smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC[N@@H+](C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033607 521412976 /nfs/dbraw/zinc/41/29/76/521412976.db2.gz JZZFUGRLGQUSEG-UHFFFAOYSA-N 2 1 499.681 2.627 50 0 JFAAMP C[C@H]1CCCC[N@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cccc(Br)c1 ZINC000035422041 569692465 /nfs/dbraw/zinc/69/24/65/569692465.db2.gz RKFPNXXKTIOUCX-SFHVURJKSA-N 2 1 465.436 2.588 50 0 JFAAMP C[C@@H]1CCCC[N@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000035422044 569692587 /nfs/dbraw/zinc/69/25/87/569692587.db2.gz WTLHNXUMMDHEFL-GOSISDBHSA-N 2 1 454.537 2.844 50 0 JFAAMP CC(C)Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@@H]2C)cc1 ZINC000045945289 519441262 /nfs/dbraw/zinc/44/12/62/519441262.db2.gz DSEVZZBWMQNRQK-QFIPXVFZSA-N 2 1 478.703 2.572 50 0 JFAAMP COCCC[N@@H+](CCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1ccco1 ZINC000033266114 523240714 /nfs/dbraw/zinc/24/07/14/523240714.db2.gz HBAKTCVQAKCKGQ-UHFFFAOYSA-N 2 1 486.642 2.613 50 0 JFAAMP Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)CCc3nc(C4=CC[N@@H+](C)CC4)no3)CC2)c1 ZINC000033069175 524126069 /nfs/dbraw/zinc/12/60/69/524126069.db2.gz KHIYDRYYBAGFHE-UHFFFAOYSA-N 2 1 466.630 2.666 50 0 JFAAMP CC[NH+]1CCN(c2nnc(-n3cccc3C(=O)N3CC[NH+](C4CCCCC4)CC3)s2)CC1 ZINC000009269466 555044126 /nfs/dbraw/zinc/04/41/26/555044126.db2.gz KOMMRQZDRGZTJM-UHFFFAOYSA-N 2 1 457.648 2.561 50 0 JFAAMP Cc1ccc(C)c(C[NH+]2CCC(CNC(=O)CCc3c(C)nc4nc(C[NH3+])nn4c3C)CC2)c1 ZINC000009407450 555168901 /nfs/dbraw/zinc/16/89/01/555168901.db2.gz GXLXASIAJLFVDR-UHFFFAOYSA-N 2 1 463.630 2.778 50 0 JFAAMP CC[NH+](CC)CCNC(=O)C(=O)N[C@H](C)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1 ZINC000020288200 555757114 /nfs/dbraw/zinc/75/71/14/555757114.db2.gz RTOVEKFWQRIVHN-OFNKIYASSA-N 2 1 471.671 2.574 50 0 JFAAMP C[NH+](C)CCCNC(=O)CC[C@H]1C[N@@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1 ZINC000012042196 555894740 /nfs/dbraw/zinc/89/47/40/555894740.db2.gz UEYDFSGQQCQAGF-JTHBVZDNSA-N 2 1 451.055 2.711 50 0 JFAAMP C[NH+](C)CCCNC(=O)CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1[NH+]1CCOCC1 ZINC000012042196 555894744 /nfs/dbraw/zinc/89/47/44/555894744.db2.gz UEYDFSGQQCQAGF-JTHBVZDNSA-N 2 1 451.055 2.711 50 0 JFAAMP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NCCc3c[nH]cn3)C[N@@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023354132 556048620 /nfs/dbraw/zinc/04/86/20/556048620.db2.gz HVMDTLBKVCINFI-ZEQKJWHPSA-N 2 1 474.653 2.607 50 0 JFAAMP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NCCc3cnc[nH]3)C[N@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023354132 556048626 /nfs/dbraw/zinc/04/86/26/556048626.db2.gz HVMDTLBKVCINFI-ZEQKJWHPSA-N 2 1 474.653 2.607 50 0 JFAAMP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NCCc3cnc[nH]3)C[N@@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023354132 556048632 /nfs/dbraw/zinc/04/86/32/556048632.db2.gz HVMDTLBKVCINFI-ZEQKJWHPSA-N 2 1 474.653 2.607 50 0 JFAAMP O=C(c1nc2ccccn2c1CN1CC[N@H+]2CCC[C@H]2C1)N1CC[NH+](C2CCCCC2)CC1 ZINC000244594117 570054160 /nfs/dbraw/zinc/05/41/60/570054160.db2.gz DGPZMAYQROQNPZ-QFIPXVFZSA-N 2 1 450.631 2.705 50 0 JFAAMP C[NH+]1CCN(C(=O)CCCc2cn(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c3ccccc23)CC1 ZINC000020759976 195217317 /nfs/dbraw/zinc/21/73/17/195217317.db2.gz MRTBIIFCQDOGCZ-LADGPHEKSA-N 2 1 487.648 2.977 50 0 biogenic JFAAMP C[NH+]1CCN(C(=O)CCCc2cn(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c3ccccc23)CC1 ZINC000020759976 195217321 /nfs/dbraw/zinc/21/73/21/195217321.db2.gz MRTBIIFCQDOGCZ-LADGPHEKSA-N 2 1 487.648 2.977 50 0 biogenic JFAAMP CC(C)c1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2[C@H](C)CCC[C@@H]2C)cc1 ZINC000045945529 519838498 /nfs/dbraw/zinc/83/84/98/519838498.db2.gz UGWRISMCFWRNHT-SZPZYZBQSA-N 2 1 478.703 2.886 50 0 JFAAMP CC(C)c1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000045945445 519838511 /nfs/dbraw/zinc/83/85/11/519838511.db2.gz SKJWQUXIYQUAJL-SZPZYZBQSA-N 2 1 478.703 2.601 50 0 JFAAMP CC[NH+]1CCN(c2ccc(NC(=O)C[NH+]3CCC(C(=O)N4CCCCCC4)CC3)cc2)CC1 ZINC000008779815 554677080 /nfs/dbraw/zinc/67/70/80/554677080.db2.gz PQYMULWAMXFBHJ-UHFFFAOYSA-N 2 1 455.647 2.882 50 0 JFAAMP CCCC[N@H+](C)CCNC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000009226027 554998595 /nfs/dbraw/zinc/99/85/95/554998595.db2.gz VQERMCJQBGDCRQ-UHFFFAOYSA-N 2 1 459.591 2.814 50 0 JFAAMP CCCC[N@@H+](C)CCNC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000009226027 554998596 /nfs/dbraw/zinc/99/85/96/554998596.db2.gz VQERMCJQBGDCRQ-UHFFFAOYSA-N 2 1 459.591 