smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCNC(=[NH2+])Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5 ZINC000013493036 561716514 /nfs/dbraw/zinc/71/65/14/561716514.db2.gz PWTJPGJJVDQPIK-CTZUUEIXSA-N 2 0 512.654 3.882 1 30 KHEFRP C[N+](C)(CCCCCC[N+]1(CC#CCN2CCCC2=O)CCCC1)CCCN1C(=O)c2ccccc2C1=O ZINC000013679127 561724537 /nfs/dbraw/zinc/72/45/37/561724537.db2.gz FINLKTHQPIRCMA-UHFFFAOYSA-N 2 0 522.734 3.546 1 30 KHEFRP C=CCNc1nc(NCCN2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000022934043 561760546 /nfs/dbraw/zinc/76/05/46/561760546.db2.gz DFEKJGMNFDNJQB-UHFFFAOYSA-N 2 0 510.690 3.985 1 30 KHEFRP C[NH+](C)CCCNC(=[NH2+])c1ccc(-c2ccc(-c3nc4cc(C(=[NH2+])NCCC[NH+](C)C)ccc4[nH]3)o2)cc1 ZINC000026165661 561769183 /nfs/dbraw/zinc/76/91/83/561769183.db2.gz YWIIYARXKNEYNQ-UHFFFAOYSA-N 4 0 514.678 3.804 1 30 KHEFRP CCOC(CNC(=[NH2+])Nc1ccc(Nc2ccc(NC(=[NH2+])NCC(OCC)OCC)cc2)cc1)OCC ZINC000026382101 561783597 /nfs/dbraw/zinc/78/35/97/561783597.db2.gz HRCMIBKRNNASGV-UHFFFAOYSA-N 2 0 515.659 3.891 1 30 KHEFRP NC(=[NH2+])NCCCN1c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2C(c2ccccc2)=N[C@H](CNC(N)=[NH2+])C1=O ZINC000026492341 561793547 /nfs/dbraw/zinc/79/35/47/561793547.db2.gz LPYWCJNVFOCEBX-SSEXGKCCSA-N 2 0 601.759 3.593 1 30 KHEFRP NC(=[NH2+])NCCCN1c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2C(c2ccccc2)=N[C@@H](CNC(N)=[NH2+])C1=O ZINC000026492347 561793631 /nfs/dbraw/zinc/79/36/31/561793631.db2.gz LPYWCJNVFOCEBX-PMERELPUSA-N 2 0 601.759 3.593 1 30 KHEFRP NC(=[NH2+])NCCCN1c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2C(c2ccccc2)=N[C@H](CCNC(N)=[NH2+])C1=O ZINC000026493099 561793755 /nfs/dbraw/zinc/79/37/55/561793755.db2.gz DGXFHHXPNBOWCF-WJOKGBTCSA-N 2 0 615.786 3.983 1 30 KHEFRP NC(=[NH2+])NCCCN1c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2C(c2ccccc2)=N[C@@H](CCNC(N)=[NH2+])C1=O ZINC000026493102 561793781 /nfs/dbraw/zinc/79/37/81/561793781.db2.gz DGXFHHXPNBOWCF-HKBQPEDESA-N 2 0 615.786 3.983 1 30 KHEFRP C=CCNc1nc(NCC=C)[nH+]c(NC[C@H](O)CN2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000026499147 561795067 /nfs/dbraw/zinc/79/50/67/561795067.db2.gz CMORLUQTVRPOCX-MHZLTWQESA-N 2 0 568.770 3.825 1 30 KHEFRP C=CCNc1nc(NCC=C)[nH+]c(NC[C@@H](O)CN2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000026499150 561795055 /nfs/dbraw/zinc/79/50/55/561795055.db2.gz CMORLUQTVRPOCX-HHHXNRCGSA-N 2 0 568.770 3.825 1 30 KHEFRP C[N+]1(CC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)C[N+]4(C)CCCCC4)cc2C3=O)CCCCC1 ZINC000026956176 561829210 /nfs/dbraw/zinc/82/92/10/561829210.db2.gz PNBNMXPPQYZJFM-UHFFFAOYSA-P 2 0 518.658 3.600 1 30 KHEFRP O=C1N(CC#CC[NH+]2CCCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#CC[NH+]1CCCCC1 