smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)CCNC(=O)N1CCC2(CCN(c3ccc(C(=[NH2+])NO)cc3)C2=O)CC1 ZINC000003947886 562939764 /nfs/dbraw/zinc/93/97/64/562939764.db2.gz WPRYUBZRUOJTTC-UHFFFAOYSA-N 1 0 431.493 1.472 1 0 IDAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CC(=O)N3CCc4ccccc4[C@@H]23)CC1 ZINC000013555139 562993010 /nfs/dbraw/zinc/99/30/10/562993010.db2.gz QRCXGXWDRYKEMU-IBTQTXRYSA-N 1 0 438.572 1.757 1 0 IDAFRO CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCOCCC[NH3+] ZINC000013557593 562993373 /nfs/dbraw/zinc/99/33/73/562993373.db2.gz YOQQIOOBCPPRML-NRFANRHFSA-N 1 0 437.581 1.888 1 0 IDAFRO Nc1nc(N2CC[N@@H+]3C[C@H](COc4ccccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585836 562995070 /nfs/dbraw/zinc/99/50/70/562995070.db2.gz XSSSZWNOKWNALH-CVEARBPZSA-N 1 0 447.503 1.736 1 0 IDAFRO CCCOC(=O)c1ccccc1N1CC[NH+](CCCN2CC(=O)N3CCC[C@H]3C2=O)CC1 ZINC000013861476 563012750 /nfs/dbraw/zinc/01/27/50/563012750.db2.gz HJZFENSTBGTUCJ-NRFANRHFSA-N 1 0 442.560 1.599 1 0 IDAFRO COC(=O)COc1ccc(CC[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1 ZINC000026829769 563037087 /nfs/dbraw/zinc/03/70/87/563037087.db2.gz VQPXWWJGBZIGAX-IBGZPJMESA-N 1 0 438.502 1.181 1 0 IDAFRO O=C(NC(=O)c1ccc(F)cc1)NC1CC[NH+](C[C@H](O)[C@H]2COc3ccccc3O2)CC1 ZINC000027984073 563048657 /nfs/dbraw/zinc/04/86/57/563048657.db2.gz MIMQUBLOLPQHPP-GHTZIAJQSA-N 1 0 443.475 1.930 1 0 IDAFRO C[NH+](C)CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028015307 563049874 /nfs/dbraw/zinc/04/98/74/563049874.db2.gz HPZRXBGOWQYGCF-UHFFFAOYSA-N 1 0 435.594 1.481 1 0 IDAFRO C[C@@H](C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1)[NH+](C)C ZINC000028087024 563050252 /nfs/dbraw/zinc/05/02/52/563050252.db2.gz QTZGKGSWZFDSDM-KRWDZBQOSA-N 1 0 449.621 1.869 1 0 IDAFRO CCCCNC(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)[NH3+] ZINC000028824987 563066139 /nfs/dbraw/zinc/06/61/39/563066139.db2.gz RDULDLLMMGAAME-GOSISDBHSA-N 1 0 445.568 1.481 1 0 IDAFRO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C[C@@H](O)C[C@H]([NH3+])CC(C)C)C(C)C ZINC000029231431 563076917 /nfs/dbraw/zinc/07/69/17/563076917.db2.gz RCZVWNRAXBXPPY-XAPVIXHLSA-N 1 0 449.592 1.542 1 0 IDAFRO COC[C@@H](C)NC(=O)COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1 ZINC000029471408 563080649 /nfs/dbraw/zinc/08/06/49/563080649.db2.gz RLNKOWRXHAHAHX-RTBURBONSA-N 1 0 432.517 1.625 1 0 IDAFRO CC(C)[NH2+]CCc1c2c(nc3ccccc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CCO ZINC000029480461 563081091 /nfs/dbraw/zinc/08/10/91/563081091.db2.gz WLAJMYFOKJSSCW-VWLOTQADSA-N 1 0 449.507 1.593 1 0 IDAFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](c4ccc([C@H](C)[NH3+])cc4)C3)[C@H](C)[C@H]12 ZINC000034014115 563085338 /nfs/dbraw/zinc/08/53/38/563085338.db2.gz UWTVDOKLFZCPQY-LPXLDUAGSA-N 1 0 431.558 1.996 1 0 IDAFRO COC(=O)CN1C(=O)N(C[C@@H](O)C[NH2+]C(C)C)C(c2ccccc2)(c2ccccc2)C1=O ZINC000038907750 563098537 /nfs/dbraw/zinc/09/85/37/563098537.db2.gz BZABMTOKEGYFMA-FQEVSTJZSA-N 1 0 439.512 1.726 1 0 IDAFRO Cc1ccc(-c2ccc(S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N3CC[C@@H]([NH3+])C3)cc2F)o1 ZINC000040919053 563112028 /nfs/dbraw/zinc/11/20/28/563112028.db2.gz AVJHHZKCFDWAHM-LBTNJELSSA-N 1 0 437.493 1.078 1 0 IDAFRO CS(=O)(=O)Nc1ccc(-c2cc(C(=O)N[C@H]3CCC[NH2+]C3)c(NC(N)=O)s2)cc1 ZINC000045498586 563134713 /nfs/dbraw/zinc/13/47/13/563134713.db2.gz OMNHSINPSCFSGB-ZDUSSCGKSA-N 1 0 437.547 1.759 1 0 IDAFRO C[NH+]1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3ccc(F)cc3)C[C@@H](CO)O2)CC1 ZINC000061905870 563148467 /nfs/dbraw/zinc/14/84/67/563148467.db2.gz DLJNGCVFDGKCPR-RBUKOAKNSA-N 1 0 441.511 1.109 3 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nccc2ccccc21)C(C)C ZINC000064512138 563154093 /nfs/dbraw/zinc/15/40/93/563154093.db2.gz UQGNXMYJQXQLFG-SNRMKQJTSA-N 1 0 425.533 1.913 1 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1cccc2ccccc21)[C@@H](C)O)C(C)C ZINC000064715119 563156650 /nfs/dbraw/zinc/15/66/50/563156650.db2.gz LBSZRYRYTDUODV-VZJWBNGJSA-N 1 0 428.533 1.393 1 0 IDAFRO Nc1nc2c(ncn2COCCOC(=O)c2cccc(C[NH+]3CCCCC3)c2)c(=O)[nH]1 ZINC000072177112 563165950 /nfs/dbraw/zinc/16/59/50/563165950.db2.gz XEELMGDNTYTFSI-UHFFFAOYSA-N 1 0 426.477 1.519 1 0 IDAFRO O=C(Nc1cccc(I)c1)c1cncc(N2C[C@H]3C[NH2+]C[C@H]3C2)n1 ZINC000073169202 563169763 /nfs/dbraw/zinc/16/97/63/563169763.db2.gz DHBQGQVNWWGSBS-TXEJJXNPSA-N 1 0 435.269 1.989 1 0 IDAFRO C[NH+]1CCN(c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)CC1 ZINC000095577364 563186263 /nfs/dbraw/zinc/18/62/63/563186263.db2.gz WWIORRXZBVZYMW-UHFFFAOYSA-N 1 0 425.518 1.681 1 0 IDAFRO NC(=O)[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc32)CC1)c1ccc(Cl)cc1 ZINC000095583504 563188331 /nfs/dbraw/zinc/18/83/31/563188331.db2.gz CAIYLCVURWLDCG-OAHLLOKOSA-N 1 0 427.896 1.252 1 0 IDAFRO COCCOc1nc(N)c2[nH]c(=O)c(=O)n(Cc3cccc(C[NH+]4CCCC4)c3)c2n1 ZINC000096932456 563198920 /nfs/dbraw/zinc/19/89/20/563198920.db2.gz INQOBFHIRRTASU-UHFFFAOYSA-N 1 0 426.477 1.144 1 0 IDAFRO COC(=O)[C@@H]1CCC[N@@H+]1C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 ZINC000011790835 132340051 /nfs/dbraw/zinc/34/00/51/132340051.db2.gz PQVYQIZEQJZQHQ-QFIPXVFZSA-N 1 0 444.576 1.355 1 0 IDAFRO NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2cccc(C[NH3+])c2)cc1 ZINC000013487242 562989360 /nfs/dbraw/zinc/98/93/60/562989360.db2.gz MZXKQJSAWMHEEA-UHFFFAOYSA-N 1 0 449.496 1.688 1 0 IDAFRO NC(=[NH2+])c1ccc(CCC(=O)[O-])c(OCCNC(=O)C2CCN(c3cc[nH+]cc3)CC2)c1 ZINC000013518285 562991148 /nfs/dbraw/zinc/99/11/48/562991148.db2.gz DGVKKEJKOXZCER-UHFFFAOYSA-N 1 0 439.516 1.794 1 0 IDAFRO C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])C(=O)N1CCCC1 ZINC000014948456 563015587 /nfs/dbraw/zinc/01/55/87/563015587.db2.gz BNMQXARXSAHNCZ-HZMBPMFUSA-N 1 0 427.914 1.815 1 0 IDAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3ncc(C(N)=O)[nH]3)cc2)cc1OC ZINC000026018623 563028548 /nfs/dbraw/zinc/02/85/48/563028548.db2.gz YVKCFYLIBBWRFL-QGZVFWFLSA-N 1 0 440.500 1.765 1 0 IDAFRO C[NH+](C)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O ZINC000026267412 563030365 /nfs/dbraw/zinc/03/03/65/563030365.db2.gz DUCKBKPGQGRFPF-JZWVFAODSA-N 1 0 449.555 1.775 1 0 IDAFRO COCCc1ccc(OC[C@@H](O)C[NH2+]CCNC(=O)c2ccc(-n3ccnc3)cc2)cc1 ZINC000026734174 563036019 /nfs/dbraw/zinc/03/60/19/563036019.db2.gz UNEPTPUBKUXFLT-QFIPXVFZSA-N 1 0 438.528 1.821 1 0 IDAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1C[NH2+]CCN(C)C ZINC000026742206 563036211 /nfs/dbraw/zinc/03/62/11/563036211.db2.gz IONYPFSNQAPICE-VWLOTQADSA-N 1 0 448.523 1.731 1 0 IDAFRO NC(=O)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)CC1 ZINC000026832209 563037211 /nfs/dbraw/zinc/03/72/11/563037211.db2.gz BTAWZPFCSIBHAT-NRFANRHFSA-N 1 0 428.533 1.919 1 0 IDAFRO O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000027549507 563043468 /nfs/dbraw/zinc/04/34/68/563043468.db2.gz APUJAMNCEPFXAJ-UHFFFAOYSA-N 1 0 432.521 1.970 1 0 IDAFRO O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000027553596 563043537 /nfs/dbraw/zinc/04/35/37/563043537.db2.gz HRBSTVAYGCNCJB-UHFFFAOYSA-N 1 0 432.521 1.970 1 0 IDAFRO Cc1ccc(S(=O)(=O)N[C@H](Cc2cccc(C(N)[NH3+])c2)C(=O)N2CCCCC2)cc1 ZINC000027634762 563044907 /nfs/dbraw/zinc/04/49/07/563044907.db2.gz UHXFBNSWVMZPBK-HXUWFJFHSA-N 1 0 430.574 1.813 1 0 IDAFRO Cn1c2ncn(CCN3CC[NH+](CCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027712971 563045635 /nfs/dbraw/zinc/04/56/35/563045635.db2.gz BFUADCHJHWEIRI-UHFFFAOYSA-N 1 0 442.589 1.234 1 0 IDAFRO CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028086109 563050210 /nfs/dbraw/zinc/05/02/10/563050210.db2.gz MZYHOAKRVLWZGR-YYWHXJBOSA-N 1 0 425.529 1.945 1 0 IDAFRO C[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(C2CCCCC2)c3=O)CC1 ZINC000028641915 563060334 /nfs/dbraw/zinc/06/03/34/563060334.db2.gz GQJFMIGADMONOU-UHFFFAOYSA-N 1 0 427.549 1.562 1 0 IDAFRO CN1CC[NH+](CCCCC(=O)N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)CC1 ZINC000028646724 563060775 /nfs/dbraw/zinc/06/07/75/563060775.db2.gz QWFVKEPVSVNZMJ-UHFFFAOYSA-N 1 0 436.000 1.840 1 0 IDAFRO NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(=O)(=O)NNCC[NH3+])cc2)c1N ZINC000028703886 563061754 /nfs/dbraw/zinc/06/17/54/563061754.db2.gz NNJUNDLQIUBFIU-UHFFFAOYSA-N 1 0 425.514 1.443 1 0 IDAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(=O)[nH]4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950326 563069520 /nfs/dbraw/zinc/06/95/20/563069520.db2.gz BNGQXABJFRJMKO-SFHLNBCPSA-N 1 0 436.556 1.767 1 0 IDAFRO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C[C@@H](O)C[C@@H]([NH3+])CC(C)C)C(C)C ZINC000029231418 563076931 /nfs/dbraw/zinc/07/69/31/563076931.db2.gz RCZVWNRAXBXPPY-ITTUMRLJSA-N 1 0 449.592 1.542 1 0 IDAFRO COCCCNC(=O)COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000029469837 563080630 /nfs/dbraw/zinc/08/06/30/563080630.db2.gz CDJPHXFGQINKJL-IBGZPJMESA-N 1 0 432.517 1.626 1 0 IDAFRO CCCn1c2[nH]c([C@H]3CCC[C@@H]3C(=O)N(C)CC[NH+](C)C)nc2c(=O)n(CCC)c1=O ZINC000029560542 563082273 /nfs/dbraw/zinc/08/22/73/563082273.db2.gz AMDKNJXHYHSSLT-HOTGVXAUSA-N 1 0 432.569 1.610 1 0 IDAFRO COc1cc2c(cc1OC(=O)C[C@H](C)O)[C@H]1[C@H]3C(=C[C@H](OC(C)=O)[C@@H]1OC2=O)CC[N@H+]3C ZINC000033913552 563084963 /nfs/dbraw/zinc/08/49/63/563084963.db2.gz FBWQZJWDTGIERI-CUNPTNSQSA-N 1 0 445.468 1.570 1 0 IDAFRO [NH3+]CCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1 ZINC000034840685 563088147 /nfs/dbraw/zinc/08/81/47/563088147.db2.gz TWDABHIMTXVQHI-UHFFFAOYSA-N 1 0 425.518 1.869 1 0 in-vitro IDAFRO CC(C)(C)[NH2+]C[C@H](O)COc1ccc(I)c2c1C[C@H](O)[C@H](O)C2 ZINC000038907253 563098542 /nfs/dbraw/zinc/09/85/42/563098542.db2.gz IFXJJIJUWOQAGG-VQISRLSMSA-N 1 0 435.302 1.239 1 0 IDAFRO CCc1nn(CCOCC(F)(F)F)c2c1nc(NCC[NH3+])nc2Nc1ccncn1 ZINC000035861064 563090178 /nfs/dbraw/zinc/09/01/78/563090178.db2.gz UEVIFNWBXVHDGP-UHFFFAOYSA-N 1 0 425.419 1.872 1 0 IDAFRO CC(C)=CCn1c(O[C@H]2CC[NH2+]C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000035935734 563090482 /nfs/dbraw/zinc/09/04/82/563090482.db2.gz DCHXUYKURCFYFH-KRWDZBQOSA-N 1 0 437.500 1.487 1 0 IDAFRO CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)NCCCCC[NH3+] ZINC000036378352 563093617 /nfs/dbraw/zinc/09/36/17/563093617.db2.gz VHPNXWCIKOSBQG-KRWDZBQOSA-N 1 0 443.548 1.951 3 0 IDAFRO C[C@@H](O)Cc1cn(CC(=O)NCCCCCCCCCCC(=O)N2CC[NH2+]CC2)nn1 ZINC000036386735 563094550 /nfs/dbraw/zinc/09/45/50/563094550.db2.gz YEWVLFGJUPCCIS-LJQANCHMSA-N 1 0 436.601 1.260 3 0 IDAFRO O=C(NC[C@H](NC[C@H]1[NH2+]C[C@H](O)[C@@H]1O)c1ccccc1)c1cccc(Br)c1 ZINC000038309508 563097356 /nfs/dbraw/zinc/09/73/56/563097356.db2.gz SKFWLOWKPLIHHW-ZSYWTGECSA-N 1 0 434.334 1.203 1 0 IDAFRO Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCC([NH3+])CC2)cc1 ZINC000040394606 563100480 /nfs/dbraw/zinc/10/04/80/563100480.db2.gz VPQFDCZJRDVLPQ-UHFFFAOYSA-N 1 0 431.440 1.803 1 0 IDAFRO Cc1ccc(-c2ccc(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)N3CC[C@@H]([NH3+])C3)cc2F)o1 ZINC000040919054 563112015 /nfs/dbraw/zinc/11/20/15/563112015.db2.gz AVJHHZKCFDWAHM-GLJUWKHASA-N 1 0 437.493 1.078 1 0 IDAFRO COc1cc2nc(N3CCN(C(=O)[C@H]4Cc5ccccc5C[NH2+]4)CC3)nc(N)c2cc1OC ZINC000043010187 563116440 /nfs/dbraw/zinc/11/64/40/563116440.db2.gz PQFALYYWIDGKOI-LJQANCHMSA-N 1 0 448.527 1.592 1 0 IDAFRO COc1cc2nc(N3CCN(C(=O)[C@@H]4Cc5ccccc5C[NH2+]4)CC3)nc(N)c2cc1OC ZINC000043010184 563116455 /nfs/dbraw/zinc/11/64/55/563116455.db2.gz PQFALYYWIDGKOI-IBGZPJMESA-N 1 0 448.527 1.592 1 0 IDAFRO [NH3+][C@@H](CC(=O)N1CCC[C@H]1c1nc(N2CCOCC2)no1)Cc1cc(F)c(F)cc1F ZINC000045317737 563130043 /nfs/dbraw/zinc/13/00/43/563130043.db2.gz BMEZKLJURVSDDT-DYVFJYSZSA-N 1 0 439.438 1.947 1 0 IDAFRO FCCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CC[NH2+]CC2)o1 ZINC000045494997 563134364 /nfs/dbraw/zinc/13/43/64/563134364.db2.gz OVUSRUDDZNNLEX-UHFFFAOYSA-N 1 0 441.515 1.753 1 0 IDAFRO CS(=O)(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCC[N@@H+](C2CCC2)CC1 ZINC000049784522 563139693 /nfs/dbraw/zinc/13/96/93/563139693.db2.gz KWQYFYUCSMMMCY-VQTJNVASSA-N 1 0 439.553 1.694 1 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ncccc21)C(C)C ZINC000059201480 563146366 /nfs/dbraw/zinc/14/63/66/563146366.db2.gz PUQVAXDZGUENDK-YSSFQJQWSA-N 1 0 425.533 1.913 1 0 IDAFRO COc1ccc([C@H]2[NH2+][C@]3(CCCN(Cc4cccn4C)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000061921212 563149130 /nfs/dbraw/zinc/14/91/30/563149130.db2.gz KKZKTFHCDUCUSD-DBYOASNMSA-N 1 0 436.512 1.470 3 0 IDAFRO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccccc2)OCc2cnnn2CCCC1=O ZINC000061946374 563151244 /nfs/dbraw/zinc/15/12/44/563151244.db2.gz AYVSZOBZIZEFEA-KNKQGSTJSA-N 1 0 429.565 1.935 3 0 IDAFRO O=C(CCNS(=O)(=O)c1ccc2nsnc2c1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000061959480 563152004 /nfs/dbraw/zinc/15/20/04/563152004.db2.gz BLDXPGPBSPQNCL-UHFFFAOYSA-N 1 0 432.531 1.104 3 0 IDAFRO [NH3+][C@@H](CC(=O)N1CCN2C(=O)N(c3ccccn3)C[C@H]2C1)Cc1cc(F)c(F)cc1F ZINC000064437038 563153034 /nfs/dbraw/zinc/15/30/34/563153034.db2.gz ACCVGEYDSCPIAD-HUUCEWRRSA-N 1 0 433.434 1.912 1 0 IDAFRO 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425.514 1.230 1 0 IDAFRO COc1ccc2nccc(N3CC[C@H]([NH2+]CCNCc4cc5c(cn4)OCCO5)C3)c2n1 ZINC000045302740 563129619 /nfs/dbraw/zinc/12/96/19/563129619.db2.gz RNYXCUVREHDUPX-INIZCTEOSA-N 1 0 436.516 1.763 1 0 IDAFRO C[NH2+]C1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c(C)c4C)ccc3F)CC2)CC1 ZINC000045368481 563133218 /nfs/dbraw/zinc/13/32/18/563133218.db2.gz WZMSGQTWOHGSMQ-UHFFFAOYSA-N 1 0 441.507 1.153 1 0 IDAFRO [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2ccc(F)c(F)c2)C1=O