2.814 50 0 JFAAMP CC[NH+](CC)CCCNC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000009225997 554998628 /nfs/dbraw/zinc/99/86/28/554998628.db2.gz INAOCYDZUIBTPP-UHFFFAOYSA-N 2 1 459.591 2.814 50 0 JFAAMP O=C(NCCN1CCOCC1)c1ccc(N2CCC([NH2+]C[C@@H]3CCC[N@H+]4CCCC[C@H]34)CC2)cc1 ZINC000011967933 555872562 /nfs/dbraw/zinc/87/25/62/555872562.db2.gz RBIIPWUBSGUKDH-RPLLCQBOSA-N 2 1 483.701 2.572 50 0 JFAAMP CC[NH+](CC)CCNC(=O)C(=O)N[C@@H](C)[C@@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023181147 556027509 /nfs/dbraw/zinc/02/75/09/556027509.db2.gz PFJUEFXXEAORDF-URXFXBBRSA-N 2 1 485.698 2.570 50 0 JFAAMP COc1ccc(-c2noc(C[N@@H+]3CCC[C@@H](C(=O)NCC[NH+]4CCCC[C@H]4C)C3)n2)cc1OC ZINC000035331930 569681089 /nfs/dbraw/zinc/68/10/89/569681089.db2.gz YVPLBBZMVKEZGX-UYAOXDASSA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[N@H+]3CCC[C@@H](C(=O)NCC[NH+]4CCCC[C@H]4C)C3)n2)cc1OC ZINC000035331930 569681090 /nfs/dbraw/zinc/68/10/90/569681090.db2.gz YVPLBBZMVKEZGX-UYAOXDASSA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC[C@@H](C(=O)NCC[N@@H+]4CCCC[C@H]4C)C3)n2)cc1OC ZINC000035331930 569681091 /nfs/dbraw/zinc/68/10/91/569681091.db2.gz YVPLBBZMVKEZGX-UYAOXDASSA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC[C@@H](C(=O)NCC[N@H+]4CCCC[C@H]4C)C3)n2)cc1OC ZINC000035331930 569681092 /nfs/dbraw/zinc/68/10/92/569681092.db2.gz YVPLBBZMVKEZGX-UYAOXDASSA-N 2 1 471.602 2.956 50 0 JFAAMP O=C(NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000089779535 569719790 /nfs/dbraw/zinc/71/97/90/569719790.db2.gz CKYWRGRMOANOGL-JOCHJYFZSA-N 2 1 483.579 2.724 50 0 JFAAMP COc1ccc(-c2noc(C[N@@H+]3CCC[C@H](C(=O)NCC[NH+]4CCCC[C@H]4C)C3)n2)cc1OC ZINC000248131827 570074990 /nfs/dbraw/zinc/07/49/90/570074990.db2.gz YVPLBBZMVKEZGX-QUCCMNQESA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[N@H+]3CCC[C@H](C(=O)NCC[NH+]4CCCC[C@H]4C)C3)n2)cc1OC ZINC000248131827 570074991 /nfs/dbraw/zinc/07/49/91/570074991.db2.gz YVPLBBZMVKEZGX-QUCCMNQESA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC[C@H](C(=O)NCC[N@@H+]4CCCC[C@H]4C)C3)n2)cc1OC ZINC000248131827 570074992 /nfs/dbraw/zinc/07/49/92/570074992.db2.gz YVPLBBZMVKEZGX-QUCCMNQESA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC[C@H](C(=O)NCC[N@H+]4CCCC[C@H]4C)C3)n2)cc1OC ZINC000248131827 570074993 /nfs/dbraw/zinc/07/49/93/570074993.db2.gz YVPLBBZMVKEZGX-QUCCMNQESA-N 2 1 471.602 2.956 50 0 JFAAMP COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CC[N@H+](Cc1ccc(OC)cc1)CC2 ZINC000014882719 521777062 /nfs/dbraw/zinc/77/70/62/521777062.db2.gz BAYRWYFNVFWRRA-UHFFFAOYSA-N 2 1 469.582 2.567 50 0 JFAAMP COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CC[N@@H+](Cc1ccc(OC)cc1)CC2 ZINC000014882719 521777069 /nfs/dbraw/zinc/77/70/69/521777069.db2.gz BAYRWYFNVFWRRA-UHFFFAOYSA-N 2 1 469.582 2.567 50 0 JFAAMP COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CC[N@@H+](Cc1ccc(C)s1)CC2 ZINC000014879331 521778650 /nfs/dbraw/zinc/77/86/50/521778650.db2.gz DJHXWRSNJXMJOW-UHFFFAOYSA-N 2 1 459.612 2.928 50 0 JFAAMP Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2[C@H](C)CCC[C@@H]2C)cc1C ZINC000045945553 524314066 /nfs/dbraw/zinc/31/40/66/524314066.db2.gz MAMUURZQARGRPT-ZRZAMGCNSA-N 2 1 478.703 2.687 50 0 JFAAMP C[C@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@@H+](Cc1ccccc1C(F)(F)F)CC2 ZINC000011967275 555872623 /nfs/dbraw/zinc/87/26/23/555872623.db2.gz MGIFWPLUSYHJLL-INIZCTEOSA-N 2 1 464.536 2.874 50 0 JFAAMP C[C@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@H+](Cc1ccccc1C(F)(F)F)CC2 ZINC000011967275 555872626 /nfs/dbraw/zinc/87/26/26/555872626.db2.gz MGIFWPLUSYHJLL-INIZCTEOSA-N 2 1 464.536 2.874 50 0 JFAAMP C[N@H+]1CCC[C@@H](C(=O)NCCc2nnc3n2CC[NH+](Cc2ccc(-c4ccco4)cc2)CC3)C1 ZINC000012132378 555911900 /nfs/dbraw/zinc/91/19/00/555911900.db2.gz UQDIKKAFGYDFSG-JOCHJYFZSA-N 2 1 462.598 2.597 50 0 JFAAMP C[NH+]1CCC[C@@H](C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccc(-c4ccco4)cc2)CC3)C1 ZINC000012132378 555911903 /nfs/dbraw/zinc/91/19/03/555911903.db2.gz UQDIKKAFGYDFSG-JOCHJYFZSA-N 2 1 462.598 2.597 50 0 JFAAMP C[NH+]1CCC[C@@H](C(=O)NCCc2nnc3n2CC[N@H+](Cc2ccc(-c4ccco4)cc2)CC3)C1 ZINC000012132378 555911906 /nfs/dbraw/zinc/91/19/06/555911906.db2.gz UQDIKKAFGYDFSG-JOCHJYFZSA-N 2 1 462.598 2.597 50 0 JFAAMP C[N@@H+](Cc1ccccc1)CC1CC[NH+](CC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)CC1 ZINC000062620891 569613368 /nfs/dbraw/zinc/61/33/68/569613368.db2.gz FXBFGMDKJBPEME-NDEPHWFRSA-N 2 1 491.636 2.805 50 0 JFAAMP C[N@H+](Cc1ccccc1)CC1CC[NH+](CC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)CC1 ZINC000062620891 569613369 /nfs/dbraw/zinc/61/33/69/569613369.db2.gz