ZINC000027890458 561889811 /nfs/dbraw/zinc/88/98/11/561889811.db2.gz DDKJLKRJQBXZPX-NWJWHWDBSA-N 2 0 596.816 3.647 1 30 KHEFRP O=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000027986614 561892367 /nfs/dbraw/zinc/89/23/67/561892367.db2.gz PRUCSGKLPQAKEK-SDOZPZOWSA-N 2 0 674.758 3.816 1 30 KHEFRP O=C1c2ccccc2C(=O)N1CO/N=C/c1cc[n+](CCCCCC[n+]2ccc(/C=N/OCN3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000027994408 561893668 /nfs/dbraw/zinc/89/36/68/561893668.db2.gz SXJUIUPQBADZTJ-DNJOOXRZSA-N 2 0 646.704 3.731 1 30 KHEFRP CC(C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])Cc1c2cc(C(C)(C)C)cc(C(C)(C)C)c2[nH]c1C(C)(C)C ZINC000028455716 561923698 /nfs/dbraw/zinc/92/36/98/561923698.db2.gz PLXGJFOZTDLDBN-ZEQRLZLVSA-N 2 0 569.839 3.993 1 30 KHEFRP N#Cc1ccc(C[NH2+]CC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CC[NH3+])CC3)CCCCC2)cc1 ZINC000028456435 561923892 /nfs/dbraw/zinc/92/38/92/561923892.db2.gz HTLWIETVTQBSTB-MUUNZHRXSA-N 2 0 599.607 3.878 1 30 KHEFRP C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=NCC[NH2+]C3CCN(c4ccccc4O)CC3)NC#N)c2)C1C(=O)OC ZINC000028462941 561925657 /nfs/dbraw/zinc/92/56/57/561925657.db2.gz GMDZWVSPRKANSZ-IQKFOVTFSA-N 2 0 601.708 3.910 1 30 in-vivo KHEFRP CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC[C@@H]1Cc2ccccc2C[NH2+]1)Cc1ccccc1 ZINC000028571185 561939240 /nfs/dbraw/zinc/93/92/40/561939240.db2.gz OUYUIXPGUFJUGS-UCLTULJQSA-N 2 0 675.878 3.505 1 30 KHEFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCNC(=[NH2+])NCCCNc3nc4nc[nH]c4c(N)n3)c2c1 ZINC000029486462 562028332 /nfs/dbraw/zinc/02/83/32/562028332.db2.gz RVKNWKZYVPWHOF-UHFFFAOYSA-N 2 0 562.082 3.897 1 30 KHEFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCNC(=[NH2+])NCCCn3cnc4c3nc(N)nc4N)c2c1 ZINC000029544153 562029362 /nfs/dbraw/zinc/02/93/62/562029362.db2.gz TVLFGJXVTJSOER-UHFFFAOYSA-N 2 0 562.082 3.541 1 30 KHEFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCNC(=[NH2+])NCCCNc3nc(N)nc4nc[nH]c43)c2c1 ZINC000029544156 562029383 /nfs/dbraw/zinc/02/93/83/562029383.db2.gz YHFMOKUVLYCCOO-UHFFFAOYSA-N 2 0 562.082 3.849 1 30 KHEFRP CN(C(=O)/C=C/CC(C)(C)[NH3+])[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCCCNC(N)=[NH2+] ZINC000029558433 562032581 /nfs/dbraw/zinc/03/25/81/562032581.db2.gz JLEPJZQRJFWSBE-GGNKPTICSA-N 2 0 641.861 3.523 1 30 KHEFRP CC1=C(NCCC[NH2+]CCCC[NH2+]CCCNC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O ZINC000036113903 562047338 /nfs/dbraw/zinc/04/73/38/562047338.db2.gz HWQQLHRSMYKCEU-UHFFFAOYSA-N 2 0 542.680 3.612 1 30 KHEFRP C[N+]1(CC(=O)NCc2cccc3cc4cccc(CNC(=O)C[N+]5(C)CCCCC5)c4nc32)CCCCC1 ZINC000045288196 562660231 /nfs/dbraw/zinc/66/02/31/562660231.db2.gz