](C)C)oc21 ZINC000028878126 563084579 /nfs/dbraw/zinc/08/45/79/563084579.db2.gz MQFUCXYSJDBVFK-UHFFFAOYSA-N 1 0 467.566 3.308 1 0 JGAFRO O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CC[C@H](CNS(=O)(=O)/C=C/c2cccc(Cl)c2)C1 ZINC000028955914 563088237 /nfs/dbraw/zinc/08/82/37/563088237.db2.gz ZUYVIOMDCLIRQS-YWMGUWEJSA-N 1 0 489.041 3.390 1 0 JGAFRO O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CC[C@H](CNS(=O)(=O)/C=C/c2ccc(Cl)cc2)C1 ZINC000028955923 563088245 /nfs/dbraw/zinc/08/82/45/563088245.db2.gz XHXZUIDOGUXHJF-NXZBIGBUSA-N 1 0 489.041 3.390 1 0 JGAFRO O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CC[C@@H](CNS(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000028955903 563088269 /nfs/dbraw/zinc/08/82/69/563088269.db2.gz KQUYLEOONKODJN-FQEVSTJZSA-N 1 0 478.618 3.278 1 0 JGAFRO COc1cc2c(cc1N1CC[NH2+][C@@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2 ZINC000028960748 563088926 /nfs/dbraw/zinc/08/89/26/563088926.db2.gz CSVAMLDUAFBVNO-INIZCTEOSA-N 1 0 470.620 3.368 1 0 JGAFRO [NH3+][C@H]1C[C@@H](C[NH+]2CCCC2)N(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C1 ZINC000029342939 563101211 /nfs/dbraw/zinc/10/12/11/563101211.db2.gz XANCPXFYCVCVJT-HOTGVXAUSA-N 1 0 486.494 3.108 1 0 JGAFRO O=c1cc(-c2ccccc2)oc2cc(OC[C@@H](O)C[NH2+]C[C@H](O)COc3ccccc3)ccc12 ZINC000029554277 563106527 /nfs/dbraw/zinc/10/65/27/563106527.db2.gz ROBKDTRRRYSYOW-SFTDATJTSA-N 1 0 461.514 3.229 1 0 JGAFRO O=C(C[NH2+]CCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 ZINC000029562571 563107186 /nfs/dbraw/zinc/10/71/86/563107186.db2.gz UIVPNSLULJQHMB-MHZLTWQESA-N 1 0 468.601 3.386 1 0 JGAFRO C[C@H]([NH3+])CCCC[C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)N1CCCCC1 ZINC000029568844 563107556 /nfs/dbraw/zinc/10/75/56/563107556.db2.gz BWXYFPYACHVHRX-SIKLNZKXSA-N 1 0 474.671 3.473 1 0 JGAFRO CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(N)=[NH2+])cc1)CC2(CCC)CCC ZINC000034073250 563111969 /nfs/dbraw/zinc/11/19/69/563111969.db2.gz HODMEEMQMYLKEW-FQEVSTJZSA-N 1 0 452.603 3.448 1 0 JGAFRO CNC(=O)c1ncn2c1COc1c(CC[NH+]3CCN(c4cccc5nc(C)ccc54)CC3)cccc1-2 ZINC000034637755 563114306 /nfs/dbraw/zinc/11/43/06/563114306.db2.gz APQBIBMHRHYQIJ-UHFFFAOYSA-N 1 0 482.588 3.346 1 0 JGAFRO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Cl)cc1 ZINC000034801551 563115569 /nfs/dbraw/zinc/11/55/69/563115569.db2.gz KAALXKXXWZCFLC-NRFANRHFSA-N 1 0 476.982 3.418 1 0 JGAFRO O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1)CCC[NH2+]C2 ZINC000035261452 563119590 /nfs/dbraw/zinc/11/95/90/563119590.db2.gz ZYCFBABWCPIMQP-MZEUMTGBSA-N 1 0 452.001 3.133 1 0 JGAFRO COc1ccc2nccc(N3CC[C@H](SCC[NH2+]Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000035834574 563120665 /nfs/dbraw/zinc/12/06/65/563120665.db2.gz IUVOTHWPMIKARN-INIZCTEOSA-N 1 0 482.635 3.179 1 0 JGAFRO CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1 ZINC000035873569 563120994 /nfs/dbraw/zinc/12/09/94/563120994.db2.gz DQWSENNLMPJNRJ-WHLIWEHUSA-N 1 0 498.590 3.337 1 0 in-vivo JGAFRO O=C(NC1CC[NH+]([C@H]2CCc3cc4oc(=O)[nH]c4cc32)CC1)c1cc(=O)c2ccc(F)cc2o1 ZINC000036351761 563127079 /nfs/dbraw/zinc/12/70/79/563127079.db2.gz ZZUJEMNDSKZYLV-IBGZPJMESA-N 1 0 463.465 3.248 1 0 JGAFRO Cc1nnc(SCC(=O)Nc2ccc(CN3CC[NH+](C)CC3)cc2C)n1-c1ccccc1 ZINC000038151349 563132357 /nfs/dbraw/zinc/13/23/57/563132357.db2.gz NCUOTEHZEQAFPV-UHFFFAOYSA-N 1 0 450.612 3.362 1 0 JGAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(CCc3ccccc3O2)C1 ZINC000038157271 563132699 /nfs/dbraw/zinc/13/26/99/563132699.db2.gz UMYPPGBOOAJIKE-LXFBAYGMSA-N 1 0 474.605 3.319 1 0 JGAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC2(Cc3ccccc3C2)C1 ZINC000038157279 563132769 /nfs/dbraw/zinc/13/27/69/563132769.db2.gz BOSKKDVVDONTDC-XMMPIXPASA-N 1 0 458.606 3.340 1 0 JGAFRO Cc1ncnc(Nc2n[nH]c3c2CN(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)C3(C)C)c1F ZINC000038210822 563133180 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563196480 /nfs/dbraw/zinc/19/64/80/563196480.db2.gz OJZXMIJRTCOCAJ-QDXDGFHRSA-N 1 0 486.612 3.497 1 0 JGAFRO C[NH2+]CCNCc1ccc2c(c1)n1nc(C(F)(F)F)cc1c(=O)n2Cc1ccccc1OC ZINC000049021658 563197740 /nfs/dbraw/zinc/19/77/40/563197740.db2.gz IQABLZHKDBHKNU-UHFFFAOYSA-N 1 0 459.472 3.034 1 0 JGAFRO COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(C[NH2+]CCN(C)C)c1 ZINC000049031536 563197781 /nfs/dbraw/zinc/19/77/81/563197781.db2.gz FXLWJDRJEOSRRE-UHFFFAOYSA-N 1 0 475.515 3.481 1 0 JGAFRO C[NH+](C)CCCNC(=O)c1ccc2c(c1)C[C@@H](c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2 ZINC000049052915 563200180 /nfs/dbraw/zinc/20/01/80/563200180.db2.gz AKTJYVOKJFGMFU-LJQANCHMSA-N 1 0 471.565 3.002 1 0 JGAFRO C[NH2+]CCNCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)ccc1F ZINC000049089405 563201900 /nfs/dbraw/zinc/20/19/00/563201900.db2.gz BWKYDBKPOJUVGC-UHFFFAOYSA-N 1 0 479.478 3.278 1 0 JGAFRO CC(C)NC(=O)Cn1c(=O)c2cc(N(C)C3CC[NH+](C)CC3)cn2cc1-c1cccc(Cl)c1 ZINC000058582775 563207833 /nfs/dbraw/zinc/20/78/33/563207833.db2.gz UQPIMRMVNZNEAO-UHFFFAOYSA-N 1 0 470.017 3.476 1 0 JGAFRO [NH3+]CCCNC(=O)c1c2c(sc1NC(=O)Cn1nc(C(F)(F)F)c3c1CCCC3)CCCC2 ZINC000058638867 563208600 /nfs/dbraw/zinc/20/86/00/563208600.db2.gz PLZLSUZBJUOGBC-UHFFFAOYSA-N 1 0 483.560 3.438 1 0 in-vitro JGAFRO O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)N[C@@H]1CC[NH2+]C1)CCCC2 ZINC000058660649 563208614 /nfs/dbraw/zinc/20/86/14/563208614.db2.gz CFYCEUGQUDABFL-CYBMUJFWSA-N 1 0 495.571 3.451 1 0 in-vitro JGAFRO C[NH+]1CCN(c2ccc(NC(=O)c3c(=O)[nH]ccc3NC[C@@H](O)c3cccc(Cl)c3)cc2)CC1 ZINC000059031278 563208718 /nfs/dbraw/zinc/20/87/18/563208718.db2.gz TUKPPSIVXDZORW-JOCHJYFZSA-N 1 0 481.984 3.178 1 0 JGAFRO CCc1nc2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(CC)CC[NH+](C)C ZINC000061907083 563210540 /nfs/dbraw/zinc/21/05/40/563210540.db2.gz UJXAVQQTAODNNM-UHFFFAOYSA-N 1 0 480.613 3.004 3 0 JGAFRO CC(C)C[NH+]1CCC(n2nnnc2CCCCOc2ccc3[nH]c4nc(=O)[nH]c-4cc3c2)CC1 ZINC000003809131 562928700 /nfs/dbraw/zinc/92/87/00/562928700.db2.gz HBQKKFACQRPHGJ-UHFFFAOYSA-N 1 0 464.574 3.086 1 0 JGAFRO NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2cccc3ccccc32)C(=O)N2CCCCC2)c1 ZINC000003834143 562929540 /nfs/dbraw/zinc/92/95/40/562929540.db2.gz SFYGGBIILXMJDK-QFIPXVFZSA-N 1 0 464.591 3.026 1 0 JGAFRO NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1 ZINC000003834135 562929583 /nfs/dbraw/zinc/92/95/83/562929583.db2.gz AVOGZFCXVGYVQZ-QHCPKHFHSA-N 1 0 464.591 3.026 1 0 JGAFRO O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CC[NH2+]CC3)nc2n1Cc1ccc(F)cc1 ZINC000004238410 562932890 /nfs/dbraw/zinc/93/28/90/562932890.db2.gz GBQOHTRRLSBCND-UHFFFAOYSA-N 1 0 450.905 3.104 1 0 JGAFRO CCOC(=O)N1CCC(N2Cc3cccc(C(=O)N4CC[NH+](C5CCCCC5)CC4)c3C2=O)CC1 ZINC000006577324 562937669 /nfs/dbraw/zinc/93/76/69/562937669.db2.gz CQUKOBWOXWKPER-UHFFFAOYSA-N 1 0 482.625 3.354 3 0 JGAFRO C[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1 ZINC000006718722 562938274 /nfs/dbraw/zinc/93/82/74/562938274.db2.gz CAQRLZFEWBTCCO-GOSISDBHSA-N 1 0 458.566 3.060 1 0 JGAFRO CC[N@@H+]1CCC[C@H]1Cn1c2nc(C)nc(N(CCOC)CCOC)c2nc1-c1ccccc1 ZINC000008017572 562938479 /nfs/dbraw/zinc/93/84/79/562938479.db2.gz CDJHGTSUBMACEA-NRFANRHFSA-N 1 0 452.603 3.385 1 0 JGAFRO COc1cccc(CN2C(=O)N[C@](C)(C3CC[NH+](Cc4cccc(O)c4)CC3)C2=O)c1OC ZINC000011996029 562958352 /nfs/dbraw/zinc/95/83/52/562958352.db2.gz SNFMUFCJXKQHBU-RUZDIDTESA-N 1 0 453.539 3.132 1 0 JGAFRO COC(=O)C[C@H]1c2cc(F)cc(F)c2S(=O)(=O)N1C1CC[NH+](Cc2ccccc2)CC1 ZINC000012478554 562960198 /nfs/dbraw/zinc/96/01/98/562960198.db2.gz IIBPMTCQBYUKSJ-FQEVSTJZSA-N 1 0 450.507 3.238 3 0 JGAFRO CS(=O)(=O)N(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)c1ccc(C(=O)N2CCCC2)cc1 ZINC000013487649 562967814 /nfs/dbraw/zinc/96/78/14/562967814.db2.gz KXVRSHZACRXESJ-UHFFFAOYSA-N 1 0 450.564 3.326 1 0 JGAFRO Nc1cc(C2=[NH+]O[C@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)ccc1Cl ZINC000013489889 562969023 /nfs/dbraw/zinc/96/90/23/562969023.db2.gz JNASBJFBNVLJII-FQEVSTJZSA-N 1 0 470.938 3.368 1 0 JGAFRO O=C(N[C@H]1C[NH+]2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc(Cl)c4)CC3)nc21 ZINC000013539233 562972987 /nfs/dbraw/zinc/97/29/87/562972987.db2.gz WTFRNKCJUFILJI-QHCPKHFHSA-N 1 0 479.028 3.363 1 0 JGAFRO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@H+](CCCOc3ccc4c(c3)OCCO4)C1)CC2 ZINC000013558957 562974620 /nfs/dbraw/zinc/97/46/20/562974620.db2.gz UBGRSJOFZNKUGO-HXUWFJFHSA-N 1 0 482.577 3.407 1 0 JGAFRO [NH3+]CCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCCCCNC1=O ZINC000013583414 562976156 /nfs/dbraw/zinc/97/61/56/562976156.db2.gz NUMGTAZEZUDGNC-YADHBBJMSA-N 1 0 454.656 3.265 1 0 JGAFRO Cn1c2ncn(CCC[NH+]3CCC(C(c4ccccc4)c4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000013603627 562978548 /nfs/dbraw/zinc/97/85/48/562978548.db2.gz YJWWBNSDIIFYRN-UHFFFAOYSA-N 1 0 471.605 3.368 1 0 JGAFRO C[C@H]1CCCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000013782558 562992654 /nfs/dbraw/zinc/99/26/54/562992654.db2.gz QWYULBQCYGUSGL-MHECFPHRSA-N 1 0 478.618 3.272 1 0 JGAFRO COc1cc([C@@H]2SCC(=O)N2CCC[N@H+](C)CCOc2ccc3c(c2)OCO3)cc(OC)c1O ZINC000013799715 562993745 /nfs/dbraw/zinc/99/37/45/562993745.db2.gz AZMSQLYJTKIYTH-DEOSSOPVSA-N 1 0 490.578 3.113 1 0 JGAFRO CN(C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)S(=O)(=O)c1ccccc1 ZINC000013802498 562994358 /nfs/dbraw/zinc/99/43/58/562994358.db2.gz IFTFRKXQTPMNTF-UHFFFAOYSA-N 1 0 478.622 3.466 1 0 JGAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5ncc(C)nc5sc4c3=O)C[C@@H]21 ZINC000013807911 562995473 /nfs/dbraw/zinc/99/54/73/562995473.db2.gz UHWMKXZEHKUXCT-WMLDXEAASA-N 1 0 463.563 3.086 1 0 JGAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5cc(C(N)=O)ccc5sc4c3=O)C[C@@H]21 ZINC000013807878 562995488 /nfs/dbraw/zinc/99/54/88/562995488.db2.gz PASJPUZERLARRR-HNAYVOBHSA-N 1 0 490.585 3.086 1 0 JGAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCC[NH+](C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013827884 562998847 /nfs/dbraw/zinc/99/88/47/562998847.db2.gz PSECNRFMEKUOMX-PQKADMFESA-N 1 0 469.534 3.498 1 0 JGAFRO C[NH+](C)CCCNC(=O)/C=C/C(=O)Nc1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000013861830 563002700 /nfs/dbraw/zinc/00/27/00/563002700.db2.gz IDQAZRHOHYFAOQ-BQYQJAHWSA-N 1 0 498.385 3.094 1 0 JGAFRO Cc1c(NCC[NH+](C)C)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(Br)c32)CC1 ZINC000013987191 563005489 /nfs/dbraw/zinc/00/54/89/563005489.db2.gz GPNUVUGMFDKAJH-UHFFFAOYSA-N 1 0 493.841 3.377 1 0 JGAFRO C[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1 ZINC000014951642 563007226 /nfs/dbraw/zinc/00/72/26/563007226.db2.gz CAQRLZFEWBTCCO-SFHVURJKSA-N 1 0 458.566 3.060 1 0 JGAFRO C[C@@H]1CCC[C@H](C)[N@H+]1CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 ZINC000015943798 563012641 /nfs/dbraw/zinc/01/26/41/563012641.db2.gz AKJYPSYIENCAAT-OYRHEFFESA-N 1 0 486.620 3.404 3 0 JGAFRO CN[C@@H]([NH3+])c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 ZINC000019332374 563014893 /nfs/dbraw/zinc/01/48/93/563014893.db2.gz OCIMTGNIBJZERZ-IZZNHLLZSA-N 1 0 494.661 3.309 1 0 JGAFRO CC[C@@H](C)[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)CC1 ZINC000020239657 563015865 /nfs/dbraw/zinc/01/58/65/563015865.db2.gz OYGCTOOVQVTTTR-LKGOPFMKSA-N 1 0 490.626 3.090 3 0 JGAFRO CCC[NH+]1CCN(CCCNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2cccc2)CC1 ZINC000020559410 563016228 /nfs/dbraw/zinc/01/62/28/563016228.db2.gz JWVDTKJTKXOINC-UHFFFAOYSA-N 1 0 452.578 3.258 1 0 JGAFRO C[C@@H](c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1)N1CCN(C2CC[NH2+]CC2)C[C@H]1C ZINC000022924609 563017503 /nfs/dbraw/zinc/01/75/03/563017503.db2.gz KSVDOWBNBPBIBU-MOPGFXCFSA-N 1 0 471.623 3.067 1 0 JGAFRO COc1ccc(C(=O)N[C@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccccc2N(C)C)cc1 ZINC000026377148 563026310 /nfs/dbraw/zinc/02/63/10/563026310.db2.gz BUOSCOPJYMDWTM-VWLOTQADSA-N 1 0 466.626 3.469 1 0 JGAFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC1 ZINC000026495873 563028764 /nfs/dbraw/zinc/02/87/64/563028764.db2.gz YGPKJFYMSVJDNW-UHFFFAOYSA-N 1 0 491.009 3.472 1 0 JGAFRO COC(=O)NC1CC[NH+](CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026499712 563029040 /nfs/dbraw/zinc/02/90/40/563029040.db2.gz AAOGRFLITNLSTM-OAQYLSRUSA-N 1 0 459.612 3.301 1 0 JGAFRO O[C@H](Cn1cnc2c1ncnc2Cl)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026577558 563030789 /nfs/dbraw/zinc/03/07/89/563030789.db2.gz DLDRPGOUVROVGQ-NRFANRHFSA-N 1 0 462.985 3.248 1 0 JGAFRO COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c(OC)c1 ZINC000026821104 563035663 /nfs/dbraw/zinc/03/56/63/563035663.db2.gz NVONZDIGDZLDEV-QPPBQGQZSA-N 1 0 486.590 3.388 1 0 JGAFRO C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000027200237 563041362 /nfs/dbraw/zinc/04/13/62/563041362.db2.gz MECCFJNOAIXQAY-MRXNPFEDSA-N 1 0 458.522 3.222 1 0 JGAFRO NC(=[NH2+])Nc1ccc([C@@H]2C/C(=C/I)OC(=O)[C@@H]2NC(=O)c2ccccc2)cc1 ZINC000027427735 563044010 /nfs/dbraw/zinc/04/40/10/563044010.db2.gz XDKMLHUPRBBCGK-CZAONCGOSA-N 1 0 490.301 3.097 1 0 JGAFRO CC[NH+](CC)CCN1c2cc(C(N)=O)cc(C(F)(F)F)c2[C@](O)(c2cccc(Cl)c2)C1=O ZINC000028337265 563060129 /nfs/dbraw/zinc/06/01/29/563060129.db2.gz VAWMKVFGBRIXPW-OAQYLSRUSA-N 1 0 469.891 3.382 1 0 JGAFRO O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCC[N@H+]1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000028529480 563068403 /nfs/dbraw/zinc/06/84/03/563068403.db2.gz MVDIHPTYPOOXGQ-FIXSFTCYSA-N 1 0 467.639 3.099 1 0 JGAFRO CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C[NH2+]C3CCCC3)cc2)cc1 ZINC000028571987 563071183 /nfs/dbraw/zinc/07/11/83/563071183.db2.gz ILTZJBWIYYDRAY-UHFFFAOYSA-N 1 0 466.611 3.356 1 0 JGAFRO CC(C)(C)c1nc(N2CC[NH+](CCCCn3ccc(O)cc3=O)CC2)cc(C(F)(F)F)n1 ZINC000028572198 563071267 /nfs/dbraw/zinc/07/12/67/563071267.db2.gz OUPQTELARLPZBM-UHFFFAOYSA-N 1 0 453.509 3.263 1 0 JGAFRO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1Cl)c2=O ZINC000028640471 563072156 /nfs/dbraw/zinc/07/21/56/563072156.db2.gz WYMDNEGKUKIJMG-KRWDZBQOSA-N 1 0 468.985 3.386 1 0 JGAFRO CC(=O)CCC(=O)NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000028714017 563077457 /nfs/dbraw/zinc/07/74/57/563077457.db2.gz VOSAOCRDMWAQST-UHFFFAOYSA-N 1 0 460.022 3.183 1 0 JGAFRO O=C1CC[N@H+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CCN1 ZINC000028817176 563079738 /nfs/dbraw/zinc/07/97/38/563079738.db2.gz BOURCKXZYDOVSP-UHFFFAOYSA-N 1 0 484.539 3.332 1 0 JGAFRO COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2)c2cc(C(=O)NCC(C)(C)[NH3+])oc21 ZINC000028878066 563084535 /nfs/dbraw/zinc/08/45/35/563084535.db2.gz JYEPTVGXWUQMKF-UHFFFAOYSA-N 1 0 467.566 3.484 1 0 JGAFRO Cc1cncc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCC([NH3+])CC6)c45)ccc32)c1 ZINC000028903161 563086421 /nfs/dbraw/zinc/08/64/21/563086421.db2.gz WUPUQIUJIDRWAX-UHFFFAOYSA-N 1 0 467.581 3.497 1 0 JGAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950323 563086949 /nfs/dbraw/zinc/08/69/49/563086949.db2.gz OIKRKSTZZIMNJL-WOIUINJBSA-N 1 0 488.554 3.493 1 0 JGAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc5nsnc54)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950346 563087006 /nfs/dbraw/zinc/08/70/06/563087006.db2.gz RQNQJIVKBHFCBI-DNVFCKCGSA-N 1 0 477.634 3.084 1 0 JGAFRO CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C[n+]1ccccc1C ZINC000029127065 563095439 /nfs/dbraw/zinc/09/54/39/563095439.db2.gz WKYOSDNEHNBCKF-GDLZYMKVSA-N 1 0 482.560 3.422 1 0 JGAFRO O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000029405055 563102832 /nfs/dbraw/zinc/10/28/32/563102832.db2.gz LZOHGRMVIRLGGP-ZHWHHXEDSA-N 1 0 472.585 3.155 1 0 JGAFRO CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(N)=[NH2+])cc2)C(=O)N(C)C2CCCC2)cc1 ZINC000029413218 563103447 /nfs/dbraw/zinc/10/34/47/563103447.db2.gz PLQXDEDATDHCQS-QHCPKHFHSA-N 1 0 470.639 3.214 1 0 JGAFRO O=C(COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1)N1Cc2ccccc2C1 ZINC000029469365 563104428 /nfs/dbraw/zinc/10/44/28/563104428.db2.gz ZMNOEULDIBOSPZ-QHCPKHFHSA-N 1 0 462.546 3.016 1 0 JGAFRO O=C(COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1)NCc1ccc(Cl)cc1 ZINC000029468996 563104459 /nfs/dbraw/zinc/10/44/59/563104459.db2.gz YTSAPMCAWCFLKN-QFIPXVFZSA-N 1 0 484.980 3.444 1 0 JGAFRO CC[NH+](CC)[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)CO[C@@H]21)OCO3 ZINC000031841841 563108586 /nfs/dbraw/zinc/10/85/86/563108586.db2.gz CAGLTUXQQJGLCS-WBJOIXBTSA-N 1 0 455.507 3.251 1 0 JGAFRO CCC[C@H](O)[C@H](C[NH2+]CC1CCCCC1)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000035880060 563121015 /nfs/dbraw/zinc/12/10/15/563121015.db2.gz NVSUNJAFPMYRFB-PMACEKPBSA-N 1 0 457.537 3.251 1 0 JGAFRO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000036221555 563124414 /nfs/dbraw/zinc/12/44/14/563124414.db2.gz DXMFOUDANJICCW-BSUKXFEISA-N 1 0 458.558 3.194 1 0 JGAFRO COC(=O)[C@@]12CCCC[N@@H+]1[C@H](c1ccc(-c3ccc(C(C)=O)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12 ZINC000036386493 563128727 /nfs/dbraw/zinc/12/87/27/563128727.db2.gz BZYSEHZNUAKZQG-ANAFOTAVSA-N 1 0 460.530 3.240 3 0 JGAFRO O=C(Nc1ccc(C(=O)N2CCC([NH+]3CCOCC3)CC2)cc1)c1ccc(Br)o1 ZINC000036386621 563128920 /nfs/dbraw/zinc/12/89/20/563128920.db2.gz CUPHOWNUIFOMAS-UHFFFAOYSA-N 1 0 462.344 3.231 3 0 JGAFRO CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCN(c3cncc(C(F)(F)F)c3)CC2)(C(C)C)C1 ZINC000038211849 563133314 /nfs/dbraw/zinc/13/33/14/563133314.db2.gz GAAFVUXDDNGWFO-SPHCQZIESA-N 1 0 498.590 3.337 1 0 JGAFRO COc1ccc2ncc(Cl)c([C@H](O)CN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000038579441 563135118 /nfs/dbraw/zinc/13/51/18/563135118.db2.gz KPPMFCZEGUIFHB-JOCHJYFZSA-N 1 0 484.984 3.351 1 0 JGAFRO CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000040420881 563141414 /nfs/dbraw/zinc/14/14/14/563141414.db2.gz XNAXOXVMRWBOSY-YDLVXVFUSA-N 1 0 460.574 3.384 1 0 JGAFRO CN(CC(=O)N1CCN(C(=O)c2ccncc2)C[C@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040429032 563143239 /nfs/dbraw/zinc/14/32/39/563143239.db2.gz BJGKODHJGKKTRG-HXUWFJFHSA-N 1 0 490.435 3.274 1 0 JGAFRO OC[C@@]1(CCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H](O5)[C@@H]1O ZINC000040632544 563147126 /nfs/dbraw/zinc/14/71/26/563147126.db2.gz AJXMTKLZLXSIHZ-KALLWYTDSA-N 1 0 461.602 3.424 1 0 JGAFRO CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)C[NH2+]Cc4ccccc4)ccc3CC[C@H]2O)cc1 ZINC000040952723 563160132 /nfs/dbraw/zinc/16/01/32/563160132.db2.gz VILRDISLOLJDKK-XNMGPUDCSA-N 1 0 493.629 3.304 1 0 JGAFRO COc1ccc(OC)c(S(=O)(=O)N2CCC(C[NH+]3CCN(Cc4ccc(F)cc4)CC3)CC2)c1 ZINC000043105085 563167203 /nfs/dbraw/zinc/16/72/03/563167203.db2.gz NYKKCFFCPZTCGP-UHFFFAOYSA-N 1 0 491.629 3.061 1 0 JGAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5c(c4)sc(=O)n5C)CC3)c2c1 ZINC000045228923 563180577 /nfs/dbraw/zinc/18/05/77/563180577.db2.gz HXJKSSBLCGLCTH-DEOSSOPVSA-N 1 0 478.618 3.444 1 0 JGAFRO CCn1c(-c2nonc2N)nc2c1c(C(=O)N1CC[C@@H]([NH3+])C1)cnc2-c1cc2ccccc2s1 ZINC000045302492 563186369 /nfs/dbraw/zinc/18/63/69/563186369.db2.gz OYFRSDLYZSIBTL-CYBMUJFWSA-N 1 0 474.550 3.138 1 0 JGAFRO COc1ccc2ncc(F)c(CCN3CCC([NH2+]Cc4cc(OC)c5c(c4)OCCO5)CC3)c2n1 ZINC000045323709 563188899 /nfs/dbraw/zinc/18/88/99/563188899.db2.gz AFDHRFKFSUYQHR-UHFFFAOYSA-N 1 0 482.556 3.354 1 0 JGAFRO Cc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)cc1 ZINC000045347746 563191426 /nfs/dbraw/zinc/19/14/26/563191426.db2.gz GPJBNWXFJJEFAT-RDGDOILBSA-N 1 0 460.574 3.063 1 0 JGAFRO COc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@@H](C[NH+]2CCCC2)c2ccccc2)cc1 ZINC000045358957 563192775 /nfs/dbraw/zinc/19/27/75/563192775.db2.gz OKHHPLNBYAOOBI-ZEQRLZLVSA-N 1 0 471.623 3.192 1 0 JGAFRO C[NH2+]C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n43)ccc2F)CC1 ZINC000045386868 563194578 /nfs/dbraw/zinc/19/45/78/563194578.db2.gz SPDWBQPBSXORQX-UHFFFAOYSA-N 1 0 451.329 3.488 1 0 JGAFRO COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CN[C@H]2CC[NH2+]C2)c1 ZINC000049033284 563198236 /nfs/dbraw/zinc/19/82/36/563198236.db2.gz MTFSICMATXENLK-SFHVURJKSA-N 1 0 473.499 3.281 1 0 JGAFRO Cc1cnc2c(cccc2S(=O)(=O)N2C[C@H](C(=O)N(C)C3CC[NH+](C)CC3)c3ccccc32)c1 ZINC000049037211 563199170 /nfs/dbraw/zinc/19/91/70/563199170.db2.gz VVFPEFIJIGGTGQ-QFIPXVFZSA-N 1 0 478.618 3.388 1 0 JGAFRO COc1cc(N)c(Cl)cc1C(=O)NCC[N@H+](C)C[C@@H]1CCCC[C@]1(O)c1cccc(O)c1 ZINC000056843427 563206114 /nfs/dbraw/zinc/20/61/14/563206114.db2.gz HFOUMBDMIJJHCK-XDHUDOTRSA-N 1 0 461.990 3.376 1 0 JGAFRO NC(=[NH2+])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H]1CCc2cc(O)ccc21 ZINC000058533182 563206890 /nfs/dbraw/zinc/20/68/90/563206890.db2.gz RBPMEBGHTHSYIG-DQEYMECFSA-N 1 0 499.615 3.076 1 0 JGAFRO c1ncn(Cc2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)cc2)n1 ZINC000058583869 563207986 /nfs/dbraw/zinc/20/79/86/563207986.db2.gz SVBRTHGICYDAAN-AREMUKBSSA-N 1 0 483.624 3.011 1 0 JGAFRO Cc1ccc(CN2CCC[C@]3([NH2+][C@H](c4ccc(C(F)(F)F)cc4)[C@@H]4C(=O)N(C)C(=O)[C@@H]43)C2=O)cc1 ZINC000061921200 563210966 /nfs/dbraw/zinc/21/09/66/563210966.db2.gz NXKHHFXSGCARNP-QTDDQOEGSA-N 1 0 485.506 3.451 3 0 JGAFRO Cc1ccc([C@H]2[NH2+][C@]3(CCCN(Cc4cccn4C)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 ZINC000061921221 563210970 /nfs/dbraw/zinc/21/09/70/563210970.db2.gz RPRPANPKVMAECP-VIDGLSEISA-N 1 0 496.611 3.341 3 0 JGAFRO COc1ccc([C@H]2[NH2+][C@]3(CCCN(Cc4ccco4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 ZINC000061921201 563210972 /nfs/dbraw/zinc/21/09/72/563210972.db2.gz ZUFKKSPGHRKAOG-DOUCHOMGSA-N 1 0 499.567 3.295 3 0 JGAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1C[C@@H]([C@H]2C[C@H]3CC[C@H]4CCC[C@]45[C@@H](O)C[C@H]3[C@@H]5[NH2+]2)[C@@]2(O)CN12 ZINC000085547700 291502310 /nfs/dbraw/zinc/50/23/10/291502310.db2.gz ZRLZBAPYNPRQEX-DYYOKRALSA-N 1 0 450.623 3.303 1 0 biogenic,in-vitro JGAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2C=C[C@@H]3N1[C@]3(O)[C@H]2[C@H]1C[C@H]2CC[C@H]3CCC[C@]34[C@@H](O)C[C@H]2[C@@H]4[NH2+]1 ZINC000085547699 291502329 /nfs/dbraw/zinc/50/23/29/291502329.db2.gz QQELJGNZKMHFMU-LMFUXCLCSA-N 1 0 474.645 3.468 1 0 biogenic,in-vitro JGAFRO COc1cc2c(cc1OC)[C@@H](C(=O)NCC[NH+](C)C)[C@@H](c1ccc(SC)cc1)N(C)C2=O ZINC000008661282 523034998 /nfs/dbraw/zinc/03/49/98/523034998.db2.gz BROCBCAKVRHNNM-FGZHOGPDSA-N 1 0 457.596 3.014 1 0 JGAFRO CC(=O)O[C@H](CCC[C@H](C)O)C[C@@H](OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CC[NH2+]CC1 ZINC000085596826 560063346 /nfs/dbraw/zinc/06/33/46/560063346.db2.gz KFLGDGMPVREPSY-QRJOEMBSSA-N 1 0 491.625 3.434 1 0 biogenic,in-vitro JGAFRO CCCCC[C@H](O)C[C@@H](CCc1ccc(O)c(O[C@@H]2CCN[C@H](C[NH2+]C)C2)c1)OC(C)=O ZINC000085628420 560068584 /nfs/dbraw/zinc/06/85/84/560068584.db2.gz HHWHLJFIMJPJII-MYDTUXCISA-N 1 0 450.620 3.307 1 0 biogenic,in-vitro JGAFRO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC[N@H+]3CCCC[C@@H]3CC)c21 ZINC000002459241 562925476 /nfs/dbraw/zinc/92/54/76/562925476.db2.gz QATBWONTRXXCBE-KRWDZBQOSA-N 1 0 472.449 3.291 3 0 JGAFRO COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2NC(C)=O)cc1 ZINC000003784695 562927981 /nfs/dbraw/zinc/92/79/81/562927981.db2.gz KQWDEXVRQBKHCE-RBBKRZOGSA-N 1 0 463.500 3.453 1 0 JGAFRO CC(=O)Nc1nc(CCc2ccc(NC(N)=[NH2+])cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1 ZINC000003962673 562931055 /nfs/dbraw/zinc/93/10/55/562931055.db2.gz KGHOAUPVYIZJSU-UHFFFAOYSA-N 1 0 471.608 3.186 1 0 JGAFRO Cc1ccc2c(c1)NC(=O)[C@H](CC(=O)NCCC[NH+]1CCN(c3cc(Cl)ccc3C)CC1)O2 ZINC000006530944 562937488 /nfs/dbraw/zinc/93/74/88/562937488.db2.gz WIJAIGBXTRXSJU-QHCPKHFHSA-N 1 0 471.001 3.375 3 0 JGAFRO CC1CC[NH+](CCCNC(=O)[C@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1 ZINC000009153018 562955606 /nfs/dbraw/zinc/95/56/06/562955606.db2.gz HHRUSQQWZFDJNA-FQEVSTJZSA-N 1 0 453.635 3.007 3 0 JGAFRO CC1CC[NH+](CCCNC(=O)[C@@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1 ZINC000009153017 562955617 /nfs/dbraw/zinc/95/56/17/562955617.db2.gz HHRUSQQWZFDJNA-HXUWFJFHSA-N 1 0 453.635 3.007 3 0 JGAFRO Cn1cc(C[NH+]2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)c2ccccc21 ZINC000011910805 562957878 /nfs/dbraw/zinc/95/78/78/562957878.db2.gz BAYDGVQRVKAJAW-DWACAAAGSA-N 1 0 487.604 3.412 1 0 JGAFRO CC[C@]1(C2CC[NH+](Cc3ccc(OC)cc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O ZINC000012029912 562958792 /nfs/dbraw/zinc/95/87/92/562958792.db2.gz HBWDMGVIVDZNKY-WXVAWEFUSA-N 1 0 479.577 3.448 1 0 JGAFRO COc1ccc(OC[C@H](O)C[NH2+]C2CCN(C[C@H](O)COc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000012338947 562959442 /nfs/dbraw/zinc/95/94/42/562959442.db2.gz GLLVCRZCJVHXEL-MOPGFXCFSA-N 1 0 499.435 3.236 1 0 JGAFRO C[NH+]=C1Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3cccc1c23 ZINC000013450249 562964630 /nfs/dbraw/zinc/96/46/30/562964630.db2.gz DGHIFDHPLWZQFN-UHFFFAOYSA-N 1 0 450.564 3.108 1 0 JGAFRO NC(=[NH2+])c1ccc(OCC[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])cc1 ZINC000013473936 562966524 /nfs/dbraw/zinc/96/65/24/562966524.db2.gz AIKZCPCLXWGIAG-RBBKRZOGSA-N 1 0 458.603 3.134 1 0 JGAFRO CC(=C1CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O)c1cccc(C(=[NH2+])NO)c1 ZINC000013487195 562967678 /nfs/dbraw/zinc/96/76/78/562967678.db2.gz MNSICEQAXWFLFW-QNGOZBTKSA-N 1 0 490.541 3.042 1 0 JGAFRO CN1CCN(c2nc(NCCCc3ccccc3)[nH+]c(N[C@@H]3CCc4ccc(O)cc4C3)n2)CC1 ZINC000013492555 562969781 /nfs/dbraw/zinc/96/97/81/562969781.db2.gz HZAGOCHLMUSDKE-HSZRJFAPSA-N 1 0 473.625 3.343 1 0 JGAFRO Cn1nnnc1-c1ccc2c(c1)c(C1CC[NH+](CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 ZINC000013493011 562970072 /nfs/dbraw/zinc/97/00/72/562970072.db2.gz KZPAEJGLSCXYBV-UHFFFAOYSA-N 1 0 488.571 3.165 1 0 JGAFRO COc1ccc(C(=O)N[C@@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccccc2N(C)C)cc1 ZINC000013534865 562972562 /nfs/dbraw/zinc/97/25/62/562972562.db2.gz BUOSCOPJYMDWTM-RUZDIDTESA-N 1 0 466.626 3.469 1 0 JGAFRO Cc1ccc(CNC(=O)c2[nH]c3ccc(CCN4C(=O)NC(C)(C)C4=O)cc3c2CC[NH+](C)C)cc1 ZINC000013557194 562973929 /nfs/dbraw/zinc/97/39/29/562973929.db2.gz ODROJCSNWYQNJI-UHFFFAOYSA-N 1 0 489.620 3.383 1 0 JGAFRO COC(=O)c1ccc(OCCC[N@@H+]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1 ZINC000013558952 562974524 /nfs/dbraw/zinc/97/45/24/562974524.db2.gz NSQRGSWZYFUKLZ-NRFANRHFSA-N 1 0 482.577 3.422 1 0 JGAFRO [NH3+]Cc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(Cc4ccccc4)cc3)C2=O)c1 ZINC000013588678 562977758 /nfs/dbraw/zinc/97/77/58/562977758.db2.gz YKEFXOUCALTBMO-SANMLTNESA-N 1 0 484.600 3.486 1 0 JGAFRO COC(=O)c1c(C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cc3)nc2n(C2CCCC2)c1=O ZINC000013641566 562980137 /nfs/dbraw/zinc/98/01/37/562980137.db2.gz UGPPBMDIMQEVBD-UHFFFAOYSA-N 1 0 462.554 3.155 1 0 JGAFRO Cc1cc(O)cc(C)c1C[C@@H]([NH3+])CN1Cc2ccccc2C[C@H](NC(=O)Cc2ccccc2)C1=O ZINC000013644499 562980561 /nfs/dbraw/zinc/98/05/61/562980561.db2.gz QRIQVBATGIEMJM-SQHAQQRYSA-N 1 0 471.601 3.191 1 0 JGAFRO COc1ccc2onc(N3CC[NH+](CCCCNC(=O)c4ccc5nccnc5c4)CC3)c2c1 ZINC000013679088 562983955 /nfs/dbraw/zinc/98/39/55/562983955.db2.gz XACDTORTLZTQDA-UHFFFAOYSA-N 1 0 460.538 3.112 1 0 JGAFRO COc1ccccc1N1CC[NH+](CCCSc2nc3sc4c(c3c(=O)n2N)CCCC4)CC1 ZINC000013761030 562989795 /nfs/dbraw/zinc/98/97/95/562989795.db2.gz DZOIGSPMCOMTEW-UHFFFAOYSA-N 1 0 485.679 3.364 1 0 JGAFRO COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(C[NH3+])c3)nc(N)c2cc1OC ZINC000013782115 562992360 /nfs/dbraw/zinc/99/23/60/562992360.db2.gz NKJBCMUSAUNZIV-UHFFFAOYSA-N 1 0 480.613 3.457 1 0 JGAFRO O[C@@H]1Cc2ccccc2[C@H]1NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013802562 562994548 /nfs/dbraw/zinc/99/45/48/562994548.db2.gz WAFWIRIIXUFABJ-KAYWLYCHSA-N 1 0 456.594 3.394 1 0 JGAFRO COc1cc2[nH]c(=O)n(CC[N@@H+]3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1Cl ZINC000013863035 563003284 /nfs/dbraw/zinc/00/32/84/563003284.db2.gz CPYTXHMLULQLQU-KBXCAEBGSA-N 1 0 455.942 3.022 1 0 JGAFRO [NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1CC1CC1)Cc1cc(F)c(F)cc1F ZINC000013982517 563005316 /nfs/dbraw/zinc/00/53/16/563005316.db2.gz UBCLRDQHUNDJBO-MLGOLLRUSA-N 1 0 461.410 3.358 1 0 JGAFRO CN(c1ccc(NC(=O)NCC[NH+](C)C)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1 ZINC000014945161 563006573 /nfs/dbraw/zinc/00/65/73/563006573.db2.gz ZHOYAULWNHDIJV-UHFFFAOYSA-N 1 0 497.625 3.216 1 0 JGAFRO CN(CCC[NH+](C)C)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn43)n2)cc1 ZINC000014945888 563006805 /nfs/dbraw/zinc/00/68/05/563006805.db2.gz RNLFZYRGFMHTMW-UHFFFAOYSA-N 1 0 465.583 3.107 1 0 JGAFRO CS(=O)(=O)c1ccc(-c2nc3c(s2)CN(C(=O)C[C@H]([NH3+])Cc2cc(F)ccc2F)CC3)cc1 ZINC000014949009 563006992 /nfs/dbraw/zinc/00/69/92/563006992.db2.gz BIPJVYPAHKNMIF-QGZVFWFLSA-N 1 0 491.585 3.337 1 0 JGAFRO C[NH+]1CCN(c2ccc(Nc3ncc4ccn(-c5cccc(S(C)(=O)=O)c5)c4n3)cc2)CC1 ZINC000014954877 563007313 /nfs/dbraw/zinc/00/73/13/563007313.db2.gz PMKNWNBABNJCEO-UHFFFAOYSA-N 1 0 462.579 3.319 1 0 JGAFRO COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4C[NH3+])cc2)CC3)cc1 ZINC000014969459 563009575 /nfs/dbraw/zinc/00/95/75/563009575.db2.gz GNENBXDFTFJVCO-UHFFFAOYSA-N 1 0 467.529 3.308 1 0 JGAFRO c1cc2nc(c1)COc1ccc(cc1)/C=N\CC[NH2+]CCNCC/N=C\c1ccc(cc1)OC2 ZINC000022859977 563017230 /nfs/dbraw/zinc/01/72/30/563017230.db2.gz NRZMZBQZJSDGMZ-RLVGRCEOSA-N 1 0 457.578 3.270 1 0 JGAFRO COc1ccc(C(=O)[C@H](C)CN2CCN(C[C@H](c3ccc(F)cc3)N3CC[NH+](C)CC3)CC2)cc1 ZINC000022928014 563017968 /nfs/dbraw/zinc/01/79/68/563017968.db2.gz CKEIRBOFTQTRAE-AJTFRIOCSA-N 1 0 482.644 3.259 1 0 JGAFRO CC[NH+]1CCN(CCCC(=O)Nc2[nH]nc3nc(-c4ccc(O)cc4)c(Br)cc32)CC1 ZINC000022930703 563018318 /nfs/dbraw/zinc/01/83/18/563018318.db2.gz JIQRMBNAYWCUEG-UHFFFAOYSA-N 1 0 487.402 3.449 1 0 JGAFRO Nc1nc(NC[C@@H]2CC[C@@H]3CN(Cc4ccc(F)cc4F)CC[N@@H+]3C2)cc2nc(-c3ccco3)nn21 ZINC000022932263 563018412 /nfs/dbraw/zinc/01/84/12/563018412.db2.gz PBCJOWCRGLEVGM-QFBILLFUSA-N 1 0 494.550 3.253 1 0 JGAFRO COc1cc2c(cc1OC)C1=[NH+]O[C@@H](CN3CCN(Cc4ccc5ncccc5c4)CC3)[C@@H]1CN2 ZINC000022933269 563018683 /nfs/dbraw/zinc/01/86/83/563018683.db2.gz DDSYDFFJQMGTMM-LVXARBLLSA-N 1 0 473.577 3.214 1 0 JGAFRO Cc1c2ccc(Cl)cc2sc1S(=O)(=O)N[C@H]1CCN(CCNc2cc[nH+]cc2)C1=O ZINC000025982471 563020909 /nfs/dbraw/zinc/02/09/09/563020909.db2.gz DFPFYFLABYQKNQ-KRWDZBQOSA-N 1 0 465.000 3.249 1 0 JGAFRO CCC[C@H](NC(=O)[C@H](CCC)[NH2+]CCCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000026248553 563024310 /nfs/dbraw/zinc/02/43/10/563024310.db2.gz JAIGSUZKOQFPSA-FKBYEOEOSA-N 1 0 452.684 3.406 1 0 JGAFRO COc1ccc([S@@](=O)c2ccc([C@@H](C(N)=O)N3CC[NH+](C4CCCCC4)CC3)cc2)cc1 ZINC000026380089 563026628 /nfs/dbraw/zinc/02/66/28/563026628.db2.gz JDMLRAOKSMUFSO-NRUKRWIHSA-N 1 0 455.624 3.339 1 0 JGAFRO COc1ccc([S@](=O)c2ccc([C@@H](C(N)=O)N3CC[NH+](C4CCCCC4)CC3)cc2)cc1 ZINC000026380092 563026636 /nfs/dbraw/zinc/02/66/36/563026636.db2.gz JDMLRAOKSMUFSO-BNHRFMORSA-N 1 0 455.624 3.339 1 0 JGAFRO CC[C@H](C)[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCC[NH3+])N(Cc2ccccc2)C1=O ZINC000026383023 563026919 /nfs/dbraw/zinc/02/69/19/563026919.db2.gz KTQOOKCCPZNHEW-WWPVKYPJSA-N 1 0 450.583 3.289 1 0 JGAFRO Cc1ccc2c(c1)C(=O)N(CCCC[NH+]1CCC(n3c4ccccc4oc3=O)CC1)S2(=O)=O ZINC000026494163 563028608 /nfs/dbraw/zinc/02/86/08/563028608.db2.gz MQRCKTYDHDXFKE-UHFFFAOYSA-N 1 0 469.563 3.165 1 0 JGAFRO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](CCCc4ccccc4)CC3)[C@H]1CO2 ZINC000026646003 563031745 /nfs/dbraw/zinc/03/17/45/563031745.db2.gz WYFPZXUWZCKNMJ-PXDATVDWSA-N 1 0 451.567 3.066 1 0 JGAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1cccc(OCC(=O)OC)c1)C(C)C ZINC000026654301 563032272 /nfs/dbraw/zinc/03/22/72/563032272.db2.gz OLMQMOJNMDACJI-VLSUOOLDSA-N 1 0 450.620 3.074 1 0 JGAFRO COc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC ZINC000026822196 563035744 /nfs/dbraw/zinc/03/57/44/563035744.db2.gz PCYFGGBXPASOJI-REWPJTCUSA-N 1 0 486.590 3.388 1 0 JGAFRO COc1cc2c(cc1OC)CN(C(=O)CC[N@@H+]1CCC[C@H](COc3ccc4c(c3)OCO4)C1)CC2 ZINC000026825345 563035903 /nfs/dbraw/zinc/03/59/03/563035903.db2.gz VHBVBBDPSPCGOX-IBGZPJMESA-N 1 0 482.577 3.498 1 0 JGAFRO COc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1 ZINC000026825881 563035975 /nfs/dbraw/zinc/03/59/75/563035975.db2.gz VSZCPPJUXDZYLB-XUZZJYLKSA-N 1 0 456.564 3.379 1 0 JGAFRO C[C@@H]1C[C@H](C)CN(S(=O)(=O)Nc2ccc(CC(C)(C)[NH2+]C[C@H](O)c3cccnc3)cc2)C1 ZINC000026959222 563038083 /nfs/dbraw/zinc/03/80/83/563038083.db2.gz ZCBBBXOCLCSXPH-YYDVJCTNSA-N 1 0 460.644 3.361 1 0 JGAFRO CN(C(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)[NH3+])c1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026972021 563038396 /nfs/dbraw/zinc/03/83/96/563038396.db2.gz YCIVWMBFWALCRA-XMMPIXPASA-N 1 0 497.603 3.351 1 0 JGAFRO CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CC[NH2+]CC2)n1 ZINC000027633960 563047727 /nfs/dbraw/zinc/04/77/27/563047727.db2.gz HDYBQLAEZFTWNQ-UHFFFAOYSA-N 1 0 482.032 3.364 1 0 JGAFRO COc1cc(OCC2CCN(C(N)=[NH2+])CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1 ZINC000027891646 563052923 /nfs/dbraw/zinc/05/29/23/563052923.db2.gz FICHPMBMLYANBU-UHFFFAOYSA-N 1 0 453.948 3.101 1 0 JGAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2c(=O)c3ccccc3n(CC)c2=O)CC1 ZINC000027987517 563053816 /nfs/dbraw/zinc/05/38/16/563053816.db2.gz XIKMFMGTXBIMCC-UHFFFAOYSA-N 1 0 492.620 3.107 1 0 JGAFRO C[NH+]1CCC(NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027998360 563054283 /nfs/dbraw/zinc/05/42/83/563054283.db2.gz 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C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CC[NH2+]CC2)c1 ZINC000040421035 563141424 /nfs/dbraw/zinc/14/14/24/563141424.db2.gz XAZFIGFWOPNZJX-MRXNPFEDSA-N 1 0 486.535 3.154 1 0 JGAFRO O=C1C2=C(C(=O)N1CCCSC1=[NH+]CCN1)N1c3ccccc3C[C@H]1c1cccc3ccn2c31 ZINC000040421807 563141670 /nfs/dbraw/zinc/14/16/70/563141670.db2.gz KCTDSUFNGUGTOM-FQEVSTJZSA-N 1 0 469.570 3.379 1 0 JGAFRO CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc(Cl)c(Cl)c2)cc1F ZINC000040423699 563142574 /nfs/dbraw/zinc/14/25/74/563142574.db2.gz YINRLTHGJXRNBU-ZDUSSCGKSA-N 1 0 451.347 3.076 1 0 JGAFRO COc1ccccc1N1CC[NH+]([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4S[C@H]3C2=O)CC1 ZINC000040424448 563142872 /nfs/dbraw/zinc/14/28/72/563142872.db2.gz NZIVADKFVXKLKM-NLSFWIRASA-N 1 0 466.607 3.363 1 0 JGAFRO CN(CC(=O)N1CCN(C(=O)c2ccncc2)C[C@@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040429030 563143265 /nfs/dbraw/zinc/14/32/65/563143265.db2.gz BJGKODHJGKKTRG-FQEVSTJZSA-N 1 0 490.435 3.274 1 0 JGAFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+][C@H](C)[C@@H](C)N3)[C@H]2SC1 ZINC000040465150 563144120 /nfs/dbraw/zinc/14/41/20/563144120.db2.gz UAUCZSOMKAATEJ-RYFDGZFISA-N 1 0 476.602 3.203 1 0 JGAFRO Nc1ncnc2c1ncn2[C@@H]1CCC[C@@H]([NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H]1O ZINC000040554532 563145212 /nfs/dbraw/zinc/14/52/12/563145212.db2.gz CBGJUWODFHKZHS-JQYIIUTOSA-N 1 0 483.620 3.270 1 0 JGAFRO COc1ccc2c(=O)cc(C(=O)NCC[C@H]3CCC[N@@H+]3Cc3ccc4c(c3)OCO4)oc2c1 ZINC000040575293 563146358 /nfs/dbraw/zinc/14/63/58/563146358.db2.gz LTRQPJOPPZBLHL-QGZVFWFLSA-N 1 0 450.491 3.315 1 0 JGAFRO Cc1cccc2sc(C3(NC(=O)C[C@H]([NH3+])Cc4ccccc4F)CCS(=O)(=O)CC3)nc21 ZINC000040894008 563153627 /nfs/dbraw/zinc/15/36/27/563153627.db2.gz ARVBWWUWJULABI-QGZVFWFLSA-N 1 0 475.611 3.224 1 0 JGAFRO CCN1C(=O)N(C[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O ZINC000040940103 563158872 /nfs/dbraw/zinc/15/88/72/563158872.db2.gz KEVJBBXIIAWSNU-HHHXNRCGSA-N 1 0 498.627 3.397 1 0 JGAFRO CC(C)CN(CC[NH2+]CCN(CC(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000040950963 563159563 /nfs/dbraw/zinc/15/95/63/563159563.db2.gz MWBLVINYKQGTQU-UHFFFAOYSA-N 1 0 495.711 3.270 1 0 JGAFRO COc1c(S(=O)(=O)N2CCC(Oc3ccccc3Cl)CC2)ccc2c1CC[NH2+]CC2 ZINC000040951687 563159643 /nfs/dbraw/zinc/15/96/43/563159643.db2.gz RIDOJLLVPJAMLL-UHFFFAOYSA-N 1 0 450.988 3.269 1 0 JGAFRO [NH3+][C@@H](CC(=O)N1CCC[C@H]1CNc1nccc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F ZINC000043018896 563164821 /nfs/dbraw/zinc/16/48/21/563164821.db2.gz CFVLTHWWHSQOCF-OLZOCXBDSA-N 1 0 461.410 3.276 1 0 JGAFRO COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CC[N@@H+]3CCC[C@@H]3CO)c2c1 ZINC000043068787 563166148 /nfs/dbraw/zinc/16/61/48/563166148.db2.gz IADOCWRKQXCBQM-GOSISDBHSA-N 1 0 468.550 3.363 1 0 JGAFRO Cc1ccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@@H](C)[NH2+][C@@H](C)C4)c[nH]c3=O)cc2F)o1 ZINC000043173801 563168144 /nfs/dbraw/zinc/16/81/44/563168144.db2.gz NGLHGQXWJRSLED-OKILXGFUSA-N 1 0 460.531 3.070 1 0 JGAFRO Cc1cc(Br)c(OCCCON2C(=N)NC(N)=[NH+]C2(C)C)c(Br)c1 ZINC000045189441 563175211 /nfs/dbraw/zinc/17/52/11/563175211.db2.gz QLJVORLQUBHETC-UHFFFAOYSA-N 1 0 463.174 3.321 1 0 JGAFRO COc1ccc2nccc([C@H](O)CN3CCC([NH2+]Cc4cc(C)c5c(c4)OCCO5)CC3)c2n1 ZINC000045193968 563176872 /nfs/dbraw/zinc/17/68/72/563176872.db2.gz UZWYHNFGAGBPDD-JOCHJYFZSA-N 1 0 464.566 3.006 1 0 JGAFRO CNC(=O)c1cnc(Nc2ccc(OC[C@H](O)C[NH+](C)C)cc2)nc1Nc1cccc(OC(C)C)c1 ZINC000045211343 563179707 /nfs/dbraw/zinc/17/97/07/563179707.db2.gz YRQUQQHFRCQNLB-HXUWFJFHSA-N 1 0 494.596 3.412 1 0 JGAFRO O[C@@](Cn1cncn1)(CN1CC[NH+](CCCCCOc2ccccc2)CC1)c1ccc(F)cc1F ZINC000045288266 563184366 /nfs/dbraw/zinc/18/43/66/563184366.db2.gz YABYEEGNQFFNNY-AREMUKBSSA-N 1 0 485.579 3.311 1 0 JGAFRO COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@H]([NH3+])C(C)C)C2(C)C)c1 ZINC000045291813 563185117 /nfs/dbraw/zinc/18/51/17/563185117.db2.gz