ZINC000058548082 563144358 /nfs/dbraw/zinc/14/43/58/563144358.db2.gz XBRDFIWPISFORX-ROUUACIJSA-N 1 0 444.438 1.107 1 0 IDAFRO [NH3+]CC(=O)NCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1 ZINC000058591881 563145509 /nfs/dbraw/zinc/14/55/09/563145509.db2.gz BSHQGACATZYJOG-UHFFFAOYSA-N 1 0 449.511 1.043 1 0 IDAFRO Nc1ccn([C@@H]2O[C@H](C[NH2+]Cc3cccc4c5ccccc5sc43)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000061922377 563149375 /nfs/dbraw/zinc/14/93/75/563149375.db2.gz SAXWHOJTZUKXRB-OBZYLPMUSA-N 1 0 438.509 1.602 3 0 IDAFRO 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/nfs/dbraw/zinc/10/69/91/563106991.db2.gz DMUHMLRTLZPLJQ-YDZRNGNQSA-N 1 0 435.318 1.630 1 0 IDAFRO c1cc(CCNc2ncc(-c3nnc(CN4CC[NH2+]CC4)o3)c(NC3CCC3)n2)ccn1 ZINC000042887513 563115900 /nfs/dbraw/zinc/11/59/00/563115900.db2.gz AISGRFLMHDCTLZ-UHFFFAOYSA-N 1 0 435.536 1.946 1 0 IDAFRO COc1cc(Cc2cnc(N)nc2N)cc(OCCCC[C@@H]2NC(=O)NC2=O)c1OC ZINC000045187545 563122919 /nfs/dbraw/zinc/12/29/19/563122919.db2.gz FVPSYMRQKLCTHJ-ZDUSSCGKSA-N 1 0 430.465 1.006 1 0 IDAFRO Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CC[NH2+]4)CC3)c2)n[nH]c1=O ZINC000045336152 563131529 /nfs/dbraw/zinc/13/15/29/563131529.db2.gz DSDZABPPHWDVRD-HSZRJFAPSA-N 1 0 441.507 1.153 1 0 IDAFRO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccccc2)OCc2cnnn2CCCC1=O ZINC000061946345 563151258 /nfs/dbraw/zinc/15/12/58/563151258.db2.gz AYVSZOBZIZEFEA-CNNODRBYSA-N 1 0 429.565 1.935 3 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2n1)C(C)C ZINC000064597032 563156550 /nfs/dbraw/zinc/15/65/50/563156550.db2.gz VKIHMDKFRXFTPD-QSFXBCCZSA-N 1 0 425.533 1.913 1 0 IDAFRO O=C(CCNS(=O)(=O)c1cccc2scnc21)N1CCN(c2cc[nH+]cc2)CC1 ZINC000082158468 563173981 /nfs/dbraw/zinc/17/39/81/563173981.db2.gz NEKIWFCZAINNKD-UHFFFAOYSA-N 1 0 431.543 1.709 1 0 IDAFRO Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1ccccc1)COC/C=C/CCNC2=O ZINC000084757840 563179520 /nfs/dbraw/zinc/17/95/20/563179520.db2.gz PEFONUZATYCZEN-WFKPWQGXSA-N 1 0 437.540 1.950 1 0 IDAFRO Cc1cc(N2CCN([C@@H]3C[NH2+][C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2F)n1 ZINC000095561193 563182345 /nfs/dbraw/zinc/18/23/45/563182345.db2.gz BNLCXVRYPIGTBM-HKUYNNGSSA-N 1 0 444.580 1.705 1 0 IDAFRO O=C(Cc1ccccc1O)NCCCNCC[NH2+]CCCNC(=O)Cc1ccccc1O ZINC000095596293 563191535 /nfs/dbraw/zinc/19/15/35/563191535.db2.gz OHUYBUZSRKTHHM-UHFFFAOYSA-N 1 0 442.560 1.075 1 0 IDAFRO CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N1Cc1ccc(F)cc1 ZINC000095604630 563193799 /nfs/dbraw/zinc/19/37/99/563193799.db2.gz NXLMSUFNOJHBMA-SFHVURJKSA-N 1 0 432.540 1.994 3 0 IDAFRO O=C1CN(CCCC[NH+]2CCN(c3cccc4c3COC=CO4)CC2)C(=O)[C@@H]2CCCN12 ZINC000095607680 563194128 /nfs/dbraw/zinc/19/41/28/563194128.db2.gz OLUSTZZUPLOXMW-NRFANRHFSA-N 1 0 440.544 1.802 1 0 IDAFRO COc1ccc(-c2noc(N3CCC[C@@H](C(=O)NCCCN4CC[NH+](C)CC4)C3)n2)cc1 ZINC000020924060 523298454 /nfs/dbraw/zinc/29/84/54/523298454.db2.gz CHFWGXXXFKGIBC-LJQANCHMSA-N 1 0 442.564 1.715 1 0 IDAFRO Cn1c2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3Br)c2c(=O)n(C)c1=O ZINC000003839215 560190084 /nfs/dbraw/zinc/19/00/84/560190084.db2.gz CADOMWLQFMIXFQ-CYBMUJFWSA-N 1 0 447.337 1.172 1 0 in-vitro IDAFRO COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3[NH3+])n3cnnc3c2C(N)=O)cc(OC)c1 ZINC000003987623 562940425 /nfs/dbraw/zinc/94/04/25/562940425.db2.gz JMJSTGZRLYHCCI-CABCVRRESA-N 1 0 426.481 1.666 1 0 IDAFRO COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OCc1ccccc1 ZINC000005957689 562945564 /nfs/dbraw/zinc/94/55/64/562945564.db2.gz UIESYHDNHVGZRB-DLBZAZTESA-N 1 0 435.525 1.249 1 0 IDAFRO OCCNc1nc2c(nc1NCc1ccccc1)nc(N1CC[NH2+]CC1)nc2N1CCCC1 ZINC000006041267 562946095 /nfs/dbraw/zinc/94/60/95/562946095.db2.gz PPEZZSQRYRYFMC-UHFFFAOYSA-N 1 0 449.563 1.446 1 0 IDAFRO [NH3+]CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CN1c2ccccc2SCCC1=O ZINC000013470203 562987695 /nfs/dbraw/zinc/98/76/95/562987695.db2.gz BNKGWGRKYCWCNR-KRWDZBQOSA-N 1 0 426.542 1.318 1 0 IDAFRO NC(=[NH2+])N1CCC(OCC[C@H]2CCCCN2C(=O)[C@H](CC(=O)[O-])[NH2+]C2CCCC2)CC1 ZINC000013473945 562988583 /nfs/dbraw/zinc/98/85/83/562988583.db2.gz FOTULSFTUPGWSA-MJGOQNOKSA-N 1 0 437.585 1.508 1 0 IDAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+]([C@@H](C)Cn2nnn(CC)c2=O)CC1 ZINC000026377239 563031151 /nfs/dbraw/zinc/03/11/51/563031151.db2.gz BKHYJILOADVNME-SFHVURJKSA-N 1 0 430.553 1.772 1 0 IDAFRO COC(=O)COc1ccc(CC[NH2+]C[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1 ZINC000026829764 563037155 /nfs/dbraw/zinc/03/71/55/563037155.db2.gz VQPXWWJGBZIGAX-LJQANCHMSA-N 1 0 438.502 1.181 1 0 IDAFRO COc1ccccc1OC[C@@H](O)C[NH2+]CC(=O)Nc1ccc(C2=NNC(=O)C[C@@H]2C)cc1 ZINC000027104395 563039792 /nfs/dbraw/zinc/03/97/92/563039792.db2.gz LXDCNDLUKHSICP-YJBOKZPZSA-N 1 0 440.500 1.523 1 0 IDAFRO C[C@H](CN1CCC(NC(=O)c2ccccc2)CC1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1 ZINC000027744601 563046563 /nfs/dbraw/zinc/04/65/63/563046563.db2.gz FODZPYTWMJOXDL-OPAMFIHVSA-N 1 0 440.544 1.397 1 0 IDAFRO O=C(NC(=O)c1ccccc1)NC1CC[NH+](C[C@H](O)[C@H]2COc3ccccc3O2)CC1 ZINC000027985953 563048891 /nfs/dbraw/zinc/04/88/91/563048891.db2.gz PQAATWANOQMFFD-GHTZIAJQSA-N 1 0 425.485 1.791 1 0 IDAFRO Cn1c2cc(-c3ccc(OCC(=O)Nc4ccc(CC[NH3+])cc4)cc3)[nH]c2c(=O)n(C)c1=O ZINC000028566501 563058260 /nfs/dbraw/zinc/05/82/60/563058260.db2.gz LHMQNWPJSIWFLP-UHFFFAOYSA-N 1 0 447.495 1.751 1 0 IDAFRO NC(=[NH2+])NCCC[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N1CCCCC1 ZINC000028644091 563060638 /nfs/dbraw/zinc/06/06/38/563060638.db2.gz IWFXKISHNGHBPY-SFHVURJKSA-N 1 0 431.562 1.762 1 0 IDAFRO Nc1nc2c(ncn2CC[NH+]2CCN(c3nccs3)CC2)c2nc(-c3ccco3)nn21 ZINC000028877545 563067599 /nfs/dbraw/zinc/06/75/99/563067599.db2.gz HMJRGPIJKOXUBT-UHFFFAOYSA-N 1 0 436.505 1.595 1 0 IDAFRO Nc1nc2c(ncn2CC[NH+]2CCN(c3ncc(F)cn3)CC2)c2nc(-c3ccco3)nn21 ZINC000028877541 563067617 /nfs/dbraw/zinc/06/76/17/563067617.db2.gz PVKNTWSESSTNDD-UHFFFAOYSA-N 1 0 449.454 1.068 1 0 IDAFRO C[C@@H]1C[C@H]1CNc1cc(C(=O)N[C@H](C[NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)n1 ZINC000028953543 563070003 /nfs/dbraw/zinc/07/00/03/563070003.db2.gz YVDYUARNOWTGPV-MNEFBYGVSA-N 1 0 445.589 1.845 1 0 IDAFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)CNC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000029414192 563080052 /nfs/dbraw/zinc/08/00/52/563080052.db2.gz AGYSNVXNSYIFAY-RTWAWAEBSA-N 1 0 440.544 1.020 1 0 IDAFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(C)(C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000029462233 563080254 /nfs/dbraw/zinc/08/02/54/563080254.db2.gz RHJLFEXXEGOUHX-SFTDATJTSA-N 1 0 440.544 1.020 1 0 IDAFRO COC(=O)c1ccccc1OC[C@@H](O)C[NH2+]C(C)(C)CNS(=O)(=O)c1ccccc1 ZINC000034139518 563085664 /nfs/dbraw/zinc/08/56/64/563085664.db2.gz UVHFNHDRKVVDPE-INIZCTEOSA-N 1 0 436.530 1.560 1 0 IDAFRO CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)NC1CC[NH2+]CC1 ZINC000036378351 563093569 /nfs/dbraw/zinc/09/35/69/563093569.db2.gz WPIPDZMBFQYKLO-KRWDZBQOSA-N 1 0 441.532 1.574 3 0 IDAFRO CC(C)=CCn1c(OCC(C)(C)[NH3+])nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000038254149 563097236 /nfs/dbraw/zinc/09/72/36/563097236.db2.gz LPTQTWNSEKEVMN-UHFFFAOYSA-N 1 0 439.516 1.862 1 0 IDAFRO COc1cc(Nc2nc(N[C@@H]3CCCC[C@H]3[NH3+])n3ncnc3c2C(N)=O)cc(OC)c1 ZINC000040394507 563100456 /nfs/dbraw/zinc/10/04/56/563100456.db2.gz RVIMFNLCTIXVKN-HUUCEWRRSA-N 1 0 426.481 1.666 1 0 IDAFRO C/C=C/c1ccc(OCC(=O)NC[C@@H](O)CNC(=O)C2=CC(C)(C)[NH2+]C2(C)C)c(OC)c1 ZINC000040503718 563104126 /nfs/dbraw/zinc/10/41/26/563104126.db2.gz IGVDCSXEGLPNDV-IWAYRVGRSA-N 1 0 445.560 1.787 1 0 IDAFRO Cc1ccc(-c2ccc(S(=O)(=O)N3CC[C@H](O)[C@H]3C(=O)N3CC[C@@H]([NH3+])C3)cc2F)o1 ZINC000040936275 563112810 /nfs/dbraw/zinc/11/28/10/563112810.db2.gz MSXXQFVXSSOQBD-FMEYXAORSA-N 1 0 437.493 1.078 1 0 IDAFRO CC(=O)N[C@H]1CSc2ccccc2N(CCC(=O)NCc2ccc(C(N)=[NH2+])cc2)C1=O ZINC000043015089 563116886 /nfs/dbraw/zinc/11/68/86/563116886.db2.gz WJXOWOUXVFOYQG-KRWDZBQOSA-N 1 0 439.541 1.621 1 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)C ZINC000059201451 563146359 /nfs/dbraw/zinc/14/63/59/563146359.db2.gz POKZVJVCUGVHME-FIRPJDEBSA-N 1 0 428.577 1.920 1 0 IDAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])CN(C(C)C)S(=O)(=O)c1ccc(OC)cc1 ZINC000062188952 563152092 /nfs/dbraw/zinc/15/20/92/563152092.db2.gz GGIQKEHIZONYJO-UXPWSPDFSA-N 1 0 443.610 1.725 1 0 IDAFRO COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)C[N@H+](Cc2nc(N3CCOCC3)oc2C)C1 ZINC000071341597 563162665 /nfs/dbraw/zinc/16/26/65/563162665.db2.gz KOTMCBWMCHYLBT-GBESFXJTSA-N 1 0 436.553 1.199 1 0 IDAFRO O=C(C1CN(S(=O)(=O)c2cccc(F)c2)C1)N1C[C@@H]2CN(c3cc[nH+]cc3)C[C@H]2C1 ZINC000084671712 563175364 /nfs/dbraw/zinc/17/53/64/563175364.db2.gz RXPJVTBLSXCOKJ-HOTGVXAUSA-N 1 0 430.505 1.436 1 0 IDAFRO O=C(C1CN(S(=O)(=O)c2cccnc2Cl)C1)N1C[C@@H]2CN(c3cc[nH+]cc3)C[C@H]2C1 ZINC000084671715 563175367 /nfs/dbraw/zinc/17/53/67/563175367.db2.gz RRSOPWASYVJQPK-GJZGRUSLSA-N 1 0 447.948 1.345 1 0 IDAFRO O=C(C1CN(S(=O)(=O)c2cccc(F)c2)C1)N1C[C@H]2CN(c3cc[nH+]cc3)C[C@H]2C1 ZINC000084671710 563175369 /nfs/dbraw/zinc/17/53/69/563175369.db2.gz RXPJVTBLSXCOKJ-IYBDPMFKSA-N 1 0 430.505 1.436 1 0 IDAFRO COC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CSCCOC(=O)c1cccc(-c2ccccc2)c1 ZINC000084756699 563179282 /nfs/dbraw/zinc/17/92/82/563179282.db2.gz GFTGTZWGORSIFY-OALUTQOASA-N 1 0 446.525 1.221 1 0 IDAFRO O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)c1ccnnc1 ZINC000095575164 563185522 /nfs/dbraw/zinc/18/55/22/563185522.db2.gz UVRCIWIYURYENI-SZSHLTAVSA-N 1 0 448.523 1.545 1 0 IDAFRO COc1cc(CC(=O)NCCC[NH2+]CCNC(=O)Cc2ccc(O)c(OC)c2)ccc1O ZINC000095594406 563191027 /nfs/dbraw/zinc/19/10/27/563191027.db2.gz JMGCLFIGRPUICN-UHFFFAOYSA-N 1 0 445.516 1.112 1 0 IDAFRO CCCCNc1nc2c([nH]c(=O)n2Cc2ccc(N3CC[C@@H]([NH+](C)C)C3)nc2)c(N)n1 ZINC000095597607 563191900 /nfs/dbraw/zinc/19/19/00/563191900.db2.gz CBHXWFSOBALHGF-OAHLLOKOSA-N 1 0 425.541 1.497 1 0 IDAFRO CC[N@@H+]1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2OC(C)=O ZINC000095909267 291321470 /nfs/dbraw/zinc/32/14/70/291321470.db2.gz NETXKASDOZAODV-FBEBZCEISA-N 1 0 449.588 1.590 1 0 biogenic,in-vitro IDAFRO CC[C@@]1(O)CC[C@H]2CC=C3O/C(=C4\OC(=O)C(CO)=C4OC)[C@@H](CO)[C@@H]3[C@@H]3CCC[C@@H]1[N@H+]23 ZINC000085532432 291321552 /nfs/dbraw/zinc/32/15/52/291321552.db2.gz KLQDTLMSEREXIR-JZOAZLHKSA-N 1 0 447.528 1.717 1 0 biogenic,in-vitro IDAFRO COc1cc2c(cc1OC(=O)C[C@H](C)O)[C@@H]1[C@H]3C(=C[C@H](OC(C)=O)[C@@H]1OC2=O)CC[N@H+]3C ZINC000001622331 562923235 /nfs/dbraw/zinc/92/32/35/562923235.db2.gz FBWQZJWDTGIERI-WFARRKFPSA-N 1 0 445.468 1.570 1 0 IDAFRO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C[N@@H+]2CC[C@@H](O)C2)C1 ZINC000003783356 562937831 /nfs/dbraw/zinc/93/78/31/562937831.db2.gz LHUIHXOQXLITOP-HUUCEWRRSA-N 1 0 430.332 1.882 1 0 IDAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1 ZINC000012355101 562981381 /nfs/dbraw/zinc/98/13/81/562981381.db2.gz GTGQWRBUKGBBTL-HNNXBMFYSA-N 1 0 445.526 1.767 1 0 IDAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]CCO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013473829 562988517 /nfs/dbraw/zinc/98/85/17/562988517.db2.gz PSHSNKMMQCXDEU-MYDCNYLUSA-N 1 0 443.452 1.696 1 0 IDAFRO COc1ccc(S(=O)(=O)N2CCC([NH2+]C[C@H](O)COc3ccc(O)cc3)CC2)cc1 ZINC000013534433 562992253 /nfs/dbraw/zinc/99/22/53/562992253.db2.gz FAGYXUDVGKSFIX-SFHVURJKSA-N 1 0 436.530 1.583 1 0 IDAFRO Nc1nc(N2CC[N@@H+]3C[C@@H](CNc4ncccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585873 562995123 /nfs/dbraw/zinc/99/51/23/562995123.db2.gz PZYXMUMPLDRAAD-CABCVRRESA-N 1 0 447.507 1.164 1 0 IDAFRO C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 ZINC000014948487 563015546 /nfs/dbraw/zinc/01/55/46/563015546.db2.gz IAGPOWLWJPTTOM-BHDSKKPTSA-N 1 0 430.889 1.795 1 0 IDAFRO CC[C@@H](C(=O)NCCCN1CC[NH+](CC)CC1)n1nc(C)n2c3ccoc3cc2c1=O ZINC000020416828 563024821 /nfs/dbraw/zinc/02/48/21/563024821.db2.gz YQUZIFRPVVDVDO-KRWDZBQOSA-N 1 0 428.537 1.646 3 0 IDAFRO COC(=O)C[C@H](C(=O)[O-])[NH+]1CCC(Nc2nc(-c3ccc(C(N)=[NH2+])cc3)cs2)CC1 ZINC000027080789 563039119 /nfs/dbraw/zinc/03/91/19/563039119.db2.gz OZAJBBZJZBUQOI-MRXNPFEDSA-N 1 0 431.518 1.987 1 0 IDAFRO COc1ccc(S(=O)(=O)N2CCc3c(OC)ccc(OC)c3C2)cc1N1CC[NH2+]CC1 ZINC000027649462 563045158 /nfs/dbraw/zinc/04/51/58/563045158.db2.gz MPGFDYQJKBKVLD-UHFFFAOYSA-N 1 0 447.557 1.869 1 0 IDAFRO NC(=[NH2+])c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)cc1 ZINC000027853971 563047357 /nfs/dbraw/zinc/04/73/57/563047357.db2.gz XJDVJJDJQXRAOB-FQEVSTJZSA-N 1 0 442.541 1.442 1 0 IDAFRO O=C(NC(=O)c1ccc(F)cc1)NC1CC[NH+](C[C@H](O)[C@@H]2COc3ccccc3O2)CC1 ZINC000027984062 563048665 /nfs/dbraw/zinc/04/86/65/563048665.db2.gz MIMQUBLOLPQHPP-RXVVDRJESA-N 1 0 443.475 1.930 1 0 IDAFRO C[C@H](C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1)[NH+](C)C ZINC000028087020 563050192 /nfs/dbraw/zinc/05/01/92/563050192.db2.gz QTZGKGSWZFDSDM-QGZVFWFLSA-N 1 0 449.621 1.869 1 0 IDAFRO CN(C(=O)Cc1ccc(NS(C)(=O)=O)cc1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028476468 563055756 /nfs/dbraw/zinc/05/57/56/563055756.db2.gz FLYRXCNXLCRKKO-LEWJYISDSA-N 1 0 431.558 1.867 1 0 IDAFRO O=C(CCOc1ccc(C(=O)N2CC[NH2+]CC2)cc1)N1CCC(Cc2c[nH]cn2)CC1 ZINC000028570885 563059125 /nfs/dbraw/zinc/05/91/25/563059125.db2.gz WECKZQVIMSFZDE-UHFFFAOYSA-N 1 0 425.533 1.705 1 0 IDAFRO CCCCNC(=O)CCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)[NH3+] ZINC000028824986 563066142 /nfs/dbraw/zinc/06/61/42/563066142.db2.gz JIYGGZBKPXFOMQ-QGZVFWFLSA-N 1 0 431.541 1.091 1 0 IDAFRO O=C(COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1)N1CCOCC1 