smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2[nH]c3c(c2cc1OC)CC[NH2+][C@@]31CC[C@@]2(C[C@@H]3c4c2c(O)c(OC)cc4CCN3C)C[C@@H]1OC ZINC000001618657 561677816 /nfs/dbraw/zinc/67/78/16/561677816.db2.gz ZEQJFLRBPFWVDX-RYXXLZIISA-N 1 3 533.669 4.310 1 0 KIAFHO O=C(Nc1ccc(C2=NCCN2)c(Cl)c1)c1cccc(C(=O)Nc2ccc(C3=[NH+]CCN3)c(Cl)c2)c1 ZINC000001689096 561679368 /nfs/dbraw/zinc/67/93/68/561679368.db2.gz DYEUTYAAUNSQHI-UHFFFAOYSA-N 1 3 521.408 4.198 1 0 KIAFHO COc1cc2[nH]c3c(c2cc1OC)CC[NH2+][C@@]31CC[C@@]2(C[C@H]3c4c2c(O)c(OC)cc4CCN3C)C[C@@H]1OC ZINC000005882768 561699794 /nfs/dbraw/zinc/69/97/94/561699794.db2.gz ZEQJFLRBPFWVDX-ZBUNTEAJSA-N 1 3 533.669 4.310 1 0 KIAFHO [NH3+]CCc1c[nH]c2c1c(-c1c3c(CC[NH3+])c[nH]c3c(O)cc1Br)c(Br)cc2[O-] ZINC000013434713 561711858 /nfs/dbraw/zinc/71/18/58/561711858.db2.gz WOFRPUHHIHPQGR-UHFFFAOYSA-N 1 3 508.214 4.255 1 0 KIAFHO CCC(=[NH2+])NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000013493035 561716509 /nfs/dbraw/zinc/71/65/09/561716509.db2.gz UMKFEBPIMJKDEA-CTZUUEIXSA-N 1 3 512.654 4.092 1 0 KIAFHO CC(C)[N@H+]1CC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)N(C)C2CCN(C)CC2)C1 ZINC000014986453 561752815 /nfs/dbraw/zinc/75/28/15/561752815.db2.gz WORVRXHLXJLCDN-WNCULLNHSA-N 1 3 537.715 4.259 1 0 KIAFHO CC(C)[N@@H+]1CC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)N(C)C2CCN(C)CC2)C1 ZINC000014986453 561752813 /nfs/dbraw/zinc/75/28/13/561752813.db2.gz WORVRXHLXJLCDN-WNCULLNHSA-N 1 3 537.715 4.259 1 0 KIAFHO O=C(NCc1cccnc1)[C@@H]1C[C@H](NC2CC[NH+](CCc3ccccc3)CC2)CN1Cc1ccc(Cl)cc1 ZINC000023362168 561762127 /nfs/dbraw/zinc/76/21/27/561762127.db2.gz LETHYMIVWFEDSJ-KYJUHHDHSA-N 1 3 532.132 4.291 1 0 KIAFHO O=C(CCN1CCCC[C@@H]1CCO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@H+]3CCCC[C@@H]3CCO)ccc1-2 ZINC000026579134 561804187 /nfs/dbraw/zinc/80/41/87/561804187.db2.gz WOFJHYYVUMFSQF-CLJLJLNGSA-N 1 3 576.738 4.029 1 0 KIAFHO O=C(CCN1CCCC[C@@H]1CCO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@@H+]3CCCC[C@@H]3CCO)ccc1-2 ZINC000026579134 561804185 /nfs/dbraw/zinc/80/41/85/561804185.db2.gz WOFJHYYVUMFSQF-CLJLJLNGSA-N 1 3 576.738 4.029 1 0 KIAFHO Cc1cc(C)cc(C(=O)N2CCN(C(=O)C[NH2+]C3CCN(C(=O)[C@H](N)Cc4ccc(O)cc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000026847291 561826828 /nfs/dbraw/zinc/82/68/28/561826828.db2.gz QMQONIJKFSQSNN-ZWXJPIIXSA-N 1 3 666.650 4.492 1 0 KIAFHO CCCC(=[NH2+])NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000026954084 561829088 /nfs/dbraw/zinc/82/90/88/561829088.db2.gz UMPFOWXMGXYTIF-DZVDWBIPSA-N 1 3 526.681 4.482 1 0 KIAFHO COC(=O)c1cccc(CN2CCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc43)C2)c1 ZINC000027415398 561857080 /nfs/dbraw/zinc/85/70/80/561857080.db2.gz KFRZKOUCOUFIIC-WYFBSPMASA-N 1 3 661.844 4.411 1 0 KIAFHO COC(=O)c1cccc(CN2CCC[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc43)C2)c1 ZINC000027415404 561857085 /nfs/dbraw/zinc/85/70/85/561857085.db2.gz KFRZKOUCOUFIIC-LFAHRRIWSA-N 1 3 661.844 4.411 1 0 KIAFHO CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@@H]3[C@H](C2)[C@@]41CC[N@H+]3C ZINC000027897511 561890591 /nfs/dbraw/zinc/89/05/91/561890591.db2.gz FQDLQNNQZHIEQC-MSLLCSOGSA-N 1 3 549.671 4.034 1 0 KIAFHO CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@@H]3[C@H](C2)[C@@]41CC[N@@H+]3C ZINC000027897511 561890590 /nfs/dbraw/zinc/89/05/90/561890590.db2.gz FQDLQNNQZHIEQC-MSLLCSOGSA-N 1 3 549.671 4.034 1 0 KIAFHO COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(OC)c4c3[C@@]1(CC[N@@H+]2CC1CC1)[C@H]5O4 ZINC000027899060 561890678 /nfs/dbraw/zinc/89/06/78/561890678.db2.gz JRCUWGJIFLJMLB-CVQRZJKKSA-N 1 3 689.853 4.430 1 0 KIAFHO COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(OC)c4c3[C@@]1(CC[N@H+]2CC1CC1)[C@H]5O4 ZINC000027899060 561890676 /nfs/dbraw/zinc/89/06/76/561890676.db2.gz JRCUWGJIFLJMLB-CVQRZJKKSA-N 1 3 689.853 4.430 1 0 KIAFHO C[C@H](N[C@H]1CCC[NH2+]C1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@]2(N)CCc3ccccc3C2)CC1 ZINC000028346836 561915083 /nfs/dbraw/zinc/91/50/83/561915083.db2.gz SCQCUIDAIVTNEN-QBKROCAJSA-N 1 3 643.276 4.005 1 0 KIAFHO C[C@H](N[C@@H]1CCC[NH2+]C1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H]2NCCc3ccccc32)CC1 ZINC000028346849 561915069 /nfs/dbraw/zinc/91/50/69/561915069.db2.gz IQEGHBZHMJPPPE-HQYYERAXSA-N 1 3 643.276 4.396 1 0 KIAFHO C[C@H](N[C@H]1CCC[NH2+]C1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H]2NCCc3ccccc32)CC1 ZINC000028346864 561915043 /nfs/dbraw/zinc/91/50/43/561915043.db2.gz IQEGHBZHMJPPPE-PWAPFLABSA-N 1 3 643.276 4.396 1 0 KIAFHO C[C@@H]([NH2+][C@H]1CCCC[C@@H]1N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000028382859 561920381 /nfs/dbraw/zinc/92/03/81/561920381.db2.gz YMSRZVAVBGVOIM-LVLVAWRASA-N 1 3 643.276 4.351 1 0 KIAFHO C[C@@H](N[C@H]1CCCC[C@@H]1[NH3+])c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000028382859 561920380 /nfs/dbraw/zinc/92/03/80/561920380.db2.gz YMSRZVAVBGVOIM-LVLVAWRASA-N 1 3 643.276 4.351 1 0 KIAFHO C[C@H]([NH2+][C@H]1CCCC[C@@H]1N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000028382866 561920384 /nfs/dbraw/zinc/92/03/84/561920384.db2.gz YMSRZVAVBGVOIM-KTEVUUGHSA-N 1 3 643.276 4.351 1 0 KIAFHO C[C@H](N[C@H]1CCCC[C@@H]1[NH3+])c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000028382866 561920383 /nfs/dbraw/zinc/92/03/83/561920383.db2.gz YMSRZVAVBGVOIM-KTEVUUGHSA-N 1 3 643.276 4.351 1 0 KIAFHO C[C@@H]([NH2+][C@H]1CCCC[C@H]1N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000028382872 561920612 /nfs/dbraw/zinc/92/06/12/561920612.db2.gz YMSRZVAVBGVOIM-FHRHRKFDSA-N 1 3 643.276 4.351 1 0 KIAFHO C[C@@H](N[C@H]1CCCC[C@H]1[NH3+])c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000028382872 561920610 /nfs/dbraw/zinc/92/06/10/561920610.db2.gz YMSRZVAVBGVOIM-FHRHRKFDSA-N 1 3 643.276 4.351 1 0 KIAFHO C[C@H]([NH2+][C@H]1CCCC[C@H]1N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000028382880 561920602 /nfs/dbraw/zinc/92/06/02/561920602.db2.gz YMSRZVAVBGVOIM-BECBZSEZSA-N 1 3 643.276 4.351 1 0 KIAFHO C[C@H](N[C@H]1CCCC[C@H]1[NH3+])c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000028382880 561920600 /nfs/dbraw/zinc/92/06/00/561920600.db2.gz YMSRZVAVBGVOIM-BECBZSEZSA-N 1 3 643.276 4.351 1 0 KIAFHO CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1 ZINC000028387009 561921260 /nfs/dbraw/zinc/92/12/60/561921260.db2.gz WVCVQJLLZOVQFP-FQLXRVMXSA-N 1 3 596.241 4.483 1 0 KIAFHO CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1 ZINC000028387016 561921208 /nfs/dbraw/zinc/92/12/08/561921208.db2.gz WVCVQJLLZOVQFP-URLMMPGGSA-N 1 3 596.241 4.483 1 0 KIAFHO O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1)[C@@H]1CCCCN1 ZINC000028392988 561922681 /nfs/dbraw/zinc/92/26/81/561922681.db2.gz PMHXZEPINFOADJ-URLMMPGGSA-N 1 3 594.225 4.252 1 0 KIAFHO O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1)[C@H]1CCCCN1 ZINC000028392997 561922643 /nfs/dbraw/zinc/92/26/43/561922643.db2.gz PMHXZEPINFOADJ-FQLXRVMXSA-N 1 3 594.225 4.252 1 0 KIAFHO [NH3+]CCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3ccccc3F)CCCCC2)CC1 ZINC000028461824 561925366 /nfs/dbraw/zinc/92/53/66/561925366.db2.gz VJKFFBCITMWDAV-HHHXNRCGSA-N 1 3 592.587 4.146 1 0 KIAFHO CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CN1CCN(CC[N@H+]2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1 ZINC000028714044 561954388 /nfs/dbraw/zinc/95/43/88/561954388.db2.gz RVRKPKDBCYMWDR-BIWJUTDKSA-N 1 3 636.885 4.198 1 0 KIAFHO CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CN1CCN(CC[N@@H+]2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1 ZINC000028714044 561954386 /nfs/dbraw/zinc/95/43/86/561954386.db2.gz RVRKPKDBCYMWDR-BIWJUTDKSA-N 1 3 636.885 4.198 1 0 KIAFHO CC(C)C[C@H]([NH3+])c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(=O)CN)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028824066 561968858 /nfs/dbraw/zinc/96/88/58/561968858.db2.gz CKUKOEHJDFYUBU-GVAUOCQISA-N 1 3 580.095 4.254 1 0 KIAFHO CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)C[NH+]2CCC(c3c[nH]c4ccncc43)CC2)C1 ZINC000028824433 561969679 /nfs/dbraw/zinc/96/96/79/561969679.db2.gz DPSNPRPBLILKPY-QFIPXVFZSA-N 1 3 602.683 4.003 1 0 KIAFHO CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)C[NH+]2CCC(c3c[nH]c4ccncc43)CC2)C1 ZINC000028824434 561969660 /nfs/dbraw/zinc/96/96/60/561969660.db2.gz DPSNPRPBLILKPY-JOCHJYFZSA-N 1 3 602.683 4.003 1 0 KIAFHO CN1CCCN(c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cn3)c(OCCC[NH3+])c2)CC1 ZINC000028825296 561970813 /nfs/dbraw/zinc/97/08/13/561970813.db2.gz LHVUKMHQXOQZDT-UHFFFAOYSA-N 1 3 537.064 4.109 1 0 KIAFHO CCc1ccc(CN2CCc3c(c(=O)n(CC[N@@H+](C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1 ZINC000028864112 561972551 /nfs/dbraw/zinc/97/25/51/561972551.db2.gz FVCSRWSONCYMPB-UHFFFAOYSA-N 1 3 573.688 4.027 1 0 KIAFHO CCc1ccc(CN2CCc3c(c(=O)n(CC[N@H+](C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1 ZINC000028864112 561972549 /nfs/dbraw/zinc/97/25/49/561972549.db2.gz FVCSRWSONCYMPB-UHFFFAOYSA-N 1 3 573.688 4.027 1 0 KIAFHO Cc1ccc(C[N@H+]2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000028864144 561972635 /nfs/dbraw/zinc/97/26/35/561972635.db2.gz LSOURRCAOWIPMJ-UHFFFAOYSA-N 1 3 573.688 4.081 1 0 KIAFHO Cc1ccc(C[N@@H+]2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000028864144 561972633 /nfs/dbraw/zinc/97/26/33/561972633.db2.gz LSOURRCAOWIPMJ-UHFFFAOYSA-N 1 3 573.688 4.081 1 0 KIAFHO Cc1ccc(CN2CCc3c(c(=O)n(CC[N@H+](C)CC(C)C)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000028864169 561972769 /nfs/dbraw/zinc/97/27/69/561972769.db2.gz MTAHMKQTFODPEX-UHFFFAOYSA-N 1 3 524.656 4.099 1 0 KIAFHO Cc1ccc(CN2CCc3c(c(=O)n(CC[N@@H+](C)CC(C)C)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000028864169 561972768 /nfs/dbraw/zinc/97/27/68/561972768.db2.gz MTAHMKQTFODPEX-UHFFFAOYSA-N 1 3 524.656 4.099 1 0 KIAFHO c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NCCN4CC[NH2+]CC4)c32)cc1 ZINC000028879303 561976266 /nfs/dbraw/zinc/97/62/66/561976266.db2.gz DMZTWOCJNVKCBW-UHFFFAOYSA-N 1 3 512.658 4.349 1 0 KIAFHO CC(C)[N@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4c[nH]cn4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953756 561982537 /nfs/dbraw/zinc/98/25/37/561982537.db2.gz JDKQYFYELFSWDK-SXOMAYOGSA-N 1 3 527.157 4.124 1 0 KIAFHO CC(C)[N@@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4c[nH]cn4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953756 561982536 /nfs/dbraw/zinc/98/25/36/561982536.db2.gz JDKQYFYELFSWDK-SXOMAYOGSA-N 1 3 527.157 4.124 1 0 KIAFHO CC(C)[N@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4ncc[nH]4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953763 561982522 /nfs/dbraw/zinc/98/25/22/561982522.db2.gz IPQDSHGUTBGRCL-FTJBHMTQSA-N 1 3 527.157 4.124 1 0 KIAFHO CC(C)[N@@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4ncc[nH]4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953763 561982520 /nfs/dbraw/zinc/98/25/20/561982520.db2.gz IPQDSHGUTBGRCL-FTJBHMTQSA-N 1 3 527.157 4.124 1 0 KIAFHO CC(C)[N@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4nccn4C)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953770 561982548 /nfs/dbraw/zinc/98/25/48/561982548.db2.gz GDPGGMHYTFBSNL-SXOMAYOGSA-N 1 3 541.184 4.134 1 0 KIAFHO CC(C)[N@@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4nccn4C)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953770 561982547 /nfs/dbraw/zinc/98/25/47/561982547.db2.gz GDPGGMHYTFBSNL-SXOMAYOGSA-N 1 3 541.184 4.134 1 0 KIAFHO CC(C)[N@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4cncnc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953805 561982468 /nfs/dbraw/zinc/98/24/68/561982468.db2.gz UVVSRJZXMBBDIT-IZLXSDGUSA-N 1 3 539.168 4.191 1 0 KIAFHO CC(C)[N@@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4cncnc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953805 561982465 /nfs/dbraw/zinc/98/24/65/561982465.db2.gz UVVSRJZXMBBDIT-IZLXSDGUSA-N 1 3 539.168 4.191 1 0 KIAFHO COCCN(C)Cc1ccccc1N1CCN(C(=O)[C@@H]2C[N@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028959713 561983902 /nfs/dbraw/zinc/98/39/02/561983902.db2.gz PXQQGBGLLVYWAF-RRPNLBNLSA-N 1 3 513.126 4.191 1 0 KIAFHO COCCN(C)Cc1ccccc1N1CCN(C(=O)[C@@H]2C[N@@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028959713 561983901 /nfs/dbraw/zinc/98/39/01/561983901.db2.gz PXQQGBGLLVYWAF-RRPNLBNLSA-N 1 3 513.126 4.191 1 0 KIAFHO CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@@H]2C[N@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1)C(C)C ZINC000028960088 561983954 /nfs/dbraw/zinc/98/39/54/561983954.db2.gz