RWQALEUFPFNWHM-UHFFFAOYSA-P 2 0 517.718 3.881 1 30 KHEFRP CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+]2CCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049592996 562664966 /nfs/dbraw/zinc/66/49/66/562664966.db2.gz NYOXUVRQTJSYPX-YYSPYZDESA-N 2 0 606.845 3.966 1 30 KHEFRP NC(=[NH2+])NCCCCCC(=O)Nc1ccc(OCCCNC(N)=[NH2+])cc1C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000049694634 562669588 /nfs/dbraw/zinc/66/95/88/562669588.db2.gz XXWYQDUEGSTHOT-UHFFFAOYSA-N 2 0 574.686 3.546 1 30 KHEFRP NC(=[NH2+])NCCCCCC(=O)Nc1ccc(OCCCCNC(N)=[NH2+])cc1C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000049761808 562676133 /nfs/dbraw/zinc/67/61/33/562676133.db2.gz KACYBYBAMNXXMH-UHFFFAOYSA-N 2 0 588.713 3.936 1 30 KHEFRP O=C(C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCC1)N[C@@H](Cc1ccccc1)C(=O)NCC[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCOCC1 ZINC000049765455 562676944 /nfs/dbraw/zinc/67/69/44/562676944.db2.gz JFJADBJEZOPZKP-UMSFTDKQSA-P 2 0 674.799 3.895 1 30 KHEFRP O=C(C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCC1)N[C@H](Cc1ccccc1)C(=O)NCC[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCOCC1 ZINC000049765457 562676960 /nfs/dbraw/zinc/67/69/60/562676960.db2.gz JFJADBJEZOPZKP-UUWRZZSWSA-P 2 0 674.799 3.895 1 30 KHEFRP CC[C@H](C)[C@H](NC(=O)[C@@H]([NH2+]C(C)(C)C)C(C)C)C(=O)NC(=O)[C@@H]1CCC[N+]12[C@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000049852140 717130635 /nfs/dbraw/zinc/13/06/35/717130635.db2.gz QMOYDBDZLKSCNC-OMWWKWKMSA-O 2 0 663.884 3.622 1 30 KHEFRP CC[C@H](C)[C@H](NC(=O)[C@@H]([NH2+]C(C)(C)C)C(C)C)C(=O)NC(=O)[C@@H]1CCC[N+]12[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000049852141 717130443 /nfs/dbraw/zinc/13/04/43/717130443.db2.gz QMOYDBDZLKSCNC-JSSCDYSLSA-O 2 0 663.884 3.622 1 30 KHEFRP CN(CC(=O)N(C)CC(=O)N1CC[N+](Cc2ccccc2)(Cc2ccc([N+](=O)[O-])cc2)CC1)C(=O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000049899078 562693042 /nfs/dbraw/zinc/69/30/42/562693042.db2.gz MNRWUWQPAATKTQ-UHFFFAOYSA-N 2 0 715.852 3.980 1 30 KHEFRP NC(=O)[C@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])NC(=O)[C@@H]([NH3+])CCCC[NH+]=C(N1CCCC1)N1CCCC1 ZINC000071340587 562719755 /nfs/dbraw/zinc/71/97/55/562719755.db2.gz KPQAUMMHABGTAS-AHWVRZQESA-N 2 0 634.807 3.785 1 30 KHEFRP CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072110489 562721809 /nfs/dbraw/zinc/72/18/09/562721809.db2.gz UBUQXETZFPVEOF-PJCSJZMLSA-N 2 0 594.834 3.822 1 30 KHEFRP CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072110490 562721814 /nfs/dbraw/zinc/72/18/14/562721814.db2.gz UBUQXETZFPVEOF-GFMBDFPKSA-N 2 0 594.834 3.822 1 30 KHEFRP CC[NH2+]CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000072110497 