ZINC000029468360 563080447 /nfs/dbraw/zinc/08/04/47/563080447.db2.gz DZWLQNCRJOAATR-LJQANCHMSA-N 1 0 430.501 1.333 1 0 IDAFRO CC(C)[NH2+]CCc1c2c(nc3ccccc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CCO ZINC000029480458 563081077 /nfs/dbraw/zinc/08/10/77/563081077.db2.gz WLAJMYFOKJSSCW-RUZDIDTESA-N 1 0 449.507 1.593 1 0 IDAFRO CC(C)(CN([C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O)NS(C)(=O)=O ZINC000029481663 563081092 /nfs/dbraw/zinc/08/10/92/563081092.db2.gz AIUOAJXLJKOZEE-AEFFLSMTSA-N 1 0 429.608 1.338 1 0 IDAFRO CCCS(=O)(=O)N(CCNS(C)(=O)=O)[C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1 ZINC000029487098 563081381 /nfs/dbraw/zinc/08/13/81/563081381.db2.gz VOKPZGOVCXDDJQ-MJGOQNOKSA-N 1 0 429.608 1.339 1 0 IDAFRO O=c1cc(-c2ccccc2)oc2cc(OC[C@H](O)C[NH2+][C@H]3CCS(=O)(=O)C3)ccc12 ZINC000029551040 563081940 /nfs/dbraw/zinc/08/19/40/563081940.db2.gz KJXXTBHKQXLZNL-DLBZAZTESA-N 1 0 429.494 1.976 1 0 IDAFRO [NH3+]CCNC(=O)c1cncc(-c2cnc(Nc3cc(CN4CCOCC4)ccn3)s2)c1 ZINC000034841153 563088158 /nfs/dbraw/zinc/08/81/58/563088158.db2.gz NZHZVDGBBZFVPN-UHFFFAOYSA-N 1 0 439.545 1.864 1 0 IDAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCC[C@H](Cc4ccccc4)C(=O)N32)[C@H]1O ZINC000036107577 563091048 /nfs/dbraw/zinc/09/10/48/563091048.db2.gz PRGUFBXCVABQKF-NOYKIMNZSA-N 1 0 427.549 1.181 1 0 IDAFRO O=C(Nc1cccc(-c2nn3c(nc(N4CC[NH2+]CC4)cc3=O)s2)c1)c1ccncc1 ZINC000036381007 563093746 /nfs/dbraw/zinc/09/37/46/563093746.db2.gz OONCUEZHEQBVKD-UHFFFAOYSA-N 1 0 433.497 1.875 1 0 IDAFRO NC(=O)c1ccc(-c2cccc(-c3nn4c(nc(N5CC[NH2+]CC5)cc4=O)s3)c2)cc1 ZINC000036381392 563093792 /nfs/dbraw/zinc/09/37/92/563093792.db2.gz DYZQNASNPKSUJJ-UHFFFAOYSA-N 1 0 432.509 1.994 1 0 IDAFRO COc1cc(Nc2nc(N[C@@H]3CCCC[C@H]3[NH3+])n3nc(C)nc3c2C(N)=O)cc(OC)c1 ZINC000040411988 563101890 /nfs/dbraw/zinc/10/18/90/563101890.db2.gz TWVCUFIYAWGOQQ-HZPDHXFCSA-N 1 0 440.508 1.974 1 0 IDAFRO C[N@H+](CCOc1ccccc1NS(C)(=O)=O)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000040503822 563104175 /nfs/dbraw/zinc/10/41/75/563104175.db2.gz OQMMEJNMMROTJM-UHFFFAOYSA-N 1 0 441.575 1.983 1 0 IDAFRO COC(=O)[C@H](CCCNC(N)=[NH2+])N1C(=O)[C@@H]2Cc3c([nH]c4ccccc43)CN2C1(C)C ZINC000040917782 563111623 /nfs/dbraw/zinc/11/16/23/563111623.db2.gz SPCUANXJJDYGNY-ROUUACIJSA-N 1 0 426.521 1.278 1 0 IDAFRO COC(=O)[C@H]1C/C=C/Cn2cc(c3ccccc32)CCC(=O)N[C@H](CCCC[NH3+])C(=O)N1 ZINC000042890291 563116116 /nfs/dbraw/zinc/11/61/16/563116116.db2.gz GHFSUJZNCTZKEM-IGLJKTCPSA-N 1 0 440.544 1.805 1 0 IDAFRO CC(=O)N[C@H]1CSc2ccccc2N(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)C1=O ZINC000043070443 563118072 /nfs/dbraw/zinc/11/80/72/563118072.db2.gz QLKLGTIRZOUONU-INIZCTEOSA-N 1 0 425.514 1.230 1 0 IDAFRO C[NH+]1CCN(c2nc3ccc(Cl)cc3c(NCCS(=O)(=O)N3CCCC3)n2)CC1 ZINC000045339213 563131849 /nfs/dbraw/zinc/13/18/49/563131849.db2.gz FTXSKGRNFONYGV-UHFFFAOYSA-N 1 0 438.985 1.873 1 0 IDAFRO Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@H]4CC[NH2+]C4)CC3)c2)n[nH]c1=O ZINC000045354830 563132548 /nfs/dbraw/zinc/13/25/48/563132548.db2.gz SPTBVSCVCJAIRX-QGZVFWFLSA-N 1 0 441.507 1.011 1 0 IDAFRO Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@H]4CCC[NH2+]4)CC3)c2)n[nH]c1=O ZINC000045367278 563133149 /nfs/dbraw/zinc/13/31/49/563133149.db2.gz ZBDIRHOICWZSET-IBGZPJMESA-N 1 0 441.507 1.153 1 0 IDAFRO CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc1-2 ZINC000053099204 563141006 /nfs/dbraw/zinc/14/10/06/563141006.db2.gz ZZHLJJZYXUQIBQ-UHFFFAOYSA-N 1 0 432.532 1.831 1 0 IDAFRO [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O ZINC000058541862 563144313 /nfs/dbraw/zinc/14/43/13/563144313.db2.gz JEQZLTRYTKQZEH-ROUUACIJSA-N 1 0 442.903 1.482 1 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ncccc2c1)C(C)C ZINC000059201495 563146317 /nfs/dbraw/zinc/14/63/17/563146317.db2.gz NKUCFAOLRPHEKK-YSSFQJQWSA-N 1 0 425.533 1.913 1 0 IDAFRO C[NH+](C)CCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(F)cc2)C[C@@H](CO)O1 ZINC000061927049 563150137 /nfs/dbraw/zinc/15/01/37/563150137.db2.gz SYIGQHOPTXLJAX-ZWKOTPCHSA-N 1 0 429.500 1.331 3 0 IDAFRO CC(C)(C)C[C@@H]([NH3+])C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 ZINC000068197096 563161149 /nfs/dbraw/zinc/16/11/49/563161149.db2.gz YBCVWFLCGXHUJN-ZBFHGGJFSA-N 1 0 432.916 1.282 1 0 IDAFRO CS(=O)(=O)n1cc2c(n1)CN([C@H]1CS[C@H](c3cc(F)cc(F)c3F)[C@@H]([NH3+])C1)C2 ZINC000072317935 563168444 /nfs/dbraw/zinc/16/84/44/563168444.db2.gz WOAQTPZMMMSKNP-HYSWKAIVSA-N 1 0 432.493 1.998 1 0 IDAFRO Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CC[N@@H+](C)CC2(C)C)cc1 ZINC000073167457 563169704 /nfs/dbraw/zinc/16/97/04/563169704.db2.gz JHZHGLJSZGWJNE-MSOLQXFVSA-N 1 0 434.562 1.192 1 0 IDAFRO CC(C)(NC(=O)c1nc(-c2cccc(NS(C)(=O)=O)c2)cnc1N)C1CC[NH2+]CC1 ZINC000084635302 563174832 /nfs/dbraw/zinc/17/48/32/563174832.db2.gz DYSVGQQEBPIUCW-UHFFFAOYSA-N 1 0 432.550 1.605 1 0 IDAFRO CC(C)(C)OC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2cccc(C(N)=[NH2+])c2)cc1 ZINC000095566184 563183397 /nfs/dbraw/zinc/18/33/97/563183397.db2.gz YOXATCOXDMVVLJ-UHFFFAOYSA-N 1 0 432.502 1.843 1 0 IDAFRO CCCCNc1nc2c([nH]c(=O)n2Cc2ccc(N3CCC([NH+](C)C)CC3)nc2)c(N)n1 ZINC000095594381 563191019 /nfs/dbraw/zinc/19/10/19/563191019.db2.gz JCXFUFGKTZEQLI-UHFFFAOYSA-N 1 0 439.568 1.888 1 0 IDAFRO CCCCNc1nc2c([nH]c(=O)n2Cc2ccc(N3CC[C@H]([NH+](C)C)C3)nc2)c(N)n1 ZINC000095597604 563191895 /nfs/dbraw/zinc/19/18/95/563191895.db2.gz CBHXWFSOBALHGF-HNNXBMFYSA-N 1 0 425.541 1.497 1 0 IDAFRO CC(C)C[C@H](NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21 ZINC000096170012 563195526 /nfs/dbraw/zinc/19/55/26/563195526.db2.gz ZGACQESRYLTKBU-KSEOMHKRSA-N 1 0 442.560 1.152 1 0 IDAFRO NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000096909250 563197747 /nfs/dbraw/zinc/19/77/47/563197747.db2.gz FDQAIYCCCNPFJT-PMACEKPBSA-N 1 0 426.517 1.623 1 0 IDAFRO CNC(=[NH2+])N1C=C[C@H](C[NH2+]C)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@](O)(COC)C[C@]32[C@H](C)CC1 ZINC000103524673 291322481 /nfs/dbraw/zinc/32/24/81/291322481.db2.gz DCBXVGXZRNCLMM-UZFQMMHMSA-N 1 0 432.565 1.390 1 0 biogenic,in-vitro IDAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CC(=O)N3CCc4ccccc4[C@H]23)CC1 ZINC000013555144 562993099 /nfs/dbraw/zinc/99/30/99/562993099.db2.gz QRCXGXWDRYKEMU-TUEQJVIKSA-N 1 0 438.572 1.757 1 0 IDAFRO COc1cc([C@@H]2c3cc4c(cc3[C@H]([NH2+]CCO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013652042 562999272 /nfs/dbraw/zinc/99/92/72/562999272.db2.gz PSHSNKMMQCXDEU-MGNXDGSBSA-N 1 0 443.452 1.696 1 0 IDAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(N)cc4c3)C2=O)c1 ZINC000013800251 563007707 /nfs/dbraw/zinc/00/77/07/563007707.db2.gz FVWQYYWQCOZOPD-FQEVSTJZSA-N 1 0 437.525 1.785 1 0 IDAFRO CC[C@H](C)[C@H](NC(=O)c1cccc(C[NH3+])c1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO ZINC000013818735 563009678 /nfs/dbraw/zinc/00/96/78/563009678.db2.gz LXJSHWJYJOFWTE-HYVJGQCMSA-N 1 0 439.556 1.969 1 0 IDAFRO NC(=[NH2+])c1ccc2cnn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1 ZINC000013835130 563012141 /nfs/dbraw/zinc/01/21/41/563012141.db2.gz KYJKSMUHODGKFS-UHFFFAOYSA-N 1 0 449.496 1.668 1 0 IDAFRO CC[NH+]1CCN(c2ccc(N3CCN(C(=O)c4ccc(Br)o4)CC3)nn2)CC1 ZINC000016689910 563021040 /nfs/dbraw/zinc/02/10/40/563021040.db2.gz OSWDSOCONFJFBW-UHFFFAOYSA-N 1 0 449.353 1.936 3 0 IDAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccnc(N)c4c3)C2=O)c1 ZINC000026656936 563034872 /nfs/dbraw/zinc/03/48/72/563034872.db2.gz QFBVQLZAJMRFGO-SFHVURJKSA-N 1 0 438.513 1.180 1 0 IDAFRO Cn1c2ncn(CN3CC[NH+](CCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027731987 563046243 /nfs/dbraw/zinc/04/62/43/563046243.db2.gz GTJQBEALWKDHTH-UHFFFAOYSA-N 1 0 428.562 1.191 1 0 IDAFRO [NH3+][C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1 ZINC000027996264 563049189 /nfs/dbraw/zinc/04/91/89/563049189.db2.gz ZLVJBSQEZXKUSC-ZENOOKHLSA-N 1 0 435.468 1.982 1 0 IDAFRO NC(=[NH2+])NCCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCCCC1 ZINC000028644075 563060583 /nfs/dbraw/zinc/06/05/83/563060583.db2.gz PYAWZJKUCYAVCR-HNNXBMFYSA-N 1 0 449.499 1.628 1 0 IDAFRO CC[NH+]1CCN(CCCCC(=O)N2CCN(CC(=O)Nc3cccc(C)c3)CC2)CC1 ZINC000028646739 563060783 /nfs/dbraw/zinc/06/07/83/563060783.db2.gz PJNYPBJCIKUKAR-UHFFFAOYSA-N 1 0 429.609 1.886 1 0 IDAFRO CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1CCC[NH3+] ZINC000028652944 563061245 /nfs/dbraw/zinc/06/12/45/563061245.db2.gz OCEQQDIMOUJCIF-GZZJDILISA-O 1 0 437.567 1.012 1 0 IDAFRO Nn1c(=O)c2cc(F)c(N3CC[C@H]([NH3+])C3)c(Cl)c2n(-c2ccc(F)cc2F)c1=O ZINC000028884373 563067895 /nfs/dbraw/zinc/06/78/95/563067895.db2.gz DKUKECQUYDPAOG-VIFPVBQESA-N 1 0 425.798 1.474 1 0 IDAFRO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C[C@H](O)C[C@H]([NH3+])CC(C)C)C(C)C ZINC000029231438 563077029 /nfs/dbraw/zinc/07/70/29/563077029.db2.gz RCZVWNRAXBXPPY-NXLVEIQXSA-N 1 0 449.592 1.542 1 0 IDAFRO O=C(COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1)N1CCC(O)CC1 ZINC000029475312 563080784 /nfs/dbraw/zinc/08/07/84/563080784.db2.gz CADTWJAMQFOBQN-HXUWFJFHSA-N 1 0 444.528 1.457 1 0 IDAFRO O=C(COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1)N1CCC(O)CC1 ZINC000029475318 563080797 /nfs/dbraw/zinc/08/07/97/563080797.db2.gz CADTWJAMQFOBQN-FQEVSTJZSA-N 1 0 444.528 1.457 1 0 IDAFRO CN1CCN(C(=O)COc2ccc(OCC[NH2+]C[C@@H](O)COc3ccccc3)cc2)CC1 ZINC000029475303 563080845 /nfs/dbraw/zinc/08/08/45/563080845.db2.gz MBHLEPHMXIJIEA-HXUWFJFHSA-N 1 0 443.544 1.248 1 0 IDAFRO CC(C)(CO)NC(=O)COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1 ZINC000029479273 563081081 /nfs/dbraw/zinc/08/10/81/563081081.db2.gz APBLTTBDMZERMM-GOSISDBHSA-N 1 0 432.517 1.361 1 0 IDAFRO CC[C@@H](C)[C@H]([NH3+])C(=O)OC[C@H](CCn1cnc2c1nc(N)[nH]c2=O)COC(=O)C(C)C ZINC000029489991 563081599 /nfs/dbraw/zinc/08/15/99/563081599.db2.gz FEBJVUUEYIIURT-MCIONIFRSA-N 1 0 436.513 1.236 1 0 IDAFRO COC(=O)c1ccccc1OC[C@H](O)C[NH2+]C(C)(C)CNS(=O)(=O)c1ccccc1 ZINC000034139519 563085636 /nfs/dbraw/zinc/08/56/36/563085636.db2.gz UVHFNHDRKVVDPE-MRXNPFEDSA-N 1 0 436.530 1.560 1 0 IDAFRO Cc1cc(N2CC[NH2+][C@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1 ZINC000035272731 563089744 /nfs/dbraw/zinc/08/97/44/563089744.db2.gz NQPBHEDOJDMNSV-QGZVFWFLSA-N 1 0 435.488 1.184 1 0 IDAFRO COc1ccc2nccc(N3CC[C@H]([NH2+]CCNCc4ccc5c(n4)NC(=O)CO5)C3)c2n1 ZINC000035801615 563089976 /nfs/dbraw/zinc/08/99/76/563089976.db2.gz PKSTXACHNLNDBB-INIZCTEOSA-N 1 0 449.515 1.322 1 0 IDAFRO COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3[NH3+])n3ncnc3c2C(N)=O)cc(OC)c1 ZINC000038906597 563098555 /nfs/dbraw/zinc/09/85/55/563098555.db2.gz RVIMFNLCTIXVKN-LSDHHAIUSA-N 1 0 426.481 1.666 1 0 IDAFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](COc4ccc(C[NH3+])cc4)C3)[C@H](C)[C@H]12 ZINC000040465899 563103885 /nfs/dbraw/zinc/10/38/85/563103885.db2.gz NYRMNEZISSOGDX-FNCWSSBYSA-N 1 0 447.557 1.142 1 0 IDAFRO COc1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2 ZINC000053276122 563141610 /nfs/dbraw/zinc/14/16/10/563141610.db2.gz JETXRGKNZYUPEF-UHFFFAOYSA-N 1 0 448.531 1.579 1 0 IDAFRO Cc1cc(N2CC[N@@H+](C)[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1 ZINC000058566155 563144573 /nfs/dbraw/zinc/14/45/73/563144573.db2.gz LIAQATNNEGXRGJ-SFHVURJKSA-N 1 0 449.515 1.526 1 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C ZINC000059201454 563146335 /nfs/dbraw/zinc/14/63/35/563146335.db2.gz POKZVJVCUGVHME-NASSWSRMSA-N 1 0 428.577 1.920 1 0 IDAFRO [NH3+][C@@H](CC(=O)N1CCN2C(=O)N(c3ccccn3)C[C@@H]2C1)Cc1cc(F)c(F)cc1F ZINC000064437035 563153051 /nfs/dbraw/zinc/15/30/51/563153051.db2.gz ACCVGEYDSCPIAD-CABCVRRESA-N 1 0 433.434 1.912 1 0 IDAFRO O=C(C1CN(S(=O)(=O)c2cccnc2Cl)C1)N1C[C@H]2CN(c3cc[nH+]cc3)C[C@H]2C1 ZINC000084671713 563175371 /nfs/dbraw/zinc/17/53/71/563175371.db2.gz RRSOPWASYVJQPK-GASCZTMLSA-N 1 0 447.948 1.345 1 0 IDAFRO O[C@@H]1[C@@H](CN[C@@H](COCOc2ccc(Br)cc2)c2ccccc2)[NH2+]C[C@@H]1O ZINC000095561032 563182362 /nfs/dbraw/zinc/18/23/62/563182362.db2.gz HJBZUCRPUJRIAS-FUMNGEBKSA-N 1 0 437.334 1.827 1 0 IDAFRO O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)c1ccncn1 ZINC000095571580 563184497 /nfs/dbraw/zinc/18/44/97/563184497.db2.gz JMTLZAXUTRWYOQ-QODBOBSJSA-N 1 0 448.523 1.545 1 0 IDAFRO CC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccccc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@H]1C(=O)OC)[C@@H]32 ZINC000085541641 291321569 /nfs/dbraw/zinc/32/15/69/291321569.db2.gz PKGMBIOEGLBVKD-JBYPSEEJSA-N 1 0 426.513 1.490 1 0 biogenic,in-vitro IDAFRO COc1ccc(-c2noc(N3CCC[C@H](C(=O)NCCCN4CC[NH+](C)CC4)C3)n2)cc1 ZINC000020924069 523299153 /nfs/dbraw/zinc/29/91/53/523299153.db2.gz CHFWGXXXFKGIBC-IBGZPJMESA-N 1 0 442.564 1.715 1 0 IDAFRO CC[C@@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2cc3c(cc2c1CC[NH3+])OCO3 ZINC000000833264 562919226 /nfs/dbraw/zinc/91/92/26/562919226.db2.gz VWDMDZKNACPQQN-HSZRJFAPSA-N 1 0 435.436 1.310 1 0 IDAFRO COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3[NH3+])n3nc(C)nc3c2C(N)=O)cc(OC)c1 ZINC000003987624 562940390 /nfs/dbraw/zinc/94/03/90/562940390.db2.gz TWVCUFIYAWGOQQ-CVEARBPZSA-N 1 0 440.508 1.974 1 0 IDAFRO COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3[NH3+])n3ncnc3c2C(N)=O)cc(OC)c1 ZINC000003987622 562940439 /nfs/dbraw/zinc/94/04/39/562940439.db2.gz RVIMFNLCTIXVKN-CABCVRRESA-N 1 0 426.481 1.666 1 0 IDAFRO CC1CC[NH+](CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nonc43)C2)CC1 ZINC000004115475 562942097 /nfs/dbraw/zinc/94/20/97/562942097.db2.gz JQTYLMHEOOXHBE-INIZCTEOSA-N 1 0 435.550 1.472 3 0 IDAFRO CC1CC[NH+](CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4nonc43)C2)CC1 