GTTORKQZYXUEKC-HFASVGIHSA-N 1 3 572.169 4.284 1 0 KIAFHO CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@@H]2C[N@@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1)C(C)C ZINC000028960088 561983953 /nfs/dbraw/zinc/98/39/53/561983953.db2.gz GTTORKQZYXUEKC-HFASVGIHSA-N 1 3 572.169 4.284 1 0 KIAFHO CC(C)[C@H](NC(=O)[C@@H](C)N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2C[N@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028960095 561983944 /nfs/dbraw/zinc/98/39/44/561983944.db2.gz QNTAFNXCHAAUJZ-DQFIBICCSA-N 1 3 572.169 4.412 1 0 KIAFHO CC(C)[C@H](NC(=O)[C@@H](C)N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2C[N@@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028960095 561983943 /nfs/dbraw/zinc/98/39/43/561983943.db2.gz QNTAFNXCHAAUJZ-DQFIBICCSA-N 1 3 572.169 4.412 1 0 KIAFHO Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(C[C@@H](O)CN3CC[NH2+]CC3)CC2)c1 ZINC000028961545 561984363 /nfs/dbraw/zinc/98/43/63/561984363.db2.gz AGZBTOKWUUPEBM-DSNFFHCTSA-N 1 3 646.946 4.370 1 0 KIAFHO Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(C[C@H](O)CN3CC[NH2+]CC3)CC2)c1 ZINC000028961552 561984367 /nfs/dbraw/zinc/98/43/67/561984367.db2.gz AGZBTOKWUUPEBM-QGVFFIPKSA-N 1 3 646.946 4.370 1 0 KIAFHO C[NH2+][C@@H](Cn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(C)cc1C)C2)c1ccccc1 ZINC000029060330 561995663 /nfs/dbraw/zinc/99/56/63/561995663.db2.gz STHQVHUFYBTWHL-LJAQVGFWSA-N 1 3 544.646 4.472 1 0 KIAFHO C[NH2+][C@H](Cn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(C)cc1C)C2)c1ccccc1 ZINC000029060333 561995644 /nfs/dbraw/zinc/99/56/44/561995644.db2.gz STHQVHUFYBTWHL-GDLZYMKVSA-N 1 3 544.646 4.472 1 0 KIAFHO Cc1ccc(N2CCN(C(=O)[C@@H]3C[N@H+](C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)[C@H](C)N)C(C)C)c1 ZINC000029130808 562002940 /nfs/dbraw/zinc/00/29/40/562002940.db2.gz SOSFYACMVJVEJQ-XBDRXADTSA-N 1 3 610.243 4.352 1 0 KIAFHO Cc1ccc(N2CCN(C(=O)[C@@H]3C[N@@H+](C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)[C@H](C)N)C(C)C)c1 ZINC000029130808 562002938 /nfs/dbraw/zinc/00/29/38/562002938.db2.gz SOSFYACMVJVEJQ-XBDRXADTSA-N 1 3 610.243 4.352 1 0 KIAFHO CNCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@@H]2C[N@H+](C3CCOCC3)C[C@H]2c2ccc(Cl)cc2)CC1)C(C)C ZINC000029130884 562002917 /nfs/dbraw/zinc/00/29/17/562002917.db2.gz AFYRPFJWRJINKI-VATRQPNGSA-N 1 3 610.243 4.224 1 0 KIAFHO CNCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@@H]2C[N@@H+](C3CCOCC3)C[C@H]2c2ccc(Cl)cc2)CC1)C(C)C ZINC000029130884 562002915 /nfs/dbraw/zinc/00/29/15/562002915.db2.gz AFYRPFJWRJINKI-VATRQPNGSA-N 1 3 610.243 4.224 1 0 KIAFHO Cc1ccc(N2CCN(C(=O)[C@@H]3C[N@H+](C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)[C@@H](C)N)C(C)C)c1 ZINC000029130887 562002831 /nfs/dbraw/zinc/00/28/31/562002831.db2.gz SOSFYACMVJVEJQ-NPAPAHQKSA-N 1 3 610.243 4.352 1 0 KIAFHO Cc1ccc(N2CCN(C(=O)[C@@H]3C[N@@H+](C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)[C@@H](C)N)C(C)C)c1 ZINC000029130887 562002829 /nfs/dbraw/zinc/00/28/29/562002829.db2.gz SOSFYACMVJVEJQ-NPAPAHQKSA-N 1 3 610.243 4.352 1 0 KIAFHO C[NH+](CCCn1c(N)nc2cc(Br)ccc21)CCCn1c(N)nc2cc(Br)ccc21 ZINC000029399515 562019332 /nfs/dbraw/zinc/01/93/32/562019332.db2.gz CTFOREKWTRVZJK-UHFFFAOYSA-N 1 3 535.288 4.488 1 0 KIAFHO O=C(CCCC(=O)N1CCN(c2ccnc3cc(Cl)ccc32)CCN(c2ccnc3cc(Cl)ccc32)CC1)N1CCNCC[NH2+]CC1 ZINC000029399927 562019471 /nfs/dbraw/zinc/01/94/71/562019471.db2.gz ZBUHQKIJCFEZNS-UHFFFAOYSA-N 1 3 677.681 4.437 1 0 KIAFHO COc1cc2[nH]c3c(c2cc1OC)CC[NH2+][C@]31CC[C@]2(C[C@H]3c4c2c(O)c(OC)cc4CCN3C)C[C@H]1OC ZINC000033913539 562037878 /nfs/dbraw/zinc/03/78/78/562037878.db2.gz ZEQJFLRBPFWVDX-XVNLIJBVSA-N 1 3 533.669 4.310 1 0 KIAFHO COc1cc2[nH]c3c(c2cc1OC)CC[NH2+][C@]31CC[C@]2(C[C@@H]3c4c2c(O)c(OC)cc4CCN3C)C[C@H]1OC ZINC000033913540 562037870 /nfs/dbraw/zinc/03/78/70/562037870.db2.gz ZEQJFLRBPFWVDX-UKQVIXBHSA-N 1 3 533.669 4.310 1 0 KIAFHO O=C1COc2ccccc2N1C1CC[NH+](CCCn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCNC3)CC1 ZINC000034804863 562043433 /nfs/dbraw/zinc/04/34/33/562043433.db2.gz NGIKJKVCHFIMFL-UHFFFAOYSA-N 1 3 539.602 4.495 1 0 KIAFHO C[NH+]1CCC(c2ccccc2)(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C[C@H]3NCc4ccccc43)CC2)CC1 ZINC000036284886 562053458 /nfs/dbraw/zinc/05/34/58/562053458.db2.gz TVYHNAAZQNGNOW-ROJLCIKYSA-N 1 3 600.207 4.367 1 0 KIAFHO C[NH+]1CCC(c2ccccc2)(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C[C@@H]3NCc4ccccc43)CC2)CC1 ZINC000036284891 562053431 /nfs/dbraw/zinc/05/34/31/562053431.db2.gz TVYHNAAZQNGNOW-AJQTZOPKSA-N 1 3 600.207 4.367 1 0 KIAFHO C[NH+]1CCC(Cc2ccccc2)(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C[C@H]3NCc4ccccc43)CC2)CC1 ZINC000036285232 562053856 /nfs/dbraw/zinc/05/38/56/562053856.db2.gz OKIXSPZFVJCSDW-CZNDPXEESA-N 1 3 614.234 4.453 1 0 KIAFHO C[NH+]1CCC(Cc2ccccc2)(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C[C@@H]3NCc4ccccc43)CC2)CC1 ZINC000036285238 562053894 /nfs/dbraw/zinc/05/38/94/562053894.db2.gz OKIXSPZFVJCSDW-JHOUSYSJSA-N 1 3 614.234 4.453 1 0 KIAFHO CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C[N@H+]5CC[C@H](O)C5)c4)C[C@@H]3C2)CC1 ZINC000036351808 562059387 /nfs/dbraw/zinc/05/93/87/562059387.db2.gz CNDKMGSFYGRYPR-LIHQSLCGSA-N 1 3 578.752 4.362 1 0 KIAFHO CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C[N@@H+]5CC[C@H](O)C5)c4)C[C@@H]3C2)CC1 ZINC000036351808 562059385 /nfs/dbraw/zinc/05/93/85/562059385.db2.gz CNDKMGSFYGRYPR-LIHQSLCGSA-N 1 3 578.752 4.362 1 0 KIAFHO CCCC(=[NH2+])NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5 ZINC000040663209 562079001 /nfs/dbraw/zinc/07/90/01/562079001.db2.gz WCHLSRWLEJAPMR-UHJWFULKSA-N 1 3 512.654 4.440 1 0 KIAFHO CCCC(=[NH2+])NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000040663211 562078998 /nfs/dbraw/zinc/07/89/98/562078998.db2.gz WCHLSRWLEJAPMR-CTZUUEIXSA-N 1 3 512.654 4.440 1 0 KIAFHO CN1CCN(CCC(=O)N2CCC3([NH+]4CCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040880020 562082480 /nfs/dbraw/zinc/08/24/80/562082480.db2.gz CENRZZIJDJFOCR-SYGBTZKXSA-N 1 3 500.731 4.421 1 0 KIAFHO CN1CCN(CCC(=O)N2CCC3([NH+]4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000040880024 562082477 /nfs/dbraw/zinc/08/24/77/562082477.db2.gz CENRZZIJDJFOCR-DUEBYIIVSA-N 1 3 500.731 4.421 1 0 KIAFHO