smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C[C@@H](C[NH+]2CCC(O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000030883419 291388647 /nfs/dbraw/zinc/38/86/47/291388647.db2.gz UPFNCZPGMWEOFK-IPJJNNNSSA-N 1 0 427.564 4.730 40 0 biogenic,in-vitro IJABRO CC(C)(C)c1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)Nc3nccs3)no2)cc1 ZINC000015673702 519006800 /nfs/dbraw/zinc/00/68/00/519006800.db2.gz NRRZZJIGSWZZGI-ROUUACIJSA-N 1 0 438.597 4.893 40 0 biogenic,in-vitro IJABRO CC(=O)Nc1ccc([C@H](O)C[NH+]2CCC3(C=Cc4cc(Cl)c(C)cc4O3)CC2)cc1 ZINC000012188050 519734489 /nfs/dbraw/zinc/73/44/89/519734489.db2.gz JWWPFHJGPWTLLR-JOCHJYFZSA-N 1 0 426.944 4.581 40 0 IJABRO CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000035031400 519803469 /nfs/dbraw/zinc/80/34/69/519803469.db2.gz CBPUGUZUVRCAPA-OUFMZXHOSA-N 1 0 442.566 4.666 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000036719628 521809916 /nfs/dbraw/zinc/80/99/16/521809916.db2.gz YREZQDQNYOVKIQ-UNMCSNQZSA-N 1 0 435.593 4.843 40 0 IJABRO COc1cc(CNC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)ccc1OC(C)C ZINC000044905243 522427664 /nfs/dbraw/zinc/42/76/64/522427664.db2.gz VTRGDGUXXMKEME-HXUWFJFHSA-N 1 0 430.976 4.664 40 0 IJABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)C1 ZINC000022523459 524233978 /nfs/dbraw/zinc/23/39/78/524233978.db2.gz UQGDYLQIKAJUKV-LJQANCHMSA-N 1 0 431.536 4.694 40 0 IJABRO COc1ccc([C@H](C)NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1OC ZINC000020451319 525315364 /nfs/dbraw/zinc/31/53/64/525315364.db2.gz SOUYFXSWSGYPRW-IBGZPJMESA-N 1 0 430.548 4.753 40 0 IJABRO Fc1ccc(COc2cccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)c2)cc1 ZINC000022108925 526343566 /nfs/dbraw/zinc/34/35/66/526343566.db2.gz TWEYAMRQRYTSGA-UHFFFAOYSA-N 1 0 449.555 4.652 40 0 IJABRO c1ccc(COc2ccccc2C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1 ZINC000022108739 526475125 /nfs/dbraw/zinc/47/51/25/526475125.db2.gz JYVIUXQUDIWELE-UHFFFAOYSA-N 1 0 431.565 4.513 40 0 IJABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)CC1 ZINC000039752939 556438708 /nfs/dbraw/zinc/43/87/08/556438708.db2.gz JTBAVLSEKCIBRL-UHFFFAOYSA-N 1 0 433.596 4.908 40 0 IJABRO COC(=O)c1c(NC(=O)C2CC[NH+](Cc3ccc(C)cc3)CC2)sc2c1CCCC2 ZINC000039756192 556439356 /nfs/dbraw/zinc/43/93/56/556439356.db2.gz GDPQFHLHZNNVPI-UHFFFAOYSA-N 1 0 426.582 4.573 40 0 IJABRO CCOc1ccc([C@@H](C)NC(=O)C2CC[NH+](Cc3ccccc3F)CC2)cc1OCC ZINC000039755586 556439502 /nfs/dbraw/zinc/43/95/02/556439502.db2.gz GRHBVAQYFGVANB-GOSISDBHSA-N 1 0 428.548 4.713 40 0 IJABRO Cc1cc(N2CCN(c3nc(N4CCCCC4)nc4ccccc43)CC2)c2ccccc2[nH+]1 ZINC000016268863 556596288 /nfs/dbraw/zinc/59/62/88/556596288.db2.gz OBEZFJRFFHVBPQ-UHFFFAOYSA-N 1 0 438.579 4.803 40 0 IJABRO COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000044855667 556671883 /nfs/dbraw/zinc/67/18/83/556671883.db2.gz FCIGNVKTSDDOHA-QFIPXVFZSA-N 1 0 442.987 4.979 40 0 IJABRO COc1ccc2c(c1)[C@H](NC(=O)C1CC[NH+](Cc3ccc(Cl)cc3)CC1)CC(C)(C)O2 ZINC000044855528 556671989 /nfs/dbraw/zinc/67/19/89/556671989.db2.gz UCKVMRVRLLIJOL-JOCHJYFZSA-N 1 0 442.987 4.979 40 0 IJABRO c1ccc(COc2ccccc2C[N@@H+]2CCOC[C@@H](Cc3ccc4cnccc4c3)C2)nc1 ZINC000257201916 556701296 /nfs/dbraw/zinc/70/12/96/556701296.db2.gz AJQAPJYUUYCZAA-QHCPKHFHSA-N 1 0 439.559 4.900 40 0 IJABRO Cc1cc2c(cc1Cl)[C@@H](O)CC1(CC[NH+](C[C@H](O)c3cn(C)c4ccccc34)CC1)O2 ZINC000019125728 556703158 /nfs/dbraw/zinc/70/31/58/556703158.db2.gz JIISLOFLWBEPRP-GOTSBHOMSA-N 1 0 440.971 4.524 40 0 IJABRO COc1ccc(C[N@@H+]2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2C)c(OC)c1 ZINC000019239799 556725654 /nfs/dbraw/zinc/72/56/54/556725654.db2.gz OUZHFQOGPNORGG-HSZRJFAPSA-N 1 0 447.583 4.657 40 0 IJABRO O=C(Cc1ccccc1)N[C@@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2cccc(F)c2F)C1 ZINC000019370370 556747654 /nfs/dbraw/zinc/74/76/54/556747654.db2.gz DFWWUGIMIGGTDE-QFQXNSOFSA-N 1 0 435.518 4.672 40 0 IJABRO O[C@H](C[NH+]1CCC2(CC1)C[C@@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)CCC2 ZINC000019376348 556752167 /nfs/dbraw/zinc/75/21/67/556752167.db2.gz IXOPVFKDFGNEIV-CLJLJLNGSA-N 1 0 429.560 4.713 40 0 IJABRO O=C(N[C@@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccc(F)c(F)c2)C1)c1cccc(F)c1 ZINC000019400560 556753115 /nfs/dbraw/zinc/75/31/15/556753115.db2.gz OVDVIHZHNCOBMB-NTKDMRAZSA-N 1 0 439.481 4.882 40 0 IJABRO CCC(C)(C)n1nnnc1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000000927308 556753488 /nfs/dbraw/zinc/75/34/88/556753488.db2.gz HYHFCOIDZRQYLL-UHFFFAOYSA-N 1 0 436.604 4.611 40 0 IJABRO CC(C)c1ccc(C[N@@H+]2CCC[C@](Cc3ccccc3-c3cncnc3)(C(N)=O)C2)cc1 ZINC000019453208 556764034 /nfs/dbraw/zinc/76/40/34/556764034.db2.gz MFQMLPUZMBUBED-HHHXNRCGSA-N 1 0 428.580 4.577 40 0 IJABRO CC(C)Nc1ncc(-c2cccnc2)c(C2CC[NH+](Cc3cnc(C(C)C)nc3)CC2)n1 ZINC000019454014 556764173 /nfs/dbraw/zinc/76/41/73/556764173.db2.gz AWYVLOOPTUZUKB-UHFFFAOYSA-N 1 0 431.588 4.652 40 0 IJABRO CC(C)c1ncc(C[N@@H+]2CCC[C@](Cc3ccccc3-c3ccccc3)(C(N)=O)C2)cn1 ZINC000019454026 556764722 /nfs/dbraw/zinc/76/47/22/556764722.db2.gz SBPCIEMDMYDHMB-HHHXNRCGSA-N 1 0 428.580 4.577 40 0 IJABRO C[C@H](C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@H+](CC1CCCCC1)C2)c1ccccc1 ZINC000019459244 556766762 /nfs/dbraw/zinc/76/67/62/556766762.db2.gz CZQAOFSERGHJRE-YADARESESA-N 1 0 448.611 4.588 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1OC ZINC000019533847 556793644 /nfs/dbraw/zinc/79/36/44/556793644.db2.gz STTSQCJGOJUBJH-QFIPXVFZSA-N 1 0 447.583 4.739 40 0 IJABRO Cc1cccc(C)c1NC(=O)[C@H](C)[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 ZINC000001380594 556796645 /nfs/dbraw/zinc/79/66/45/556796645.db2.gz SYYXOAZZJFXVEI-INIZCTEOSA-N 1 0 445.489 4.731 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c43)C2)cc1OC ZINC000019568882 556808945 /nfs/dbraw/zinc/80/89/45/556808945.db2.gz LDCOBNLGPJDKHU-OAHLLOKOSA-N 1 0 435.446 4.947 40 0 IJABRO COc1cccc(OC)c1C[N@@H+]1CCC[C@H](c2noc3nc(C)cc(C(F)(F)F)c32)C1 ZINC000019568861 556809020 /nfs/dbraw/zinc/80/90/20/556809020.db2.gz LAXSSQKPXXRHNP-AWEZNQCLSA-N 1 0 435.446 4.947 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@](O)(c3ccc(F)cc3)CC2)cc1Cn1nc(C)cc1C ZINC000019574433 556814484 /nfs/dbraw/zinc/81/44/84/556814484.db2.gz JCIMSGXIHQPVOI-AREMUKBSSA-N 1 0 437.559 4.570 40 0 IJABRO COc1ccc(-c2c(C)nn3c2nccc3[C@@H]2CC[N@H+](Cc3ccccc3)C2)cc1OC ZINC000019582241 556819920 /nfs/dbraw/zinc/81/99/20/556819920.db2.gz RBMWKVIZLQBMFN-OAQYLSRUSA-N 1 0 428.536 4.711 40 0 IJABRO CC(=O)Nc1ccc(C[N@H+]2CCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)cc1 ZINC000019689991 556845290 /nfs/dbraw/zinc/84/52/90/556845290.db2.gz JQMBYVBIQACGGF-QHCPKHFHSA-N 1 0 433.531 4.644 40 0 IJABRO CCn1ncc(C[N@@H+]2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)c1C ZINC000019693960 556848947 /nfs/dbraw/zinc/84/89/47/556848947.db2.gz PHVYQYGBSQVWPT-IBGZPJMESA-N 1 0 439.007 4.767 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@H](c3ccc4c(NCc5cccc(C)n5)n[nH]c4n3)C2)c1 ZINC000019742886 556886762 /nfs/dbraw/zinc/88/67/62/556886762.db2.gz COWMBQZAJKGTOI-FQEVSTJZSA-N 1 0 442.567 4.662 40 0 IJABRO COc1ccc2c(c1)N[C@]1(COC3(C1)CC[NH+](Cc1sccc1C)CC3)c1cccn1-2 ZINC000072327210 556903493 /nfs/dbraw/zinc/90/34/93/556903493.db2.gz RPAFLYQQUNFSOX-RUZDIDTESA-N 1 0 435.593 4.932 40 0 IJABRO Cc1cc(C[N@@H+]2CCC[C@@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)cc(C)c1O ZINC000072330433 556905443 /nfs/dbraw/zinc/90/54/43/556905443.db2.gz FSKZJEKNOIJYHI-OFNKIYASSA-N 1 0 435.593 4.849 40 0 IJABRO O=C(Cc1ccccc1)N[C@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2cccc(F)c2F)C1 ZINC000072330481 556905729 /nfs/dbraw/zinc/90/57/29/556905729.db2.gz DFWWUGIMIGGTDE-LVXARBLLSA-N 1 0 435.518 4.672 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@@H]([C@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 ZINC000072330521 556906248 /nfs/dbraw/zinc/90/62/48/556906248.db2.gz DEWBTMKTRLMKPD-BWKNWUBXSA-N 1 0 447.554 4.921 40 0 IJABRO Cc1cccc(C[N@@H+]2CCC[C@@H](c3ncc(C(=O)NCc4ccc(F)cc4)c(C)n3)C2)c1 ZINC000019765485 556909916 /nfs/dbraw/zinc/90/99/16/556909916.db2.gz GRTCFVDKEJPLGI-JOCHJYFZSA-N 1 0 432.543 4.542 40 0 IJABRO COc1ccc(-c2cccc(C[N@@H+]3CCC[C@H]([C@H](NC(C)=O)c4nccs4)C3)c2)cc1 ZINC000072337761 556910582 /nfs/dbraw/zinc/91/05/82/556910582.db2.gz RBYHDNJXBCXYID-UPVQGACJSA-N 1 0 435.593 4.908 40 0 IJABRO C=C1[NH+]=C(SCC(=O)Nc2cc(C)cc(C)c2)N[C@H](c2ccccc2)C1C(=O)OCC ZINC000408991275 556911654 /nfs/dbraw/zinc/91/16/54/556911654.db2.gz QARYWZKBZZLYQC-JOCHJYFZSA-N 1 0 437.565 4.513 40 0 IJABRO CC(=O)N1CCC([N@@H+]2CCC[C@H](c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)C2)CC1 ZINC000072350218 556920391 /nfs/dbraw/zinc/92/03/91/556920391.db2.gz BXRKVQXRNSEWKL-FQEVSTJZSA-N 1 0 445.529 4.882 40 0 IJABRO Cc1nc2c(C)cccn2c1C[N@@H+]1CC[C@@H](c2cc(CCOc3ccc(Cl)cc3)n[nH]2)C1 ZINC000072371736 556940315 /nfs/dbraw/zinc/94/03/15/556940315.db2.gz INKIBTRUYAWTSC-LJQANCHMSA-N 1 0 449.986 4.939 40 0 IJABRO Cc1cc(Nc2cnccn2)cc([C@H]2CCCN2C(=O)CC2CC(C)(C)[NH2+]C(C)(C)C2)n1 ZINC000072372681 556943791 /nfs/dbraw/zinc/94/37/91/556943791.db2.gz QJYXEMHAWWXVMF-OAQYLSRUSA-N 1 0 436.604 4.534 40 0 IJABRO COCc1cc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3cnccn3)n2)ccc1OC(C)C ZINC000072375842 556953215 /nfs/dbraw/zinc/95/32/15/556953215.db2.gz QYHNBEBGWOMBHD-QFIPXVFZSA-N 1 0 433.556 4.886 40 0 IJABRO COc1cc(CCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC ZINC000022942520 557053969 /nfs/dbraw/zinc/05/39/69/557053969.db2.gz XQUFBFSPBFJQOF-UHFFFAOYSA-N 1 0 446.591 4.662 40 0 IJABRO COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)c1 ZINC000409301426 557055631 /nfs/dbraw/zinc/05/56/31/557055631.db2.gz FNZPQUOKVZRQGD-UHFFFAOYSA-N 1 0 434.923 4.937 40 0 IJABRO CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CC[NH+](C[C@H](C)c2ccccc2)CC1 ZINC000585166499 557128449 /nfs/dbraw/zinc/12/84/49/557128449.db2.gz SEUBUGIXRJMATM-QFIPXVFZSA-N 1 0 427.592 4.923 40 0 IJABRO Cc1cc(Nc2ncccn2)cc(C2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)[nH+]1 ZINC000585176600 557136585 /nfs/dbraw/zinc/13/65/85/557136585.db2.gz DCDQMARNDZWHGY-UHFFFAOYSA-N 1 0 440.551 4.744 40 0 IJABRO COCCN(C)c1nc(C2CC[NH+](Cc3ccsc3)CC2)cc2c1ncn2C(C)C ZINC000096100026 557169323 /nfs/dbraw/zinc/16/93/23/557169323.db2.gz QMXMCMWORBZVPN-UHFFFAOYSA-N 1 0 427.618 4.536 40 0 IJABRO COc1cc(C[NH2+]CCc2ccccc2)cc(Br)c1OCc1cccnc1 ZINC000022076921 557173700 /nfs/dbraw/zinc/17/37/00/557173700.db2.gz DBVOOHXWTNWFNP-UHFFFAOYSA-N 1 0 427.342 4.764 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@]23CCCN(C(=O)Cc2ccc(Cl)cc2)C3)cc1F ZINC000096214573 557183530 /nfs/dbraw/zinc/18/35/30/557183530.db2.gz NTMUSJNPSFVMLO-DEOSSOPVSA-N 1 0 430.951 4.687 40 0 IJABRO C[C@@]12C[C@H](c3ccccc3)[N@H+](C[C@@]3(O)CC[C@H](c4ccccc4)CC3)[C@@H]1CCC[C@@H](O)[C@@H]2O ZINC000585284115 557221704 /nfs/dbraw/zinc/22/17/04/557221704.db2.gz RJMWHHOLDDKRIK-UHAGIWBWSA-N 1 0 449.635 4.803 40 0 IJABRO O=C(NCCCN1CCCc2ccccc21)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000219414627 557243564 /nfs/dbraw/zinc/24/35/64/557243564.db2.gz JMFOLZYMVWSPCG-UHFFFAOYSA-N 1 0 426.004 4.511 40 0 IJABRO O[C@@H](C[NH2+]C1CCCCC1)Cn1c2ccccc2c2cc(I)ccc21 ZINC000026571063 557245286 /nfs/dbraw/zinc/24/52/86/557245286.db2.gz HRBNJFVQPWXLAC-KRWDZBQOSA-N 1 0 448.348 4.682 40 0 IJABRO C=C(/C=C(\NC(=O)c1ccccc1)C(=O)N1CCC([NH+]2CCCCC2)CC1)S/C=C\C ZINC000013450732 557321682 /nfs/dbraw/zinc/32/16/82/557321682.db2.gz DAZXPIMMSFXVKZ-AVHUANJUSA-N 1 0 439.625 4.558 40 0 IJABRO O=C(NCCCN1CCCc2ccccc21)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000222597641 557358989 /nfs/dbraw/zinc/35/89/89/557358989.db2.gz SZEYBJUGBGQYNT-JOCHJYFZSA-N 1 0 426.004 4.511 40 0 IJABRO CCOc1cc2c(cc1CN(Cc1cccnc1)C1CC(C)(C)[NH2+]C(C)(C)C1)OCO2 ZINC000013992667 557400813 /nfs/dbraw/zinc/40/08/13/557400813.db2.gz AGWWEIMOJCGDOD-UHFFFAOYSA-N 1 0 425.573 4.520 40 0 IJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1C1CCCCC1 ZINC000223222219 557447433 /nfs/dbraw/zinc/44/74/33/557447433.db2.gz MYURDWLKHCOWMZ-RPWUZVMVSA-N 1 0 439.673 4.929 40 0 IJABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCC2)cc1)C(c1ccccc1)c1ccccc1 ZINC000017096641 557477159 /nfs/dbraw/zinc/47/71/59/557477159.db2.gz RENDLQHOVXCPJE-UHFFFAOYSA-N 1 0 429.589 4.928 40 0 IJABRO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)C1 ZINC000225561419 557742634 /nfs/dbraw/zinc/74/26/34/557742634.db2.gz OZEFQEROOFICNT-SZPZYZBQSA-N 1 0 436.596 4.730 40 0 IJABRO Cc1cc(NC(=S)NCc2ccc(OC3CC[NH+](C)CC3)cc2)ccc1Br ZINC000225772539 557775585 /nfs/dbraw/zinc/77/55/85/557775585.db2.gz QZRFSBLNNXREBU-UHFFFAOYSA-N 1 0 448.430 4.717 40 0 IJABRO C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H]([NH3+])[C@]23C)O[C@]12CC[C@H](C)CO2 ZINC000122615259 557835057 /nfs/dbraw/zinc/83/50/57/557835057.db2.gz IRWYOEWZLBXEDZ-RPGWICMJSA-N 1 0 431.661 4.731 40 0 IJABRO Cc1cccc(C2(C(=O)Nc3ccc(OCC[N@H+]4CCC[C@H](C)C4)cc3)CCOCC2)c1 ZINC000260814499 557857229 /nfs/dbraw/zinc/85/72/29/557857229.db2.gz JSDQSUNKDQDPCK-QFIPXVFZSA-N 1 0 436.596 4.793 40 0 IJABRO CCCCc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCC(Cc3ccccc3)CC2)no1 ZINC000015673376 560230603 /nfs/dbraw/zinc/23/06/03/560230603.db2.gz HWQOOSCTZHMBMR-ZEQRLZLVSA-N 1 0 437.628 4.657 40 0 biogenic,in-vitro IJABRO CC(C)(C)c1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)NCc3cccnc3)no2)cc1 ZINC000015673749 560230781 /nfs/dbraw/zinc/23/07/81/560230781.db2.gz SAWWAWPBLVYFQD-VXKWHMMOSA-N 1 0 446.595 4.509 40 0 biogenic,in-vitro IJABRO CCNc1nc(C)c(C(=O)N2[C@@H]3CCC[C@@H]4[N@H+](C)[C@@H](C[C@@]43C)[C@@H]2Cc2ccccc2)s1 ZINC000257203877 568666909 /nfs/dbraw/zinc/66/69/09/568666909.db2.gz ASAYJJNBFXIBHN-KHMSYKNRSA-N 1 0 438.641 4.582 40 0 IJABRO C[C@H](C(=O)N1CCC(c2ccc(Cc3ccc(C(F)(F)F)cc3)cn2)CC1)[NH+]1CCCC1 ZINC000257205198 568667616 /nfs/dbraw/zinc/66/76/16/568667616.db2.gz AYAZAOWZMJGPJJ-GOSISDBHSA-N 1 0 445.529 4.882 40 0 IJABRO COc1cccc(OC)c1C(=O)N1CCC[C@@H](c2cc(Nc3nccs3)cc(C)[nH+]2)C1 ZINC000257224142 568676033 /nfs/dbraw/zinc/67/60/33/568676033.db2.gz FAMDFZNQNOIRNZ-MRXNPFEDSA-N 1 0 438.553 4.627 40 0 IJABRO COc1ccc(CCC(=O)N2CC[C@H](c3cc(Nc4ccc(F)cn4)cc(C)[nH+]3)C2)cc1 ZINC000257230035 568678878 /nfs/dbraw/zinc/67/88/78/568678878.db2.gz GAMOLFOODZXYRK-IBGZPJMESA-N 1 0 434.515 4.625 40 0 IJABRO Cc1nc2cc([C@@H]3CCC[N@@H+]3CC3CCCCC3)nn2c(C)c1CCC(=O)NCC1CC1 ZINC000257239317 568683475 /nfs/dbraw/zinc/68/34/75/568683475.db2.gz HOTMWWJVZVQFDF-DEOSSOPVSA-N 1 0 437.632 4.522 40 0 IJABRO C[N@@H+]1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc(C(C)(C)C)n[nH]1 ZINC000257247078 568687060 /nfs/dbraw/zinc/68/70/60/568687060.db2.gz IXICUJFESPVTQR-MMDQYGTHSA-N 1 0 434.628 4.796 40 0 IJABRO CC(C)c1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4[N@H+](C)[C@@H]3Cc2ccccc2)n(C)n1 ZINC000257252038 568689705 /nfs/dbraw/zinc/68/97/05/568689705.db2.gz JTIBXDVJSOYVFI-VPYYATKVSA-N 1 0 434.628 4.632 40 0 IJABRO CC(=O)NCc1cc([C@@H]2CCC[N@@H+]2Cc2cccc(OCc3ccc(F)cc3)c2)ccn1 ZINC000257252776 568689957 /nfs/dbraw/zinc/68/99/57/568689957.db2.gz JWCRAYUDSGXJOM-SANMLTNESA-N 1 0 433.527 4.773 40 0 IJABRO CC(=O)NCc1cc([C@H]2CCC[N@@H+]2Cc2cccc(OCc3ccc(F)cc3)c2)ccn1 ZINC000257252775 568689960 /nfs/dbraw/zinc/68/99/60/568689960.db2.gz JWCRAYUDSGXJOM-AREMUKBSSA-N 1 0 433.527 4.773 40 0 IJABRO Cc1cc(Nc2ccc(F)cn2)cc([C@@H]2CCN(C(=O)c3cc4cc(F)ccc4n3C)C2)[nH+]1 ZINC000257269280 568697116 /nfs/dbraw/zinc/69/71/16/568697116.db2.gz MPIBYEXGRKYKRQ-MRXNPFEDSA-N 1 0 447.489 4.928 40 0 IJABRO Cc1nc2cc([C@H]3CCC[N@@H+]3CC3CCCCC3)nn2c(C)c1CCC(=O)N1CCCC1 ZINC000257330718 568724767 /nfs/dbraw/zinc/72/47/67/568724767.db2.gz XPPUJMIOJXXUEF-XMMPIXPASA-N 1 0 437.632 4.618 40 0 IJABRO Cc1nc([C@@H]2CCC[N@H+](Cc3cccc(Cl)c3)C2)nc(C)c1CC(=O)N1CCCCC1 ZINC000257331349 568724967 /nfs/dbraw/zinc/72/49/67/568724967.db2.gz XSMAYUWHIDACND-OAQYLSRUSA-N 1 0 441.019 4.681 40 0 IJABRO c1ccc(COc2cccc(C[N@@H+]3CCOC[C@@H](Cc4cccc5cccnc54)C3)c2)nc1 ZINC000257338031 568727860 /nfs/dbraw/zinc/72/78/60/568727860.db2.gz YVNCIUHWKLMRNQ-QHCPKHFHSA-N 1 0 439.559 4.900 40 0 IJABRO CC[C@@H](C)c1ccccc1OC[C@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026780772 568739155 /nfs/dbraw/zinc/73/91/55/568739155.db2.gz SLQHSBJYRJOGGC-WIYYLYMNSA-N 1 0 436.518 4.781 40 0 IJABRO C[NH+]1CCC(n2ncc3c2-c2ccccc2OC32CCN(C(=O)CC3CCCC3)CC2)CC1 ZINC000306124230 568763193 /nfs/dbraw/zinc/76/31/93/568763193.db2.gz BKDYWZLWNBZZGC-UHFFFAOYSA-N 1 0 448.611 4.607 