UQOAMODFDVLFRG-VGOFRKELSA-N 1 0 455.603 3.214 1 0 JGAFRO OCc1cccc(-c2nc3c(ncn3C3CC[NH+](Cc4ccccn4)CC3)c(N3CCOCC3)n2)c1 ZINC000045337719 563190601 /nfs/dbraw/zinc/19/06/01/563190601.db2.gz FTMXCPSPLOHTFQ-UHFFFAOYSA-N 1 0 485.592 3.054 1 0 JGAFRO OCc1cccc(-c2nc3c(nnn3C3CC[NH+](Cc4ccccc4)CC3)c(N3CCOCC3)n2)c1 ZINC000045339244 563190998 /nfs/dbraw/zinc/19/09/98/563190998.db2.gz JYBBCFSRQXKJMX-UHFFFAOYSA-N 1 0 485.592 3.054 1 0 JGAFRO COc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N[C@@H](C[NH+]2CCCC2)c2ccccc2)cc1 ZINC000045358955 563192734 /nfs/dbraw/zinc/19/27/34/563192734.db2.gz OKHHPLNBYAOOBI-BJKOFHAPSA-N 1 0 471.623 3.192 1 0 JGAFRO CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2CC[NH+](CCCCO[N+](=O)[O-])CC2)cc1 ZINC000045374105 563194007 /nfs/dbraw/zinc/19/40/07/563194007.db2.gz JKFKIPYHBONANC-UHFFFAOYSA-N 1 0 490.504 3.463 1 0 JGAFRO NC(=O)Nc1sc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1C(=O)N[C@H]1CCC[NH2+]C1 ZINC000045484574 563195356 /nfs/dbraw/zinc/19/53/56/563195356.db2.gz OJCFXBBBONFKSW-KRWDZBQOSA-N 1 0 455.584 3.014 1 0 JGAFRO C[NH2+]CCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2nc3ccccc3[nH]2)c1 ZINC000049051509 563200117 /nfs/dbraw/zinc/20/01/17/563200117.db2.gz XCYBGONTYDYPCS-UHFFFAOYSA-N 1 0 471.487 3.006 1 0 JGAFRO COCC[NH2+]C[C@H](O)CO[C@H](c1ccncc1)c1cc(C)nc2ccc(Br)cc21 ZINC000049126338 563203029 /nfs/dbraw/zinc/20/30/29/563203029.db2.gz GYKUYSFRUDSFCS-PGRDOPGGSA-N 1 0 460.372 3.404 1 0 JGAFRO COc1cc2c(cc1OC)C(=O)N1C=C(c3cccc(C(=O)NCCC[NH+](C)C)c3)C[C@H]1C=N2 ZINC000049807550 563204246 /nfs/dbraw/zinc/20/42/46/563204246.db2.gz MKPYQWQIDRZAEG-FQEVSTJZSA-N 1 0 462.550 3.357 1 0 JGAFRO CC(C)NC(=O)Cn1c(=O)c2cc(N3CC[C@H]([NH+](C)C)C3)cn2cc1-c1cccc(Cl)c1 ZINC000058583795 563207930 /nfs/dbraw/zinc/20/79/30/563207930.db2.gz PQVGMPPZJAKOKA-IBGZPJMESA-N 1 0 455.990 3.086 1 0 JGAFRO COc1ccc(S(=O)(=O)NCCc2ccccc2Br)cc1NC1CC[NH+](C)CC1 ZINC000058599265 563208292 /nfs/dbraw/zinc/20/82/92/563208292.db2.gz OOMXEQZJZWBIOK-UHFFFAOYSA-N 1 0 482.444 3.485 1 0 JGAFRO C[C@H]([NH3+])C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1 ZINC000059201500 563208900 /nfs/dbraw/zinc/20/89/00/563208900.db2.gz JUGSLNBWSPRSNU-OCDQVXHZSA-N 1 0 490.648 3.296 1 0 JGAFRO CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3cccc(C[NH+]4CCC(O)CC4)c3)n2)cc1 ZINC000096315967 581098327 /nfs/dbraw/zinc/09/83/27/581098327.db2.gz SVDIZPBCTLXSOH-UHFFFAOYSA-N 1 0 453.568 3.215 1 0 JGAFRO CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)c21 ZINC000003654973 194351525 /nfs/dbraw/zinc/35/15/25/194351525.db2.gz LYHTWAKYYOOXEY-UHFFFAOYSA-N 1 0 492.439 3.301 1 0 JGAFRO 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]1C ZINC000085532545 560072521 /nfs/dbraw/zinc/07/25/21/560072521.db2.gz IAGPHBPJFSQKLZ-LJAMIQPRSA-N 1 0 459.583 3.382 1 0 biogenic,in-vitro JGAFRO CN1C(=O)[C@@]23CCC[N@@H+]2C[C@@]12C[C@]1(c4ccc5c(c4NC1=O)OC=CC(C)(C)O5)C(C)(C)[C@@H]2C3 ZINC000003795210 562928298 /nfs/dbraw/zinc/92/82/98/562928298.db2.gz JPDNNPOSGMWCHG-NNSXXJBVSA-N 1 0 463.578 3.435 1 0 JGAFRO Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)N5CCOCC5)cc4)c31)NC2=[NH2+] ZINC000013450222 562964606 /nfs/dbraw/zinc/96/46/06/562964606.db2.gz SEMAZTBFOHHMIP-UHFFFAOYSA-N 1 0 450.564 3.156 1 0 JGAFRO CCOC(=O)c1cccc2c1C[C@@H](c1ccc(OC)cc1)[C@@H](OC(C)=O)C(=O)N2CC[NH+](C)C ZINC000013450847 562964758 /nfs/dbraw/zinc/96/47/58/562964758.db2.gz QNWJHYYUYDJIGX-XUZZJYLKSA-N 1 0 468.550 3.038 1 0 JGAFRO O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4nn[nH]n4)cc23)CC1 ZINC000013493015 562970185 /nfs/dbraw/zinc/97/01/85/562970185.db2.gz WSVJLBOEXBDQNC-UHFFFAOYSA-N 1 0 474.544 3.154 1 0 JGAFRO Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2c[nH+]ccc21 ZINC000013493283 562970209 /nfs/dbraw/zinc/97/02/09/562970209.db2.gz TVKPIDAZMYJGTO-UHFFFAOYSA-N 1 0 474.995 3.475 1 0 JGAFRO NC(=[NH2+])c1cccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)c1 ZINC000013526907 562971636 /nfs/dbraw/zinc/97/16/36/562971636.db2.gz WIFYBFGHOLZHDA-UHFFFAOYSA-N 1 0 480.572 3.165 1 0 JGAFRO C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)[NH+](C)C ZINC000013581852 562975914 /nfs/dbraw/zinc/97/59/14/562975914.db2.gz PMBQJHSGBORKGP-CTZQYXLCSA-N 1 0 482.669 3.186 1 0 JGAFRO O=C(O[C@@H]1C[NH+]2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(I)cc1 ZINC000013602954 562978467 /nfs/dbraw/zinc/97/84/67/562978467.db2.gz MHBGDNWDRYOZPX-CTNGQTDRSA-N 1 0 463.315 3.165 1 0 JGAFRO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)[C@H]1OC(=O)CC12CCCC2 ZINC000013650170 562981191 /nfs/dbraw/zinc/98/11/91/562981191.db2.gz OKYUOPQSBVIWPC-OAQYLSRUSA-N 1 0 456.612 3.191 1 0 JGAFRO Cc1ccc(S(=O)(=O)NCCCC[NH+]2CCN(c3cccc(NC(=O)C4CC4)c3)CC2)cc1 ZINC000013703840 562984704 /nfs/dbraw/zinc/98/47/04/562984704.db2.gz JONFWGAWADRHQO-UHFFFAOYSA-N 1 0 470.639 3.224 1 0 JGAFRO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000013725942 562984767 /nfs/dbraw/zinc/98/47/67/562984767.db2.gz WKKWQBRPKVDRTP-UHFFFAOYSA-N 1 0 459.550 3.344 1 0 JGAFRO CCN(CC)C(=O)C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1Cl)C1CCCCC1 ZINC000013780840 562991972 /nfs/dbraw/zinc/99/19/72/562991972.db2.gz OQSSNFYWAFZEHG-LADGPHEKSA-N 1 0 491.076 3.354 1 0 JGAFRO NC(=[NH2+])c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)c2c1 ZINC000013835124 563001227 /nfs/dbraw/zinc/00/12/27/563001227.db2.gz XYFITZMYNTXESY-UHFFFAOYSA-N 1 0 465.510 3.087 1 0 JGAFRO COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC3CC[NH+](C)CC3)c3ccccc32)c2ccccc12 ZINC000013974599 563004788 /nfs/dbraw/zinc/00/47/88/563004788.db2.gz QZDCJSLBKRIGNF-QFIPXVFZSA-N 1 0 479.602 3.351 1 0 JGAFRO C[C@@H]1C(=O)N(CCOCc2ccccc2)CCCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000014958879 563008167 /nfs/dbraw/zinc/00/81/67/563008167.db2.gz NCQYCDSSEAOFGA-YLJYHZDGSA-N 1 0 477.527 3.030 1 0 JGAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(OC)c(OCC(=O)OC)c1)C(C)C ZINC000014967473 563009451 /nfs/dbraw/zinc/00/94/51/563009451.db2.gz JUPOTOZFKVZQII-GBAJDQEWSA-N 1 0 480.646 3.083 1 0 JGAFRO C[N@@H+]1CCCC[C@@H]1C(=O)N1CCC(Oc2cccc(CN3CCN(c4ccccn4)CC3)c2)CC1 ZINC000020207208 563015843 /nfs/dbraw/zinc/01/58/43/563015843.db2.gz NEVUAAONODTDGZ-AREMUKBSSA-N 1 0 477.653 3.258 1 0 JGAFRO COc1ccc(C(=O)[C@@H](C)CN2CCN(C[C@H](c3ccc(F)cc3)N3CC[NH+](C)CC3)CC2)cc1 ZINC000022928010 563017935 /nfs/dbraw/zinc/01/79/35/563017935.db2.gz CKEIRBOFTQTRAE-WXVAWEFUSA-N 1 0 482.644 3.259 1 0 JGAFRO COc1ccc(C(=O)[C@H](C)CN2CCN(C[C@@H](c3ccc(F)cc3)N3CC[NH+](C)CC3)CC2)cc1 ZINC000022928023 563018164 /nfs/dbraw/zinc/01/81/64/563018164.db2.gz CKEIRBOFTQTRAE-AMGIVPHBSA-N 1 0 482.644 3.259 1 0 JGAFRO COc1cc(-c2c[nH]c(=O)c(C(=O)Nc3ccc(CN4CC[NH+](C)CC4)cc3)c2)cc(OC)c1OC ZINC000022935296 563018937 /nfs/dbraw/zinc/01/89/37/563018937.db2.gz GCTVEPIZCFEIEW-UHFFFAOYSA-N 1 0 492.576 3.067 1 0 JGAFRO O[C@H](Cn1cnc2c1ncnc2-n1cccc1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022937573 563019098 /nfs/dbraw/zinc/01/90/98/563019098.db2.gz CABZRBMJPGFLDK-VWLOTQADSA-N 1 0 493.615 3.385 1 0 JGAFRO CN(C)C(=O)[C@H](c1ccccc1)N1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000022939243 563019369 /nfs/dbraw/zinc/01/93/69/563019369.db2.gz REKUVDSCKYARIH-SANMLTNESA-N 1 0 471.609 3.128 1 0 JGAFRO COc1ccc(Cc2c(N)nc(SCCN3CC[NH+](Cc4ccccc4C)CC3)nc2N)cc1 ZINC000022941203 563019824 /nfs/dbraw/zinc/01/98/24/563019824.db2.gz ZBRYDRLYJAJUSP-UHFFFAOYSA-N 1 0 478.666 3.459 1 0 JGAFRO CC(C)([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000026275504 563025285 /nfs/dbraw/zinc/02/52/85/563025285.db2.gz NQEGSKXLUMFKJZ-DEOSSOPVSA-N 1 0 458.606 3.439 1 0 JGAFRO CCOC(=O)CC1CC[NH+](C[C@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000026476795 563028117 /nfs/dbraw/zinc/02/81/17/563028117.db2.gz BFXJFYKPCHAMBM-QHCPKHFHSA-N 1 0 492.576 3.432 1 0 JGAFRO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](CCCc4ccccc4)CC3)[C@@H]1CO2 ZINC000026646007 563031741 /nfs/dbraw/zinc/03/17/41/563031741.db2.gz WYFPZXUWZCKNMJ-SQJMNOBHSA-N 1 0 451.567 3.066 1 0 JGAFRO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)N[C@H]1CCN(Cc2cccc(C(N)=[NH2+])c2)C1=O ZINC000026651532 563032158 /nfs/dbraw/zinc/03/21/58/563032158.db2.gz LQWIPPFSKXCADI-KRWDZBQOSA-N 1 0 477.011 3.227 1 0 JGAFRO COc1cc2c(cc1OC)CN(C(=O)[C@H]1CCC[N@H+](CCCOc3ccc4c(c3)OCO4)C1)CC2 ZINC000026818494 563035521 /nfs/dbraw/zinc/03/55/21/563035521.db2.gz MMVPKDPPMUAQKB-FQEVSTJZSA-N 1 0 482.577 3.498 1 0 JGAFRO COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1 ZINC000026825876 563035971 /nfs/dbraw/zinc/03/59/71/563035971.db2.gz VSZCPPJUXDZYLB-ZJSXRUAMSA-N 1 0 456.564 3.379 1 0 JGAFRO COCCN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=[NH2+])c1 ZINC000026836539 563036546 /nfs/dbraw/zinc/03/65/46/563036546.db2.gz MYEOTVLVFXUTJL-UHFFFAOYSA-N 1 0 466.607 3.371 1 0 JGAFRO CCN(CC)C(=O)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)CC1 ZINC000026840065 563036766 /nfs/dbraw/zinc/03/67/66/563036766.db2.gz BSOKXUINEVUBBK-VWLOTQADSA-N 1 0 484.641 3.302 1 0 JGAFRO COc1ccc(S(=O)(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)cc1N1CC[NH2+]CC1 ZINC000027653789 563048959 /nfs/dbraw/zinc/04/89/59/563048959.db2.gz XLCOBLJQIQRIOW-UHFFFAOYSA-N 1 0 455.502 3.183 1 0 JGAFRO CN(CCCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)C(N)=[NH2+] ZINC000028137512 563057712 /nfs/dbraw/zinc/05/77/12/563057712.db2.gz WJBDCTOCYBRGPS-UHFFFAOYSA-N 1 0 466.417 3.498 1 0 JGAFRO CC[NH+](CC)CCN1c2cc(C(N)=O)cc(C(F)(F)F)c2[C@](O)(c2ccc(Cl)cc2)C1=O ZINC000028331695 563059589 /nfs/dbraw/zinc/05/95/89/563059589.db2.gz AZCHWMYWPONDHB-OAQYLSRUSA-N 1 0 469.891 3.382 1 0 JGAFRO COc1ccc(NC(=O)Nc2ccc(C[C@@H](CO)[NH2+]C[C@H](O)COc3ccccc3)cc2)cc1 ZINC000028356973 563061412 /nfs/dbraw/zinc/06/14/12/563061412.db2.gz CBDKOARLEFYQRQ-GOTSBHOMSA-N 1 0 465.550 3.272 1 0 JGAFRO CS(=O)(=O)N1CCC([C@H]2c3ccc(Cl)cc3C=C(N3CC[NH2+]CC3)c3cccnc32)CC1 ZINC000028568962 563070210 /nfs/dbraw/zinc/07/02/10/563070210.db2.gz ZIGSEKZLCYCKCR-QHCPKHFHSA-N 1 0 473.042 3.255 1 0 JGAFRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(F)cc1)c2=O ZINC000028640955 563072325 /nfs/dbraw/zinc/07/23/25/563072325.db2.gz XLFCALNXTMORLB-OAQYLSRUSA-N 1 0 466.557 3.262 1 0 JGAFRO Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CC[NH2+]CC6)c45)ccc32)c1 ZINC000028817158 563079645 /nfs/dbraw/zinc/07/96/45/563079645.db2.gz ZCTRJOQXUHMAGQ-UHFFFAOYSA-N 1 0 456.529 3.415 1 0 JGAFRO O=C1c2ccccc2S(=O)(=O)N1CCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000028866101 563083681 /nfs/dbraw/zinc/08/36/81/563083681.db2.gz BFNRVMJMTPNWFK-UHFFFAOYSA-N 1 0 467.513 3.452 1 0 JGAFRO COc1cc2c(cc1OC)CN(Cc1ccc3cc(C(=O)NCC[NH+](C)C)oc3c1OC)CC2 ZINC000028878132 563084562 /nfs/dbraw/zinc/08/45/62/563084562.db2.gz AGQQEUUAHFMHGL-UHFFFAOYSA-N 1 0 467.566 3.308 1 0 JGAFRO [NH3+]C1CCN(C(=O)OC[C@@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000028880281 563084649 /nfs/dbraw/zinc/08/46/49/563084649.db2.gz ALKPVBIUIDGGPN-IBGZPJMESA-N 1 0 463.987 3.410 1 0 JGAFRO [NH3+]C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccnc5)c4)c23)CC1 ZINC000028903151 563086363 /nfs/dbraw/zinc/08/63/63/563086363.db2.gz SRIYNYFAYVOGRJ-UHFFFAOYSA-N 1 0 453.554 3.189 1 0 JGAFRO Cc1cc(COc2ccc(C(=O)N[C@@H]3CC[NH2+]C[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1 ZINC000028903237 563086366 /nfs/dbraw/zinc/08/63/66/563086366.db2.gz MOMCZJRIDPUOBK-RBBKRZOGSA-N 1 0 474.590 3.405 1 0 JGAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCC(n4c5ccccc5[nH]c4=O)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950420 563087025 /nfs/dbraw/zinc/08/70/25/563087025.db2.gz LTEYDHXSVIXJGA-UMEGOILYSA-N 1 0 474.605 3.237 1 0 JGAFRO O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2ccc(Cl)cc2)C1 ZINC000028955920 563088233 /nfs/dbraw/zinc/08/82/33/563088233.db2.gz XHXZUIDOGUXHJF-QGRTWZNFSA-N 1 0 489.041 3.390 1 0 JGAFRO O=C(N[C@@H](C(=O)N1CCC(C[N@H+]2CCC[C@@H]2CO)CC1)c1ccccc1)c1ccc2cc[nH]c2c1 ZINC000028957255 563088410 /nfs/dbraw/zinc/08/84/10/563088410.db2.gz XTSZQMFNQCTYNK-AOYPEHQESA-N 1 0 474.605 3.334 1 0 JGAFRO COc1ccc(C([NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2F)c2ccc(OC)cc2)cc1 ZINC000028957992 563088653 /nfs/dbraw/zinc/08/86/53/563088653.db2.gz CZGNSAWPJUPNMN-NRFANRHFSA-N 1 0 490.553 3.333 1 0 JGAFRO CCn1c(=O)cccc1N1CCN(C(=O)[C@@H]2C[C@@H]3c4cccc5[nH]c(Cl)c(c54)C[C@H]3[N@H+](C)C2)CC1 ZINC000029038700 563090964 /nfs/dbraw/zinc/09/09/64/563090964.db2.gz YOSGAJFSIWFRCN-SFGWALBWSA-N 1 0 494.039 3.312 1 0 JGAFRO C[NH+](C)CCc1ccc(Nc2ncc3c(n2)n(-c2ccc4c(c2)CCC4)cc(C(N)=O)c3=O)cc1 ZINC000029125378 563094662 /nfs/dbraw/zinc/09/46/62/563094662.db2.gz GKUCGQORCFZCKA-UHFFFAOYSA-N 1 0 468.561 3.216 1 0 JGAFRO C[NH+](C)Cc1ccc(Nc2ncc3c(n2)n(-c2ccc4c(c2)CCC4)cc(C(N)=O)c3=O)cc1 ZINC000029125425 563094704 /nfs/dbraw/zinc/09/47/04/563094704.db2.gz WQGUJEFNLUBLCH-UHFFFAOYSA-N 1 0 454.534 3.174 1 0 JGAFRO CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(Cl)cc2c(C[n+]2ccccc2)c1C3 ZINC000029127155 563095575 /nfs/dbraw/zinc/09/55/75/563095575.db2.gz YPKSUVPQLDCTIH-MHZLTWQESA-N 1 0 488.951 3.459 1 0 JGAFRO O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1 ZINC000029250415 563099579 /nfs/dbraw/zinc/09/95/79/563099579.db2.gz IFVHVXAOZIGOLZ-UHFFFAOYSA-N 1 0 469.589 3.124 1 0 JGAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H]1CCc2ccccc21 ZINC000029346380 563101344 /nfs/dbraw/zinc/10/13/44/563101344.db2.gz SEFXLRXUTBGZIN-LOSJGSFVSA-N 1 0 483.616 3.370 1 0 JGAFRO NC(=[NH2+])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H]1CCc2ccccc21 ZINC000029346384 563101350 /nfs/dbraw/zinc/10/13/50/563101350.db2.gz SEFXLRXUTBGZIN-DQEYMECFSA-N 1 0 483.616 3.370 1 0 JGAFRO CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C[NH2+]C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)CC ZINC000029416100 563103665 /nfs/dbraw/zinc/10/36/65/563103665.db2.gz YQURZTPILKYJCN-DNDRQTMDSA-N 1 0 475.671 3.177 1 0 JGAFRO CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C[NH2+]C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC ZINC000029416103 563103685 /nfs/dbraw/zinc/10/36/85/563103685.db2.gz YQURZTPILKYJCN-BGSOWLKRSA-N 1 0 475.671 3.177 1 0 JGAFRO 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COc1ccc2ccc(F)c(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000045211003 563179502 /nfs/dbraw/zinc/17/95/02/563179502.db2.gz PADZSRHIUUICJK-UHFFFAOYSA-N 1 0 452.530 3.345 1 0 JGAFRO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(C2CCC2)n1)C(=O)NCc1ccccc1 ZINC000045284371 563183624 /nfs/dbraw/zinc/18/36/24/563183624.db2.gz JHAFPHOTQFPSLM-ZCYQVOJMSA-N 1 0 484.604 3.072 1 0 JGAFRO O[C@](Cn1cncn1)(CN1CC[NH+](CCCCCOc2ccccc2)CC1)c1ccc(F)cc1F ZINC000045288269 563184356 /nfs/dbraw/zinc/18/43/56/563184356.db2.gz YABYEEGNQFFNNY-SANMLTNESA-N 1 0 485.579 3.311 1 0 JGAFRO O[C@@](Cn1cncn1)(CN1CC[NH+](CCCOc2ccc(Cl)cc2)CC1)c1ccc(F)cc1F ZINC000045300240 563185431 /nfs/dbraw/zinc/18/54/31/563185431.db2.gz LKVIIFMPPHHJHH-XMMPIXPASA-N 1 0 491.970 3.184 1 0 JGAFRO COc1ccc(C[NH2+]C2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NC[C@H]2CCCO2)s1 ZINC000045337293 563190425 /nfs/dbraw/zinc/19/04/25/563190425.db2.gz YIZVTFRGADSMFS-LJQANCHMSA-N 1 0 479.668 3.065 1 0 JGAFRO C[NH2+]CCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cc(F)ccc2OC)c1 ZINC000049051295 563200032 /nfs/dbraw/zinc/20/00/32/563200032.db2.gz BWVNEUKPDZHUIO-UHFFFAOYSA-N 1 0 479.478 3.278 1 0 JGAFRO C[NH2+]CCNCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)ccc1C ZINC000049110666 563202255 /nfs/dbraw/zinc/20/22/55/563202255.db2.gz WTCATQDTNBNAPE-UHFFFAOYSA-N 1 0 475.515 3.447 1 0 JGAFRO CC(C)NC(=O)Cn1c(=O)c2cc(N3CCC4(C[NH+](C)C4)CC3)cn2cc1-c1cccc(Cl)c1 ZINC000058591301 563208107 /nfs/dbraw/zinc/20/81/07/563208107.db2.gz MOTFIZSRRIQVSY-UHFFFAOYSA-N 1 0 482.028 3.478 1 0 JGAFRO COc1cccc(-c2cn3cc(OCCC[NH+]4CCCCC4)cc3c(=O)n2CC(=O)NC2CC2)c1 ZINC000058592703 563208275 /nfs/dbraw/zinc/20/82/75/563208275.db2.gz YIZPAWCFKDQXBA-UHFFFAOYSA-N 1 0 478.593 3.310 1 0 JGAFRO C[N@@H+]1CCC[C@H](NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000058640594 563208552 /nfs/dbraw/zinc/20/85/52/563208552.db2.gz ODSKKJCPOZPDDF-URXFXBBRSA-N 1 0 454.018 3.344 1 0 JGAFRO Nn1c(=O)c2cccc(Cl)c2nc1CCCC[NH+]1CCN(c2ccc3ccccc3n2)CC1 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RPHPZHQLDZECGT-UHFFFAOYSA-N 1 0 461.547 3.206 1 0 JGAFRO C[NH+](C)CCc1c2cc(CCN3C(=O)NC(C)(C)C3=O)ccc2[nH]c1C(=O)Nc1ccccc1 ZINC000013557207 562973976 /nfs/dbraw/zinc/97/39/76/562973976.db2.gz HVRFWIWHEXRQQU-UHFFFAOYSA-N 1 0 461.566 3.397 1 0 JGAFRO COc1ccccc1N1CCN(CCN2C(=O)CC3(CC[NH+](Cc4ccccc4)CC3)CC2=O)CC1 ZINC000013560171 562975296 /nfs/dbraw/zinc/97/52/96/562975296.db2.gz CSAAHSGMWAZWDZ-UHFFFAOYSA-N 1 0 490.648 3.249 1 0 JGAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C ZINC000013581844 562975771 /nfs/dbraw/zinc/97/57/71/562975771.db2.gz BRTXZBROOQUGRQ-OZWPHOJSSA-N 1 0 476.621 3.002 1 0 JGAFRO C[N@@H+]1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1 ZINC000013584060 562976102 /nfs/dbraw/zinc/97/61/02/562976102.db2.gz COAWHBXFKIKJNJ-UHFFFAOYSA-N 1 0 485.009 3.023 1 0 JGAFRO [NH3+]CCCCCCNC(=O)CN1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000013588639 562977663 /nfs/dbraw/zinc/97/76/63/562977663.db2.gz MSWVRXJZRACKRQ-XMMPIXPASA-N 1 0 464.610 3.100 1 0 JGAFRO CC(=O)Nc1cccc(N2CC[NH+](CC3CCN(S(=O)(=O)CC4CCCCC4)CC3)CC2)c1 ZINC000013703872 562984697 /nfs/dbraw/zinc/98/46/97/562984697.db2.gz KSDUDINTMMXLNJ-UHFFFAOYSA-N 1 0 476.687 3.389 1 0 JGAFRO O=C(c1ccc(Br)cc1)N1CCN(C(=O)C2CCN(c3cc[nH+]cc3)CC2)CC1 ZINC000013835775 563001474 /nfs/dbraw/zinc/00/14/74/563001474.db2.gz IIIPAUHUADQDJI-UHFFFAOYSA-N 1 0 457.372 3.045 1 0 JGAFRO COc1ccccc1N1CC[NH+](CCCn2c(=O)c3ccccc3c(=O)n2-c2ccccc2)CC1 ZINC000013839381 563001630 /nfs/dbraw/zinc/00/16/30/563001630.db2.gz HAOITGOWYBTNMV-UHFFFAOYSA-N 1 0 470.573 3.373 1 0 JGAFRO CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(OCc2cccc(C(=O)N3CCCC3)c2)c(Cl)c1 ZINC000016955418 563013274 /nfs/dbraw/zinc/01/32/74/563013274.db2.gz HGOVZQHGWPATEK-UHFFFAOYSA-N 1 0 454.962 3.341 1 0 JGAFRO NC([NH3+])c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 ZINC000019332369 563014849 /nfs/dbraw/zinc/01/48/49/563014849.db2.gz DMUSEZGQWINXSL-DEOSSOPVSA-N 1 0 480.634 3.048 1 0 JGAFRO 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CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C[n+]1ccccc1 ZINC000029127068 563095398 /nfs/dbraw/zinc/09/53/98/563095398.db2.gz VLFAGQPIPZFMKR-MUUNZHRXSA-N 1 0 468.533 3.114 1 0 JGAFRO CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C[n+]1ccc(C)cc1 ZINC000029127021 563095447 /nfs/dbraw/zinc/09/54/47/563095447.db2.gz JIFZUIJINZRXAT-LJAQVGFWSA-N 1 0 482.560 3.422 1 0 JGAFRO Clc1cc(Nc2ncnc3[nH]nc(OCCN4CC[NH2+]CC4)c32)ccc1OCc1ccccn1 