CN1CCN(CCC(=O)N[C@@H]2CC3([NH+]4CCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040954931 562086583 /nfs/dbraw/zinc/08/65/83/562086583.db2.gz ZHRHVAJQVGRZMO-GJTYJFQVSA-N 1 3 500.731 4.325 1 0 KIAFHO N[C@@H](Cn1c(=O)c(-c2ccc(C[NH3+])cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1 ZINC000040976257 562087232 /nfs/dbraw/zinc/08/72/32/562087232.db2.gz NKSITFUAIXVDAQ-DEOSSOPVSA-N 1 3 512.507 4.042 1 0 KIAFHO COc1ccc(CNC2CC[NH+](C)CC2)cc1-c1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1 ZINC000045189181 562658415 /nfs/dbraw/zinc/65/84/15/562658415.db2.gz CTGGBTZVTQHKRO-UHFFFAOYSA-N 1 3 509.672 4.033 1 0 KIAFHO O=C(N[C@H]1CCN(Cc2ccc(OCCN3CC[NH2+]CC3)c3ccccc23)C1)c1ccc(Cl)c(Cl)c1 ZINC000045231301 562659670 /nfs/dbraw/zinc/65/96/70/562659670.db2.gz GZOJQCWBRYZQDN-QFIPXVFZSA-N 1 3 527.496 4.435 1 0 KIAFHO COc1cc(CCNc2nc(NCc3ccccc3-c3ccccc3)nc(N3CCC([NH3+])CC3)n2)ccc1O ZINC000045301338 562660480 /nfs/dbraw/zinc/66/04/80/562660480.db2.gz NITYCNXILBBPFH-UHFFFAOYSA-N 1 3 525.657 4.447 1 0 KIAFHO Cn1cc(NC(=O)c2ccc(C(O)c3ccc(C(=O)Nc4cc(C(=O)NCC[NH+]5CCCCC5)n(C)c4)cc3)cc2)cc1C(=O)NCCN1CCCCC1 ZINC000049615793 562666732 /nfs/dbraw/zinc/66/67/32/562666732.db2.gz MMSOBTBFWNZOOU-UHFFFAOYSA-N 1 3 736.918 4.381 1 0 KIAFHO CN(C)CCSc1cc(-c2nn(CCC[NH+]3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F ZINC000049649349 562667895 /nfs/dbraw/zinc/66/78/95/562667895.db2.gz XMUHUIQHGFGRKD-UHFFFAOYSA-N 1 3 656.841 4.017 1 0 KIAFHO Cn1cc(NC(=O)c2ccc(Cc3ccc(C(=O)Nc4cc(C(=O)NCC[NH+]5CCCC5)n(C)c4)cc3)cc2)cc1C(=O)NCCN1CCCC1 ZINC000049650157 562667998 /nfs/dbraw/zinc/66/79/98/562667998.db2.gz AHVSQKVABQOKOR-UHFFFAOYSA-N 1 3 692.865 4.110 1 0 KIAFHO CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CC[NH2+]Cc1ccccc1 ZINC000049695594 562670779 /nfs/dbraw/zinc/67/07/79/562670779.db2.gz NVNDSZWHCFDEAR-UCDLYESDSA-N 1 3 609.815 4.325 1 0 in-vitro KIAFHO CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CC[NH2+]Cc1ccccc1 ZINC000049708436 562670900 /nfs/dbraw/zinc/67/09/00/562670900.db2.gz ABHODCSECYTOLV-PIXGQMGXSA-N 1 3 595.788 4.064 1 0 KIAFHO CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1C[N@@H+](C)Cc1ccccc1 ZINC000049722995 562672817 /nfs/dbraw/zinc/67/28/17/562672817.db2.gz BWLSZCKRHLWKLH-PIXGQMGXSA-N 1 3 595.788 4.016 1 0 KIAFHO CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1C[N@H+](C)Cc1ccccc1 ZINC000049722995 562672816 /nfs/dbraw/zinc/67/28/16/562672816.db2.gz BWLSZCKRHLWKLH-PIXGQMGXSA-N 1 3 595.788 4.016 1 0 KIAFHO CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1C[N@@H+](CC)Cc1ccccc1 ZINC000049722996 562672808 /nfs/dbraw/zinc/67/28/08/562672808.db2.gz ZHNPIYLLDWNMTK-UCDLYESDSA-N 1 3 609.815 4.406 1 0 KIAFHO CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1C[N@H+](CC)Cc1ccccc1 ZINC000049722996 562672807 /nfs/dbraw/zinc/67/28/07/562672807.db2.gz ZHNPIYLLDWNMTK-UCDLYESDSA-N 1 3 609.815 4.406 1 0 KIAFHO C[C@@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)C[C@H](C)[NH2+]1 ZINC000049746481 562674466 /nfs/dbraw/zinc/67/44/66/562674466.db2.gz ZVDVVMPMZVMGJV-CALCHBBNSA-N 1 3 574.060 4.363 1 0 KIAFHO C[C@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)C[C@H](C)[NH2+]1 ZINC000049746483 562674460 /nfs/dbraw/zinc/67/44/60/562674460.db2.gz ZVDVVMPMZVMGJV-IRXDYDNUSA-N 1 3 574.060 4.363 1 0 KIAFHO C[C@@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)C[C@@H](C)[NH2+]1 ZINC000049746485 562674453 /nfs/dbraw/zinc/67/44/53/562674453.db2.gz ZVDVVMPMZVMGJV-IAGOWNOFSA-N 1 3 574.060 4.363 1 0 KIAFHO COc1ccccc1C1CC[NH+](C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCNC3)CC1 ZINC000049777440 562680061 /nfs/dbraw/zinc/68/00/61/562680061.db2.gz ZUZALNURNUOFEB-VWLOTQADSA-N 1 3 673.802 4.415 1 0 KIAFHO COc1ccccc1C1CC[NH+](C[C@@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCNC3)CC1 ZINC000049777441 562680031 /nfs/dbraw/zinc/68/00/31/562680031.db2.gz ZUZALNURNUOFEB-RUZDIDTESA-N 1 3 673.802 4.415 1 0 KIAFHO Oc1ccc(CCNc2nc(NCCCOc3cccc(CN4CCCCC4)c3Cl)nc(N3CC[NH2+]CC3)n2)cc1 ZINC000049777917 562680690 /nfs/dbraw/zinc/68/06/90/562680690.db2.gz MXXQZQBWEDQSIZ-UHFFFAOYSA-N 1 3 581.165 4.162 1 0 KIAFHO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=O)C[C@@H]([NH3+])CCC[NH3+])CC5)CCCC4)c3Cl)c2n1 ZINC000049778183 562681050 /nfs/dbraw/zinc/68/10/50/562681050.db2.gz CSMQUTKOEXQGEE-DEOSSOPVSA-N 1 3 719.736 4.456 1 0 KIAFHO Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C(C)(C)C(=O)N4CCN(C(=O)C[C@@H]([NH3+])CCC[NH+](C)C)CC4)c3Cl)c2n1 ZINC000049780063 562681309 /nfs/dbraw/zinc/68/13/09/562681309.db2.gz NSSOKQCGRWKWIV-DEOSSOPVSA-N 1 3 707.725 4.216 1 0 KIAFHO CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2C[C@H](O)C[NH+]2CCC(C(=O)N3CCCC3)CC2)C1 ZINC000049780726 562682114 /nfs/dbraw/zinc/68/21/14/562682114.db2.gz XDEJCUHUPQEPPL-HHHXNRCGSA-N 1 3 726.932 4.160 1 0 KIAFHO CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2C[C@@H](O)C[NH+]2CCC(C(=O)N3CCCC3)CC2)C1 ZINC000049780727 562682110 /nfs/dbraw/zinc/68/21/10/562682110.db2.gz XDEJCUHUPQEPPL-MHZLTWQESA-N 1 3 726.932 4.160 1 0 KIAFHO NC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)C[NH+]2CCCCC2)C1 ZINC000049780864 562682415 /nfs/dbraw/zinc/68/24/15/562682415.db2.gz UYZBARWQZSYLIG-QFIPXVFZSA-N 1 3 612.738 4.379 1 0 KIAFHO CN1CCC(NC(=O)Nc2ccc(-c3nc4c(cnn4C4CC[NH+](Cc5ccccc5)CC4)c(N4CCOCC4)n3)cc2)CC1 ZINC000049784926 562683860 /nfs/dbraw/zinc/68/38/60/562683860.db2.gz AAHPRKDUIDQODH-UHFFFAOYSA-N 1 3 609.779 4.383 1 0 KIAFHO CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@H](O)C[NH+]2CCCCC2)C1 ZINC000049793305 562684707 /nfs/dbraw/zinc/68/47/07/562684707.db2.gz QQXKBDCCRRDXTJ-HSZRJFAPSA-N 1 3 647.805 4.259 1 0 KIAFHO COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H]3[C@]3(CCO[C@H]3[C@@]3(C[C@@H]4C[C@]56CCC[C@H]5CC[N@H+]5CC[C@@]7(c8cccc(OC)c8N(C3)[C@@]47O)[C@@H]56)[C@H]2O)C1 ZINC000049793360 562684772 /nfs/dbraw/zinc/68/47/72/562684772.db2.gz GANUMCUPKWUEQY-YGXJUAHWSA-N 1 3 732.922 4.492 1 0 KIAFHO COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H]3[C@]3(CCO[C@H]3[C@@]3(C[C@@H]4C[C@]56CCC[C@H]5CC[N@@H+]5CC[C@@]7(c8cccc(OC)c8N(C3)[C@@]47O)[C@@H]56)[C@H]2O)C1 ZINC000049793360 562684771 /nfs/dbraw/zinc/68/47/71/562684771.db2.gz GANUMCUPKWUEQY-YGXJUAHWSA-N 1 3 732.922 4.492 1 0 KIAFHO COCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)C[NH+]2CCCCC2)C1 ZINC000049793548 