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@](Cc3cc(-c4ccc(C)cc4)no3)(C(=O)N(C)C)C2)cc1 ZINC000057775171 568909197 /nfs/dbraw/zinc/90/91/97/568909197.db2.gz PSNZRVSVMQZYJE-HHHXNRCGSA-N 1 0 447.579 4.572 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)CC(C)C)c3ccccn3)C2)cc1OC ZINC000227306691 569183150 /nfs/dbraw/zinc/18/31/50/569183150.db2.gz LXHUPULAFYZTFM-HFZDXXHNSA-N 1 0 439.600 4.605 40 0 IJABRO COc1cc(CNC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)ccc1OC(C)C ZINC000009062619 569219569 /nfs/dbraw/zinc/21/95/69/569219569.db2.gz LDTACGALODBKSY-UHFFFAOYSA-N 1 0 430.976 4.664 40 0 IJABRO Cc1ccc(C[NH+]2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1 ZINC000009063185 569219818 /nfs/dbraw/zinc/21/98/18/569219818.db2.gz WBNJDGYLVWSNNU-UHFFFAOYSA-N 1 0 445.529 4.575 40 0 IJABRO CC(C)Oc1cccc(C[N@@H+]2CCC[C@@H]([C@@H](NC(=O)c3ccccn3)c3ccccn3)C2)c1 ZINC000019450864 569226565 /nfs/dbraw/zinc/22/65/65/569226565.db2.gz PAXPZFAIOXDMHG-ATIYNZHBSA-N 1 0 444.579 4.647 40 0 IJABRO CCc1nnsc1C(=O)Nc1ccc([C@@H]2C[C@H]([NH+](CC)CC)C[C@H](C(C)C)O2)cc1 ZINC000019711864 569235097 /nfs/dbraw/zinc/23/50/97/569235097.db2.gz XERAMTRFLQHFOM-NRSPTQNISA-N 1 0 430.618 4.939 40 0 IJABRO Cc1nn(-c2ccc(F)cc2)c(C)c1C[N@@H+]1CC[C@@H]2[C@H]1CCCC(=O)N2Cc1ccccc1 ZINC000019713128 569235481 /nfs/dbraw/zinc/23/54/81/569235481.db2.gz XBCPFRXNPNLXGR-CLJLJLNGSA-N 1 0 446.570 4.784 40 0 IJABRO CN(C)c1nc2ccccc2cc1C[N@@H+]1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1 ZINC000019713183 569235497 /nfs/dbraw/zinc/23/54/97/569235497.db2.gz MYALTACRNSNXLN-FTJBHMTQSA-N 1 0 442.607 4.847 40 0 IJABRO COc1ccc(OCCc2sc([C@@]3(O)CCC[N@H+](CC(C)(C)C)CC3)nc2C)cc1 ZINC000019738743 569235885 /nfs/dbraw/zinc/23/58/85/569235885.db2.gz VIKWRUMFUKQIHK-XMMPIXPASA-N 1 0 432.630 4.801 40 0 IJABRO COc1ccc(NC(=O)c2cnc([C@H]3CC[N@H+](Cc4ccc(C)c(C)c4)C3)nc2C)cc1 ZINC000019766205 569239350 /nfs/dbraw/zinc/23/93/50/569239350.db2.gz DHYIEXMPHVNWRH-NRFANRHFSA-N 1 0 430.552 4.652 40 0 IJABRO COCCN1CC=CC[C@@H](C2CC[NH+](Cc3ccc(-c4ccccc4OC)cc3)CC2)C1=O ZINC000019698454 569326868 /nfs/dbraw/zinc/32/68/68/569326868.db2.gz NWQYKQJNVGMKHA-SANMLTNESA-N 1 0 448.607 4.625 40 0 IJABRO COc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CC[N@@H+]3Cc2cccc3cccnc32)cc1 ZINC000019713203 569327655 /nfs/dbraw/zinc/32/76/55/569327655.db2.gz FKVHTZPPVSARLK-RPBOFIJWSA-N 1 0 429.564 4.789 40 0 IJABRO COc1ccc(NC(=O)c2cnc(C)nc2CC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000019756743 569328551 /nfs/dbraw/zinc/32/85/51/569328551.db2.gz DKIJEQKBLZDVTF-UHFFFAOYSA-N 1 0 430.552 4.501 40 0 IJABRO CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[N@H+](CCCc3ccccc3)C2)cc1 ZINC000005433839 291387052 /nfs/dbraw/zinc/38/70/52/291387052.db2.gz FXUYCCHNWOGGKZ-LADGPHEKSA-N 1 0 441.575 4.526 40 0 biogenic,in-vitro IJABRO Brc1ccc2nc(-c3ccc(-c4ccccc4)cc3)c(CN3CC[NH2+]CC3)n2c1 ZINC000022464775 518217889 /nfs/dbraw/zinc/21/78/89/518217889.db2.gz ULKGUICKOPQGQF-UHFFFAOYSA-N 1 0 447.380 4.836 40 0 IJABRO CCOc1ccc(CNC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1OCC ZINC000044905201 520998077 /nfs/dbraw/zinc/99/80/77/520998077.db2.gz ZOTPOBQQQYHBCU-UHFFFAOYSA-N 1 0 444.575 4.972 40 0 IJABRO O=C(c1ccc(C[NH+]2CCCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000010691173 556337611 /nfs/dbraw/zinc/33/76/11/556337611.db2.gz XOBDJGKYCPRDOF-UHFFFAOYSA-N 1 0 439.603 4.830 40 0 IJABRO COc1cccc(C[NH+]2CCC3(C[C@@]4(CO3)Nc3cc(OC)ccc3-n3cccc34)CC2)c1 ZINC000012086180 556399751 /nfs/dbraw/zinc/39/97/51/556399751.db2.gz WMXFBYQUDCKCEX-MHZLTWQESA-N 1 0 445.563 4.570 40 0 IJABRO O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000039753265 556438703 /nfs/dbraw/zinc/43/87/03/556438703.db2.gz KINKUKHOZMIDMA-UHFFFAOYSA-N 1 0 437.559 4.739 40 0 IJABRO CCOc1cc(C[NH2+]C2CCCC2)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000036612794 556511068 /nfs/dbraw/zinc/51/10/68/556511068.db2.gz AWWZAZPUSFKCHW-UHFFFAOYSA-N 1 0 447.373 4.898 40 0 IJABRO CCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000030939645 556515957 /nfs/dbraw/zinc/51/59/57/556515957.db2.gz DKCLYHLKTCFAGC-IBGZPJMESA-N 1 0 427.976 4.721 40 0 IJABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)N1CCCCC1 ZINC000016576159 556616228 /nfs/dbraw/zinc/61/62/28/556616228.db2.gz YJUKZMXUTDPRFB-KMMQNZHGSA-N 1 0 440.628 4.781 40 0 IJABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(I)cc3)cc2)C1 ZINC000038834855 556622770 /nfs/dbraw/zinc/62/27/70/556622770.db2.gz TTYLXFMNISELGM-OAHLLOKOSA-N 1 0 434.321 4.775 40 0 IJABRO COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000044855666 556671998 /nfs/dbraw/zinc/67/19/98/556671998.db2.gz LDBIPIQNKGREHY-JOCHJYFZSA-N 1 0 442.987 4.979 40 0 IJABRO COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000044855614 556672003 /nfs/dbraw/zinc/67/20/03/556672003.db2.gz XJPNKAZWDHNSLG-XMSQKQJNSA-N 1 0 442.987 4.979 40 0 IJABRO Cc1cc2c(cc1C)[C@@H](O)CC1(CC[NH+](C[C@H](O)c3ccc(Cl)c(Cl)c3)CC1)O2 ZINC000019125142 556702846 /nfs/dbraw/zinc/70/28/46/556702846.db2.gz QUWUPOHAZZIQCB-SFTDATJTSA-N 1 0 436.379 4.994 40 0 IJABRO O=C(Cc1ccc(F)cc1)N[C@@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000257223906 556708292 /nfs/dbraw/zinc/70/82/92/556708292.db2.gz DZKJCPJXMYSFBE-QFQXNSOFSA-N 1 0 435.518 4.672 40 0 IJABRO CC(=O)NCc1ccc([C@@H]2CCC[N@@H+]2Cc2ccccc2OCc2cccc(F)c2)nc1 ZINC000257244188 556710635 /nfs/dbraw/zinc/71/06/35/556710635.db2.gz IKGRVSADLMSPDV-VWLOTQADSA-N 1 0 433.527 4.773 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC[C@H](c2nccnc2Oc2ccccc2)C1 ZINC000257252537 556711616 /nfs/dbraw/zinc/71/16/16/556711616.db2.gz JVDFVLXNANAQPG-QFIPXVFZSA-N 1 0 442.563 4.885 40 0 IJABRO C[NH+](C)CC(C)(C)CNC(=O)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1 ZINC000257279271 556714580 /nfs/dbraw/zinc/71/45/80/556714580.db2.gz OFVRRMIOCUKPLY-UHFFFAOYSA-N 1 0 444.566 4.675 40 0 IJABRO COc1ccc(C[NH+]2CCC([C@@H](NC(=O)c3ccccc3C)c3ccccn3)CC2)c(F)c1 ZINC000019236864 556721897 /nfs/dbraw/zinc/72/18/97/556721897.db2.gz YKJALMIXNAZPRP-AREMUKBSSA-N 1 0 447.554 4.921 40 0 IJABRO Cn1cc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2ccc4ccccc4c2O3)c2ccccc21 ZINC000019290370 556730612 /nfs/dbraw/zinc/73/06/12/556730612.db2.gz IDRXPKCDOQGFRD-FTJBHMTQSA-N 1 0 442.559 4.716 40 0 IJABRO O=C(CCc1ccccc1)N[C@@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000019370891 556748310 /nfs/dbraw/zinc/74/83/10/556748310.db2.gz SSJNHGFHPCFYQM-YIXXDRMTSA-N 1 0 431.555 4.923 40 0 IJABRO Cc1nc(C2CC[NH2+]CC2)ncc1-c1nc(N2CCC[C@@H](C)C2)ncc1-c1ccc(F)cc1 ZINC000019552653 556796491 /nfs/dbraw/zinc/79/64/91/556796491.db2.gz WWXHVNFORJXRCQ-QGZVFWFLSA-N 1 0 446.574 4.751 40 0 IJABRO Cc1cc(C[NH+]2CCC([C@@H](NC(=O)Cc3ccccc3)c3ccccn3)CC2)cc(C)c1O ZINC000019569965 556810045 /nfs/dbraw/zinc/81/00/45/556810045.db2.gz WTEHUXSZHUNQNB-HHHXNRCGSA-N 1 0 443.591 4.716 40 0 IJABRO COc1ccccc1NC(=O)c1cc([C@H]2CCC[N@H+](Cc3ccnc4ccccc34)C2)no1 ZINC000019571329 556811660 /nfs/dbraw/zinc/81/16/60/556811660.db2.gz MWMAGOJDEXNTNA-IBGZPJMESA-N 1 0 442.519 4.863 40 0 IJABRO Cc1nc2cc(C)ccn2c1C[N@H+]1CCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(F)c1 ZINC000019689762 556844772 /nfs/dbraw/zinc/84/47/72/556844772.db2.gz QBUGKYJFQCWPBH-JOCHJYFZSA-N 1 0 444.558 4.950 40 0 IJABRO CC(=O)Nc1ccc(C[NH+]2CCC([C@@H]3CCCCN(Cc4ccccc4)C3=O)CC2)cc1 ZINC000019745030 556891766 /nfs/dbraw/zinc/89/17/66/556891766.db2.gz ZAQXZJQFEZQBRZ-SANMLTNESA-N 1 0 433.596 4.686 40 0 IJABRO O=C(Cc1ccccc1)N[C@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2ccc(F)c(F)c2)C1 ZINC000072330473 556905804 /nfs/dbraw/zinc/90/58/04/556905804.db2.gz BDXRNJPTNZUEFA-LVXARBLLSA-N 1 0 435.518 4.672 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@H]([C@H](NC(=O)Cc2ccccc2)c2ccccn2)C1 ZINC000072330482 556905833 /nfs/dbraw/zinc/90/58/33/556905833.db2.gz QXFYHGYGINJKEF-HOFKKMOUSA-N 1 0 443.591 4.711 40 0 IJABRO CC[C@@H](C)n1[nH]c(=O)c2c1nc(C(F)(F)F)cc2C1CC[NH+](Cc2cccnc2)CC1 ZINC000072343117 556914999 /nfs/dbraw/zinc/91/49/99/556914999.db2.gz XOMVKXFXDAONEV-CQSZACIVSA-N 1 0 433.478 4.901 40 0 IJABRO CC(C)C(=O)N1CCCC[C@@H]1c1nnc(C2CC[NH+](Cc3cc4ccccc4o3)CC2)o1 ZINC000072344931 556916038 /nfs/dbraw/zinc/91/60/38/556916038.db2.gz FLARFIVGWWOCSG-OAQYLSRUSA-N 1 0 436.556 4.905 40 0 IJABRO COc1ccc2c(C[N@@H+]3CCC[C@@H](c4cc(-c5cnn(C)c5)cc(C)n4)C3)cn(C)c2c1 ZINC000072353750 556928045 /nfs/dbraw/zinc/92/80/45/556928045.db2.gz QJROZOXZIFVQCC-LJQANCHMSA-N 1 0 429.568 4.670 40 0 IJABRO CNc1ncccc1C[N@@H+]1CCC[C@@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 ZINC000072359134 556932097 /nfs/dbraw/zinc/93/20/97/556932097.db2.gz KRXVCPOLBFCJGW-QGZVFWFLSA-N 1 0 427.474 4.979 40 0 IJABRO CCc1nnc(Nc2cccc(C3CC[NH+](Cc4c(OC)cccc4OC)CC3)n2)s1 ZINC000072376171 556954313 /nfs/dbraw/zinc/95/43/13/556954313.db2.gz SJDFNNRWROMVIN-UHFFFAOYSA-N 1 0 439.585 4.636 40 0 IJABRO COc1cc(C[N@@H+]2CCC[C@H](c3nnc(-c4ccc(C)s4)o3)C2)cc(OC)c1OC ZINC000072390102 556960107 /nfs/dbraw/zinc/96/01/07/556960107.db2.gz CNDRJTQTRFZJLG-INIZCTEOSA-N 1 0 429.542 4.512 40 0 IJABRO Cc1cccnc1[C@]1(O)CC[C@H]2C[N@H+](Cc3ccc(OCc4cccc(F)c4)cc3)C[C@H]21 ZINC000072392539 556963550 /nfs/dbraw/zinc/96/35/50/556963550.db2.gz IGNADAJRPWLDOA-RWUBSVTLSA-N 1 0 432.539 4.838 40 0 IJABRO CCOC(=O)C1(Cc2cc(-c3ccc(C)cc3)no2)CC[NH+](Cc2ccc(O)cc2)CC1 ZINC000072393970 556965281 /nfs/dbraw/zinc/96/52/81/556965281.db2.gz OKWGKEUPMVCGDU-UHFFFAOYSA-N 1 0 434.536 4.744 40 0 IJABRO CC[NH+](CC)CCCNC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000006193161 557148041 /nfs/dbraw/zinc/14/80/41/557148041.db2.gz FAFZSTSSCCIAPV-UHFFFAOYSA-N 1 0 442.673 4.578 40 0 IJABRO C[NH+](C)C1CCN(C(=O)c2cnc(-c3noc4cc(-c5ccccc5)ccc43)s2)CC1 ZINC000096154511 557178282 /nfs/dbraw/zinc/17/82/82/557178282.db2.gz UZMLEICKSFCSKB-UHFFFAOYSA-N 1 0 432.549 4.785 40 0 IJABRO C[C@]12C[C@@H](Cc3ccccc3)[N@H+](Cc3cccc(Oc4ncccn4)c3)[C@H]1CCCC(=O)N2 ZINC000585261738 557196349 /nfs/dbraw/zinc/19/63/49/557196349.db2.gz DTAJNXAUENECEP-SHQBLQIYSA-N 1 0 442.563 4.513 40 0 IJABRO Cc1ccc(Cl)c(OC[C@@]2(O)C[N@@H+]([C@H]3CC[C@H](c4ccccc4)CC3)CC[C@@H]2O)c1 ZINC000585282382 557221589 /nfs/dbraw/zinc/22/15/89/557221589.db2.gz ISMLWJWBLKMZPH-NBMBROAQSA-N 1 0 429.988 4.551 40 0 IJABRO CC(C)(C)OC(=O)N1CCN(c2ccc([C@@H]3CCCC[N@@H+]3Cc3ccccc3)cn2)CC1 ZINC000072216428 557343012 /nfs/dbraw/zinc/34/30/12/557343012.db2.gz OJWANKZRSCRGDO-QHCPKHFHSA-N 1 0 436.600 4.866 40 0 IJABRO Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)o1 ZINC000223287459 557456070 /nfs/dbraw/zinc/45/60/70/557456070.db2.gz NLZCSNGGIMALJO-YADHBBJMSA-N 1 0 441.000 4.838 40 0 IJABRO Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)o2)cc1Cl ZINC000223288080 557456208 /nfs/dbraw/zinc/45/62/08/557456208.db2.gz CVNGFBDETFPBRX-VXKWHMMOSA-N 1 0 441.000 4.838 40 0 IJABRO CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000223887388 557525270 /nfs/dbraw/zinc/52/52/70/557525270.db2.gz GLCNJIUVHQGSAF-DNQXCXABSA-N 1 0 440.576 4.510 40 0 IJABRO O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224672529 557639311 /nfs/dbraw/zinc/63/93/11/557639311.db2.gz BAIFGPBETQNFDM-UHFFFAOYSA-N 1 0 427.397 4.599 40 0 IJABRO Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)ccc1F ZINC000224891996 557663728 /nfs/dbraw/zinc/66/37/28/557663728.db2.gz XTCXLTCIGCBUSI-XZOQPEGZSA-N 1 0 429.524 4.892 40 0 IJABRO Cc1ccc(C2(C(=O)Nc3ccc(OCC[N@H+]4CCC[C@@H](C)C4)cc3)CCOCC2)cc1 ZINC000225569030 557744094 /nfs/dbraw/zinc/74/40/94/557744094.db2.gz JERZPZLGMXXJTO-JOCHJYFZSA-N 1 0 436.596 4.793 40 0 IJABRO C[C@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)C1 ZINC000225571452 557744586 /nfs/dbraw/zinc/74/45/86/557744586.db2.gz RTQASLVHIYPFKV-FQEVSTJZSA-N 1 0 440.559 4.623 40 0 IJABRO Cc1cc(Nc2ccc(F)cc2)cc([C@@H]2CCN(C(=O)c3cc4c([nH]c3=O)CCCC4)C2)[nH+]1 ZINC000257200847 568665486 /nfs/dbraw/zinc/66/54/86/568665486.db2.gz AFCRJHBQHSJFAY-GOSISDBHSA-N 1 0 446.526 4.882 40 0 IJABRO Cc1nc2cc([C@H]3CCC[N@@H+]3C[C@@H]3CC=CCC3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000257217284 568673125 /nfs/dbraw/zinc/67/31/25/568673125.db2.gz CYJFUOMKNFMOTI-PXDATVDWSA-N 1 0 449.643 4.831 40 0 IJABRO Cc1cc(Nc2ccc(F)cn2)cc([C@@H]2CCN(C(=O)CCOc3cccc(F)c3)C2)[nH+]1 ZINC000257226587 568677335 /nfs/dbraw/zinc/67/73/35/568677335.db2.gz FLGWGWLFMTUOML-QGZVFWFLSA-N 1 0 438.478 4.592 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCOC[C@@H](Cc2ccc3ccoc3c2)C1 ZINC000257237458 568682489 /nfs/dbraw/zinc/68/24/89/568682489.db2.gz HGOFCZLYRYZGCI-QFIPXVFZSA-N 1 0 432.564 4.750 40 0 IJABRO CN(C(=O)c1c[nH]nc1[C@H]1CCC[N@H+](Cc2ccnc3ccccc23)C1)C1CCCCC1 ZINC000257295614 568709112 /nfs/dbraw/zinc/70/91/12/568709112.db2.gz QZEBGQFXRGOIOZ-FQEVSTJZSA-N 1 0 431.584 4.742 40 0 IJABRO Cc1cnc2c(C(=O)N3CCC[C@H](c4cc(Nc5ccc(F)cc5)cc(C)[nH+]4)C3)cnn2c1 ZINC000257299028 568710950 /nfs/dbraw/zinc/71/09/50/568710950.db2.gz ROKCELDLOZYWEO-SFHVURJKSA-N 1 0 444.514 4.644 40 0 IJABRO Cc1cc(Nc2cnccn2)cc(C2CCN(C(=O)CCCc3ccc(F)cc3)CC2)[nH+]1 ZINC000257331571 568725223 /nfs/dbraw/zinc/72/52/23/568725223.db2.gz XTKKGVSNOKDKKD-UHFFFAOYSA-N 1 0 433.531 4.792 40 0 IJABRO Cc1nc2cc([C@@H]3CC[N@H+](CC4CCCCC4)C3)nn2c(C)c1CCC(=O)NC(C)(C)C ZINC000257341716 568729129 /nfs/dbraw/zinc/72/91/29/568729129.db2.gz ZLOVJNQMTMJSDG-OAQYLSRUSA-N 1 0 439.648 4.563 40 0 IJABRO COC(=O)c1c(NC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)sc2c1CCCC2 ZINC000009063324 569219805 /nfs/dbraw/zinc/21/98/05/569219805.db2.gz FYQPDDZQIIWUIN-UHFFFAOYSA-N 1 0 447.000 4.918 40 0 IJABRO Cc1cc2c(cc1C[N@@H+]1CCC[C@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C1)OCO2 ZINC000019125566 569226189 /nfs/dbraw/zinc/22/61/89/569226189.db2.gz IZPLPUKKDKKGOC-MHECFPHRSA-N 1 0 449.576 4.564 40 0 IJABRO CN(C)C(=O)[C@]1(Cc2cc(C3CCCCC3)no2)CC[N@H+](Cc2ccc3ncccc3c2)C1 ZINC000019739192 569236606 /nfs/dbraw/zinc/23/66/06/569236606.db2.gz MFPGRKDRJROJPQ-MHZLTWQESA-N 1 0 446.595 4.794 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](Cc3ccc4c(c3)CC(C)(C)O4)C2)ncc1C(=O)N1CCCCC1 ZINC000019763353 569238123 /nfs/dbraw/zinc/23/81/23/569238123.db2.gz ZAGZVZIJUGTULT-NRFANRHFSA-N 1 0 448.611 4.504 40 0 IJABRO CCOc1ccc(C[NH+]2CCC(c3ncc(C(=O)Nc4ccc(F)cc4)c(C)n3)CC2)cc1 ZINC000019763891 569238224 /nfs/dbraw/zinc/23/82/24/569238224.db2.gz TXSNQRJQPQFSMM-UHFFFAOYSA-N 1 0 448.542 4.955 40 0 IJABRO Cc1nc([C@H]2CCC[N@@H+]2CCc2ccccc2)nc2c1CCC(=O)N2Cc1cccc(F)c1 ZINC000019696173 569326749 /nfs/dbraw/zinc/32/67/49/569326749.db2.gz VBCKUXCECNLOAP-XMMPIXPASA-N 1 0 444.554 4.783 40 0 IJABRO COCCn1cc(C[N@@H+]2CC[C@H](c3cc(COc4ccc(F)cc4)[nH]n3)C2)c2ccccc21 ZINC000019704362 569327537 /nfs/dbraw/zinc/32/75/37/569327537.db2.gz DUUUCFAUCSHOPE-IBGZPJMESA-N 1 0 448.542 4.718 40 0 IJABRO CCn1c(C[N@H+](CC)[C@@H]2CCO[C@H](c3ccc(C(=O)NC(C)C)cc3)C2)nc2ccccc21 ZINC000019712698 569327689 /nfs/dbraw/zinc/32/76/89/569327689.db2.gz GRRFJSGMZMFORO-RDGATRHJSA-N 1 0 448.611 4.937 40 0 IJABRO OC1(c2csc(CN3CCc4ccccc4C3)n2)CC[NH+](C2CCC(F)(F)CC2)CC1 ZINC000225425362 291393573 /nfs/dbraw/zinc/39/35/73/291393573.db2.gz APGCGLJOJZWZSG-UHFFFAOYSA-N 1 0 447.595 4.563 40 0 biogenic,in-vitro IJABRO Cc1c(C)n(-c2ccccc2)c(C)c1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC[NH+](C)C ZINC000223249386 193957398 /nfs/dbraw/zinc/95/73/98/193957398.db2.gz BGUMADHSIPJESK-DQEYMECFSA-N 1 0 447.652 4.722 40 0 IJABRO COc1ccc(C2(C[NH2+]Cc3cc(-c4ccc(Cl)cc4)c[nH]c3=O)CCOCC2)cc1 ZINC000012187481 523867954 /nfs/dbraw/zinc/86/79/54/523867954.db2.gz YBWPOMMVNNGYIU-UHFFFAOYSA-N 1 0 438.955 4.542 40 0 IJABRO Fc1ccc(COc2ccccc2C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1 ZINC000022108848 526343442 /nfs/dbraw/zinc/34/34/42/526343442.db2.gz MAACKIGKCYRUFK-UHFFFAOYSA-N 1 0 449.555 4.652 40 0 IJABRO c1coc(Cn2c(COc3ccc4ccccc4c3)nnc2SCC[NH+]2CCCC2)c1 ZINC000035313002 526568409 /nfs/dbraw/zinc/56/84/09/526568409.db2.gz SUXZYOLTJIKCMY-UHFFFAOYSA-N 1 0 434.565 4.840 40 0 IJABRO Clc1ccc(OCc2nnc(SCC[NH+]3CCCC3)n2Cc2ccccc2)cc1 ZINC000001356159 555691877 /nfs/dbraw/zinc/69/18/77/555691877.db2.gz WKCGBAKGMAAALY-UHFFFAOYSA-N 1 0 428.989 4.747 40 0 IJABRO CC[C@H](CCC[N@H+](CC)CCc1ccccc1)OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000008652420 556196601 /nfs/dbraw/zinc/19/66/01/556196601.db2.gz XCMDZEPCYMTNGM-JOCHJYFZSA-N 1 0 443.584 4.993 40 0 IJABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)CC2)c1 ZINC000039744669 556438124 /nfs/dbraw/zinc/43/81/24/556438124.db2.gz QKCDHSJEMFEUJP-UHFFFAOYSA-N 1 0 433.596 4.862 40 0 IJABRO CCOc1ccc(CCCNC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1OC