ZINC000029128763 563096557 /nfs/dbraw/zinc/09/65/57/563096557.db2.gz CAZQZPUZMIOJCR-UHFFFAOYSA-N 1 0 480.960 3.008 1 0 JGAFRO CC[C@@H]1C[C@H](N2CCC(C[NH+]3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)C(=O)O1 ZINC000029133673 563097679 /nfs/dbraw/zinc/09/76/79/563097679.db2.gz MULKRRNHLGUFNH-XXBNENTESA-N 1 0 451.007 3.482 1 0 JGAFRO COc1ccc(CC[N@H+](C)C[C@H](C)CN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029311091 563099775 /nfs/dbraw/zinc/09/97/75/563099775.db2.gz RUBVMXOPCVXPKD-IBGZPJMESA-N 1 0 470.610 3.459 1 0 JGAFRO COc1ccc(NCCC[N@H+](C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029317282 563100033 /nfs/dbraw/zinc/10/00/33/563100033.db2.gz RUNOJPWSRZJCSU-UHFFFAOYSA-N 1 0 485.625 3.472 1 0 JGAFRO CN(C(=O)[C@H](Cc1ccc(C(N)=[NH2+])s1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 ZINC000029413479 563103501 /nfs/dbraw/zinc/10/35/01/563103501.db2.gz CDIHUEPCASFEOL-NRFANRHFSA-N 1 0 484.647 3.476 1 0 JGAFRO CCC[C@H](O)[C@H](C[NH2+]Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000034358116 563113323 /nfs/dbraw/zinc/11/33/23/563113323.db2.gz MYRWGVLSDRMVLI-VXKWHMMOSA-N 1 0 479.543 3.488 1 0 JGAFRO C[NH2+][C@@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5c(Cl)c[nH]c5c4)C3=O)ccc21 ZINC000035880101 563121046 /nfs/dbraw/zinc/12/10/46/563121046.db2.gz VHNINODSIJPIJD-UXHICEINSA-N 1 0 458.971 3.112 1 0 JGAFRO COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)C[NH+]4CCCC4)nc3)c2cc1OC ZINC000035934761 563121342 /nfs/dbraw/zinc/12/13/42/563121342.db2.gz KEGXOZFSDUZGCJ-UHFFFAOYSA-N 1 0 451.483 3.183 1 0 JGAFRO O=C(NC1CC[NH+]([C@@H]2CCc3cc4oc(=O)[nH]c4cc32)CC1)c1cc(=O)c2ccc(F)cc2o1 ZINC000036351760 563127087 /nfs/dbraw/zinc/12/70/87/563127087.db2.gz ZZUJEMNDSKZYLV-LJQANCHMSA-N 1 0 463.465 3.248 1 0 JGAFRO NC(=O)C[N@@H+]1CCC2(C1)CCN(c1ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn1)CC2 ZINC000040395509 563139194 /nfs/dbraw/zinc/13/91/94/563139194.db2.gz FHRUVVOXWGOVFG-UHFFFAOYSA-N 1 0 490.633 3.422 1 0 JGAFRO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000040404984 563139948 /nfs/dbraw/zinc/13/99/48/563139948.db2.gz YFNMTPGXSFAFMF-AHWVRZQESA-N 1 0 499.567 3.399 1 0 JGAFRO C[C@H]([NH3+])C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N[C@@H](C)c2ccccc2)c1 ZINC000040406753 563140177 /nfs/dbraw/zinc/14/01/77/563140177.db2.gz GMDYTHKRAOIPNR-GJZGRUSLSA-N 1 0 459.472 3.346 1 0 JGAFRO C[NH+]1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(S(N)(=O)=O)cc6)ccc54)nc32)CC1 ZINC000040420226 563141259 /nfs/dbraw/zinc/14/12/59/563141259.db2.gz ZNVPPIGJBRRFCD-UHFFFAOYSA-N 1 0 487.589 3.172 1 0 JGAFRO O=c1[nH]c2cc(Cl)ccc2n1C1CC[NH+](C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 ZINC000040423496 563142337 /nfs/dbraw/zinc/14/23/37/563142337.db2.gz FNIWYWIHLOTVQU-UHFFFAOYSA-N 1 0 475.014 3.473 1 0 JGAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(NC(=O)c2c[nH]c3ccccc32)CC1 ZINC000040423573 563142461 /nfs/dbraw/zinc/14/24/61/563142461.db2.gz SIHLYSXGPGIQRL-UHFFFAOYSA-N 1 0 470.957 3.463 1 0 JGAFRO Cc1cc(C2CC[NH+](CCO)CC2)cc2[nH]c(-c3c(=O)[nH]ccc3NCCn3cc(Cl)cn3)nc21 ZINC000040862520 563150325 /nfs/dbraw/zinc/15/03/25/563150325.db2.gz JPXZSYDJAAJFSV-UHFFFAOYSA-N 1 0 496.015 3.360 1 0 JGAFRO Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3C[C@@H](C)[NH2+][C@@H](C)C3)cc2F)o1 ZINC000040935130 563157667 /nfs/dbraw/zinc/15/76/67/563157667.db2.gz MPVLVHKZKJIKCR-MRUHUIDDSA-N 1 0 463.575 3.146 1 0 JGAFRO O=C1COc2ccc(C[NH2+]C3CCC(O)(CCc4ccnc5cc6c(cc45)OCCO6)CC3)nc2N1 ZINC000045193134 563176543 /nfs/dbraw/zinc/17/65/43/563176543.db2.gz ZZBWCZNCEDMGQM-UHFFFAOYSA-N 1 0 490.560 3.128 1 0 JGAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc(OC)c(NC=O)c4)CC3)c2c1 ZINC000045194395 563177068 /nfs/dbraw/zinc/17/70/68/563177068.db2.gz QNONVVZXIJZHBK-VWLOTQADSA-N 1 0 464.566 3.108 1 0 JGAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@]1(c2cccc(C(C)(C)C)c2)CCNC(=O)C1 ZINC000045254264 563182330 /nfs/dbraw/zinc/18/23/30/563182330.db2.gz ZPLVBVXJWLOCEE-CLCZQPDDSA-N 1 0 487.591 3.066 1 0 JGAFRO COc1ccc(-n2cc(C(=O)NCCCC[NH+]3CCN(c4ccccc4Cl)CC3)nn2)cc1 ZINC000045319641 563187928 /nfs/dbraw/zinc/18/79/28/563187928.db2.gz FJCVKWGKIYZTFK-UHFFFAOYSA-N 1 0 468.989 3.262 1 0 JGAFRO NC(=[NH2+])Cc1c(C(=O)NN2CCOCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000045391680 563195174 /nfs/dbraw/zinc/19/51/74/563195174.db2.gz MMVQHFSDJUXBKM-UHFFFAOYSA-N 1 0 473.364 3.302 1 0 JGAFRO Cc1cc([C@H](OC[C@@H](O)C[N@H+](C)CCO)c2ccncc2)c2cc(Br)ccc2n1 ZINC000049049375 563199852 /nfs/dbraw/zinc/19/98/52/563199852.db2.gz BTPJNCWBMMFXIR-PGRDOPGGSA-N 1 0 460.372 3.092 1 0 JGAFRO C[NH2+]CCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2nc3ccccc3n2C)c1 ZINC000049113073 563202681 /nfs/dbraw/zinc/20/26/81/563202681.db2.gz SHWXIBNHWAGZQI-UHFFFAOYSA-N 1 0 485.514 3.017 1 0 JGAFRO COCC[NH2+]C[C@@H](O)CO[C@@H](c1ccncc1)c1cc(C)nc2ccc(Br)cc21 ZINC000049126334 563203011 /nfs/dbraw/zinc/20/30/11/563203011.db2.gz GYKUYSFRUDSFCS-GCJKJVERSA-N 1 0 460.372 3.404 1 0 JGAFRO COc1cc(N)c(Cl)cc1C(=O)NCC[N@H+](C)C[C@H]1CCCC[C@@]1(O)c1cccc(O)c1 ZINC000049803166 563204126 /nfs/dbraw/zinc/20/41/26/563204126.db2.gz HFOUMBDMIJJHCK-MZNJEOGPSA-N 1 0 461.990 3.376 1 0 JGAFRO C[NH+]1CCN(c2ccc(Nc3cc4c(cn3)c(=O)c(C(N)=O)cn4-c3ccc4c(c3)CCC4)cc2)CC1 ZINC000053059364 563204951 /nfs/dbraw/zinc/20/49/51/563204951.db2.gz RZASZBXSWIEAKW-UHFFFAOYSA-N 1 0 494.599 3.469 1 0 JGAFRO COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCC(=O)N(C)C)[NH2+]C2 ZINC000058569494 563207551 /nfs/dbraw/zinc/20/75/51/563207551.db2.gz SKSMFVZCCJUUTA-JOCHJYFZSA-N 1 0 479.606 3.309 1 0 JGAFRO CC(C)NC(=O)Cn1c(=O)c2cc(N3CCC([NH+](C)C)CC3)cn2cc1-c1cccc(Cl)c1 ZINC000058584036 563207971 /nfs/dbraw/zinc/20/79/71/563207971.db2.gz BMXNKFLJEJXKQP-UHFFFAOYSA-N 1 0 470.017 3.476 1 0 JGAFRO CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH2+]C)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000059201467 563208938 /nfs/dbraw/zinc/20/89/38/563208938.db2.gz ZPPBGECPYXNRPK-TZYAJKAJSA-N 1 0 478.637 3.022 1 0 JGAFRO Cn1cccc1CN1CCC[C@]2([NH2+][C@H](c3ccccc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000061921248 563211004 /nfs/dbraw/zinc/21/10/04/563211004.db2.gz BLPAYLAQCYUWSR-DOUCHOMGSA-N 1 0 482.584 3.032 3 0 JGAFRO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1Oc1ccccc1)[C@@H]32 ZINC000069482536 560078338 /nfs/dbraw/zinc/07/83/38/560078338.db2.gz FXGQSCPFAGCGFX-XEHBSKCQSA-N 1 0 490.600 3.157 1 0 biogenic,in-vitro JGAFRO CC(C)n1nc(C(=O)NC2CC[NH+](CCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21 ZINC000001490066 562920301 /nfs/dbraw/zinc/92/03/01/562920301.db2.gz ZZACRFMUOOPCJV-UHFFFAOYSA-N 1 0 459.550 3.108 1 0 JGAFRO O=C1c2ccccc2S(=O)(=O)N1CCCC[NH+]1CCN(c2nccc3sccc32)CC1 ZINC000001551141 562921174 /nfs/dbraw/zinc/92/11/74/562921174.db2.gz LIODOFLHMDNDLV-UHFFFAOYSA-N 1 0 456.593 3.043 1 0 JGAFRO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@H+](CCCOc3ccc4c(c3)OCO4)C1)CC2 ZINC000002003428 562924331 /nfs/dbraw/zinc/92/43/31/562924331.db2.gz UNZSIHKEJXTZRU-IBGZPJMESA-N 1 0 468.550 3.364 1 0 JGAFRO COc1cc2c(cc1OC)CN(C(=O)CC[NH+]1CCC(Oc3ccc4c(c3)OCO4)CC1)CC2 ZINC000002008253 562924477 /nfs/dbraw/zinc/92/44/77/562924477.db2.gz GVUJUZYSYMELSN-UHFFFAOYSA-N 1 0 468.550 3.251 1 0 JGAFRO C[NH+]1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCCO5)s3)cc2)CC1 ZINC000003816288 562928891 /nfs/dbraw/zinc/92/88/91/562928891.db2.gz YGEYFDLYGXSZCP-UHFFFAOYSA-N 1 0 451.552 3.223 1 0 in-vitro JGAFRO COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC3CC[NH+](C)CC3)c3ccccc32)c2ccccc12 ZINC000003816874 562928963 /nfs/dbraw/zinc/92/89/63/562928963.db2.gz QZDCJSLBKRIGNF-JOCHJYFZSA-N 1 0 479.602 3.351 1 0 JGAFRO COc1ccc2c(c1)[nH]c1c2CCN2C[C@H]3[C@H](C)OC(OC)=C(C(=O)OCC[NH+](C)C)[C@H]3C[C@H]12 ZINC000004212986 562932762 /nfs/dbraw/zinc/93/27/62/562932762.db2.gz HTVYZQDNQXGFOF-WWMNNVMHSA-N 1 0 469.582 3.093 1 0 in-man JGAFRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(c2nnc(-n3cccc3)s2)C1 ZINC000006578001 562937945 /nfs/dbraw/zinc/93/79/45/562937945.db2.gz XUSUDJFSKNZGCV-HXUWFJFHSA-N 1 0 450.612 3.326 3 0 JGAFRO O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NCCCN1CCN(c2ccccc2F)CC1 ZINC000008670550 562949104 /nfs/dbraw/zinc/94/91/04/562949104.db2.gz KSQQBSHUOFGFPY-UHFFFAOYSA-N 1 0 482.021 3.113 3 0 JGAFRO COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)cc2)cc1 ZINC000009833331 562956980 /nfs/dbraw/zinc/95/69/80/562956980.db2.gz PQOVSNBNAYTGOX-PMACEKPBSA-N 1 0 473.639 3.272 3 0 JGAFRO NC(=[NH2+])c1ccc(OCC[C@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])cc1 ZINC000013473937 562966540 /nfs/dbraw/zinc/96/65/40/562966540.db2.gz AIKZCPCLXWGIAG-IFMALSPDSA-N 1 0 458.603 3.134 1 0 JGAFRO C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])c(Cl)c1)c1cccc(Br)c1 ZINC000013489423 562968640 /nfs/dbraw/zinc/96/86/40/562968640.db2.gz CTGVDALUQXEVRH-JTQLQIEISA-N 1 0 452.740 3.385 1 0 JGAFRO CN(CCCc1ccccc1Cl)c1nc(NCCc2ccc(O)cc2)nc(N2CC[NH2+]CC2)n1 ZINC000013492570 562969726 /nfs/dbraw/zinc/96/97/26/562969726.db2.gz XWMDKLJFXDGCDU-UHFFFAOYSA-N 1 0 482.032 3.364 1 0 JGAFRO O=C(Cn1c(=O)c(NCCc2ccccc2)nc(Cl)c1-c1ccccc1)NCC1CC[NH2+]CC1 ZINC000013526910 562971625 /nfs/dbraw/zinc/97/16/25/562971625.db2.gz SRGBWECSJYBARW-UHFFFAOYSA-N 1 0 480.012 3.334 1 0 JGAFRO C[NH+](C)CCc1c2cc(CCN3C(=O)[C@@H]4CCCN4C3=O)ccc2[nH]c1C(=O)NCc1ccccc1 ZINC000013557215 562973981 /nfs/dbraw/zinc/97/39/81/562973981.db2.gz HQSASRYAVAUFDD-DEOSSOPVSA-N 1 0 487.604 3.171 1 0 JGAFRO O=C(c1ccc2c(c1)CC[NH2+]C2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000013584054 562976115 /nfs/dbraw/zinc/97/61/15/562976115.db2.gz HJKKVCFQOJGBSR-UHFFFAOYSA-N 1 0 469.994 3.286 1 0 JGAFRO CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC[NH+](C)C)CCCC3)C(=O)N2 ZINC000013588465 562977586 /nfs/dbraw/zinc/97/75/86/562977586.db2.gz QURZXQWHUTWQRW-HKWRFOASSA-N 1 0 456.612 3.131 1 0 JGAFRO CCC(=O)Nc1cccc(N2CC[NH+](CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1 ZINC000013703824 562984556 /nfs/dbraw/zinc/98/45/56/562984556.db2.gz UDRLQEFDNWYZEN-UHFFFAOYSA-N 1 0 458.628 3.224 1 0 JGAFRO Nc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(C2CCCCC2)C2CCCCC2)cs1 ZINC000013766349 562990705 /nfs/dbraw/zinc/99/07/05/562990705.db2.gz ISYOJGORNOWSJJ-PZJWPPBQSA-N 1 0 461.676 3.437 1 0 JGAFRO O=C(c1ccc(-n2c3ccccc3[nH]c(=O)c2=O)cc1)N1CCC[N@H+](Cc2ccccc2)CC1 ZINC000013783263 562992799 /nfs/dbraw/zinc/99/27/99/562992799.db2.gz SFBBIZSORCPZLR-UHFFFAOYSA-N 1 0 454.530 3.027 1 0 JGAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5nc(C)c(C)nc5sc4c3=O)C[C@@H]21 ZINC000013807913 562995509 /nfs/dbraw/zinc/99/55/09/562995509.db2.gz ZPVVIULVBCTDCI-MAUKXSAKSA-N 1 0 477.590 3.394 1 0 JGAFRO CN(c1ccc(NC(=O)NCC[NH+](C)C)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1 ZINC000014945164 563006594 /nfs/dbraw/zinc/00/65/94/563006594.db2.gz WDCDRYHNMJJKBE-UHFFFAOYSA-N 1 0 497.625 3.216 1 0 JGAFRO CCc1ccc(NS(=O)(=O)c2ccc(F)cc2CCC[NH+](CC)CC)c(C(=O)[O-])c1OCC[NH3+] ZINC000014965111 563009038 /nfs/dbraw/zinc/00/90/38/563009038.db2.gz JEAAJQWFRRNNSA-UHFFFAOYSA-N 1 0 495.617 3.499 1 0 JGAFRO CC[C@H](C)[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)CC1 ZINC000020239660 563015798 /nfs/dbraw/zinc/01/57/98/563015798.db2.gz OYGCTOOVQVTTTR-DVBCCOPCSA-N 1 0 490.626 3.090 3 0 JGAFRO C[C@@H](CN1CCN(C[C@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927947 563017983 /nfs/dbraw/zinc/01/79/83/563017983.db2.gz KNHNIKFGCWUBOJ-BKMJKUGQSA-N 1 0 452.618 3.251 1 0 JGAFRO C[C@@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927955 563018035 /nfs/dbraw/zinc/01/80/35/563018035.db2.gz KNHNIKFGCWUBOJ-NVQXNPDNSA-N 1 0 452.618 3.251 1 0 JGAFRO COc1ncc(-c2ccc3c(c2)OCO3)cc1C(=O)Nc1ccc(CN2CC[NH+](C)CC2)cc1 ZINC000022935315 563018962 /nfs/dbraw/zinc/01/89/62/563018962.db2.gz CBERCUUWKUESPW-UHFFFAOYSA-N 1 0 460.534 3.486 1 0 JGAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(OC)cc2)cc1OC ZINC000026013865 563021781 /nfs/dbraw/zinc/02/17/81/563021781.db2.gz CKGCDOLIHBJOLC-UHFFFAOYSA-N 1 0 463.962 3.446 1 0 JGAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(Br)c[nH]3)cc2)cc1OC ZINC000026014603 563021803 /nfs/dbraw/zinc/02/18/03/563021803.db2.gz PMSQBOXWSLBYFG-QGZVFWFLSA-N 1 0 476.371 3.428 1 0 JGAFRO [NH3+]CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NN1CCC(Cc2ccccc2)CC1 ZINC000026181618 563023843 /nfs/dbraw/zinc/02/38/43/563023843.db2.gz VUYFAMFIIFAPOD-SANMLTNESA-N 1 0 490.652 3.103 1 0 JGAFRO CCC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@H](CCCC[NH3+])N(Cc2ccccc2)C1=O ZINC000026380267 563026647 /nfs/dbraw/zinc/02/66/47/563026647.db2.gz IUNBBPBHNHLOBL-PKTZIBPZSA-N 1 0 450.583 3.434 1 0 JGAFRO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](CC4=Cc5ccccc5C4)CC3)[C@@H]1CO2 ZINC000026655846 563032385 /nfs/dbraw/zinc/03/23/85/563032385.db2.gz AQDOXXILINNVJB-BKMJKUGQSA-N 1 0 461.562 3.073 1 0 JGAFRO CC[NH+](CC)[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000026740950 563034651 /nfs/dbraw/zinc/03/46/51/563034651.db2.gz AFHWJSMKKWDOGU-AZIXLERZSA-N 1 0 455.507 3.456 1 0 JGAFRO COc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC ZINC000026822186 563035735 /nfs/dbraw/zinc/03/57/35/563035735.db2.gz PCYFGGBXPASOJI-NZQKXSOJSA-N 1 0 486.590 3.388 1 0 JGAFRO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1CC[C@H]([NH3+])C1=O)C2 ZINC000027323122 563042875 /nfs/dbraw/zinc/04/28/75/563042875.db2.gz CXEXWHKSWBBCDW-RLYAYYKLSA-N 1 0 485.694 3.051 1 0 JGAFRO CC(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)[NH3+] ZINC000027873133 563052544 /nfs/dbraw/zinc/05/25/44/563052544.db2.gz WRKRMPWLLXFBPG-BJKOFHAPSA-N 1 0 492.620 3.002 1 0 JGAFRO CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[NH+]1CCCCC1 ZINC000027900442 563053354 /nfs/dbraw/zinc/05/33/54/563053354.db2.gz PBHONWPIGUOEOK-MHZLTWQESA-N 1 0 459.546 3.108 1 0 JGAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1CC[NH2+]Cc1ccccc1 ZINC000027987950 563053834 /nfs/dbraw/zinc/05/38/34/563053834.db2.gz NWJPFGDQFLWPFI-LJAQVGFWSA-N 1 0 481.552 3.412 1 0 JGAFRO CCn1c(=O)/c(=C2\Sc3cc(C(F)(F)F)ccc3N2C)s/c1=C\c1cccc[n+]1CC ZINC000028095419 563055877 /nfs/dbraw/zinc/05/58/77/563055877.db2.gz NHYGQKWTBXQONW-XUTLUUPISA-N 1 0 464.558 3.393 1 0 JGAFRO CN(CC(=O)N(C)[C@H](C[N@@H+]1CC[C@@H](O)C1)c1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1 ZINC000028127268 563057013 /nfs/dbraw/zinc/05/70/13/563057013.db2.gz SWVFJCJLDYRSES-WIYYLYMNSA-N 1 0 464.393 3.332 1 0 JGAFRO CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCC[N@@H+]3CCN1CCN(Cc2cccnc2)CC1 ZINC000028332533 563059706 /nfs/dbraw/zinc/05/97/06/563059706.db2.gz FCOUCOHDHYPCAB-VYKTZEHYSA-N 1 0 459.638 3.017 1 0 JGAFRO O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)NCC[N@H+]1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000028529484 563068418 /nfs/dbraw/zinc/06/84/18/563068418.db2.gz MVDIHPTYPOOXGQ-GPXNEJASSA-N 1 0 467.639 3.099 1 0 JGAFRO Nc1ncc(/C=C/CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(c2ccccc2)c2ccccc2)s1 ZINC000028566562 563069765 /nfs/dbraw/zinc/06/97/65/563069765.db2.gz GVMWUBLKSRGEMD-VYIQKETKSA-N 1 0 475.618 3.005 1 0 JGAFRO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O ZINC000028640474 563072187 /nfs/dbraw/zinc/07/21/87/563072187.db2.gz YMGCQAHDDYCKLB-QGZVFWFLSA-N 1 0 468.985 3.386 1 0 in-vivo JGAFRO CC[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O ZINC000028640157 563072208 /nfs/dbraw/zinc/07/22/08/563072208.db2.gz FKCDNDBJVOQPJB-FQEVSTJZSA-N 1 0 468.985 3.386 1 0 in-vivo JGAFRO Cc1cc2nc(Nc3ccc(S(=O)(=O)NCC[NH+]4CCCC4)cc3)nnc2cc1Br ZINC000028702828 563074781 /nfs/dbraw/zinc/07/47/81/563074781.db2.gz BPKCVPQTTDYEFX-UHFFFAOYSA-N 1 0 491.415 3.213 1 0 JGAFRO CCCCN(C(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]12)c1ccc(C(=O)OCC[NH+](C)C)cc1 ZINC000028756414 563077749 /nfs/dbraw/zinc/07/77/49/563077749.db2.gz QUMKJYJSFBLOLV-QZNHQXDQSA-N 1 0 490.670 3.264 1 0 JGAFRO O=C(NC1CC[NH+](Cc2cccnc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000028895374 563085582 /nfs/dbraw/zinc/08/55/82/563085582.db2.gz RCZJRHNCCYAUQL-VWLOTQADSA-N 1 0 478.618 3.169 1 0 JGAFRO CC[NH+](CC)CCCNc1n[nH]c2c1CCCc1cc(N3C[C@H](CNC(C)=O)OC3=O)ccc1-2 ZINC000028950291 563086871 /nfs/dbraw/zinc/08/68/71/563086871.db2.gz ZXIRGYWWEAAXHS-FQEVSTJZSA-N 1 0 468.602 3.171 1 0 JGAFRO CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CCCC2)cc(N2CCCC2=O)c1 ZINC000028978380 563090359 /nfs/dbraw/zinc/09/03/59/563090359.db2.gz NTZXVJXVQDVOLV-IZZNHLLZSA-N 1 0 478.637 3.479 1 0 JGAFRO CCc1cc(NC(=O)N[C@H](C)[C@@H](O)C[N@H+](C)CCCc2ccc(F)cc2)cc(-c2nnnn2C)c1 ZINC000029039065 563091047 /nfs/dbraw/zinc/09/10/47/563091047.db2.gz HNZBBDVTXTVMDD-HXOBKFHXSA-N 1 0 483.592 3.014 1 0 JGAFRO 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CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)[C@H](O)C[NH2+]C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)CC ZINC000029416094 563103664 /nfs/dbraw/zinc/10/36/64/563103664.db2.gz YQURZTPILKYJCN-RKGSWTEASA-N 1 0 475.671 3.177 1 0 JGAFRO Cc1ccc(CNC(=O)COc2ccc(OCC[NH2+]C[C@@H](O)COc3ccccc3)cc2)cc1 ZINC000029473064 563104737 /nfs/dbraw/zinc/10/47/37/563104737.db2.gz GTDJBVBKSOXOMT-HSZRJFAPSA-N 1 0 464.562 3.099 1 0 JGAFRO Cn1c(=O)ccc2ccc(C[NH+]3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)cc21 ZINC000035801877 563120361 /nfs/dbraw/zinc/12/03/61/563120361.db2.gz ZWAQGKCYZQHRHG-UHFFFAOYSA-N 1 0 461.493 3.178 1 0 JGAFRO Cc1ccc(O)cc1Nc1cc(OCCN2CC[NH+](C)CC2)nc(-n2cnc3ccccc32)n1 ZINC000036187677 563123950 /nfs/dbraw/zinc/12/39/50/563123950.db2.gz MOVGDCRHBYCORJ-UHFFFAOYSA-N 1 0 459.554 3.199 1 0 JGAFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCN2CCOCC2)=[NH+][C@H]1CCc1ccccc1 ZINC000036379145 563127471 /nfs/dbraw/zinc/12/74/71/563127471.db2.gz NXVAJIWWOKSPAD-VWLOTQADSA-N 1 0 476.621 3.228 3 0 JGAFRO COC(=O)[C@@]12CCCC[N@@H+]1[C@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12 ZINC000036386474 563128828 /nfs/dbraw/zinc/12/88/28/563128828.db2.gz IIYKAEAVUUTDSC-ANAFOTAVSA-N 1 0 478.545 3.054 3 0 JGAFRO CCn1c(=O)/c(=C2/SCCN2C)s/c1=C/c1sc2ccc3ccccc3c2[n+]1CC ZINC000038146364 563131722 /nfs/dbraw/zinc/13/17/22/563131722.db2.gz GWPCWUNLMHYOOF-XTQSDGFTSA-N 1 0 454.666 3.178 1 0 JGAFRO Nn1c(=O)c2c(Cl)cccc2nc1CCCC[NH+]1CCN(c2ccc3ccccc3n2)CC1 ZINC000038335812 563133857 /nfs/dbraw/zinc/13/38/57/563133857.db2.gz ASIIZNZQUBPOJQ-UHFFFAOYSA-N 1 0 462.985 3.457 1 0 JGAFRO O=C(c1ccc(O)cc1OC[C@@H](O)C[NH+]1CCC2(Cc3cc(Cl)ccc3O2)CC1)N1CCCC1 ZINC000038661094 563135333 /nfs/dbraw/zinc/13/53/33/563135333.db2.gz YSKHHXOZIGRPPI-NRFANRHFSA-N 1 0 486.996 3.491 1 0 JGAFRO O=C(c1nc2ccccc2n1Cc1ccccc1)N1CCC[C@@H]1C(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000040412253 563140961 /nfs/dbraw/zinc/14/09/61/563140961.db2.gz