562684949 /nfs/dbraw/zinc/68/49/49/562684949.db2.gz LOYUKPFBRPALPM-DEOSSOPVSA-N 1 3 641.776 4.473 1 0 KIAFHO CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)C[NH+]2CCCCC2)C1 ZINC000049793648 562685050 /nfs/dbraw/zinc/68/50/50/562685050.db2.gz QQXKBDCCRRDXTJ-QHCPKHFHSA-N 1 3 647.805 4.259 1 0 KIAFHO CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2C[C@H](O)C[NH+]2CCCCC2)C1 ZINC000049793762 562685177 /nfs/dbraw/zinc/68/51/77/562685177.db2.gz WZNCBGHMNHVSSB-HSZRJFAPSA-N 1 3 629.815 4.311 1 0 KIAFHO CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2C[C@@H](O)C[NH+]2CCCCC2)C1 ZINC000049793763 562685180 /nfs/dbraw/zinc/68/51/80/562685180.db2.gz WZNCBGHMNHVSSB-QHCPKHFHSA-N 1 3 629.815 4.311 1 0 KIAFHO O=C(c1nc[nH]n1)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)C[NH+]2CCCCC2)C1 ZINC000049793764 562685171 /nfs/dbraw/zinc/68/51/71/562685171.db2.gz GVRLCOHGUAZGEO-QHCPKHFHSA-N 1 3 664.774 4.258 1 0 KIAFHO C[C@H](O)C(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)C[NH+]2CCCCC2)C1 ZINC000049793765 562685193 /nfs/dbraw/zinc/68/51/93/562685193.db2.gz IVDQXLRRIVWSRB-URXFXBBRSA-N 1 3 641.776 4.207 1 0 KIAFHO C[C@@H](O)C(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)C[NH+]2CCCCC2)C1 ZINC000049793766 562685151 /nfs/dbraw/zinc/68/51/51/562685151.db2.gz IVDQXLRRIVWSRB-QPPBQGQZSA-N 1 3 641.776 4.207 1 0 KIAFHO CNC(C)(C)C(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2[C@@H]([NH3+])CC(C)C)CC1 ZINC000049877911 562690338 /nfs/dbraw/zinc/69/03/38/562690338.db2.gz NZMDRDDPLHTBFV-LOSJGSFVSA-N 1 3 562.586 4.413 1 0 KIAFHO CNC(C)(C)C(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2[C@H]([NH3+])CC(C)C)CC1 ZINC000049877914 562690349 /nfs/dbraw/zinc/69/03/49/562690349.db2.gz NZMDRDDPLHTBFV-JWQCQUIFSA-N 1 3 562.586 4.413 1 0 KIAFHO COC(=O)c1cccc(CN2CCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc43)C2)c1 ZINC000049952351 562695783 /nfs/dbraw/zinc/69/57/83/562695783.db2.gz KFRZKOUCOUFIIC-QJKWIJLYSA-N 1 3 661.844 4.411 1 0 KIAFHO COC(=O)c1cccc(CN2CCC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc43)C2)c1 ZINC000049952352 562695811 /nfs/dbraw/zinc/69/58/11/562695811.db2.gz KFRZKOUCOUFIIC-ZFCFJKLRSA-N 1 3 661.844 4.411 1 0 KIAFHO CN1CCN(CCC(=O)N[C@@H]2CC3([NH+]4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058566841 562699482 /nfs/dbraw/zinc/69/94/82/562699482.db2.gz ZHRHVAJQVGRZMO-ZIQMFUFLSA-N 1 3 500.731 4.325 1 0 KIAFHO COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CCNCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1 ZINC000058583271 562700063 /nfs/dbraw/zinc/70/00/63/562700063.db2.gz GWYYFHLBLLXQBW-SANMLTNESA-N 1 3 610.546 4.400 1 0 KIAFHO CN(C)CCN1CCN(C(=O)C(C[NH3+])(Cc2ccc3ccccc3c2)Cc2ccc3ccccc3c2)CC1 ZINC000066077944 562710375 /nfs/dbraw/zinc/71/03/75/562710375.db2.gz QPBRWBZMCPNEFM-UHFFFAOYSA-N 1 3 508.710 4.429 1 0 KIAFHO CN(C)CCN1CCN(C(=O)C(C[NH3+])(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000066148762 562713664 /nfs/dbraw/zinc/71/36/64/562713664.db2.gz YQMSMHNKRGSCAM-UHFFFAOYSA-N 1 3 544.584 4.160 1 0 KIAFHO C[C@H]1C=C(CCCCCCC[C@@H](O)C[NH2+]CCCNC[C@@H](O)CCCCCCCC2=C[C@H](C)OC2=O)C(=O)O1 ZINC000071334878 562719649 /nfs/dbraw/zinc/71/96/49/562719649.db2.gz UROBYIKGJRUUMQ-YFVZOPNBSA-N 1 3 550.781 4.482 1 0 KIAFHO C[C@H]1C=C(CCCCCCC[C@@H](O)CNCCC[NH2+]C[C@@H](O)CCCCCCCC2=C[C@H](C)OC2=O)C(=O)O1 ZINC000071334878 562719648 /nfs/dbraw/zinc/71/96/48/562719648.db2.gz UROBYIKGJRUUMQ-YFVZOPNBSA-N 1 3 550.781 4.482 1 0 KIAFHO C[C@H]1C=C(CCCCCCC[C@@H](O)CNCCC[NH2+]C[C@H](O)CCCCCCCC2=C[C@H](C)OC2=O)C(=O)O1 ZINC000071334883 562719617 /nfs/dbraw/zinc/71/96/17/562719617.db2.gz UROBYIKGJRUUMQ-LYWOHPCHSA-N 1 3 550.781 4.482 1 0 KIAFHO C[C@H]1C=C(CCCCCCC[C@H](O)CNCCC[NH2+]C[C@@H](O)CCCCCCCC2=C[C@H](C)OC2=O)C(=O)O1 ZINC000071334884 562719638 /nfs/dbraw/zinc/71/96/38/562719638.db2.gz UROBYIKGJRUUMQ-NSIYGSDQSA-N 1 3 550.781 4.482 1 0 KIAFHO Cc1cc(C(C)(C)c2cc(C)c(OC[C@H](O)C[NH+]3CCC4(CC3)OCCO4)c(C)c2)cc(C)c1OC[C@H](O)CN1CCC2(CC1)OCCO2 ZINC000072147673 562729796 /nfs/dbraw/zinc/72/97/96/562729796.db2.gz HVQRRGGNLUQQLN-KKLWWLSJSA-N 1 3 682.899 4.403 1 0 KIAFHO Cc1cc(C(C)(C)c2cc(C)c(OC[C@@H](O)C[NH+]3CCC4(CC3)OCCO4)c(C)c2)cc(C)c1OC[C@@H](O)CN1CCC2(CC1)OCCO2 ZINC000072147675 562729786 /nfs/dbraw/zinc/72/97/86/562729786.db2.gz HVQRRGGNLUQQLN-HEVIKAOCSA-N 1 3 682.899 4.403 1 0 KIAFHO NC(=O)[C@@H]([NH2+]C1CCC(c2c[nH]c3ccncc32)CC1)C1CCN(C(=O)C=Cc2cc(F)c(F)c(F)c2)CC1 ZINC000073165955 562734443 /nfs/dbraw/zinc/73/44/43/562734443.db2.gz MDFSYIMIGYFWGI-RTYUYELGSA-N 1 3 539.602 4.402 1 0 KIAFHO NC(=O)[C@H]([NH2+]C1CCC(c2c[nH]c3ccncc32)CC1)C1CCN(C(=O)C=Cc2cc(F)c(F)c(F)c2)CC1 ZINC000073165958 562734422 /nfs/dbraw/zinc/73/44/22/562734422.db2.gz MDFSYIMIGYFWGI-LXRZIAOOSA-N 1 3 539.602 4.402 1 0 KIAFHO CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@@H+](CC(c2ccccc2)c2ccccc2)C1)C1CCCCC1 ZINC000073197932 562735472 /nfs/dbraw/zinc/73/54/72/562735472.db2.gz GQJLIRHSQMGXCE-HTZJHERLSA-N 1 3 504.719 4.072 1 0 KIAFHO CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@H+](CC(c2ccccc2)c2ccccc2)C1)C1CCCCC1 ZINC000073197932 562735471 /nfs/dbraw/zinc/73/54/71/562735471.db2.gz GQJLIRHSQMGXCE-HTZJHERLSA-N 1 3 504.719 4.072 1 0 KIAFHO CN1CCN(CCC[N@H+]2CCC3(N4CCN(C)CC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000073197986 562735534 /nfs/dbraw/zinc/73/55/34/562735534.db2.gz UHWGNJCOPKVATP-KEANYWJXSA-N 1 3 515.790 4.046 1 0 KIAFHO CN1CCN(CCC[N@@H+]2CCC3(N4CCN(C)CC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000073197986 562735533 /nfs/dbraw/zinc/73/55/33/562735533.db2.gz UHWGNJCOPKVATP-KEANYWJXSA-N 1 3 515.790 4.046 1 0 KIAFHO CC[C@H]([NH2+]C)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CCNCc1ccccc1F ZINC000082181662 562741853 /nfs/dbraw/zinc/74/18/53/562741853.db2.gz RINJWQDHHUYRSR-VMVDRLPDSA-N 1 3 627.805 4.464 1 0 KIAFHO CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CC[NH2+]Cc1ccc(OC)cc1 ZINC000082181766 562741974 /nfs/dbraw/zinc/74/19/74/562741974.db2.gz PKJOFWLLGRGGPY-FFZGIQLDSA-N 1 3 639.841 4.333 1 0 KIAFHO CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CC[NH2+]Cc1ccc(F)cc1 ZINC000082181767 562741941 /nfs/dbraw/zinc/74/19/41/562741941.db2.gz IWDHAXQKFKAZRS-MCWJOJKXSA-N 1 3 627.805 4.464 1 0 KIAFHO CC[C@H]([NH2+]C)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CCNCc1ccc(C(=O)OC)cc1 