ZINC000039752489 556438711 /nfs/dbraw/zinc/43/87/11/556438711.db2.gz WWCNCAZKAOSLFY-UHFFFAOYSA-N 1 0 445.003 4.708 40 0 IJABRO CCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000030939643 556515838 /nfs/dbraw/zinc/51/58/38/556515838.db2.gz DKCLYHLKTCFAGC-LJQANCHMSA-N 1 0 427.976 4.721 40 0 IJABRO CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000030942503 556516289 /nfs/dbraw/zinc/51/62/89/556516289.db2.gz ULDYQHIUMJDRLN-SFHVURJKSA-N 1 0 427.976 4.719 40 0 IJABRO CC1CC[NH+](Cc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)CC1 ZINC000030945178 556516920 /nfs/dbraw/zinc/51/69/20/556516920.db2.gz XOTPZVDANUSEIH-UHFFFAOYSA-N 1 0 445.529 4.900 40 0 IJABRO COc1cc(CNCCC[NH+](C)C)cc(Br)c1OCc1ccccc1Cl ZINC000016163129 556586773 /nfs/dbraw/zinc/58/67/73/556586773.db2.gz KJEPXXNMZGZDQZ-UHFFFAOYSA-N 1 0 441.797 4.731 40 0 IJABRO Cc1nccn1-c1ccccc1CNC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000038753137 556616213 /nfs/dbraw/zinc/61/62/13/556616213.db2.gz NSACPUHGCUGUGL-UHFFFAOYSA-N 1 0 436.559 4.669 40 0 IJABRO CC[C@H](CO)[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000016611359 556618150 /nfs/dbraw/zinc/61/81/50/556618150.db2.gz PRDZLRDDMPKQLM-MRXNPFEDSA-N 1 0 428.754 4.551 40 0 IJABRO O=C([C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2Cl)C1)N1CCN(Cc2ccccc2)CC1 ZINC000038850744 556624778 /nfs/dbraw/zinc/62/47/78/556624778.db2.gz UCJCPSHWMMOJSD-NRFANRHFSA-N 1 0 446.422 4.550 40 0 IJABRO O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038854548 556625397 /nfs/dbraw/zinc/62/53/97/556625397.db2.gz XPMZDGQWYZSBNF-HXUWFJFHSA-N 1 0 437.559 4.739 40 0 IJABRO CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038855428 556625780 /nfs/dbraw/zinc/62/57/80/556625780.db2.gz DEEQJZBFFZPVSN-PKOBYXMFSA-N 1 0 427.976 4.719 40 0 IJABRO Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C[NH+]3CCCCCC3)cc2)CC1 ZINC000038857219 556626158 /nfs/dbraw/zinc/62/61/58/556626158.db2.gz UNKXMXHMSVTIBR-UHFFFAOYSA-N 1 0 426.004 4.987 40 0 IJABRO COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000044855669 556671852 /nfs/dbraw/zinc/67/18/52/556671852.db2.gz WLIIRJLDVPBVGQ-QFIPXVFZSA-N 1 0 442.987 4.979 40 0 IJABRO CC[C@H](NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1)c1ccc(OC)c(OC)c1 ZINC000044856827 556672608 /nfs/dbraw/zinc/67/26/08/556672608.db2.gz PAZYFFYIOMPESS-NRFANRHFSA-N 1 0 430.976 4.837 40 0 IJABRO COc1cc(C[NH+]2CCC(NC(C)=O)(c3ccccc3F)CC2)ccc1OC1CCCC1 ZINC000019021099 556693552 /nfs/dbraw/zinc/69/35/52/556693552.db2.gz KOBGVRSBYBPDAK-UHFFFAOYSA-N 1 0 440.559 4.783 40 0 IJABRO CC(C)(C)C(=O)N[C@@H](C[C@H]1CCCC[N@@H+]1Cc1ccc2c(c1)OCCO2)c1ccccn1 ZINC000019081732 556696446 /nfs/dbraw/zinc/69/64/46/556696446.db2.gz WKRLUOBMVGYSDK-IRLDBZIGSA-N 1 0 437.584 4.501 40 0 IJABRO Cc1cc2c(cc1Cl)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3cn(C)c4ccccc34)CC1)O2 ZINC000019125724 556703290 /nfs/dbraw/zinc/70/32/90/556703290.db2.gz JIISLOFLWBEPRP-XZOQPEGZSA-N 1 0 440.971 4.524 40 0 IJABRO CC[NH+](CC)CCCNC(=O)C1(Cc2cccc(-c3ccccc3OC)c2)CCOCC1 ZINC000257223691 556708092 /nfs/dbraw/zinc/70/80/92/556708092.db2.gz DYNIVPOZEUEOKD-UHFFFAOYSA-N 1 0 438.612 4.550 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCOC[C@H](Cc2cccc3occc32)C1 ZINC000257343584 556713033 /nfs/dbraw/zinc/71/30/33/556713033.db2.gz ZTOPOWQVQOKFCY-OAQYLSRUSA-N 1 0 432.564 4.750 40 0 IJABRO CC[NH+](CC)CCCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 ZINC000257294178 556716780 /nfs/dbraw/zinc/71/67/80/556716780.db2.gz QSXGYUBHNHOMGV-UHFFFAOYSA-N 1 0 426.576 4.680 40 0 IJABRO O=C1O[C@]2(CC[N@H+](Cc3ccccc3OCc3cccnc3)C2)CN1c1cccc(Cl)c1 ZINC000257297599 556717086 /nfs/dbraw/zinc/71/70/86/556717086.db2.gz RHZNZOFGGZRJQF-VWLOTQADSA-N 1 0 449.938 4.915 40 0 IJABRO CC1CC[NH+](CCNC(=O)C2(Cc3cccc(-c4cccc(F)c4)c3)CCOCC2)CC1 ZINC000257307239 556718043 /nfs/dbraw/zinc/71/80/43/556718043.db2.gz SXUUCRRIQOKZFG-UHFFFAOYSA-N 1 0 438.587 4.680 40 0 IJABRO COc1cc(C[NH+]2CCC(O)(c3cccc(C)c3)CC2)ccc1OCc1c(C)noc1C ZINC000019234518 556718749 /nfs/dbraw/zinc/71/87/49/556718749.db2.gz ZPAXIIYXACZNTQ-UHFFFAOYSA-N 1 0 436.552 4.671 40 0 IJABRO Cc1cccc(C[N@H+]2CCC[C@@](Cc3ccc(-c4ccncc4)cc3)(C(=O)NC(C)C)C2)n1 ZINC000019236185 556720822 /nfs/dbraw/zinc/72/08/22/556720822.db2.gz YNOPVAQXLUOOFQ-NDEPHWFRSA-N 1 0 442.607 4.802 40 0 IJABRO FC(F)(F)c1cc(-c2cccs2)nc2cc([C@@H]3CC[N@H+](Cc4ccncc4)C3)nn21 ZINC000019344231 556742020 /nfs/dbraw/zinc/74/20/20/556742020.db2.gz OJBRWNKSVQAHEX-OAHLLOKOSA-N 1 0 429.471 4.861 40 0 IJABRO O=C(N[C@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2ccc(F)c(F)c2)C1)c1cccc(F)c1 ZINC000019400563 556753261 /nfs/dbraw/zinc/75/32/61/556753261.db2.gz OVDVIHZHNCOBMB-CYFREDJKSA-N 1 0 439.481 4.882 40 0 IJABRO CC(C)Oc1ccc(C[NH+]2CCC(O)(Cn3c(C(F)(F)F)cc4cccnc43)CC2)cc1 ZINC000019450586 556761476 /nfs/dbraw/zinc/76/14/76/556761476.db2.gz BNEVWDJBMGQRPP-UHFFFAOYSA-N 1 0 447.501 4.869 40 0 IJABRO C[C@@H](C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@H+](CC1CCCCC1)C2)c1ccccc1 ZINC000019459242 556766710 /nfs/dbraw/zinc/76/67/10/556766710.db2.gz CZQAOFSERGHJRE-NTKDMRAZSA-N 1 0 448.611 4.588 40 0 IJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000001325912 556771608 /nfs/dbraw/zinc/77/16/08/556771608.db2.gz GRYRZESPVCYVGI-HSZRJFAPSA-N 1 0 448.636 4.828 40 0 IJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000001325976 556771878 /nfs/dbraw/zinc/77/18/78/556771878.db2.gz UTAGEUWZEFXQDL-HSZRJFAPSA-N 1 0 448.636 4.828 40 0 IJABRO CCCN1CC[N@H+](Cc2ccccn2)C[C@H](Cc2ccccc2-c2ccccc2OC)C1=O ZINC000019503248 556774724 /nfs/dbraw/zinc/77/47/24/556774724.db2.gz WVPHFFXFBQIMPK-QHCPKHFHSA-N 1 0 443.591 4.670 40 0 IJABRO CCCNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CCC[N@H+](Cc2cccc(C)n2)C1 ZINC000019503559 556775265 /nfs/dbraw/zinc/77/52/65/556775265.db2.gz RDAIIKONXRQEEB-NDEPHWFRSA-N 1 0 442.607 4.803 40 0 IJABRO CCOc1ccc(C[N@@H+]2CC[C@@H](c3cc4nc(CC)cc(C(F)(F)F)n4n3)C2)cc1OC ZINC000019522415 556779607 /nfs/dbraw/zinc/77/96/07/556779607.db2.gz AGYZDDYNCANSOZ-MRXNPFEDSA-N 1 0 448.489 4.707 40 0 IJABRO CCOc1ccc(C[N@@H+]2CC[C@H](c3cc4nc(CC)cc(C(F)(F)F)n4n3)C2)cc1OC ZINC000019522416 556779713 /nfs/dbraw/zinc/77/97/13/556779713.db2.gz AGYZDDYNCANSOZ-INIZCTEOSA-N 1 0 448.489 4.707 40 0 IJABRO Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3ccc(Cl)cc3)cc2c1 ZINC000001353351 556781529 /nfs/dbraw/zinc/78/15/29/556781529.db2.gz DFKRQTXFGZUVQJ-UHFFFAOYSA-N 1 0 438.959 4.620 40 0 IJABRO Cc1[nH]c2ccc(F)cc2c1[C@@H](O)C[NH+]1CCC2(CC1)C[C@H](O)c1cc(Cl)ccc1O2 ZINC000019581412 556819317 /nfs/dbraw/zinc/81/93/17/556819317.db2.gz MQFGQROXBBIDHV-SFTDATJTSA-N 1 0 444.934 4.653 40 0 IJABRO CCOc1cc2c(cc1C[NH+]1CCC(c3ccc(-c4cnn(C)c4)cn3)CC1)O[C@@H](C)C2 ZINC000019688070 556842656 /nfs/dbraw/zinc/84/26/56/556842656.db2.gz LQZLHVXHIDBCEJ-SFHVURJKSA-N 1 0 432.568 4.584 40 0 IJABRO Cn1cc(C[NH+]2CCC(c3ccc(C(=O)N4CCCCC4)cn3)CC2)c2cc(F)ccc21 ZINC000019708289 556868710 /nfs/dbraw/zinc/86/87/10/556868710.db2.gz YXJPYYWGUHKACN-UHFFFAOYSA-N 1 0 434.559 4.718 40 0 IJABRO Cc1ncc(C[NH+]2CCC(Cc3cc(NCc4ccccc4F)nc(C)n3)CC2)s1 ZINC000019758858 556902628 /nfs/dbraw/zinc/90/26/28/556902628.db2.gz NIHNQDUJJLAFIG-UHFFFAOYSA-N 1 0 425.577 4.756 40 0 IJABRO COc1cccc(C[NH+]2CCC(c3nnc([C@@H]4CCCCN4C(=O)CC(C)C)o3)CC2)c1 ZINC000072344946 556916185 /nfs/dbraw/zinc/91/61/85/556916185.db2.gz HYZQOALLSCQCIR-QFIPXVFZSA-N 1 0 440.588 4.558 40 0 IJABRO CC1(C)C=C(CC(=O)N2CCC[C@@H](c3ccc(Nc4ccccn4)cn3)C2)CC(C)(C)[NH2+]1 ZINC000072353423 556926545 /nfs/dbraw/zinc/92/65/45/556926545.db2.gz ONIGUSCZMLCHGU-HXUWFJFHSA-N 1 0 433.600 4.793 40 0 IJABRO COc1ccc(CN2C(=O)CCc3c(C)nc([C@@H]4CCC[N@@H+](C5CCCCC5)C4)nc32)cc1 ZINC000072355728 556930453 /nfs/dbraw/zinc/93/04/53/556930453.db2.gz GTNUNDISZGCWOR-OAQYLSRUSA-N 1 0 448.611 4.785 40 0 IJABRO CNC(=O)c1sc2ccccc2c1C[C@H]1CCCC[N@@H+]1Cc1c(C)nc2sccn12 ZINC000072370481 556935012 /nfs/dbraw/zinc/93/50/12/556935012.db2.gz DBFVRLIFCIPZFN-MRXNPFEDSA-N 1 0 438.622 4.876 40 0 IJABRO CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCC[N@@H+]1Cc1ccc(OC)c(OC)c1 ZINC000072370599 556935769 /nfs/dbraw/zinc/93/57/69/556935769.db2.gz PMOKZHHFBMGGRY-SFHVURJKSA-N 1 0 438.593 4.875 40 0 IJABRO CCOc1ccc(C[NH+]2CCC(c3ccc(Nc4ccc(F)cn4)cn3)CC2)cc1CO ZINC000072374333 556947992 /nfs/dbraw/zinc/94/79/92/556947992.db2.gz CDGMKDSGTKZIGP-UHFFFAOYSA-N 1 0 436.531 4.630 40 0 IJABRO OCCCn1cc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ccccn3)n2)c2ccccc21 ZINC000072375757 556953107 /nfs/dbraw/zinc/95/31/07/556953107.db2.gz WDICLCNBTJKFNQ-XMMPIXPASA-N 1 0 427.552 4.894 40 0 IJABRO O=C(c1sc2ccccc2c1C[C@@H]1CCCCC[N@@H+]1Cc1cccnc1)N1CCOCC1 ZINC000072380074 556957615 /nfs/dbraw/zinc/95/76/15/556957615.db2.gz KOQOVIAPZNQERA-NRFANRHFSA-N 1 0 449.620 4.756 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@@H](c3nnc(-c4ccc(C)s4)o3)C2)c(OC)c1OC ZINC000072390107 556960157 /nfs/dbraw/zinc/96/01/57/556960157.db2.gz XESUEOQOCCTMCM-MRXNPFEDSA-N 1 0 429.542 4.512 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@H](c3nnc(-c4ccc(C)s4)o3)C2)c(OC)c1OC ZINC000072390108 556960195 /nfs/dbraw/zinc/96/01/95/556960195.db2.gz XESUEOQOCCTMCM-INIZCTEOSA-N 1 0 429.542 4.512 40 0 IJABRO COC(=O)c1c(NC(=O)c2ccc(C[N@@H+]3CCC[C@@H](C)C3)cc2)sc2c1CCCC2 ZINC000020106854 556983001 /nfs/dbraw/zinc/98/30/01/556983001.db2.gz JVTIEMJOXUYTBD-MRXNPFEDSA-N 1 0 426.582 4.898 40 0 IJABRO CC(C)[N@@H+]1Cc2c(-c3ccccc3)ncn2[C@@]2(CCCN(C(=O)c3cccc(F)c3)C2)C1 ZINC000585107112 557037930 /nfs/dbraw/zinc/03/79/30/557037930.db2.gz PPFUQULMNQBXOE-AREMUKBSSA-N 1 0 432.543 4.545 40 0 IJABRO COc1cc(C)c(C[NH+]2CCC(Cc3ccc(-c4cccnc4)cc3)(C(N)=O)CC2)cc1C ZINC000585166469 557128040 /nfs/dbraw/zinc/12/80/40/557128040.db2.gz OVZOZFKHOAXUPX-UHFFFAOYSA-N 1 0 443.591 4.684 40 0 IJABRO O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCC[N@H+]2Cc2ccc(C(F)(F)F)cc2)C1 ZINC000096071289 557167826 /nfs/dbraw/zinc/16/78/26/557167826.db2.gz AEFQOIDPNCIDNS-NRFANRHFSA-N 1 0 438.515 4.525 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC[C@@H](c2n[nH]cc2-c2ccc(F)cc2)C1 ZINC000585261921 557197742 /nfs/dbraw/zinc/19/77/42/557197742.db2.gz UMZZXZFHQAHTCM-OAQYLSRUSA-N 1 0 432.543 4.831 40 0 IJABRO COc1ccc(CN(CC[C@@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@@H]2C)C(C)=O)cc1OC ZINC000013475984 557322300 /nfs/dbraw/zinc/32/23/00/557322300.db2.gz XQWITZSWWXOLEV-FYQCMVGJSA-N 1 0 438.612 4.741 40 0 IJABRO COCCNC(=O)c1sc2ccccc2c1[C@@H]1CC[N@H+](Cc2ccc(C)cc2OC)C1 ZINC000072352277 557387073 /nfs/dbraw/zinc/38/70/73/557387073.db2.gz UUJYJTDDRNIUHN-LJQANCHMSA-N 1 0 438.593 4.584 40 0 IJABRO C[C@@H](Oc1ccc(Br)cc1)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000224526037 557616689 /nfs/dbraw/zinc/61/66/89/557616689.db2.gz JTZKHRRBAMBKBF-QGZVFWFLSA-N 1 0 431.374 4.519 40 0 IJABRO Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cc[nH+]cc1 ZINC000224862283 557659809 /nfs/dbraw/zinc/65/98/09/557659809.db2.gz SKIFGZHKCCZFSG-YADHBBJMSA-N 1 0 447.951 4.803 40 0 IJABRO CCn1c(=O)sc2cc(NC(=O)[C@@H]3CCC[N@H+](Cc4ccccc4Cl)C3)ccc21 ZINC000225119944 557689353 /nfs/dbraw/zinc/68/93/53/557689353.db2.gz GDTDHGNLLJYMSM-MRXNPFEDSA-N 1 0 429.973 4.587 40 0 IJABRO CC(C)OC(=O)c1cc(N)ccc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000225487713 557728701 /nfs/dbraw/zinc/72/87/01/557728701.db2.gz VTIVKTNJPDLVMC-UHFFFAOYSA-N 1 0 429.564 4.746 40 0 IJABRO CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)CC1 ZINC000225561737 557742596 /nfs/dbraw/zinc/74/25/96/557742596.db2.gz SPHIQDZXCIROLM-UHFFFAOYSA-N 1 0 436.596 4.874 40 0 IJABRO Cc1cccc(C2(C(=O)Nc3ccc(OCC[NH+]4CCC(C)CC4)cc3)CCOCC2)c1 ZINC000225566685 557743422 /nfs/dbraw/zinc/74/34/22/557743422.db2.gz RJEKMZWAFLHYAA-UHFFFAOYSA-N 1 0 436.596 4.793 40 0 IJABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CSc2ccccc2)on1)NC1CCCCC1 ZINC000015673485 560230627 /nfs/dbraw/zinc/23/06/27/560230627.db2.gz IJTCKXPECIAXAA-OALUTQOASA-N 1 0 427.614 4.574 40 0 biogenic,in-vitro IJABRO NC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CC[NH+](Cc2ccc(Cl)c(F)c2)CC1 ZINC000257204432 568667388 /nfs/dbraw/zinc/66/73/88/568667388.db2.gz AUPAHQMZXQYICC-UHFFFAOYSA-N 1 0 437.946 4.851 40 0 IJABRO CCN(CC)C(=O)C[N@@H+]1CCC[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 ZINC000257220262 568674327 /nfs/dbraw/zinc/67/43/27/568674327.db2.gz DKFDNVRRBZPYRK-FQEVSTJZSA-N 1 0 433.518 4.739 40 0 IJABRO COc1cccc(Cc2cccc([C@H]3CN(Cc4c(C)nn(C(C)C)c4C)CCO3)n2)c1 ZINC000257225756 568677001 /nfs/dbraw/zinc/67/70/01/568677001.db2.gz FHRFMAFMXFQCOW-AREMUKBSSA-N 1 0 434.584 4.649 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@H](c3cc(C(=O)NC4CCCCCCC4)on3)C2)c1 ZINC000257226721 568677357 /nfs/dbraw/zinc/67/73/57/568677357.db2.gz FLVQPSSQVUZABF-FQEVSTJZSA-N 1 0 425.573 4.906 40 0 IJABRO CCc1ncc(C[NH2+]C[C@H]2CC[C@H](c3cc(C(=O)NC(C)C)c4ccccc4n3)CC2)cn1 ZINC000257238362 568683150 /nfs/dbraw/zinc/68/31/50/568683150.db2.gz HKPUZAVRZWAZOP-XUTJKUGGSA-N 1 0 445.611 4.789 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCC[C@H]1c1ccnc(-c2ccccn2)n1 ZINC000257248511 568687876 /nfs/dbraw/zinc/68/78/76/568687876.db2.gz JDYXMZFVKSYCBI-DEOSSOPVSA-N 1 0 427.552 4.502 40 0 IJABRO COc1cccc2[nH]c(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCC[C@H]5[N@H+](C)[C@@H]4Cc3ccccc3)cc21 ZINC000257267328 568696517 /nfs/dbraw/zinc/69/65/17/568696517.db2.gz MGUUGYXVKRMEMV-RUNJBCJTSA-N 1 0 443.591 4.875 40 0 IJABRO COc1ccccc1CC(=O)N[C@@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccc(F)cc2)C1 ZINC000257312918 568716866 /nfs/dbraw/zinc/71/68/66/568716866.db2.gz UQESDCXLRAISCI-AJTFRIOCSA-N 1 0 447.554 4.542 40 0 IJABRO O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000261828149 568735893 /nfs/dbraw/zinc/73/58/93/568735893.db2.gz BDVFQIOWTQUFQE-INADMSBESA-N 1 0 426.491 4.734 40 0 IJABRO CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000026780370 568738956 /nfs/dbraw/zinc/73/89/56/568738956.db2.gz UZTVHCSUSVUYEY-VWLOTQADSA-N 1 0 438.656 4.958 40 0 IJABRO CC(C)Oc1ccc(C[N@@H+]2C[C@@H](c3nccs3)[C@@]3(CCN(C4CCCC4)C3=O)C2)cc1 ZINC000306123264 568762538 /nfs/dbraw/zinc/76/25/38/568762538.db2.gz AITSJWHTYYFMJR-WIOPSUGQSA-N 1 0 439.625 4.691 40 0 IJABRO O=C1N(CC2CC2)CC[C@]12C[N@@H+](C(c1ccccc1)c1ccccc1)C[C@H]2c1cccnc1 ZINC000306136951 568769649 /nfs/dbraw/zinc/76/96/49/568769649.db2.gz QHGPRPYRTHWFAX-LITSAYRRSA-N 1 0 437.587 4.899 40 0 IJABRO O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000009063498 569220034 /nfs/dbraw/zinc/22/00/34/569220034.db2.gz MUFBAIILPODMJQ-UHFFFAOYSA-N 1 0 437.559 4.739 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)c1 ZINC000019565034 569227082 /nfs/dbraw/zinc/22/70/82/569227082.db2.gz BVIJHVMBGZKGKJ-SQJMNOBHSA-N 1 0 433.527 4.613 40 0 IJABRO COc1ccc(-c2nc(C3CC[NH+](C)CC3)[nH]c2C(=O)N2CCC3(C2)CCCCC3)cc1 ZINC000019698726 569230142 /nfs/dbraw/zinc/23/01/42/569230142.db2.gz QMCONZGMOZMEPU-UHFFFAOYSA-N 1 0 436.600 4.691 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](Cc3cccc(-c4ccc(F)cc4)c3)C2)ncc1C(=O)N(C)C ZINC000019763400 569237973 /nfs/dbraw/zinc/23/79/73/569237973.db2.gz RMAGXIVUHGKFLB-QFIPXVFZSA-N 1 0 432.543 4.673 40 0 IJABRO COc1ccc(NC(=O)c2cnc(C3CC[NH+](Cc4ccccc4C)CC3)nc2C)cc1 ZINC000019763843 569238208 /nfs/dbraw/zinc/23/82/08/569238208.db2.gz AQRNZBHSPMWQOI-UHFFFAOYSA-N 1 0 430.552 4.734 40 0 IJABRO COc1ccc(NC(=O)c2cnc([C@@H]3CC[N@H+](Cc4cccc(Cl)c4)C3)nc2C)cc1 ZINC000019766208 569239310 /nfs/dbraw/zinc/23/93/10/569239310.db2.gz FVEYFGLNEVQWIE-GOSISDBHSA-N 1 0 436.943 4.689 40 0 IJABRO COc1ccc(NC(=O)c2cnc(C)nc2CC2CC[NH+](Cc3cccc(F)c3)CC2)cc1 ZINC000019756805 569328609 /nfs/dbraw/zinc/32/86/09/569328609.db2.gz ZGFVJUBGQBICAA-UHFFFAOYSA-N 1 0 448.542 4.640 40 0 IJABRO Cc1ccccc1C[N@@H+]1CCC[C@H](c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)C1 ZINC000019765484 569329134 /nfs/dbraw/zinc/32/91/34/569329134.db2.gz BANHWKKKIDUKLC-QFIPXVFZSA-N 1 0 432.543 4.542 40 0 IJABRO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4CC(C)(C)C)n3)cn2)cc1 ZINC000049155239 291391341 /nfs/dbraw/zinc/39/13/41/291391341.db2.gz OHXGAPPZTWGSJZ-IBGZPJMESA-N 1 0 435.528 4.576 40 0 biogenic,in-vitro IJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1C1CCCC1 ZINC000223222012 193953512 /nfs/dbraw/zinc/95/35/12/193953512.db2.gz UVIFVMLUFNVDLN-XZOQPEGZSA-N 1 0 425.646 4.539 40 0 IJABRO CC(=O)NC1(c2ccccc2)CC[NH+](Cc2c3cccnc3[nH]c2-c2cccs2)CC1 ZINC000012219474 519642235 /nfs/dbraw/zinc/64/22/35/519642235.db2.gz