ZINC000004115473 562942125 /nfs/dbraw/zinc/94/21/25/562942125.db2.gz JQTYLMHEOOXHBE-MRXNPFEDSA-N 1 0 435.550 1.472 3 0 IDAFRO C[NH+](C)CCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1O ZINC000006296491 562946639 /nfs/dbraw/zinc/94/66/39/562946639.db2.gz QOOHCJFQFUMZSZ-UHFFFAOYSA-N 1 0 440.525 1.571 1 0 IDAFRO COc1ccc([C@@H]2Cc3c(C(N)=O)cccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450857 562987305 /nfs/dbraw/zinc/98/73/05/562987305.db2.gz YUTMPHVKRNZFEI-SIKLNZKXSA-N 1 0 439.512 1.960 1 0 IDAFRO CCC(CC)[NH2+][C@@H](CC(=O)[O-])C(=O)N1CCCC[C@H]1CCOC1CCN(C(N)=[NH2+])CC1 ZINC000013473949 562988593 /nfs/dbraw/zinc/98/85/93/562988593.db2.gz BIUVZUVHMAGFKE-HKUYNNGSSA-N 1 0 439.601 1.754 1 0 IDAFRO Cc1cn(CCC[NH+]2CCN(c3ccccc3OCC(F)(F)F)CC2)c(=O)[nH]c1=O ZINC000013490011 562990061 /nfs/dbraw/zinc/99/00/61/562990061.db2.gz IMRAKTMELIHZOK-UHFFFAOYSA-N 1 0 426.439 1.998 1 0 IDAFRO Cc1n[nH]c(=O)n(CCC[NH+]2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O ZINC000013490008 562990121 /nfs/dbraw/zinc/99/01/21/562990121.db2.gz IGRIBIYYAXAWCQ-UHFFFAOYSA-N 1 0 427.427 1.393 1 0 IDAFRO CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1 ZINC000013526013 562991656 /nfs/dbraw/zinc/99/16/56/562991656.db2.gz ZEDMSBVBKUUZHF-GJZGRUSLSA-N 1 0 430.534 1.238 1 0 IDAFRO CN1C(=O)C[C@@H](c2cccnc2)[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCC1CCC([NH3+])CC1 ZINC000013555127 562993082 /nfs/dbraw/zinc/99/30/82/562993082.db2.gz YUCGTLKDDXAKDW-SWGGERRBSA-N 1 0 427.549 1.021 1 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2ccccc21)C(C)(C)C ZINC000013581838 562994711 /nfs/dbraw/zinc/99/47/11/562994711.db2.gz OINZSHMABRPILQ-MVJPYGJCSA-N 1 0 428.577 1.920 1 0 IDAFRO C[C@H]([NH3+])C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O ZINC000013581534 562994713 /nfs/dbraw/zinc/99/47/13/562994713.db2.gz CDMWMGBMHRDILL-FIRPJDEBSA-N 1 0 434.540 1.878 1 0 IDAFRO COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC/C=C/C[NH3+] ZINC000013826979 563010582 /nfs/dbraw/zinc/01/05/82/563010582.db2.gz WZVDBAOLZKWWOC-BLHCBFLLSA-N 1 0 441.488 1.052 1 0 IDAFRO C[C@H]1C[C@@H]1CNc1cc(C(=O)N[C@H](C[NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)n1 ZINC000014961841 563016199 /nfs/dbraw/zinc/01/61/99/563016199.db2.gz YVDYUARNOWTGPV-IPELMVKDSA-N 1 0 445.589 1.845 1 0 IDAFRO CCCn1c2[nH]c(-c3ccc(OCOC(=O)NCC[NH3+])cc3)nc2c(=O)n(CCC)c1=O ZINC000026376075 563031073 /nfs/dbraw/zinc/03/10/73/563031073.db2.gz YXVMLIXURJOKDG-UHFFFAOYSA-N 1 0 444.492 1.395 1 0 IDAFRO [NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1ccccc1-n1cncn1 ZINC000026826809 563037128 /nfs/dbraw/zinc/03/71/28/563037128.db2.gz HBYFSEDQMHZTES-LEWJYISDSA-N 1 0 432.528 1.835 1 0 IDAFRO CC(=O)Nc1ccc(OC[C@@H](O)C[NH2+]CCNC(=O)COc2ccc(C(C)=O)cc2)cc1 ZINC000027108645 563040022 /nfs/dbraw/zinc/04/00/22/563040022.db2.gz SNSXEVQQFBEEDE-FQEVSTJZSA-N 1 0 443.500 1.372 1 0 IDAFRO NS(=O)(=O)c1nnc(NC(=O)CC[NH2+]Cc2cc(=O)oc3cc(Cl)ccc23)s1 ZINC000027743047 563046567 /nfs/dbraw/zinc/04/65/67/563046567.db2.gz HTCXYVHODSQMOP-UHFFFAOYSA-N 1 0 443.894 1.064 1 0 IDAFRO [NH3+][C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1 ZINC000027979971 563048558 /nfs/dbraw/zinc/04/85/58/563048558.db2.gz ZLVJBSQEZXKUSC-IOASZLSFSA-N 1 0 435.468 1.982 1 0 IDAFRO CCC(=O)N(c1ccccc1)C1(COC(C)=O)CC[NH+](CCn2nnn(CC)c2=O)CC1 ZINC000028096063 563050556 /nfs/dbraw/zinc/05/05/56/563050556.db2.gz UFJWUBXZEGCWLS-UHFFFAOYSA-N 1 0 444.536 1.301 1 0 IDAFRO COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCC[NH+]3CCCC3)ccc2c1=O ZINC000028642256 563060481 /nfs/dbraw/zinc/06/04/81/563060481.db2.gz MAVMOEUGKANUQI-UHFFFAOYSA-N 1 0 436.512 1.962 1 0 IDAFRO C[C@@H](Cc1ccc(OCc2nonc2C(N)=O)cc1)[NH2+]C[C@H](O)c1cc(O)cc(O)c1 ZINC000028711809 563062759 /nfs/dbraw/zinc/06/27/59/563062759.db2.gz GSYYODOVGIEFQO-BUXKBTBVSA-N 1 0 428.445 1.413 1 0 IDAFRO COC(=O)N1c2ccccc2[C@@]23CC[N@@H+]4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 ZINC000028970049 563071151 /nfs/dbraw/zinc/07/11/51/563071151.db2.gz GMLJERYGIGLLSG-NQBQLGQDSA-N 1 0 428.485 1.177 1 0 IDAFRO O=C(NCC[NH2+]C[C@@H](O)COc1ccccc1I)c1ccco1 ZINC000029219853 563076839 /nfs/dbraw/zinc/07/68/39/563076839.db2.gz WPSIWZGWULXEMF-GFCCVEGCSA-N 1 0 430.242 1.644 1 0 IDAFRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@@H](O)C[C@@H]([NH3+])CC(C)C)C(C)C ZINC000029232183 563077023 /nfs/dbraw/zinc/07/70/23/563077023.db2.gz RCZVWNRAXBXPPY-XWUOBKMESA-N 1 0 449.592 1.542 1 0 IDAFRO CC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000029416996 563080138 /nfs/dbraw/zinc/08/01/38/563080138.db2.gz RHJLFEXXEGOUHX-LEWJYISDSA-N 1 0 440.544 1.020 1 0 IDAFRO COC[C@H](C)NC(=O)COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1 ZINC000029471411 563080613 /nfs/dbraw/zinc/08/06/13/563080613.db2.gz RLNKOWRXHAHAHX-RBUKOAKNSA-N 1 0 432.517 1.625 1 0 IDAFRO CN1CCN(C(=O)COc2ccc(OCC[NH2+]C[C@H](O)COc3ccccc3)cc2)CC1 ZINC000029475308 563080854 /nfs/dbraw/zinc/08/08/54/563080854.db2.gz MBHLEPHMXIJIEA-FQEVSTJZSA-N 1 0 443.544 1.248 1 0 IDAFRO CS(=O)(=O)NCCCCN([C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O ZINC000029482472 563081213 /nfs/dbraw/zinc/08/12/13/563081213.db2.gz RRRXXVWKMMZGCW-MJGOQNOKSA-N 1 0 429.608 1.339 1 0 IDAFRO CCCC(=O)OC[C@H](CCn1cnc2c1nc(N)[nH]c2=O)COC(=O)[C@@H]([NH3+])[C@H](C)CC ZINC000029484731 563081335 /nfs/dbraw/zinc/08/13/35/563081335.db2.gz AWQICHCIONKAKT-IPYPFGDCSA-N 1 0 436.513 1.380 1 0 IDAFRO CC[C@H](C)[C@H]([NH3+])C(=O)OC[C@@H](CCn1cnc2c1nc(N)[nH]c2=O)COC(=O)C(C)C ZINC000029489988 563081532 /nfs/dbraw/zinc/08/15/32/563081532.db2.gz FEBJVUUEYIIURT-IHRRRGAJSA-N 1 0 436.513 1.236 1 0 IDAFRO CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CC[NH2+]CC1)C(=O)OCc1ccccc1 ZINC000036378343 563093557 /nfs/dbraw/zinc/09/35/57/563093557.db2.gz YKLRFTGNGAWVSH-SFHVURJKSA-N 1 0 441.532 1.779 3 0 IDAFRO C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C ZINC000036389207 563095078 /nfs/dbraw/zinc/09/50/78/563095078.db2.gz POKZVJVCUGVHME-OTNPHJDUSA-N 1 0 428.577 1.920 3 0 IDAFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CCc4ccc(C[NH3+])cc4)C3)[C@H](C)[C@H]12 ZINC000040640613 563105762 /nfs/dbraw/zinc/10/57/62/563105762.db2.gz OLDJBENYHJIJDR-ZONPTYSKSA-N 1 0 445.585 1.695 1 0 IDAFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](c4ccc(C5([NH3+])CC5)cc4)C3)[C@H](C)[C@H]12 ZINC000040812514 563106949 /nfs/dbraw/zinc/10/69/49/563106949.db2.gz AEQMIQCSQSSVKX-ZOQTURJOSA-N 1 0 443.569 1.924 1 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N2C1=O ZINC000042888549 563116009 /nfs/dbraw/zinc/11/60/09/563116009.db2.gz NZBNCCVQVQBULF-VPOJOSCRSA-N 1 0 426.561 1.816 1 0 IDAFRO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1 ZINC000045288303 563128537 /nfs/dbraw/zinc/12/85/37/563128537.db2.gz VXWBAUGGXWTQIZ-UNMCSNQZSA-N 1 0 430.512 1.805 1 0 IDAFRO C[NH+](C)CCNC(=O)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000045348952 563132121 /nfs/dbraw/zinc/13/21/21/563132121.db2.gz RYACZBSCHKMRAH-UHFFFAOYSA-N 1 0 432.956 1.122 1 0 IDAFRO O=C(Nc1ccn(CCC[NH2+]CCCN2CCCC2=O)c(=O)n1)OCc1ccccc1 ZINC000061936073 563150856 /nfs/dbraw/zinc/15/08/56/563150856.db2.gz BRGPUEOIVNUYMH-UHFFFAOYSA-N 1 0 427.505 1.984 3 0 IDAFRO Nn1c(=O)c2c(nc1CCCC[NH+]1CCN(c3ccc4ccccc4n3)CC1)CC[C@H](O)C2 ZINC000064453610 563153479 /nfs/dbraw/zinc/15/34/79/563153479.db2.gz ZNOMCTSKVJJIMN-IBGZPJMESA-N 1 0 448.571 1.500 1 0 IDAFRO OCc1cc(OC[C@H](O)C[NH2+]C2CCN(c3ncnc4sccc43)CC2)ccc1O ZINC000064539776 563155111 /nfs/dbraw/zinc/15/51/11/563155111.db2.gz FGTXRWDPSVWTOR-MRXNPFEDSA-N 1 0 430.530 1.888 1 0 IDAFRO [NH3+][C@H]1CC/C=C/CC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000071282235 563161521 /nfs/dbraw/zinc/16/15/21/563161521.db2.gz SFSFKMJTPVEWAE-NTIKOSHWSA-N 1 0 448.567 1.973 1 0 IDAFRO CN(C)C(=O)CN(CCC[NH2+]Cc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1 ZINC000073158543 563169296 /nfs/dbraw/zinc/16/92/96/563169296.db2.gz FLCPCYJPBNAXHK-UHFFFAOYSA-N 1 0 443.533 1.527 1 0 IDAFRO Cc1ccc2nsnc2c1S(=O)(=O)NCCC(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000073221191 563170514 /nfs/dbraw/zinc/17/05/14/563170514.db2.gz AJELSTCUTCXIEC-UHFFFAOYSA-N 1 0 446.558 1.412 1 0 IDAFRO CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000084738732 563178927 /nfs/dbraw/zinc/17/89/27/563178927.db2.gz SPAOJPLBVAYAEK-ACRUOGEOSA-N 1 0 440.544 1.006 1 0 IDAFRO Cc1cc(N2CCN([C@@H]3C[NH2+][C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccc(F)cc2)n1 ZINC000095558281 563181842 /nfs/dbraw/zinc/18/18/42/563181842.db2.gz PKKLUHOOKXHOLO-PMACEKPBSA-N 1 0 444.580 1.705 1 0 IDAFRO CC(C)(C)OC(=O)c1cccc(NC(=O)CNS(=O)(=O)c2ccc(C(N)=[NH2+])cc2)c1 ZINC000095566053 563183417 /nfs/dbraw/zinc/18/34/17/563183417.db2.gz ICKONLMCBLIJSO-UHFFFAOYSA-N 1 0 432.502 1.843 1 0 IDAFRO CCCCNc1nc2c([nH]c(=O)n2Cc2ccc(N(C)CCC[NH+](C)C)nc2)c(N)n1 ZINC000095594794 563191209 /nfs/dbraw/zinc/19/12/09/563191209.db2.gz CFZNMAOKNBSNFB-UHFFFAOYSA-N 1 0 427.557 1.745 1 0 IDAFRO CCOCCOc1ccc(OC[C@H](O)C[NH2+]CCNC(=O)Nc2ccc(O)cc2)cc1 ZINC000095602157 563193102 /nfs/dbraw/zinc/19/31/02/563193102.db2.gz LZAHCRHPGUIOBW-LJQANCHMSA-N 1 0 433.505 1.959 1 0 IDAFRO CN1CCN(C(=O)C[NH2+][C@H]2C[C@@H]2c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1 ZINC000096172300 563195652 /nfs/dbraw/zinc/19/56/52/563195652.db2.gz MAPOFMBZRAZGEB-YADHBBJMSA-N 1 0 427.570 1.977 1 0 IDAFRO O=C(NCc1ccc(CN2CC[NH+](CCO)CC2)cc1)c1csc2nc[nH]c(=O)c12 ZINC000096933975 563199118 /nfs/dbraw/zinc/19/91/18/563199118.db2.gz QFULYNQGRGWSJZ-UHFFFAOYSA-N 1 0 427.530 1.025 1 0 IDAFRO CC[C@H](O)[C@@H]1[C@@H]2CC[C@H]3CC=C4O/C(=C5\OC(=O)C(CO)=C5OC)[C@@H](CO)[C@@H]4[C@H](CC2)[N@@H+]31 ZINC000085532466 291321546 /nfs/dbraw/zinc/32/15/46/291321546.db2.gz WCBOUPDFUVYGHU-VYRXSPHBSA-N 1 0 447.528 1.573 1 0 biogenic,in-vitro IDAFRO O=C(NCCC[N@@H+]1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000002953419 562931187 /nfs/dbraw/zinc/93/11/87/562931187.db2.gz IGKKASDDYVNLHM-UHFFFAOYSA-N 1 0 434.606 1.604 3 0 IDAFRO CC(C)(C)NC(=O)c1nnc2n1CCN(C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F)C2 ZINC000003962164 562940199 /nfs/dbraw/zinc/94/01/99/562940199.db2.gz BCCRFONTJXIFPI-GFCCVEGCSA-N 1 0 438.454 1.526 1 0 IDAFRO CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)OC ZINC000011682499 562979073 /nfs/dbraw/zinc/97/90/73/562979073.db2.gz IRAXRQFCCSHQDX-RDJZCZTQSA-N 1 0 447.492 1.038 1 0 IDAFRO CCCOC(=O)c1ccccc1N1CC[NH+](CCCN2CC(=O)N3CCC[C@@H]3C2=O)CC1 ZINC000013861475 563012676 /nfs/dbraw/zinc/01/26/76/563012676.db2.gz HJZFENSTBGTUCJ-OAQYLSRUSA-N 1 0 442.560 1.599 1 0 IDAFRO CNC(=O)COc1ccccc1OC[C@@H](O)C[NH2+]CCNC(=O)Cc1ccccc1Cl ZINC000027181467 563040090 /nfs/dbraw/zinc/04/00/90/563040090.db2.gz HTHKGFHQTSWDSF-KRWDZBQOSA-N 1 0 449.935 1.153 1 0 IDAFRO C[C@H](CN1CCC(NC(=O)c2ccccc2)CC1)[NH2+]C[C@H](O)c1ccc(O)c(C(N)=O)c1 ZINC000027744618 563046547 /nfs/dbraw/zinc/04/65/47/563046547.db2.gz FODZPYTWMJOXDL-ZHRRBRCNSA-N 1 0 440.544 1.397 1 0 IDAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1CC[NH2+]CCO ZINC000027981259 563048575 /nfs/dbraw/zinc/04/85/75/563048575.db2.gz FQDACYMEFXKAFU-DEOSSOPVSA-N 1 0 435.480 1.204 1 0 IDAFRO O=C(OC[C@@H](NC[C@H]1[NH2+]C[C@H](O)[C@@H]1O)c1ccccc1)c1ccc(Br)cc1 ZINC000028471994 563055572 /nfs/dbraw/zinc/05/55/72/563055572.db2.gz DMUHMLRTLZPLJQ-AKHDSKFASA-N 1 0 435.318 1.630 1 0 IDAFRO COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCC[NH+]3CCCCC3)ccc2c1=O ZINC000028640937 563060180 /nfs/dbraw/zinc/06/01/80/563060180.db2.gz XKRVOMXWYNEPTN-UHFFFAOYSA-N 1 0 436.512 1.962 1 0 IDAFRO O=C(COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1)N1CCOCC1 ZINC000029468356 563080435 /nfs/dbraw/zinc/08/04/35/563080435.db2.gz DZWLQNCRJOAATR-IBGZPJMESA-N 1 0 430.501 1.333 1 0 IDAFRO CC[C@H](C)[C@H]([NH3+])C(=O)OC[C@H](CCn1cnc2c1nc(N)[nH]c2=O)COC(=O)C(C)C ZINC000029489993 563081592 /nfs/dbraw/zinc/08/15/92/563081592.db2.gz FEBJVUUEYIIURT-MJBXVCDLSA-N 1 0 436.513 1.236 1 0 IDAFRO CS(=O)(=O)N1CC2(CCN(C(=O)[C@H]([NH3+])COCc3ccccc3)CC2)c2ccccc21 ZINC000029547808 563081759 /nfs/dbraw/zinc/08/17/59/563081759.db2.gz KYGJZARUWQDKNA-HXUWFJFHSA-N 1 0 443.569 1.871 1 0 IDAFRO C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ncccc2c1)C(C)C ZINC000036389199 563094950 /nfs/dbraw/zinc/09/49/50/563094950.db2.gz NKUCFAOLRPHEKK-YSGRDPCXSA-N 1 0 425.533 1.913 3 0 IDAFRO CC[NH+](CC)CCN1CCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc2C1(C)C ZINC000036520153 563095805 /nfs/dbraw/zinc/09/58/05/563095805.db2.gz SNEKHSBOTJOLDR-UHFFFAOYSA-N 1 0 445.539 1.911 1 0 IDAFRO C/C=C/c1ccc(OCC(=O)NC[C@H](O)CNC(=O)C2=CC(C)(C)[NH2+]C2(C)C)c(OC)c1 ZINC000040503715 563104190 /nfs/dbraw/zinc/10/41/90/563104190.db2.gz IGVDCSXEGLPNDV-OZSKJFCKSA-N 1 0 445.560 1.787 1 0 IDAFRO CN1CCN(C(=O)N2CCCN(C(=O)C[C@H]([NH3+])Cc3cc(F)c(F)cc3F)CC2)CC1 ZINC000040935837 563112762 /nfs/dbraw/zinc/11/27/62/563112762.db2.gz OOEOYGMQPMLDKV-MRXNPFEDSA-N 1 0 441.498 1.266 1 0 IDAFRO CC1(C)N(O)C(c2ccc(OCC(=O)NCCCC[C@H]([NH3+])C(=O)[O-])cc2)[N+](=O)C1(C)C ZINC000040956672 563114726 /nfs/dbraw/zinc/11/47/26/563114726.db2.gz UVBYXJJLTGJHHV-INIZCTEOSA-N 1 0 436.509 1.283 1 0 IDAFRO Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@H]4CCC[NH2+]4)CC3)c2)n[nH]c1=O ZINC000045387671 563133931 /nfs/dbraw/zinc/13/39/31/563133931.db2.gz ZBDIRHOICWZSET-LJQANCHMSA-N 1 0 441.507 1.153 1 0 IDAFRO Cc1ccc(NC(=O)CN2C(=O)CC[C@H](NC(=O)[C@@H]([NH3+])Cc3ccccc3)C2=O)c(C)c1 ZINC000058541273 563144255 /nfs/dbraw/zinc/14/42/55/563144255.db2.gz GMWOIXHXLHBKSC-ICSRJNTNSA-N 1 0 436.512 1.446 1 0 IDAFRO Cc1sc2ccccc2c1C[NH2+]C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000061947282 563151453 /nfs/dbraw/zinc/15/14/53/563151453.db2.gz IUNMMISDQUWCRO-AEVYOOLXSA-N 