ZINC000082182249 562742208 /nfs/dbraw/zinc/74/22/08/562742208.db2.gz RTINGDYJFFRKGJ-ZUYLYXQESA-N 1 3 667.851 4.111 1 0 KIAFHO CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CC[NH2+]Cc1ccc(C(=O)OC)cc1 ZINC000082182249 562742207 /nfs/dbraw/zinc/74/22/07/562742207.db2.gz RTINGDYJFFRKGJ-ZUYLYXQESA-N 1 3 667.851 4.111 1 0 KIAFHO CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CC[NH2+]Cc1cccc(F)c1 ZINC000082195301 562742717 /nfs/dbraw/zinc/74/27/17/562742717.db2.gz FVAULEYZZJJPQP-MCWJOJKXSA-N 1 3 627.805 4.464 1 0 KIAFHO CC[NH+](CC)CCCn1c(Cc2ccccc2)nnc1Sc1ccnc(N2CCN(c3ccncc3)CC2)n1 ZINC000084672326 562748756 /nfs/dbraw/zinc/74/87/56/562748756.db2.gz UQZGTFLTRNXXFR-UHFFFAOYSA-N 1 3 543.745 4.264 1 0 KIAFHO C[C@H](C(=O)NCCC[NH2+]CCCC[NH2+]CCCN)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000084687202 562748839 /nfs/dbraw/zinc/74/88/39/562748839.db2.gz FNEHFORNUBHMIE-OPDRTSFASA-N 1 3 610.906 4.204 1 0 KIAFHO O=C(NCCc1ccc(Cl)cc1Cl)[C@H]1C[N@@H+](CC2CC2)C[C@H]1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000084729438 562751553 /nfs/dbraw/zinc/75/15/53/562751553.db2.gz QPSPPWIGIBPKIQ-KKUQBAQOSA-N 1 3 543.539 4.001 1 0 KIAFHO O=C(NCCc1ccc(Cl)cc1Cl)[C@H]1C[N@H+](CC2CC2)C[C@H]1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000084729438 562751552 /nfs/dbraw/zinc/75/15/52/562751552.db2.gz QPSPPWIGIBPKIQ-KKUQBAQOSA-N 1 3 543.539 4.001 1 0 KIAFHO O=C(NCCc1ccc(Cl)cc1Cl)[C@H]1C[N@@H+](CC2CC2)C[C@H]1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000084729446 562751539 /nfs/dbraw/zinc/75/15/39/562751539.db2.gz QPSPPWIGIBPKIQ-UODIDJSMSA-N 1 3 543.539 4.001 1 0 KIAFHO O=C(NCCc1ccc(Cl)cc1Cl)[C@H]1C[N@H+](CC2CC2)C[C@H]1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000084729446 562751538 /nfs/dbraw/zinc/75/15/38/562751538.db2.gz QPSPPWIGIBPKIQ-UODIDJSMSA-N 1 3 543.539 4.001 1 0 KIAFHO CC[NH+](CC)CCCn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1-c1ccccc1 ZINC000084741446 562752188 /nfs/dbraw/zinc/75/21/88/562752188.db2.gz XQUSIKPSUZQPOC-UHFFFAOYSA-N 1 3 529.718 4.340 1 0 KIAFHO C[C@@H]1[NH2+][C@H](CC[C@H]2CCCCCC[C@@](O)(CC(=O)[O-])C[NH2+][C@]3(C)CCN[C@@H](Cc4cccc(c4)C2)C3)CC[C@H]1O ZINC000085488067 560075802 /nfs/dbraw/zinc/07/58/02/560075802.db2.gz BXSORZZDUUGHPC-RPZPKPSKSA-N 1 3 557.820 4.330 1 0 biogenic,in-vitro KIAFHO C[NH2+]C[C@@H]1CC[C@@H]2C[C@@]34[C@@H](C[C@@]35C[C@@H](CCC[C@H](C)O)C[C@H]5[C@@H]2N1)[C@@]1(O)C[C@H]2C=C[C@@H]([C@@H]4O)[C@](C)(C2)C1 ZINC000085547406 560072386 /nfs/dbraw/zinc/07/23/86/560072386.db2.gz GVEFDHHXGVJQAU-ZRKUYDFTSA-N 1 3 512.779 4.014 1 0 biogenic,in-vitro KIAFHO CCNCOc1cc(OC)c2c3c1[C@H](C[NH2+]C)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4 ZINC000085567524 560070382 /nfs/dbraw/zinc/07/03/82/560070382.db2.gz FTSYNENTGNXBPQ-UKMWPXLWSA-N 1 3 577.678 4.025 1 0 biogenic,in-vitro KIAFHO CCNCc1cc(O)c(OCC[NH2+]C)cc1[C@H]1Oc2c(ccc3c2CCc2cc(O)cc(OC)c2-3)[C@@H]1COC(C)=O ZINC000085568441 560070176 /nfs/dbraw/zinc/07/01/76/560070176.db2.gz KWDIGKUCEHIVKR-XYFQYJLHSA-N 1 3 562.663 4.360 1 0 biogenic,in-vitro KIAFHO CCC1(CC[C@H](C[C@@H](OC(=O)[C@H](CNC)NC)C2(Cc3ccc(O)c(OC)c3)CC[NH2+]CC2)OC(C)=O)CCCC1 ZINC000085596799 560063234 /nfs/dbraw/zinc/06/32/34/560063234.db2.gz MVNRKIAXNFEDBM-UWPQIUOOSA-N 1 3 575.791 4.105 1 0 biogenic,in-vitro KIAFHO Nc1nc(C=CCNC(=O)c2cc(Br)c(Br)[nH]2)c([C@@H](CCNC(=O)c2cc(Br)c(Br)[nH]2)c2c[nH+]c(N)[nH]2)[nH]1 ZINC000095539395 562755023 /nfs/dbraw/zinc/75/50/23/562755023.db2.gz QLDOUIZDLPGMQO-VWCDRPFISA-N 1 3 778.102 4.399 1 0 KIAFHO CC(C)CC1([NH+]2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C[C@H]3NCc4ccccc43)CC2)CCOCC1 ZINC000095539905 562755353 /nfs/dbraw/zinc/75/53/53/562755353.db2.gz GGUJTJQWIKRQER-FQLXRVMXSA-N 1 3 567.174 4.341 1 0 KIAFHO CC(C)CC1([NH+]2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C[C@@H]3NCc4ccccc43)CC2)CCOCC1 ZINC000095539906 562755343 /nfs/dbraw/zinc/75/53/43/562755343.db2.gz GGUJTJQWIKRQER-URLMMPGGSA-N 1 3 567.174 4.341 1 0 KIAFHO CCC1=C[C@@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C(N)=O)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095544603 562757706 /nfs/dbraw/zinc/75/77/06/562757706.db2.gz MVSJGAXWYHBIQV-IELIFDKJSA-N 1 3 777.963 4.108 1 0 KIAFHO CCC1=C[C@@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C(N)=O)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095544603 562757705 /nfs/dbraw/zinc/75/77/05/562757705.db2.gz MVSJGAXWYHBIQV-IELIFDKJSA-N 1 3 777.963 4.108 1 0 KIAFHO CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCC[NH3+])N1C(=O)CC[C@@H](NCc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O ZINC000095544636 562757751 /nfs/dbraw/zinc/75/77/51/562757751.db2.gz HEXMOKQFTWXZEC-GBFSBFEXSA-N 1 3 788.994 4.371 1 0 KIAFHO [NH3+][C@@H](CC(=O)NC1(c2cccc(-c3cnc([C@@H]4CCCCN4)s3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F ZINC000095559979 562762963 /nfs/dbraw/zinc/76/29/63/562762963.db2.gz DWQJEWLSPWZWQN-NOZRDPDXSA-N 1 3 570.756 4.244 1 0 KIAFHO [NH3+][C@@H](CC(=O)NC1(c2cccc(-c3cnc([C@H]4CCCCN4)s3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F ZINC000095559980 562762945 /nfs/dbraw/zinc/76/29/45/562762945.db2.gz DWQJEWLSPWZWQN-ILBGXUMGSA-N 1 3 570.756 4.244 1 0 KIAFHO CN1CCN(CCCC(=O)Nc2cc(Cl)ccc2-c2nc3ccccc3c(NCCC[NH+](C)C)n2)CC1 ZINC000095560149 562762980 /nfs/dbraw/zinc/76/29/80/562762980.db2.gz KVIAKNCTDSRGFW-UHFFFAOYSA-N 1 3 524.113 4.280 1 0 KIAFHO C[NH+](C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CNCCN2CCCCC2)nc2ccccc21 ZINC000095561839 562763515 /nfs/dbraw/zinc/76/35/15/562763515.db2.gz MFFFRNONEPQLBW-UHFFFAOYSA-N 1 3 524.113 4.328 1 0 KIAFHO [NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)CNC(=O)Nc1ccccc1)C(=O)NCc1ccccc1 ZINC000095564703 562764381 /nfs/dbraw/zinc/76/43/81/562764381.db2.gz OWHPPZFRRJMELI-NSOVKSMOSA-N 1 3 501.675 4.213 1 0 KIAFHO [NH3+]CCCC[C@H](N[C@H](CCc1ccccc1)CNC(=O)Nc1ccccc1)C(=O)NCc1ccccc1 ZINC000095564704 562764394 /nfs/dbraw/zinc/76/43/94/562764394.db2.gz OWHPPZFRRJMELI-IZLXSDGUSA-N 1 3 501.675 4.213 1 0 KIAFHO NC1(C(=O)N[C@H](CCC[NH+]2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc32)CC1 ZINC000095582330 562772555 /nfs/dbraw/zinc/77/25/55/562772555.db2.gz YHWQEGXKPZBDKS-HSZRJFAPSA-N 1 3 510.086 4.033 1 0 KIAFHO NC1(C(=O)N[C@@H](CCC[NH+]2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc32)CC1 