OWQGPNCMUIKRHD-UHFFFAOYSA-N 1 0 430.577 4.919 40 0 IJABRO CC1=C(CC[NH+]2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)C(C)(C)CCC1 ZINC000012186618 520839912 /nfs/dbraw/zinc/83/99/12/520839912.db2.gz XZOQUVBTDDZOEN-UHFFFAOYSA-N 1 0 441.641 4.715 40 0 IJABRO Cc1cc2c(cc1C)OC1(C=C2)CC[NH+](C[C@@H](O)c2ccc(NC(=O)C3CC3)cc2)CC1 ZINC000012188009 525594984 /nfs/dbraw/zinc/59/49/84/525594984.db2.gz QAIDEDHARZAMPU-XMMPIXPASA-N 1 0 432.564 4.626 40 0 IJABRO COc1cc(C(=O)OC[C@H]2CCC[N@@H+]3C[C@@H](C4CCCCC4)C[C@H]23)cc(OC)c1OC ZINC000001322310 555690020 /nfs/dbraw/zinc/69/00/20/555690020.db2.gz DQQSJVFAXXWRKE-HLAWJBBLSA-N 1 0 431.573 4.550 40 0 IJABRO C[C@H](Cc1ccccc1)[N@H+](C)CCCN1c2ccccc2N(C)S(=O)(=O)c2ccccc21 ZINC000004214180 555976642 /nfs/dbraw/zinc/97/66/42/555976642.db2.gz FYVHKPBTSMGGBG-OAQYLSRUSA-N 1 0 449.620 4.916 40 0 in-man IJABRO C=C1[NH+]=C(SC)N[C@H](c2ccc(OCc3ccccc3)c(OCC)c2)C1C(=O)OCC ZINC000408729806 556162676 /nfs/dbraw/zinc/16/26/76/556162676.db2.gz DFRIUPKKCZPTBS-JOCHJYFZSA-N 1 0 440.565 4.865 40 0 IJABRO C[C@@]1(O)CC[N@H+](CCCc2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 ZINC000514289823 556624347 /nfs/dbraw/zinc/62/43/47/556624347.db2.gz OXEZSZCIXIMIHV-SONWIMMPSA-N 1 0 426.626 4.554 40 0 biogenic,in-vitro IJABRO O=C([C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000038857267 556626058 /nfs/dbraw/zinc/62/60/58/556626058.db2.gz VFKSGVWILBPPRT-LJQANCHMSA-N 1 0 432.395 4.554 40 0 IJABRO O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044874817 556673932 /nfs/dbraw/zinc/67/39/32/556673932.db2.gz SGPWFGOMFQWORY-UHFFFAOYSA-N 1 0 427.397 4.599 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC[C@@H]1c1cncc(Cc2cccc(F)c2)n1 ZINC000257203100 556701352 /nfs/dbraw/zinc/70/13/52/556701352.db2.gz AOSCZHVVRCWFFG-AREMUKBSSA-N 1 0 444.554 4.780 40 0 IJABRO COC1(COc2ccc(C)cc2C)CC[NH+](Cc2ccc(OCc3nccn3C)cc2)CC1 ZINC000257213408 556702672 /nfs/dbraw/zinc/70/26/72/556702672.db2.gz CHLPJOKNJKHAFT-UHFFFAOYSA-N 1 0 449.595 4.676 40 0 IJABRO O=C(Cc1ccccc1)N[C@@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2cccc(F)c2F)C1 ZINC000019370373 556747837 /nfs/dbraw/zinc/74/78/37/556747837.db2.gz DFWWUGIMIGGTDE-HFZDXXHNSA-N 1 0 435.518 4.672 40 0 IJABRO O=C(CCc1ccccc1)N[C@@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2ccccc2F)C1 ZINC000019370912 556748408 /nfs/dbraw/zinc/74/84/08/556748408.db2.gz WIKNMOMOZXXNER-WNCULLNHSA-N 1 0 431.555 4.923 40 0 IJABRO O=C(N[C@@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2ccc(F)c(F)c2)C1)c1cccs1 ZINC000019400575 556753285 /nfs/dbraw/zinc/75/32/85/556753285.db2.gz BDSNDCCWSDDRFK-VGOFRKELSA-N 1 0 427.520 4.805 40 0 IJABRO CC(C)Oc1cccc(C[N@H+]2C[C@H]3CCC[C@@H](C2)C3(O)c2nccn2Cc2ccccc2)c1 ZINC000019450806 556761595 /nfs/dbraw/zinc/76/15/95/556761595.db2.gz HHFQIPUQEODAPK-GYKVFZPVSA-N 1 0 445.607 4.838 40 0 IJABRO CC(C)c1cc(C(=O)N2CCC(c3[nH+]c4ccc(F)cn4c3NC(C)(C)C)CC2)no1 ZINC000019452670 556763327 /nfs/dbraw/zinc/76/33/27/556763327.db2.gz MDXLUAWHCRSNIV-UHFFFAOYSA-N 1 0 427.524 4.815 40 0 IJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000001325922 556771683 /nfs/dbraw/zinc/77/16/83/556771683.db2.gz NRXHZPGMTFOIGB-HSZRJFAPSA-N 1 0 448.636 4.828 40 0 IJABRO CCc1cc(C(F)(F)F)c2c(n1)onc2C1CC[NH+](Cc2ccc(OC)c(CO)c2)CC1 ZINC000019522096 556779209 /nfs/dbraw/zinc/77/92/09/556779209.db2.gz DFFPKZNFAQXKNW-UHFFFAOYSA-N 1 0 449.473 4.685 40 0 IJABRO CCCn1ncc(C[N@@H+]2CCC[C@@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)c1C ZINC000019525952 556783790 /nfs/dbraw/zinc/78/37/90/556783790.db2.gz UGUDVGXUVSQPLK-LJQANCHMSA-N 1 0 446.517 4.908 40 0 IJABRO CCCn1ncc(C[N@@H+]2CCC[C@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)c1C ZINC000019525953 556783855 /nfs/dbraw/zinc/78/38/55/556783855.db2.gz UGUDVGXUVSQPLK-IBGZPJMESA-N 1 0 446.517 4.908 40 0 IJABRO CCOC(=O)C1(Cc2cc(-c3ccc(OC)cc3)no2)CC[NH+](Cc2ccsc2)CC1 ZINC000019530209 556791383 /nfs/dbraw/zinc/79/13/83/556791383.db2.gz MNMGULYCNRALMD-UHFFFAOYSA-N 1 0 440.565 4.800 40 0 IJABRO COc1ccc(F)c(C[NH+]2CCC([C@H](NC(=O)c3cccs3)c3ccccn3)CC2)c1 ZINC000019551473 556795561 /nfs/dbraw/zinc/79/55/61/556795561.db2.gz BCOBPOORMYXPBZ-QHCPKHFHSA-N 1 0 439.556 4.674 40 0 IJABRO COc1cccc(C[NH+]2CCC([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)CC2)c1 ZINC000019564855 556805885 /nfs/dbraw/zinc/80/58/85/556805885.db2.gz WIIBSUYCQLPQBZ-RUZDIDTESA-N 1 0 433.527 4.613 40 0 IJABRO COc1ccccc1CNC(=O)c1cc(C2CC[NH+](Cc3ccc(Cl)cc3)CC2)no1 ZINC000019570817 556811115 /nfs/dbraw/zinc/81/11/15/556811115.db2.gz BHAGBDVYNDADTO-UHFFFAOYSA-N 1 0 439.943 4.646 40 0 IJABRO CCn1cnc2cc(NC(=O)c3cc(C4CC[NH+](Cc5cccc(F)c5)CC4)no3)ccc21 ZINC000019578275 556815782 /nfs/dbraw/zinc/81/57/82/556815782.db2.gz DMMHRRDRNVVLEA-UHFFFAOYSA-N 1 0 447.514 4.815 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000006078382 556828439 /nfs/dbraw/zinc/82/84/39/556828439.db2.gz QCJMOBJJZBGTKR-UHFFFAOYSA-N 1 0 436.625 4.686 40 0 IJABRO CNC(=O)c1ccc(-c2cc(C)nc([C@@H]3CCC[N@@H+]3Cc3ccc4ncccc4c3)c2)cn1 ZINC000019691056 556846942 /nfs/dbraw/zinc/84/69/42/556846942.db2.gz NILYFKHOYWLYSV-SANMLTNESA-N 1 0 437.547 4.697 40 0 IJABRO CN(CCCc1ccccc1)C(=O)c1ccc([C@@H]2CCC[N@H+](Cc3ccccn3)C2)nc1 ZINC000019752786 556896430 /nfs/dbraw/zinc/89/64/30/556896430.db2.gz MSKNMYMLRIUXOL-XMMPIXPASA-N 1 0 428.580 4.561 40 0 IJABRO CC(C)NC(=O)c1cc([C@H]2CC[N@H+](Cc3c[nH]nc3-c3ccccc3)C2)nc2ccccc21 ZINC000019761891 556905636 /nfs/dbraw/zinc/90/56/36/556905636.db2.gz RCVZYIZEXQPSFU-FQEVSTJZSA-N 1 0 439.563 4.753 40 0 IJABRO C[NH+]1CCC(C(=O)N2CCC(c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)CC2)CC1 ZINC000072350409 556920668 /nfs/dbraw/zinc/92/06/68/556920668.db2.gz ROBYDMAKKHATGI-UHFFFAOYSA-N 1 0 445.529 4.739 40 0 IJABRO CNc1ncccc1C[NH+]1CCC(c2cncc(-c3cccc(C(F)(F)F)c3)n2)CC1 ZINC000072359813 556932866 /nfs/dbraw/zinc/93/28/66/556932866.db2.gz REBSFHBZRZEHPM-UHFFFAOYSA-N 1 0 427.474 4.979 40 0 IJABRO Cc1cc(Nc2ccccn2)cc([C@@H]2CCCN(C(=O)c3n[nH]c4c3CCCCCC4)C2)[nH+]1 ZINC000072375005 556950123 /nfs/dbraw/zinc/95/01/23/556950123.db2.gz OCFDFHZXWJAACN-LJQANCHMSA-N 1 0 444.583 4.931 40 0 IJABRO Cc1cc(Nc2ccccn2)cc([C@@H]2CCCN(C(=O)CCN(C)c3ccccc3F)C2)[nH+]1 ZINC000072375071 556950623 /nfs/dbraw/zinc/95/06/23/556950623.db2.gz FWGMVUQVBMJFJA-HXUWFJFHSA-N 1 0 447.558 4.900 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cccc(Nc4nc(C)cc(C)n4)n3)C2)cc1CO ZINC000072376112 556954289 /nfs/dbraw/zinc/95/42/89/556954289.db2.gz GPDZNQAHGLHQOW-OAQYLSRUSA-N 1 0 447.583 4.503 40 0 IJABRO COCCNC(=O)c1sc2ccccc2c1C[C@H]1CCCCC[N@@H+]1Cc1ccccn1 ZINC000072380084 556957677 /nfs/dbraw/zinc/95/76/77/556957677.db2.gz ZEVNJLKQRCVQTP-HXUWFJFHSA-N 1 0 437.609 4.660 40 0 IJABRO CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CC[NH+](Cc2cccs2)CC1 ZINC000072393947 556965046 /nfs/dbraw/zinc/96/50/46/556965046.db2.gz MUZFELFUPCDQPF-UHFFFAOYSA-N 1 0 428.529 4.930 40 0 IJABRO CC(C)Oc1cccc(C[N@@H+]2CCC[C@@H]([C@H](NC(=O)c3ccccn3)c3ccccn3)C2)c1 ZINC000072398671 556970817 /nfs/dbraw/zinc/97/08/17/556970817.db2.gz PAXPZFAIOXDMHG-GJZUVCINSA-N 1 0 444.579 4.647 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006193452 557148420 /nfs/dbraw/zinc/14/84/20/557148420.db2.gz UXFSUWMEOPRCEH-UHFFFAOYSA-N 1 0 440.588 4.516 40 0 IJABRO C[NH+](C)C1CCN(C(=O)c2cc3ccc(-c4ccc(F)cc4)cn3c2-c2cocn2)CC1 ZINC000096155495 557180104 /nfs/dbraw/zinc/18/01/04/557180104.db2.gz LEXYMAQHTFYCHT-UHFFFAOYSA-N 1 0 432.499 4.567 40 0 IJABRO Cc1cccc(C[NH+]2CCC(C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)CC2)c1 ZINC000219407508 557243172 /nfs/dbraw/zinc/24/31/72/557243172.db2.gz PHBXYMHHCBLVPO-UHFFFAOYSA-N 1 0 438.959 4.569 40 0 IJABRO COc1cccc(C[NH+]2CCC([C@H]3CC=CCN(Cc4ccccc4)C3=O)CC2)c1OC ZINC000072371058 557388622 /nfs/dbraw/zinc/38/86/22/557388622.db2.gz VYBGQUMDQCKAGL-XMMPIXPASA-N 1 0 434.580 4.521 40 0 IJABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 ZINC000223241855 557450220 /nfs/dbraw/zinc/45/02/20/557450220.db2.gz HUCHHLDHFVIKRF-VXKWHMMOSA-N 1 0 441.000 4.919 40 0 IJABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 ZINC000223283532 557455559 /nfs/dbraw/zinc/45/55/59/557455559.db2.gz YGCVEORDMDSQRL-NHCUHLMSSA-N 1 0 426.973 4.529 40 0 IJABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 ZINC000223283348 557455603 /nfs/dbraw/zinc/45/56/03/557455603.db2.gz YGCVEORDMDSQRL-SFTDATJTSA-N 1 0 426.973 4.529 40 0 IJABRO COc1cc(C)c(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1C(C)C ZINC000224701482 557642162 /nfs/dbraw/zinc/64/21/62/557642162.db2.gz YJUIPDOTYZDOPU-UHFFFAOYSA-N 1 0 430.614 4.591 40 0 IJABRO O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000225571923 557744629 /nfs/dbraw/zinc/74/46/29/557744629.db2.gz QCUAVKGPAZFYFP-MRXNPFEDSA-N 1 0 430.936 4.848 40 0 IJABRO O=C(Nc1ccc(OCCC[NH+]2CCCCC2)cc1)C1(c2ccccc2F)CCOCC1 ZINC000225571848 557744708 /nfs/dbraw/zinc/74/47/08/557744708.db2.gz QVQXVXNZTHUWHU-UHFFFAOYSA-N 1 0 440.559 4.767 40 0 IJABRO O=C([C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1)N1CCc2cc(Br)ccc21 ZINC000225903874 557790097 /nfs/dbraw/zinc/79/00/97/557790097.db2.gz NLQVFHNDNRZYJA-KRWDZBQOSA-N 1 0 433.777 4.904 40 0 IJABRO Cc1ccc(C2(C(=O)Nc3ccc(OCC[N@H+]4CCCC[C@H]4C)cc3)CCOCC2)cc1 ZINC000260814505 557857218 /nfs/dbraw/zinc/85/72/18/557857218.db2.gz JUPXBDALNKSZCK-JOCHJYFZSA-N 1 0 436.596 4.935 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@@H](c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)on3)C2)c1 ZINC000257237748 568682796 /nfs/dbraw/zinc/68/27/96/568682796.db2.gz HHZCIYPUPFOWOL-CSCIYHFESA-N 1 0 449.595 4.761 40 0 IJABRO Cc1nccn1CCCC(=O)N1CCC[C@H](c2cc(Nc3cccc(F)c3)cc(C)[nH+]2)C1 ZINC000257259392 568692711 /nfs/dbraw/zinc/69/27/11/568692711.db2.gz KYEFFLWEQFSJHC-FQEVSTJZSA-N 1 0 435.547 4.964 40 0 IJABRO Cc1nc([C@H]2CC[N@H+](Cc3cccc(F)c3)C2)nc(C)c1CC(=O)Nc1ccccc1F ZINC000257260008 568692894 /nfs/dbraw/zinc/69/28/94/568692894.db2.gz LAZDUVPCSLEOGC-IBGZPJMESA-N 1 0 436.506 4.542 40 0 IJABRO COc1cccc(Nc2cc(C)[nH+]c([C@@H]3CCN(C(=O)c4c(OC)cccc4OC)C3)c2)c1 ZINC000257271697 568698483 /nfs/dbraw/zinc/69/84/83/568698483.db2.gz MZKJFRKHQBUGJE-GOSISDBHSA-N 1 0 447.535 4.789 40 0 IJABRO CC1(C)CC(CC(=O)N2CCO[C@H](c3cccc(-c4cccc(F)c4)n3)C2)CC(C)(C)[NH2+]1 ZINC000257278305 568701426 /nfs/dbraw/zinc/70/14/26/568701426.db2.gz OBSBJLUARCXENO-QHCPKHFHSA-N 1 0 439.575 4.735 40 0 IJABRO COc1cc(C)c(C[NH+]2CCC(c3cncc(Nc4nc(C)cc(C)n4)n3)CC2)c(C)c1C ZINC000257294932 568709009 /nfs/dbraw/zinc/70/90/09/568709009.db2.gz QWIMWRJEXFPGBT-UHFFFAOYSA-N 1 0 446.599 4.941 40 0 IJABRO Cc1csc(Nc2cc(C)[nH+]c([C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)c2)n1 ZINC000257303846 568713034 /nfs/dbraw/zinc/71/30/34/568713034.db2.gz SIZNSPNEQZQNCL-INIZCTEOSA-N 1 0 446.573 4.606 40 0 IJABRO Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)c3ccccc3C[NH+]3CCCC3)n2)c1 ZINC000257304093 568713069 /nfs/dbraw/zinc/71/30/69/568713069.db2.gz SKAGCXWLDGCUKV-MHZLTWQESA-N 1 0 440.591 4.949 40 0 IJABRO COCc1cc(C[NH+]2CCC(c3cncc(Nc4ccccn4)n3)CC2)ccc1OC(C)C ZINC000257305523 568713897 /nfs/dbraw/zinc/71/38/97/568713897.db2.gz SQKQCTPRBKIYBD-UHFFFAOYSA-N 1 0 447.583 4.928 40 0 IJABRO Cc1ccc(Nc2cc(C)[nH+]c([C@H]3CCCN(C(=O)c4cnc(N(C)C)nc4C)C3)c2)cc1 ZINC000257311380 568716016 /nfs/dbraw/zinc/71/60/16/568716016.db2.gz UJERSYJWNWEGHR-FQEVSTJZSA-N 1 0 444.583 4.626 40 0 IJABRO C[NH+]1CCC(Cc2ccccc2)(C(=O)N2CCC[C@H](Cc3cccc4n[nH]cc43)CC2)CC1 ZINC000257312267 568716510 /nfs/dbraw/zinc/71/65/10/568716510.db2.gz UNCLZWOPLJLKQP-QFIPXVFZSA-N 1 0 444.623 4.689 40 0 IJABRO CC[C@@H](C)c1ccccc1OC[C@@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026780768 568739225 /nfs/dbraw/zinc/73/92/25/568739225.db2.gz SLQHSBJYRJOGGC-NQIIRXRSSA-N 1 0 436.518 4.781 40 0 IJABRO O=C1N(Cc2ccccc2)CCC[C@@]12C[N@H+](CCc1ccccc1)C[C@H]2c1nccs1 ZINC000306137958 568770345 /nfs/dbraw/zinc/77/03/45/568770345.db2.gz RLBAMKILNFNPMV-OZXSUGGESA-N 1 0 431.605 4.594 40 0 IJABRO CC(C)c1c2cc(-c3ccnc(N[C@H]4CC[C@H]([NH2+]C5CCOCC5)CC4)n3)ccc2nn1C ZINC000253387903 569149027 /nfs/dbraw/zinc/14/90/27/569149027.db2.gz LHIUZPIDLZYPRL-MXVIHJGJSA-N 1 0 448.615 4.645 40 0 IJABRO O=C(C1CC[NH+](Cc2cccc(Cl)c2)CC1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000009063323 569219830 /nfs/dbraw/zinc/21/98/30/569219830.db2.gz MUJACHBEAGKEAO-UHFFFAOYSA-N 1 0 432.395 4.554 40 0 IJABRO C/C(=C\c1ccccc1)C[N@@H+]1CCC[C@H]([C@@H](NC(=O)c2ccccn2)c2ccccn2)C1 ZINC000019014395 569226100 /nfs/dbraw/zinc/22/61/00/569226100.db2.gz RVMWWVHTKRNJOS-XIPGCIFSSA-N 1 0 426.564 4.763 40 0 IJABRO CCn1ccnc1C[N@@H+]1CC[C@]2(C)[C@H]1CCCCC(=O)N2Cc1ccc(C(F)(F)F)cc1 ZINC000019713433 569235602 /nfs/dbraw/zinc/23/56/02/569235602.db2.gz LDUUCJNFCRATOM-NFBKMPQASA-N 1 0 448.533 4.858 40 0 IJABRO COc1cc(C)ccc1C[N@@H+]1CC[C@](Cc2cc(C3CCCCC3)no2)(C(=O)N(C)C)C1 ZINC000019739230 569236556 /nfs/dbraw/zinc/23/65/56/569236556.db2.gz LFQMXPDQTYLCFV-AREMUKBSSA-N 1 0 439.600 4.562 40 0 IJABRO Cc1nc([C@@H]2CC[N@H+](Cc3ccc4ncccc4c3)C2)ncc1C(=O)Nc1ccccc1F ZINC000019757850 569237262 /nfs/dbraw/zinc/23/72/62/569237262.db2.gz QOFRMZSZEVBUNP-HXUWFJFHSA-N 1 0 441.510 4.714 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](Cc3ccccc3-c3ccccc3F)C2)ncc1C(=O)N(C)C ZINC000019763070 569237889 /nfs/dbraw/zinc/23/78/89/569237889.db2.gz IZIBCGCJWZEDLK-FQEVSTJZSA-N 1 0 432.543 4.673 40 0 IJABRO Cc1nc([C@@H]2CCC[N@@H+]2CCc2ccccc2)nc2c1CCC(=O)N2CCc1ccccc1 ZINC000019696060 569326697 /nfs/dbraw/zinc/32/66/97/569326697.db2.gz ZPQZZYQDWFHDDM-VWLOTQADSA-N 1 0 440.591 4.687 40 0 IJABRO CNc1nc([C@H]2CCCCN2Cc2ccccc2-c2ccccc2OC)nc2c1C[NH2+]CC2 ZINC000019710340 569327479 /nfs/dbraw/zinc/32/74/79/569327479.db2.gz QWVMQBYLMQHOKN-XMMPIXPASA-N 1 0 443.595 4.567 40 0 IJABRO C/C(=C\c1ccccc1)C[NH+]1CCC(Cc2nn(C)cc2C(=O)NCc2ccccc2)CC1 ZINC000019756390 569328540 /nfs/dbraw/zinc/32/85/40/569328540.db2.gz MVPHHKNCNPXJPC-OQKWZONESA-N 1 0 442.607 4.708 40 0 IJABRO Cc1c2ccccc2oc1-c1nnc2sc(CC[N@@H+]3CC[C@@H](c4ccccc4)C3)nn21 ZINC000096194462 569386312 /nfs/dbraw/zinc/38/63/12/569386312.db2.gz VVMUSUFGNRHNTB-GOSISDBHSA-N 1 0 429.549 4.939 40 0 IJABRO O=C1[C@@H]2C[C@@H](C[N@@H+]2C2CCC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 ZINC000096111954 291393647 /nfs/dbraw/zinc/39/36/47/291393647.db2.gz WCMVKPSKRUORCG-ICSRJNTNSA-N 1 0 432.442 4.506 40 0 biogenic,in-vitro IJABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000006078227 193877774 /nfs/dbraw/zinc/87/77/74/193877774.db2.gz LMSCVURZNFXPLF-UHFFFAOYSA-N 1 0 436.625 4.767 40 0 IJABRO CC[NH+](CC)CCCNC(=S)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000006193170 193889938 /nfs/dbraw/zinc/88/99/38/193889938.db2.gz RJVGSJSERLPWCF-UHFFFAOYSA-N 1 0 442.673 4.578 40 0 IJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1C1CCCCC1 ZINC000223222336 193953817 /nfs/dbraw/zinc/95/38/17/193953817.db2.gz MYURDWLKHCOWMZ-ZEQRLZLVSA-N 1 0 439.673 4.929 40 0 IJABRO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000035031389 519825851 /nfs/dbraw/zinc/82/58/51/519825851.db2.gz CBPUGUZUVRCAPA-RLLPEYFOSA-N 1 0 442.566 4.666 40 0 IJABRO CC(C)c1ccccc1OC[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000034930114 519847178 /nfs/dbraw/zinc/84/71/78/519847178.db2.gz GZUZJIBZHURGIA-SANMLTNESA-N 1 0 444.619 4.957 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1F ZINC000012704971 520645063 /nfs/dbraw/zinc/64/50/63/520645063.db2.gz OGMLAMYXDKSPFV-UHFFFAOYSA-N 1 0 438.547 4.660 40 0 IJABRO CCOc1cc(C[NH2+]C(C)(C)CO)cc(Br)c1OCc1ccccc1Cl ZINC000022074132 520706347 /nfs/dbraw/zinc/70/63/47/520706347.db2.gz GGDLTHZBXJYKKM-UHFFFAOYSA-N 1 0 442.781 4.941 40 0 IJABRO CCOc1cc(C[NH2+]C(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022074130 520707444 /nfs/dbraw/zinc/70/74/44/520707444.db2.gz QCNDWHZGNXYWLN-UHFFFAOYSA-N 1 0 442.781 4.941 40 0 IJABRO CC[C@@H](OC[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC000034930429 523036379 /nfs/dbraw/zinc/03/63/79/523036379.db2.gz WJDHCLOFZSSEQT-WUFINQPMSA-N 1 0 444.619 4.922 40 0 IJABRO COc1ccc(-c2cccc(C[NH+]3CCC([C@@H](NC(C)=O)c4ccccn4)CC3)c2)cc1 ZINC000019020571 523140824 /nfs/dbraw/zinc/14/08/24/523140824.db2.gz OGTBHVGRZZFYOF-HHHXNRCGSA-N 1 0 429.564 4.847 40 0 IJABRO Cc1cc(C[NH+]2CCCCC2)oc1C(=O)N1CCC2(CC1)Nc1ccccc1-n1cccc12 ZINC000012117274 524676518 /nfs/dbraw/zinc/67/65/18/524676518.db2.gz XKWAWTIURXQYSM-UHFFFAOYSA-N 1 0 444.579 4.922 40 0 IJABRO COc1ccc(CC[NH2+]Cc2ccc(OCc3ccccc3F)c(OC)c2)cc1OC ZINC000008493602 556186596 /nfs/dbraw/zinc/18/65/96/556186596.db2.gz ZYURJUOKUWAYRE-UHFFFAOYSA-N 1 0 425.500 4.763 40 0 IJABRO