FXBFGMDKJBPEME-NDEPHWFRSA-N 2 1 491.636 2.805 50 0 JFAAMP CCN1CC[NH+](CCCNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(OC)cc34)CC2)CC1 ZINC000035562267 569704830 /nfs/dbraw/zinc/70/48/30/569704830.db2.gz QMRLATRQFRGMJU-UHFFFAOYSA-N 2 1 455.647 2.543 50 0 JFAAMP Cn1ccnc1C[N@H+]1C[C@H](C(=O)NCC[NH+](C)C)C[C@H](COc2cccc(C(F)(F)F)c2)C1 ZINC000014752317 521779886 /nfs/dbraw/zinc/77/98/86/521779886.db2.gz YPWYOXYWUINISU-ZWKOTPCHSA-N 2 1 467.536 2.634 50 0 JFAAMP Cn1ccnc1C[N@@H+]1C[C@H](C(=O)NCC[NH+](C)C)C[C@H](COc2cccc(C(F)(F)F)c2)C1 ZINC000014752317 521779900 /nfs/dbraw/zinc/77/99/00/521779900.db2.gz YPWYOXYWUINISU-ZWKOTPCHSA-N 2 1 467.536 2.634 50 0 JFAAMP COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](Cc2nccs2)CC3)cc1 ZINC000014749617 523944949 /nfs/dbraw/zinc/94/49/49/523944949.db2.gz UZGYGSHFWMTXGM-UHFFFAOYSA-N 2 1 471.627 2.555 50 0 JFAAMP COc1ccc(C[N@@H+]2C[C@H](C(=O)NCCC[NH+](C)C)C[C@H](COc3cccnc3)C2)cc1OC ZINC000014749953 524041876 /nfs/dbraw/zinc/04/18/76/524041876.db2.gz LPJKHVJHWAWFQK-FCHUYYIVSA-N 2 1 470.614 2.684 50 0 JFAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[N@@H+]3C)C[NH+](Cc3ccncc3)C2)cn1 ZINC000014741516 525438487 /nfs/dbraw/zinc/43/84/87/525438487.db2.gz YEAHSTFNVQWRIJ-VXNXHJTFSA-N 2 1 451.615 2.903 50 0 JFAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[NH+]3C)C[N@@H+](Cc3ccncc3)C2)cn1 ZINC000014741516 525438501 /nfs/dbraw/zinc/43/85/01/525438501.db2.gz YEAHSTFNVQWRIJ-VXNXHJTFSA-N 2 1 451.615 2.903 50 0 JFAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[NH+]3C)C[N@H+](Cc3ccncc3)C2)cn1 ZINC000014741516 525438515 /nfs/dbraw/zinc/43/85/15/525438515.db2.gz YEAHSTFNVQWRIJ-VXNXHJTFSA-N 2 1 451.615 2.903 50 0 JFAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[N@@H+]3C)C[NH+](Cc3ccncc3)C2)cn1 ZINC000014741515 525440073 /nfs/dbraw/zinc/44/00/73/525440073.db2.gz YEAHSTFNVQWRIJ-RBZQAINGSA-N 2 1 451.615 2.903 50 0 JFAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[NH+]3C)C[N@@H+](Cc3ccncc3)C2)cn1 ZINC000014741515 525440079 /nfs/dbraw/zinc/44/00/79/525440079.db2.gz YEAHSTFNVQWRIJ-RBZQAINGSA-N 2 1 451.615 2.903 50 0 JFAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[NH+]3C)C[N@H+](Cc3ccncc3)C2)cn1 ZINC000014741515 525440081 /nfs/dbraw/zinc/44/00/81/525440081.db2.gz YEAHSTFNVQWRIJ-RBZQAINGSA-N 2 1 451.615 2.903 50 0 JFAAMP NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)C[N@H+]2Cc3ccccc3O[C@H](c3ccccc3)C2)CC1 ZINC000014887952 526848439 /nfs/dbraw/zinc/84/84/39/526848439.db2.gz VXSKBBCREVAKKT-VWLOTQADSA-N 2 1 476.621 2.955 50 0 JFAAMP NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)C[N@@H+]2Cc3ccccc3O[C@H](c3ccccc3)C2)CC1 ZINC000014887952 526848443 /nfs/dbraw/zinc/84/84/43/526848443.db2.gz VXSKBBCREVAKKT-VWLOTQADSA-N 2 1 476.621 2.955 50 0 JFAAMP CC[NH+](CC)CCNC(=O)C(=O)N[C@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1 ZINC000020288194 555757000 /nfs/dbraw/zinc/75/70/00/555757000.db2.gz RTOVEKFWQRIVHN-NFBKMPQASA-N 2 1 471.671 2.574 50 0 JFAAMP CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC[N@@H+](C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033373 519838788 /nfs/dbraw/zinc/83/87/88/519838788.db2.gz WAPOUYBKYKNLES-UHFFFAOYSA-N 2 1 499.681 2.798 50 0 JFAAMP COc1ccc(-c2noc(C[N@@H+]3CCC[C@H](C(=O)NCC[NH+]4CCCC[C@@H]4C)C3)n2)cc1OC ZINC000015726203 555963870 /nfs/dbraw/zinc/96/38/70/555963870.db2.gz YVPLBBZMVKEZGX-ICSRJNTNSA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[N@H+]3CCC[C@H](C(=O)NCC[NH+]4CCCC[C@@H]4C)C3)n2)cc1OC ZINC000015726203 555963873 /nfs/dbraw/zinc/96/38/73/555963873.db2.gz YVPLBBZMVKEZGX-ICSRJNTNSA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC[C@H](C(=O)NCC[N@@H+]4CCCC[C@@H]4C)C3)n2)cc1OC ZINC000015726203 555963875 /nfs/dbraw/zinc/96/38/75/555963875.db2.gz YVPLBBZMVKEZGX-ICSRJNTNSA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC[C@H](C(=O)NCC[N@H+]4CCCC[C@@H]4C)C3)n2)cc1OC ZINC000015726203 555963877 /nfs/dbraw/zinc/96/38/77/555963877.db2.gz YVPLBBZMVKEZGX-ICSRJNTNSA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[N@@H+]3CCC[C@H](C(=O)NCC[NH+]4CCC(C)CC4)C3)n2)cc1OC ZINC000015726270 555963895 /nfs/dbraw/zinc/96/38/95/555963895.db2.gz YOWROZXPISUMGH-FQEVSTJZSA-N 2 1 471.602 2.814 50 0 JFAAMP COc1ccc(-c2noc(C[N@H+]3CCC[C@H](C(=O)NCC[NH+]4CCC(C)CC4)C3)n2)cc1OC ZINC000015726270 555963897 /nfs/dbraw/zinc/96/38/97/555963897.db2.gz YOWROZXPISUMGH-FQEVSTJZSA-N 2 1 471.602 2.814 50 0 JFAAMP C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](CN2CC[NH+](C)CC2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000023352445 556048203 /nfs/dbraw/zinc/04/82/03/556048203.db2.gz