562721805 /nfs/dbraw/zinc/72/18/05/562721805.db2.gz SXCHHKXNWAQYAU-PJCSJZMLSA-N 2 0 594.834 3.870 1 30 KHEFRP CC[NH2+]CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000072110498 562721820 /nfs/dbraw/zinc/72/18/20/562721820.db2.gz SXCHHKXNWAQYAU-GFMBDFPKSA-N 2 0 594.834 3.870 1 30 KHEFRP COc1cc(CC[NH2+]Cc2ccc(N3CC[NH+](C)CC3)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1 ZINC000072318129 562733223 /nfs/dbraw/zinc/73/32/23/562733223.db2.gz YOHAITXHVKTKKO-UHFFFAOYSA-N 2 0 535.052 3.738 1 30 KHEFRP C[N+]1(CC(=O)Nc2cccc(NC(=O)c3cccc(C(=O)Nc4cccc(NC(=O)C[N+]5(C)CCCCC5)n4)n3)n2)CCCCC1 ZINC000084617116 562744740 /nfs/dbraw/zinc/74/47/40/562744740.db2.gz BTONZCHFBJEYDE-UHFFFAOYSA-P 2 0 629.766 3.514 1 30 KHEFRP C[C@H]1[C@H](O)CC[C@H]2C[C@@H](CC[C@@H]3C#CC[C@H]4C[C@](C)(CC5(CCCC5)[NH2+]4)[NH2+]C[C@](O)(CC(=O)[O-])CC[C@@H](CO)C3)CC[N@H+]12 ZINC000085488002 565123902 /nfs/dbraw/zinc/12/39/02/565123902.db2.gz GVRCKMPUQRDGMC-CHYBAPFTSA-N 2 0 601.873 3.811 1 30 biogenic,in-vitro KHEFRP C[C@@H]1[NH2+][C@H](CC[C@@H]2Cc3cccc(c3)C[C@H]3C[C@@]4(C)C[C@@H](CC#C[C@H](C[C@H](CO)CC[C@@](O)(CC(=O)[O-])C[NH2+]4)C2)[NH2+]3)CC[C@H]1O ZINC000085488009 565124003 /nfs/dbraw/zinc/12/40/03/565124003.db2.gz VXLAUFKPORCJAE-BWKHYRKBSA-N 2 0 623.879 3.550 1 30 biogenic,in-vitro KHEFRP C[NH2+]C[C@@H]1CC[C@]2(O[C@@H]2CCc2cc[nH+]c(N)c2)C(=O)O[C@@H]2[C@@H](C1)c1c(cc3oc(C)cc(O)c-3c1=O)OC2(C)C ZINC000085593985 560064834 /nfs/dbraw/zinc/06/48/34/560064834.db2.gz SYTOHBIRFHPYKH-ZETWNUMGSA-N 2 0 563.651 3.741 1 30 biogenic,in-vitro KHEFRP CNC(=[NH2+])Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(O[C@@]2(C[NH2+]C)CC[C@@H](CCO[C@H](CCO)[NH2+]C[C@H](C)O)C2)c1O ZINC000085596967 565156735 /nfs/dbraw/zinc/15/67/35/565156735.db2.gz ZBQKKPAXMYUWAC-ZUXDYRRVSA-N 3 0 699.890 3.586 1 30 biogenic,in-vitro KHEFRP CNC(=[NH2+])Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(O[C@]2(C[NH2+]C)CC[C@H](C[C@H](O)OCCCO)C2)c1O ZINC000085596979 565156680 /nfs/dbraw/zinc/15/66/80/565156680.db2.gz GTQXHHXXYGJSAH-CBTAOAPLSA-N 2 0 642.794 3.608 1 30 biogenic,in-vitro KHEFRP CNC(=[NH2+])Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(O[C@]2(C[NH2+]C)CC[C@H](C[C@H](O)OC)C2)c1O ZINC000085596988 291811442 /nfs/dbraw/zinc/81/14/42/291811442.db2.gz IUWJTNPKIYCKPY-XFTRLILZSA-N 2 0 598.741 3.855 1 30 biogenic,in-vitro KHEFRP CNC(=[NH2+])Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(O[C@]2(C[NH2+]C)CC[C@H](CCOC[NH2+]C[C@H](C)O)C2)c1O ZINC000085596996 565156652 /nfs/dbraw/zinc/15/66/52/565156652.db2.gz POKRMTKRDWJGLL-MLAYWZJTSA-N 3 0 655.837 3.835 1 30 biogenic,in-vitro KHEFRP CNC(=[NH2+])NCOCC[C@H]1CC[C@@](C[NH2+]C)(Oc2cc(CCC=CC(=O)CCc3ccc(O)c(OC)c3)cc(NC(=[NH2+])NC)c2O)C1 ZINC000085596999 565156724 /nfs/dbraw/zinc/15/67/24/565156724.db2.gz QNPKNCFBEYVKJR-KZYQTGCJSA-N 3 0 653.825 3.608 1 30 biogenic,in-vitro KHEFRP CNC(=[NH2+])Nc1cc(C[C@H](C=CC(=O)CCc2ccc(O)c(OC)c2)C(C)C)cc(OCC[NH2+]C)c1O ZINC000085597077 291810571 /nfs/dbraw/zinc/81/05/71/291810571.db2.gz YAQMOKKJEIPSPA-DJGBTNNQSA-N 2 0 512.651 3.843 1 30 biogenic,in-vitro KHEFRP C[NH2+]COc1c2cc3c4c1O[C@H](O)[C@@H](CCNC(=[NH2+])NCC(C)C)[C@@H]4CCC[C@@H]3C[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626430 565160222 /nfs/dbraw/zinc/16/02/22/565160222.db2.gz RGTSSLJTJPODFX-LZVJHXFGSA-N 2 0 676.855 3.836 1 30 biogenic,in-vitro KHEFRP COc1c(O)ccc2c1C#CCc1cc(c3c(c1OC[NH2+]C1CCCC1)O[C@H](O)[C@@H](CCNC(=[NH2+])NCC(C)C)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626456 565160243 /nfs/dbraw/zinc/16/02/43/565160243.db2.gz JAJZKZJFNPJDRD-ZJGNUBHGSA-N 2 0 690.882 3.882 1 30 biogenic,in-vitro KHEFRP C[NH2+]COc1c2cc(c3c1OC[C@H](C[C@@H]1CC[NH+]=C(NCC(C)C)N1)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626489 291811269 /nfs/dbraw/zinc/81/12/69/291811269.db2.gz LAYKTDBOWARRIE-SHFQUTHWSA-N 2 0 646.829 3.654 1 30 biogenic,in-vitro KHEFRP COc1c(O)ccc2c1C#CCc1cc(c3c(c1OC[NH2+]C1CCCCC1)OC[C@H](CCNC(N)=[NH2+])C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626575 565160203 /nfs/dbraw/zinc/16/02/03/565160203.db2.gz HJHADDZBJQCTRS-RNWIMVQKSA-N 2 0 632.802 3.667 1 30 biogenic,in-vitro KHEFRP COc1c(O)ccc2c1C#CCc1cc(c3c(c1OC[NH2+]CCCc1ccccc1)OC[C@@H](CCNC(N)=[NH2+])C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626590 565160044 /nfs/dbraw/zinc/16/00/44/565160044.db2.gz WPSHEENKHBPQIL-QVWWMRLHSA-N 2 0 668.835 3.967 1 30 biogenic,in-vitro KHEFRP CCCCCC[NH2+]COc1c2cc(c3c1OC[C@H](CCNC(N)=[NH2+])C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626603 565160027 /nfs/dbraw/zinc/16/00/27/565160027.db2.gz DENDHXQTXSPCFT-FUFSCUOVSA-N 2 0 634.818 3.915 1 30 biogenic,in-vitro KHEFRP CC(=O)O[C@H]1C[C@@H](O)CC[C@@](CNC(=[NH2+])NC2CCCCC2)([C@H](C)O)C#C[C@H]2CCC[C@H]3C[C@@H](CC[NH2+]3)Oc3cc(c(CO)cc3O)C[C@@H]21 ZINC000085627912 565160733 /nfs/dbraw/zinc/16/07/33/565160733.db2.gz XJHPLGGTOWFCRV-FCSDQZSGSA-N 2 0 682.903 3.636 1 30 biogenic,in-vitro KHEFRP CNC(=[NH2+])N[C@H]1C=CCC[C@]12C#C[C@H]1CCC[C@@H]3C[C@H](CC[NH2+]3)Oc3cc(ccc3O)C[C@@H]1[C@@H](OC(C)=O)C[C@@H](O)CC2 ZINC000085627979 291810214 /nfs/dbraw/zinc/81/02/14/291810214.db2.gz WAGYOSXPLZKKPY-VDIDKVEMSA-N 2 0 592.781 3.779 1 30 biogenic,in-vitro KHEFRP CNC(=[NH2+])NC[C@]12C#C[C@@H]3CCC[C@@H]4C[C@@H](CC[NH2+]4)Oc4cc(ccc4O)C[C@H]3[C@@H](OC(C)=O)C[C@@H](O)[C@H](CC[C@@H]1C)C2 ZINC000085627986 291810173 /nfs/dbraw/zinc/81/01/73/291810173.db2.gz SFOYCRIHRCDGDP-MKZOCGRDSA-N 2 0 594.797 3.716 1 30 biogenic,in-vitro KHEFRP