ZINC000095582331 562772541 /nfs/dbraw/zinc/77/25/41/562772541.db2.gz YHWQEGXKPZBDKS-QHCPKHFHSA-N 1 3 510.086 4.033 1 0 KIAFHO C[C@@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NC2CCN(C)CC2)cc1)c1ccccc1 ZINC000095587160 562774201 /nfs/dbraw/zinc/77/42/01/562774201.db2.gz XGGUSXCWAMHLLO-GOQOSDJISA-N 1 3 500.687 4.246 1 0 KIAFHO C[C@@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N(C)C2CCN(C)CC2)cc1)c1ccccc1 ZINC000095590896 562775388 /nfs/dbraw/zinc/77/53/88/562775388.db2.gz BBOQMUAMAHSMLF-XGJRVREISA-N 1 3 514.714 4.270 1 0 KIAFHO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32 ZINC000095594610 562776528 /nfs/dbraw/zinc/77/65/28/562776528.db2.gz OBMKRZCOTHZPOB-UDMDOTTKSA-N 1 3 752.953 4.449 1 0 KIAFHO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32 ZINC000095594610 562776527 /nfs/dbraw/zinc/77/65/27/562776527.db2.gz OBMKRZCOTHZPOB-UDMDOTTKSA-N 1 3 752.953 4.449 1 0 KIAFHO O[C@@H](COc1ccc2c(c1)OCC(c1ccc(OC[C@H](O)C[NH+]3CCCCC3)cc1)=C2)CN1CCCCC1 ZINC000095601856 562779787 /nfs/dbraw/zinc/77/97/87/562779787.db2.gz RRTDCFASTWEWFX-VSGBNLITSA-N 1 3 522.686 4.071 1 0 KIAFHO O[C@@H](COc1ccc(C2=Cc3ccc(OC[C@@H](O)CN4CCCCC4)cc3OC2)cc1)C[NH+]1CCCCC1 ZINC000095601857 562779785 /nfs/dbraw/zinc/77/97/85/562779785.db2.gz RRTDCFASTWEWFX-IZLXSDGUSA-N 1 3 522.686 4.071 1 0 KIAFHO O[C@@H](COc1ccc2c(c1)OCC(c1ccc(OC[C@@H](O)C[NH+]3CCCCC3)cc1)=C2)CN1CCCCC1 ZINC000095601858 562779781 /nfs/dbraw/zinc/77/97/81/562779781.db2.gz RRTDCFASTWEWFX-WUFINQPMSA-N 1 3 522.686 4.071 1 0 KIAFHO O[C@H](COc1ccc2c(c1)OCC(c1ccc(OC[C@@H](O)C[NH+]3CCCCC3)cc1)=C2)CN1CCCCC1 ZINC000095601859 562779765 /nfs/dbraw/zinc/77/97/65/562779765.db2.gz RRTDCFASTWEWFX-NSOVKSMOSA-N 1 3 522.686 4.071 1 0 KIAFHO Nc1c(Br)cc(C[C@H](NC(=O)CCCc2ccccc2)C(=O)N[C@H](CCCC[NH3+])C(=O)N2CCN(c3ccncc3)CC2)cc1Br ZINC000095606763 562782417 /nfs/dbraw/zinc/78/24/17/562782417.db2.gz SWTMDXFOYCONIX-IHLOFXLRSA-N 1 3 757.572 4.202 1 0 KIAFHO COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CCNC(=O)CCC(=O)NCCC2CC[NH+](CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1 ZINC000095612616 562785664 /nfs/dbraw/zinc/78/56/64/562785664.db2.gz KZUDBAFGLCOODY-UHFFFAOYSA-N 1 3 793.790 4.406 1 0 KIAFHO CN1CCN(c2cccc(Nc3nc4c(-c5ccc(N6CCC([NH+]7CCN(C)CC7)CC6)cc5)cccn4n3)c2)CC1 ZINC000096169725 562790860 /nfs/dbraw/zinc/79/08/60/562790860.db2.gz JRZYQSWRVKTLRS-UHFFFAOYSA-N 1 3 565.770 4.108 1 0 KIAFHO C[C@H](N[C@@H]1CCC[NH2+]C1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@]2(N)CCc3ccccc3C2)CC1 ZINC000096306988 562796372 /nfs/dbraw/zinc/79/63/72/562796372.db2.gz SCQCUIDAIVTNEN-GPNLQXFVSA-N 1 3 643.276 4.005 1 0 KIAFHO C[C@H](N[C@@H]1CCC[NH2+]C1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@]2(N)CCc3ccccc3C2)CC1 ZINC000096306990 562796382 /nfs/dbraw/zinc/79/63/82/562796382.db2.gz SCQCUIDAIVTNEN-VZUPCPEBSA-N 1 3 643.276 4.005 1 0 KIAFHO C[C@H](N[C@@H]1CCC[NH2+]C1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@H]2NCCc3ccccc32)CC1 ZINC000096306992 562796368 /nfs/dbraw/zinc/79/63/68/562796368.db2.gz IQEGHBZHMJPPPE-XXZALLQVSA-N 1 3 643.276 4.396 1 0 KIAFHO CN1CCN(CCC(=O)Nc2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4c(NCCC[NH+](C)C)n3)cc2)CC1 ZINC000096908888 562799487 /nfs/dbraw/zinc/79/94/87/562799487.db2.gz QTMMDLGUGMUAND-UHFFFAOYSA-N 1 3 594.764 4.489 1 0 KIAFHO CN1CC[NH+](C23C[C@@H](NCCC(=O)N4CCCC4)C([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 ZINC000096921611 562801473 /nfs/dbraw/zinc/80/14/73/562801473.db2.gz CYBYHJDWAJWZII-GJTYJFQVSA-N 1 3 500.731 4.325 1 0 KIAFHO CN1CCN(C23C[C@@H]([NH2+]CCC(=O)N4CCCC4)C([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 ZINC000096921611 562801472 /nfs/dbraw/zinc/80/14/72/562801472.db2.gz CYBYHJDWAJWZII-GJTYJFQVSA-N 1 3 500.731 4.325 1 0 KIAFHO Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN(C)C)cc3)cc(N(C)C3CC[NH2+]CC3)c2C)c(=O)[nH]1 ZINC000098186118 562805916 /nfs/dbraw/zinc/80/59/16/562805916.db2.gz QUMJHEAMCIWJCI-UHFFFAOYSA-N 1 3 515.702 4.147 1 0 KIAFHO CC(C)n1c2ccccc2cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3CCCCCCCN2CCC[C@@H]2C(N)=O)c1=O ZINC000101756737 562812084 /nfs/dbraw/zinc/81/20/84/562812084.db2.gz WYNXEKYLFMUSEO-GFQWBHFJSA-N 1 3 549.760 4.208 1 0 KIAFHO CC(C)n1c2ccccc2cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3CCCCCCCN2CCC[C@@H]2C(N)=O)c1=O ZINC000101756737 562812083 /nfs/dbraw/zinc/81/20/83/562812083.db2.gz WYNXEKYLFMUSEO-GFQWBHFJSA-N 1 3 549.760 4.208 1 0 KIAFHO CC[NH+](CC)[C@@H]1CCN(c2cc(C(=O)Nc3cccc([C@@H](CN(C)C)Nc4ncnc5c(C(N)=O)cccc45)c3)ccn2)C1 ZINC000114348324 562828063 /nfs/dbraw/zinc/82/80/63/562828063.db2.gz JHGDIFKUZFGJGH-LEAFIULHSA-N 1 3 595.752 4.011 1 0 KIAFHO CC[NH+](CC)[C@H]1CCN(c2cc(C(=O)Nc3cccc([C@@H](CN(C)C)Nc4ncnc5c(C(N)=O)cccc45)c3)ccn2)C1 ZINC000114348326 562828060 /nfs/dbraw/zinc/82/80/60/562828060.db2.gz JHGDIFKUZFGJGH-LBNVMWSVSA-N 1 3 595.752 4.011 1 0 KIAFHO CC(C)(C)C[C@H]1[NH2+][C@@H](C(=O)NC2CCN(CCO)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 ZINC000146803322 562838846 /nfs/dbraw/zinc/83/88/46/562838846.db2.gz WBZUWLYAOUGKLA-HVHHDALESA-N 1 3 591.555 4.456 1 0 KIAFHO C[NH+]1CCC(CN2CCN(c3nc(N)c4ncnc(Nc5cccc(C(=O)Nc6cccc(C(F)(F)F)c6)c5)c4n3)CC2)CC1 ZINC000148034296 562839907 /nfs/dbraw/zinc/83/99/07/562839907.db2.gz UDAOVXAQEKGBRT-UHFFFAOYSA-N 1 3 620.684 4.481 1 0 KIAFHO C[NH+]1CCC(CN2CCN(c3ncc4ncnc(Nc5cc(C(=O)Nc6cc(C(C)(C)C)on6)ccc5F)c4n3)CC2)CC1 ZINC000148274927 562840812 /nfs/dbraw/zinc/84/08/12/562840812.db2.gz SFCOYXWITDBRQL-UHFFFAOYSA-N 1 3 602.719 4.304 1 0 KIAFHO Cc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2C)cc1Nc1ncnc2cnc(N3CCN(CC4CC[NH+](C)CC4)CC3)nc21 ZINC000148289354 562840844 /nfs/dbraw/zinc/84/08/44/562840844.db2.gz BXTMJTSRPUADRB-UHFFFAOYSA-N 1 3 611.799 4.219 1 0 KIAFHO Cc1ccc(C(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1Nc1ncnc2cnc(N3CCN(CC4CC[NH+](C)CC4)CC3)nc21 ZINC000148289992 562840921 /nfs/dbraw/zinc/84/09/21/562840921.db2.gz FATPAUXKHDGDBX-UHFFFAOYSA-N 1 3 597.772 4.209 1 0 KIAFHO Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N3CCN(CC4CC[NH+](C)CC4)CC3)nc21 ZINC000148290223 562840889 /nfs/dbraw/zinc/84/08/89/562840889.db2.gz MSOJNDDNWYJKLW-UHFFFAOYSA-N 1 3 598.756 4.473 1 0 KIAFHO COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncnc2c(N)nc(N3CCN(CC4CC[NH+](C)CC4)CC3)nc12 ZINC000165255614 