RWFZOUREWUCCDH-SHQCIBLASA-N 3 1 465.686 2.593 50 0 JFAAMP CN1CCN(C[C@H]2C[C@@H](C(=O)NCCC[NH+](C)C)C[N@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023352445 556048205 /nfs/dbraw/zinc/04/82/05/556048205.db2.gz RWFZOUREWUCCDH-SHQCIBLASA-N 2 1 465.686 2.593 50 0 JFAAMP CN1CCN(C[C@H]2C[C@@H](C(=O)NCCC[NH+](C)C)C[N@@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023352445 556048206 /nfs/dbraw/zinc/04/82/06/556048206.db2.gz RWFZOUREWUCCDH-SHQCIBLASA-N 2 1 465.686 2.593 50 0 JFAAMP COc1cc2c(cc1OCCC[NH+](C)C)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382580 563128125 /nfs/dbraw/zinc/12/81/25/563128125.db2.gz XIVUGRBSBIXXJE-UHFFFAOYSA-N 3 1 485.677 2.617 50 0 in-vitro JFAAMP COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCCCN1CCOCC1)C2 ZINC000169678673 569869176 /nfs/dbraw/zinc/86/91/76/569869176.db2.gz ZSHBRYUNOYOXHG-AHKZPQOWSA-N 2 1 496.627 2.536 50 0 JFAAMP CCN1CC[NH+](CCCNC(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CC[NH2+]CC2)CC1 ZINC000021231901 195291810 /nfs/dbraw/zinc/29/18/10/195291810.db2.gz HCDQNSQNRWIGKG-UHFFFAOYSA-N 2 1 452.647 2.714 50 0 JFAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3cc(C)c(C)cc3C)c2)CC1 ZINC000033033579 521669454 /nfs/dbraw/zinc/66/94/54/521669454.db2.gz HPXLWESUNWTDIT-UHFFFAOYSA-N 2 1 499.681 2.600 50 0 JFAAMP CCn1nc(C(=O)N2CCC[N@@H+](C)CC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2 ZINC000014742756 523611247 /nfs/dbraw/zinc/61/12/47/523611247.db2.gz DZRLJZATHLEUCY-HSZRJFAPSA-N 2 1 479.669 2.876 50 0 JFAAMP NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)C[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3)C2)CC1 ZINC000014887955 526849358 /nfs/dbraw/zinc/84/93/58/526849358.db2.gz VXSKBBCREVAKKT-RUZDIDTESA-N 2 1 476.621 2.955 50 0 JFAAMP NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)C[N@@H+]2Cc3ccccc3O[C@@H](c3ccccc3)C2)CC1 ZINC000014887955 526849365 /nfs/dbraw/zinc/84/93/65/526849365.db2.gz VXSKBBCREVAKKT-RUZDIDTESA-N 2 1 476.621 2.955 50 0 JFAAMP COc1ccc(C[N@@H+]2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@H](C(=O)NCC[NH+](C)C)C2)cc1OC ZINC000014536601 555825703 /nfs/dbraw/zinc/82/57/03/555825703.db2.gz KKNOHDZFRMARAG-VQTJNVASSA-N 2 1 486.588 2.598 50 0 JFAAMP CC(C)C[N@H+]1C[C@H](C(=O)NCCC[NH+]2CCOCC2)C[C@H](COc2ccc3c(c2)CCC3)C1 ZINC000014536837 555826148 /nfs/dbraw/zinc/82/61/48/555826148.db2.gz LGMNUGUYEIEEMS-WIOPSUGQSA-N 2 1 457.659 2.987 50 0 JFAAMP CC(C)C[N@@H+]1C[C@H](C(=O)NCCC[NH+]2CCOCC2)C[C@H](COc2ccc3c(c2)CCC3)C1 ZINC000014536837 555826149 /nfs/dbraw/zinc/82/61/49/555826149.db2.gz LGMNUGUYEIEEMS-WIOPSUGQSA-N 2 1 457.659 2.987 50 0 JFAAMP C[C@H](NC(=O)C1CCOCC1)c1nnc2n1CC[N@@H+](Cc1ccc(C[NH+]3CCCCC3)s1)CC2 ZINC000011872049 555847445 /nfs/dbraw/zinc/84/74/45/555847445.db2.gz BSHGREKBRMYPCM-IBGZPJMESA-N 2 1 486.686 2.988 50 0 JFAAMP C[C@H](NC(=O)C1CCOCC1)c1nnc2n1CC[N@H+](Cc1ccc(C[NH+]3CCCCC3)s1)CC2 ZINC000011872049 555847448 /nfs/dbraw/zinc/84/74/48/555847448.db2.gz BSHGREKBRMYPCM-IBGZPJMESA-N 2 1 486.686 2.988 50 0 JFAAMP COc1ccc(-c2noc(C[N@@H+]3CCC[C@@H](C(=O)NCC[NH+]4CCC(C)CC4)C3)n2)cc1OC ZINC000015726269 555963953 /nfs/dbraw/zinc/96/39/53/555963953.db2.gz YOWROZXPISUMGH-HXUWFJFHSA-N 2 1 471.602 2.814 50 0 JFAAMP COc1ccc(-c2noc(C[N@H+]3CCC[C@@H](C(=O)NCC[NH+]4CCC(C)CC4)C3)n2)cc1OC ZINC000015726269 555963955 /nfs/dbraw/zinc/96/39/55/555963955.db2.gz YOWROZXPISUMGH-HXUWFJFHSA-N 2 1 471.602 2.814 50 0 JFAAMP Cn1c2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)cnn2c(=O)c2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000064836047 569636703 /nfs/dbraw/zinc/63/67/03/569636703.db2.gz IPNFFVARQXNGDI-UHFFFAOYSA-N 2 1 488.636 2.682 50 0 JFAAMP C[C@@H]1CCCC[N@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Br)cc1 ZINC000035422020 569692501 /nfs/dbraw/zinc/69/25/01/569692501.db2.gz RKGWUFYVZRIQTM-GOSISDBHSA-N 2 1 465.436 2.588 50 0 JFAAMP CCN1CC[NH+](CCCNC(=O)c2cnn(-c3ccccc3Cl)c2C2CC[NH2+]CC2)CC1 ZINC000021231927 195291821 /nfs/dbraw/zinc/29/18/21/195291821.db2.gz HWLXYCNXJFLPAV-UHFFFAOYSA-N 2 1 459.038 2.750 50 0 JFAAMP C[NH+](C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@@H+](CCc2ccccc2)C1 ZINC000014754021 521781711 /nfs/dbraw/zinc/78/17/11/521781711.db2.gz GBLLSRCUHHJTJW-LOSJGSFVSA-N 2 1 462.638 2.972 50 0 JFAAMP C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](CN2CCOCC2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014746785 524056456 /nfs/dbraw/zinc/05/64/56/524056456.db2.gz ICWKVWWPRSBYJQ-ZEQKJWHPSA-N 2 1 452.643 2.678 50 0 JFAAMP Cc1c(C(=O)NCCC[N@H+]2CCc3ccccc3C2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048258 525610658 /nfs/dbraw/zinc/61/06/58/525610658.db2.gz CJFWTPGYTBJOKE-UHFFFAOYSA-N 2 1 464.639 2.930 50 0 JFAAMP CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000009225999 554998619 /nfs/dbraw/zinc/99/86/19/554998619.db2.gz GPQXBQKKXSQFKY-LJQANCHMSA-N 2 1 457.575 2.566 50 0 JFAAMP CC[N@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000009225999 554998621 /nfs/dbraw/zinc/99/86/21/554998621.db2.gz GPQXBQKKXSQFKY-LJQANCHMSA-N 2 1 457.575 2.566 50 0 JFAAMP C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@@H+](Cc1ccccc1C(F)(F)F)CC2 ZINC000011967270 555872636 /nfs/dbraw/zinc/87/26/36/555872636.db2.gz MGIFWPLUSYHJLL-MRXNPFEDSA-N 2 1 464.536 2.874 50 0 JFAAMP C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@H+](Cc1ccccc1C(F)(F)F)CC2 ZINC000011967270 555872639 /nfs/dbraw/zinc/87/26/39/555872639.db2.gz MGIFWPLUSYHJLL-MRXNPFEDSA-N 2 1 464.536 2.874 50 0 JFAAMP COc1ccc(-c2noc(C[N@@H+]3CCC[C@H](C(=O)NCCC[NH+]4CCCCC4)C3)n2)cc1OC ZINC000015726233 555964015 /nfs/dbraw/zinc/96/40/15/555964015.db2.gz WTDULEZFZRZEAH-FQEVSTJZSA-N 2 1 471.602 2.958 50 0 JFAAMP COc1ccc(-c2noc(C[N@H+]3CCC[C@H](C(=O)NCCC[NH+]4CCCCC4)C3)n2)cc1OC ZINC000015726233 555964017 /nfs/dbraw/zinc/96/40/17/555964017.db2.gz WTDULEZFZRZEAH-FQEVSTJZSA-N 2 1 471.602 2.958 50 0 JFAAMP COc1ccc(-c2noc(C[N@@H+]3CCC[C@@H](C(=O)NCCC[NH+]4CCCCC4)C3)n2)cc1OC ZINC000015726231 555964048 /nfs/dbraw/zinc/96/40/48/555964048.db2.gz WTDULEZFZRZEAH-HXUWFJFHSA-N 2 1 471.602 2.958 50 0 JFAAMP COc1ccc(-c2noc(C[N@H+]3CCC[C@@H](C(=O)NCCC[NH+]4CCCCC4)C3)n2)cc1OC ZINC000015726231 555964050 /nfs/dbraw/zinc/96/40/50/555964050.db2.gz WTDULEZFZRZEAH-HXUWFJFHSA-N 2 1 471.602 2.958 50 0 JFAAMP CC[NH+](CC)CCNC(=O)C(=O)N[C@H](C)[C@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023181144 556027597 /nfs/dbraw/zinc/02/75/97/556027597.db2.gz PFJUEFXXEAORDF-ZJSXRUAMSA-N 2 1 485.698 2.570 50 0 JFAAMP O=c1cc(CN2CC[NH+](Cc3ccccc3)CC2)nc(N2CCC[N@@H+](Cc3cccs3)CC2)[nH]1 ZINC000035926920 569730061 /nfs/dbraw/zinc/73/00/61/569730061.db2.gz NFNZQPAQCJWXCI-UHFFFAOYSA-N 2 1 478.666 2.862 50 0 JFAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3c(C)cc(C)cc3C)c2)CC1 ZINC000033033634 521669922 /nfs/dbraw/zinc/66/99/22/521669922.db2.gz SKJTWNMGHBFODO-UHFFFAOYSA-N 2 1 499.681 2.600 50 0 JFAAMP C[NH+](C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014748612 521781031 /nfs/dbraw/zinc/78/10/31/521781031.db2.gz SESBURZBCYVKAI-XZOQPEGZSA-N 2 1 464.610 2.636 50 0 JFAAMP Cc1cccc(N2CC[N@H+](CCCNC(=O)CCc3nc(C4=CC[NH+](C)CC4)no3)C[C@@H]2C)c1 ZINC000033069177 524554726 /nfs/dbraw/zinc/55/47/26/524554726.db2.gz RMWOKIFJYZEFGJ-NRFANRHFSA-N 2 1 466.630 2.747 50 0 JFAAMP Cc1cccc(N2CC[NH+](CCCNC(=O)CCc3nc(C4=CC[N@H+](C)CC4)no3)C[C@@H]2C)c1 ZINC000033069177 524554735 /nfs/dbraw/zinc/55/47/35/524554735.db2.gz RMWOKIFJYZEFGJ-NRFANRHFSA-N 2 1 466.630 2.747 50 0 JFAAMP Cc1cccc(N2CC[NH+](CCCNC(=O)CCc3nc(C4=CC[N@@H+](C)CC4)no3)C[C@@H]2C)c1 ZINC000033069177 524554740 /nfs/dbraw/zinc/55/47/40/524554740.db2.gz RMWOKIFJYZEFGJ-NRFANRHFSA-N 2 1 466.630 2.747 50 0 JFAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCC[NH+]3CCOCC3)C[N@H+](Cc3ccccc3)C2)cn1 ZINC000014750794 525440050 /nfs/dbraw/zinc/44/00/50/525440050.db2.gz MRXAPZXFMSVRIJ-LOSJGSFVSA-N 2 1 466.626 2.746 50 0 JFAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCC[NH+]3CCOCC3)C[N@@H+](Cc3ccccc3)C2)cn1 ZINC000014750794 525440054 /nfs/dbraw/zinc/44/00/54/525440054.db2.gz MRXAPZXFMSVRIJ-LOSJGSFVSA-N 2 1 466.626 2.746 50 0 JFAAMP CC(C)C[N@H+]1C[C@H](C(=O)Nc2ccc3c(c2)CCC3)C[C@H](C(=O)NCCC[NH+]2CCOCC2)C1 ZINC000014540454 555830875 /nfs/dbraw/zinc/83/08/75/555830875.db2.gz KMCYXMPPNDNKLX-BJKOFHAPSA-N 2 1 470.658 2.546 50 0 JFAAMP CC(C)C[N@@H+]1C[C@H](C(=O)Nc2ccc3c(c2)CCC3)C[C@H](C(=O)NCCC[NH+]2CCOCC2)C1 ZINC000014540454 555830879 /nfs/dbraw/zinc/83/08/79/555830879.db2.gz KMCYXMPPNDNKLX-BJKOFHAPSA-N 2 1 470.658 2.546 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC(C(=O)NCC[NH+]4CCCCCC4)CC3)n2)cc1OC ZINC000015726435 555964627 /nfs/dbraw/zinc/96/46/27/555964627.db2.gz WWAAHGSNSOEBGO-UHFFFAOYSA-N 2 1 471.602 2.958 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC(C(=O)NCCC[NH+]4CCCCC4)CC3)n2)cc1OC ZINC000015726453 555965232 /nfs/dbraw/zinc/96/52/32/555965232.db2.gz MBKVKSHLZZXRAF-UHFFFAOYSA-N 2 1 471.602 2.958 50 0 JFAAMP CCn1c2c(C(=O)NCC[NH+]3CCCCCC3)cnn2c(=O)c2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000064835979 569636771 /nfs/dbraw/zinc/63/67/71/569636771.db2.gz QDNDJHWZIWSGRW-UHFFFAOYSA-N 2 1 476.625 2.680 50 0 JFAAMP C[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000020991925 195262480 /nfs/dbraw/zinc/26/24/80/195262480.db2.gz