BNFHYHIGCYLQMP-AREMUKBSSA-N 1 0 494.599 3.433 1 0 JGAFRO C[NH+](C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCS3(=O)=O)ncc1C(F)(F)F ZINC000040899770 563154524 /nfs/dbraw/zinc/15/45/24/563154524.db2.gz BBZHHJCMVZXOQN-HZPDHXFCSA-N 1 0 455.506 3.463 1 0 JGAFRO C[C@H]([NH3+])C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N(C)Cc2ccccc2)c1 ZINC000040917701 563155869 /nfs/dbraw/zinc/15/58/69/563155869.db2.gz PTUZCWFPYBXMJC-HNNXBMFYSA-N 1 0 459.472 3.127 1 0 JGAFRO CC[NH2+][C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2(C)C ZINC000040934751 563157586 /nfs/dbraw/zinc/15/75/86/563157586.db2.gz QHRCPVIDQNJAIN-PLMTUMEDSA-N 1 0 474.593 3.357 1 0 JGAFRO COc1ccc2nccc([C@H](O)CN3CCC([NH2+]Cc4ccc5c(c4C)OCCO5)CC3)c2n1 ZINC000045323501 563188896 /nfs/dbraw/zinc/18/88/96/563188896.db2.gz RMLKZXPYTSTTTA-JOCHJYFZSA-N 1 0 464.566 3.006 1 0 JGAFRO COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CN[C@@H]2CC[NH2+]C2)c1 ZINC000049033282 563198191 /nfs/dbraw/zinc/19/81/91/563198191.db2.gz MTFSICMATXENLK-GOSISDBHSA-N 1 0 473.499 3.281 1 0 JGAFRO CNC(=O)CN1c2ccccc2N(C2CC[NH+]([C@@H]3CC[C@@H]4CCCC[C@@H]4C3)CC2)S1(=O)=O ZINC000049034296 563198460 /nfs/dbraw/zinc/19/84/60/563198460.db2.gz VZLSLBVSXDAJEI-QKNQBKEWSA-N 1 0 460.644 3.127 1 0 JGAFRO CC1(C)O[C@@H]2[C@H](C[NH2+]Cc3ccccc3)O[C@H](CC(=O)NCCc3c[nH]c4ccccc34)[C@@H]2O1 ZINC000049113671 563202698 /nfs/dbraw/zinc/20/26/98/563202698.db2.gz QTQJZLSUROYVQY-MFYWSIJSSA-N 1 0 463.578 3.294 1 0 JGAFRO CC(C)NC(=O)Cn1c(=O)c2cc(N3CCC4(C[NH2+]C4)CC3)cn2cc1-c1cccc(Cl)c1 ZINC000058468581 563206522 /nfs/dbraw/zinc/20/65/22/563206522.db2.gz VYVBDDCCTCQFCD-UHFFFAOYSA-N 1 0 468.001 3.136 1 0 JGAFRO COc1ccc(-c2cc(-c3c(O)c([C@@H]4CC[N@H+](C)[C@H]4CO)c(OC)cc3OC)[nH]n2)c(OC)c1 ZINC000058554829 563207242 /nfs/dbraw/zinc/20/72/42/563207242.db2.gz LIIRKJMRPQGWKE-APWZRJJASA-N 1 0 469.538 3.264 1 0 JGAFRO CC(C)NC(=O)Cn1c(=O)c2cc(OCC[NH+]3CCCCC3)nn2cc1-c1cccc(Cl)c1 ZINC000058592118 563208209 /nfs/dbraw/zinc/20/82/09/563208209.db2.gz AKDJMBHEZXZXTL-UHFFFAOYSA-N 1 0 471.989 3.206 1 0 JGAFRO COc1ccccc1C[NH2+]Cc1cccc(CC[NH2+]C[C@H](O)c2ccc([O-])c3[nH]c(=O)sc32)c1 ZINC000059083343 563208805 /nfs/dbraw/zinc/20/88/05/563208805.db2.gz VKCKAMBPNXKGHL-QFIPXVFZSA-N 1 0 479.602 3.459 1 0 JGAFRO CN1C(=O)[C@H]2[C@@H](c3ccc(C(F)(F)F)cc3)[NH2+][C@]3(CCCN(Cc4ccc(F)cc4)C3=O)[C@H]2C1=O ZINC000061921198 563211014 /nfs/dbraw/zinc/21/10/14/563211014.db2.gz JCIKUOLCMAKBPK-DBYOASNMSA-N 1 0 489.469 3.281 3 0 JGAFRO COc1cc(CC2([C@@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)OC(C)=O)CC[NH2+]CC2)ccc1O ZINC000085596832 291498087 /nfs/dbraw/zinc/49/80/87/291498087.db2.gz RYXYXJBMLQBBRW-XVWGUNQUSA-N 1 0 465.587 3.118 1 0 biogenic,in-vitro JGAFRO CCCC[N@H+](C)CCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C ZINC000008595657 520408269 /nfs/dbraw/zinc/40/82/69/520408269.db2.gz VKFHYFTVKRKIEE-UHFFFAOYSA-N 1 0 461.566 3.348 3 0 JGAFRO C[NH2+]CO[C@@H]1Cc2c(cc(OCCO)c3c2CCc2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1 ZINC000085568187 560070247 /nfs/dbraw/zinc/07/02/47/560070247.db2.gz JGIGRYFBKDEAIP-IXCJQBJRSA-N 1 0 493.556 3.481 1 0 biogenic,in-vitro JGAFRO OCC[NH+](CCO)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12 ZINC000003815131 562928799 /nfs/dbraw/zinc/92/87/99/562928799.db2.gz OSXILVFPMQVTSK-UHFFFAOYSA-N 1 0 456.344 3.404 1 0 JGAFRO Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCC(C)CC2)c(C)c1 ZINC000003834134 562929547 /nfs/dbraw/zinc/92/95/47/562929547.db2.gz IAGDKMMVEZAZLT-QFIPXVFZSA-N 1 0 470.639 3.044 1 0 JGAFRO CC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2cccc3ccccc32)CC1 ZINC000003834122 562929590 /nfs/dbraw/zinc/92/95/90/562929590.db2.gz VXCUALOQISCVQB-QHCPKHFHSA-N 1 0 478.618 3.272 1 0 JGAFRO CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(C[NH2+]C(CO)CO)cc3)s2)o1 ZINC000003992371 562931790 /nfs/dbraw/zinc/93/17/90/562931790.db2.gz FDWQSLRDIBRKEI-UHFFFAOYSA-N 1 0 490.651 3.345 1 0 JGAFRO COC(=O)c1ccc(OCCC[N@@H+]2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1 ZINC000004392958 562933292 /nfs/dbraw/zinc/93/32/92/562933292.db2.gz NSQRGSWZYFUKLZ-OAQYLSRUSA-N 1 0 482.577 3.422 1 0 JGAFRO Cc1ccc2c(c1)NC(=O)[C@H](CC(=O)NCCC[NH+]1CCN(c3cc(C)ccc3C)CC1)O2 ZINC000006577578 562937758 /nfs/dbraw/zinc/93/77/58/562937758.db2.gz NIQATHJCBKDUBY-DEOSSOPVSA-N 1 0 450.583 3.030 3 0 JGAFRO Cc1ccc2c(c1)NC(=O)[C@@H](CC(=O)NCCC[NH+]1CCN(c3cc(C)ccc3C)CC1)O2 ZINC000006577579 562937779 /nfs/dbraw/zinc/93/77/79/562937779.db2.gz NIQATHJCBKDUBY-XMMPIXPASA-N 1 0 450.583 3.030 3 0 JGAFRO CC[C@@]1(C2CC[NH+](Cc3ccc(OC)cc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O ZINC000012029910 562958776 /nfs/dbraw/zinc/95/87/76/562958776.db2.gz HBWDMGVIVDZNKY-CUNXSJBXSA-N 1 0 479.577 3.448 1 0 JGAFRO C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cc(C(N)=[NH2+])ccc1N ZINC000013442394 562963582 /nfs/dbraw/zinc/96/35/82/562963582.db2.gz MDUFOTTWJXBBOS-CIAFOILYSA-N 1 0 485.516 3.346 1 0 JGAFRO CN1CCN(c2nc(NCCCCc3ccccc3)[nH+]c(NCCc3ccc(O)cc3)n2)CC1 ZINC000013492557 562969752 /nfs/dbraw/zinc/96/97/52/562969752.db2.gz AYHUOEMBVSDVSF-UHFFFAOYSA-N 1 0 461.614 3.418 1 0 JGAFRO C[NH+]1CCOCCn2cc(c3ccccc32)C2=C(c3cn(c4ccccc34)CCOCC1)C(=O)NC2=O ZINC000013538500 562972916 /nfs/dbraw/zinc/97/29/16/562972916.db2.gz JISUVVYQUNDVBH-UHFFFAOYSA-N 1 0 498.583 3.142 1 0 JGAFRO CN(Cc1ccccc1)C(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CC[NH+](C)C ZINC000013557185 562973944 /nfs/dbraw/zinc/97/39/44/562973944.db2.gz FTUZUJWUKMJPND-UHFFFAOYSA-N 1 0 489.620 3.417 1 0 JGAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000013687573 562984599 /nfs/dbraw/zinc/98/45/99/562984599.db2.gz NQEGSKXLUMFKJZ-XMMPIXPASA-N 1 0 458.606 3.439 1 0 JGAFRO Cc1cc(O)cc(C)c1C[C@@H]([NH3+])C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1 ZINC000013735499 562985832 /nfs/dbraw/zinc/98/58/32/562985832.db2.gz FSTJDHFKDBURPU-CJFMBICVSA-N 1 0 451.611 3.255 1 0 JGAFRO COc1ccccc1N1CC[NH+](CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1 ZINC000013761033 562989767 /nfs/dbraw/zinc/98/97/67/562989767.db2.gz ZDQFLGSBTLYBIX-UHFFFAOYSA-N 1 0 459.641 3.102 1 0 JGAFRO CCN(CC)C(=O)C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCCC1 ZINC000013780839 562991986 /nfs/dbraw/zinc/99/19/86/562991986.db2.gz CYHYPLXEPSDDAV-LADGPHEKSA-N 1 0 491.076 3.354 1 0 JGAFRO CC1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2cccc3ccccc32)CC1 ZINC000013782560 562992656 /nfs/dbraw/zinc/99/26/56/562992656.db2.gz VXCUALOQISCVQB-HSZRJFAPSA-N 1 0 478.618 3.272 1 0 JGAFRO CS(=O)(=O)c1cc(F)cc(-c2cc(N3C[C@H]([NH3+])[C@@H](c4cc(F)c(F)cc4F)C3)ncn2)c1 ZINC000014958759 563008155 /nfs/dbraw/zinc/00/81/55/563008155.db2.gz UBXGPYOGZWQEDB-BEFAXECRSA-N 1 0 466.460 3.035 1 0 JGAFRO C[C@@H]1CCC[C@@H](C)[NH+]1CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 ZINC000015943794 563012627 /nfs/dbraw/zinc/01/26/27/563012627.db2.gz AKJYPSYIENCAAT-NHCUHLMSSA-N 1 0 486.620 3.404 3 0 JGAFRO Cc1ccc(C(=O)CSc2nc3ccc(C(=O)NCC[NH+]4CCCCC4)cc3c(=O)[nH]2)cc1 ZINC000015952283 563012647 /nfs/dbraw/zinc/01/26/47/563012647.db2.gz WTRSJOOCPIKPPX-UHFFFAOYSA-N 1 0 464.591 3.422 3 0 JGAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(C(C)=O)c(C)[nH]3)cc2)cc1OC ZINC000026015599 563021853 /nfs/dbraw/zinc/02/18/53/563021853.db2.gz WWLUDRJUWGKUNO-HXUWFJFHSA-N 1 0 453.539 3.177 1 0 JGAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C(C)=O)c(C)[nH]3)cc2)cc1OC ZINC000026015605 563021855 /nfs/dbraw/zinc/02/18/55/563021855.db2.gz WWLUDRJUWGKUNO-FQEVSTJZSA-N 1 0 453.539 3.177 1 0 JGAFRO COCc1[nH]c(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)nc1C ZINC000026018616 563021887 /nfs/dbraw/zinc/02/18/87/563021887.db2.gz MUOQAUZJXIUBNA-HXUWFJFHSA-N 1 0 455.555 3.121 1 0 JGAFRO CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)N1CCCCC1)C(=[NH2+])N2)C1CCCCC1 ZINC000026258501 563024726 /nfs/dbraw/zinc/02/47/26/563024726.db2.gz CESDTWPSVRIIIH-UHFFFAOYSA-N 1 0 469.630 3.411 1 0 JGAFRO Cc1ccc2oc(=O)n(C3CC[NH+](CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c2c1 ZINC000026500009 563029035 /nfs/dbraw/zinc/02/90/35/563029035.db2.gz SSVDRIUIQGHMLI-UHFFFAOYSA-N 1 0 469.563 3.165 1 0 JGAFRO Cc1cccc2oc(=O)n(C3CC[NH+](CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c21 ZINC000026502447 563029257 /nfs/dbraw/zinc/02/92/57/563029257.db2.gz JOAYDGACBFIMIA-UHFFFAOYSA-N 1 0 469.563 3.165 1 0 JGAFRO COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COC[C@]2(C1)OCC[NH2+][C@H]2c1ccc(F)cc1 ZINC000026568433 563029737 /nfs/dbraw/zinc/02/97/37/563029737.db2.gz RKQVTHFZZOFIFL-PDXHDDNESA-N 1 0 493.461 3.433 1 0 JGAFRO O[C@@H](Cn1cnc2c1ncnc2Cl)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026577559 563030773 /nfs/dbraw/zinc/03/07/73/563030773.db2.gz DLDRPGOUVROVGQ-OAQYLSRUSA-N 1 0 462.985 3.248 1 0 JGAFRO COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCC[N@H+](CCCOc3ccc4c(c3)OCO4)C1)CC2 ZINC000026818487 563035581 /nfs/dbraw/zinc/03/55/81/563035581.db2.gz MMVPKDPPMUAQKB-HXUWFJFHSA-N 1 0 482.577 3.498 1 0 JGAFRO COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC ZINC000026822191 563035774 /nfs/dbraw/zinc/03/57/74/563035774.db2.gz PCYFGGBXPASOJI-OFNKIYASSA-N 1 0 486.590 3.388 1 0 JGAFRO COc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1 ZINC000026825892 563035989 /nfs/dbraw/zinc/03/59/89/563035989.db2.gz VSZCPPJUXDZYLB-URXFXBBRSA-N 1 0 456.564 3.379 1 0 JGAFRO CN(C(=O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccc(C(=[NH2+])NN)cc1)C1CCCC1 ZINC000027185154 563040898 /nfs/dbraw/zinc/04/08/98/563040898.db2.gz NIALXKZFAZNYPR-HSZRJFAPSA-N 1 0 479.606 3.049 1 0 JGAFRO CN(C(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccc(C(=[NH2+])NN)cc1)C1CCCC1 ZINC000027185146 563040904 /nfs/dbraw/zinc/04/09/04/563040904.db2.gz NIALXKZFAZNYPR-QHCPKHFHSA-N 1 0 479.606 3.049 1 0 JGAFRO CC(C)C[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@@H](C)[NH3+])C(=O)Nc1ccccc1 ZINC000027428669 563044120 /nfs/dbraw/zinc/04/41/20/563044120.db2.gz YCFIKRHPDITMJW-OIBXWCBGSA-N 1 0 452.599 3.011 1 0 JGAFRO COc1ccc(S(=O)(=O)N2CCc3c(Cl)ccc(Cl)c3C2)cc1N1CC[NH2+]CC1 ZINC000027651311 563048621 /nfs/dbraw/zinc/04/86/21/563048621.db2.gz WIGRWVDYGPCQQT-UHFFFAOYSA-N 1 0 456.395 3.159 1 0 JGAFRO NC(=[NH2+])c1cccc(-c2ocnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000027710958 563049711 /nfs/dbraw/zinc/04/97/11/563049711.db2.gz WLSAGDZSRHJXRF-UHFFFAOYSA-N 1 0 461.503 3.192 1 0 JGAFRO CC(C)([NH3+])C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(C[C@@H](O)c3ccccc32)CC1 ZINC000027725201 563050466 /nfs/dbraw/zinc/05/04/66/563050466.db2.gz SGKUIEBGUUGTOZ-DNQXCXABSA-N 1 0 463.622 3.229 1 0 JGAFRO C[NH+]1CCC(NC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027998355 563054323 /nfs/dbraw/zinc/05/43/23/563054323.db2.gz FOQJAZUXBJJJLX-XMMPIXPASA-N 1 0 454.018 3.344 1 0 JGAFRO COc1ccccc1NC(=O)Nc1ccc(C[C@@H](CO)[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000028347661 563060808 /nfs/dbraw/zinc/06/08/08/563060808.db2.gz STRWSSNCXNGKII-VXKWHMMOSA-N 1 0 465.550 3.272 1 0 JGAFRO CN(C)c1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CC[N@H+](C)C4)C3)s2)cc1 ZINC000028461255 563064571 /nfs/dbraw/zinc/06/45/71/563064571.db2.gz GCJQKHPYEIAUHD-RTWAWAEBSA-N 1 0 469.655 3.383 1 0 JGAFRO COc1ccc(-c2cc3[nH]c(=O)n(CCC[NH+]4CCN(c5ccccc5OC)CC4)c(=O)c3[nH]2)cc1 ZINC000028470138 563065355 /nfs/dbraw/zinc/06/53/55/563065355.db2.gz NSXWXRWMWCJXJX-UHFFFAOYSA-N 1 0 489.576 3.327 1 0 JGAFRO CC(C)(C)c1nc(N2CC[NH+](CCCCn3ccc(N4CCC4)nc3=O)CC2)cc(C(F)(F)F)n1 ZINC000028566496 563069667 /nfs/dbraw/zinc/06/96/67/563069667.db2.gz KXNPPUPYHKPSNB-UHFFFAOYSA-N 1 0 493.578 3.162 1 0 JGAFRO CS(=O)(=O)N1CCC([C@@H]2c3ccc(Cl)cc3C=C(N3CC[NH2+]CC3)c3cccnc32)CC1 ZINC000028570507 563070641 /nfs/dbraw/zinc/07/06/41/563070641.db2.gz ZIGSEKZLCYCKCR-HSZRJFAPSA-N 1 0 473.042 3.255 1 0 JGAFRO CNc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)nc2c1cc(OC)cc2N1CC[NH+](C)CC1 ZINC000028639616 563072094 /nfs/dbraw/zinc/07/20/94/563072094.db2.gz SLPCESKZSKOAHD-UHFFFAOYSA-N 1 0 490.608 3.126 1 0 JGAFRO COc1ccc(CCN(CC(N)=O)C(=O)C[NH2+]CCC(c2ccccc2)c2ccccc2)cc1 ZINC000028640233 563072180 /nfs/dbraw/zinc/07/21/80/563072180.db2.gz BOFMTZISBMPCJE-UHFFFAOYSA-N 1 0 459.590 3.363 1 0 JGAFRO COc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)nc2c1cc(F)cc2N1CC[NH+](C)CC1 ZINC000028639928 563072213 /nfs/dbraw/zinc/07/22/13/563072213.db2.gz IXZBMAVJNJWLBA-UHFFFAOYSA-N 1 0 479.556 3.223 1 0 JGAFRO O=C(CN1CCN(C(=O)CCCC[NH+]2CCN(c3ccccc3)CC2)CC1)Nc1ccccc1Cl ZINC000028646742 563073441 /nfs/dbraw/zinc/07/34/41/563073441.db2.gz ZZZBXOYAIBRFJY-UHFFFAOYSA-N 1 0 498.071 3.415 1 0 JGAFRO O=C(CCCC[NH+]1CCN(C[C@H]2CC(=O)NN=C2c2ccccc2)CC1)c1ccc(F)cc1 ZINC000028701603 563074411 /nfs/dbraw/zinc/07/44/11/563074411.db2.gz HIVUNBLFDGOCBR-JOCHJYFZSA-N 1 0 450.558 3.337 1 0 JGAFRO O=C([C@@H]1CCC[NH2+]1)N1CCN(c2nc3ncccc3c(NCc3ccc(Cl)cc3Cl)n2)CC1 ZINC000028817858 563080062 /nfs/dbraw/zinc/08/00/62/563080062.db2.gz NMEJJNBJNRNRJQ-IBGZPJMESA-N 1 0 486.407 3.344 1 0 JGAFRO [NH3+]Cc1ccc2c(c1)nc(Cn1c3ccccc3c(=O)n(CC(F)(F)F)c1=O)n2CCCCF ZINC000028824482 563081914 /nfs/dbraw/zinc/08/19/14/563081914.db2.gz NSXPXMPNUBYBSF-UHFFFAOYSA-N 1 0 477.462 3.332 1 0 JGAFRO [NH3+]C1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc[n+]5[O-])c(Cl)c4)c23)CC1 ZINC000028903188 563086342 /nfs/dbraw/zinc/08/63/42/563086342.db2.gz XJKTUTUQMCPTDY-UHFFFAOYSA-N 1 0 479.972 3.262 1 0 JGAFRO [NH3+]C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5ccccn5)c4)c23)CC1 ZINC000028903146 563086412 /nfs/dbraw/zinc/08/64/12/563086412.db2.gz NLIUCSKZGNJKGU-UHFFFAOYSA-N 1 0 453.554 3.189 1 0 JGAFRO CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCC[N@@H+]1CCC(=O)N(C)CC1)c1ccccc1 ZINC000028951437 563087238 /nfs/dbraw/zinc/08/72/38/563087238.db2.gz SDWJBJHQWZLCOE-RPLLCQBOSA-N 1 0 478.568 3.234 1 0 JGAFRO O=C(N[C@@H](C(=O)N1CCC(C[N@H+]2CCC[C@H]2CO)CC1)c1ccccc1)c1ccc2cc[nH]c2c1 ZINC000028957259 563088430 /nfs/dbraw/zinc/08/84/30/563088430.db2.gz XTSZQMFNQCTYNK-AZGAKELHSA-N 1 0 474.605 3.334 1 0 JGAFRO C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)C[N@H+](CCCc1ccc(F)cc1)CC1CC1 ZINC000029039055 563091104 /nfs/dbraw/zinc/09/11/04/563091104.db2.gz VIBMAXOUSNSFOR-KOSHJBKYSA-N 1 0 495.603 3.232 1 0 JGAFRO CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C[n+]1ccccc1 ZINC000029127069 563095413 /nfs/dbraw/zinc/09/54/13/563095413.db2.gz VLFAGQPIPZFMKR-NDEPHWFRSA-N 1 0 468.533 3.114 1 0 JGAFRO CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2cc(Cl)ccc2c(C[n+]2ccccc2)c1C3 ZINC000029127204 563095483 /nfs/dbraw/zinc/09/54/83/563095483.db2.gz BVLRZMRKIDWSAS-HHHXNRCGSA-N 1 0 488.951 3.459 1 0 JGAFRO CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)c(C)cc1c2C[n+]1ccccc1 ZINC000029131542 563097140 /nfs/dbraw/zinc/09/71/40/563097140.db2.gz SNJXHVLPVRGHSC-LJAQVGFWSA-N 1 0 482.560 3.422 1 0 JGAFRO O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)c1ccc(Cl)cc1 ZINC000029133767 563097692 /nfs/dbraw/zinc/09/76/92/563097692.db2.gz TXKIESIEWNDVGJ-XGTKUTNFSA-N 1 0 480.992 3.408 1 0 JGAFRO CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(C)CC1)[NH+](C)C ZINC000029481912 563105347 /nfs/dbraw/zinc/10/53/47/563105347.db2.gz LCBOTCOQOVOXPO-SVBPBHIXSA-N 1 0 494.680 3.043 1 0 JGAFRO CC(=O)c1cc(NC(=O)c2cccc(I)c2)ccc1OC[C@H](O)C[NH2+]C(C)C ZINC000031416243 563107938 /nfs/dbraw/zinc/10/79/38/563107938.db2.gz INNWGBHHCCXSGM-GOSISDBHSA-N 1 0 496.345 3.484 1 0 JGAFRO CC(=O)c1cc(NC(=O)c2cccc(I)c2)ccc1OC[C@@H](O)C[NH2+]C(C)C ZINC000031416247 563107958 /nfs/dbraw/zinc/10/79/58/563107958.db2.gz INNWGBHHCCXSGM-SFHVURJKSA-N 1 0 496.345 3.484 1 0 JGAFRO Nc1nc2c(cnn2CC[N@@H+]2CCc3ccc(Br)cc3CC2)c2nc(-c3ccco3)nn21 ZINC000034326215 563113266 /nfs/dbraw/zinc/11/32/66/563113266.db2.gz BYBYOCSOAACENO-UHFFFAOYSA-N 1 0 493.369 3.180 1 0 JGAFRO CCn1cc(C[NH+]2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O ZINC000034602352 563113899 /nfs/dbraw/zinc/11/38/99/563113899.db2.gz AFAITHRNRONGKR-UHFFFAOYSA-N 1 0 486.620 3.491 1 0 JGAFRO NC(=[NH2+])Nc1ccc([C@@H]2C/C(=C/I)OC(=O)[C@H]2NC(=O)c2ccccc2)cc1 ZINC000034633572 563114234 /nfs/dbraw/zinc/11/42/34/563114234.db2.gz XDKMLHUPRBBCGK-VIVNAEHYSA-N 1 0 490.301 3.097 1 0 JGAFRO CCc1nn(CCOCC(F)(F)F)c2c1nc(N(C)C1CC[NH+](C)CC1)nc2Nc1ccncn1 ZINC000034643822 563114426 /nfs/dbraw/zinc/11/44/26/563114426.db2.gz RFUQTPAAFXXWIY-UHFFFAOYSA-N 1 0 493.538 3.032 1 0 JGAFRO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1cccc(Cl)c1 ZINC000034801564 563115529 /nfs/dbraw/zinc/11/55/29/563115529.db2.gz QEQLUORAGYDGGJ-NRFANRHFSA-N 1 0 476.982 3.418 1 0 JGAFRO [NH3+]CCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)ccn3)s2)c1 ZINC000034841379 563116673 /nfs/dbraw/zinc/11/66/73/563116673.db2.gz KHXSCCNIHWKJPW-UHFFFAOYSA-N 1 0 459.526 3.268 1 0 JGAFRO COc1cc(CC(=O)N2CCC(Nc3cccc(F)c3)CC2)ccc1CN1CC[NH2+][C@@H](C)C1 ZINC000034849836 563116912 /nfs/dbraw/zinc/11/69/12/563116912.db2.gz RZUVFLXHPIZOTG-IBGZPJMESA-N 1 0 454.590 3.274 1 0 JGAFRO CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4C[NH2+]C4CCCCC4)ccc3N2C1 ZINC000035850172 563120737 /nfs/dbraw/zinc/12/07/37/563120737.db2.gz JUQKZWOQTMDWNU-SFHVURJKSA-N 1 0 458.628 3.203 1 0 JGAFRO CC(C)CC[NH2+]Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349157 563126546 /nfs/dbraw/zinc/12/65/46/563126546.db2.gz NDRKKYKATHSGMT-UHFFFAOYSA-N 1 0 468.627 3.459 1 0 JGAFRO CC(C)[N@@H+]1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2)C1 ZINC000038245399 563133468 /nfs/dbraw/zinc/13/34/68/563133468.db2.gz XTJHZPUPANMRKY-PKTZIBPZSA-N 1 0 479.668 3.229 1 0 JGAFRO NC(=O)c1cccc([C@]2(C3CC[NH+](Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1 ZINC000040379892 563137364 /nfs/dbraw/zinc/13/73/64/563137364.db2.gz BNIQGAKMYIPZLJ-XMMPIXPASA-N 1 0 484.394 3.135 1 0 JGAFRO O=C(c1nc2ccccc2n1Cc1ccccc1)N1CCC[C@H]1C(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000040411856 563140893 /nfs/dbraw/zinc/14/08/93/563140893.db2.gz BNFHYHIGCYLQMP-SANMLTNESA-N 1 0 494.599 3.433 1 0 JGAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(NC(=O)CCc2cccs2)CC1 ZINC000040423558 563142476 /nfs/dbraw/zinc/14/24/76/563142476.db2.gz ZNLZRAJLGXPMGU-UHFFFAOYSA-N 1 0 466.003 3.363 1 0 JGAFRO O=C(Nc1ccccc1-c1cn2c(CN3CC[NH2+]CC3)csc2n1)c1ccc2c(c1)OCO2 ZINC000040424099 563142634 /nfs/dbraw/zinc/14/26/34/563142634.db2.gz VAQBHSMWSNHMBG-UHFFFAOYSA-N 1 0 461.547 3.449 1 0 JGAFRO O=C(O[C@H]1C[NH+]2CCC1CC2)[C@](O)(c1ccccc1)c1cccc(I)c1 ZINC000040465415 563144113 /nfs/dbraw/zinc/14/41/13/563144113.db2.gz OEZNQVBGZRHLBW-FPOVZHCZSA-N 1 0 463.315 3.165 1 0 JGAFRO CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)C[C@H](O)[C@]43O)C2)O[C@H](C)[C@H]1[NH3+] ZINC000042852254 563162979 /nfs/dbraw/zinc/16/29/79/563162979.db2.gz