562849949 /nfs/dbraw/zinc/84/99/49/562849949.db2.gz NNYLDUKSYGGCJJ-UHFFFAOYSA-N 1 3 650.710 4.489 1 0 KIAFHO [NH3+][C@H]1C[C@H](OC(=O)c2ccccc2)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 ZINC000167323758 562850727 /nfs/dbraw/zinc/85/07/27/562850727.db2.gz TUBFODOWKUPMBD-ROUUACIJSA-N 1 3 535.576 4.499 1 0 KIAFHO [NH3+][C@H]1C[C@H](OC(=O)c2ccccc2)CN(c2cc[nH+]cc2[N-]C(=O)c2csc(-c3c(F)cccc3F)n2)C1 ZINC000167323758 562850726 /nfs/dbraw/zinc/85/07/26/562850726.db2.gz TUBFODOWKUPMBD-ROUUACIJSA-N 1 3 535.576 4.499 1 0 KIAFHO NC(=O)[C@@H]([NH2+]C1CCC(c2c[nH]c3ccncc32)CC1)C1CCN(C(=O)C=Cc2ccc(F)cc2)CC1 ZINC000168123764 562851261 /nfs/dbraw/zinc/85/12/61/562851261.db2.gz ZSHSVZGSKROVBG-XTEOIBKWSA-N 1 3 503.622 4.124 1 0 KIAFHO NC(=O)[C@H]([NH2+]C1CCC(c2c[nH]c3ccncc32)CC1)C1CCN(C(=O)C=Cc2ccc(F)cc2)CC1 ZINC000168123861 562851266 /nfs/dbraw/zinc/85/12/66/562851266.db2.gz ZSHSVZGSKROVBG-DQZANRAXSA-N 1 3 503.622 4.124 1 0 KIAFHO CCC1=C[C@@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C(N)=O)(c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000169295633 562852406 /nfs/dbraw/zinc/85/24/06/562852406.db2.gz MVSJGAXWYHBIQV-SULIYOFUSA-N 1 3 777.963 4.108 1 0 KIAFHO CCC1=C[C@@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C(N)=O)(c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000169295633 562852405 /nfs/dbraw/zinc/85/24/05/562852405.db2.gz MVSJGAXWYHBIQV-SULIYOFUSA-N 1 3 777.963 4.108 1 0 KIAFHO CN1CC[NH+](C23C[C@H](NCCC(=O)N4CCCC4)C([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1 ZINC000169298856 562852702 /nfs/dbraw/zinc/85/27/02/562852702.db2.gz CYBYHJDWAJWZII-AVEWUVIBSA-N 1 3 500.731 4.325 1 0 KIAFHO CN1CCN(C23C[C@H]([NH2+]CCC(=O)N4CCCC4)C([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1 ZINC000169298856 562852701 /nfs/dbraw/zinc/85/27/01/562852701.db2.gz CYBYHJDWAJWZII-AVEWUVIBSA-N 1 3 500.731 4.325 1 0 KIAFHO [NH3+]CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1 ZINC000169349242 562862448 /nfs/dbraw/zinc/86/24/48/562862448.db2.gz ABEOUDUTXXUZON-OIDHKYIRSA-N 1 3 751.958 4.392 1 0 KIAFHO CN1CCN(CCC[N@H+]2CCC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000195448533 562871908 /nfs/dbraw/zinc/87/19/08/562871908.db2.gz UHWGNJCOPKVATP-AOQDKHGRSA-N 1 3 515.790 4.046 1 0 KIAFHO CN1CCN(CCC[N@@H+]2CCC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000195448533 562871907 /nfs/dbraw/zinc/87/19/07/562871907.db2.gz UHWGNJCOPKVATP-AOQDKHGRSA-N 1 3 515.790 4.046 1 0 KIAFHO CN1CC[NH+](C23C[C@@H](c4ccccc4)C([C@H](c4ccccc4)C2)[C@@H](NCCC(=O)N2CCCC2)C3)CC1 ZINC000205392444 562875326 /nfs/dbraw/zinc/87/53/26/562875326.db2.gz CYBYHJDWAJWZII-XVCJHKRJSA-N 1 3 500.731 4.325 1 0 KIAFHO CN1CCN(C23C[C@@H](c4ccccc4)C([C@H](c4ccccc4)C2)[C@@H]([NH2+]CCC(=O)N2CCCC2)C3)CC1 ZINC000205392444 562875325 /nfs/dbraw/zinc/87/53/25/562875325.db2.gz CYBYHJDWAJWZII-XVCJHKRJSA-N 1 3 500.731 4.325 1 0 KIAFHO CCN(c1cc(-c2ccc(CNCCC[NH3+])cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 ZINC000205715889 562875779 /nfs/dbraw/zinc/87/57/79/562875779.db2.gz IWGFLZHEUMELBO-UHFFFAOYSA-N 1 3 559.755 4.341 1 0 KIAFHO Nc1nc(-c2ccc(CC[NH+]3CCN(CCCN4CCN(c5ccccc5Cl)CC4)CC3)cc2)cs1 ZINC000299823837 562883094 /nfs/dbraw/zinc/88/30/94/562883094.db2.gz BCLJQEBLQPYNHJ-UHFFFAOYSA-N 1 3 525.166 4.418 1 0 KIAFHO CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1CC[NH2+]CC1 ZINC000299829362 562884833 /nfs/dbraw/zinc/88/48/33/562884833.db2.gz MFOWLJWVPYWSIT-UHFFFAOYSA-N 1 3 562.542 4.015 1 0 KIAFHO CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1 ZINC000299840553 562888573 /nfs/dbraw/zinc/88/85/73/562888573.db2.gz VJPPADPJUXWEMC-MTZHBSBLSA-N 1 3 776.968 4.018 1 0 KIAFHO O=C(CC[NH2+]CCc1ccc(Cl)c(Cl)c1)N(CCNC[C@@H](O)c1cccc2c1OCC(=O)N2)C1CCCCC1 ZINC000473110539 562898540 /nfs/dbraw/zinc/89/85/40/562898540.db2.gz WVRBXBROEPXZHF-AREMUKBSSA-N 1 3 577.553 4.331 1 0 KIAFHO NC(=[NH2+])c1cccc(N2C[C@H](CNC(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1 ZINC000653746440 562910418 /nfs/dbraw/zinc/91/04/18/562910418.db2.gz UZPVFQUJTASIAP-AREMUKBSSA-N 1 3 538.696 4.171 1 0 KIAFHO NC(=[NH2+])c1cccc(N2C[C@@H](CNC(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1 ZINC000653746441 562910422 /nfs/dbraw/zinc/91/04/22/562910422.db2.gz UZPVFQUJTASIAP-SANMLTNESA-N 1 3 538.696 4.171 1 0 KIAFHO CN1CCC[C@@H]1CC[NH2+]CC1CCN(c2nc(N3CCN(C)CC3)nc3scc(-c4ccccc4)c32)CC1 ZINC000653751496 562910657 /nfs/dbraw/zinc/91/06/57/562910657.db2.gz AOUAPEKAUHZFGY-RUZDIDTESA-N 1 3 533.790 4.400 1 0 KIAFHO CN1CCC[C@H]1CC[NH2+]CC1CCN(c2nc(N3CCN(C)CC3)nc3scc(-c4ccccc4)c32)CC1 ZINC000653751497 562910650 /nfs/dbraw/zinc/91/06/50/562910650.db2.gz AOUAPEKAUHZFGY-VWLOTQADSA-N 1 3 533.790 4.400 1 0 KIAFHO COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCC[NH3+])cc1 ZINC000653848916 562915350 /nfs/dbraw/zinc/91/53/50/562915350.db2.gz JPUXYRWHWDPZKP-JGEAEGMWSA-N 1 3 661.811 4.184 1 0 KIAFHO CCC1CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CC[NH2+]C2)CC1 ZINC000653858601 562915844 /nfs/dbraw/zinc/91/58/44/562915844.db2.gz DOQSZLUWWDZMPE-KBSXYSMTSA-N 1 3 591.772 4.258 1 0 KIAFHO CC1(C)CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CC[NH2+]C2)CC1 ZINC000653858639 562915846 /nfs/dbraw/zinc/91/58/46/562915846.db2.gz NHHZZMQXCFCORB-LJAQVGFWSA-N 1 3 591.772 4.258 1 0 KIAFHO O=C(c1ccc(O[C@H]2CC[NH2+]C2)c(C2CCC(C(F)(F)F)CC2)c1)N1CCN(C(=O)c2cc(F)cc(N3CCNCC3)c2)CC1 ZINC000653882878 562916862 /nfs/dbraw/zinc/91/68/62/562916862.db2.gz PUCMORRWCRZFPX-XUYPSIEWSA-N 1 3 631.715 4.410 1 0 KIAFHO COc1ccc2cc3[n+](cc2c1OCCCN1CCN(c2ccncc2)CC1)CCc1cc2c(cc1-3)OCO2 ZINC000653886914 562917005 /nfs/dbraw/zinc/91/70/05/562917005.db2.gz IWMBIAFDQVLMJN-UHFFFAOYSA-N 1 3 525.629 4.074 1 0 KIAFHO O=C(c1ccc(O[C@H]2CC[NH2+]C2)c(C2CCCCC2)c1)N1CCN(C(=O)c2cc(Cl)cc(N3CCNCC3)c2)CC1 ZINC000653888097 562917108 /nfs/dbraw/zinc/91/71/08/562917108.db2.gz ZPACZYXCDMZCBL-NDEPHWFRSA-N 1 3 580.173 4.136 1 0 KIAFHO O=C(c1ccc(O[C@H]2CC[NH2+]C2)c(C2CCCCC2)c1)N1CCN(C(=O)c2cc(Br)cc(N3CCNCC3)c2)CC1 ZINC000653891190 562917232 /nfs/dbraw/zinc/91/72/32/562917232.db2.gz WSHGDZHNMDUFQR-NDEPHWFRSA-N 1 3 624.624 4.245 1 0 KIAFHO CCOC(=O)C1CCN(CCCOc2c(OC)ccc3cc4[n+](cc32)CCc2cc3c(cc2-4)OCO3)CC1 ZINC000653895478 562917368 /nfs/dbraw/zinc/91/73/68/562917368.db2.gz ZITNJIXHEUVQPB-UHFFFAOYSA-N 1 3 519.618 4.132 1 0 KIAFHO