LONQNSNRCNYUFY-LOSJGSFVSA-N 2 1 478.637 2.950 50 0 JFAAMP CC[NH+]1CCN(Cc2cccn2-c2nnc(N3CC[NH+](Cc4ccccc4)CC3)s2)CC1 ZINC000021531642 195309747 /nfs/dbraw/zinc/30/97/47/195309747.db2.gz KOPPTKWUVAQLAM-UHFFFAOYSA-N 2 1 451.644 2.789 50 0 JFAAMP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CC[C@H](c2ccccc2)C1 ZINC000085878687 569716217 /nfs/dbraw/zinc/71/62/17/569716217.db2.gz VPEVQZDQRBMPRM-PUHATCMVSA-N 2 1 486.616 2.861 50 0 biogenic JFAAMP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000085878687 569716219 /nfs/dbraw/zinc/71/62/19/569716219.db2.gz VPEVQZDQRBMPRM-PUHATCMVSA-N 2 1 486.616 2.861 50 0 biogenic JFAAMP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000085878687 569716220 /nfs/dbraw/zinc/71/62/20/569716220.db2.gz VPEVQZDQRBMPRM-PUHATCMVSA-N 2 1 486.616 2.861 50 0 biogenic JFAAMP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CC[C@@H](c2ccccc2)C1 ZINC000085878691 569716289 /nfs/dbraw/zinc/71/62/89/569716289.db2.gz VPEVQZDQRBMPRM-MZYLBHOOSA-N 2 1 486.616 2.861 50 0 biogenic JFAAMP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000085878691 569716290 /nfs/dbraw/zinc/71/62/90/569716290.db2.gz VPEVQZDQRBMPRM-MZYLBHOOSA-N 2 1 486.616 2.861 50 0 biogenic JFAAMP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@H+]1CC[C@@H](c2ccccc2)C1 ZINC000085878691 569716291 /nfs/dbraw/zinc/71/62/91/569716291.db2.gz VPEVQZDQRBMPRM-MZYLBHOOSA-N 2 1 486.616 2.861 50 0 biogenic JFAAMP O=C(NCCC[NH+]1CCOCC1)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000021525849 195304630 /nfs/dbraw/zinc/30/46/30/195304630.db2.gz LTOKYUIWFZJPDF-UHFFFAOYSA-N 2 1 476.625 2.714 50 0 JFAAMP O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](C[NH+]2CCCC2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014542777 555833732 /nfs/dbraw/zinc/83/37/32/555833732.db2.gz OCYDEKJNKANVJM-RCZVLFRGSA-N 2 1 463.626 2.515 50 0 JFAAMP COc1ccc(-c2noc(C[N@@H+]3CCC[C@@H](C(=O)NCC[NH+]4CCCC[C@@H]4C)C3)n2)cc1OC ZINC000015726200 555963989 /nfs/dbraw/zinc/96/39/89/555963989.db2.gz YVPLBBZMVKEZGX-AZUAARDMSA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[N@H+]3CCC[C@@H](C(=O)NCC[NH+]4CCCC[C@@H]4C)C3)n2)cc1OC ZINC000015726200 555963991 /nfs/dbraw/zinc/96/39/91/555963991.db2.gz YVPLBBZMVKEZGX-AZUAARDMSA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC[C@@H](C(=O)NCC[N@@H+]4CCCC[C@@H]4C)C3)n2)cc1OC ZINC000015726200 555963992 /nfs/dbraw/zinc/96/39/92/555963992.db2.gz YVPLBBZMVKEZGX-AZUAARDMSA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC[C@@H](C(=O)NCC[N@H+]4CCCC[C@@H]4C)C3)n2)cc1OC ZINC000015726200 555963993 /nfs/dbraw/zinc/96/39/93/555963993.db2.gz YVPLBBZMVKEZGX-AZUAARDMSA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC(C(=O)NCC[N@@H+]4CCCC[C@@H]4C)CC3)n2)cc1OC ZINC000015726438 555964837 /nfs/dbraw/zinc/96/48/37/555964837.db2.gz JXEZEBUVWKIZBZ-SFHVURJKSA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC(C(=O)NCC[N@H+]4CCCC[C@@H]4C)CC3)n2)cc1OC ZINC000015726438 555964838 /nfs/dbraw/zinc/96/48/38/555964838.db2.gz JXEZEBUVWKIZBZ-SFHVURJKSA-N 2 1 471.602 2.956 50 0 JFAAMP O=C(c1nc2ccccn2c1CN1CC[N@H+]2CCC[C@@H]2C1)N1CC[NH+](C2CCCCC2)CC1 ZINC000019336729 556342887 /nfs/dbraw/zinc/34/28/87/556342887.db2.gz DGPZMAYQROQNPZ-JOCHJYFZSA-N 2 1 450.631 2.705 50 0 JFAAMP C[N@@H+](Cc1ccccc1)CC1CC[NH+](CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)CC1 ZINC000062620894 569613347 /nfs/dbraw/zinc/61/33/47/569613347.db2.gz FXBFGMDKJBPEME-MUUNZHRXSA-N 2 1 491.636 2.805 50 0 JFAAMP C[N@H+](Cc1ccccc1)CC1CC[NH+](CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)CC1 ZINC000062620894 569613348 /nfs/dbraw/zinc/61/33/48/569613348.db2.gz FXBFGMDKJBPEME-MUUNZHRXSA-N 2 1 491.636 2.805 50 0 JFAAMP C[C@H]1CCCC[N@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Br)cc1 ZINC000035422021 569692619 /nfs/dbraw/zinc/69/26/19/569692619.db2.gz RKGWUFYVZRIQTM-SFHVURJKSA-N 2 1 465.436 2.588 50 0 JFAAMP CC(C)Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@H]2C)cc1 ZINC000045945285 519440919 /nfs/dbraw/zinc/44/09/19/519440919.db2.gz DSEVZZBWMQNRQK-JOCHJYFZSA-N 2 1 478.703 2.572 50 0 JFAAMP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1cccn1-c1nnc(N2CCCC2)s1 ZINC000009269463 555044136 /nfs/dbraw/zinc/04/41/36/555044136.db2.gz NMADVABZZINUBY-UHFFFAOYSA-N 2 1 471.675 2.999 50 0 JFAAMP COc1ccc(C[N@@H+]2C[C@H](C(=O)NCCC[NH+](C)C)C[C@H](COc3ccc(C)nc3)C2)cc1OC ZINC000014533976 555822311 /nfs/dbraw/zinc/82/23/11/555822311.db2.gz ZZFJDKHSIQRDSD-XZOQPEGZSA-N 2 1 484.641 2.992 50 0 JFAAMP CC[NH+](CC)CCNC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023181142 556027585 /nfs/dbraw/zinc/02/75/85/556027585.db2.gz