CC[C@]1(CNC(=[NH2+])NC)C#CC[C@H](Cc2cc(O[C@@H]3CC[NH2+][C@H](Cc4ccccc4)C3)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628047 291809744 /nfs/dbraw/zinc/80/97/44/291809744.db2.gz DSIYOJAAVSEHLR-XNGBTYPJSA-N 2 0 648.845 3.795 1 30 biogenic,in-vitro KHEFRP CC[C@]1(CNC(=[NH2+])NC2CCCCC2)C#CC[C@H](Cc2cc(OC3CC[NH2+]CC3)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628068 565161171 /nfs/dbraw/zinc/16/11/71/565161171.db2.gz WVPLRTNDEJKQFX-XONAGPLMSA-N 2 0 626.839 3.887 1 30 biogenic,in-vitro KHEFRP CNC(=[NH2+])NC[C@@]1(C2(C)CCCC2)C#CC[C@@H](Cc2ccc(O)c(OC3CC[NH2+]CC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628099 291810183 /nfs/dbraw/zinc/81/01/83/291810183.db2.gz ZPYCWZUWCIRQJP-VXXLZUJLSA-N 2 0 582.786 3.862 1 30 biogenic,in-vitro KHEFRP CCCCC[C@H](C)[C@]1(CNC(=[NH2+])NC)C#CC[C@H](Cc2cc(OC3CC[NH2+]CC3)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628102 565161196 /nfs/dbraw/zinc/16/11/96/565161196.db2.gz RBGRFCPNRYBWKM-JEVYUERFSA-N 2 0 628.855 3.991 1 30 biogenic,in-vitro KHEFRP COc1cc2c(cc1O)[C@H](C[C@H](O)[C@H](O)CCc1cc[nH+]c(N)c1)C#C[C@H]([C@H](O)CCCC[C@@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631105 565163525 /nfs/dbraw/zinc/16/35/25/565163525.db2.gz UNSLPSLZNUGALP-QYYGBBBWSA-N 2 0 661.840 3.610 1 30 biogenic,in-vitro KHEFRP CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCCCc3cc[nH+]c(N)c3)c2)[C@@H](O)CC[C@@H]([NH2+]C[C@H](C)O)C1 ZINC000085632029 291809041 /nfs/dbraw/zinc/80/90/41/291809041.db2.gz QWSLKKMMCKJCEK-SXPQZHGJSA-N 2 0 553.744 3.594 1 30 biogenic,in-vitro KHEFRP Oc1ccc2c3c1OC1C(=NN=C4CCC5(O)C6Cc7ccc(O)c8c7C5(CC[N@H+]6CC5CC5)C4O8)CCC4(O)C(C2)[NH+](CC2CC2)CCC314 ZINC000095548896 562759589 /nfs/dbraw/zinc/75/95/89/562759589.db2.gz GSYDZKZBXPTRGD-QWLHVPTFSA-N 2 0 678.830 3.723 1 30 KHEFRP [NH3+]CCC[NH2+]CCCC[NH2+]CCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1 ZINC000095564778 562764432 /nfs/dbraw/zinc/76/44/32/562764432.db2.gz QEKGTYIOZNCXSJ-UHFFFAOYSA-N 3 0 514.670 3.970 1 30 KHEFRP NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(COC[C@@H]5C[NH2+]CCO5)cc4)c3)nn2CCC[NH+]2CCSCC2)C1 ZINC000095594938 562776605 /nfs/dbraw/zinc/77/66/05/562776605.db2.gz FYLPLEPPYZYOGQ-LJAQVGFWSA-N 2 0 649.261 3.984 1 30 KHEFRP NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(COC[C@H]5C[NH2+]CCO5)cc4)c3)nn2CCC[NH+]2CCSCC2)C1 ZINC000095594939 562776591 /nfs/dbraw/zinc/77/65/91/562776591.db2.gz FYLPLEPPYZYOGQ-GDLZYMKVSA-N 2 0 649.261 3.984 1 30 KHEFRP NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NC[C@@H]5CCC[NH2+]5)cc4)c3)nn2CCC[NH+]2CCSCC2)C1 ZINC000095595855 562776810 /nfs/dbraw/zinc/77/68/10/562776810.db2.gz UCEUFNZZNLVGCO-NDEPHWFRSA-N 2 0 646.261 3.961 1 30 KHEFRP C[NH+](C)CCCNc1cc[nH+]c2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176226 