1 0 426.502 1.341 3 0 IDAFRO OCc1cc(OC[C@@H](O)C[NH2+]C2CCN(c3ncnc4sccc43)CC2)ccc1O ZINC000064539777 563155101 /nfs/dbraw/zinc/15/51/01/563155101.db2.gz FGTXRWDPSVWTOR-INIZCTEOSA-N 1 0 430.530 1.888 1 0 IDAFRO O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000066148576 563159597 /nfs/dbraw/zinc/15/95/97/563159597.db2.gz KMARMZLDSPVBTN-UHFFFAOYSA-N 1 0 444.539 1.978 3 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(C)(C)C ZINC000073198303 563170007 /nfs/dbraw/zinc/17/00/07/563170007.db2.gz MIAPTUPYMQWRAF-XYJFISCASA-N 1 0 438.594 1.095 1 0 IDAFRO O=C(C1CN(S(=O)(=O)c2ccc3ncccc3c2)C1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000084671985 563175465 /nfs/dbraw/zinc/17/54/65/563175465.db2.gz YVPNQGPBJDONTM-UHFFFAOYSA-N 1 0 437.525 1.599 1 0 IDAFRO Cc1cc(N2CCN([C@@H]3C[NH2+][C@H](C(=O)N4CCSC4)C3)CC2)n(-c2cccc(F)c2)n1 ZINC000095561189 563182313 /nfs/dbraw/zinc/18/23/13/563182313.db2.gz IUBVFVIHMGDKMU-PMACEKPBSA-N 1 0 444.580 1.705 1 0 IDAFRO O[C@@H]1[C@@H](CN[C@@H](COCOc2cccc(Br)c2)c2ccccc2)[NH2+]C[C@@H]1O ZINC000095563661 563182988 /nfs/dbraw/zinc/18/29/88/563182988.db2.gz RBDJUNYNWRPNQW-FUMNGEBKSA-N 1 0 437.334 1.827 1 0 IDAFRO C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc32)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000095583615 563188290 /nfs/dbraw/zinc/18/82/90/563188290.db2.gz VEWPUFBIMQZXRG-AWEZNQCLSA-N 1 0 442.545 1.537 1 0 IDAFRO CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)[NH3+] ZINC000095592507 563190528 /nfs/dbraw/zinc/19/05/28/563190528.db2.gz BKRFMPSFQHBJGO-MNWLJHKSSA-N 1 0 429.561 1.934 1 0 IDAFRO C[C@@H]1CCCC[C@H]1N(CCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C(=O)C(C)(C)C ZINC000095603905 563193570 /nfs/dbraw/zinc/19/35/70/563193570.db2.gz PLSPMZJKVLVKBQ-WHVWYTALSA-N 1 0 442.641 1.759 1 0 IDAFRO NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1 ZINC000096909400 563197720 /nfs/dbraw/zinc/19/77/20/563197720.db2.gz AANWJAGWXWKADG-PMACEKPBSA-N 1 0 442.516 1.329 1 0 IDAFRO CCOC[C@]1(O)C[C@@]23C(=C1C(=O)[O-])C[C@@H](CC[C@H]2C)[C@@]31CN(C(=[NH2+])NC)C=C[C@@H]1C[NH2+]C ZINC000103524725 291321533 /nfs/dbraw/zinc/32/15/33/291321533.db2.gz FZHYPZGOBRHCLH-DGVKDAADSA-N 1 0 446.592 1.781 1 0 biogenic,in-vitro IDAFRO C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])c(F)c1)c1ccc2c(c1)NC(=O)CO2 ZINC000013489428 562989930 /nfs/dbraw/zinc/98/99/30/562989930.db2.gz QSGZFIAIMITZHA-JTQLQIEISA-N 1 0 428.424 1.440 1 0 IDAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CC(=O)N3CCc4ccccc4[C@H]23)CC1 ZINC000013555147 562993121 /nfs/dbraw/zinc/99/31/21/562993121.db2.gz QRCXGXWDRYKEMU-LBUBDBRLSA-N 1 0 438.572 1.757 1 0 IDAFRO C[C@]1(C(=O)[O-])CSC(c2ccc(OCCCC[NH2+]CCCNCCC[NH3+])cc2O)=N1 ZINC000013645801 562998696 /nfs/dbraw/zinc/99/86/96/562998696.db2.gz YRLQOLBACURLEL-OAQYLSRUSA-N 1 0 438.594 1.806 1 0 IDAFRO COC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CC[NH2+]CC2)C1)c1cccnc1 ZINC000013803244 563008110 /nfs/dbraw/zinc/00/81/10/563008110.db2.gz WYJONACSFWJWGN-UXHICEINSA-N 1 0 430.549 1.820 1 0 IDAFRO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C[N@@H+]2CC[C@@H](O)C2)C1 ZINC000013832127 563011309 /nfs/dbraw/zinc/01/13/09/563011309.db2.gz LHUIHXOQXLITOP-LSDHHAIUSA-N 1 0 430.332 1.882 1 0 IDAFRO CCCC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)NCCCOCCCCOCCC[NH3+] ZINC000013835266 563012160 /nfs/dbraw/zinc/01/21/60/563012160.db2.gz GTYFXVBEUXLZPK-NRFANRHFSA-N 1 0 437.581 1.888 1 0 IDAFRO CN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000013980736 563014196 /nfs/dbraw/zinc/01/41/96/563014196.db2.gz HLZPUXJHOJGNRM-FCHUYYIVSA-N 1 0 445.585 1.545 1 0 IDAFRO Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(N)[NH3+])c2)C(=O)N2CCCCC2)cc1 ZINC000019322665 563022566 /nfs/dbraw/zinc/02/25/66/563022566.db2.gz UHXFBNSWVMZPBK-FQEVSTJZSA-N 1 0 430.574 1.813 1 0 IDAFRO CCOC(=O)CCNC(=O)N1CCC2(CN(c3ccc(C(=[NH2+])NO)cc3)C(=O)N2C)CC1 ZINC000026173372 563029438 /nfs/dbraw/zinc/02/94/38/563029438.db2.gz ZZLFPQWJTAPLRW-UHFFFAOYSA-N 1 0 446.508 1.360 1 0 IDAFRO CCOC(=O)CCNC(=O)N1CCC2(CC(=O)N(c3ccc(C(=[NH2+])NO)cc3)C2)CC1 ZINC000026172476 563029485 /nfs/dbraw/zinc/02/94/85/563029485.db2.gz USUVUYSTIGBBAN-UHFFFAOYSA-N 1 0 431.493 1.472 1 0 IDAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2cc4c(cc2nc1-3)OC[C@H](C[NH3+])O4 ZINC000026294048 563030975 /nfs/dbraw/zinc/03/09/75/563030975.db2.gz AVWQJQHAZRVJHL-NPMABZOXSA-N 1 0 435.436 1.178 1 0 IDAFRO COc1ccccc1OC[C@@H](O)C[NH2+]CCC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1 ZINC000027102935 563039820 /nfs/dbraw/zinc/03/98/20/563039820.db2.gz RMHROCLIZFLEFN-SFHVURJKSA-N 1 0 440.500 1.667 1 0 IDAFRO COc1ccccc1OC[C@H](O)C[NH2+]CC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1 ZINC000027105910 563039867 /nfs/dbraw/zinc/03/98/67/563039867.db2.gz IVHMRKVRLRDQTD-QGZVFWFLSA-N 1 0 426.473 1.277 1 0 IDAFRO CC(=O)Nc1ccc(OC[C@H](O)C[NH2+]CCNC(=O)COc2ccc(C(C)=O)cc2)cc1 ZINC000027108647 563039997 /nfs/dbraw/zinc/03/99/97/563039997.db2.gz SNSXEVQQFBEEDE-HXUWFJFHSA-N 1 0 443.500 1.372 1 0 IDAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2ccc(=O)n(CC)c2=O)CC1 ZINC000027983022 563048651 /nfs/dbraw/zinc/04/86/51/563048651.db2.gz YIDNMHQREHYZGD-UHFFFAOYSA-N 1 0 442.560 1.954 1 0 IDAFRO CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028568055 563058467 /nfs/dbraw/zinc/05/84/67/563058467.db2.gz XNTWBVQHBKQHRL-LEWJYISDSA-N 1 0 446.573 1.736 1 0 IDAFRO Cc1cc(COc2ccc(C(=O)N[C@H]3C[NH2+]C[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1 ZINC000028897347 563068856 /nfs/dbraw/zinc/06/88/56/563068856.db2.gz CVQRCKDPFUCDTJ-GBXCKJPGSA-N 1 0 445.479 1.402 1 0 IDAFRO C[C@H]1C[C@H]1CNc1cc(C(=O)N[C@H](C[NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)n1 ZINC000028953545 563070012 /nfs/dbraw/zinc/07/00/12/563070012.db2.gz YVDYUARNOWTGPV-SNRMKQJTSA-N 1 0 445.589 1.845 1 0 IDAFRO O=C([C@@H]1C[C@H](C(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)C[NH2+]1)N1CCCC1 ZINC000029131074 563075543 /nfs/dbraw/zinc/07/55/43/563075543.db2.gz GEUMIEIEKKCMCZ-ROUUACIJSA-N 1 0 440.573 1.454 1 0 IDAFRO CCCn1c2[nH]c([C@@H]3CCC[C@@H]3C(=O)N(C)CC[NH+](C)C)nc2c(=O)n(CCC)c1=O ZINC000029560538 563082307 /nfs/dbraw/zinc/08/23/07/563082307.db2.gz AMDKNJXHYHSSLT-CVEARBPZSA-N 1 0 432.569 1.610 1 0 IDAFRO Cc1cc(N2CC[N@@H+](C)[C@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1 ZINC000035275905 563089804 /nfs/dbraw/zinc/08/98/04/563089804.db2.gz LIAQATNNEGXRGJ-GOSISDBHSA-N 1 0 449.515 1.526 1 0 IDAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(N(C)S(=O)(=O)N(C)C)c(Cl)cc1OC ZINC000040639266 563105721 /nfs/dbraw/zinc/10/57/21/563105721.db2.gz LUDHLPOXGZNHFT-ZDUSSCGKSA-N 1 0 432.974 1.805 1 0 IDAFRO COc1cc(Nc2nc(N[C@@H]3CCCC[C@H]3[NH3+])n3cnnc3c2C(N)=O)cc(OC)c1 ZINC000040913360 563111076 /nfs/dbraw/zinc/11/10/76/563111076.db2.gz JMJSTGZRLYHCCI-HUUCEWRRSA-N 1 0 426.481 1.666 1 0 IDAFRO CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CC[N@@H+]4CCC[C@@H]4C3)cc2)CC1 ZINC000061855059 563147082 /nfs/dbraw/zinc/14/70/82/563147082.db2.gz KTNLUHAPMGPGFL-QGZVFWFLSA-N 1 0 427.592 1.576 3 0 IDAFRO NC(=O)c1ncn([C@@H]2O[C@H](C[NH2+]Cc3cccc4c5ccccc5sc43)[C@@H](O)[C@H]2O)n1 ZINC000061935901 563150892 /nfs/dbraw/zinc/15/08/92/563150892.db2.gz XLWKPPGYUCSIFP-VGKBRBPRSA-N 1 0 439.497 1.154 3 0 IDAFRO OCc1cc(OC[C@@H](O)C[NH2+]C2CCN(c3ncnc4ccsc43)CC2)ccc1O ZINC000064539948 563155156 /nfs/dbraw/zinc/15/51/56/563155156.db2.gz QDRWSPZEWFBUHM-INIZCTEOSA-N 1 0 430.530 1.888 1 0 IDAFRO COC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)C[N@H+](Cc2[nH]c(-c3ccncn3)nc2C)C1 ZINC000071334621 563162545 /nfs/dbraw/zinc/16/25/45/563162545.db2.gz GIXSNHCNCSMFBT-RTBURBONSA-N 1 0 442.564 1.802 1 0 IDAFRO O=C(C1CN(S(=O)(=O)c2cccc3cnccc32)C1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000084726716 563178249 /nfs/dbraw/zinc/17/82/49/563178249.db2.gz GOKSDAYTCVNLDM-UHFFFAOYSA-N 1 0 437.525 1.599 1 0 IDAFRO C[NH+](C)CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1 ZINC000095573432 563185099 /nfs/dbraw/zinc/18/50/99/563185099.db2.gz HULMMZPBCUBDJN-UHFFFAOYSA-N 1 0 441.517 1.213 1 0 in-vitro IDAFRO C[NH2+]CCNC(=[NH2+])N1C=CC[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@](O)(COC)C[C@]32[C@H](C)CC1 ZINC000103524871 291322472 /nfs/dbraw/zinc/32/24/72/291322472.db2.gz WESSJJLYGLHJPD-ORDITMOKSA-N 1 0 432.565 1.535 1 0 biogenic,in-vitro IDAFRO CNC(=[NH2+])NC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O)[C@H](C)O ZINC000085628374 291322483 /nfs/dbraw/zinc/32/24/83/291322483.db2.gz KIRROWYNFHZIDK-UDTPNQRGSA-N 1 0 439.553 1.537 1 0 biogenic,in-vitro IDAFRO C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])c(F)c1)c1ccc2c(c1)NC(=O)CO2 ZINC000013489427 562989919 /nfs/dbraw/zinc/98/99/19/562989919.db2.gz QSGZFIAIMITZHA-SNVBAGLBSA-N 1 0 428.424 1.440 1 0 IDAFRO CC(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1 ZINC000013526017 562991631 /nfs/dbraw/zinc/99/16/31/562991631.db2.gz ZEDMSBVBKUUZHF-CABCVRRESA-N 1 0 430.534 1.238 1 0 IDAFRO Nc1nc(N2CC[N@@H+]3C[C@@H](CNc4ncccn4)CC[C@H]3C2)cc2nc(-c3ccco3)nn21 ZINC000013585877 562995146 /nfs/dbraw/zinc/99/51/46/562995146.db2.gz DSQLBFMGYPCTIQ-CVEARBPZSA-N 1 0 446.519 1.769 1 0 IDAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](C[C@H](C)n2nnn(CC)c2=O)CC1 ZINC000026388178 563031614 /nfs/dbraw/zinc/03/16/14/563031614.db2.gz VARHBOGGUMCOCH-SFHVURJKSA-N 1 0 430.553 1.945 1 0 IDAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](C[C@@H](C)n2nnn(CC)c2=O)CC1 ZINC000026388174 563031625 /nfs/dbraw/zinc/03/16/25/563031625.db2.gz VARHBOGGUMCOCH-GOSISDBHSA-N 1 0 430.553 1.945 1 0 IDAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1 ZINC000026571705 563033332 /nfs/dbraw/zinc/03/33/32/563033332.db2.gz OQBGESKCQRRAQW-AWEZNQCLSA-N 1 0 429.527 1.660 1 0 IDAFRO CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H]([NH3+])CC(C)C ZINC000026657373 563034926 /nfs/dbraw/zinc/03/49/26/563034926.db2.gz UITJOPHEDMDEKF-LWYYNNOASA-N 1 0 449.658 1.256 1 0 IDAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(N)nccc4c3)C2=O)c1 ZINC000026666241 563035148 /nfs/dbraw/zinc/03/51/48/563035148.db2.gz OBRZWIHVRAXSSU-SFHVURJKSA-N 1 0 438.513 1.180 1 0 IDAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(N)ccc4c3)C2=O)c1 ZINC000026666246 563035190 /nfs/dbraw/zinc/03/51/90/563035190.db2.gz FTEBBGMQNQCYMO-SFHVURJKSA-N 1 0 438.513 1.180 1 0 IDAFRO [NH3+]Cc1cccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C[C@@H]2[NH3+])c1 ZINC000027414184 563041982 /nfs/dbraw/zinc/04/19/82/563041982.db2.gz NTYWBUYSYRLQHJ-LPHOPBHVSA-N 1 0 437.475 1.959 1 0 IDAFRO C[C@H]([NH3+])C(=O)N[C@@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O ZINC000028393869 563054439 /nfs/dbraw/zinc/05/44/39/563054439.db2.gz CDMWMGBMHRDILL-DVWBAYGPSA-N 1 0 434.540 1.878 1 0 IDAFRO COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCC[NH+]4CCCCC4)ccc3c2=O)cc1 ZINC000028641121 563060272 /nfs/dbraw/zinc/06/02/72/563060272.db2.gz RLQXOTMOPGYNGI-UHFFFAOYSA-N 1 0 436.512 1.962 1 0 IDAFRO CC(C)CCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1)C(C)C ZINC000029125604 563074296 /nfs/dbraw/zinc/07/42/96/563074296.db2.gz DRLSMTKZRMEBMA-HOCLYGCPSA-N 1 0 438.598 1.651 1 0 IDAFRO CC(=O)N[C@H](Cc1ccccc1)C(=O)NC(C)(C)CNC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000029417005 563080103 /nfs/dbraw/zinc/08/01/03/563080103.db2.gz AGYSNVXNSYIFAY-NHCUHLMSSA-N 1 0 440.544 1.020 1 0 IDAFRO COCCN(C)C(=O)COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000029470964 563080573 /nfs/dbraw/zinc/08/05/73/563080573.db2.gz HKAIFOPZLAIUMJ-IBGZPJMESA-N 1 0 432.517 1.579 1 0 IDAFRO CCCC(=O)OC[C@H](CCn1cnc2c1nc(N)[nH]c2=O)COC(=O)[C@@H]([NH3+])[C@@H](C)CC ZINC000029484725 563081279 /nfs/dbraw/zinc/08/12/79/563081279.db2.gz AWQICHCIONKAKT-YDHLFZDLSA-N 1 0 436.513 1.380 1 0 IDAFRO CCCC(=O)OC[C@@H](CCn1cnc2c1nc(N)[nH]c2=O)COC(=O)[C@@H]([NH3+])[C@@H](C)CC ZINC000029484722 563081339 /nfs/dbraw/zinc/08/13/39/563081339.db2.gz AWQICHCIONKAKT-GUTXKFCHSA-N 1 0 436.513 1.380 1 0 IDAFRO CCS(=O)(=O)NCCN([C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1)S(=O)(=O)CC ZINC000029486710 563081375 /nfs/dbraw/zinc/08/13/75/563081375.db2.gz GJSQZJJOINQDNI-MJGOQNOKSA-N 1 0 429.608 1.339 1 0 IDAFRO CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H]([NH3+])COCc3ccccc3)CC2)c2ccccc21 ZINC000029547804 563081709 /nfs/dbraw/zinc/08/17/09/563081709.db2.gz KYGJZARUWQDKNA-FQEVSTJZSA-N 1 0 443.569 1.871 1 0 IDAFRO CCCn1c2[nH]c([C@@H]3CCC[C@H]3C(=O)N(C)CC[NH+](C)C)nc2c(=O)n(CCC)c1=O ZINC000029560544 563082271 /nfs/dbraw/zinc/08/22/71/563082271.db2.gz AMDKNJXHYHSSLT-HZPDHXFCSA-N 1 0 432.569 1.610 1 0 IDAFRO O=C(NC[C@H](NC[C@H]1[NH2+]C[C@H](O)[C@@H]1O)c1ccccc1)c1ccccc1Br ZINC000035240833 563089518 /nfs/dbraw/zinc/08/95/18/563089518.db2.gz FSSLVXRVIVHSCK-ZSYWTGECSA-N 1 0 434.334 1.203 1 0 IDAFRO Cc1cc(N2CC[NH2+][C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1 ZINC000035272737 563089747 /nfs/dbraw/zinc/08/97/47/563089747.db2.gz NQPBHEDOJDMNSV-KRWDZBQOSA-N 1 0 435.488 1.184 1 0 IDAFRO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C[N@@H+]2CC[C@H](O)C2)C1 ZINC000036221132 563092152 /nfs/dbraw/zinc/09/21/52/563092152.db2.gz LHUIHXOQXLITOP-CABCVRRESA-N 1 0 430.332 1.882 1 0 IDAFRO COC(=O)CN1C(=O)N(C[C@H](O)C[NH2+]C(C)C)C(c2ccccc2)(c2ccccc2)C1=O ZINC000038907751 563098552 /nfs/dbraw/zinc/09/85/52/563098552.db2.gz BZABMTOKEGYFMA-HXUWFJFHSA-N 1 0 439.512 1.726 1 0 IDAFRO C[N@H+](CCOc1ccc(S(N)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000040639792 563105714 /nfs/dbraw/zinc/10/57/14/563105714.db2.gz INNONSBDOJLZID-UHFFFAOYSA-N 1 0 427.548 1.259 1 0 IDAFRO COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3[NH3+])n3cnnc3c2C(N)=O)cc(OC)c1 