SFUVPIJMDPWZBZ-CIOVMACQSA-N 1 0 491.669 3.103 1 0 biogenic,in-vitro JGAFRO CS(=O)(=O)c1ccc(Oc2cc(O[C@@H]3CC[NH2+]C3)cc(C(=O)Nc3nccs3)c2)cc1 ZINC000043073219 563166402 /nfs/dbraw/zinc/16/64/02/563166402.db2.gz PBLRINCEJJKCFP-MRXNPFEDSA-N 1 0 459.549 3.332 1 0 JGAFRO CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CC[NH2+]C3)cc(C(=O)Nc3nccs3)c2)cc1 ZINC000043073223 563166428 /nfs/dbraw/zinc/16/64/28/563166428.db2.gz PBLRINCEJJKCFP-INIZCTEOSA-N 1 0 459.549 3.332 1 0 JGAFRO Cc1ccc(S(=O)(=O)N[C@H]2C[NH2+]C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1 ZINC000043151992 563167930 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/nfs/dbraw/zinc/20/88/02/563208802.db2.gz BEFPCHYIIJYUFW-BHDDXSALSA-N 1 0 458.647 3.494 1 0 JGAFRO Cc1sc2nc(SCCC[NH+]3CCN(c4ccc5c(n4)CCCC5)CC3)n(N)c(=O)c2c1C ZINC000059855788 563209281 /nfs/dbraw/zinc/20/92/81/563209281.db2.gz YURHTDCTHANLFV-UHFFFAOYSA-N 1 0 484.695 3.367 1 0 JGAFRO C[NH2+]Cc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3ccc(OC)cc3[C@H]1O)[C@@H](CCCOC)O2 ZINC000085592972 291496523 /nfs/dbraw/zinc/49/65/23/291496523.db2.gz QKCVXOBFZZAVIC-CGPXAAJGSA-N 1 0 473.566 3.003 1 0 biogenic,in-vitro JGAFRO CC1CCN(c2c(=O)c(=O)c2NCc2ccc(C(=O)N3CC[NH+](C4CCCCC4)CC3)cc2)CC1 ZINC000020760839 195217997 /nfs/dbraw/zinc/21/79/97/195217997.db2.gz TVCYUDHPAXBYKG-UHFFFAOYSA-N 1 0 478.637 3.222 3 0 JGAFRO O=c1nc2[nH]c3ccc(OCCCc4nnnn4C4CC[NH+](Cc5ccccc5)CC4)cc3cc-2[nH]1 ZINC000003809127 562928686 /nfs/dbraw/zinc/92/86/86/562928686.db2.gz DIIOBCUZZFZFMQ-UHFFFAOYSA-N 1 0 484.564 3.240 1 0 JGAFRO CCOC(=O)C[C@H]1COc2ccc(NC(=O)c3ccc(C(=[NH2+])N4CCOCC4)cc3)cc2C1 ZINC000004423512 562933449 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NICIICGVYGSKJC-UHFFFAOYSA-N 1 0 451.525 3.225 1 0 JGAFRO [NH3+]Cc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)Cc3ccc(-c4ccccc4)cc3)C2=O)c1 ZINC000013588675 562977742 /nfs/dbraw/zinc/97/77/42/562977742.db2.gz SPUMOMONDFBSFE-AREMUKBSSA-N 1 0 484.600 3.491 1 0 JGAFRO CCOCCc1cc2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n(C2CCCC2)c1=O ZINC000013641613 562980215 /nfs/dbraw/zinc/98/02/15/562980215.db2.gz IXNAAXCEGIMPJY-UHFFFAOYSA-N 1 0 463.586 3.034 1 0 JGAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])CN1Cc2ccccc2C[C@H](NC(=O)Cc2ccccc2)C1=O ZINC000013644492 562980587 /nfs/dbraw/zinc/98/05/87/562980587.db2.gz QRIQVBATGIEMJM-IGKIAQTJSA-N 1 0 471.601 3.191 1 0 JGAFRO CN(C)c1nc(N(C)C)nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650745 562981486 /nfs/dbraw/zinc/98/14/86/562981486.db2.gz MDQFGCGBTSYARU-UHFFFAOYSA-N 1 0 471.653 3.493 1 0 JGAFRO COc1ccc2onc(N3CC[NH+](CCCCNC(=O)c4cccc(-n5ccnc5)c4)CC3)c2c1 ZINC000013679112 562983919 /nfs/dbraw/zinc/98/39/19/562983919.db2.gz YSIFTTPUSXNYII-UHFFFAOYSA-N 1 0 474.565 3.354 1 0 JGAFRO COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(c2ccccc2)c2ccccc2)c1 ZINC000013779049 562991302 /nfs/dbraw/zinc/99/13/02/562991302.db2.gz IWEIWIWPRAOAAI-AZGAKELHSA-N 1 0 457.574 3.462 1 0 JGAFRO Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCC(C)CC2)c(C)c1 ZINC000013782561 562992618 /nfs/dbraw/zinc/99/26/18/562992618.db2.gz IAGDKMMVEZAZLT-JOCHJYFZSA-N 1 0 470.639 3.044 1 0 JGAFRO O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](CCC2CCCCC2)CC1 ZINC000013833413 563000471 /nfs/dbraw/zinc/00/04/71/563000471.db2.gz ZUAQLQYRWZWHEQ-UHFFFAOYSA-N 1 0 480.613 3.471 1 0 JGAFRO [NH3+]CCCOCCCCOCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC1CCCCC1 ZINC000013835270 563001280 /nfs/dbraw/zinc/00/12/80/563001280.db2.gz HSEWWXUZYMVKRZ-VWLOTQADSA-N 1 0 491.673 3.058 1 0 JGAFRO Cc1c(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)cc(Br)c(=O)n1C ZINC000014947707 563006876 /nfs/dbraw/zinc/00/68/76/563006876.db2.gz NPARCSMBGVQOOU-UVIMBBFXSA-N 1 0 450.352 3.124 1 0 JGAFRO [NH3+][C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1F ZINC000014958975 563008106 /nfs/dbraw/zinc/00/81/06/563008106.db2.gz BCERHNLMUQCEJQ-QUCCMNQESA-N 1 0 451.464 3.412 1 0 JGAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1ccc(Cl)cc1)O2 ZINC000014966391 563009306 /nfs/dbraw/zinc/00/93/06/563009306.db2.gz HOBWYNFQYPRIDL-RUZDIDTESA-N 1 0 494.983 3.301 1 0 JGAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCO)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966422 563009342 /nfs/dbraw/zinc/00/93/42/563009342.db2.gz BZQDCQHUEYPQIB-XMMPIXPASA-N 1 0 469.492 3.172 1 0 JGAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(OC)c(OCCCO)c1)C(C)C ZINC000014967515 563009430 /nfs/dbraw/zinc/00/94/30/563009430.db2.gz MOFNHEDQVLWLOH-SWUCNREESA-N 1 0 466.663 3.292 1 0 JGAFRO COc1ccc(Nc2cc(C(=O)NCCCN3CC[NH+](C)CC3)c3ccccc3n2)c(OC)c1 ZINC000020212242 563015886 /nfs/dbraw/zinc/01/58/86/563015886.db2.gz IWLISUQPPURDQF-UHFFFAOYSA-N 1 0 463.582 3.363 3 0 JGAFRO Cc1ccc(N(CC(=O)N2CC[NH+](C3CCCCC3)CC2)S(=O)(=O)c2cccnc2)cc1 ZINC000020323213 563015952 /nfs/dbraw/zinc/01/59/52/563015952.db2.gz DZGOQWQTHHWXQW-UHFFFAOYSA-N 1 0 456.612 3.062 3 0 JGAFRO COc1cc2ccoc2c(C2=C(c3cn(CC[NH+]4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)c1 ZINC000022445368 563017047 /nfs/dbraw/zinc/01/70/47/563017047.db2.gz DUCRRFRGHZZYNE-UHFFFAOYSA-N 1 0 484.556 3.211 1 0 JGAFRO CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC[NH+]1CCN(C)CC1)CCCC3)C(=O)N2 ZINC000022932324 563018560 /nfs/dbraw/zinc/01/85/60/563018560.db2.gz CFIIVSLTMJHIQA-NKFKGCMQSA-N 1 0 496.677 3.360 1 0 JGAFRO CN1CC[NH+](CCCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)c[nH]c3=O)cc2)CC1 ZINC000022935278 563018926 /nfs/dbraw/zinc/01/89/26/563018926.db2.gz UJNGZMPNPWMTDP-UHFFFAOYSA-N 1 0 474.561 3.203 1 0 JGAFRO Cc1cc2c(oc(=O)n2C2CC[NH+](CCCCN3C(=O)c4ccccc4S3(=O)=O)CC2)c(C)c1 ZINC000026497256 563028864 /nfs/dbraw/zinc/02/88/64/563028864.db2.gz XXDFZPIGFGKHOT-UHFFFAOYSA-N 1 0 483.590 3.473 1 0 JGAFRO COc1cccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1 ZINC000026821123 563035685 /nfs/dbraw/zinc/03/56/85/563035685.db2.gz HISLBQUHLBEWBG-ZJSXRUAMSA-N 1 0 456.564 3.379 1 0 JGAFRO C[NH+]1CCN(CCCn2nc3n(c2=O)-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1 ZINC000027327333 563042956 /nfs/dbraw/zinc/04/29/56/563042956.db2.gz FHYWRFRYPSAMFH-UHFFFAOYSA-N 1 0 485.419 3.329 1 0 JGAFRO NC(=[NH2+])c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3ccc(F)c(F)c3)cc2)c1 ZINC000028110491 563056413 /nfs/dbraw/zinc/05/64/13/563056413.db2.gz OLZVSMZUJKDROW-UHFFFAOYSA-N 1 0 459.478 3.371 1 0 JGAFRO Nc1ncnc2c1ncn2[C@@H]1CCC[C@H]([NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]1O ZINC000028238736 563058516 /nfs/dbraw/zinc/05/85/16/563058516.db2.gz CBGJUWODFHKZHS-ZEVJAHDQSA-N 1 0 483.620 3.270 1 0 JGAFRO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(N3CCCC3)o1)C2 ZINC000028260561 563059280 /nfs/dbraw/zinc/05/92/80/563059280.db2.gz BXJMUGYXVHYICP-MRIJMHPNSA-N 1 0 476.577 3.066 1 0 JGAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2cc(OCCC[n+]4cccc(C)c4)ccc2nc1-3 ZINC000028360200 563061737 /nfs/dbraw/zinc/06/17/37/563061737.db2.gz VWIHVXLWXHIZKX-LJAQVGFWSA-N 1 0 498.559 3.145 1 0 JGAFRO Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OCCC[NH+](C)C)n1 ZINC000028388730 563063364 /nfs/dbraw/zinc/06/33/64/563063364.db2.gz JPFWBEDEFYHDAB-UHFFFAOYSA-N 1 0 491.596 3.343 1 0 JGAFRO COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CC[N@H+](C)C4)C3)cc2)cc1 ZINC000028460317 563064516 /nfs/dbraw/zinc/06/45/16/563064516.db2.gz XQHCATPGSUBVRY-PKTZIBPZSA-N 1 0 450.583 3.264 1 0 JGAFRO O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1ncc[nH]1 ZINC000028523678 563066971 /nfs/dbraw/zinc/06/69/71/563066971.db2.gz ZUGBEEFYJHPTMF-UHFFFAOYSA-N 1 0 468.945 3.193 1 0 JGAFRO CN1C2=CC=CN(CCc3ccc(OCC[NH+](C)C)cc3)C2=Nc2ccccc2S1(=O)=O ZINC000028637533 563071999 /nfs/dbraw/zinc/07/19/99/563071999.db2.gz GYPBKXZFOBQYJU-UHFFFAOYSA-N 1 0 452.580 3.247 1 0 JGAFRO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O ZINC000028640477 563072224 /nfs/dbraw/zinc/07/22/24/563072224.db2.gz YMGCQAHDDYCKLB-KRWDZBQOSA-N 1 0 468.985 3.386 1 0 in-vivo JGAFRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O ZINC000028640735 563072322 /nfs/dbraw/zinc/07/23/22/563072322.db2.gz KWVRKYSJZPSGNE-FQEVSTJZSA-N 1 0 466.557 3.262 1 0 JGAFRO COc1ccccc1N1CC[NH+](C[C@@H](O)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1 ZINC000028711332 563076405 /nfs/dbraw/zinc/07/64/05/563076405.db2.gz YPXXSRYKHFAWBF-QHCPKHFHSA-N 1 0 460.578 3.060 1 0 JGAFRO C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1NC(=O)NCC[NH3+] ZINC000028821515 563080629 /nfs/dbraw/zinc/08/06/29/563080629.db2.gz CSQYMOVFKFPVDB-DLBZAZTESA-N 1 0 491.995 3.060 1 0 JGAFRO C[C@H](Cc1ccc2[nH]c(C(=O)NCc3nccs3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 ZINC000028823775 563081728 /nfs/dbraw/zinc/08/17/28/563081728.db2.gz OGINPBJQJGLWLK-CMJOXMDJSA-N 1 0 480.590 3.007 1 0 JGAFRO 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O=C(N[C@@H](CC[N@H+]1C[C@H]2CN(C(=O)c3cnccn3)C[C@H]2C1)c1cccc(F)c1)C1CCCC1 ZINC000058487731 563206611 /nfs/dbraw/zinc/20/66/11/563206611.db2.gz CMWGNICNGYVPCW-XJUOHMSHSA-N 1 0 465.573 3.057 1 0 JGAFRO COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1N(C)C1CC[NH2+]CC1 ZINC000058603807 563208456 /nfs/dbraw/zinc/20/84/56/563208456.db2.gz LUNAYCFQNQEFRB-UHFFFAOYSA-N 1 0 454.390 3.447 1 0 JGAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)[NH2+][C@]3(CCCN(Cc4ccc(Cl)cc4)C3=O)[C@H]2C1=O ZINC000061921209 563211006 /nfs/dbraw/zinc/21/10/06/563211006.db2.gz NGVJAOLTZDJKFD-PIXQIBFHSA-N 1 0 481.980 3.175 3 0 JGAFRO CCOC(=O)C1(C(=O)OCC)Oc2ccc(C[C@@H](C)[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2O1 ZINC000000599776 562918428 /nfs/dbraw/zinc/91/84/28/562918428.db2.gz JYHIJPMNTUZEAY-BEFAXECRSA-N 1 0 477.941 3.188 1 0 JGAFRO CCOCc1nc2c([nH]1)c(OC)cc(-c1nc3cc(N4CC[NH+](C)CC4)ccc3[nH]1)c2OC ZINC000001658053 562922784 /nfs/dbraw/zinc/92/27/84/562922784.db2.gz SMFACUVFCSDDLD-UHFFFAOYSA-N 1 0 450.543 3.412 1 0 JGAFRO Cc1c2c(c(C)n1-c1ccccc1)c(=O)n(C)nc2OCCCC[NH+]1CCN(c2ncccn2)CC1 ZINC000001659187 562922867 /nfs/dbraw/zinc/92/28/67/562922867.db2.gz GHMDPEPBXWRLFP-UHFFFAOYSA-N 1 0 487.608 3.112 1 0 JGAFRO CCC(CC)C[NH+]1CCC(S(=O)(=O)CCCOc2ccc3[nH]c4nc(=O)[nH]c-4cc3c2)CC1 ZINC000003783589 562927991 /nfs/dbraw/zinc/92/79/91/562927991.db2.gz DSWODBLCDGAJAW-UHFFFAOYSA-N 1 0 474.627 3.489 1 0 JGAFRO COc1cccc(NC(=O)Nc2ccc(C[C@@H](CO)[NH2+]C[C@H](O)COc3ccccc3)cc2)c1 ZINC000003972824 562931215 /nfs/dbraw/zinc/93/12/15/562931215.db2.gz AMPFAWSAQNNVDP-GOTSBHOMSA-N 1 0 465.550 3.272 1 0 JGAFRO Cc1ccc2c(c1)NC(=O)[C@@H](CC(=O)NCCC[NH+]1CCN(c3cc(Cl)ccc3C)CC1)O2 ZINC000006530945 562937459 /nfs/dbraw/zinc/93/74/59/562937459.db2.gz WIJAIGBXTRXSJU-HSZRJFAPSA-N 1 0 471.001 3.375 3 0 JGAFRO CCOc1ccccc1N1CCN(Cc2nc3c(cccc3C(=O)N[C@H]3C[NH+]4CCC3CC4)[nH]2)CC1 ZINC000011686724 562957467 /nfs/dbraw/zinc/95/74/67/562957467.db2.gz LOHJOUOXKPJULH-QHCPKHFHSA-N 1 0 488.636 3.108 1 0 JGAFRO 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COc1ccc(C(=O)N[C@@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccccc2OC)cc1 ZINC000013534836 562972554 /nfs/dbraw/zinc/97/25/54/562972554.db2.gz QQJKMFRZDXBAEJ-XMMPIXPASA-N 1 0 453.583 3.412 1 0 JGAFRO C[NH+](C)CCc1c2cc(CCN3C(=O)NC(C)(C)C3=O)ccc2[nH]c1C(=O)NCCc1ccccc1 ZINC000013557171 562973879 /nfs/dbraw/zinc/97/38/79/562973879.db2.gz BUXRYUHNYRAMHO-UHFFFAOYSA-N 1 0 489.620 3.117 1 0 JGAFRO [NH3+]Cc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)Cc3ccc(-c4ccccc4)cc3)C2=O)c1 ZINC000013588676 562977729 /nfs/dbraw/zinc/97/77/29/562977729.db2.gz SPUMOMONDFBSFE-SANMLTNESA-N 1 0 484.600 3.491 1 0 JGAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21 ZINC000013641349 562980168 /nfs/dbraw/zinc/98/01/68/562980168.db2.gz PONGUFKMSRZNKQ-DEOSSOPVSA-N 1 0 475.976 3.322 1 0 JGAFRO O=C1CCC2(C1)CC(=O)N(CCCC[NH+]1CCN(c3nsc4ccccc43)CC1)C(=O)C2 ZINC000013650164 562981113 /nfs/dbraw/zinc/98/11/13/562981113.db2.gz VJBRVSZHSPYQNJ-UHFFFAOYSA-N 1 0 454.596 3.087 1 0 JGAFRO COc1ccc2onc(N3CC[NH+](CCCCNC(=O)c4cccc(N5CCOCC5)c4)CC3)c2c1 ZINC000013679110 562983961 /nfs/dbraw/zinc/98/39/61/562983961.db2.gz DNZUVQAJHJARBX-UHFFFAOYSA-N 1 0 493.608 3.005 1 0 JGAFRO CC(C)[NH2+]CCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c1ncnc2N ZINC000013679215 562984015 /nfs/dbraw/zinc/98/40/15/562984015.db2.gz MWGWLDJLENCVRQ-UHFFFAOYSA-N 1 0 465.377 3.439 1 0 in-vivo JGAFRO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CSc3ccccc32)CC1 ZINC000013687619 562984622 /nfs/dbraw/zinc/98/46/22/562984622.db2.gz DCVMXOUMFTXVRO-OAQYLSRUSA-N 1 0 467.635 3.091 1 0 JGAFRO CC(=O)Nc1cccc(N2CC[NH+](CC3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)c1 ZINC000013703879 562984662 /nfs/dbraw/zinc/98/46/62/562984662.db2.gz MMOSXZZEPZECBR-UHFFFAOYSA-N 1 0 474.602 3.007 1 0 JGAFRO O=C(Nc1cccc(N2CC[NH+](CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1)C1CC1 ZINC000013703857 562984685 /nfs/dbraw/zinc/98/46/85/562984685.db2.gz AKDDQOOXABRYDQ-UHFFFAOYSA-N 1 0 476.687 3.437 1 0 JGAFRO CCC[N@H+](CCCCN1C(=O)c2ccccc2S1(=O)=O)[C@H]1COc2cccc(OC)c2C1 ZINC000013737080 562986049 /nfs/dbraw/zinc/98/60/49/562986049.db2.gz YPAYGSNPZFENEG-GOSISDBHSA-N 1 0 458.580 3.336 1 0 JGAFRO CN(C)C(=O)c1cccnc1N1CCC([NH2+]CCOc2ccccc2OCC(F)(F)F)CC1 ZINC000013764571 562990488 /nfs/dbraw/zinc/99/04/88/562990488.db2.gz LIKJINLMRISDIC-UHFFFAOYSA-N 1 0 466.504 3.362 1 0 JGAFRO CCOC(=O)[C@H](Oc1ccc2c(c1)CN(C(N)=[NH2+])CC2)c1ccc(OC2CCOCC2)cc1 ZINC000013782197 562992314 /nfs/dbraw/zinc/99/23/14/562992314.db2.gz BBXXWYDIKQFIFP-HSZRJFAPSA-N 1 0 453.539 3.179 1 0 JGAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccc(C(N)=O)cc5sc4c3=O)C[C@@H]21 ZINC000013807866 562995387 /nfs/dbraw/zinc/99/53/87/562995387.db2.gz PAECRPIUSNYFKV-HNAYVOBHSA-N 1 0 490.585 3.086 1 0 JGAFRO COc1ccnc2c3[nH]c(=O)n(CC[N@@H+]4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c(=O)c3sc21 ZINC000013807909 562995426 /nfs/dbraw/zinc/99/54/26/562995426.db2.gz ZAUUICAVAPQWTA-WMLDXEAASA-N 1 0 478.574 3.391 1 0 JGAFRO CC1=C(C(=O)NCCC[NH+]2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1 ZINC000013809180 562995704 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/nfs/dbraw/zinc/00/93/48/563009348.db2.gz BZQDCQHUEYPQIB-DEOSSOPVSA-N 1 0 469.492 3.172 1 0 JGAFRO C[C@H]1CCC[C@H](C)[NH+]1CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 ZINC000015943800 563012623 /nfs/dbraw/zinc/01/26/23/563012623.db2.gz AKJYPSYIENCAAT-SFTDATJTSA-N 1 0 486.620 3.404 3 0 JGAFRO O=S(=O)(NC[C@H](c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1)c1ccc(F)cc1 ZINC000022784471 563017242 /nfs/dbraw/zinc/01/72/42/563017242.db2.gz KHDYAXVQLGMFHT-XMMPIXPASA-N 1 0 454.571 3.058 3 0 JGAFRO C[C@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927959 563017990 /nfs/dbraw/zinc/01/79/90/563017990.db2.gz KNHNIKFGCWUBOJ-GJZUVCINSA-N 1 0 452.618 3.251 1 0 JGAFRO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](CCCc4ccccc4)CC3)[C@@H]1CO2 ZINC000022930614 563018341 /nfs/dbraw/zinc/01/83/41/563018341.db2.gz WYFPZXUWZCKNMJ-OFVILXPXSA-N 1 0 451.567 3.066 1 0 JGAFRO CC(=O)Nc1cccc(CCN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 ZINC000022938835 563019393 /nfs/dbraw/zinc/01/93/93/563019393.db2.gz FXQIFPJUNZCNRZ-UHFFFAOYSA-N 1 0 471.609 3.500 1 0 JGAFRO CNC(=[NH2+])c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccncc3S(N)(=O)=O)cc2)c1 ZINC000026175474 563023568 /nfs/dbraw/zinc/02/35/68/563023568.db2.gz VZYOPDGWHIAFGF-KGENOOAVSA-N 1 0 467.526 3.280 1 0 JGAFRO CC(C)S(=O)(=O)NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000026577691 563030885 /nfs/dbraw/zinc/03/08/85/563030885.db2.gz JKPQSICCWOYJNL-UHFFFAOYSA-N 1 0 468.067 3.026 1 0 JGAFRO O=C(O[C@H]1C[NH+]2CCC1(I)CC2)C(O)(c1ccccc1)c1ccccc1 ZINC000026743606 563034843 /nfs/dbraw/zinc/03/48/43/563034843.db2.gz CJQWXEQWQJZZTN-SFHVURJKSA-N 1 0 463.315 3.118 1 0 JGAFRO COc1cccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1 ZINC000026821132 563035675 /nfs/dbraw/zinc/03/56/75/563035675.db2.gz HISLBQUHLBEWBG-QPPBQGQZSA-N 1 0 456.564 3.379 1 0 JGAFRO COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC ZINC000026822182 563035721 /nfs/dbraw/zinc/03/57/21/563035721.db2.gz PCYFGGBXPASOJI-NFBKMPQASA-N 1 0 486.590 3.388 1 0 JGAFRO Cc1cn(-c2cccc(C(N)=[NH2+])c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n1 ZINC000027728501 563050539 /nfs/dbraw/zinc/05/05/39/563050539.db2.gz JBNMTQSSQCWSDW-UHFFFAOYSA-N 1 0 474.546 3.031 1 0 JGAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC(=O)c3ccccc32)CC1 ZINC000027736673 563050882 /nfs/dbraw/zinc/05/08/82/563050882.db2.gz JPJRROFHDFFNIP-HSZRJFAPSA-N 1 0 472.589 3.079 1 0 JGAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1c[nH]c3ccc(O)cc13)CC2 ZINC000028021030 563055235 /nfs/dbraw/zinc/05/52/35/563055235.db2.gz TWNPHWJWUXAMSF-UHFFFAOYSA-N 1 0 451.567 3.383 1 0 JGAFRO COc1ccc(-c2nc(C(=O)N3CC[NH2+][C@H](CCO)C3)sc2-c2ccc(OC)cc2)cc1 ZINC000028218380 563057790 /nfs/dbraw/zinc/05/77/90/563057790.db2.gz XANNQBWBSMQMDH-GOSISDBHSA-N 1 0 453.564 3.291 1 0 JGAFRO Nc1ncnc2c1ncn2[C@@H]1CCC[C@@H]([NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]1O ZINC000028238724 563058486 /nfs/dbraw/zinc/05/84/86/563058486.db2.gz CBGJUWODFHKZHS-PLXFJCCSSA-N 1 0 483.620 3.270 1 0 JGAFRO 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[NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccccn1)Cc1cc(F)c(F)cc1F ZINC000028968057 563089550 /nfs/dbraw/zinc/08/95/50/563089550.db2.gz XBNTUDIBUCKUAV-ACJLOTCBSA-N 1 0 498.431 3.195 1 0 JGAFRO [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccccn1)Cc1cc(F)c(F)cc1F ZINC000028968062 563089564 /nfs/dbraw/zinc/08/95/64/563089564.db2.gz XBNTUDIBUCKUAV-FZKQIMNGSA-N 1 0 498.431 3.195 1 0 JGAFRO O=C([C@H]1C[NH2+][C@@H]2Cc3c(Br)[nH]c4cccc(c43)[C@H]2C1)N1CCN(c2ccccn2)CC1 ZINC000029038661 563090809 /nfs/dbraw/zinc/09/08/09/563090809.db2.gz CQQQBUCNFNYLGF-WRWLIDTKSA-N 1 0 480.410 3.292 1 0 JGAFRO OCC[NH2+]Cc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 ZINC000029047256 563092575 /nfs/dbraw/zinc/09/25/75/563092575.db2.gz GPEGJNMQIZITBH-SANMLTNESA-N 1 0 480.515 3.272 1 0 JGAFRO Nc1c[nH+]c2cccc(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)n12 ZINC000029055794 563093583 /nfs/dbraw/zinc/09/35/83/563093583.db2.gz YRNNBJFQIZNYDH-UHFFFAOYSA-N 1 0 498.008 3.236 1 0 JGAFRO COc1ccccc1N1CC[NH+](CCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2)CC1 ZINC000029123438 563094259 /nfs/dbraw/zinc/09/42/59/563094259.db2.gz QPKHVVGQRZCCJZ-UHFFFAOYSA-N 1 0 497.599 3.223 1 0 JGAFRO CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)cc(C)c1c2C[n+]1ccccc1 ZINC000029127270 563095700 /nfs/dbraw/zinc/09/57/00/563095700.db2.gz WTRLKFVNUQQHCF-GDLZYMKVSA-N 1 0 482.560 3.422 1 0 JGAFRO CN(C[C@@H](O)C[NH2+]Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1cccc2cnccc21 ZINC000029129648 563096823 /nfs/dbraw/zinc/09/68/23/563096823.db2.gz PUBRSIITIZZAFQ-KRWDZBQOSA-N 1 0 454.379 3.313 1 0 JGAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5nc(Cl)cnc5sc4c3=O)C[C@@H]21 ZINC000029341921 563101052 /nfs/dbraw/zinc/10/10/52/563101052.db2.gz HEMYMELEKVSREK-SWLSCSKDSA-N 1 0 483.981 3.431 1 0 JGAFRO NC(=[NH2+])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]1CCc2ccccc21 ZINC000029391446 563101815 /nfs/dbraw/zinc/10/18/15/563101815.db2.gz SEFXLRXUTBGZIN-RPBOFIJWSA-N 1 0 483.616 3.370 1 0 JGAFRO CCOC(=O)C1=C(COCCN2CC[NH+](C)CC2)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000029416929 563103732 /nfs/dbraw/zinc/10/37/32/563103732.db2.gz BVJBLUDMXUWPAH-SCXRQHMSSA-N 1 0 492.016 3.395 1 0 JGAFRO O=C(COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1)N1CCc2ccccc2C1 ZINC000029468350 563104354 /nfs/dbraw/zinc/10/43/54/563104354.db2.gz UHQVXQRWRKRWKE-DEOSSOPVSA-N 1 0 476.573 3.059 1 0 JGAFRO O=C(COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1)NCc1ccc(Cl)cc1 ZINC000029468999 563104457 /nfs/dbraw/zinc/10/44/57/563104457.db2.gz YTSAPMCAWCFLKN-JOCHJYFZSA-N 1 0 484.980 3.444 1 0 JGAFRO O=C(COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1)NCC1=CCC=CS1 ZINC000029471163 563104670 /nfs/dbraw/zinc/10/46/70/563104670.db2.gz AIODWABNIXPQKD-HXUWFJFHSA-N 1 0 470.591 3.124 1 0 JGAFRO O=C(C[NH2+]Cc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 ZINC000029555656 563106673 /nfs/dbraw/zinc/10/66/73/563106673.db2.gz MVLSQEIQTWLALY-SANMLTNESA-N 1 0 454.574 3.344 1 0 JGAFRO CC(C)n1nc(C(=O)NCC[NH+]2CCC(NC(=O)NCc3ccccc3)CC2)c2ccccc21 ZINC000029568804 563107531 /nfs/dbraw/zinc/10/75/31/563107531.db2.gz DIHAJJSRNGOINM-UHFFFAOYSA-N 1 0 462.598 3.311 1 0 JGAFRO C[NH2+][C@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5c(Cl)c[nH]c5c4)C3=O)ccc21 ZINC000035880102 563121045 /nfs/dbraw/zinc/12/10/45/563121045.db2.gz VHNINODSIJPIJD-PMACEKPBSA-N 1 0 458.971 3.112 1 0 JGAFRO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(C(=O)OC)CCCC[N@H+]1[C@@H]2c1ccc(-c2ccc(OC)cc2)c(OC)c1 ZINC000036386487 563128825 /nfs/dbraw/zinc/12/88/25/563128825.db2.gz MLFGZBPSVIBJOA-MUCKBHKGSA-N 1 0 492.572 3.444 3 0 JGAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(CCc3ccccc32)C1 ZINC000038157284 563132779 /nfs/dbraw/zinc/13/27/79/563132779.db2.gz FYMAEAOHOQXTEX-UFHPHHKVSA-N 1 0 458.606 3.439 1 0 JGAFRO CC[NH+](CC)CCOc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1 ZINC000038256360 563133602 /nfs/dbraw/zinc/13/36/02/563133602.db2.gz OCYHRDYSECYFSR-XMMPIXPASA-N 1 0 481.572 3.280 1 0 JGAFRO CC(C)[C@H]([NH3+])C(=O)OCO/C(c1cccs1)=C1\c2cc(F)c(Cl)cc2N(C(N)=O)C1=O ZINC000039014456 563136059 /nfs/dbraw/zinc/13/60/59/563136059.db2.gz ZRPNQUMHHCJZJS-UYTDBDHRSA-N 1 0 467.906 3.335 1 0 JGAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)[C@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1 ZINC000040424604 563142995 /nfs/dbraw/zinc/14/29/95/563142995.db2.gz ASDTZHOGJXDOAQ-GOTSBHOMSA-N 1 0 466.607 3.317 1 0 JGAFRO O=C(O[C@@H]1C[NH+]2CCC1CC2)[C@@](O)(c1ccccc1)c1cccc(I)c1 ZINC000040465409 563144077 /nfs/dbraw/zinc/14/40/77/563144077.db2.gz OEZNQVBGZRHLBW-TZIWHRDSSA-N 1 0 463.315 3.165 1 0 JGAFRO COc1ccc2c(=O)cc(C(=O)NCC[C@@H]3CCC[N@@H+]3Cc3ccc4c(c3)OCO4)oc2c1 ZINC000040575291 563146330 /nfs/dbraw/zinc/14/63/30/563146330.db2.gz LTRQPJOPPZBLHL-KRWDZBQOSA-N 1 0 450.491 3.315 1 0 JGAFRO C[C@H]([NH3+])C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(Cc3ccccc3)o2)c1 ZINC000040892746 563153467 /nfs/dbraw/zinc/15/34/67/563153467.db2.gz FWHVTNJWBDQSLT-AWEZNQCLSA-N 1 0 470.455 3.495 1 0 JGAFRO CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(CCCC[NH+]4CCN(c5ccc(F)cc5)CC4)C(=O)[C@@H]31)[C@H](C)C2 ZINC000040914461 563155209 /nfs/dbraw/zinc/15/52/09/563155209.db2.gz DWFZNIQAXOOQFI-KVRKYKLUSA-N 1 0 497.611 3.247 1 0 JGAFRO CN1CCN(CC(=O)N2CCC3([NH+](C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000040954505 563160535 /nfs/dbraw/zinc/16/05/35/563160535.db2.gz DAXDJUTYKJBGPM-PSIMNDKQSA-N 1 0 460.666 3.497 1 0 JGAFRO Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000043073292 563166498 /nfs/dbraw/zinc/16/64/98/563166498.db2.gz OCIHJSVUJGIFCL-WUFINQPMSA-N 1 0 493.673 3.063 1 0 JGAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CCNC(=O)C1 ZINC000045254266 563182371 /nfs/dbraw/zinc/18/23/71/563182371.db2.gz ZPLVBVXJWLOCEE-XFAFFCHDSA-N 1 0 487.591 3.066 1 0 JGAFRO CN1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCC[C@H]4[NH+](C)C)n3)ccc2S1(=O)=O ZINC000045496857 563195805 /nfs/dbraw/zinc/19/58/05/563195805.db2.gz VDHXKVFKJRJHDS-HZPDHXFCSA-N 1 0 470.521 3.268 1 0 JGAFRO COc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@H](C[NH+]2CCCC2)c2ccccc2)cc1 ZINC000058498921 563206619 /nfs/dbraw/zinc/20/66/19/563206619.db2.gz OKHHPLNBYAOOBI-RPWUZVMVSA-N 1 0 471.623 3.192 1 0 JGAFRO O=C(N[C@@H](CC[N@H+]1C[C@H]2CN(C(=O)c3cncnc3)C[C@H]2C1)c1cccc(F)c1)C1CCCC1 ZINC000058498964 563206662 /nfs/dbraw/zinc/20/66/62/563206662.db2.gz UGBWCBVBZPEFMN-ZDXQCDESSA-N 1 0 465.573 3.057 1 0 JGAFRO O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)NCC[N@H+]1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000058554584 563207230 /nfs/dbraw/zinc/20/72/30/563207230.db2.gz MVDIHPTYPOOXGQ-AOHZBQACSA-N 1 0 467.639 3.099 1 0 JGAFRO NC(=[NH2+])COc1cccc(CN2C[C@H]3[C@@H](CC=C[C@H]3NC(=O)c3ccc(Cl)s3)C2=O)c1 ZINC000058685557 563208674 /nfs/dbraw/zinc/20/86/74/563208674.db2.gz OOJSRSLUMZHMDO-IXDOHACOSA-N 1 0 458.971 3.049 1 0 JGAFRO Cn1c(NCc2cccnc2)nc2cc(-c3ccc(OCCC[NH+](C)C)nc3)sc2c1=O ZINC000061904652 563210249 /nfs/dbraw/zinc/21/02/49/563210249.db2.gz FFRJRHYHQIYGOU-UHFFFAOYSA-N 1 0 450.568 3.395 3 0 JGAFRO Cc1ccc([C@H]2[NH2+][C@]3(CCCN(Cc4ccc(C(F)(F)F)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000061921238 563210978 /nfs/dbraw/zinc/21/09/78/563210978.db2.gz PWOTZPKSKRNNCV-QTDDQOEGSA-N 1 0 485.506 3.451 3 0 JGAFRO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](C2CCCCCC2)CC1 ZINC000001552553 562921277 /nfs/dbraw/zinc/92/12/77/562921277.db2.gz OKHOETHJEMLCNN-UHFFFAOYSA-N 1 0 451.571 3.430 1 0 JGAFRO Cc1c(C)c(S(=O)(=O)N(CCCCCON)OCCC[NH3+])c(C)c2c1OC(C)(C)CC2 ZINC000001656745 562922791 /nfs/dbraw/zinc/92/27/91/562922791.db2.gz OMWXKLKYIFJFPV-UHFFFAOYSA-N 1 0 457.637 3.047 1 0 JGAFRO CCCCOC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000003834152 562929598 /nfs/dbraw/zinc/92/95/98/562929598.db2.gz DCKHDUGQQROSRP-QFIPXVFZSA-N 1 0 453.564 3.357 1 0 JGAFRO C[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 ZINC000003987633 562931588 /nfs/dbraw/zinc/93/15/88/562931588.db2.gz BAGBLUUMROHDJY-CPJLOUKISA-N 1 0 451.567 3.150 1 0 JGAFRO COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CC1CC[NH+](C)CC1 ZINC000008017541 562938509 /nfs/dbraw/zinc/93/85/09/562938509.db2.gz 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CCn1c(-c2nonc2N)nc2c1c(OCCCC[NH2+]CCc1ncc[nH]1)cnc2-c1ccccc1 ZINC000045187353 563174452 /nfs/dbraw/zinc/17/44/52/563174452.db2.gz AZLOAXAHTDQSKT-UHFFFAOYSA-N 1 0 487.568 3.465 1 0 JGAFRO Oc1ccc(CCNc2nc(NCCOc3cccc4ccccc43)nc(N3CC[NH2+]CC3)n2)cc1 ZINC000045190510 563175506 /nfs/dbraw/zinc/17/55/06/563175506.db2.gz MJMSRISIZRXMHK-UHFFFAOYSA-N 1 0 485.592 3.286 1 0 JGAFRO COc1ccc(CCNc2nc(NCCC[NH+](C)C)ncc2C(=O)NCc2ccccc2)cc1OC ZINC000045317163 563187528 /nfs/dbraw/zinc/18/75/28/563187528.db2.gz XOLBKAAMPLPXTJ-UHFFFAOYSA-N 1 0 492.624 3.442 1 0 JGAFRO COc1ccc2cc3[n+](cc2c1OCCOn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2 ZINC000045373441 563193944 /nfs/dbraw/zinc/19/39/44/563193944.db2.gz XBCYGEINQZRORJ-UHFFFAOYSA-N 1 0 483.504 3.340 1 0 JGAFRO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](CC2CCCCC2)CC1 ZINC000049807533 563204214 /nfs/dbraw/zinc/20/42/14/563204214.db2.gz KODNKGAUSNMURM-UHFFFAOYSA-N 1 0 451.571 3.288 1 0 JGAFRO COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C(=O)NCCC[NH+](C)C)cc3)C[C@H]1C=N2 ZINC000049808525 563204345 /nfs/dbraw/zinc/20/43/45/563204345.db2.gz DBRRIXATPOFIKF-FQEVSTJZSA-N 1 0 462.550 3.357 1 0 JGAFRO CCc1nc2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(CC[NH+](C)C)CC1CC1 ZINC000061903348 563210056 /nfs/dbraw/zinc/21/00/56/563210056.db2.gz FWYOCKPESBQRNZ-UHFFFAOYSA-N 1 0 479.625 3.492 3 0 JGAFRO CNC(=[NH2+])N[C@H]1CCC[C@H]2CC[C@H]([C@H](O)C[C@@H](CCc3ccc(O)c(OC)c3)OC(C)=O)C[C@@H]21 ZINC000085628332 560068595 /nfs/dbraw/zinc/06/85/95/560068595.db2.gz HOPPGXHNKOVFBD-VWBQFJCQSA-N 1 0 475.630 3.345 1 0 biogenic,in-vitro JGAFRO CCC(CC)C[NH+]1CCC(n2nnnc2CCCOc2ccc3[nH]c4nc(=O)[nH]c-4cc3c2)CC1 ZINC000003809128 562928620 /nfs/dbraw/zinc/92/86/20/562928620.db2.gz SWGURHZSYLUASQ-UHFFFAOYSA-N 1 0 478.601 3.476 1 0 JGAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCc3cccc(NC(N)=O)c3)cc3c2cccc3O)c1 ZINC000003831877 562929514 /nfs/dbraw/zinc/92/95/14/562929514.db2.gz KPCOGFMAXWTPAG-UHFFFAOYSA-N 1 0 456.506 3.100 1 0 JGAFRO CC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000003834118 562929561 /nfs/dbraw/zinc/92/95/61/562929561.db2.gz PDUAANYGIKYUEJ-QHCPKHFHSA-N 1 0 484.666 3.416 1 0 JGAFRO COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(C[NH3+])c1 ZINC000003940941 562930315 /nfs/dbraw/zinc/93/03/15/562930315.db2.gz KQFAYMXIXLIVEC-UHFFFAOYSA-N 1 0 491.573 3.215 1 0 JGAFRO C[NH+](C)CCc1c2cc(CCN3C(=O)NC(C)(C)C3=O)ccc2[nH]c1C(=O)NCc1ccccc1 ZINC000003941147 562930329 /nfs/dbraw/zinc/93/03/29/562930329.db2.gz HSNKNLJVZSIGFN-UHFFFAOYSA-N 1 0 475.593 3.075 1 0 JGAFRO COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc2)cc1 ZINC000009833334 562956974 /nfs/dbraw/zinc/95/69/74/562956974.db2.gz PQOVSNBNAYTGOX-WOJBJXKFSA-N 1 0 473.639 3.272 3 0 JGAFRO COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N(C)C[C@@H]4CCC[N@H+](C)C4)c3C)ncc1CC2 ZINC000012132594 562959359 /nfs/dbraw/zinc/95/93/59/562959359.db2.gz TZFNWWIYOXYTTG-GOSISDBHSA-N 1 0 460.582 3.159 1 0 JGAFRO Cn1nnnc1-c1cccc(NC(=O)NCCC[NH+]2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000013443551 562963879 /nfs/dbraw/zinc/96/38/79/562963879.db2.gz NBCZORXSDNGHOO-UHFFFAOYSA-N 1 0 451.550 3.483 1 0 JGAFRO CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H]([NH3+])Cc3ccncc3)CC2)cc1 ZINC000013444765 562963937 /nfs/dbraw/zinc/96/39/37/562963937.db2.gz LBCXFPZCIKKGSB-RUZDIDTESA-N 1 0 466.626 3.328 1 0 JGAFRO COc1ccc([C@@H]2Cc3cc(OC(F)F)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450879 562964693 /nfs/dbraw/zinc/96/46/93/562964693.db2.gz RPHJZFXQHXRZND-RBBKRZOGSA-N 1 0 462.493 3.463 1 0 JGAFRO COc1ccccc1N1CC[NH+](CCCCCCCn2nc(-n3ccnc3)ccc2=O)CC1 ZINC000013475443 562966990 /nfs/dbraw/zinc/96/69/90/562966990.db2.gz KXDWILMTNQPDCR-UHFFFAOYSA-N 1 0 450.587 3.210 1 0 JGAFRO CN1CCN(c2nc(NCCCc3ccccc3)[nH+]c(N[C@H]3CCc4ccc(O)cc4C3)n2)CC1 ZINC000013492556 562969787 /nfs/dbraw/zinc/96/97/87/562969787.db2.gz HZAGOCHLMUSDKE-QHCPKHFHSA-N 1 0 473.625 3.343 1 0 JGAFRO CC(C)([NH3+])C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O ZINC000013555351 562973716 /nfs/dbraw/zinc/97/37/16/562973716.db2.gz JXNCCJAQKRLIOO-HSZRJFAPSA-N 1 0 495.587 3.235 1 0 JGAFRO COc1ccc(C(=O)N(C)[C@@H]2CCC[N@H+](CCCOc3ccc4c(c3)OCO4)C2)cc1OC ZINC000013558918 562974438 /nfs/dbraw/zinc/97/44/38/562974438.db2.gz JXTLJSGFQMZGKV-LJQANCHMSA-N 1 0 456.539 3.438 1 0 JGAFRO COc1cc2ncn([C@@H]3CCC[N@H+](CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC ZINC000013558912 562974502 /nfs/dbraw/zinc/97/45/02/562974502.db2.gz UORGBTFRDPICBG-QGZVFWFLSA-N 1 0 467.522 3.248 1 0 JGAFRO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@H+](CCCOc3ccc4c(c3)OCCO4)C1)CC2 ZINC000013558958 562974529 /nfs/dbraw/zinc/97/45/29/562974529.db2.gz UBGRSJOFZNKUGO-FQEVSTJZSA-N 1 0 482.577 3.407 1 0 JGAFRO [NH3+]Cc1cccc(CNC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 ZINC000013588653 562977668 /nfs/dbraw/zinc/97/76/68/562977668.db2.gz QULBSVVWQBLMCN-AREMUKBSSA-N 1 0 484.600 3.240 1 0 JGAFRO [NH3+]Cc1cccc(CNC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 ZINC000013588654 562977686 /nfs/dbraw/zinc/97/76/86/562977686.db2.gz QULBSVVWQBLMCN-SANMLTNESA-N 1 0 484.600 3.240 1 0 JGAFRO O=C(O[C@H]1C[NH+]2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(I)cc1 ZINC000013602959 562978484 /nfs/dbraw/zinc/97/84/84/562978484.db2.gz MHBGDNWDRYOZPX-PZJWPPBQSA-N 1 0 463.315 3.165 1 0 JGAFRO C[NH2+]C[C@@H]1CCn2cc(c3ccccc32)C2=C(c3cn(c4ccccc34)CCO1)C(=O)NC2=O ZINC000013604305 562978630 /nfs/dbraw/zinc/97/86/30/562978630.db2.gz ZEYTZKVCOZMUKL-KRWDZBQOSA-N 1 0 454.530 3.172 1 0 JGAFRO CC(C)OC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1C1=CC[N@H+](C)CC1 ZINC000013605939 562978752 /nfs/dbraw/zinc/97/87/52/562978752.db2.gz PZNYYGALMGSFBQ-UHFFFAOYSA-N 1 0 452.555 3.325 1 0 JGAFRO COc1ccc2onc(N3CC[NH+](CCCCNC(=O)c4ccc(N5CCOCC5)cc4)CC3)c2c1 ZINC000013679099 562983975 /nfs/dbraw/zinc/98/39/75/562983975.db2.gz DTUIKCYPLPUCPC-UHFFFAOYSA-N 1 0 493.608 3.005 1 0 JGAFRO COc1ccc2onc(N3CC[NH+](CCCCNC(=O)c4cc5ccccc5oc4=O)CC3)c2c1 ZINC000013679092 562983992 /nfs/dbraw/zinc/98/39/92/562983992.db2.gz HNQJFNMZAOAKHB-UHFFFAOYSA-N 1 0 476.533 3.275 1 0 JGAFRO CN(C)C(=O)c1cccnc1NCCC[NH+]1CCN(c2ccccc2OC(F)(F)F)CC1 ZINC000013764526 562990460 /nfs/dbraw/zinc/99/04/60/562990460.db2.gz YJFIAQMOQRSFTJ-UHFFFAOYSA-N 1 0 451.493 3.306 1 0 JGAFRO COc1cc(F)ccc1N1CC[NH+](CCCNc2c(C(=O)N(C)C)cnc3nc(C)ccc32)CC1 ZINC000013764616 562990518 /nfs/dbraw/zinc/99/05/18/562990518.db2.gz YBGJFTRZZKYHBW-UHFFFAOYSA-N 1 0 480.588 3.412 1 0 JGAFRO O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CC[NH2+]CC1 ZINC000013780697 562991863 /nfs/dbraw/zinc/99/18/63/562991863.db2.gz JLCWXGZKWDWGIQ-LEAFIULHSA-N 1 0 498.627 3.068 1 0 JGAFRO C[C@@H]1CCCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000013782557 562992580 /nfs/dbraw/zinc/99/25/80/562992580.db2.gz QWYULBQCYGUSGL-HOYKHHGWSA-N 1 0 478.618 3.272 1 0 JGAFRO Cc1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(N)=[NH2+])c4)C3=O)cc2)c1 ZINC000013800256 562993848 /nfs/dbraw/zinc/99/38/48/562993848.db2.gz PWEYXIBGVCKYDE-QHCPKHFHSA-N 1 0 462.575 3.025 1 0 JGAFRO O=S(=O)(NCC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802591 562994543 /nfs/dbraw/zinc/99/45/43/562994543.db2.gz APHNHZGDIUOAHB-UHFFFAOYSA-N 1 0 478.622 3.372 1 0 JGAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC[NH+](C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013827878 562998807 /nfs/dbraw/zinc/99/88/07/562998807.db2.gz PHFBMXIUJZFCBY-UHQRYESRSA-N 1 0 455.507 3.108 1 0 JGAFRO CNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(N)=[NH2+])cc23)cc1 ZINC000013835125 563001250 /nfs/dbraw/zinc/00/12/50/563001250.db2.gz HVUMPGMKFQRVGX-UHFFFAOYSA-N 1 0 461.547 3.208 1 0 JGAFRO CN(C(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc21)C1CC[NH+](C)CC1 ZINC000013974600 563004850 /nfs/dbraw/zinc/00/48/50/563004850.db2.gz PREJIFMOMIPRCX-FQEVSTJZSA-N 1 0 497.539 3.430 1 0 JGAFRO CCN1C(NCc2cc(OC)c(OC)c(OC)c2)=[NH+][C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C ZINC000015937422 563012388 /nfs/dbraw/zinc/01/23/88/563012388.db2.gz WNAPNRQBXVBFRO-HVETUWLQSA-N 1 0 455.555 3.413 3 0 JGAFRO COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CC[N@@H+](Cc1c(C)[nH]c3ccccc31)CC2 ZINC000020207434 563015889 /nfs/dbraw/zinc/01/58/89/563015889.db2.gz LLEFFYSOVFFNKH-UHFFFAOYSA-N 1 0 491.617 3.434 1 0 JGAFRO COc1ccc(C(=O)[C@@H](C)CN2CCN(C[C@@H](c3ccc(F)cc3)N3CC[NH+](C)CC3)CC2)cc1 ZINC000022928019 563017997 /nfs/dbraw/zinc/01/79/97/563017997.db2.gz CKEIRBOFTQTRAE-CUNXSJBXSA-N 1 0 482.644 3.259 1 0 JGAFRO CN1CCn2cc(c3ccccc32)C2=C(c3cn(c4ccccc34)CC[N@H+](C)CC1)C(=O)NC2=O ZINC000022930697 563018266 /nfs/dbraw/zinc/01/82/66/563018266.db2.gz CNPLEVGVGWVFGT-UHFFFAOYSA-N 1 0 467.573 3.040 1 0 JGAFRO CCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1 ZINC000026836635 563036635 /nfs/dbraw/zinc/03/66/35/563036635.db2.gz FFQQLHXSDCVRAG-DEOSSOPVSA-N 1 0 497.621 3.280 1 0 JGAFRO C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(C(=O)Nc2ccccc2)cc1 ZINC000027204559 563041632 /nfs/dbraw/zinc/04/16/32/563041632.db2.gz VMLNLZZDRVQUJX-MRXNPFEDSA-N 1 0 458.522 3.222 1 0 JGAFRO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1CC[C@@H]([NH3+])C1=O)C2 ZINC000027323118 563042922 /nfs/dbraw/zinc/04/29/22/563042922.db2.gz CXEXWHKSWBBCDW-NFEIJPORSA-N 1 0 485.694 3.051 1 0 JGAFRO CCOC(=O)C1=C(COCC[NH2+]C(C)(C)C(N)=O)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000027655990 563049145 /nfs/dbraw/zinc/04/91/45/563049145.db2.gz SVBRWGYRLTVVPJ-QGWGWZPUSA-N 1 0 493.988 3.001 1 0 JGAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2c(SC)ncc(C)c2=O)CC1 ZINC000027899001 563053160 /nfs/dbraw/zinc/05/31/60/563053160.db2.gz JIHOQIMYXZMOPX-UHFFFAOYSA-N 1 0 458.628 3.198 1 0 JGAFRO COc1cc(N)c(CC[N@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2-n2cccc2)cc1OC ZINC000028007111 563054560 /nfs/dbraw/zinc/05/45/60/563054560.db2.gz RWNPCEPOEHUJFT-UHFFFAOYSA-N 1 0 488.610 3.002 1 0 JGAFRO COc1cccc(-c2c3n(c(=O)n(C[C@H]([NH3+])c4ccccc4)c2=O)[C@H](c2ccccc2)CO3)c1 ZINC000028136553 563057606 /nfs/dbraw/zinc/05/76/06/563057606.db2.gz AFMDTFNICURUOZ-GOTSBHOMSA-N 1 0 455.514 3.367 1 0 JGAFRO CC(C)([NH3+])CC(=O)N[C@@H]1Cc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O ZINC000028258845 563059309 /nfs/dbraw/zinc/05/93/09/563059309.db2.gz WMMAAHFKONTAMD-HSZRJFAPSA-N 1 0 495.587 3.235 1 0 JGAFRO O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCCC[NH+]3CCOCC3)c21 ZINC000028338482 563060209 /nfs/dbraw/zinc/06/02/09/563060209.db2.gz HVUNHTWEGZXFIG-UHFFFAOYSA-N 1 0 451.358 3.151 1 0 JGAFRO COc1ccccc1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CC[N@H+](C)C3)C2)s1 ZINC000028464293 563064886 /nfs/dbraw/zinc/06/48/86/563064886.db2.gz KDGZHRKBPISWRM-MSOLQXFVSA-N 1 0 456.612 3.326 1 0 JGAFRO C[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3nccc(OCc4ccc(Cl)cc4Cl)n3)CC2)C1 ZINC000028567888 563069943 /nfs/dbraw/zinc/06/99/43/563069943.db2.gz ABSGSZGHJIFBCI-MRXNPFEDSA-N 1 0 464.397 3.353 1 0 JGAFRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028640739 563072307 /nfs/dbraw/zinc/07/23/07/563072307.db2.gz BTRRUKAWLHIOMQ-NRFANRHFSA-N 1 0 466.557 3.262 1 0 JGAFRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(OC)c1)c2=O ZINC000028641145 563072426 /nfs/dbraw/zinc/07/24/26/563072426.db2.gz HFWSMQCFOHBEMG-OAQYLSRUSA-N 1 0 478.593 3.131 1 0 JGAFRO Cc1c[nH+]c(C)n1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 ZINC000028711460 563076500 /nfs/dbraw/zinc/07/65/00/563076500.db2.gz SLBLVSSPDCNCSA-IBGZPJMESA-N 1 0 475.484 3.201 1 0 JGAFRO CCCCN(C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12)c1ccc(C(=O)OCC[NH+](C)C)cc1 ZINC000028756413 563077776 /nfs/dbraw/zinc/07/77/76/563077776.db2.gz QUMKJYJSFBLOLV-XPNTWCBSSA-N 1 0 490.670 3.264 1 0 JGAFRO Cc1ccc(C[NH2+]C[C@H](NC(=O)CNC(=O)c2cccc(C(F)F)c2)C(=O)NC(C)(C)C)c(C)c1 ZINC000028952435 563087544 /nfs/dbraw/zinc/08/75/44/563087544.db2.gz