562792252 /nfs/dbraw/zinc/79/22/52/562792252.db2.gz ADKXNADLYBTMER-UHFFFAOYSA-N 2 0 529.591 3.868 1 30 KHEFRP N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[N@@H+](CCC1CC[NH2+]CC1)C2 ZINC000096913659 562800345 /nfs/dbraw/zinc/80/03/45/562800345.db2.gz VNOCQKQONOKQOW-UHFFFAOYSA-N 2 0 612.605 3.948 1 30 KHEFRP C=C1CC[C@@H]2[C@](C)(COC(=O)CC[NH+](C)C)[C@H](OC(=O)CC[NH+](C)C)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000096924359 562802338 /nfs/dbraw/zinc/80/23/38/562802338.db2.gz IAWVCHJKHMQYSD-BPHTVBRKSA-N 2 0 530.706 3.773 1 30 KHEFRP C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=NCC[NH2+]C3CCN(c4ccccc4O)CC3)NC#N)c2)C1C(=O)OC ZINC000100058484 562806503 /nfs/dbraw/zinc/80/65/03/562806503.db2.gz GMDZWVSPRKANSZ-SLPYKNDMSA-N 2 0 601.708 3.910 1 30 in-vivo KHEFRP O=C1C=C(NCCC[NH2+]Cc2cc3ccccc3o2)C(=O)C=C1NCCC[NH2+]Cc1cc2ccccc2o1 ZINC000101412756 562810607 /nfs/dbraw/zinc/81/06/07/562810607.db2.gz OWYKGTIBTVFDHN-UHFFFAOYSA-N 2 0 512.610 3.937 1 30 KHEFRP C[N+](C)(CC#CCOC1=NOCC1)CCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O ZINC000103266390 562822301 /nfs/dbraw/zinc/82/23/01/562822301.db2.gz LWGSZUVRTIGOCF-UHFFFAOYSA-N 2 0 512.695 3.530 1 30 KHEFRP C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O ZINC000103266392 562822287 /nfs/dbraw/zinc/82/22/87/562822287.db2.gz LCGWDMGULRCTAC-UHFFFAOYSA-N 2 0 526.722 3.920 1 30 KHEFRP C[NH+]1CCN(c2cccc(C[NH2+]CCc3ccc(NC(=O)Nc4cnc(C#N)cn4)cc3Cl)c2)CC1 ZINC000140207595 562832902 /nfs/dbraw/zinc/83/29/02/562832902.db2.gz UOHWMHDELMKFPR-UHFFFAOYSA-N 2 0 505.026 3.730 1 30 KHEFRP COc1cccc(C(=[NH2+])Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC[NH+](C)C)n(C)c4)n(C(C)C)c3)n(C)c2)c1 ZINC000145098637 562836888 /nfs/dbraw/zinc/83/68/88/562836888.db2.gz NWKBHMSQNJHHEN-UHFFFAOYSA-N 2 0 629.766 3.978 1 30 KHEFRP CCCCCCCCNC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])NCCCCCCCC ZINC000146946287 562838928 /nfs/dbraw/zinc/83/89/28/562838928.db2.gz HHDYELIZXVQTAX-UHFFFAOYSA-N 4 0 508.804 3.706 1 30 KHEFRP CCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)CC[NH2+]CCN(C)C)c(OCC)c2)ccc1OC(=O)CC[NH2+]CCN(C)C ZINC000150608459 562848157 /nfs/dbraw/zinc/84/81/57/562848157.db2.gz WMDDGXGMYDCHIH-UTLPMFLDSA-N 2 0 680.843 3.632 1 30 KHEFRP CC[NH+](CC)CCNCC(=O)Oc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)CNCC[NH+](CC)CC)c(OC)c2)cc1OC ZINC000150609474 562848253 /nfs/dbraw/zinc/84/82/53/562848253.db2.gz JGGKKHBCUKNJHM-JOBJLJCHSA-N 2 0 680.843 3.632 1 30 KHEFRP CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCN(C5CC[NH+](C)CC5)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167324553 562850695 /nfs/dbraw/zinc/85/06/95/562850695.db2.gz