PFJUEFXXEAORDF-XUZZJYLKSA-N 2 1 485.698 2.570 50 0 JFAAMP C[C@@H]1CCCC[N@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cccc(Br)c1 ZINC000035422040 569692527 /nfs/dbraw/zinc/69/25/27/569692527.db2.gz RKFPNXXKTIOUCX-GOSISDBHSA-N 2 1 465.436 2.588 50 0 JFAAMP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+](C)Cc1ccccc1 ZINC000085874985 569715648 /nfs/dbraw/zinc/71/56/48/569715648.db2.gz AZOVDONMMZHDQV-RTWAWAEBSA-N 2 1 460.578 2.504 50 0 biogenic JFAAMP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+](C)Cc1ccccc1 ZINC000085874985 569715650 /nfs/dbraw/zinc/71/56/50/569715650.db2.gz AZOVDONMMZHDQV-RTWAWAEBSA-N 2 1 460.578 2.504 50 0 biogenic JFAAMP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@H+](C)Cc1ccccc1 ZINC000085874985 569715652 /nfs/dbraw/zinc/71/56/52/569715652.db2.gz AZOVDONMMZHDQV-RTWAWAEBSA-N 2 1 460.578 2.504 50 0 biogenic JFAAMP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@@H+](C)Cc1ccccc1 ZINC000085874985 569715654 /nfs/dbraw/zinc/71/56/54/569715654.db2.gz AZOVDONMMZHDQV-RTWAWAEBSA-N 2 1 460.578 2.504 50 0 biogenic JFAAMP CC[N@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccncc2)C1 ZINC000014753024 521655401 /nfs/dbraw/zinc/65/54/01/521655401.db2.gz PZBCIZIIMINSBK-IMSXRSKXSA-N 2 1 467.589 2.898 50 0 JFAAMP CC[NH+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccncc2)C1 ZINC000014753024 521655405 /nfs/dbraw/zinc/65/54/05/521655405.db2.gz PZBCIZIIMINSBK-IMSXRSKXSA-N 2 1 467.589 2.898 50 0 JFAAMP CC[NH+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](Cc2ccncc2)C1 ZINC000014753024 521655409 /nfs/dbraw/zinc/65/54/09/521655409.db2.gz PZBCIZIIMINSBK-IMSXRSKXSA-N 2 1 467.589 2.898 50 0 JFAAMP Cc1cccc(N2CC[N@H+](CCCNC(=O)CCc3nc(C4=CC[NH+](C)CC4)no3)C[C@H]2C)c1 ZINC000033069176 524554188 /nfs/dbraw/zinc/55/41/88/524554188.db2.gz RMWOKIFJYZEFGJ-OAQYLSRUSA-N 2 1 466.630 2.747 50 0 JFAAMP Cc1cccc(N2CC[NH+](CCCNC(=O)CCc3nc(C4=CC[N@H+](C)CC4)no3)C[C@H]2C)c1 ZINC000033069176 524554198 /nfs/dbraw/zinc/55/41/98/524554198.db2.gz RMWOKIFJYZEFGJ-OAQYLSRUSA-N 2 1 466.630 2.747 50 0 JFAAMP Cc1cccc(N2CC[NH+](CCCNC(=O)CCc3nc(C4=CC[N@@H+](C)CC4)no3)C[C@H]2C)c1 ZINC000033069176 524554205 /nfs/dbraw/zinc/55/42/05/524554205.db2.gz RMWOKIFJYZEFGJ-OAQYLSRUSA-N 2 1 466.630 2.747 50 0 JFAAMP O=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009388085 555149572 /nfs/dbraw/zinc/14/95/72/555149572.db2.gz NWYMAYOQHWORJB-UHFFFAOYSA-N 2 1 478.593 2.847 50 0 JFAAMP c1cc(C[NH2+]CCN2CCCC2)n(-c2nnc(N3CC[NH+](Cc4ccccc4)CC3)s2)c1 ZINC000020576334 555831042 /nfs/dbraw/zinc/83/10/42/555831042.db2.gz AMGDZJNOUFPCEC-UHFFFAOYSA-N 2 1 451.644 2.836 50 0 JFAAMP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1cc(=O)n2c3ccccc3nc2s1 ZINC000033008873 569615917 /nfs/dbraw/zinc/61/59/17/569615917.db2.gz PASSODHHRKNUNU-UHFFFAOYSA-N 2 1 453.612 2.979 50 0 JFAAMP O=C(NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000089779532 569719834 /nfs/dbraw/zinc/71/98/34/569719834.db2.gz CKYWRGRMOANOGL-QFIPXVFZSA-N 2 1 483.579 2.724 50 0 JFAAMP Cn1c2c(C(=O)N3CCC([NH+]4CCCCC4)CC3)cnn2c(=O)c2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000096399361 130076890 /nfs/dbraw/zinc/07/68/90/130076890.db2.gz XTFJJCWMNDMQDS-UHFFFAOYSA-N 2 1 488.636 2.682 50 0 JFAAMP CC[N@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccncc2)C1 ZINC000014753022 521638185 /nfs/dbraw/zinc/63/81/85/521638185.db2.gz PZBCIZIIMINSBK-YZUZCNPQSA-N 2 1 467.589 2.898 50 0 JFAAMP CC[NH+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccncc2)C1 ZINC000014753022 521638189 /nfs/dbraw/zinc/63/81/89/521638189.db2.gz PZBCIZIIMINSBK-YZUZCNPQSA-N 2 1 467.589 2.898 50 0 JFAAMP CC[NH+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](Cc2ccncc2)C1 ZINC000014753022 521638191 /nfs/dbraw/zinc/63/81/91/521638191.db2.gz PZBCIZIIMINSBK-YZUZCNPQSA-N 2 1 467.589 2.898 50 0 JFAAMP CCn1nc(C(=O)N2CCC[N@@H+](C)CC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2 ZINC000014742755 523611004 /nfs/dbraw/zinc/61/10/04/523611004.db2.gz DZRLJZATHLEUCY-QHCPKHFHSA-N 2 1 479.669 2.876 50 0 JFAAMP CC[NH+](CC)CCNC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1 ZINC000020288191 555756810 /nfs/dbraw/zinc/75/68/10/555756810.db2.gz RTOVEKFWQRIVHN-NZQKXSOJSA-N 2 1 471.671 2.574 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC(C(=O)NCC[NH+]4CCC(C)CC4)CC3)n2)cc1OC ZINC000015726484 555965198 /nfs/dbraw/zinc/96/51/98/555965198.db2.gz UUTQOLSYYWSFPS-UHFFFAOYSA-N 2 1 471.602 2.814 50 0 JFAAMP CC[NH+](CC)CCNC(=O)C(=O)N[C@H](C)[C@@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023181150 556027668 /nfs/dbraw/zinc/02/76/68/556027668.db2.gz PFJUEFXXEAORDF-QPPBQGQZSA-N 