ZINC000040898128 563110737 /nfs/dbraw/zinc/11/07/37/563110737.db2.gz JMJSTGZRLYHCCI-LSDHHAIUSA-N 1 0 426.481 1.666 1 0 IDAFRO C[NH2+]C(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c(C)c3C)ccc2F)CC1 ZINC000045368478 563133209 /nfs/dbraw/zinc/13/32/09/563133209.db2.gz WHRJZXHIFTWNOU-UHFFFAOYSA-N 1 0 443.523 1.399 1 0 IDAFRO [NH3+]Cc1cccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C[C@H]2[NH3+])c1 ZINC000058504436 563143677 /nfs/dbraw/zinc/14/36/77/563143677.db2.gz NTYWBUYSYRLQHJ-QFBILLFUSA-N 1 0 437.475 1.959 1 0 IDAFRO [NH3+]CC(=O)N1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc32)CC1 ZINC000058574928 563144744 /nfs/dbraw/zinc/14/47/44/563144744.db2.gz ODSGBOBNCVJRCZ-UHFFFAOYSA-N 1 0 447.543 1.890 1 0 IDAFRO COc1ccc(CN2C[C@H](n3cnc4c3ncnc4NCC[NH+](C)C)O[C@H](CO)C2)cc1 ZINC000061898776 563147675 /nfs/dbraw/zinc/14/76/75/563147675.db2.gz UFFOVLDLOIFTKO-RBUKOAKNSA-N 1 0 441.536 1.200 3 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1CCc2ccccc2C1)C(C)C)C(C)C ZINC000064596924 563156532 /nfs/dbraw/zinc/15/65/32/563156532.db2.gz DWSDDXXFDMEWPI-FIRPJDEBSA-N 1 0 430.593 1.550 1 0 IDAFRO Cc1c[nH+]ccc1N1CCN(C(=O)CCNS(=O)(=O)c2cccc3nsnc32)CC1 ZINC000073160124 563169413 /nfs/dbraw/zinc/16/94/13/563169413.db2.gz XUQGOXXHHXVALG-UHFFFAOYSA-N 1 0 446.558 1.412 1 0 IDAFRO O=C(CCNS(=O)(=O)c1cccc2ncccc21)N1CCN(c2cc[nH+]cc2)CC1 ZINC000073219727 563170466 /nfs/dbraw/zinc/17/04/66/563170466.db2.gz KZEVRYRKBGRMEZ-UHFFFAOYSA-N 1 0 425.514 1.647 1 0 IDAFRO O=C(C1CN(S(=O)(=O)c2cccc3ncccc32)C1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000084671984 563175482 /nfs/dbraw/zinc/17/54/82/563175482.db2.gz GLJRUHNTCQSZIO-UHFFFAOYSA-N 1 0 437.525 1.599 1 0 IDAFRO NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C[C@H]4CCC[NH2+]4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2 ZINC000084690261 563176329 /nfs/dbraw/zinc/17/63/29/563176329.db2.gz NZSZVQMHSLFGDA-BBAXIROVSA-N 1 0 428.928 1.910 1 0 IDAFRO O=C(C1CN(S(=O)(=O)c2cccc(Cl)c2F)C1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000084722577 563177994 /nfs/dbraw/zinc/17/79/94/563177994.db2.gz IZNWMKAMINDAQQ-UHFFFAOYSA-N 1 0 438.912 1.843 1 0 IDAFRO CCOCCOc1ccc(OC[C@@H](O)C[NH2+]CCNC(=O)Nc2ccc(O)cc2)cc1 ZINC000095602158 563193124 /nfs/dbraw/zinc/19/31/24/563193124.db2.gz LZAHCRHPGUIOBW-IBGZPJMESA-N 1 0 433.505 1.959 1 0 IDAFRO C[C@H]1CCCC[C@@H]1N(CCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C(=O)C(C)(C)C ZINC000095603904 563193560 /nfs/dbraw/zinc/19/35/60/563193560.db2.gz PLSPMZJKVLVKBQ-ZOJFBHTKSA-N 1 0 442.641 1.759 1 0 IDAFRO CC[N@@H+]1[C@H]2Cn3c(=O)c(/C=C/c4ccccc4)ccc3[C@@H]1[C@H](C(=O)N1CCOCC1)[C@H]2CO ZINC000095879967 563194836 /nfs/dbraw/zinc/19/48/36/563194836.db2.gz BWDOSFUSYXQLJO-CQJUYQQYSA-N 1 0 449.551 1.861 1 0 IDAFRO C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1ccc(O)cc1 ZINC000036376765 717125030 /nfs/dbraw/zinc/12/50/30/717125030.db2.gz LOBOCHFWHSQCFQ-TUFLPTIASA-O 1 0 443.568 1.258 1 0 IDAFRO Cc1noc(-c2ccccc2NC(=O)OCC2CC[NH+](CCNS(C)(=O)=O)CC2)n1 ZINC000000598719 562918495 /nfs/dbraw/zinc/91/84/95/562918495.db2.gz AYAHZTBEGZFJCD-UHFFFAOYSA-N 1 0 437.522 1.855 1 0 IDAFRO [NH3+][C@H](Cc1cnc[nH]1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444801 562986840 /nfs/dbraw/zinc/98/68/40/562986840.db2.gz XRPRRDYTGFENHV-OAQYLSRUSA-N 1 0 425.533 1.486 1 0 IDAFRO NC(=[NH2+])N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@H](CC(=O)[O-])[NH2+]C2CCCC2)CC1 ZINC000013473944 562988579 /nfs/dbraw/zinc/98/85/79/562988579.db2.gz FOTULSFTUPGWSA-HKUYNNGSSA-N 1 0 437.585 1.508 1 0 IDAFRO CNc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000013527005 562991685 /nfs/dbraw/zinc/99/16/85/562991685.db2.gz HIXQZUJVMIZJLX-UHFFFAOYSA-N 1 0 439.907 1.788 1 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21)C(C)(C)C ZINC000013581836 562994676 /nfs/dbraw/zinc/99/46/76/562994676.db2.gz OINZSHMABRPILQ-JOCLIGHLSA-N 1 0 428.577 1.920 1 0 IDAFRO Nc1nc(N2CC[N@@H+]3C[C@H](CNc4ncccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585875 562995085 /nfs/dbraw/zinc/99/50/85/562995085.db2.gz PZYXMUMPLDRAAD-GJZGRUSLSA-N 1 0 447.507 1.164 1 0 IDAFRO Nc1nc(NC[C@H]2CC[C@@H]3CN(c4ncccn4)CC[N@@H+]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585888 562995152 /nfs/dbraw/zinc/99/51/52/562995152.db2.gz BBVRFFOGAIOFTE-HUUCEWRRSA-N 1 0 447.507 1.164 1 0 IDAFRO Nc1nc(N2CC[N@@H+]3C[C@@H](COc4ccccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585834 562995172 /nfs/dbraw/zinc/99/51/72/562995172.db2.gz XSSSZWNOKWNALH-HOTGVXAUSA-N 1 0 447.503 1.736 1 0 IDAFRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000013737692 563002725 /nfs/dbraw/zinc/00/27/25/563002725.db2.gz PJSUMIASTMIDFN-FKBYEOEOSA-N 1 0 439.556 1.988 1 0 IDAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(O)cc4c3)C2=O)c1 ZINC000013800248 563007711 /nfs/dbraw/zinc/00/77/11/563007711.db2.gz GPOFUALKQOPBLY-FQEVSTJZSA-N 1 0 438.509 1.909 1 0 IDAFRO COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OCCCC[NH3+] ZINC000013826977 563010609 /nfs/dbraw/zinc/01/06/09/563010609.db2.gz OESFQGSFJMNTAM-CMDGGOBGSA-N 1 0 443.504 1.276 1 0 IDAFRO CS(=O)(=O)Nc1ccc(N2CC[NH+](C[C@@H](O)CONC(C3CC3)C3CC3)CC2)cc1 ZINC000026726971 563035855 /nfs/dbraw/zinc/03/58/55/563035855.db2.gz CHTQMTFTQMLIBL-HXUWFJFHSA-N 1 0 438.594 1.251 1 0 IDAFRO COC(=O)C[C@@H](C(=O)[O-])[NH+]1CCC(Nc2nc(-c3ccc(C(N)=[NH2+])cc3)cs2)CC1 ZINC000027080797 563039093 /nfs/dbraw/zinc/03/90/93/563039093.db2.gz OZAJBBZJZBUQOI-INIZCTEOSA-N 1 0 431.518 1.987 1 0 IDAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)OCc1ccccc1 ZINC000027201412 563040618 /nfs/dbraw/zinc/04/06/18/563040618.db2.gz PEPKYQDGPXAZNK-PMACEKPBSA-N 1 0 426.517 1.623 1 0 IDAFRO [NH3+]Cc1cccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C[C@@H]2[NH3+])c1 ZINC000027414190 563041951 /nfs/dbraw/zinc/04/19/51/563041951.db2.gz NTYWBUYSYRLQHJ-APWZRJJASA-N 1 0 437.475 1.959 1 0 IDAFRO C[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(-c2ccc(F)cc2)c3=O)CC1 ZINC000028639947 563060058 /nfs/dbraw/zinc/06/00/58/563060058.db2.gz XPQUPAZLCRUKBG-UHFFFAOYSA-N 1 0 439.491 1.185 1 0 IDAFRO CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1[C@H]1CC[NH2+]C1 ZINC000028652987 563061267 /nfs/dbraw/zinc/06/12/67/563061267.db2.gz NIAIBVHRTURHDX-GLRJYAJPSA-O 1 0 449.578 1.198 1 0 IDAFRO CC(=O)N[C@H](Cc1ccccc1)C(=O)NC(C)(C)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000029417002 563080142 /nfs/dbraw/zinc/08/01/42/563080142.db2.gz AGYSNVXNSYIFAY-LEWJYISDSA-N 1 0 440.544 1.020 1 0 IDAFRO COC[C@@H](C)NC(=O)COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000029471415 563080646 /nfs/dbraw/zinc/08/06/46/563080646.db2.gz RLNKOWRXHAHAHX-MOPGFXCFSA-N 1 0 432.517 1.625 1 0 IDAFRO CCCn1c2[nH]c(-c3ccc(OCC(=O)NCC[NH2+]C)cc3)nc2c(=O)n(CCC)c1=O ZINC000029556250 563082133 /nfs/dbraw/zinc/08/21/33/563082133.db2.gz NXMOODJMSBCCTB-UHFFFAOYSA-N 1 0 442.520 1.088 1 0 IDAFRO C[NH2+][C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ncccc2c1)C(C)C ZINC000036389202 563095035 /nfs/dbraw/zinc/09/50/35/563095035.db2.gz NKUCFAOLRPHEKK-UIAACRFSSA-N 1 0 425.533 1.913 3 0 IDAFRO C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C ZINC000036389209 563095066 /nfs/dbraw/zinc/09/50/66/563095066.db2.gz POKZVJVCUGVHME-DBOLQNLKSA-N 1 0 428.577 1.920 3 0 IDAFRO O=C(NCC[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cnc2ccccc2n1 ZINC000040395545 563100863 /nfs/dbraw/zinc/10/08/63/563100863.db2.gz XRFKHTCILVHJLX-UHFFFAOYSA-N 1 0 430.512 1.788 1 0 IDAFRO C[N@H+](CCOc1cccc(NS(C)(=O)=O)c1)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000040466934 563103920 /nfs/dbraw/zinc/10/39/20/563103920.db2.gz MHADCCMTRCMDIM-UHFFFAOYSA-N 1 0 441.575 1.983 1 0 IDAFRO COc1cc(Cc2cnc(N)nc2N)cc(OCCCC[C@H]2NC(=O)NC2=O)c1OC ZINC000045187542 563122914 /nfs/dbraw/zinc/12/29/14/563122914.db2.gz FVPSYMRQKLCTHJ-CYBMUJFWSA-N 1 0 430.465 1.006 1 0 IDAFRO COc1ccc2nccc(N3CC[C@@H]([NH2+]CCNCc4cc5c(cn4)OCCO5)C3)c2n1 ZINC000045302741 563129616 /nfs/dbraw/zinc/12/96/16/563129616.db2.gz RNYXCUVREHDUPX-MRXNPFEDSA-N 1 0 436.516 1.763 1 0 IDAFRO O=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)N1CCC[NH2+]CC1 ZINC000045369332 563133367 /nfs/dbraw/zinc/13/33/67/563133367.db2.gz UQVPGDMLHPAMMQ-IYXIZZNPSA-N 1 0 435.524 1.572 1 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C ZINC000059201448 563146363 /nfs/dbraw/zinc/14/63/63/563146363.db2.gz POKZVJVCUGVHME-CZGNIMDHSA-N 1 0 428.577 1.920 1 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)C ZINC000059201455 563146376 /nfs/dbraw/zinc/14/63/76/563146376.db2.gz POKZVJVCUGVHME-LRGNLBRXSA-N 1 0 428.577 1.920 1 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1CCc2ccccc2C1)C(C)C)C(C)C ZINC000064596922 563156442 /nfs/dbraw/zinc/15/64/42/563156442.db2.gz DWSDDXXFDMEWPI-CZGNIMDHSA-N 1 0 430.593 1.550 1 0 IDAFRO CCCOCCn1c(=O)nc(NC2CC[NH2+]CC2)c2nnc(-c3ccc(OC)nc3)cc21 ZINC000073196267 563169915 /nfs/dbraw/zinc/16/99/15/563169915.db2.gz PKBCIHXZPJHTCZ-UHFFFAOYSA-N 1 0 439.520 1.848 1 0 IDAFRO C[NH+](C)CCCNC(=O)c1cn2cc(-c3cccc4n[nH]cc43)nc(N3CCOCC3)c2n1 ZINC000073310700 563172202 /nfs/dbraw/zinc/17/22/02/563172202.db2.gz GOKBGUCIHYFXGK-UHFFFAOYSA-N 1 0 448.531 1.791 1 0 IDAFRO [NH3+][C@H](CO)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 ZINC000095564118 563183076 /nfs/dbraw/zinc/18/30/76/563183076.db2.gz SAJGNNIHYOWVDB-HXUWFJFHSA-N 1 0 434.500 1.982 1 0 IDAFRO CC(C)(C)OC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2ccc(C(N)=[NH2+])cc2)cc1 ZINC000095566052 563183391 /nfs/dbraw/zinc/18/33/91/563183391.db2.gz XMNOUTMOFJFFBB-UHFFFAOYSA-N 1 0 432.502 1.843 1 0 IDAFRO NC(=O)[C@@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc32)CC1)c1ccc(Cl)cc1 ZINC000095583503 563188320 /nfs/dbraw/zinc/18/83/20/563188320.db2.gz CAIYLCVURWLDCG-HNNXBMFYSA-N 1 0 427.896 1.252 1 0 IDAFRO O=C(CC[NH+]1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095604089 563193650 /nfs/dbraw/zinc/19/36/50/563193650.db2.gz WNYASTHCVUIKOZ-PCCBWWKXSA-N 1 0 435.540 1.846 1 0 IDAFRO CC[C@H](O)[C@@H]1CCC[C@@]23C=C[C@@H](C=C4O/C(=C5\OC(=O)C(CO)=C5OC)[C@@H](CO)[C@@H]42)C[N@H+]13 ZINC000085532462 291321605 /nfs/dbraw/zinc/32/16/05/291321605.db2.gz ZXTMCIYOKKLKDY-RKUCGRBISA-N 1 0 445.512 1.350 1 0 biogenic,in-vitro IDAFRO Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCOCC2)cc1 ZINC000003834156 562939102 /nfs/dbraw/zinc/93/91/02/562939102.db2.gz SNFZMGVRIRZHBI-IBGZPJMESA-N 1 0 430.530 1.027 1 0 IDAFRO Nc1nc(NC[C@@H]2CC[C@@H]3CN(c4ncccn4)CC[N@@H+]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585885 562995118 /nfs/dbraw/zinc/99/51/18/562995118.db2.gz BBVRFFOGAIOFTE-LSDHHAIUSA-N 1 0 447.507 1.164 1 0 IDAFRO Nc1nc(N2CC[N@@H+]3C[C@@H](COc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585848 562995129 /nfs/dbraw/zinc/99/51/29/562995129.db2.gz LQXFZCGWDUOTIA-HOTGVXAUSA-N 1 0 447.503 1.736 1 0 IDAFRO Nc1nc(N2CC[N@@H+]3C[C@@H](COc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585844 562995184 /nfs/dbraw/zinc/99/51/84/562995184.db2.gz KHVFGJJNDRNHLI-HOTGVXAUSA-N 1 0 447.503 1.736 1 0 IDAFRO CCCn1nnn(CC[NH+]2CCC(COC)(N(C(=O)CC)c3ccccc3)CC2)c1=O ZINC000026381545 563031467 /nfs/dbraw/zinc/03/14/67/563031467.db2.gz JEYSRQUNMALXOA-UHFFFAOYSA-N 1 0 430.553 1.774 1 0 IDAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCCn2nnn(CC)c2=O)CC1 ZINC000026388541 563031652 /nfs/dbraw/zinc/03/16/52/563031652.db2.gz JVZYLKRZXFUJDH-UHFFFAOYSA-N 1 0 430.553 1.774 1 0 IDAFRO CC[C@@H](C)[C@H](NC(=O)c1cccc(C[NH3+])c1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO ZINC000026740930 563036229 /nfs/dbraw/zinc/03/62/29/563036229.db2.gz LXJSHWJYJOFWTE-FHZYATBESA-N 1 0 439.556 1.969 1 0 IDAFRO COc1ccccc1OC[C@@H](O)C[NH2+]CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1 ZINC000027104403 563039808 /nfs/dbraw/zinc/03/98/08/563039808.db2.gz LXDCNDLUKHSICP-QAPCUYQASA-N 1 0 440.500 1.523 1 0 IDAFRO CNC(=O)COc1ccccc1OC[C@H](O)C[NH2+]CCNC(=O)Cc1ccccc1Cl ZINC000027181474 563040108 /nfs/dbraw/zinc/04/01/08/563040108.db2.gz HTHKGFHQTSWDSF-QGZVFWFLSA-N 1 0 449.935 1.153 1 0 IDAFRO Cn1c2[nH]c(=O)n(CCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c2c(=O)n(C)c1=O ZINC000028652789 563061219 /nfs/dbraw/zinc/06/12/19/563061219.db2.gz CGFQYESPMKJYLK-UHFFFAOYSA-N 1 0 446.939 1.395 1 0 IDAFRO C[C@@H]1C[C@@H]1CNc1cc(C(=O)N[C@H](C[NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)n1 ZINC000028953540 563069933 /nfs/dbraw/zinc/06/99/33/563069933.db2.gz YVDYUARNOWTGPV-LZQZEXGQSA-N 1 0 445.589 1.845 1 0 IDAFRO COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(C)(=O)=O)c1 ZINC000028968567 563071184 /nfs/dbraw/zinc/07/11/84/563071184.db2.gz KWACLJKGSSGOOC-LEWJYISDSA-N 1 0 434.558 1.308 1 0 IDAFRO COCCCNC(=O)COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1 ZINC000029469834 563080517 /nfs/dbraw/zinc/08/05/17/563080517.db2.gz CDJPHXFGQINKJL-LJQANCHMSA-N 1 0 432.517 1.626 1 0 IDAFRO CC(C)(CO)NC(=O)COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000029479274 563081020 /nfs/dbraw/zinc/08/10/20/563081020.db2.gz APBLTTBDMZERMM-SFHVURJKSA-N 1 0 432.517 1.361 1 0 IDAFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CNc4ccc(C[NH3+])cc4)C3)[C@H](C)[C@H]12 ZINC000034013119 563085340 /nfs/dbraw/zinc/08/53/40/563085340.db2.gz GRENURBRZXUJTL-QKZKPRJSSA-N 1 0 446.573 1.175 1 0 IDAFRO C[N@@H+]1CCN(c2ccnc(-n3ccnc3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000035273985 563089754 /nfs/dbraw/zinc/08/97/54/563089754.db2.gz GSOOHDJMKOKFNJ-QGZVFWFLSA-N 1 0 435.488 1.218 1 0 IDAFRO Cn1nc(C(N)=O)c2c1-c1nc(NCc3cccc(N4CC[NH+](C)CC4)c3)ncc1CC2 ZINC000045387634 563133910 /nfs/dbraw/zinc/13/39/10/563133910.db2.gz HOJYIPVBRINFGF-UHFFFAOYSA-N 