TTWYGQNNRZQORN-UHFFFAOYSA-N 2 0 610.782 3.539 1 30 KHEFRP C=CCNC(=O)[C@]1(O)[C@@H]2N(C)c3cc(OC)c([C@@]4(C(=O)OC)C[C@@H]5C[N@H+](C[C@](O)(CC)C5)CCc5c6ccccc6[nH]c54)cc3[C@@]23CC[NH+]2CC=C[C@](CC)([C@H]23)[C@H]1O ZINC000169327189 562858033 /nfs/dbraw/zinc/85/80/33/562858033.db2.gz LKGSOELOIGOROV-XQKSVPLYSA-N 2 0 794.006 3.549 1 30 KHEFRP CC[C@H](C)[C@H](NC(=O)[C@@H]([NH2+]C(C)(C)C)C(C)C)C(=O)NC(=O)[C@@H]1CCC[N@+]12[C@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000253666919 717167136 /nfs/dbraw/zinc/16/71/36/717167136.db2.gz QMOYDBDZLKSCNC-DECKMOPSSA-O 2 0 663.884 3.622 1 30 KHEFRP CC[C@H](C)[C@H](NC(=O)[C@@H]([NH2+]C(C)(C)C)C(C)C)C(=O)NC(=O)[C@@H]1CCC[N@@+]12[C@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000253666927 717167342 /nfs/dbraw/zinc/16/73/42/717167342.db2.gz QMOYDBDZLKSCNC-MTXZMENSSA-O 2 0 663.884 3.622 1 30 KHEFRP CC[C@H](C)[C@H](NC(=O)[C@@H]([NH2+]C(C)(C)C)C(C)C)C(=O)NC(=O)[C@@H]1CCC[N@+]12[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000253666933 717167377 /nfs/dbraw/zinc/16/73/77/717167377.db2.gz QMOYDBDZLKSCNC-WHYAWITKSA-O 2 0 663.884 3.622 1 30 KHEFRP CC[C@H](C)[C@H](NC(=O)[C@@H]([NH2+]C(C)(C)C)C(C)C)C(=O)NC(=O)[C@@H]1CCC[N@@+]12[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000253666939 717167387 /nfs/dbraw/zinc/16/73/87/717167387.db2.gz QMOYDBDZLKSCNC-WQUHVQKISA-O 2 0 663.884 3.622 1 30 KHEFRP Oc1ccc2c3c1O[C@H]1C(=N/N=C4\CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CC[NH+]6CC5CC5)[C@H]4O8)CC[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000299844171 562889167 /nfs/dbraw/zinc/88/91/67/562889167.db2.gz GSYDZKZBXPTRGD-GJPXJXLPSA-N 2 0 678.830 3.723 1 30 KHEFRP CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[N@H+](C)C/C=C/C(C)=C/[C@@H]1CO ZINC000473145116 562901294 /nfs/dbraw/zinc/90/12/94/562901294.db2.gz KAJXXKMESXVRMQ-JGLHLYAESA-N 2 0 580.807 3.576 1 30 KHEFRP CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C[N@H+](C)CC/C(C)=C/[C@@H]1CO ZINC000473145359 562901278 /nfs/dbraw/zinc/90/12/78/562901278.db2.gz QCOSFKMTYFHMTN-AIKIETNRSA-N 2 0 582.823 3.657 1 30 KHEFRP CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[N@H+](C)CCC/C(C)=C/[C@@H]1CO ZINC000473145361 562901308 /nfs/dbraw/zinc/90/13/08/562901308.db2.gz QTTDBGOULHYLDX-HIQQEOCASA-N 2 0 582.823 3.800 1 30 KHEFRP CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(OCc2cccc(OCc3ccncc3)c2)cc1)C(=O)N[C@H](C#N)CCCC[NH3+] ZINC000653700707 562907381 /nfs/dbraw/zinc/90/73/81/562907381.db2.gz JHRTYGAJJPZCBY-LOWOSHSCSA-N 2 0 600.764 3.778 1 30 KHEFRP [NH2+]=C(NCCCCC[NH3+])c1ccc(OCCCCCOc2ccc(C(=[NH2+])NCCCCC[NH3+])cc2)cc1 ZINC000653802027 562913458 /nfs/dbraw/zinc/91/34/58/562913458.db2.gz IYWFQSSPAARIAT-UHFFFAOYSA-N 4 0 510.727 3.983 1 30 KHEFRP