2 1 485.698 2.570 50 0 JFAAMP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NC[C@H]3CCCO3)C[N@@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023352315 556048123 /nfs/dbraw/zinc/04/81/23/556048123.db2.gz FUHGNFJKHXHDCP-XSBVVTFOSA-N 2 1 464.654 2.821 50 0 JFAAMP CCN1CC[NH+](CCCNC(=O)c2cnn(-c3ccc(C)cc3C)c2C2CC[NH2+]CC2)CC1 ZINC000020941384 195255506 /nfs/dbraw/zinc/25/55/06/195255506.db2.gz IYUGGGXIQVULNI-UHFFFAOYSA-N 2 1 452.647 2.714 50 0 JFAAMP COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CC[N@H+](Cc1cccc(OC)c1)CC2 ZINC000012201415 521777440 /nfs/dbraw/zinc/77/74/40/521777440.db2.gz JZXGQHDURVRTMW-UHFFFAOYSA-N 2 1 469.582 2.567 50 0 JFAAMP COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CC[N@@H+](Cc1cccc(OC)c1)CC2 ZINC000012201415 521777447 /nfs/dbraw/zinc/77/74/47/521777447.db2.gz JZXGQHDURVRTMW-UHFFFAOYSA-N 2 1 469.582 2.567 50 0 JFAAMP O=C(NCCC[NH+]1CCOCC1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccncc2)C1 ZINC000014733292 527671488 /nfs/dbraw/zinc/67/14/88/527671488.db2.gz SHRRNHSTSBQCKQ-XZOQPEGZSA-N 2 1 470.589 2.576 50 0 JFAAMP O=C(NCCC[NH+]1CCOCC1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@H+](Cc2ccncc2)C1 ZINC000014733292 527671492 /nfs/dbraw/zinc/67/14/92/527671492.db2.gz SHRRNHSTSBQCKQ-XZOQPEGZSA-N 2 1 470.589 2.576 50 0 JFAAMP CC[N@@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000009226003 554998584 /nfs/dbraw/zinc/99/85/84/554998584.db2.gz GPQXBQKKXSQFKY-IBGZPJMESA-N 2 1 457.575 2.566 50 0 JFAAMP CC[N@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000009226003 554998585 /nfs/dbraw/zinc/99/85/85/554998585.db2.gz GPQXBQKKXSQFKY-IBGZPJMESA-N 2 1 457.575 2.566 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC(C(=O)NCC[N@@H+]4CCCC[C@H]4C)CC3)n2)cc1OC ZINC000015726440 555964701 /nfs/dbraw/zinc/96/47/01/555964701.db2.gz JXEZEBUVWKIZBZ-GOSISDBHSA-N 2 1 471.602 2.956 50 0 JFAAMP COc1ccc(-c2noc(C[NH+]3CCC(C(=O)NCC[N@H+]4CCCC[C@H]4C)CC3)n2)cc1OC ZINC000015726440 555964707 /nfs/dbraw/zinc/96/47/07/555964707.db2.gz JXEZEBUVWKIZBZ-GOSISDBHSA-N 2 1 471.602 2.956 50 0 JFAAMP CCn1c2c(C(=O)NCCC[NH+]3CCCCC3)cnn2c(=O)c2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000064835977 569636836 /nfs/dbraw/zinc/63/68/36/569636836.db2.gz FGSHVXKWWXVXAV-UHFFFAOYSA-N 2 1 476.625 2.680 50 0 JFAAMP Cc1c[nH]c2nc[nH+]c(N3CCC(C[NH3+])(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12 ZINC000142095785 569867519 /nfs/dbraw/zinc/86/75/19/569867519.db2.gz PWPNYABQEOGNNC-UHFFFAOYSA-N 2 1 451.531 2.511 50 0 in-vitro JFAAMP O=C(NCCC[NH+]1CCOCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](Cc2ccncc2)C1 ZINC000014754464 527671040 /nfs/dbraw/zinc/67/10/40/527671040.db2.gz JFDKRWMDSBFYFX-RPLLCQBOSA-N 2 1 492.664 2.926 50 0 JFAAMP O=C(NCCC[NH+]1CCOCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccncc2)C1 ZINC000014754464 527671043 /nfs/dbraw/zinc/67/10/43/527671043.db2.gz JFDKRWMDSBFYFX-RPLLCQBOSA-N 2 1 492.664 2.926 50 0 JFAAMP CC[NH+](CC)CCNC(=O)C(=O)N[C@@H](C)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1 ZINC000020288197 555757085 /nfs/dbraw/zinc/75/70/85/555757085.db2.gz RTOVEKFWQRIVHN-REWPJTCUSA-N 2 1 471.671 2.574 50 0 JFAAMP C[C@@H](NC(=O)C1CCOCC1)c1nnc2n1CC[N@@H+](Cc1ccc(C[NH+]3CCCCC3)s1)CC2 ZINC000011872046 555847477 /nfs/dbraw/zinc/84/74/77/555847477.db2.gz BSHGREKBRMYPCM-LJQANCHMSA-N 2 1 486.686 2.988 50 0 JFAAMP C[C@@H](NC(=O)C1CCOCC1)c1nnc2n1CC[N@H+](Cc1ccc(C[NH+]3CCCCC3)s1)CC2 ZINC000011872046 555847481 /nfs/dbraw/zinc/84/74/81/555847481.db2.gz BSHGREKBRMYPCM-LJQANCHMSA-N 2 1 486.686 2.988 50 0 JFAAMP C[N@H+]1CCC[C@H](C(=O)NCCc2nnc3n2CC[NH+](Cc2ccc(-c4ccco4)cc2)CC3)C1 ZINC000012132385 555912020 /nfs/dbraw/zinc/91/20/20/555912020.db2.gz UQDIKKAFGYDFSG-QFIPXVFZSA-N 2 1 462.598 2.597 50 0 JFAAMP C[NH+]1CCC[C@H](C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccc(-c4ccco4)cc2)CC3)C1 ZINC000012132385 555912024 /nfs/dbraw/zinc/91/20/24/555912024.db2.gz UQDIKKAFGYDFSG-QFIPXVFZSA-N 2 1 462.598 2.597 50 0 JFAAMP C[NH+]1CCC[C@H](C(=O)NCCc2nnc3n2CC[N@H+](Cc2ccc(-c4ccco4)cc2)CC3)C1 ZINC000012132385 555912028 /nfs/dbraw/zinc/91/20/28/555912028.db2.gz UQDIKKAFGYDFSG-QFIPXVFZSA-N 2 1 462.598 2.597 50 0 JFAAMP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NC[C@@H]3CCCO3)C[N@@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023352303 556048234 /nfs/dbraw/zinc/04/82/34/556048234.db2.gz FUHGNFJKHXHDCP-MVNQZMKCSA-N 2 1 464.654 2.821 50 0 JFAAMP C[C@H]1CCCC[N@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000035422045 569692488 /nfs/dbraw/zinc/69/24/88/569692488.db2.gz WTLHNXUMMDHEFL-SFHVURJKSA-N 2 1 454.537 2.844 50 0 JFAAMP