USLMKTKWYUXICE-NRFANRHFSA-N 1 0 488.579 3.160 1 0 JGAFRO O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2cccc(Cl)c2)C1 ZINC000028955911 563088276 /nfs/dbraw/zinc/08/82/76/563088276.db2.gz ZUYVIOMDCLIRQS-ULXKQSRTSA-N 1 0 489.041 3.390 1 0 JGAFRO 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Cc1ccc(CNC(=O)COc2ccc(OCC[NH2+]C[C@H](O)COc3ccccc3)cc2)cc1 ZINC000029473069 563104731 /nfs/dbraw/zinc/10/47/31/563104731.db2.gz GTDJBVBKSOXOMT-QHCPKHFHSA-N 1 0 464.562 3.099 1 0 JGAFRO COC1=C[C@]23CCC[N@@H+]2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)[C@@]1(CCC(C)C)CC(=O)O1)OCO4 ZINC000035027624 563118330 /nfs/dbraw/zinc/11/83/30/563118330.db2.gz GZMOXFHIAUUDIG-QAPZTRRTSA-N 1 0 483.561 3.467 1 0 JGAFRO COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CC[NH2+]CC3)cn2)c(F)c1 ZINC000036161658 563123164 /nfs/dbraw/zinc/12/31/64/563123164.db2.gz UOIJVMPIYFAHNA-UHFFFAOYSA-N 1 0 466.488 3.471 1 0 JGAFRO O=c1ccn(CC[C@@H](CO)C[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 ZINC000036185087 563123836 /nfs/dbraw/zinc/12/38/36/563123836.db2.gz AROLDFLIRWDCKX-JOCHJYFZSA-N 1 0 455.558 3.117 1 0 in-vivo JGAFRO O=c1ccn(CC[C@H](CO)C[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 ZINC000036185089 563123880 /nfs/dbraw/zinc/12/38/80/563123880.db2.gz AROLDFLIRWDCKX-QFIPXVFZSA-N 1 0 455.558 3.117 1 0 in-vivo JGAFRO 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3.339 1 0 JGAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(Cc3ccccc3C2)CC1 ZINC000038157278 563132789 /nfs/dbraw/zinc/13/27/89/563132789.db2.gz HDLPVLYONYYNIJ-XMMPIXPASA-N 1 0 458.606 3.340 1 0 JGAFRO CC(C)[NH+]1CCN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)CC1 ZINC000038256938 563133587 /nfs/dbraw/zinc/13/35/87/563133587.db2.gz CQNZSGFCTMNAAV-RUZDIDTESA-N 1 0 492.599 3.090 1 0 JGAFRO Cc1ccc(CNc2nc(Cl)c3n(c2=O)[C@H](C(=O)NCc2ccc(C(N)=[NH2+])cc2)CC3(C)C)o1 ZINC000038431822 563134447 /nfs/dbraw/zinc/13/44/47/563134447.db2.gz FTOPQVDNDFHXDW-KRWDZBQOSA-N 1 0 482.972 3.233 1 0 JGAFRO COc1ccc2ncc(Cl)c(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000038433157 563134580 /nfs/dbraw/zinc/13/45/80/563134580.db2.gz DOZVRJKBMMJUEA-UHFFFAOYSA-N 1 0 469.973 3.255 1 0 JGAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4cc5oc(=O)n(C)c5cc4F)CC3)c2c1 ZINC000038472674 563134766 /nfs/dbraw/zinc/13/47/66/563134766.db2.gz WFPGYFRYIRNCNS-DEOSSOPVSA-N 1 0 480.540 3.115 1 0 JGAFRO O=C(NCCN1CCC[N@H+](C[C@@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1 ZINC000040421976 563141761 /nfs/dbraw/zinc/14/17/61/563141761.db2.gz RNPCOHCWKNMBRI-HSZRJFAPSA-N 1 0 488.588 3.451 1 0 JGAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4ccccc4c3)[C@H]21)C(C)(C)C ZINC000040860343 563149935 /nfs/dbraw/zinc/14/99/35/563149935.db2.gz JFFMYRPQVOGSQN-YBAXTEPTSA-N 1 0 478.637 3.088 1 0 JGAFRO COc1cc2c(cc1OCC[N@H+](C)CCO)ncc(C(N)=O)c2Nc1ccc(F)c(Cl)c1 ZINC000040933192 563156777 /nfs/dbraw/zinc/15/67/77/563156777.db2.gz LMFNTPHSFMIWNQ-UHFFFAOYSA-N 1 0 462.909 3.181 1 0 JGAFRO O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1 ZINC000040953329 563160157 /nfs/dbraw/zinc/16/01/57/563160157.db2.gz IZOHFCRCMJBTBF-YSAQZOOCSA-N 1 0 497.595 3.303 1 0 JGAFRO COc1cccc(-c2c3cc(S(N)(=O)=O)ccc3[nH]c2C(=O)N[n+]2c(C)cc(C)cc2C)c1 ZINC000040957059 563160995 /nfs/dbraw/zinc/16/09/95/563160995.db2.gz UYUBFBWOFKSJPT-UHFFFAOYSA-O 1 0 465.555 3.088 1 0 JGAFRO COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)[C@H](CCSC)N(C(=O)C[NH3+])C2(C)C)c1 ZINC000042887504 563163301 /nfs/dbraw/zinc/16/33/01/563163301.db2.gz JPSGPEKFSJPPJC-UTKZUKDTSA-N 1 0 487.670 3.311 1 0 JGAFRO CCC[N@H+](CCN1CCN(C(=O)c2n[nH]c3ccccc32)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000043122593 563167702 /nfs/dbraw/zinc/16/77/02/563167702.db2.gz FWNRTOASMIUOIB-OAQYLSRUSA-N 1 0 461.610 3.296 1 0 JGAFRO COc1ccccc1CCNC(=O)c1cnc(N2CCN(c3cc[nH+]cc3)CC2)c(Cl)c1 ZINC000045167139 563173051 /nfs/dbraw/zinc/17/30/51/563173051.db2.gz VRNDRZDIUHMLHU-UHFFFAOYSA-N 1 0 451.958 3.438 1 0 JGAFRO CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000045484102 563195293 /nfs/dbraw/zinc/19/52/93/563195293.db2.gz VJGYEDILSGGSMK-NUINQRJCSA-N 1 0 476.573 3.090 1 0 in-vivo JGAFRO CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc(Cl)c(Cl)c2)c(F)c1 ZINC000045498621 563196315 /nfs/dbraw/zinc/19/63/15/563196315.db2.gz UCXVWSLYCNDBKX-AWEZNQCLSA-N 1 0 451.347 3.076 1 0 JGAFRO C[NH2+]CCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1 ZINC000049033661 563198266 /nfs/dbraw/zinc/19/82/66/563198266.db2.gz CYIZQJGLXPBOFM-UHFFFAOYSA-N 1 0 461.488 3.139 1 0 in-vivo JGAFRO Cc1cc([C@@H](OC[C@H](O)C[N@H+](C)CCO)c2ccncc2)c2cc(Br)ccc2n1 ZINC000049049371 563199690 /nfs/dbraw/zinc/19/96/90/563199690.db2.gz BTPJNCWBMMFXIR-GCJKJVERSA-N 1 0 460.372 3.092 1 0 JGAFRO CS(=O)(=O)Nc1cccc(OCC[NH+]2CCC(Cc3ccc4c(c3)NC(=O)CC4)CC2)c1 ZINC000049067044 563200776 /nfs/dbraw/zinc/20/07/76/563200776.db2.gz ZBISUMKKQFCYDI-UHFFFAOYSA-N 1 0 457.596 3.276 1 0 JGAFRO COCC[NH2+]C[C@@H](O)CO[C@H](c1ccncc1)c1cc(C)nc2ccc(Br)cc21 ZINC000049126330 563203004 /nfs/dbraw/zinc/20/30/04/563203004.db2.gz GYKUYSFRUDSFCS-XMSQKQJNSA-N 1 0 460.372 3.404 1 0 JGAFRO COc1cc(C)c(S(=O)(=O)N2C[C@H](C(=O)N(C)C3CC[NH+](C)CC3)c3ccccc32)c(C)c1C ZINC000049785408 563203763 /nfs/dbraw/zinc/20/37/63/563203763.db2.gz CDODPCDVFQGXAS-QFIPXVFZSA-N 1 0 485.650 3.466 1 0 JGAFRO CCOC(=O)c1c2cc(CN3CC[NH+](C)CC3)ccc2n(C)c1CS(=O)(=O)c1ccccc1 ZINC000058541025 563207088 /nfs/dbraw/zinc/20/70/88/563207088.db2.gz YZOBHJRKWNHHMA-UHFFFAOYSA-N 1 0 469.607 3.076 1 0 JGAFRO CCOC(=O)c1c2cc(CN3CCC[NH2+]CC3)ccc2n(C)c1CS(=O)(=O)c1ccccc1 ZINC000058541485 563207155 /nfs/dbraw/zinc/20/71/55/563207155.db2.gz RXHUFXCFUQIMQG-UHFFFAOYSA-N 1 0 469.607 3.124 1 0 JGAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(S(C)(=O)=O)c2)CCCCC1 ZINC000058632681 563208534 /nfs/dbraw/zinc/20/85/34/563208534.db2.gz STSQRZUZZJGMPW-BJKOFHAPSA-N 1 0 494.604 3.226 1 0 JGAFRO O=C(NC1CC1)c1cccc2c1C(=O)c1ccc(N3CCC([NH+]4CCCCC4)CC3)cc1S2(=O)=O ZINC000061921098 563210894 /nfs/dbraw/zinc/21/08/94/563210894.db2.gz MLDJSUWRPFDYSU-UHFFFAOYSA-N 1 0 493.629 3.411 3 0 JGAFRO C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@@H]2CC[C@H]3C[C@@H]4C[C@H](O)C5(CCCC5)[C@H]4[NH2+][C@H]3[C@@H]2[C@@]2(O)CN12 ZINC000085547682 291502326 /nfs/dbraw/zinc/50/23/26/291502326.db2.gz KBQLXGRPNBWQJD-FMZSBBCWSA-N 1 0 450.623 3.303 1 0 biogenic,in-vitro JGAFRO Cc1oc(-c2cccc(Cl)c2)nc1C[N@@H+]1CCC[C@H](C(=O)NCCCN2CCOCC2)C1 ZINC000004078296 194375580 /nfs/dbraw/zinc/37/55/80/194375580.db2.gz UFURVUSIFJQYLT-FQEVSTJZSA-N 1 0 461.006 3.354 3 0 JGAFRO C[NH2+]C[C@H]1C=CN(C(=[NH2+])NC2CCCCC2)C[C@@]12[C@H]1CC3=C(C(=O)[O-])[C@@H](O)C[C@]32[C@H](C)CC1 ZINC000103524818 560051255 /nfs/dbraw/zinc/05/12/55/560051255.db2.gz UEJVHWQFVBNHGA-PCCQNWKYSA-N 1 0 456.631 3.077 1 0 biogenic,in-vitro JGAFRO CC[N@@H+]1C[C@]2(C)CC[C@@H](OC)[C@]34[C@H]1[C@H]([C@@H](OC(=O)c1ccccc1)[C@@H]32)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2 ZINC000095909751 560057794 /nfs/dbraw/zinc/05/77/94/560057794.db2.gz XVVZJDDPRFFKTQ-RTMHQBQJSA-N 1 0 495.616 3.050 1 0 biogenic,in-vitro JGAFRO CNC(=[NH2+])N[C@@](C)(CCCC(O)=CC(=O)CCc1ccc(O)c(OC)c1)Cc1ccc(O)cc1 ZINC000085627172 560068804 /nfs/dbraw/zinc/06/88/04/560068804.db2.gz FZVGPPPFHQXHQM-SANMLTNESA-N 1 0 469.582 3.483 1 0 biogenic,in-vitro JGAFRO 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3 0 JGAFRO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 ZINC000009831266 562956976 /nfs/dbraw/zinc/95/69/76/562956976.db2.gz QTWPJCLMVBRJFW-HXUWFJFHSA-N 1 0 472.593 3.016 3 0 JGAFRO CC[C@@]1(C2CC[NH+](Cc3ccc(OC)cc3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O ZINC000012029903 562958787 /nfs/dbraw/zinc/95/87/87/562958787.db2.gz HBWDMGVIVDZNKY-AMGIVPHBSA-N 1 0 479.577 3.448 1 0 JGAFRO CC[NH+](CC)CCN1c2cc(C(N)=O)cc(C(F)(F)F)c2[C@@](O)(c2ccccc2Cl)C1=O ZINC000013471168 562965518 /nfs/dbraw/zinc/96/55/18/562965518.db2.gz YSSPGXCFFITNCE-NRFANRHFSA-N 1 0 469.891 3.382 1 0 JGAFRO Nc1cc(C2=[NH+]O[C@@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)ccc1Cl ZINC000013489888 562968973 /nfs/dbraw/zinc/96/89/73/562968973.db2.gz JNASBJFBNVLJII-HXUWFJFHSA-N 1 0 470.938 3.368 1 0 JGAFRO Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cccc(C[NH3+])c2)n1 ZINC000013529529 562972079 /nfs/dbraw/zinc/97/20/79/562972079.db2.gz KELNLWXVDRBKCA-UHFFFAOYSA-N 1 0 479.537 3.345 1 0 JGAFRO C[C@H]1CCCN(C(=O)C(C)(C)c2ccc3c(c2)nc(Cc2ccc(C(N)=[NH2+])cc2)c(=O)n3C)C1 ZINC000013535258 562972710 /nfs/dbraw/zinc/97/27/10/562972710.db2.gz XKFOQXQRMWVYJC-KRWDZBQOSA-N 1 0 459.594 3.344 1 0 JGAFRO COc1ccc(C[C@@H]2CN3C(=[NH+]C[C@@H]3C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1 ZINC000013545683 562973167 /nfs/dbraw/zinc/97/31/67/562973167.db2.gz QKRDTRHILBXPIM-FXAWDEMLSA-N 1 0 485.426 3.483 3 0 JGAFRO Cc1ccc(C(=O)NCCN2C3=[NH+]C[C@H](C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br ZINC000013545675 562973178 /nfs/dbraw/zinc/97/31/78/562973178.db2.gz GXEQVDDKZOYKFG-QFBILLFUSA-N 1 0 471.399 3.180 3 0 JGAFRO COc1cc2ncn([C@H]3CCC[N@H+](CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC ZINC000013558913 562974505 /nfs/dbraw/zinc/97/45/05/562974505.db2.gz UORGBTFRDPICBG-KRWDZBQOSA-N 1 0 467.522 3.248 1 0 JGAFRO [NH3+]CCCCCCNC(=O)CN1CCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000013588640 562977656 /nfs/dbraw/zinc/97/76/56/562977656.db2.gz MSWVRXJZRACKRQ-DEOSSOPVSA-N 1 0 464.610 3.100 1 0 JGAFRO [NH3+]CC1CCC(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)CC1 ZINC000013588641 562977700 /nfs/dbraw/zinc/97/77/00/562977700.db2.gz LUBQEJPIFDGWBL-LRARRHDQSA-N 1 0 476.621 3.098 1 0 JGAFRO [NH3+]CCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21 ZINC000013641409 562980145 /nfs/dbraw/zinc/98/01/45/562980145.db2.gz YFFJFNNXJFVMIK-VWLOTQADSA-N 1 0 490.003 3.365 1 0 JGAFRO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)[C@@H]1OC(=O)CC12CCCC2 ZINC000013650171 562981268 /nfs/dbraw/zinc/98/12/68/562981268.db2.gz OKYUOPQSBVIWPC-NRFANRHFSA-N 1 0 456.612 3.191 1 0 JGAFRO COc1ccc2onc(N3CC[NH+](CCCCNC(=O)c4ccc(-n5ccnc5)cc4)CC3)c2c1 ZINC000013679101 562983945 /nfs/dbraw/zinc/98/39/45/562983945.db2.gz VAEZCFWPDODBFF-UHFFFAOYSA-N 1 0 474.565 3.354 1 0 JGAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1 ZINC000013735497 562985839 /nfs/dbraw/zinc/98/58/39/562985839.db2.gz FSTJDHFKDBURPU-NLFFAJNJSA-N 1 0 451.611 3.255 1 0 JGAFRO CCOC(=O)[C@@H](Oc1ccc2c(c1)CN(C(N)=[NH2+])CC2)c1ccc(OC2CCOCC2)cc1 ZINC000013782196 562992380 /nfs/dbraw/zinc/99/23/80/562992380.db2.gz BBXXWYDIKQFIFP-QHCPKHFHSA-N 1 0 453.539 3.179 1 0 JGAFRO NC(=[NH2+])c1cccc(-n2cccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000013861912 563002664 /nfs/dbraw/zinc/00/26/64/563002664.db2.gz JBXPBUBPPSOBQS-UHFFFAOYSA-N 1 0 459.531 3.328 1 0 JGAFRO Cc1cc(C(=O)N(C)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(N)=[NH2+])c2)n1 ZINC000013861911 563002698 /nfs/dbraw/zinc/00/26/98/563002698.db2.gz YPDIBIQZTIWETC-UHFFFAOYSA-N 1 0 488.573 3.056 1 0 JGAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1CNC(=S)NC(C)(C)C ZINC000013863373 563003344 /nfs/dbraw/zinc/00/33/44/563003344.db2.gz ILZHUXOVLLTBFC-REWPJTCUSA-N 1 0 468.667 3.095 1 0 JGAFRO CC[C@@H](C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)[NH+](C)C ZINC000014952029 563007238 /nfs/dbraw/zinc/00/72/38/563007238.db2.gz CKOYRIROPKBZLR-QORCZRPOSA-N 1 0 490.648 3.261 1 0 JGAFRO 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CCOCc1c[nH]c(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)n1 ZINC000026015849 563021881 /nfs/dbraw/zinc/02/18/81/563021881.db2.gz XHJOOCZRTHBEQS-OAQYLSRUSA-N 1 0 455.555 3.202 1 0 JGAFRO COc1ccc(C(=O)N[C@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccccc2OC)cc1 ZINC000026375511 563026017 /nfs/dbraw/zinc/02/60/17/563026017.db2.gz QQJKMFRZDXBAEJ-DEOSSOPVSA-N 1 0 453.583 3.412 1 0 JGAFRO CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C[NH3+])cc2)C(=O)N(C)C2CCCC2)cc1 ZINC000026573255 563030213 /nfs/dbraw/zinc/03/02/13/563030213.db2.gz OCNNJTUMWFGWAC-DEOSSOPVSA-N 1 0 457.640 3.388 1 0 JGAFRO [NH3+]Cc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 ZINC000026573583 563030233 /nfs/dbraw/zinc/03/02/33/563030233.db2.gz RUXSHSGABXEOFK-DEOSSOPVSA-N 1 0 451.592 3.201 1 0 JGAFRO O[C@H](Cn1cnc2c1ncnc2-n1cccc1)C[NH+]1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000026576440 563030583 /nfs/dbraw/zinc/03/05/83/563030583.db2.gz YQIXIIDYRMCPGW-NRFANRHFSA-N 1 0 491.599 3.366 1 0 JGAFRO 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C[NH2+][C@H]1CCN([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O ZINC000027319870 563042775 /nfs/dbraw/zinc/04/27/75/563042775.db2.gz CKXVTFJGNRLOKF-QTRWAJEPSA-N 1 0 499.721 3.311 1 0 JGAFRO COc1ccc(S(=O)(=O)N2CCCc3cc(Br)ccc32)cc1N1CC[NH2+]CC1 ZINC000027640014 563048023 /nfs/dbraw/zinc/04/80/23/563048023.db2.gz SDDYVBFUBSBDIV-UHFFFAOYSA-N 1 0 466.401 3.009 1 0 JGAFRO Cc1nnc(-c2cccnc2N2CC[NH+](CCCCN3C(=O)CC4(CCCC4)CC3=O)CC2)o1 ZINC000027706758 563049555 /nfs/dbraw/zinc/04/95/55/563049555.db2.gz KPWDDKVILBTFCD-UHFFFAOYSA-N 1 0 466.586 3.052 1 0 JGAFRO NC(=[NH2+])c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 ZINC000027865446 563052341 /nfs/dbraw/zinc/05/23/41/563052341.db2.gz FUJADOKGIBRWHZ-DEOSSOPVSA-N 1 0 478.618 3.416 1 0 JGAFRO CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[NH+]1CCCCC1 ZINC000027900445 563053323 /nfs/dbraw/zinc/05/33/23/563053323.db2.gz PBHONWPIGUOEOK-HHHXNRCGSA-N 1 0 459.546 3.108 1 0 JGAFRO 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CC[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1Cl)c2=O ZINC000028640148 563072205 /nfs/dbraw/zinc/07/22/05/563072205.db2.gz JDFOMLUWOMEVIP-LJQANCHMSA-N 1 0 468.985 3.386 1 0 JGAFRO O=C(CN1CCN(C(=O)CCCC[NH+]2CCN(c3ccccc3)CC2)CC1)Nc1cccc(Cl)c1 ZINC000028646721 563073383 /nfs/dbraw/zinc/07/33/83/563073383.db2.gz XZCBERZQJOBTDS-UHFFFAOYSA-N 1 0 498.071 3.415 1 0 JGAFRO O=C(CC1CC[NH2+]CC1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 ZINC000028711463 563076457 /nfs/dbraw/zinc/07/64/57/563076457.db2.gz RGVKJPIMWPUCPK-IBGZPJMESA-N 1 0 464.501 3.077 1 0 JGAFRO C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccc(O)cc3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 ZINC000028825108 563082144 /nfs/dbraw/zinc/08/21/44/563082144.db2.gz LNMCOCHFZFNAPG-CRYYWNKWSA-N 1 0 489.572 3.256 1 0 JGAFRO Cc1cc(COc2ccc(C(=O)N[C@@H]3C[NH2+]C[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1 ZINC000028903221 563086427 /nfs/dbraw/zinc/08/64/27/563086427.db2.gz FREFRJYSKQLKFN-PZJWPPBQSA-N 1 0 460.563 3.014 1 0 JGAFRO CCN1C(=O)COc2ccc(CN3CC[NH+](CCOc4cccc5nc(C)ccc54)CC3)cc21 ZINC000028954160 563088091 /nfs/dbraw/zinc/08/80/91/563088091.db2.gz INTNFBLOCHQCER-UHFFFAOYSA-N 1 0 460.578 3.485 1 0 JGAFRO COc1cc2c(cc1N1C[C@@H](C)[NH2+][C@@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccon3)s1)CC2 ZINC000028960742 563088990 /nfs/dbraw/zinc/08/89/90/563088990.db2.gz HMVJAUAYUFHGDN-GASCZTMLSA-N 1 0 474.608 3.350 1 0 JGAFRO C[NH+]1CCN(CCCN2N=C3/C(=C/c4ccccc4)CS(=O)(=O)C[C@@H]3[C@@H]2c2ccccc2)CC1 ZINC000029254924 563099636 /nfs/dbraw/zinc/09/96/36/563099636.db2.gz GAVLJSKMZGEFOA-HSKFNCJTSA-N 1 0 478.662 3.165 1 0 JGAFRO COc1ccc2cc([C@@H](C)C(=O)OCCCCOC(=O)CCN3CC[NH+](C)CC3)ccc2c1 ZINC000029252240 563099683 /nfs/dbraw/zinc/09/96/83/563099683.db2.gz BEHVSOXQVJORNC-HXUWFJFHSA-N 1 0 456.583 3.456 1 0 JGAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]1CCc2cc(O)ccc21 ZINC000029392426 563101884 /nfs/dbraw/zinc/10/18/84/563101884.db2.gz RBPMEBGHTHSYIG-JWQCQUIFSA-N 1 0 499.615 3.076 1 0 JGAFRO 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JGAFRO CN(C)c1cccc(C(=O)Nc2cc(C(=O)NCC[NH+](C)C)cc(-c3nc4ncccc4o3)c2)c1 ZINC000040892879 563153445 /nfs/dbraw/zinc/15/34/45/563153445.db2.gz YLTHCQVGKZOWMF-UHFFFAOYSA-N 1 0 472.549 3.500 1 0 JGAFRO C[N@H+](CC1CCN(C(=O)OC(C)(C)C)CC1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040914737 563155272 /nfs/dbraw/zinc/15/52/72/563155272.db2.gz XDQYNLFECQDMDS-HSZRJFAPSA-N 1 0 465.545 3.023 1 0 JGAFRO CC[C@@H](NC(=O)c1nc2ccccc2n1Cc1ccccc1)C(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000040949291 563159118 /nfs/dbraw/zinc/15/91/18/563159118.db2.gz JBYAAIASXHWJON-HSZRJFAPSA-N 1 0 482.588 3.337 1 0 JGAFRO CC[C@H](NC(=O)c1nc2ccccc2n1Cc1ccccc1)C(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000040949289 563159137 /nfs/dbraw/zinc/15/91/37/563159137.db2.gz JBYAAIASXHWJON-QHCPKHFHSA-N 1 0 482.588 3.337 1 0 JGAFRO O=C(NCCN1CCC[N@H+](C[C@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1 ZINC000040951657 563159699 /nfs/dbraw/zinc/15/96/99/563159699.db2.gz RNPCOHCWKNMBRI-QHCPKHFHSA-N 1 0 488.588 3.451 1 0 JGAFRO COc1ccccc1N1CC[NH+](CCCCCC(=O)NCc2ccc(OS(C)(=O)=O)cc2)CC1 ZINC000040957048 563161021 /nfs/dbraw/zinc/16/10/21/563161021.db2.gz NQNRCHXTCUMIPZ-UHFFFAOYSA-N 1 0 489.638 3.032 1 0 in-vitro JGAFRO COc1ccccc1N1CC[NH+]([C@H](C)CCN2C(=O)[C@@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040980217 563162463 /nfs/dbraw/zinc/16/24/63/563162463.db2.gz MJSWUYVQRQFXAK-DQMJNTIXSA-N 1 0 463.582 3.025 1 0 JGAFRO COCCOc1cc2ncnc(Nc3c4c(ccc3Cl)OCO4)c2cc1NC(=O)[C@@H]1CCC[NH2+]1 ZINC000042891795 563163689 /nfs/dbraw/zinc/16/36/89/563163689.db2.gz PXVOZEZXKFLOOY-HNNXBMFYSA-N 1 0 485.928 3.471 1 0 JGAFRO CCCc1cc(OC)cc2nc(-c3cccnc3N3CCN(C4CC[NH+](C)CC4)CC3)oc(=O)c12 ZINC000043059418 563165570 /nfs/dbraw/zinc/16/55/70/563165570.db2.gz WAIXLEXNKNHLPX-UHFFFAOYSA-N 1 0 477.609 3.427 1 0 JGAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)c4cc5c(cc(F)cc5F)[nH]4)CC3)c2n1 ZINC000045167642 563173280 /nfs/dbraw/zinc/17/32/80/563173280.db2.gz ARQWUQAVGLAQCL-QFIPXVFZSA-N 1 0 481.503 3.326 1 0 JGAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4cc5oc(=O)[nH]c5cc4F)CC3)c2c1 ZINC000045189110 563175087 /nfs/dbraw/zinc/17/50/87/563175087.db2.gz GKQGXTILNJOZBY-QHCPKHFHSA-N 1 0 466.513 3.105 1 0 JGAFRO CN1CCC([NH2+]Cc2cccc(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)c2)CC1 ZINC000045191179 563175763 /nfs/dbraw/zinc/17/57/63/563175763.db2.gz GQAIGIFFKGMODU-UHFFFAOYSA-N 1 0 464.635 3.453 1 0 JGAFRO [NH3+][C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1)Cc1cc(F)c(F)cc1F ZINC000045245131 563181569 /nfs/dbraw/zinc/18/15/69/563181569.db2.gz ZANLSOZQTSYTOA-PXAZEXFGSA-N 1 0 467.398 3.451 1 0 JGAFRO COC(=O)c1cccc(OCC[NH2+]C2CCN(C[C@H](O)c3ccnc4ccc(OC)cc43)CC2)c1 ZINC000045324214 563189110 /nfs/dbraw/zinc/18/91/10/563189110.db2.gz BBBVMVOMTBLAOZ-SANMLTNESA-N 1 0 479.577 3.196 1 0 JGAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)/C=C/c4ccc5[nH]c(=O)ccc5c4)CC3)c2c1 ZINC000045324629 563189287 /nfs/dbraw/zinc/18/92/87/563189287.db2.gz OJQXALYAYJSXSI-GEWAHEFESA-N 1 0 498.583 3.412 1 0 JGAFRO 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