1 0 432.532 1.439 1 0 IDAFRO C[NH+](C)CCNc1ncnc2c1ncn2[C@H]1CN(CCc2ccccc2)C[C@@H](CO)O1 ZINC000061908648 563149060 /nfs/dbraw/zinc/14/90/60/563149060.db2.gz WCWBSFPCGODGID-RBUKOAKNSA-N 1 0 425.537 1.234 3 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2cccnc21)C(C)C ZINC000064654156 563156599 /nfs/dbraw/zinc/15/65/99/563156599.db2.gz ZZOADACMNMEUIP-SNRMKQJTSA-N 1 0 425.533 1.913 1 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1cccc2ccccc21)[C@H](C)O)C(C)C ZINC000064715120 563156697 /nfs/dbraw/zinc/15/66/97/563156697.db2.gz LBSZRYRYTDUODV-SLUIBLPYSA-N 1 0 428.533 1.393 1 0 IDAFRO [NH3+][C@@H](CC(=O)N1CCS[C@H]1C(=O)NCc1ccncc1)Cc1cc(F)c(F)cc1F ZINC000066066647 563157226 /nfs/dbraw/zinc/15/72/26/563157226.db2.gz CJSHFPGMMMDUQX-VLIAUNLRSA-N 1 0 438.475 1.977 1 0 IDAFRO C[C@H](CC(=O)N1CCN(c2cc[nH+]cc2)CC1)NS(=O)(=O)c1cccc2nonc21 ZINC000082158433 563174003 /nfs/dbraw/zinc/17/40/03/563174003.db2.gz ARSCHRPBLGLOGT-CQSZACIVSA-N 1 0 430.490 1.024 1 0 IDAFRO O=C(C1CN(S(=O)(=O)c2cccnc2Cl)C1)N1C[C@H]2CN(c3cc[nH+]cc3)C[C@@H]2C1 ZINC000084671714 563175360 /nfs/dbraw/zinc/17/53/60/563175360.db2.gz RRSOPWASYVJQPK-HUUCEWRRSA-N 1 0 447.948 1.345 1 0 IDAFRO O=C(C1CN(S(=O)(=O)c2cccc3nsnc32)C1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000084672128 563175489 /nfs/dbraw/zinc/17/54/89/563175489.db2.gz APBJGJLFJDPSAH-UHFFFAOYSA-N 1 0 444.542 1.056 1 0 IDAFRO O=C(C1CN(S(=O)(=O)c2ccc3occc3c2)C1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000084671986 563175492 /nfs/dbraw/zinc/17/54/92/563175492.db2.gz CWYLFPFNCFKYAI-UHFFFAOYSA-N 1 0 426.498 1.797 1 0 IDAFRO O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)[NH2+]C[C@H]1CCC(=O)N1 ZINC000095556755 563181500 /nfs/dbraw/zinc/18/15/00/563181500.db2.gz BNZPVFLWMDGDAP-UXHICEINSA-N 1 0 431.496 1.855 1 0 IDAFRO CC(=O)N[C@H]1CCN(c2ccc(C3=[NH+]O[C@H](CNS(=O)(=O)C(C)C)C3)cc2F)C1 ZINC000095921016 563195024 /nfs/dbraw/zinc/19/50/24/563195024.db2.gz XCANXEILGPMNGT-HOTGVXAUSA-N 1 0 426.514 1.361 1 0 in-vitro IDAFRO O=C(c1ccccc1)N(CCCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1 ZINC000096926905 563198067 /nfs/dbraw/zinc/19/80/67/563198067.db2.gz KNCUAOLJTIQUNS-UEQSERJNSA-N 1 0 448.604 1.781 1 0 IDAFRO CC(C)(C)NC(=O)N(CCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1 ZINC000096926912 563198152 /nfs/dbraw/zinc/19/81/52/563198152.db2.gz GFBNIASMQRMEDU-PLACYPQZSA-N 1 0 443.629 1.449 1 0 IDAFRO Nc1[nH]c2cc3c(cc2[nH+]1)N(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)CCC3 ZINC000003779346 132267878 /nfs/dbraw/zinc/26/78/78/132267878.db2.gz AIIOEPGQXVDMBH-UHFFFAOYSA-N 1 0 426.546 1.692 1 0 IDAFRO Cc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)sc2n1 ZINC000003960217 562940082 /nfs/dbraw/zinc/94/00/82/562940082.db2.gz PNKOOWZWQWLUHD-HLLBOEOZSA-N 1 0 432.594 1.912 3 0 IDAFRO Cc1sc2nc(SCCC[NH+]3CCN(c4ncccn4)CC3)n(N)c(=O)c2c1C ZINC000012356289 562981318 /nfs/dbraw/zinc/98/13/18/562981318.db2.gz FBVVCNRRXMQYPZ-UHFFFAOYSA-N 1 0 431.591 1.883 1 0 IDAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CC(=O)N3CCc4ccccc4[C@@H]23)CC1 ZINC000013555142 562993094 /nfs/dbraw/zinc/99/30/94/562993094.db2.gz QRCXGXWDRYKEMU-QPMDMUMRSA-N 1 0 438.572 1.757 1 0 IDAFRO C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)NCC[NH+]2CCCC2)cc1Cl)C(F)(F)F ZINC000013808765 563008875 /nfs/dbraw/zinc/00/88/75/563008875.db2.gz QGVSLEINXMWQMT-OAHLLOKOSA-N 1 0 443.875 1.966 1 0 IDAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(N)=O)cc3)CC2)ccc1O ZINC000013862649 563013090 /nfs/dbraw/zinc/01/30/90/563013090.db2.gz SKQVEPBWSASIEZ-FQEVSTJZSA-N 1 0 448.545 1.155 1 0 IDAFRO C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 ZINC000014948477 563015567 /nfs/dbraw/zinc/01/55/67/563015567.db2.gz MDVHQIPDBSXOAI-BHDSKKPTSA-N 1 0 445.904 1.763 1 0 IDAFRO C[N@H+](CCOc1ccccc1)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC000026272031 563030431 /nfs/dbraw/zinc/03/04/31/563030431.db2.gz FEJYIVNEBRKFED-UHFFFAOYSA-N 1 0 426.560 1.966 1 0 IDAFRO COc1ccccc1OC[C@H](O)C[NH2+]CCC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1 ZINC000027102938 563039786 /nfs/dbraw/zinc/03/97/86/563039786.db2.gz RMHROCLIZFLEFN-GOSISDBHSA-N 1 0 440.500 1.667 1 0 IDAFRO COc1ccccc1OC[C@H](O)C[NH2+]CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1 ZINC000027104407 563039797 /nfs/dbraw/zinc/03/97/97/563039797.db2.gz LXDCNDLUKHSICP-CRAIPNDOSA-N 1 0 440.500 1.523 1 0 IDAFRO C[C@@H](CN1CCC(NC(=O)c2ccccc2)CC1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1 ZINC000027744592 563046561 /nfs/dbraw/zinc/04/65/61/563046561.db2.gz FODZPYTWMJOXDL-KSFYIVLOSA-N 1 0 440.544 1.397 1 0 IDAFRO C[C@@H](CN1CCC(NC(=O)c2ccccc2)CC1)[NH2+]C[C@H](O)c1ccc(O)c(C(N)=O)c1 ZINC000027744609 563046578 /nfs/dbraw/zinc/04/65/78/563046578.db2.gz FODZPYTWMJOXDL-AOMKIAJQSA-N 1 0 440.544 1.397 1 0 IDAFRO CC[C@@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1CC[NH2+]CCO ZINC000027981264 563048572 /nfs/dbraw/zinc/04/85/72/563048572.db2.gz FQDACYMEFXKAFU-XMMPIXPASA-N 1 0 435.480 1.204 1 0 IDAFRO O=C(OC[C@@H](NC[C@H]1[NH2+]C[C@H](O)[C@@H]1O)c1ccccc1)c1cccc(Br)c1 ZINC000028467600 563055336 /nfs/dbraw/zinc/05/53/36/563055336.db2.gz RDTQNPFZSHBWHD-AKHDSKFASA-N 1 0 435.318 1.630 1 0 IDAFRO O=C(NC[C@@H](NC[C@H]1[NH2+]C[C@H](O)[C@@H]1O)c1ccccc1)c1cccc(Br)c1 ZINC000028473544 563055670 /nfs/dbraw/zinc/05/56/70/563055670.db2.gz SKFWLOWKPLIHHW-AKHDSKFASA-N 1 0 434.334 1.203 1 0 IDAFRO COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCC[NH+]4CCCCC4)ccc3c2=O)c1 ZINC000028641119 563060263 /nfs/dbraw/zinc/06/02/63/563060263.db2.gz ISRIWKVGGLFNBT-UHFFFAOYSA-N 1 0 436.512 1.962 1 0 IDAFRO CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000028652698 563061203 /nfs/dbraw/zinc/06/12/03/563061203.db2.gz WHXRJWMQGMTYSN-UHFFFAOYSA-N 1 0 440.548 1.435 1 0 IDAFRO C[C@H](Cc1ccc(OCc2nonc2C(N)=O)cc1)[NH2+]C[C@H](O)c1cc(O)cc(O)c1 ZINC000028711810 563062783 /nfs/dbraw/zinc/06/27/83/563062783.db2.gz GSYYODOVGIEFQO-BLVKFPJESA-N 1 0 428.445 1.413 1 0 IDAFRO Nn1c(=O)c2cc(F)c(N3CC[C@@H]([NH3+])C3)c(Cl)c2n(-c2ccc(F)cc2F)c1=O ZINC000028884370 563067912 /nfs/dbraw/zinc/06/79/12/563067912.db2.gz DKUKECQUYDPAOG-SECBINFHSA-N 1 0 425.798 1.474 1 0 IDAFRO CC(C)Nc1ncc(-c2cc(N)cc(N)c2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000028964124 563070956 /nfs/dbraw/zinc/07/09/56/563070956.db2.gz QSQHURJFJLCPEH-UHFFFAOYSA-N 1 0 448.531 1.495 1 0 IDAFRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@H](O)C[C@@H]([NH3+])CC(C)C)C(C)C ZINC000029232190 563077005 /nfs/dbraw/zinc/07/70/05/563077005.db2.gz RCZVWNRAXBXPPY-IIZPIQPGSA-N 1 0 449.592 1.542 1 0 IDAFRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@@H](O)C[C@H]([NH3+])CC(C)C)C(C)C ZINC000029232196 563077022 /nfs/dbraw/zinc/07/70/22/563077022.db2.gz RCZVWNRAXBXPPY-AQCRLBJHSA-N 1 0 449.592 1.542 1 0 IDAFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000029414189 563080037 /nfs/dbraw/zinc/08/00/37/563080037.db2.gz AGYSNVXNSYIFAY-SFTDATJTSA-N 1 0 440.544 1.020 1 0 IDAFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(C)(C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000029462236 563080183 /nfs/dbraw/zinc/08/01/83/563080183.db2.gz RHJLFEXXEGOUHX-RTWAWAEBSA-N 1 0 440.544 1.020 1 0 IDAFRO CCCS(=O)(=O)NCCN([C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O ZINC000029481279 563081154 /nfs/dbraw/zinc/08/11/54/563081154.db2.gz CJTLTQKZMMVFDH-MJGOQNOKSA-N 1 0 429.608 1.339 1 0 IDAFRO O=c1cc(-c2ccccc2)oc2cc(OC[C@@H](O)C[NH2+][C@@H]3CCS(=O)(=O)C3)ccc12 ZINC000029551026 563081898 /nfs/dbraw/zinc/08/18/98/563081898.db2.gz KJXXTBHKQXLZNL-SJORKVTESA-N 1 0 429.494 1.976 1 0 IDAFRO CCCn1c2[nH]c([C@H]3CCC[C@H]3C(=O)N(C)CC[NH+](C)C)nc2c(=O)n(CCC)c1=O ZINC000029560547 563082329 /nfs/dbraw/zinc/08/23/29/563082329.db2.gz AMDKNJXHYHSSLT-JKSUJKDBSA-N 1 0 432.569 1.610 1 0 IDAFRO C[NH2+][C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ncccc2c1)C(C)C ZINC000036389200 563094954 /nfs/dbraw/zinc/09/49/54/563094954.db2.gz NKUCFAOLRPHEKK-CDHQVMDDSA-N 1 0 425.533 1.913 3 0 IDAFRO C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ncccc2c1)C(C)C ZINC000036389201 563095062 /nfs/dbraw/zinc/09/50/62/563095062.db2.gz NKUCFAOLRPHEKK-XPGWFJOJSA-N 1 0 425.533 1.913 3 0 IDAFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](Cc4ccc(C[NH3+])cc4)C3)[C@H](C)[C@H]12 ZINC000040632189 563105618 /nfs/dbraw/zinc/10/56/18/563105618.db2.gz MTSXLWMUMULHAP-XXYRGVMWSA-N 1 0 431.558 1.305 1 0 IDAFRO O=C([C@@H]1C[C@H](N2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[NH2+]1)N1CCC(F)(F)C1 ZINC000040897657 563110650 /nfs/dbraw/zinc/11/06/50/563110650.db2.gz QNOWAPZUTKPHLM-GJZGRUSLSA-N 1 0 433.425 1.821 1 0 IDAFRO CC(=O)N[C@@H]1CSc2ccccc2N(CCC(=O)NCc2ccc(C(N)=[NH2+])cc2)C1=O ZINC000043015084 563116851 /nfs/dbraw/zinc/11/68/51/563116851.db2.gz WJXOWOUXVFOYQG-QGZVFWFLSA-N 1 0 439.541 1.621 1 0 IDAFRO Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@H]4CC[NH2+]C4)CC3)c2)n[nH]c1=O ZINC000045354835 563132521 /nfs/dbraw/zinc/13/25/21/563132521.db2.gz SPTBVSCVCJAIRX-KRWDZBQOSA-N 1 0 441.507 1.011 1 0 IDAFRO C[NH+]1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3cccs3)C[C@@H](CO)O2)CC1 ZINC000061897122 563147508 /nfs/dbraw/zinc/14/75/08/563147508.db2.gz IZWYIKLWITWLAA-DOTOQJQBSA-N 1 0 429.550 1.032 3 0 IDAFRO C[NH+](C)CCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H](CO)O1 ZINC000061907245 563148739 /nfs/dbraw/zinc/14/87/39/563148739.db2.gz FOTZMNCYQRBAIK-ZWKOTPCHSA-N 1 0 445.955 1.845 3 0 IDAFRO OCc1cc(OC[C@H](O)C[NH2+]C2CCN(c3ncnc4ccsc43)CC2)ccc1O ZINC000064539947 563155153 /nfs/dbraw/zinc/15/51/53/563155153.db2.gz QDRWSPZEWFBUHM-MRXNPFEDSA-N 1 0 430.530 1.888 1 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2cnccc21)C(C)C ZINC000064638000 563156564 /nfs/dbraw/zinc/15/65/64/563156564.db2.gz AHJPZEIOFFEPPD-YSSFQJQWSA-N 1 0 425.533 1.913 1 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(C(=O)Cc2ccccc2)C1)C1CCCCC1 ZINC000082152387 563173340 /nfs/dbraw/zinc/17/33/40/563173340.db2.gz QBQUBJUVXAGSSR-XJABCFGWSA-N 1 0 428.577 1.619 1 0 IDAFRO O=C(C1CN(S(=O)(=O)c2cccc(F)c2)C1)N1C[C@H]2CN(c3cc[nH+]cc3)C[C@@H]2C1 ZINC000084671711 563175345 /nfs/dbraw/zinc/17/53/45/563175345.db2.gz RXPJVTBLSXCOKJ-HZPDHXFCSA-N 1 0 430.505 1.436 1 0 IDAFRO O=C(CN1CCC[N@H+](Cc2ccccc2)CC1)Nc1ccc2c(c1)CCc1n[nH]c(=O)n1-2 ZINC000084690090 563176330 /nfs/dbraw/zinc/17/63/30/563176330.db2.gz JDPMZWDKLFNDQU-UHFFFAOYSA-N 1 0 432.528 1.806 1 0 IDAFRO CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCC[NH+](C)C)C(=O)N1Cc1ccc(F)cc1 ZINC000095604629 563193807 /nfs/dbraw/zinc/19/38/07/563193807.db2.gz NXLMSUFNOJHBMA-GOSISDBHSA-N 1 0 432.540 1.994 3 0 IDAFRO [NH3+]CCCCCC(=O)N1C[C@H](O)[C@@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1 ZINC000096270001 563196675 /nfs/dbraw/zinc/19/66/75/563196675.db2.gz YCFYJKAEYSCLCW-SFTDATJTSA-N 1 0 447.557 1.848 1 0 IDAFRO CNC(=[NH2+])N[C@H](CCCC(=O)C=C(O)CCc1ccc(O)c(OC)c1)CCn1ccnc1 ZINC000085627082 291322493 /nfs/dbraw/zinc/32/24/93/291322493.db2.gz AOMABGQZOFHSSW-GOSISDBHSA-O 1 0 444.556 1.850 1 0 biogenic,in-vitro IDAFRO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C[N@@H+]2CC[C@H](O)C2)C1 ZINC000000591900 562918298 /nfs/dbraw/zinc/91/82/98/562918298.db2.gz LHUIHXOQXLITOP-GJZGRUSLSA-N 1 0 430.332 1.882 1 0 IDAFRO C[NH2+]Cc1ccc([C@H]2C[C@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[NH2+]2)cc1 ZINC000004394068 562943222 /nfs/dbraw/zinc/94/32/22/562943222.db2.gz ZYCHALGBMHRNST-ZOQTURJOSA-N 1 0 431.558 1.696 1 0 IDAFRO CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1 ZINC000013526050 562991610 /nfs/dbraw/zinc/99/16/10/562991610.db2.gz VAHZBDOLKHNQEE-CVEARBPZSA-N 1 0 446.577 1.778 1 0 IDAFRO COc1cc(CC(=O)N2CCC[C@H]2C(=O)NCC2CCC([NH3+])CC2)cc(OC)c1OC ZINC000013555135 562993031 /nfs/dbraw/zinc/99/30/31/562993031.db2.gz PMXVGHZKNTWSIH-VJFUWPCTSA-N 1 0 433.549 1.880 1 0 IDAFRO CNC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)NS(=O)(=O)c1c(C)cc(OC)c(C)c1C ZINC000013782875 563006980 /nfs/dbraw/zinc/00/69/80/563006980.db2.gz GLZBSYJFCDWJCM-KRWDZBQOSA-N 1 0 432.546 1.540 1 0 IDAFRO CC(C)C[C@H](NC(=O)c1ccc(C[NH3+])cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO ZINC000013818733 563009732 /nfs/dbraw/zinc/00/97/32/563009732.db2.gz LLNRGZBDXFVPFY-VXKWHMMOSA-N 1 0 439.556 1.969 1 0 IDAFRO CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)cc1 ZINC000014948500 563015555 /nfs/dbraw/zinc/01/55/55/563015555.db2.gz WTLFRZGLMDADRS-XIRDDKMYSA-N 1 0 436.509 1.922 1 0 IDAFRO COc1cc(-c2nc3nc(N4CC[NH+](C)CC4)ccc3[nH]2)c(OC)c2nc(CO)n(C)c21 ZINC000018120391 563022272 /nfs/dbraw/zinc/02/22/72/563022272.db2.gz LOQPTSXAKNEIJO-UHFFFAOYSA-N 1 0 437.504 1.773 1 0 IDAFRO O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCC[N@@H+]1CCc2ccccc2C1 ZINC000020104794 563023613 /nfs/dbraw/zinc/02/36/13/563023613.db2.gz PXGSSQILISWJMF-UHFFFAOYSA-N 1 0 432.524 1.682 3 0 IDAFRO CCc1nn(CC(=O)NCCCN2CC[NH+](C)CC2)c(=O)c2cc3sc(C)cc3n21 ZINC000020384185 563024619 /nfs/dbraw/zinc/02/46/19/563024619.db2.gz XMNPZENMHCJLLV-UHFFFAOYSA-N 1 0 430.578 1.335 3 0 IDAFRO CCC[NH+]1CCN(CCCNC(=O)Cn2nc(CC)n3c4ccoc4cc3c2=O)CC1 ZINC000020416728 563024778 /nfs/dbraw/zinc/02/47/78/563024778.db2.gz ITPGMYDWGVREDN-UHFFFAOYSA-N 1 0 428.537 1.339 1 0 IDAFRO COc1ccc(-n2nnnc2S(C)(=O)=O)cc1CN[C@H]1CCC[NH2+][C@H]1c1ccccc1 ZINC000025972309 563027786 /nfs/dbraw/zinc/02/77/86/563027786.db2.gz LHCAJNSBYDLUII-ICSRJNTNSA-N 1 0 442.545 1.657 1 0 IDAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3ncc(C(N)=O)[nH]3)cc2)cc1OC ZINC000026018630 563028615 /nfs/dbraw/zinc/02/86/15/563028615.db2.gz YVKCFYLIBBWRFL-KRWDZBQOSA-N 1 0 440.500 1.765 1 0 IDAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCC[C@@H](Cc4ccccc4)C(=O)N32)[C@@H]1O