O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039743560 556438046 /nfs/dbraw/zinc/43/80/46/556438046.db2.gz SUGKPTQFZROOKG-UHFFFAOYSA-N 1 0 439.987 4.817 40 0 IJABRO CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039755079 556439003 /nfs/dbraw/zinc/43/90/03/556439003.db2.gz KVYRVFFQXARWOQ-UHFFFAOYSA-N 1 0 427.976 4.719 40 0 IJABRO O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000030941525 556516168 /nfs/dbraw/zinc/51/61/68/556516168.db2.gz AKUQGGYHKCKNHJ-FQEVSTJZSA-N 1 0 439.987 4.817 40 0 IJABRO COC(=O)c1c(NC(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)sc2c1CCCC2 ZINC000038857903 556626031 /nfs/dbraw/zinc/62/60/31/556626031.db2.gz ZHHZBSARJPISAO-INIZCTEOSA-N 1 0 447.000 4.918 40 0 IJABRO CCOc1cc(C[NH2+]C[C@@H]2CCCO2)cc(Br)c1OCc1ccccc1F ZINC000016688715 556626724 /nfs/dbraw/zinc/62/67/24/556626724.db2.gz ABQMCPGNFAMOIZ-KRWDZBQOSA-N 1 0 438.337 4.835 40 0 IJABRO COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000044855670 556671866 /nfs/dbraw/zinc/67/18/66/556671866.db2.gz WLIIRJLDVPBVGQ-JOCHJYFZSA-N 1 0 442.987 4.979 40 0 IJABRO CC[C@H](NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1)c1ccc(OC)c(OC)c1 ZINC000044856825 556672520 /nfs/dbraw/zinc/67/25/20/556672520.db2.gz GXOKWVFXEBNDMX-NRFANRHFSA-N 1 0 430.976 4.837 40 0 IJABRO Cc1cc(OCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc(C)c1Br ZINC000044874927 556673977 /nfs/dbraw/zinc/67/39/77/556673977.db2.gz WGVQUULIEZBWHB-UHFFFAOYSA-N 1 0 445.401 4.747 40 0 IJABRO Cc1ccc(-c2ccccc2CC2(C(=O)NCC3CC[NH+](C)CC3)CCOCC2)c(C)c1 ZINC000019132883 556704622 /nfs/dbraw/zinc/70/46/22/556704622.db2.gz KDTLYJIMLGLUMZ-UHFFFAOYSA-N 1 0 434.624 4.768 40 0 IJABRO Cc1noc(C)c1COc1ccc(C[N@H+](C)C[C@H](O)Cn2c(C)c(C)c3ccccc32)cc1 ZINC000257331904 556705934 /nfs/dbraw/zinc/70/59/34/556705934.db2.gz XUTSSLLLSHVEBF-QHCPKHFHSA-N 1 0 447.579 4.935 40 0 IJABRO C=Cn1ncc(C[N@@H+]2CCC[C@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)c1C ZINC000019219908 556714530 /nfs/dbraw/zinc/71/45/30/556714530.db2.gz WDOYLMPLNPJVET-SFHVURJKSA-N 1 0 430.474 4.599 40 0 IJABRO O=C(c1cc([C@H]2CC[C@H](C[NH2+]Cc3ccccc3)CC2)nc2ccccc21)N1CCOCC1 ZINC000257280441 556714852 /nfs/dbraw/zinc/71/48/52/556714852.db2.gz OKVSRAHCCWVSTD-YHBQERECSA-N 1 0 443.591 4.771 40 0 IJABRO Cc1cccc(C[N@H+]2CC[C@@](Cc3ccccc3-c3ccncc3)(C(=O)NCC(C)C)C2)n1 ZINC000019236145 556720887 /nfs/dbraw/zinc/72/08/87/556720887.db2.gz MERHISGXZXIWLW-NDEPHWFRSA-N 1 0 442.607 4.659 40 0 IJABRO COc1ccccc1C[N@@H+]1CCC[C@@H]([C@@H](NC(=O)c2ccccc2C)c2ccccn2)C1 ZINC000019236843 556721560 /nfs/dbraw/zinc/72/15/60/556721560.db2.gz GVFQLIZOLGYTFV-ATIYNZHBSA-N 1 0 429.564 4.782 40 0 IJABRO O=C(c1ccncc1)N1C[C@@H](c2ccsc2)[C@@H]2C[N@H+](Cc3cccc(F)c3F)CC[C@@H]21 ZINC000019292752 556731936 /nfs/dbraw/zinc/73/19/36/556731936.db2.gz JTQGAMDCNUHKML-ONTIZHBOSA-N 1 0 439.531 4.552 40 0 IJABRO O=C(NCc1cccc(F)c1)c1cc([C@H]2CCC[N@H+](Cc3ccnc4ccccc34)C2)no1 ZINC000019376085 556751771 /nfs/dbraw/zinc/75/17/71/556751771.db2.gz RPIWKABZGXLTAV-FQEVSTJZSA-N 1 0 444.510 4.672 40 0 IJABRO COc1cccc(C[NH+]2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)c1OC ZINC000019450338 556761346 /nfs/dbraw/zinc/76/13/46/556761346.db2.gz DZPFAOGPUJIFKO-UHFFFAOYSA-N 1 0 447.583 4.756 40 0 IJABRO CC(C)Oc1ccc(C[NH+]2CCC([C@H](NC(=O)c3ccccn3)c3ccccn3)CC2)cc1 ZINC000019450600 556761559 /nfs/dbraw/zinc/76/15/59/556761559.db2.gz GSDNGJBNYBGPSZ-SANMLTNESA-N 1 0 444.579 4.647 40 0 IJABRO CCc1cc(C(F)(F)F)c2c(n1)onc2[C@@H]1CCC[N@H+](Cc2ccc(OC)c(CO)c2)C1 ZINC000019522013 556779029 /nfs/dbraw/zinc/77/90/29/556779029.db2.gz JUSLJYKMPXBNHA-OAHLLOKOSA-N 1 0 449.473 4.685 40 0 IJABRO CCc1ncc(C[N@@H+]2CCC[C@@H](c3cc4nc(C(C)C)cc(C(F)(F)F)n4n3)C2)cn1 ZINC000019523395 556780754 /nfs/dbraw/zinc/78/07/54/556780754.db2.gz HEMIZFFZGJUCJT-MRXNPFEDSA-N 1 0 432.494 4.604 40 0 IJABRO CCc1nccn1C[C@H](C)C(=O)Nc1ccc(Oc2cc(C)nc(C3CC[NH2+]CC3)c2)cc1 ZINC000019523594 556780957 /nfs/dbraw/zinc/78/09/57/556780957.db2.gz WGAFELKVPCGLAT-SFHVURJKSA-N 1 0 447.583 4.683 40 0 IJABRO CCN(CC)C(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CC[N@H+](Cc2cccc(C)n2)C1 ZINC000019526194 556784318 /nfs/dbraw/zinc/78/43/18/556784318.db2.gz AACDWZUCHWRQSI-MUUNZHRXSA-N 1 0 442.607 4.755 40 0 IJABRO 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COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000019568937 556809124 /nfs/dbraw/zinc/80/91/24/556809124.db2.gz XJPMIMWIIYHBCB-CJFMBICVSA-N 1 0 433.527 4.613 40 0 IJABRO COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2ccccc2F)C1 ZINC000019568957 556809162 /nfs/dbraw/zinc/80/91/62/556809162.db2.gz RCCXDFAGLGPRER-NBGIEHNGSA-N 1 0 433.527 4.613 40 0 IJABRO COc1cccc2cc(C[N@@H+]3CCC[C@H](c4cc(N(C)C)nc(-c5cccnc5)n4)C3)oc21 ZINC000019584428 556821985 /nfs/dbraw/zinc/82/19/85/556821985.db2.gz IYKJSCOHPZVIDU-FQEVSTJZSA-N 1 0 443.551 4.739 40 0 IJABRO Cc1ccc2c(c1)nnn2C1CC[NH+](CC(=O)N(C2CCCCC2)C2CCCCC2)CC1 ZINC000004895389 556824283 /nfs/dbraw/zinc/82/42/83/556824283.db2.gz VXYISOUNMAKNRN-UHFFFAOYSA-N 1 0 437.632 4.871 40 0 IJABRO COCCc1ncc(C[N@@H+]2CCC[C@H](c3ccc(Cc4ccc(Cl)cc4)cn3)C2)cn1 ZINC000019690232 556845692 /nfs/dbraw/zinc/84/56/92/556845692.db2.gz LEGWTSDBPHXMLJ-QFIPXVFZSA-N 1 0 436.987 4.684 40 0 IJABRO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[N@H+]4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000008917999 556851377 /nfs/dbraw/zinc/85/13/77/556851377.db2.gz ZEJRMEFSBLSGKA-KOVUFKRHSA-N 1 0 441.999 4.714 40 0 IJABRO COc1ccc(CC[NH+]2CCC([C@@H]3CC=CCN(Cc4cccc(OC)c4)C3=O)CC2)cc1 ZINC000019698348 556856418 /nfs/dbraw/zinc/85/64/18/556856418.db2.gz QCIKZAUUYDGQFQ-MHZLTWQESA-N 1 0 448.607 4.563 40 0 IJABRO CC(C)C(=O)N1CCCC[C@H]1c1nnc(C2CC[NH+](Cc3cc4ccccc4o3)CC2)o1 ZINC000072344932 556916189 /nfs/dbraw/zinc/91/61/89/556916189.db2.gz FLARFIVGWWOCSG-NRFANRHFSA-N 1 0 436.556 4.905 40 0 IJABRO Cc1cc(C)n2ncc(C[N@@H+]3CCCCC[C@H]3Cc3c4ccccc4sc3C(N)=O)c2n1 ZINC000072370690 556935914 /nfs/dbraw/zinc/93/59/14/556935914.db2.gz QGCKXTWQBUKZIF-IBGZPJMESA-N 1 0 447.608 4.647 40 0 IJABRO Fc1ccc(OCCc2cc([C@H]3CC[N@H+](Cc4ccc5ncccc5c4)C3)[nH]n2)cc1F ZINC000072371481 556938849 /nfs/dbraw/zinc/93/88/49/556938849.db2.gz SKKKUVQDSOJMEJ-IBGZPJMESA-N 1 0 434.490 4.847 40 0 IJABRO COCc1cc(C[N@@H+]2CCC[C@@H](c3cccc(Nc4ncccn4)n3)C2)ccc1OC(C)C ZINC000072376120 556954241 /nfs/dbraw/zinc/95/42/41/556954241.db2.gz UDODKVNPNSKJEI-OAQYLSRUSA-N 1 0 447.583 4.928 40 0 IJABRO CC(C)[N@@H+]1CCc2c(nc([C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)C3CCCC3)[nH]c2=O)C1 ZINC000072398783 556970560 /nfs/dbraw/zinc/97/05/60/556970560.db2.gz QLOBMSMQOHMTDO-ZEQRLZLVSA-N 1 0 448.611 4.586 40 0 IJABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc(OCCSc3ccccc3)cc2)C1 ZINC000020049391 556974363 /nfs/dbraw/zinc/97/43/63/556974363.db2.gz UFXDMQKMCIDSMB-SFTDATJTSA-N 1 0 426.626 4.956 40 0 IJABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)C1 ZINC000020109039 556984545 /nfs/dbraw/zinc/98/45/45/556984545.db2.gz KZDWSVOIHHHZOO-IBGZPJMESA-N 1 0 445.529 4.900 40 0 IJABRO O=C(COc1cccc(Cl)c1)N1CCC[C@]2(CCC[N@H+]2Cc2ccc(F)cc2)CC1 ZINC000585100313 557034152 /nfs/dbraw/zinc/03/41/52/557034152.db2.gz AYEJCMHROQCPBS-DEOSSOPVSA-N 1 0 430.951 4.905 40 0 IJABRO [NH2+]=C(Nc1ccc(Cl)cc1)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1 ZINC000020555635 557121983 /nfs/dbraw/zinc/12/19/83/557121983.db2.gz RNWNQZZGZQYANO-UHFFFAOYSA-N 1 0 442.957 4.784 40 0 IJABRO COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(C[NH+]2CCCCC2)cc1 ZINC000006289396 557150766 /nfs/dbraw/zinc/15/07/66/557150766.db2.gz FGLVTHXAJZNNLU-UHFFFAOYSA-N 1 0 433.577 4.961 40 0 IJABRO COc1ccc(C[NH+]2CCC3(CC2)C[C@@H](CC(=O)NCC2CC2)c2ccccc2O3)cc1 ZINC000096053102 557166467 /nfs/dbraw/zinc/16/64/67/557166467.db2.gz QLTJJKWNKDLORF-JOCHJYFZSA-N 1 0 434.580 4.512 40 0 IJABRO C[NH+]1CCC(Oc2ccc(NC(=O)CCCN3c4cccc5cccc(c45)C3=O)cc2)CC1 ZINC000219475669 557252592 /nfs/dbraw/zinc/25/25/92/557252592.db2.gz ATQYWMHMPAOJLS-UHFFFAOYSA-N 1 0 443.547 4.692 40 0 IJABRO CC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(C[NH2+]CCc3ccccc3)cc12 ZINC000057720584 557259312 /nfs/dbraw/zinc/25/93/12/557259312.db2.gz KDGCQWLSLAKBAS-UHFFFAOYSA-N 1 0 434.971 4.997 40 0 IJABRO CC(=O)N1Cc2ccccc2O[C@@H](C2CC[NH+](Cc3ccc(OC(F)(F)F)cc3)CC2)C1 ZINC000057773775 557263356 /nfs/dbraw/zinc/26/33/56/557263356.db2.gz VFNLPSGPYHIUKZ-HSZRJFAPSA-N 1 0 448.485 4.607 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@](Cc3cc(-c4ccc(C)cc4)no3)(C(=O)N(C)C)C2)c1 ZINC000057775176 557265100 /nfs/dbraw/zinc/26/51/00/557265100.db2.gz HLGCQVMCXVNPCQ-HHHXNRCGSA-N 1 0 447.579 4.572 40 0 IJABRO Cc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCC[N@H+](Cc4ccccc4Cl)C3)n2)cc1 ZINC000222596928 557358478 /nfs/dbraw/zinc/35/84/78/557358478.db2.gz GSAOYEWUKMDUAY-HXUWFJFHSA-N 1 0 438.959 4.569 40 0 IJABRO C[C@H](O)C[N@H+](Cc1cccn1Cc1ccc(Cl)c(Cl)c1)Cc1ccc2c(c1)OCO2 ZINC000013991923 557400430 /nfs/dbraw/zinc/40/04/30/557400430.db2.gz HITMOMIPLSSFHT-INIZCTEOSA-N 1 0 447.362 4.955 40 0 IJABRO CCOc1cc2c(cc1CN(Cc1ccccn1)C1CC(C)(C)[NH2+]C(C)(C)C1)OCO2 ZINC000013992637 557400766 /nfs/dbraw/zinc/40/07/66/557400766.db2.gz BCUZHQMNCVXHND-UHFFFAOYSA-N 1 0 425.573 4.520 40 0 IJABRO Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)o1 ZINC000223287519 557456095 /nfs/dbraw/zinc/45/60/95/557456095.db2.gz NLZCSNGGIMALJO-FCHUYYIVSA-N 1 0 441.000 4.838 40 0 IJABRO Cc1cc(OCC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc(C)c1Br ZINC000224674816 557639757 /nfs/dbraw/zinc/63/97/57/557639757.db2.gz IYHBZDOGOVRZKU-UHFFFAOYSA-N 1 0 445.401 4.747 40 0 IJABRO Oc1ccc(Cl)cc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cc[nH+]cc1 ZINC000224862357 557659879 /nfs/dbraw/zinc/65/98/79/557659879.db2.gz SKIFGZHKCCZFSG-FGZHOGPDSA-N 1 0 447.951 4.803 40 0 IJABRO Cc1cccc(C2(C(=O)Nc3ccc(OCC[N@H+]4CCCC[C@@H]4C)cc3)CCOCC2)c1 ZINC000225566782 557743629 /nfs/dbraw/zinc/74/36/29/557743629.db2.gz IGBFVIHMSBEHNF-QFIPXVFZSA-N 1 0 436.596 4.935 40 0 IJABRO CC[NH+](CC)CCCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1 ZINC000225571749 557744667 /nfs/dbraw/zinc/74/46/67/557744667.db2.gz UNMMLWLQXBATPV-UHFFFAOYSA-N 1 0 428.548 4.623 40 0 IJABRO C[C@@H](C(=O)N1CCC(c2ccc(Cc3ccc(C(F)(F)F)cc3)cn2)CC1)[NH+]1CCCC1 ZINC000257205199 568667521 /nfs/dbraw/zinc/66/75/21/568667521.db2.gz AYAZAOWZMJGPJJ-SFHVURJKSA-N 1 0 445.529 4.882 40 0 IJABRO COc1ccc(-c2nccc([C@H]3CCCN3C(=O)c3ccccc3C[NH+]3CCCC3)n2)cc1 ZINC000257212246 568670774 /nfs/dbraw/zinc/67/07/74/568670774.db2.gz CCMWFTDMCBKCER-RUZDIDTESA-N 1 0 442.563 4.725 40 0 IJABRO Cc1cccc(C[NH+]2CCC(Cc3ccc(-c4cccnc4)cc3)(C(=O)NC(C)C)CC2)n1 ZINC000257228760 568678373 /nfs/dbraw/zinc/67/83/73/568678373.db2.gz FVCWVJYPVDEJJY-UHFFFAOYSA-N 1 0 442.607 4.802 40 0 IJABRO c1ccc(O[C@@H]2COC3(C2)CC[NH+](Cc2cccc(OCc4ccccn4)c2)CC3)cc1 ZINC000257234718 568681240 /nfs/dbraw/zinc/68/12/40/568681240.db2.gz GUVQYZUFLHJXRO-SANMLTNESA-N 1 0 430.548 4.863 40 0 IJABRO COc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)CC(C)C)cc1C[NH+](C)C ZINC000257248002 568687632 /nfs/dbraw/zinc/68/76/32/568687632.db2.gz JBPWVZJQOHZEFM-GYBRQHESSA-N 1 0 442.644 4.802 40 0 IJABRO Cc1csc(Nc2cc(C)[nH+]c([C@H]3CCCN(C(=O)c4cn5ccc(C)cc5n4)C3)c2)n1 ZINC000257267834 568696621 /nfs/dbraw/zinc/69/66/21/568696621.db2.gz MIYFFNJIAVKCCN-SFHVURJKSA-N 1 0 446.580 4.874 40 0 IJABRO CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@@H+]3CC3CCCCC3)nn2c1C ZINC000257272827 568698821 /nfs/dbraw/zinc/69/88/21/568698821.db2.gz NEAXVXWEUGVNTL-QHCPKHFHSA-N 1 0 425.621 4.522 40 0 IJABRO Cc1nc([C@H]2CC[N@H+](CC3CCCCC3)C2)nc2c1CCC(=O)N2CCc1ccccc1 ZINC000257274914 568700103 /nfs/dbraw/zinc/70/01/03/568700103.db2.gz NNEQYKRGOHNZQN-QHCPKHFHSA-N 1 0 432.612 4.677 40 0 IJABRO COc1ccccc1CC(=O)N[C@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2ccc(F)cc2)C1 ZINC000257312920 568716912 /nfs/dbraw/zinc/71/69/12/568716912.db2.gz UQESDCXLRAISCI-CUNXSJBXSA-N 1 0 447.554 4.542 40 0 IJABRO Cc1ccc(OC[C@@H](O)C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)c(C(C)(C)C)c1 ZINC000026781615 568862861 /nfs/dbraw/zinc/86/28/61/568862861.db2.gz FMMCLZQXHHVBMV-NRFANRHFSA-N 1 0 431.020 4.816 40 0 IJABRO CCN(CC)C(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063356 569219748 /nfs/dbraw/zinc/21/97/48/569219748.db2.gz KLPGHOBSLLOBGE-UHFFFAOYSA-N 1 0 427.976 4.673 40 0 IJABRO CCOC(=O)c1c(NC(=O)C2CC[NH+](Cc3ccccc3C)CC2)sc2c1CCCC2 ZINC000009062934 569219803 /nfs/dbraw/zinc/21/98/03/569219803.db2.gz BJFXGRCHMBUSFC-UHFFFAOYSA-N 1 0 440.609 4.963 40 0 IJABRO Cc1nc([C@@H]2CC[N@@H+](C3CCCCC3)C2)nc2c1CCC(=O)N2CCc1ccccc1F ZINC000019696166 569229686 /nfs/dbraw/zinc/22/96/86/569229686.db2.gz CRJRWNQKXGZYRW-HXUWFJFHSA-N 1 0 436.575 4.568 40 0 IJABRO CC(C)c1ccc(C[N@@H+]2CC[C@@H](c3c4cccnc4sc3C(=O)N3CCOCC3)C2)cc1 ZINC000019702157 569231817 /nfs/dbraw/zinc/23/18/17/569231817.db2.gz DSRYVAIHGJFQFK-OAQYLSRUSA-N 1 0 449.620 4.882 40 0 IJABRO COc1ccc(C[N@@H+]2CC[C@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)cc1OC ZINC000019705139 569234007 /nfs/dbraw/zinc/23/40/07/569234007.db2.gz DAEFMKJNCMOGLM-KRWDZBQOSA-N 1 0 427.932 4.649 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@@](O)(c3nc(C)c(COc4ccccc4)s3)CC2)c1 ZINC000019705274 569234122 /nfs/dbraw/zinc/23/41/22/569234122.db2.gz DPPCPYGKBPCRNU-VWLOTQADSA-N 1 0 438.593 4.913 40 0 IJABRO Cc1ncc(C[N@@H+]2CCC[C@](O)(c3nc(C)c(COc4ccccc4)s3)CC2)s1 ZINC000019705377 569234266 /nfs/dbraw/zinc/23/42/66/569234266.db2.gz HWHHIPVTUQZVTN-JOCHJYFZSA-N 1 0 429.611 4.669 40 0 IJABRO CC[NH+](CC)[C@@H]1C[C@H](C(C)C)O[C@H](c2ccc(NC(=O)Cn3nnc4ccccc43)cc2)C1 ZINC000019711869 569235059 /nfs/dbraw/zinc/23/50/59/569235059.db2.gz VXQFEUXHTFHCEH-SDUSCBPUSA-N 1 0 449.599 4.657 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000006078318 193877800 /nfs/dbraw/zinc/87/78/00/193877800.db2.gz GFGZUSSYWRIVPH-UHFFFAOYSA-N 1 0 436.625 4.686 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078393 193877854 /nfs/dbraw/zinc/87/78/54/193877854.db2.gz VSSKUPOHCREZSU-UHFFFAOYSA-N 1 0 436.625 4.686 40 0 IJABRO CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000035031394 519826015 /nfs/dbraw/zinc/82/60/15/519826015.db2.gz CBPUGUZUVRCAPA-JBJBFBLISA-N 1 0 442.566 4.666 40 0 IJABRO CCCOc1ccccc1C[NH+]1CCC(O)(Cn2c(C(F)(F)F)cc3cccnc32)CC1 ZINC000012233799 520475434 /nfs/dbraw/zinc/47/54/34/520475434.db2.gz NGTMSVCXYBNFOE-UHFFFAOYSA-N 1 0 447.501 4.871 40 0 IJABRO Cc1nc2cc(C(F)(F)F)ccc2n1C1CC[NH+](CC(=O)N2[C@@H](C)CCC[C@@H]2C)CC1 ZINC000012640252 527119439 /nfs/dbraw/zinc/11/94/39/527119439.db2.gz JWPPTNGTWUKSGL-HOTGVXAUSA-N 1 0 436.522 4.790 40 0 IJABRO COc1cc([C@H](C)O)ccc1OCCC[NH+]1CCC(c2noc3cc(F)ccc32)CC1 ZINC000003991232 555952152 /nfs/dbraw/zinc/95/21/52/555952152.db2.gz SBKZGLWZGZQVHA-INIZCTEOSA-N 1 0 428.504 4.677 40 0 in-vitro IJABRO O=C(O[C@H]1CCC[N@H+](C/C=C\c2ccccc2)C1)C(O)(c1ccccc1)c1ccccc1 ZINC000004962053 556023628 /nfs/dbraw/zinc/02/36/28/556023628.db2.gz PGZLDLPELYXORR-WZYKBHSMSA-N 1 0 427.544 4.644 40 0 IJABRO O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039762736 556436602 /nfs/dbraw/zinc/43/66/02/556436602.db2.gz JAXSYXRYGWBJDP-UHFFFAOYSA-N 1 0 439.987 4.817 40 0 IJABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)CC1 ZINC000039744512 556438041 /nfs/dbraw/zinc/43/80/41/556438041.db2.gz QVDNLUDAPRAGSW-UHFFFAOYSA-N 1 0 441.575 4.776 40 0 IJABRO Cc1ccccc1C[NH+]1CCC(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)CC1 ZINC000039750938 556438382 /nfs/dbraw/zinc/43/83/82/556438382.db2.gz HWSYIEUGTYFFJL-UHFFFAOYSA-N 1 0 426.004 4.518 40 0 IJABRO CCOC(=O)c1c(NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)sc2c1CCCC2 ZINC000039751620 556438787 /nfs/dbraw/zinc/43/87/87/556438787.db2.gz GJVIRIIRUJHQOU-UHFFFAOYSA-N 1 0 444.572 4.793 40 0 IJABRO CCCC[NH+](CCCC)Cc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1 ZINC000032126343 556535239 /nfs/dbraw/zinc/53/52/39/556535239.db2.gz BVMPRLWUJNEGPD-UHFFFAOYSA-N 1 0 441.597 4.944 40 0 IJABRO O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038854552 556625352 /nfs/dbraw/zinc/62/53/52/556625352.db2.gz XPMZDGQWYZSBNF-FQEVSTJZSA-N 1 0 437.559 4.739 40 0 IJABRO CCOc1ccc(CNC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)cc1OCC ZINC000044882945 556674404 /nfs/dbraw/zinc/67/44/04/556674404.db2.gz QBBHBPWTERLCAQ-HXUWFJFHSA-N 1 0 430.976 4.666 40 0 IJABRO CC(=O)N[C@@H](c1ccccn1)C1CC[NH+](Cc2ccc(OCc3ccccc3F)cc2)CC1 ZINC000019020530 556693385 /nfs/dbraw/zinc/69/33/85/556693385.db2.gz