ZINC000026280970 563030634 /nfs/dbraw/zinc/03/06/34/563030634.db2.gz PRGUFBXCVABQKF-SHUHUVMISA-N 1 0 427.549 1.181 1 0 IDAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2cc4c(cc2nc1-3)OC[C@@H](C[NH3+])O4 ZINC000026294043 563030977 /nfs/dbraw/zinc/03/09/77/563030977.db2.gz AVWQJQHAZRVJHL-ZLOXQWCVSA-N 1 0 435.436 1.178 1 0 IDAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+]([C@H](C)Cn2nnn(CC)c2=O)CC1 ZINC000026377241 563031177 /nfs/dbraw/zinc/03/11/77/563031177.db2.gz BKHYJILOADVNME-GOSISDBHSA-N 1 0 430.553 1.772 1 0 IDAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(N)nc4c3)C2=O)c1 ZINC000026660057 563034952 /nfs/dbraw/zinc/03/49/52/563034952.db2.gz CZZBZHWZQVAYPZ-KRWDZBQOSA-N 1 0 438.513 1.180 1 0 IDAFRO CS(=O)(=O)Nc1ccc(N2CC[NH+](C[C@H](O)CONC(C3CC3)C3CC3)CC2)cc1 ZINC000026726976 563035833 /nfs/dbraw/zinc/03/58/33/563035833.db2.gz CHTQMTFTQMLIBL-FQEVSTJZSA-N 1 0 438.594 1.251 1 0 IDAFRO COCCc1ccc(OC[C@H](O)C[NH2+]CCNC(=O)c2ccc(-n3ccnc3)cc2)cc1 ZINC000026734180 563036060 /nfs/dbraw/zinc/03/60/60/563036060.db2.gz UNEPTPUBKUXFLT-JOCHJYFZSA-N 1 0 438.528 1.821 1 0 IDAFRO [NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1ccccc1-n1cnnn1 ZINC000026820192 563036863 /nfs/dbraw/zinc/03/68/63/563036863.db2.gz XPIQDNKSOJHGEF-VQTJNVASSA-N 1 0 433.516 1.230 1 0 IDAFRO [NH3+][C@H](Cc1ccccn1)C(=O)N1CCC[C@H]1CC(=O)NCc1ccccc1-n1cncn1 ZINC000026821208 563036934 /nfs/dbraw/zinc/03/69/34/563036934.db2.gz 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440.504 1.255 1 0 IDAFRO CC1(C)N(O)C(c2ccc(OCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])cc2)[N+](=O)C1(C)C ZINC000029041350 563072081 /nfs/dbraw/zinc/07/20/81/563072081.db2.gz QTPMYFXGFVRXKJ-INIZCTEOSA-N 1 0 436.509 1.283 1 0 IDAFRO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C[C@H](O)C[C@@H]([NH3+])CC(C)C)C(C)C ZINC000029231424 563076909 /nfs/dbraw/zinc/07/69/09/563076909.db2.gz RCZVWNRAXBXPPY-GPQLQYNLSA-N 1 0 449.592 1.542 1 0 IDAFRO CC[C@@H](C)[C@H]([NH3+])C(=O)OC[C@@H](CCn1cnc2c1nc(N)[nH]c2=O)COC(=O)C(C)C ZINC000029489985 563081522 /nfs/dbraw/zinc/08/15/22/563081522.db2.gz FEBJVUUEYIIURT-RDBSUJKOSA-N 1 0 436.513 1.236 1 0 IDAFRO O=c1cc(-c2ccccc2)oc2cc(OC[C@@H](O)C[NH2+][C@H]3CCS(=O)(=O)C3)ccc12 ZINC000029551037 563081924 /nfs/dbraw/zinc/08/19/24/563081924.db2.gz KJXXTBHKQXLZNL-IRXDYDNUSA-N 1 0 429.494 1.976 1 0 IDAFRO O=c1cc(-c2ccccc2)oc2cc(OC[C@H](O)C[NH2+][C@@H]3CCS(=O)(=O)C3)ccc12 ZINC000029551031 563081949 /nfs/dbraw/zinc/08/19/49/563081949.db2.gz KJXXTBHKQXLZNL-IAGOWNOFSA-N 1 0 429.494 1.976 1 0 IDAFRO CC[NH+]1CCC(NC(=O)c2nc(N3CCN(c4ncccn4)CC3)c3nccn3c2C)CC1 ZINC000034867321 563088387 /nfs/dbraw/zinc/08/83/87/563088387.db2.gz ZFNJYBMCIAGANQ-UHFFFAOYSA-N 1 0 449.563 1.368 1 0 IDAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)C[C@H](NC(=O)C3CCCC3)C2=O)CC1 ZINC000036248171 563092374 /nfs/dbraw/zinc/09/23/74/563092374.db2.gz UQYZSIUSANRXGT-IBGZPJMESA-N 1 0 442.560 1.641 1 0 IDAFRO Cc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)N2CC[NH2+]CC2)[C@@H](C)O)nn1 ZINC000036386762 563094548 /nfs/dbraw/zinc/09/45/48/563094548.db2.gz AWRVUNQNVZTGLS-CTNGQTDRSA-N 1 0 436.601 1.567 3 0 IDAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccccc3)[C@H]21)C(C)(C)C ZINC000040380230 563099558 /nfs/dbraw/zinc/09/95/58/563099558.db2.gz IWYPEHHCCCPVAX-HHUCQEJWSA-N 1 0 428.577 1.935 1 0 IDAFRO O=C(NCc1ccccc1)[C@H]1O[C@H](C[NH2+]Cc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O ZINC000040402303 563100988 /nfs/dbraw/zinc/10/09/88/563100988.db2.gz OCYBJGHRFYAIBB-YRXWBPOGSA-N 1 0 425.312 1.889 1 0 IDAFRO CCC[NH2+][C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000040520693 563104409 /nfs/dbraw/zinc/10/44/09/563104409.db2.gz DULOCGCCMRABHS-PVHGPHFFSA-N 1 0 448.516 1.049 1 0 IDAFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](Cc4ccc(C[NH3+])cc4)C3)[C@H](C)[C@H]12 ZINC000040620181 563105667 /nfs/dbraw/zinc/10/56/67/563105667.db2.gz MTSXLWMUMULHAP-QKZKPRJSSA-N 1 0 431.558 1.305 1 0 IDAFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](c4ccc(CC[NH3+])cc4)C3)[C@H](C)[C@H]12 ZINC000040639849 563105766 /nfs/dbraw/zinc/10/57/66/563105766.db2.gz FMWVTBDMPSAOBQ-ZOQTURJOSA-N 1 0 431.558 1.478 1 0 IDAFRO CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CN4CC[NH2+]CC4)ccc3N2C1 ZINC000045350706 563132289 /nfs/dbraw/zinc/13/22/89/563132289.db2.gz ZNHIRXDMZQBJSF-INIZCTEOSA-N 1 0 445.589 1.186 1 0 IDAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCCC[NH3+] ZINC000064514061 563154210 /nfs/dbraw/zinc/15/42/10/563154210.db2.gz SIQSECRRZGQBGZ-IEZWGBDMSA-N 1 0 435.569 1.739 1 0 IDAFRO [NH3+][C@@H](CC(=O)N1CCS[C@@H]1C(=O)NCc1ccncc1)Cc1cc(F)c(F)cc1F ZINC000066066646 563157199 /nfs/dbraw/zinc/15/71/99/563157199.db2.gz CJSHFPGMMMDUQX-JLTOFOAXSA-N 1 0 438.475 1.977 1 0 IDAFRO OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[N@@H+]1CCCCCCOc1c(F)c(F)c(F)c(F)c1F ZINC000095552518 563180856 /nfs/dbraw/zinc/18/08/56/563180856.db2.gz JYEBATDYXTUFEW-OBSGGCNASA-N 1 0 429.382 1.081 1 0 IDAFRO CC(C)(C)CC(=O)N(CCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1 ZINC000095602788 563193300 /nfs/dbraw/zinc/19/33/00/563193300.db2.gz LXVIWWDTUQYPOY-IRMYBRCSSA-N 1 0 442.641 1.904 1 0 IDAFRO C[C@@H]1CCCC[C@@H]1N(CCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C(=O)C(C)(C)C ZINC000095603903 563193566 /nfs/dbraw/zinc/19/35/66/563193566.db2.gz PLSPMZJKVLVKBQ-RKYRPXKFSA-N 1 0 442.641 1.759 1 0 IDAFRO O=C1CN(CCCC[NH+]2CCN(c3cccc4c3COC=CO4)CC2)C(=O)[C@H]2CCCN12 ZINC000095607679 563194143 /nfs/dbraw/zinc/19/41/43/563194143.db2.gz OLUSTZZUPLOXMW-OAQYLSRUSA-N 1 0 440.544 1.802 1 0 IDAFRO CN(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCC[NH3+])C(N)=O)cc1 ZINC000096909405 563197713 /nfs/dbraw/zinc/19/77/13/563197713.db2.gz UBJQAFORORRPEQ-SFTDATJTSA-N 1 0 439.560 1.193 1 0 IDAFRO CC[N@@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@@H]7O[C@@]6(OC)C[C@@](O)([C@@H]75)[C@@H]([C@H](OC)[C@@H]32)[C@@H]14 ZINC000070454122 291321410 /nfs/dbraw/zinc/32/14/10/291321410.db2.gz HURGDYWDOUPLCK-VSSUUBIGSA-N 1 0 449.588 1.522 1 0 biogenic,in-vitro IDAFRO O=C(NCC[N@@H+]1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCCC2)CC1 ZINC000020686372 526323328 /nfs/dbraw/zinc/32/33/28/526323328.db2.gz QJYWHSYAVOGDEA-UHFFFAOYSA-N 1 0 434.606 1.604 3 0 IDAFRO COc1ccc(S(=O)(=O)Oc2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CC[NH3+] ZINC000001550215 562922860 /nfs/dbraw/zinc/92/28/60/562922860.db2.gz VXACZPMCEIJXIK-UHFFFAOYSA-N 1 0 440.474 1.776 1 0 IDAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2cc3c(cc2c1CC[NH3+])OCO3 ZINC000003794760 562938139 /nfs/dbraw/zinc/93/81/39/562938139.db2.gz VWDMDZKNACPQQN-QHCPKHFHSA-N 1 0 435.436 1.310 1 0 IDAFRO Cc1cc(=O)n2nc(N3CCC[C@H]3C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)sc2n1 ZINC000003960233 562940126 /nfs/dbraw/zinc/94/01/26/562940126.db2.gz PNKOOWZWQWLUHD-UXLLHSPISA-N 1 0 432.594 1.912 3 0 IDAFRO COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OCc1ccccc1 ZINC000005957685 562945516 /nfs/dbraw/zinc/94/55/16/562945516.db2.gz UIESYHDNHVGZRB-IRXDYDNUSA-N 1 0 435.525 1.249 1 0 IDAFRO Nc1nc(N2CC[N@@H+]3C[C@H](COc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585850 562995095 /nfs/dbraw/zinc/99/50/95/562995095.db2.gz LQXFZCGWDUOTIA-CVEARBPZSA-N 1 0 447.503 1.736 1 0 IDAFRO O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccon3)s2)CCN1CCNc1cc[nH+]cc1 ZINC000025982461 563027984 /nfs/dbraw/zinc/02/79/84/563027984.db2.gz CRGKKHZSTBBBTA-HNNXBMFYSA-N 1 0 433.515 1.789 1 0 IDAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCC[C@H](Cc4ccccc4)C(=O)N32)[C@@H]1O ZINC000026280976 563030734 /nfs/dbraw/zinc/03/07/34/563030734.db2.gz PRGUFBXCVABQKF-PEXPKUBFSA-N 1 0 427.549 1.181 1 0 IDAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4cccnc4s3)C2=O)c1 ZINC000026652737 563034705 /nfs/dbraw/zinc/03/47/05/563034705.db2.gz SKJBLMYZIUFJJM-HNNXBMFYSA-N 1 0 429.527 1.660 1 0 IDAFRO COc1ccccc1OC[C@H](O)C[NH2+]CC(=O)Nc1ccc(C2=NNC(=O)C[C@@H]2C)cc1 ZINC000027104399 563039773 /nfs/dbraw/zinc/03/97/73/563039773.db2.gz LXDCNDLUKHSICP-MAUKXSAKSA-N 1 0 440.500 1.523 1 0 IDAFRO COc1ccccc1OC[C@@H](O)C[NH2+]CC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1 ZINC000027105907 563039881 /nfs/dbraw/zinc/03/98/81/563039881.db2.gz IVHMRKVRLRDQTD-KRWDZBQOSA-N 1 0 426.473 1.277 1 0 IDAFRO COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4cc[nH+]cc4)CC3)CC2)cc1 ZINC000027549275 563043441 /nfs/dbraw/zinc/04/34/41/563043441.db2.gz PABREVOONNLKFY-UHFFFAOYSA-N 1 0 444.557 1.840 1 0 IDAFRO O=C(NC(=O)c1ccc(F)cc1)NC1CC[NH+](C[C@@H](O)[C@@H]2COc3ccccc3O2)CC1 ZINC000027984068 563048673 /nfs/dbraw/zinc/04/86/73/563048673.db2.gz MIMQUBLOLPQHPP-NQIIRXRSSA-N 1 0 443.475 1.930 1 0 IDAFRO C[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(-c2ccccc2F)c3=O)CC1 ZINC000028639631 563060091 /nfs/dbraw/zinc/06/00/91/563060091.db2.gz QGTAZFIUSCRENK-UHFFFAOYSA-N 1 0 439.491 1.185 1 0 IDAFRO CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC[NH+]1CCN(c2ccccc2)CC1 ZINC000028652662 563061212 /nfs/dbraw/zinc/06/12/12/563061212.db2.gz HIWZDJQEQMOAIM-UHFFFAOYSA-N 1 0 426.521 1.045 1 0 IDAFRO C[C@H](Cc1ccc(OCc2nonc2C(N)=O)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1 ZINC000028711808 563062778 /nfs/dbraw/zinc/06/27/78/563062778.db2.gz GSYYODOVGIEFQO-CWTRNNRKSA-N 1 0 428.445 1.413 1 0 IDAFRO Cc1cc(COc2ccc(C(=O)N[C@@H]3C[NH2+]C[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1 ZINC000028897358 563068824 /nfs/dbraw/zinc/06/88/24/563068824.db2.gz CVQRCKDPFUCDTJ-YKSBVNFPSA-N 1 0 445.479 1.402 1 0 IDAFRO Cc1cc(COc2ccc(C(=O)N[C@@H]3C[NH2+]C[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1 ZINC000028898232 563068854 /nfs/dbraw/zinc/06/88/54/563068854.db2.gz CVQRCKDPFUCDTJ-HYBUGGRVSA-N 1 0 445.479 1.402 1 0 IDAFRO CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCOc2c(N3CC[NH2+]CC3)cccc21 ZINC000028948462 563069344 /nfs/dbraw/zinc/06/93/44/563069344.db2.gz OUPMFRLUSYJLTJ-UHFFFAOYSA-N 1 0 437.543 1.087 1 0 IDAFRO CC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000029416999 563080156 /nfs/dbraw/zinc/08/01/56/563080156.db2.gz RHJLFEXXEGOUHX-NHCUHLMSSA-N 1 0 440.544 1.020 1 0 IDAFRO CCCS(=O)(=O)N(CCNS(=O)(=O)CC)[C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1 ZINC000029475981 563080799 /nfs/dbraw/zinc/08/07/99/563080799.db2.gz IEUMNXJRRJSBDU-QUCCMNQESA-N 1 0 443.635 1.729 1 0 IDAFRO CCCC(=O)OC[C@@H](CCn1cnc2c1nc(N)[nH]c2=O)COC(=O)[C@@H]([NH3+])[C@H](C)CC ZINC000029484728 563081272 /nfs/dbraw/zinc/08/12/72/563081272.db2.gz AWQICHCIONKAKT-NFAWXSAZSA-N 1 0 436.513 1.380 1 0 IDAFRO CC(C)=CCn1c(O[C@@H]2CC[NH2+]C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000034643456 563086805 /nfs/dbraw/zinc/08/68/05/563086805.db2.gz DCHXUYKURCFYFH-QGZVFWFLSA-N 1 0 437.500 1.487 1 0 IDAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCC[C@@H](Cc4ccccc4)C(=O)N32)[C@H]1O ZINC000036107576 563091097 /nfs/dbraw/zinc/09/10/97/563091097.db2.gz PRGUFBXCVABQKF-ZLGIVVLRSA-N 1 0 427.549 1.181 1 0 IDAFRO CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CC[NH2+]CC1)C(=O)OCc1ccccc1 ZINC000036378344 563093593 /nfs/dbraw/zinc/09/35/93/563093593.db2.gz WDPGJZVOJDOKPT-KRWDZBQOSA-N 1 0 427.505 1.343 3 0 IDAFRO C[NH2+]Cc1ccc([C@H]2C[C@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[NH2+]2)s1 ZINC000040505434 563104298 /nfs/dbraw/zinc/10/42/98/563104298.db2.gz JAWFDJISKQAKMD-NDKQOTDYSA-N 1 0 437.587 1.757 1 0 IDAFRO O=C(OC[C@H](NC[C@H]1[NH2+]C[C@H](O)[C@@H]1O)c1ccccc1)c1cccc(Br)c1 ZINC000040540346 563104493 /nfs/dbraw/zinc/10/44/93/563104493.db2.gz RDTQNPFZSHBWHD-YDZRNGNQSA-N 1 0 435.318 1.630 1 0 IDAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc(N(C)S(=O)(=O)N(C)C)c(Cl)cc1OC ZINC000040639264 563105779 /nfs/dbraw/zinc/10/57/79/563105779.db2.gz LUDHLPOXGZNHFT-CYBMUJFWSA-N 1 0 432.974 1.805 1 0 IDAFRO CN(C)C(=O)c1ccc2c(c1)C(=CNc1ccc(N3CC[NH+](C)CC3)cc1)C(=O)NC2=O ZINC000045497962 563134644 /nfs/dbraw/zinc/13/46/44/563134644.db2.gz FTTXXBANKVBARF-QNGOZBTKSA-N 1 0 433.512 1.863 1 0 IDAFRO CC(C)Oc1ccc2ccccc2c1C[NH2+]C[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000061922379 563149395 /nfs/dbraw/zinc/14/93/95/563149395.db2.gz WJWHWTZXIMWUMK-ZHHKINOHSA-N 1 0 440.500 1.175 3 0 IDAFRO Cc1cc(S(=O)(=O)N2CC(C(=O)N3CCN(c4cc[nH+]cc4)CC3)C2)cnc1Cl ZINC000084687711 563175858 /nfs/dbraw/zinc/17/58/58/563175858.db2.gz YEOLWLULFWGOCV-UHFFFAOYSA-N 1 0 435.937 1.408 1 0 IDAFRO COc1ccc(CNC(=O)CCCNS(=O)(=O)c2ccc(C(N)=[NH2+])cc2)cc1OC ZINC000095566213 563183501 /nfs/dbraw/zinc/18/35/01/563183501.db2.gz QEIYSZMXNVJWBM-UHFFFAOYSA-N 1 0 434.518 1.363 1 0 IDAFRO CC(C)(C)C(=O)N(CCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1 ZINC000095601928 563192973 /nfs/dbraw/zinc/19/29/73/563192973.db2.gz DWMQGQSPNDGKJC-PLACYPQZSA-N 1 0 428.614 1.513 1 0 IDAFRO C[C@H]1CCCC[C@H]1N(CCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C(=O)C(C)(C)C ZINC000095603906 563193551 /nfs/dbraw/zinc/19/35/51/563193551.db2.gz PLSPMZJKVLVKBQ-SPZHGEQOSA-N 1 0 442.641 1.759 1 0 IDAFRO Nc1ccc(C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])cc1NC(=O)[C@@H]([NH3+])CCc1ccccc1 ZINC000096283137 563197215 /nfs/dbraw/zinc/19/72/15/563197215.db2.gz XPUCDWKMNQBXIH-OALUTQOASA-N 1 0 441.532 1.479 1 0 in-vitro IDAFRO C[NH2+]CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O ZINC000096909251 563197769 /nfs/dbraw/zinc/19/77/69/563197769.db2.gz BRRSUUJUAISHKS-SFTDATJTSA-N 1 0 440.544 1.884 1 0 IDAFRO CCCNC(=O)N(CCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1 ZINC000096926911 563198025 /nfs/dbraw/zinc/19/80/25/563198025.db2.gz SEZFQHFNLSCDPB-PLACYPQZSA-N 1 0 429.602 1.060 1 0 IDAFRO