SZJOUNAPWSDMOT-HHHXNRCGSA-N 1 0 447.554 4.889 40 0 IJABRO COc1ccccc1-c1ccc(C[N@@H+]2CCC[C@@H]([C@@H](NC(C)=O)c3nccs3)C2)cc1 ZINC000019020987 556693602 /nfs/dbraw/zinc/69/36/02/556693602.db2.gz QLGIEBAFAJBLPT-ZJSXRUAMSA-N 1 0 435.593 4.908 40 0 IJABRO COc1cc(C[NH+]2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)ccc1OC1CCCC1 ZINC000019021096 556693673 /nfs/dbraw/zinc/69/36/73/556693673.db2.gz BJYQXBZKIBGPHX-UHFFFAOYSA-N 1 0 440.559 4.783 40 0 IJABRO Cc1[nH]c2ccc(F)cc2c1[C@@H](O)C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(C)c(C)cc1O2 ZINC000019125102 556702769 /nfs/dbraw/zinc/70/27/69/556702769.db2.gz IGEDSXKEPFPCRT-PKTZIBPZSA-N 1 0 438.543 4.616 40 0 IJABRO Cc1cc(C)cc(-c2cccc(CC3(C(=O)NC[C@@H]4CCC[N@@H+](C)C4)CCOCC3)c2)c1 ZINC000257339207 556706831 /nfs/dbraw/zinc/70/68/31/556706831.db2.gz ZASJVASTMRMFPH-DEOSSOPVSA-N 1 0 434.624 4.768 40 0 IJABRO c1cnc(Oc2cccc(C[N@H+]3CCOC[C@H](Cc4ccc5ccncc5c4)C3)c2)nc1 ZINC000257225970 556708706 /nfs/dbraw/zinc/70/87/06/556708706.db2.gz FIQBKIVNGBQBPO-JOCHJYFZSA-N 1 0 426.520 4.508 40 0 IJABRO Cc1c2cc(C)ccc2oc1C(=O)N1CCC(O)(C[N@@H+]2CCCC[C@H]2c2cccnc2)CC1 ZINC000019220373 556715164 /nfs/dbraw/zinc/71/51/64/556715164.db2.gz UUTMQRVJBTUFIR-QHCPKHFHSA-N 1 0 447.579 4.639 40 0 IJABRO COc1ccc(C[NH+]2CCC([C@@H](NC(=O)c3ccccc3C)c3ccccn3)CC2)cc1 ZINC000019236862 556721570 /nfs/dbraw/zinc/72/15/70/556721570.db2.gz UZASKQGDTFYXDG-AREMUKBSSA-N 1 0 429.564 4.782 40 0 IJABRO O=C(CCc1ccccc1)N[C@@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2cccc(F)c2)C1 ZINC000019370900 556748355 /nfs/dbraw/zinc/74/83/55/556748355.db2.gz AOLNUQZENUMDSL-YIXXDRMTSA-N 1 0 431.555 4.923 40 0 IJABRO O=C(CCc1ccccc1)N[C@@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2cccc(F)c2)C1 ZINC000019370904 556748488 /nfs/dbraw/zinc/74/84/88/556748488.db2.gz AOLNUQZENUMDSL-WNCULLNHSA-N 1 0 431.555 4.923 40 0 IJABRO C[C@H]1Cc2cc(C[NH+]3CCC([C@H](NC(=O)c4cccs4)c4ccccn4)CC3)ccc2O1 ZINC000019498180 556770583 /nfs/dbraw/zinc/77/05/83/556770583.db2.gz USYBJAWRWPWPSO-BVZFJXPGSA-N 1 0 447.604 4.850 40 0 IJABRO CCn1cc([C@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(C)c(C)cc2O3)c2ccccc21 ZINC000019524758 556782027 /nfs/dbraw/zinc/78/20/27/556782027.db2.gz KEPPBOCTQJOAGO-JWQCQUIFSA-N 1 0 434.580 4.662 40 0 IJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1 ZINC000001371364 556784256 /nfs/dbraw/zinc/78/42/56/556784256.db2.gz IWBIXQCAOYHKNO-JOCHJYFZSA-N 1 0 432.568 4.663 40 0 IJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1 ZINC000001371576 556784450 /nfs/dbraw/zinc/78/44/50/556784450.db2.gz KDBIDHRAHDXKKU-HSZRJFAPSA-N 1 0 432.568 4.663 40 0 IJABRO CCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CC[N@H+](Cc2cnc(C(C)C)nc2)C1 ZINC000019529191 556790531 /nfs/dbraw/zinc/79/05/31/556790531.db2.gz NBKJAODBAGNJKE-SANMLTNESA-N 1 0 448.636 4.899 40 0 IJABRO Cc1[nH]c2ccccc2c1[C@H](O)C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(Cl)ccc1O2 ZINC000019581641 556819696 /nfs/dbraw/zinc/81/96/96/556819696.db2.gz PSRCSYBFNIBMGX-NHCUHLMSSA-N 1 0 426.944 4.514 40 0 IJABRO O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000004971364 556826453 /nfs/dbraw/zinc/82/64/53/556826453.db2.gz UJWXWECFGGRPCB-UHFFFAOYSA-N 1 0 425.573 4.981 40 0 IJABRO Cc1ccc(CN2C(=O)CCc3c(C)nc([C@H]4CCC[N@@H+]4CCc4ccccc4)nc32)cc1 ZINC000019743116 556887412 /nfs/dbraw/zinc/88/74/12/556887412.db2.gz ANVZSKGVKLTSJK-RUZDIDTESA-N 1 0 440.591 4.952 40 0 IJABRO O=C(N[C@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2ccc(F)c(F)c2)C1)c1cccs1 ZINC000072330416 556905485 /nfs/dbraw/zinc/90/54/85/556905485.db2.gz BDSNDCCWSDDRFK-VGSWGCGISA-N 1 0 427.520 4.805 40 0 IJABRO Cc1cc(-c2cncnc2)cc([C@@H]2CCC[N@@H+](Cc3cc4ccccc4nc3N(C)C)C2)n1 ZINC000072353671 556927745 /nfs/dbraw/zinc/92/77/45/556927745.db2.gz OEEBMDGLRKSQCD-OAQYLSRUSA-N 1 0 438.579 4.841 40 0 IJABRO Cc1cccc(CNC(=O)C2(Cc3cccc([C@H]4CCC[N@@H+](C(C)C)C4)c3)CCOCC2)n1 ZINC000072372268 556941906 /nfs/dbraw/zinc/94/19/06/556941906.db2.gz URYSSRJTFMPEFB-VWLOTQADSA-N 1 0 449.639 4.634 40 0 IJABRO Cc1cc(Nc2ccccn2)cc([C@@H]2CCCN(C(=O)c3cn4cc(Cl)ccc4n3)C2)[nH+]1 ZINC000072375003 556950053 /nfs/dbraw/zinc/95/00/53/556950053.db2.gz XKYUKLDRASRGKC-QGZVFWFLSA-N 1 0 446.942 4.850 40 0 IJABRO Cc1cc(Nc2ccccn2)cc([C@H]2CCCN(C(=O)c3cn4cc(Cl)ccc4n3)C2)[nH+]1 ZINC000072375004 556950100 /nfs/dbraw/zinc/95/01/00/556950100.db2.gz XKYUKLDRASRGKC-KRWDZBQOSA-N 1 0 446.942 4.850 40 0 IJABRO OCCCn1cc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ccccn3)n2)c2ccccc21 ZINC000072375758 556952863 /nfs/dbraw/zinc/95/28/63/556952863.db2.gz WDICLCNBTJKFNQ-DEOSSOPVSA-N 1 0 427.552 4.894 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@H](c3cccc(Nc4nc(C)cc(C)n4)n3)C2)cc1CO ZINC000072376111 556954218 /nfs/dbraw/zinc/95/42/18/556954218.db2.gz GPDZNQAHGLHQOW-NRFANRHFSA-N 1 0 447.583 4.503 40 0 IJABRO O=C(c1sc2ccccc2c1C[C@H]1CCCCC[N@@H+]1Cc1ccccn1)N1CCOCC1 ZINC000072380096 556957628 /nfs/dbraw/zinc/95/76/28/556957628.db2.gz HRGLJZOKOFXMNX-OAQYLSRUSA-N 1 0 449.620 4.756 40 0 IJABRO Clc1ccc(COc2ccc(Cl)cc2C[NH2+]CCN2CCOCC2)c(Cl)c1 ZINC000023255796 557079274 /nfs/dbraw/zinc/07/92/74/557079274.db2.gz QGWONGJFJYSZMQ-UHFFFAOYSA-N 1 0 429.775 4.648 40 0 IJABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3ccccc3)cc2c1 ZINC000006135057 557145273 /nfs/dbraw/zinc/14/52/73/557145273.db2.gz PEVYXDSZAWOGLH-UHFFFAOYSA-N 1 0 436.625 4.631 40 0 IJABRO O=c1[nH]c2c(cc1C[NH2+]CCc1ccccc1)c(-c1cccc(F)c1)nn2-c1ccccc1 ZINC000013564740 557340945 /nfs/dbraw/zinc/34/09/45/557340945.db2.gz VJUMLNNAICQEJP-UHFFFAOYSA-N 1 0 438.506 4.852 40 0 IJABRO CNC(=O)c1sc2ccccc2c1C[C@H]1CCCC[N@@H+]1Cc1cccc(OC)c1OC ZINC000072370596 557388764 /nfs/dbraw/zinc/38/87/64/557388764.db2.gz KTYXIIFEVQIVBM-GOSISDBHSA-N 1 0 438.593 4.875 40 0 IJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1C1CCCCC1 ZINC000223222159 557447527 /nfs/dbraw/zinc/44/75/27/557447527.db2.gz MYURDWLKHCOWMZ-DNQXCXABSA-N 1 0 439.673 4.929 40 0 IJABRO C[C@H]1CCCC[N@@H+]1C[C@@]1(C)COc2c(Br)cc(Br)cc2C1=O ZINC000016608976 557474974 /nfs/dbraw/zinc/47/49/74/557474974.db2.gz LPOZMPDPRTXQTO-GTNSWQLSSA-N 1 0 431.168 4.667 40 0 IJABRO CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000223788669 557513390 /nfs/dbraw/zinc/51/33/90/557513390.db2.gz UXEBMYZFAIREHP-RPWUZVMVSA-N 1 0 441.560 4.843 40 0 IJABRO C[C@H](Oc1ccc(Br)cc1)C(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224686884 557640422 /nfs/dbraw/zinc/64/04/22/557640422.db2.gz BMVMBOMSGDXSRF-KRWDZBQOSA-N 1 0 431.374 4.519 40 0 IJABRO Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)ccc1F ZINC000224892035 557663707 /nfs/dbraw/zinc/66/37/07/557663707.db2.gz XTCXLTCIGCBUSI-DHIUTWEWSA-N 1 0 429.524 4.892 40 0 IJABRO CCn1c(=O)sc2cc(NC(=O)C3CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc21 ZINC000225110873 557688545 /nfs/dbraw/zinc/68/85/45/557688545.db2.gz SGUHXAHDMRPKBU-UHFFFAOYSA-N 1 0 429.973 4.587 40 0 IJABRO Cc1cccc(C2(C(=O)Nc3ccc(OCC[NH+]4CCCCCC4)cc3)CCOCC2)c1 ZINC000225566935 557743704 /nfs/dbraw/zinc/74/37/04/557743704.db2.gz DSGOTJKFTJMIBB-UHFFFAOYSA-N 1 0 436.596 4.937 40 0 IJABRO C[NH+]1CCC(Oc2ccc(CNC(=S)Nc3ccc(OC4CCCC4)cc3)cc2)CC1 ZINC000225773570 557775875 /nfs/dbraw/zinc/77/58/75/557775875.db2.gz XJYOXPDGUQMPPD-UHFFFAOYSA-N 1 0 439.625 4.968 40 0 IJABRO CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@H]4CC[N@@H+]3C[C@@H]4C(=O)Nc3ccccc3)nn2)cc1 ZINC000008299292 560208576 /nfs/dbraw/zinc/20/85/76/560208576.db2.gz ZQBJGYWBEGXODV-HUVFLSCGSA-N 1 0 443.595 4.592 40 0 biogenic,in-vitro IJABRO Cc1cc(C(=O)N(C)C)nc([C@@]2(C)CCC[N@H+](Cc3cccc(-c4cccc(F)c4)c3)C2)n1 ZINC000257216313 568672450 /nfs/dbraw/zinc/67/24/50/568672450.db2.gz CTZFPAFPLUOICF-MHZLTWQESA-N 1 0 446.570 4.847 40 0 IJABRO CN(CC(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1)Cc1ccc(F)cc1 ZINC000257238133 568683124 /nfs/dbraw/zinc/68/31/24/568683124.db2.gz HJTFUNLBXIHVMM-HSZRJFAPSA-N 1 0 439.506 4.729 40 0 IJABRO Cc1cc(C(=O)N(C)C)nc([C@]2(C)CCC[N@H+](Cc3cccc(-c4ccc(F)cc4)c3)C2)n1 ZINC000257242752 568684936 /nfs/dbraw/zinc/68/49/36/568684936.db2.gz IDZHDHGSSDJPLX-HHHXNRCGSA-N 1 0 446.570 4.847 40 0 IJABRO Cc1nc([C@@H]2CCC[N@H+](Cc3cccc(F)c3)C2)nc(C)c1CC(=O)NC1CCCCC1 ZINC000257252171 568689572 /nfs/dbraw/zinc/68/95/72/568689572.db2.gz JTUQUSBFLDRRAI-OAQYLSRUSA-N 1 0 438.591 4.604 40 0 IJABRO COc1cccc(Cc2ccc(C3CCN(C(=O)CC[N@@H+]4CCC[C@H](C)C4)CC3)nc2)c1 ZINC000257296877 568709892 /nfs/dbraw/zinc/70/98/92/568709892.db2.gz REUDORLCZMKHMA-NRFANRHFSA-N 1 0 435.612 4.509 40 0 IJABRO COc1ccc(CC(=O)N2CC[C@H](c3cc(Nc4cccc(F)c4)cc(C)[nH+]3)C2)cc1OC ZINC000257326449 568723011 /nfs/dbraw/zinc/72/30/11/568723011.db2.gz WXGPHVBLBHILSL-IBGZPJMESA-N 1 0 449.526 4.849 40 0 IJABRO Cc1nc([C@@H]2CCC[N@H+](Cc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccc(F)cc1 ZINC000257343929 568730154 /nfs/dbraw/zinc/73/01/54/568730154.db2.gz ZUZKQCUKZJESCC-OAQYLSRUSA-N 1 0 432.543 4.793 40 0 IJABRO COc1cc(CCC(=O)N2CCC[C@H](c3cc(Nc4cccc(F)c4)cc(C)[nH+]3)C2)on1 ZINC000257344919 568730823 /nfs/dbraw/zinc/73/08/23/568730823.db2.gz ZZFWAJFJJWHKQB-KRWDZBQOSA-N 1 0 438.503 4.608 40 0 IJABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2Cl)cc(-c2ccccc2)n1 ZINC000329012547 568809282 /nfs/dbraw/zinc/80/92/82/568809282.db2.gz MKFGMYMBEMKKHV-UHFFFAOYSA-N 1 0 449.908 4.767 40 0 IJABRO Cn1ccnc1-c1nc(NC2CC[NH+](Cc3ccccc3)CC2)ncc1-c1cccc(F)c1 ZINC000057775462 568909442 /nfs/dbraw/zinc/90/94/42/568909442.db2.gz ODBGLEADSUFYGH-UHFFFAOYSA-N 1 0 442.542 4.760 40 0 IJABRO Cc1cc(C(F)(F)F)n2nc([C@@H]3CCC[N@H+]3[C@H](C)CC(=O)Nc3ccccc3)cc2n1 ZINC000247816956 569206208 /nfs/dbraw/zinc/20/62/08/569206208.db2.gz DILBGUOOQLGLQX-QAPCUYQASA-N 1 0 431.462 4.611 40 0 IJABRO CNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](C[C@H](C)c2ccccc2)C1 ZINC000247988332 569206790 /nfs/dbraw/zinc/20/67/90/569206790.db2.gz ZUUYYBLBKRDYCG-RBISFHTESA-N 1 0 427.592 4.923 40 0 IJABRO COC(=O)c1c(NC(=O)C2CC[NH+](Cc3ccccc3C)CC2)sc2c1CCCC2 ZINC000009062935 569219746 /nfs/dbraw/zinc/21/97/46/569219746.db2.gz RVOUVRRNYCGJAR-UHFFFAOYSA-N 1 0 426.582 4.573 40 0 IJABRO CNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](C[C@@H](C)c2ccccc2)C1 ZINC000019456095 569226573 /nfs/dbraw/zinc/22/65/73/569226573.db2.gz ZUUYYBLBKRDYCG-SKCUWOTOSA-N 1 0 427.592 4.923 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CC[C@](Cc2cc(C3CCCCC3)no2)(C(=O)N(C)C)C1 ZINC000019739240 569236517 /nfs/dbraw/zinc/23/65/17/569236517.db2.gz RYTKHLJGMNEMON-AREMUKBSSA-N 1 0 439.600 4.562 40 0 IJABRO COc1ccc(NC(=O)c2cnc(C)nc2CC2CC[NH+](C[C@@H]3CC=CCC3)CC2)cc1 ZINC000019757174 569236956 /nfs/dbraw/zinc/23/69/56/569236956.db2.gz GSAWNGRSVUZZJN-OAQYLSRUSA-N 1 0 434.584 4.657 40 0 IJABRO COc1ccccc1NC(=O)c1cnc([C@H]2CC[N@H+](Cc3cccc(Cl)c3)C2)nc1C ZINC000019766097 569239184 /nfs/dbraw/zinc/23/91/84/569239184.db2.gz JLDARVOCRIIFQW-SFHVURJKSA-N 1 0 436.943 4.689 40 0 IJABRO COc1ccc(NC(=O)c2cnc([C@@H]3CC[N@H+](Cc4ccccc4Cl)C3)nc2C)cc1 ZINC000019766216 569239353 /nfs/dbraw/zinc/23/93/53/569239353.db2.gz XJHJAOFUQXSLOD-GOSISDBHSA-N 1 0 436.943 4.689 40 0 IJABRO C[NH+]1CCN(c2ccc(Nc3nc4ccsc4c(Oc4cccc(N)c4)n3)cc2)CC1 ZINC000220991028 569256387 /nfs/dbraw/zinc/25/63/87/569256387.db2.gz WJNHDWYVKAPANE-UHFFFAOYSA-N 1 0 432.553 4.561 40 0 IJABRO CC[NH+](CC)[C@@H]1C[C@H](C(C)C)O[C@H](c2ccccc2NC(=O)Cn2nnc3ccccc32)C1 ZINC000019712197 569327634 /nfs/dbraw/zinc/32/76/34/569327634.db2.gz HSBITIONGYKGMK-WVQWTBLQSA-N 1 0 449.599 4.657 40 0 IJABRO CC(C)c1cc(N2CCc3cc(Br)ccc3C2)nc(NCc2ccccc2)[nH+]1 ZINC000328966943 569583477 /nfs/dbraw/zinc/58/34/77/569583477.db2.gz CPJKYZIPUNRARY-UHFFFAOYSA-N 1 0 437.385 5.537 40 0 IJABRO Cc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 ZINC000006245242 193894122 /nfs/dbraw/zinc/89/41/22/193894122.db2.gz WYIREFATSVPUGL-UHFFFAOYSA-N 1 0 436.625 4.604 40 0 IJABRO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ncoc1-c1cccs1 ZINC000013565403 132350216 /nfs/dbraw/zinc/35/02/16/132350216.db2.gz SMNQTTFGOQEUCN-UHFFFAOYSA-N 1 0 444.560 4.978 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000036719629 521808221 /nfs/dbraw/zinc/80/82/21/521808221.db2.gz YREZQDQNYOVKIQ-IRLDBZIGSA-N 1 0 435.593 4.843 40 0 IJABRO CCn1c2ccccc2c2cc(C[NH2+]CCSc3nnnn3-c3ccccc3)ccc21 ZINC000022108086 523273729 /nfs/dbraw/zinc/27/37/29/523273729.db2.gz PYDURHPPRRRVHB-UHFFFAOYSA-N 1 0 428.565 4.672 40 0 IJABRO COc1ccc(C)cc1C[N@@H+]1CCC[C@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000035360900 523810031 /nfs/dbraw/zinc/81/00/31/523810031.db2.gz LOIOGLKPSFDZTF-REWPJTCUSA-N 1 0 435.593 4.843 40 0 IJABRO Cc1cc2c(cc1Cl)[C@H](O)CC1(CC[NH+](C[C@H](O)c3cn(C)c4ccccc34)CC1)O2 ZINC000019125720 525605245 /nfs/dbraw/zinc/60/52/45/525605245.db2.gz JIISLOFLWBEPRP-PKTZIBPZSA-N 1 0 440.971 4.524 40 0 IJABRO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1 ZINC000001664913 555708517 /nfs/dbraw/zinc/70/85/17/555708517.db2.gz DXHFLIWWQFYXBI-UHFFFAOYSA-N 1 0 434.334 4.592 40 0 IJABRO Cc1cc(N2CCC([NH+]3CCCC3)CC2)nc(NC(=N)Nc2ccc(Cl)c(Cl)c2)n1 ZINC000001726882 555710918 /nfs/dbraw/zinc/71/09/18/555710918.db2.gz AHVQKGRPZXURDT-UHFFFAOYSA-N 1 0 448.402 4.615 40 0 IJABRO C[C@@]1(O)CC[N@H+](CC2CCCCC2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000514289860 556624296 /nfs/dbraw/zinc/62/42/96/556624296.db2.gz KIDWQKCNOHKDRL-WPFOTENUSA-N 1 0 430.589 4.764 40 0 biogenic,in-vitro IJABRO CCOc1cc(CNCCC[NH+](C)C)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688488 556626264 /nfs/dbraw/zinc/62/62/64/556626264.db2.gz PWVQGFIQBUCQHK-UHFFFAOYSA-N 1 0 439.369 4.607 40 0 IJABRO COc1ccc2c(c1)[C@H](NC(=O)[C@@H]1CCC[N@H+](Cc3ccccc3Cl)C1)CC(C)(C)O2 ZINC000044855472 556671648 /nfs/dbraw/zinc/67/16/48/556671648.db2.gz VAOLLWUNFIZNCR-XMSQKQJNSA-N 1 0 442.987 4.979 40 0 IJABRO CC(C)(C)C(=O)N[C@@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2cc3c(c(Cl)c2)OCO3)C1 ZINC000019081828 556696383 /nfs/dbraw/zinc/69/63/83/556696383.db2.gz OCZGADVLIXWQPP-DYESRHJHSA-N 1 0 443.975 4.579 40 0 IJABRO COc1ccc([C@@H]2CN(C(=O)C(C)C)[C@H]3CC[N@H+](Cc4ccccc4Cl)C[C@@H]23)cc1 ZINC000019086110 556699744 /nfs/dbraw/zinc/69/97/44/556699744.db2.gz ZHDVFCAAMXQFJN-FIXSFTCYSA-N 1 0 426.988 4.821 40 0 IJABRO Cc1cc2c(cc1Cl)[C@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc4c(c3)CCC4)CC1)O2 ZINC000019125671 556703164 /nfs/dbraw/zinc/70/31/64/556703164.db2.gz ZOZYMKYMRJACCR-DHIUTWEWSA-N 1 0 427.972 4.521 40 0 IJABRO CC1(C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257319113 556704188 /nfs/dbraw/zinc/70/41/88/556704188.db2.gz VQVGQACDTORZON-DEOSSOPVSA-N 1 0 446.591 4.753 40 0 IJABRO c1cncc(COc2cccc(C[N@@H+]3CCOC[C@@H](Cc4ccc5ncccc5c4)C3)c2)c1 ZINC000257330069 556705634 /nfs/dbraw/zinc/70/56/34/556705634.db2.gz XMQSXARYMHWNLX-VWLOTQADSA-N 1 0 439.559 4.900 40 0 IJABRO COc1ccccc1-c1ccccc1C[N@@H+]1CCOC[C@@H](Cc2cccn3nccc23)C1 ZINC000257235899 556709712 /nfs/dbraw/zinc/70/97/12/556709712.db2.gz HAAAGTQHCXWFBU-NRFANRHFSA-N 1 0 427.548 4.701 40 0 IJABRO COc1ccccc1-c1ccccc1C[N@@H+]1CCOC[C@H](Cc2nccn3cccc23)C1 ZINC000257256212 556712112 /nfs/dbraw/zinc/71/21/12/556712112.db2.gz KKMQWYBFPISBJD-OAQYLSRUSA-N 1 0 427.548 4.701 40 0 IJABRO Cc1c2ccc(C)cc2oc1C(=O)N1CCC(O)(C[N@@H+]2CCCC[C@H]2c2cccnc2)CC1 ZINC000019217982 556713180 /nfs/dbraw/zinc/71/31/80/556713180.db2.gz DYMQSBYCBDVPNV-QHCPKHFHSA-N 1 0 447.579 4.639 40 0 IJABRO Cc1c2cc(C)ccc2oc1C(=O)N1CCC(O)(C[N@@H+]2CCCC[C@@H]2c2cccnc2)CC1 ZINC000019220371 556715088 /nfs/dbraw/zinc/71/50/88/556715088.db2.gz UUTMQRVJBTUFIR-HSZRJFAPSA-N 1 0 447.579 4.639 40 0 IJABRO CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CC[NH+](Cc2ccccn2)CC1 ZINC000257286517 556715684 /nfs/dbraw/zinc/71/56/84/556715684.db2.gz PLWVKQMUYPFMTR-UHFFFAOYSA-N 1 0 431.555 4.849 40 0 IJABRO Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCC4CC[NH+](C)CC4)CCOCC3)c2)c1 ZINC000257309030 556718134 /nfs/dbraw/zinc/71/81/34/556718134.db2.gz TZGMIDXBTCNITI-UHFFFAOYSA-N 1 0 434.624 4.768 40 0 IJABRO COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2sccc2C)C1 ZINC000019238618 556723738 /nfs/dbraw/zinc/72/37/38/556723738.db2.gz SVWNNNQRULKZAG-DVECYGJZSA-N 1 0 435.593 4.843 40 0 IJABRO COc1cc(C[NH+]2CCC(c3nnc(-c4sccc4C)o3)CC2)cc(OC)c1OC ZINC000019238719 556724075 /nfs/dbraw/zinc/72/40/75/556724075.db2.gz DJBWPISBZRHGKD-UHFFFAOYSA-N 1 0 429.542 4.512 40 0 IJABRO Cn1ncc(Cl)c1C(=O)NC1CC[NH+](C[C@H](c2ccccc2)C2CCCCC2)CC1 ZINC000019288561 556728809 /nfs/dbraw/zinc/72/88/09/556728809.db2.gz RUDXCGGZJYHRPO-OAQYLSRUSA-N 1 0 429.008 4.632 40 0 IJABRO O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)c1ccccc1 ZINC000000924636 556752272 /nfs/dbraw/zinc/75/22/72/556752272.db2.gz HZLSJKXVQWLVKZ-UHFFFAOYSA-N 1 0 439.544 4.904 40 0 IJABRO COc1cc(C[NH+]2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)cc(OC)c1 ZINC000019450317 556761230 /nfs/dbraw/zinc/76/12/30/556761230.db2.gz BAKSXYDCSKQRNU-UHFFFAOYSA-N 1 0 447.583 4.756 40 0 IJABRO C[C@H](C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCCC1)C2)c1ccccc1 ZINC000019459284 556767094 /nfs/dbraw/zinc/76/70/94/556767094.db2.gz UDSKOHHIQQRQEL-YADARESESA-N 1 0 448.611 4.730 40 0 IJABRO CC[C@H](C)n1[nH]c(=O)c2c1nc(C(F)(F)F)cc2C1CC[NH+](Cc2ccncc2)CC1 ZINC000019500046 556771803 /nfs/dbraw/zinc/77/18/03/556771803.db2.gz NLZHWPBFTMVJNB-AWEZNQCLSA-N 1 0 433.478 4.901 40 0 IJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000001325972 556771854 /nfs/dbraw/zinc/77/18/54/556771854.db2.gz UTAGEUWZEFXQDL-QHCPKHFHSA-N 1 0 448.636 4.828 40 0 IJABRO CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2ccc(OC)cc2)C1 ZINC000019528735 556789135 /nfs/dbraw/zinc/78/91/35/556789135.db2.gz MSKZGDLFVSHHJN-NDEPHWFRSA-N 1 0 443.591 4.718 40 0 IJABRO CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CC[NH+](Cc2ccsc2)CC1 ZINC000019530207 556791322 /nfs/dbraw/zinc/79/13/22/556791322.db2.gz SRYUFWLTOSSJGK-UHFFFAOYSA-N 1 0 428.529 4.930 40 0 IJABRO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)[N@@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000002309498 556799694 /nfs/dbraw/zinc/79/96/94/556799694.db2.gz ZTWPZFHRGYWZSE-OZYPNJIESA-N 1 0 429.536 4.711 40 0 IJABRO COc1ccccc1NC(=O)c1cc([C@@H]2CCC[N@H+](Cc3ccnc4ccccc34)C2)no1 ZINC000019571326 556811624 /nfs/dbraw/zinc/81/16/24/556811624.db2.gz MWMAGOJDEXNTNA-LJQANCHMSA-N 1 0 442.519 4.863 40 0 IJABRO CNC(=O)c1ccc(-c2cc(C)nc([C@H]3CCC[N@@H+]3Cc3c(C)nn(C(C)C)c3C)c2)cn1 ZINC000019690830 556846526 /nfs/dbraw/zinc/84/65/26/556846526.db2.gz HBDLXFNNPKNHPM-RUZDIDTESA-N 1 0 446.599 4.543 40 0 IJABRO CNC(=O)c1ccc(-c2cc(C)nc([C@H]3CCC[N@@H+]3Cc3ccc4ncccc4c3)c2)cn1 ZINC000019691057 556846831 /nfs/dbraw/zinc/84/68/31/556846831.db2.gz NILYFKHOYWLYSV-AREMUKBSSA-N 1 0 437.547 4.697 40 0 IJABRO CCn1ncc(C[N@@H+]2CCC[C@@H](c3nc(N(C)C)ncc3-c3cccc(Cl)c3)C2)c1C ZINC000019693957 556848897 /nfs/dbraw/zinc/84/88/97/556848897.db2.gz OYFHRTBQGFPTHL-LJQANCHMSA-N 1 0 439.007 4.767 40 0 IJABRO COc1ccccc1CN1C(=O)CCc2c(C)nc([C@H]3CCC[N@@H+]3C3CCCCC3)nc21 ZINC000019695967 556852925 /nfs/dbraw/zinc/85/29/25/556852925.db2.gz LEXRTZWSZFZREG-JOCHJYFZSA-N 1 0 434.584 4.743 40 0 IJABRO COc1ccc(NC(=O)c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)cc1Cl ZINC000408863310 556872599 /nfs/dbraw/zinc/87/25/99/556872599.db2.gz RAFWEGWDZHBSCD-UHFFFAOYSA-N 1 0 449.982 4.919 40 0 IJABRO Cc1cccc(CNc2n[nH]c3nc([C@H]4CCC[N@H+](Cc5ccccc5F)C4)ccc23)n1 ZINC000019742577 556886706 /nfs/dbraw/zinc/88/67/06/556886706.db2.gz UEFJHELKWRXETO-IBGZPJMESA-N 1 0 430.531 4.792 40 0 IJABRO CC[NH+]1CCN(c2cc(NC(=O)c3ccc(Cl)cc3Cl)c(Cl)cc2N)CC1 ZINC000072229433 556901333 /nfs/dbraw/zinc/90/13/33/556901333.db2.gz HQQDGKAGNOAORX-UHFFFAOYSA-N 1 0 427.763 4.623 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1 ZINC000072330507 556906209 /nfs/dbraw/zinc/90/62/09/556906209.db2.gz JWGROBAGJQJLRC-BWKNWUBXSA-N 1 0 433.527 4.613 40 0 IJABRO CC(C)(C)c1n[nH]cc1C[N@@H+]1CCC[C@H]([C@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 ZINC000072330518 556906309 /nfs/dbraw/zinc/90/63/09/556906309.db2.gz VYSXRRGDFPSZTF-CVDCTZTESA-N 1 0 449.574 4.625 40 0 IJABRO CCc1ncc(C[N@@H+]2CCC[C@@H](c3cncc(-c4cccc(C(F)(F)F)c4)n3)C2)cn1 ZINC000072359807 556932780 /nfs/dbraw/zinc/93/27/80/556932780.db2.gz MYBUNULCRWMEPA-GOSISDBHSA-N 1 0 427.474 4.894 40 0 IJABRO COCc1cc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ncccn3)n2)ccc1OC(C)C ZINC000072375840 556953254 /nfs/dbraw/zinc/95/32/54/556953254.db2.gz GWOJZKLZFUMZII-QFIPXVFZSA-N 1 0 433.556 4.886 40 0 IJABRO CNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](C[C@H](C)c2ccccc2)C1 ZINC000072388983 556959046 /nfs/dbraw/zinc/95/90/46/556959046.db2.gz ZUUYYBLBKRDYCG-DWACAAAGSA-N 1 0 427.592 4.923 40 0 IJABRO CCOc1ccc(C[NH+]2CCC(Cc3ccccc3-c3cccnc3)(C(=O)NC)CC2)cc1 ZINC000585166181 557128842 /nfs/dbraw/zinc/12/88/42/557128842.db2.gz NAJCDNIGZVQDBV-UHFFFAOYSA-N 1 0 443.591 4.718 40 0 IJABRO CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCCCC3)cc2)c1 ZINC000005946312 557144967 /nfs/dbraw/zinc/14/49/67/557144967.db2.gz QINUGEFTXWVKOD-UHFFFAOYSA-N 1 0 425.598 4.978 40 0 IJABRO COc1cc(C[NH2+]Cc2ccccc2Cl)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108189 557177476 /nfs/dbraw/zinc/17/74/76/557177476.db2.gz BRVPQUAUMNZYBB-UHFFFAOYSA-N 1 0 449.942 4.502 40 0 IJABRO Cc1ccc(Cl)c(OCC2(O)CC[NH+](C3CCN(c4ccccc4F)CC3)CC2)c1 ZINC000585280464 557220512 /nfs/dbraw/zinc/22/05/12/557220512.db2.gz NYMXROVYAPZXBL-UHFFFAOYSA-N 1 0 432.967 4.662 40 0 IJABRO C[C@@]12C[C@H](c3ccccc3)[N@H+](C[C@@]3(O)CC[C@H](c4ccccc4)CC3)[C@@H]1CCC[C@H](O)[C@@H]2O ZINC000585284103 557223451 /nfs/dbraw/zinc/22/34/51/557223451.db2.gz RJMWHHOLDDKRIK-LBQSTVINSA-N 1 0 449.635 4.803 40 0 IJABRO Cc1ccccc1C[NH+]1CCC(C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)CC1 ZINC000219405849 557243222 /nfs/dbraw/zinc/24/32/22/557243222.db2.gz QOQPEQNZHBIYBH-UHFFFAOYSA-N 1 0 438.959 4.569 40 0 IJABRO O=C(NCCCN1CCCc2ccccc21)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000219411474 557243507 /nfs/dbraw/zinc/24/35/07/557243507.db2.gz CAHGMEHNRYIDGZ-UHFFFAOYSA-N 1 0 426.004 4.511 40 0 IJABRO O=C(NCc1nc(-c2ccccc2Cl)no1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000219413802 557243591 /nfs/dbraw/zinc/24/35/91/557243591.db2.gz TUDONYLDOKGLJU-UHFFFAOYSA-N 1 0 445.350 4.572 40 0 IJABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498495 557328194 /nfs/dbraw/zinc/32/81/94/557328194.db2.gz RIWFLLIIDRWIEI-QFIPXVFZSA-N 1 0 436.604 4.720 40 0 IJABRO CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000222597301 557359012 /nfs/dbraw/zinc/35/90/12/557359012.db2.gz HWHMXYAFPHCUHF-KRWDZBQOSA-N 1 0 444.988 4.712 40 0 IJABRO CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCC[N@H+](Cc2cccc3ncccc23)C1 ZINC000072344827 557376967 /nfs/dbraw/zinc/37/69/67/557376967.db2.gz MJKUNXBLIMOEJH-JOCHJYFZSA-N 1 0 439.563 4.610 40 0 IJABRO Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)o2)cc1 ZINC000223263046 557452395 /nfs/dbraw/zinc/45/23/95/557452395.db2.gz UDGBTSORLGULBA-FCHUYYIVSA-N 1 0 438.622 4.668 40 0 IJABRO O=C(Nc1nnc(SCc2ccccc2)s1)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000224463834 557609044 /nfs/dbraw/zinc/60/90/44/557609044.db2.gz VWSAVAOOGVUONT-GOSISDBHSA-N 1 0 442.585 4.820 40 0 IJABRO CCCOC(=O)c1ccc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(N)c1 ZINC000225440286 557723039 /nfs/dbraw/zinc/72/30/39/557723039.db2.gz WFBXAALIPGYPSI-UHFFFAOYSA-N 1 0 429.564 4.747 40 0 IJABRO Cc1nc([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C2)nc(C)c1CC(=O)NC1CCCCC1 ZINC000257209763 568669793 /nfs/dbraw/zinc/66/97/93/568669793.db2.gz BRTYZKLUOPIPPV-HXUWFJFHSA-N 1 0 441.019 4.728 40 0 IJABRO COCc1cc(C[N@@H+]2CCC[C@@H](c3cccc(Nc4cnccn4)n3)C2)ccc1OC(C)C ZINC000257297041 568710000 /nfs/dbraw/zinc/71/00/00/568710000.db2.gz RFNLIEFAJHMDDH-OAQYLSRUSA-N 1 0 447.583 4.928 40 0 IJABRO COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@H+](Cc4ccccc4OC4CCCC4)C[C@@H]32)cc1 ZINC000257302099 568712114 /nfs/dbraw/zinc/71/21/14/568712114.db2.gz SBNOXCMTZDUGMA-ZONZVBGPSA-N 1 0 448.607 4.853 40 0 IJABRO CC1(C)Cc2cc(C[N@@H+]3CCC[C@@H](c4n[nH]cc4C(=O)N4CCCCCC4)C3)ccc2O1 ZINC000257325659 568722558 /nfs/dbraw/zinc/72/25/58/568722558.db2.gz WTVJOWHRJUKAHP-HXUWFJFHSA-N 1 0 436.600 4.519 40 0 IJABRO O=C1O[C@@]2(CC[N@H+](Cc3cccc(Oc4ncccn4)c3)C2)CN1c1ccc(Cl)cc1 ZINC000257339194 568728194 /nfs/dbraw/zinc/72/81/94/568728194.db2.gz ZAPIIOGGWRWZPG-HSZRJFAPSA-N 1 0 436.899 4.524 40 0 IJABRO CCCCC[NH+](CCCCC)C[C@H](C)NC(=O)[C@H](C)n1cc(Br)c(C)n1 ZINC000006398461 568792041 /nfs/dbraw/zinc/79/20/41/568792041.db2.gz FGLYQBDHQHNYRX-WMZOPIPTSA-N 1 0 429.447 4.702 40 0 IJABRO Cc1c(-[n+]2cc(-c3ccc(Cl)cc3)n3c2CCCCC3)c(=O)n(-c2ccccc2)n1C ZINC000026441403 568877656 /nfs/dbraw/zinc/87/76/56/568877656.db2.gz DNYKZCKPQPEWQP-UHFFFAOYSA-N 1 0 433.963 4.609 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@@](Cc3cc(-c4ccc(C)cc4)no3)(C(=O)N(C)C)C2)cc1 ZINC000057775174 568909069 /nfs/dbraw/zinc/90/90/69/568909069.db2.gz PSNZRVSVMQZYJE-MHZLTWQESA-N 1 0 447.579 4.572 40 0 IJABRO O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000009063592 569220018 /nfs/dbraw/zinc/22/00/18/569220018.db2.gz LQVRRCJNENJMLV-UHFFFAOYSA-N 1 0 445.538 4.606 40 0 IJABRO CC(C)(C)c1n[nH]cc1C[N@@H+]1CCC[C@H]([C@@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 ZINC000019083498 569226176 /nfs/dbraw/zinc/22/61/76/569226176.db2.gz VYSXRRGDFPSZTF-WMZHIEFXSA-N 1 0 449.574 4.625 40 0 IJABRO COc1ccc2c(C[N@@H+]3CC[C@H](c4cc(COc5ccccc5F)[nH]n4)C3)cn(C)c2c1 ZINC000019704360 569233317 /nfs/dbraw/zinc/23/33/17/569233317.db2.gz VGYLELAMLHGFAZ-KRWDZBQOSA-N 1 0 434.515 4.618 40 0 IJABRO COc1cc(C[N@@H+]2CC[C@@H](c3cc(COc4ccc(F)cc4)[nH]n3)C2)ccc1OC(C)C ZINC000019704653 569233551 /nfs/dbraw/zinc/23/35/51/569233551.db2.gz YCFGAOLUNMUEAW-LJQANCHMSA-N 1 0 439.531 4.913 40 0 IJABRO Cc1nc([C@@]2(O)CCC[N@@H+](C3CCCC3)CC2)sc1CCOc1ccc(F)c(F)c1 ZINC000019705416 569234249 /nfs/dbraw/zinc/23/42/49/569234249.db2.gz ICHLFLHTRCYYBO-HSZRJFAPSA-N 1 0 436.568 4.967 40 0 IJABRO Cc1ncc(C[N@@H+]2CCC[C@@](O)(c3nc(C)c(COc4ccccc4)s3)CC2)s1 ZINC000019705376 569234286 /nfs/dbraw/zinc/23/42/86/569234286.db2.gz HWHHIPVTUQZVTN-QFIPXVFZSA-N 1 0 429.611 4.669 40 0 IJABRO COc1ccc(CN2C(=O)CCCC[C@H]3[N@H+](Cc4cnc(C(C)C)nc4)CC[C@]32C)cc1 ZINC000019713397 569235661 /nfs/dbraw/zinc/23/56/61/569235661.db2.gz DTOMYRPXZGMQCV-ZEQKJWHPSA-N 1 0 436.600 4.544 40 0 IJABRO O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3)[N@@H+]2Cc2cccc(Oc3ncccn3)c2)N1 ZINC000019713895 569235766 /nfs/dbraw/zinc/23/57/66/569235766.db2.gz ITEYSPMVCGWSQA-PZUNEJSGSA-N 1 0 442.563 4.513 40 0 IJABRO CC[C@@H](NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1)c1ccc(OC)c(OC)c1 ZINC000044856776 569249332 /nfs/dbraw/zinc/24/93/32/569249332.db2.gz UTHOPGUKPIFXRX-PZJWPPBQSA-N 1 0 430.976 4.837 40 0 IJABRO CCOc1ccc(C[NH+]2CCC(Cc3ccc(-c4cccnc4)cc3)(C(=O)NC)CC2)cc1 ZINC000019700155 569327104 /nfs/dbraw/zinc/32/71/04/569327104.db2.gz LXTVTYIZXNTKOP-UHFFFAOYSA-N 1 0 443.591 4.718 40 0 IJABRO COc1ccc(NC(=O)c2cnc(C)nc2CC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000019756833 569328567 /nfs/dbraw/zinc/32/85/67/569328567.db2.gz ZCUOXTDRZSYTFB-UHFFFAOYSA-N 1 0 444.579 4.543 40 0 IJABRO COCCCn1c(C)cc(C(=O)CN2C(C)=[NH+][C@H](Cc3c[nH]c4ccccc34)[C@@H]2C)c1C ZINC000070503709 569545112 /nfs/dbraw/zinc/54/51/12/569545112.db2.gz FPJRAOJSVAYQHH-UQBPGWFLSA-N 1 0 434.584 4.539 40 0 IJABRO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4C4CCCCC4)n3)cn2)cc1 ZINC000049155198 291391326 /nfs/dbraw/zinc/39/13/26/291391326.db2.gz MCPBWXSIKKGRNT-NRFANRHFSA-N 1 0 447.539 4.862 40 0 biogenic,in-vitro IJABRO COc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[N@H+](Cc3cc4ccccc4o3)C2)cc1 ZINC000020503363 523130046 /nfs/dbraw/zinc/13/00/46/523130046.db2.gz CTYOMZFNEROQLO-GHTZIAJQSA-N 1 0 426.516 4.889 40 0 biogenic,in-vitro IJABRO COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020218809 523766468 /nfs/dbraw/zinc/76/64/68/523766468.db2.gz ZDJWLFOBIIECEV-UHFFFAOYSA-N 1 0 449.620 4.944 40 0 IJABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000012706575 524057690 /nfs/dbraw/zinc/05/76/90/524057690.db2.gz MXZWGOZEHBPVOW-UHFFFAOYSA-N 1 0 440.975 4.730 40 0 IJABRO Cc1cc2c(cc1C)[C@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(Cl)c(Cl)c3)CC1)O2 ZINC000019125129 525605656 /nfs/dbraw/zinc/60/56/56/525605656.db2.gz QUWUPOHAZZIQCB-NHCUHLMSSA-N 1 0 436.379 4.994 40 0 IJABRO Cc1ccc2c(c1)nnn2C1CC[NH+](CC(=O)N(c2ccccc2)c2ccccc2)CC1 ZINC000012640623 526220021 /nfs/dbraw/zinc/22/00/21/526220021.db2.gz ZAKXFLVLSVNWTC-UHFFFAOYSA-N 1 0 425.536 4.742 40 0 IJABRO Cc1ccc(NC(=[NH2+])Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)cc1C ZINC000010156495 556326914 /nfs/dbraw/zinc/32/69/14/556326914.db2.gz YHYHSSGYVGULGP-UHFFFAOYSA-N 1 0 436.566 4.748 40 0 IJABRO CCOc1ccc([C@H](C)NC(=O)C2CC[NH+](Cc3ccccc3F)CC2)cc1OCC ZINC000039755587 556439373 /nfs/dbraw/zinc/43/93/73/556439373.db2.gz GRHBVAQYFGVANB-SFHVURJKSA-N 1 0 428.548 4.713 40 0 IJABRO CCOc1cc(C[NH2+]CCc2ccccc2)cc(I)c1OC(C)C ZINC000036612307 556506473 /nfs/dbraw/zinc/50/64/73/556506473.db2.gz OWLFGUZOSJXWAO-UHFFFAOYSA-N 1 0 439.337 4.809 40 0 IJABRO Cc1cc2c(cc1Br)C(=O)[C@@](C[NH+]1CCCC1)(Sc1ccccc1)CO2 ZINC000015229081 556512779 /nfs/dbraw/zinc/51/27/79/556512779.db2.gz ONFHZDXFGAFYSX-NRFANRHFSA-N 1 0 432.383 4.960 40 0 IJABRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000016681621 556624117 /nfs/dbraw/zinc/62/41/17/556624117.db2.gz DQSODIVWAXHHDJ-UHFFFAOYSA-N 1 0 437.584 4.555 40 0 IJABRO C[C@@]1(O)CC[N@H+](CCCc2ccccc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000514288924 556625133 /nfs/dbraw/zinc/62/51/33/556625133.db2.gz DHCQVJJRVUWMTC-UNCTUWKVSA-N 1 0 446.566 4.755 40 0 biogenic,in-vitro IJABRO COc1cccc(C[NH+]2CCC([C@@H](NC(C)=O)c3ccccn3)CC2)c1OC1CCCC1 ZINC000019020588 556693678 /nfs/dbraw/zinc/69/36/78/556693678.db2.gz HHEOVNSGBCOUEW-RUZDIDTESA-N 1 0 437.584 4.501 40 0 IJABRO COc1cccc([C@@H]2CN(C(=O)C(C)(C)C)[C@H]3CC[N@H+](Cc4ccc(F)c(F)c4)C[C@@H]23)c1 ZINC000019081674 556696346 /nfs/dbraw/zinc/69/63/46/556696346.db2.gz IHHAGDOYSQZEIF-HFMPRLQTSA-N 1 0 442.550 4.836 40 0 IJABRO COCc1ccc(C(=O)N2CCC(c3[nH+]c4ccc(F)cn4c3NC(C)(C)C)CC2)cc1 ZINC000019083111 556697611 /nfs/dbraw/zinc/69/76/11/556697611.db2.gz IFKVVIJXPMOHSD-UHFFFAOYSA-N 1 0 438.547 4.850 40 0 IJABRO COc1ccc(C(=O)N2CCC(c3[nH+]c4ccc(F)cn4c3NC(C)(C)C)CC2)s1 ZINC000019083113 556697644 /nfs/dbraw/zinc/69/76/44/556697644.db2.gz LWYCCIMJJOWYNQ-UHFFFAOYSA-N 1 0 430.549 4.774 40 0 IJABRO C[NH+](C)CC(C)(C)CNC(=O)C1(Cc2ccc(-c3ccc(F)c(F)c3)cc2)CCOCC1 ZINC000257203778 556701619 /nfs/dbraw/zinc/70/16/19/556701619.db2.gz ARPLCZRGESWDOY-UHFFFAOYSA-N 1 0 444.566 4.675 40 0 IJABRO Cc1cc2c(cc1C)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(Cl)c(Cl)c3)CC1)O2 ZINC000019125137 556702745 /nfs/dbraw/zinc/70/27/45/556702745.db2.gz QUWUPOHAZZIQCB-LEWJYISDSA-N 1 0 436.379 4.994 40 0 IJABRO Cc1[nH]c2ccc(F)cc2c1[C@H](O)C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(C)c(C)cc1O2 ZINC000019125099 556702840 /nfs/dbraw/zinc/70/28/40/556702840.db2.gz IGEDSXKEPFPCRT-DHIUTWEWSA-N 1 0 438.543 4.616 40 0 IJABRO c1cnc(Oc2cccc(C[N@H+]3CCOC[C@H](Cc4cccc5ccncc54)C3)c2)nc1 ZINC000257334273 556706306 /nfs/dbraw/zinc/70/63/06/556706306.db2.gz YFFIWUASHCLBIW-OAQYLSRUSA-N 1 0 426.520 4.508 40 0 IJABRO CC(C)(C)OC(=O)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)C1 ZINC000257220654 556707753 /nfs/dbraw/zinc/70/77/53/556707753.db2.gz DLPGHKNHUARACL-DNQXCXABSA-N 1 0 438.612 4.967 40 0 IJABRO CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CC[NH+](Cc2ccccc2Cl)CC1 ZINC000257236460 556710061 /nfs/dbraw/zinc/71/00/61/556710061.db2.gz HCHXIVZVIVKXSV-UHFFFAOYSA-N 1 0 433.983 4.973 40 0 IJABRO CC(=O)NCc1ccc([C@H]2CCC[N@@H+]2Cc2ccccc2OCc2cccc(F)c2)nc1 ZINC000257244187 556710667 /nfs/dbraw/zinc/71/06/67/556710667.db2.gz IKGRVSADLMSPDV-RUZDIDTESA-N 1 0 433.527 4.773 40 0 IJABRO O=C(Cc1ccccc1)N[C@@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2ccc(F)c(F)c2)C1 ZINC000019370359 556747715 /nfs/dbraw/zinc/74/77/15/556747715.db2.gz BDXRNJPTNZUEFA-HFZDXXHNSA-N 1 0 435.518 4.672 40 0 IJABRO O=C(c1ccsc1)N1CCC2(CC1)C[N@H+](Cc1ccccc1)C[C@@H](c1ccccc1)O2 ZINC000019371696 556748367 /nfs/dbraw/zinc/74/83/67/556748367.db2.gz SLCXXECNNROSOS-DEOSSOPVSA-N 1 0 432.589 4.997 40 0 IJABRO COc1ccc(C[NH+]2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)c(OC)c1 ZINC000019450334 556761280 /nfs/dbraw/zinc/76/12/80/556761280.db2.gz CWRSIMROQQPGSF-UHFFFAOYSA-N 1 0 447.583 4.756 40 0 IJABRO CNc1ncc(C[N@@H+]2CCC[C@@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c43)C2)cn1 ZINC000019452113 556762969 /nfs/dbraw/zinc/76/29/69/556762969.db2.gz MTXJGVROQDNRBK-CQSZACIVSA-N 1 0 434.466 4.576 40 0 IJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000001325907 556771674 /nfs/dbraw/zinc/77/16/74/556771674.db2.gz GRYRZESPVCYVGI-QHCPKHFHSA-N 1 0 448.636 4.828 40 0 IJABRO CCOC(=O)C1(Cc2cc(-c3cccc(F)c3)no2)CC[NH+](Cc2cccs2)CC1 ZINC000019530201 556791378 /nfs/dbraw/zinc/79/13/78/556791378.db2.gz QJWUCWJOZSXSHT-UHFFFAOYSA-N 1 0 428.529 4.930 40 0 IJABRO CCOc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2ccc4ccccc4c2O3)cc1 ZINC000019532685 556792880 /nfs/dbraw/zinc/79/28/80/556792880.db2.gz SZQVTLMFASBLMX-JWQCQUIFSA-N 1 0 433.548 4.623 40 0 IJABRO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)[N@@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000002310300 556799925 /nfs/dbraw/zinc/79/99/25/556799925.db2.gz ZWTCZQVDMNQUBP-NWLBTCKQSA-N 1 0 441.572 4.581 40 0 IJABRO COc1cccc(CNC(=O)c2cc([C@H]3CCC[N@H+](Cc4ccccc4Cl)C3)no2)c1 ZINC000019565625 556806199 /nfs/dbraw/zinc/80/61/99/556806199.db2.gz BFISQIDYWVUXOM-IBGZPJMESA-N 1 0 439.943 4.646 40 0 IJABRO COCC(=O)N[C@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccc(-c3ccc(F)cc3)cc2)C1 ZINC000019592991 556829199 /nfs/dbraw/zinc/82/91/99/556829199.db2.gz ARSCLKAEHBOKHS-KCWPFWIISA-N 1 0 447.554 4.604 40 0 IJABRO Nc1ncnc2nc([C@@H]3CCC[N@H+](Cc4ccc5ncccc5c4)C3)cc(C(F)(F)F)c12 ZINC000019743271 556887654 /nfs/dbraw/zinc/88/76/54/556887654.db2.gz NFYUXVHLWWLHHB-MRXNPFEDSA-N 1 0 438.457 4.554 40 0 IJABRO CC(C)NC(=O)c1cc([C@@H]2CC[N@H+](Cc3c[nH]nc3-c3ccccc3)C2)nc2ccccc21 ZINC000019761889 556905561 /nfs/dbraw/zinc/90/55/61/556905561.db2.gz RCVZYIZEXQPSFU-HXUWFJFHSA-N 1 0 439.563 4.753 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)c3ccccc3C)c3ccccn3)C2)c1 ZINC000072330487 556905919 /nfs/dbraw/zinc/90/59/19/556905919.db2.gz FMJMGKYZQJTKMJ-NVQXNPDNSA-N 1 0 429.564 4.782 40 0 IJABRO COCCNC(=O)c1sc2ccccc2c1[C@@H]1CC[N@H+](Cc2ccc3ncccc3c2)C1 ZINC000072352458 556924165 /nfs/dbraw/zinc/92/41/65/556924165.db2.gz SAYDPTZVLFZRFF-HXUWFJFHSA-N 1 0 445.588 4.815 40 0 IJABRO NC(=O)c1sc2ccccc2c1C[C@H]1CCC[N@@H+]1Cc1ccc(Oc2ncccn2)cc1 ZINC000072370310 556934502 /nfs/dbraw/zinc/93/45/02/556934502.db2.gz YHHYGCBCOTZMLB-GOSISDBHSA-N 1 0 444.560 4.790 40 0 IJABRO COc1ccccc1OCCc1cc([C@H]2CC[N@H+](Cc3cn(C)c4ccc(F)cc34)C2)[nH]n1 ZINC000072371727 556940515 /nfs/dbraw/zinc/94/05/15/556940515.db2.gz KGTNUBXYURYESP-SFHVURJKSA-N 1 0 448.542 4.660 40 0 IJABRO COc1cccc(OC)c1C(=O)N1CCC[C@@H](c2cc(Nc3ccccn3)cc(C)[nH+]2)C1 ZINC000072374881 556949442 /nfs/dbraw/zinc/94/94/42/556949442.db2.gz IPIDKHVVVPFHES-GOSISDBHSA-N 1 0 432.524 4.566 40 0 IJABRO OCCCn1cc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3nccs3)n2)c2ccccc21 ZINC000072375761 556953045 /nfs/dbraw/zinc/95/30/45/556953045.db2.gz MHSMGDSATPKFDD-JOCHJYFZSA-N 1 0 433.581 4.956 40 0 IJABRO Cc1cccnc1[C@@]1(O)CC[C@@H]2C[N@H+](Cc3ccccc3OCc3cccc(F)c3)C[C@@H]21 ZINC000072392532 556963676 /nfs/dbraw/zinc/96/36/76/556963676.db2.gz BTQWPZCZVJBBPJ-SSEPRJSISA-N 1 0 432.539 4.838 40 0 IJABRO Cc1cccnc1[C@]1(O)CC[C@H]2C[N@H+](Cc3ccc(OCc4ccccc4F)cc3)C[C@H]21 ZINC000072392533 556963701 /nfs/dbraw/zinc/96/37/01/556963701.db2.gz GTPXZDJENDHUEV-WBWMCNGVSA-N 1 0 432.539 4.838 40 0 IJABRO CCOC(=O)C1(Cc2cc(-c3ccccc3)no2)CC[NH+](Cc2ccccc2OC)CC1 ZINC000072393978 556965277 /nfs/dbraw/zinc/96/52/77/556965277.db2.gz VJPQIOVCQYWPLZ-UHFFFAOYSA-N 1 0 434.536 4.738 40 0 IJABRO Cc1ccc(NC(=O)c2ncn3c2nccc3C2CC[NH+](Cc3ccccc3)CC2)c(C)c1 ZINC000096267222 557192843 /nfs/dbraw/zinc/19/28/43/557192843.db2.gz GMSHBXODOHMTNB-UHFFFAOYSA-N 1 0 439.563 4.978 40 0 IJABRO O=C1C[C@H](c2ccccc2)[C@@H]2[C@@H](CCC[C@@H]2[NH2+]Cc2cccnc2)N1Cc1ccccc1 ZINC000585261720 557196347 /nfs/dbraw/zinc/19/63/47/557196347.db2.gz BPNISOUCKSSWKP-ASUDMDKOSA-N 1 0 425.576 4.925 40 0 IJABRO COCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@@H]2[C@H]1CCC[C@@H]2[NH2+]CCc1ccccc1 ZINC000585261846 557197254 /nfs/dbraw/zinc/19/72/54/557197254.db2.gz UVDHLGQABGNKMB-TWZJLLKVSA-N 1 0 441.015 4.672 40 0 IJABRO O[C@H](C[NH2+]C1CCCCC1)Cn1c2ccccc2c2cc(I)ccc21 ZINC000026571066 557245274 /nfs/dbraw/zinc/24/52/74/557245274.db2.gz HRBNJFVQPWXLAC-QGZVFWFLSA-N 1 0 448.348 4.682 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@@](Cc3cc(-c4ccc(C)cc4)no3)(C(=O)N(C)C)C2)c1 ZINC000057775179 557265054 /nfs/dbraw/zinc/26/50/54/557265054.db2.gz HLGCQVMCXVNPCQ-MHZLTWQESA-N 1 0 447.579 4.572 40 0 IJABRO CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)C[NH+]3CCCCC3)CC2)n1 ZINC000100728876 557271912 /nfs/dbraw/zinc/27/19/12/557271912.db2.gz KNCZPTKYRUHWQL-GRGXKFILSA-N 1 0 435.616 4.538 40 0 IJABRO C[C@@H](O)C[NH2+]CCNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000023469500 557314634 /nfs/dbraw/zinc/31/46/34/557314634.db2.gz DHPYLJQZFQXWFE-MRXNPFEDSA-N 1 0 433.379 4.786 40 0 IJABRO COc1cccc(OC)c1-c1cnc(N(C)C)nc1C1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000072376676 557388672 /nfs/dbraw/zinc/38/86/72/557388672.db2.gz QDNPTUGUKZYPAE-UHFFFAOYSA-N 1 0 446.595 4.915 40 0 IJABRO O=C(Nc1ccc(C[NH+]2CCCC2)cc1)c1cc(I)ccc1Cl ZINC000019632546 557502049 /nfs/dbraw/zinc/50/20/49/557502049.db2.gz DAOBCZIRDPFRPJ-UHFFFAOYSA-N 1 0 440.712 4.793 40 0 IJABRO CC(C)CSc1nnc(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)s1 ZINC000224016904 557545155 /nfs/dbraw/zinc/54/51/55/557545155.db2.gz WOHGJCKEWIRQTA-UHFFFAOYSA-N 1 0 425.023 4.790 40 0 IJABRO CCc1ccc(OCC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)c(Br)c1 ZINC000224675011 557639735 /nfs/dbraw/zinc/63/97/35/557639735.db2.gz UBANZYDZWOTDLB-UHFFFAOYSA-N 1 0 445.401 4.693 40 0 IJABRO O=C(Nc1nnc(SCc2ccccc2)s1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000224805463 557653313 /nfs/dbraw/zinc/65/33/13/557653313.db2.gz DVAOSMDFSMPZRB-UHFFFAOYSA-N 1 0 442.585 4.820 40 0 IJABRO Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)ccc1F ZINC000224891916 557663712 /nfs/dbraw/zinc/66/37/12/557663712.db2.gz XTCXLTCIGCBUSI-GOTSBHOMSA-N 1 0 429.524 4.892 40 0 IJABRO CCn1c(=O)sc2cc(NC(=O)[C@H]3CCC[N@H+](Cc4ccccc4Cl)C3)ccc21 ZINC000225119981 557689584 /nfs/dbraw/zinc/68/95/84/557689584.db2.gz GDTDHGNLLJYMSM-INIZCTEOSA-N 1 0 429.973 4.587 40 0 IJABRO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)C1 ZINC000225561451 557742641 /nfs/dbraw/zinc/74/26/41/557742641.db2.gz OZEFQEROOFICNT-VXKWHMMOSA-N 1 0 436.596 4.730 40 0 IJABRO CCNc1nc(C)c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4[NH2+][C@@H]3Cc2ccccc2)s1 ZINC000257207074 568668329 /nfs/dbraw/zinc/66/83/29/568668329.db2.gz BGFPBVHFEPOPPC-IKVZYYAVSA-N 1 0 438.641 4.630 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@@H](c3cc(C(=O)NC4CCCCCCC4)on3)C2)c1 ZINC000257226722 568677378 /nfs/dbraw/zinc/67/73/78/568677378.db2.gz FLVQPSSQVUZABF-HXUWFJFHSA-N 1 0 425.573 4.906 40 0 IJABRO Cc1cnc(Nc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)CC4(O)CCCCC4)C3)c2)s1 ZINC000257229881 568678897 /nfs/dbraw/zinc/67/88/97/568678897.db2.gz FZVUQOHUFOXVHT-GOSISDBHSA-N 1 0 428.602 4.690 40 0 IJABRO Cc1csc(Nc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)c4n[nH]c5c4CCCC5)C3)c2)n1 ZINC000257235368 568681604 /nfs/dbraw/zinc/68/16/04/568681604.db2.gz GXNQLMNFGZKESJ-MRXNPFEDSA-N 1 0 436.585 4.520 40 0 IJABRO COc1cccc(Cc2ccc([C@H]3CCC[N@H+](CC(=O)N(C)C4CCCCC4)C3)nc2)c1 ZINC000257253442 568690192 /nfs/dbraw/zinc/69/01/92/568690192.db2.gz JYYIGRKVFBXIBW-QHCPKHFHSA-N 1 0 435.612 4.652 40 0 IJABRO CCOc1ccc([C@H]2OCC[C@@]34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(=O)C(C)C)cc1C[NH+](C)C ZINC000257255068 568690973 /nfs/dbraw/zinc/69/09/73/568690973.db2.gz KFZFSUAPSNBIEE-JCQWJRDPSA-N 1 0 442.644 4.802 40 0 IJABRO COCc1cc(C[NH+]2CCC(c3cccc(Nc4cnccn4)n3)CC2)ccc1OC(C)C ZINC000257298271 568710640 /nfs/dbraw/zinc/71/06/40/568710640.db2.gz RKZQCGOVOOQHCX-UHFFFAOYSA-N 1 0 447.583 4.928 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)nc(C)c1CC(=O)N1CCCCC1 ZINC000257299517 568711175 /nfs/dbraw/zinc/71/11/75/568711175.db2.gz RQKJDEASXLDVJG-NRFANRHFSA-N 1 0 441.019 4.681 40 0 IJABRO Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)c3ccccc3C[NH+]3CCCC3)n2)c1 ZINC000257304092 568712993 /nfs/dbraw/zinc/71/29/93/568712993.db2.gz SKAGCXWLDGCUKV-HHHXNRCGSA-N 1 0 440.591 4.949 40 0 IJABRO COc1cccc2c1OC1(CC[NH+](Cc3ccc(NC(C)=O)cc3)CC1)[C@H]1CCCO[C@H]21 ZINC000257328870 568723845 /nfs/dbraw/zinc/72/38/45/568723845.db2.gz XHKVEVHNJYNSPM-LADGPHEKSA-N 1 0 436.552 4.549 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](Cc3ccccc3F)C2)nc(C)c1CC(=O)NC1CCCCC1 ZINC000257335366 568726436 /nfs/dbraw/zinc/72/64/36/568726436.db2.gz YJWOFCMATKWGHW-NRFANRHFSA-N 1 0 438.591 4.604 40 0 IJABRO Cc1cc(C(F)(F)F)nc2sc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(N)c21 ZINC000261526970 568735337 /nfs/dbraw/zinc/73/53/37/568735337.db2.gz SGESTJUFPRWJTP-UHFFFAOYSA-N 1 0 448.514 4.600 40 0 IJABRO CCCCC[NH+](CCCCC)C[C@@H](C)NC(=O)[C@@H](C)n1cc(Br)c(C)n1 ZINC000006398421 568792148 /nfs/dbraw/zinc/79/21/48/568792148.db2.gz FGLYQBDHQHNYRX-SJLPKXTDSA-N 1 0 429.447 4.702 40 0 IJABRO CCOc1ccc(C[NH+]2CCC(c3nnc4ncc(-c5ccccc5F)cn43)CC2)cc1 ZINC000306144028 568773714 /nfs/dbraw/zinc/77/37/14/568773714.db2.gz YTVIQTIWTYQICL-UHFFFAOYSA-N 1 0 431.515 4.709 40 0 IJABRO Cc1ccc(Cl)cc1N1CC[NH+](C[C@H](O)COCCC23CC4CC(CC(C4)C2)C3)CC1 ZINC000026781597 568895746 /nfs/dbraw/zinc/89/57/46/568895746.db2.gz BEIRFTQHUKTGEX-YXPXJKJVSA-N 1 0 447.063 4.754 40 0 IJABRO COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@H]2CCCN(Cc3ccccc3Cl)C2)[N@H+](C)C1 ZINC000248103552 569206964 /nfs/dbraw/zinc/20/69/64/569206964.db2.gz FJMHRDVMGPGWHF-MIZPHKNDSA-N 1 0 442.003 4.520 40 0 IJABRO COc1cc(C[N@@H+]2CC[C@H](c3cc(COc4ccc(F)cc4)[nH]n3)C2)ccc1OC(C)C ZINC000019704654 569233592 /nfs/dbraw/zinc/23/35/92/569233592.db2.gz YCFGAOLUNMUEAW-IBGZPJMESA-N 1 0 439.531 4.913 40 0 IJABRO Cc1nc([C@]2(O)CCC[N@@H+](C3CCOCC3)CC2)sc1COc1ccc(Cl)cc1 ZINC000019705355 569234114 /nfs/dbraw/zinc/23/41/14/569234114.db2.gz VSZZNIVVOYXQMD-QFIPXVFZSA-N 1 0 437.005 4.536 40 0 IJABRO COc1ccc2c(C[N@@H+]3CC[C@H]4[C@H]3CCCCC(=O)N4Cc3ccccc3F)c[nH]c2c1 ZINC000019713866 569235736 /nfs/dbraw/zinc/23/57/36/569235736.db2.gz FJFKWILUPMBJRF-RPBOFIJWSA-N 1 0 435.543 4.861 40 0 IJABRO CC[NH+](CC)[C@@H]1CCO[C@H](c2cccc(NC(=O)c3ccc(F)c(-n4cccn4)c3)c2)C1 ZINC000019712202 569327618 /nfs/dbraw/zinc/32/76/18/569327618.db2.gz IYSVSTFDRWSPME-QPPBQGQZSA-N 1 0 436.531 4.826 40 0 IJABRO CC(C)c1cc(N2CCc3ccc(Br)cc3C2)nc(NCc2ccccc2)[nH+]1 ZINC000329057191 569583481 /nfs/dbraw/zinc/58/34/81/569583481.db2.gz VVNAMLMTLVTKJO-UHFFFAOYSA-N 1 0 437.385 5.537 40 0 IJABRO CCc1cc(N2CCc3cc(OC(F)(F)F)ccc3C2)nc(NCc2ccccc2)[nH+]1 ZINC000329006827 569584794 /nfs/dbraw/zinc/58/47/94/569584794.db2.gz LGORKCFORLTFNK-UHFFFAOYSA-N 1 0 428.458 5.112 40 0 IJABRO COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]C4CCOCC4)C=C3C)nc2c1 ZINC000072321010 291390444 /nfs/dbraw/zinc/39/04/44/291390444.db2.gz CXHFGODRLYNERP-ONTIZHBOSA-N 1 0 439.600 4.515 40 0 biogenic,in-vitro IJABRO COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)c(C(C)(C)C)c1 ZINC000001473563 132245959 /nfs/dbraw/zinc/24/59/59/132245959.db2.gz VXWUZMLVWPMQJW-FQEVSTJZSA-N 1 0 447.019 4.516 40 0 IJABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=O)Nc3ccccc3)cc2c1 ZINC000012706623 524057780 /nfs/dbraw/zinc/05/77/80/524057780.db2.gz PSPLFRMLFDQGTC-UHFFFAOYSA-N 1 0 434.584 4.857 40 0 IJABRO COc1ccc([C@H](c2c3ccccc3n(O)c2-c2ccccc2)[NH+]2CCN(C)CC2)cc1 ZINC000022870947 525380512 /nfs/dbraw/zinc/38/05/12/525380512.db2.gz BBAJRFXAJHAPJE-AREMUKBSSA-N 1 0 427.548 4.891 40 0 IJABRO Fc1ccccc1COc1ccccc1C[NH2+]CCCSc1nnnn1-c1ccccc1 ZINC000022108854 526411819 /nfs/dbraw/zinc/41/18/19/526411819.db2.gz VKQUDQWLPWZJNH-UHFFFAOYSA-N 1 0 449.555 4.652 40 0 IJABRO CCOc1cc(CNCCC[NH+](C)C)cc(Br)c1OCc1ccccc1F ZINC000016688717 556626679 /nfs/dbraw/zinc/62/66/79/556626679.db2.gz MTBGZUKMRKLNOP-UHFFFAOYSA-N 1 0 439.369 4.607 40 0 IJABRO CC(C)(C)C(=O)N[C@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2cc3c(c(Cl)c2)OCO3)C1 ZINC000019081825 556696388 /nfs/dbraw/zinc/69/63/88/556696388.db2.gz OCZGADVLIXWQPP-UTKZUKDTSA-N 1 0 443.975 4.579 40 0 IJABRO Cc1[nH]c2cc(C)ccc2c1[C@H](O)C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(C)c(C)cc1O2 ZINC000019219596 556714148 /nfs/dbraw/zinc/71/41/48/556714148.db2.gz IWTSXYYPRIADLF-DNQXCXABSA-N 1 0 434.580 4.786 40 0 IJABRO Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCC[NH+]4CCCCC4)CCOCC3)c2)c1 ZINC000257286030 556715704 /nfs/dbraw/zinc/71/57/04/556715704.db2.gz PJXCLBLUIZUFHY-UHFFFAOYSA-N 1 0 434.624 4.912 40 0 IJABRO Cc1ccccc1-c1ncc(C[NH2+][C@H](Cc2cc(=O)[nH]c(C)n2)c2ccc(Cl)cc2)cn1 ZINC000019237559 556722764 /nfs/dbraw/zinc/72/27/64/556722764.db2.gz PQHHBVOHBXGPGL-HSZRJFAPSA-N 1 0 445.954 4.571 40 0 IJABRO O[C@@H](C[NH+]1CCC2(CC1)C[C@H](O)c1cc(F)ccc1O2)c1ccc(Cl)c(Cl)c1 ZINC000019292812 556732573 /nfs/dbraw/zinc/73/25/73/556732573.db2.gz LVMKMEXQIBPQSC-OALUTQOASA-N 1 0 426.315 4.517 40 0 IJABRO OC1(c2cccnc2)[C@@H]2CCC[C@H]1C[N@@H+](Cc1ccccc1OCc1cccc(F)c1)C2 ZINC000019348752 556744114 /nfs/dbraw/zinc/74/41/14/556744114.db2.gz QXYGCESCLMASBN-VKSRLUHHSA-N 1 0 432.539 4.919 40 0 IJABRO O[C@@H](C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(F)ccc1O2)c1ccc(-c2ccccc2)cc1 ZINC000019374115 556750674 /nfs/dbraw/zinc/75/06/74/556750674.db2.gz IBBIIRIHQGVBQY-RPBOFIJWSA-N 1 0 433.523 4.877 40 0 IJABRO O=C(N[C@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccc(F)c(F)c2)C1)c1cccc(F)c1 ZINC000019400557 556753137 /nfs/dbraw/zinc/75/31/37/556753137.db2.gz OVDVIHZHNCOBMB-DVECYGJZSA-N 1 0 439.481 4.882 40 0 IJABRO CCn1ncc(C[N@@H+]2CCC[C@@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)c1C ZINC000019523948 556781279 /nfs/dbraw/zinc/78/12/79/556781279.db2.gz CAVUZEUCCQYWHG-GOSISDBHSA-N 1 0 432.490 4.518 40 0 IJABRO CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2ccc(OC)cc2)C1 ZINC000019528734 556789103 /nfs/dbraw/zinc/78/91/03/556789103.db2.gz MSKZGDLFVSHHJN-MUUNZHRXSA-N 1 0 443.591 4.718 40 0 IJABRO CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2cccc(OC)c2)C1 ZINC000019528736 556789121 /nfs/dbraw/zinc/78/91/21/556789121.db2.gz GBSXVOAPAHDIBB-MUUNZHRXSA-N 1 0 443.591 4.718 40 0 IJABRO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)[N@@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000002310299 556799615 /nfs/dbraw/zinc/79/96/15/556799615.db2.gz ZWTCZQVDMNQUBP-TWKFVSLJSA-N 1 0 441.572 4.581 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)c1OC ZINC000019564357 556805173 /nfs/dbraw/zinc/80/51/73/556805173.db2.gz ADZOIFOSRCVVKV-CQSZACIVSA-N 1 0 435.446 4.947 40 0 IJABRO Clc1ccc(OCc2nnc(SCC[NH+]3CCCCC3)n2Cc2ccco2)cc1 ZINC000004399823 556822536 /nfs/dbraw/zinc/82/25/36/556822536.db2.gz OQAWLIMCQATBNU-UHFFFAOYSA-N 1 0 432.977 4.730 40 0 IJABRO CC[NH+](CC)CCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000005919372 556827180 /nfs/dbraw/zinc/82/71/80/556827180.db2.gz LUGSWTMKCSDEML-UHFFFAOYSA-N 1 0 438.547 4.742 40 0 IJABRO COCCn1c(C)c(C[N@@H+]2CCC[C@H](c3ccc(-c4cnn(C)c4)cn3)C2)c2ccccc21 ZINC000019689229 556843930 /nfs/dbraw/zinc/84/39/30/556843930.db2.gz AJMZXNGTTUBYQN-QFIPXVFZSA-N 1 0 443.595 4.771 40 0 IJABRO CN(C)c1ncc(-c2ccc(C(F)(F)F)cc2)c([C@H]2CCCC[N@@H+]2Cc2cnn(C)c2)n1 ZINC000019694386 556850301 /nfs/dbraw/zinc/85/03/01/556850301.db2.gz DYUIABKNWFXEAO-HXUWFJFHSA-N 1 0 444.505 4.689 40 0 IJABRO Cc1nn(C(C)C)c(C)c1C[NH+]1CCC([C@H]2CC=CCN(CCc3ccccc3)C2=O)CC1 ZINC000019698459 556856799 /nfs/dbraw/zinc/85/67/99/556856799.db2.gz PLQCBQNYJPEVRC-AREMUKBSSA-N 1 0 448.655 4.940 40 0 IJABRO Cc1cc2c(cc1C[N@@H+]1CCC[C@@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C1)OCO2 ZINC000072330435 556905565 /nfs/dbraw/zinc/90/55/65/556905565.db2.gz IZPLPUKKDKKGOC-KOSHJBKYSA-N 1 0 449.576 4.564 40 0 IJABRO C=C1[NH+]=C(SCC(=O)Nc2cc(C)cc(C)c2)N[C@@H](c2ccccc2)C1C(=O)OCC ZINC000408991277 556911576 /nfs/dbraw/zinc/91/15/76/556911576.db2.gz QARYWZKBZZLYQC-QFIPXVFZSA-N 1 0 437.565 4.513 40 0 IJABRO Cc1cc2nc(C3CC[NH+](Cc4cccn4-c4cccnc4)CC3)cc(C(F)(F)F)n2n1 ZINC000072340795 556912574 /nfs/dbraw/zinc/91/25/74/556912574.db2.gz NJNNICVPSVWNAS-UHFFFAOYSA-N 1 0 440.473 4.622 40 0 IJABRO COc1cc(C)c(C[N@@H+]2CCC[C@H](c3cc(C(F)(F)F)n4nc(C)cc4n3)C2)cc1OC ZINC000072340884 556912818 /nfs/dbraw/zinc/91/28/18/556912818.db2.gz HKJMJZCUUAACDS-INIZCTEOSA-N 1 0 448.489 4.762 40 0 IJABRO COc1ccc(CCN2CCc3nc(C4CC[NH+](C5CCCCC5)CC4)ccc3C2=O)cc1 ZINC000072355737 556930413 /nfs/dbraw/zinc/93/04/13/556930413.db2.gz SUIUYEJSSKIOJI-UHFFFAOYSA-N 1 0 447.623 4.843 40 0 IJABRO C=Cn1cc(C[N@H+]2CCC[C@](Cc3cc(-c4ccccc4C)no3)(C(=O)OCC)C2)c(C)n1 ZINC000072394049 556965611 /nfs/dbraw/zinc/96/56/11/556965611.db2.gz AVXPEZQSHCMTPJ-AREMUKBSSA-N 1 0 448.567 4.643 40 0 IJABRO C[C@H]1Cc2cc(C[NH+]3CCC([C@H](NC(=O)C(C)(C)C)c4nccs4)CC3)ccc2O1 ZINC000072394607 556966186 /nfs/dbraw/zinc/96/61/86/556966186.db2.gz IRPZFFYNTSWKPJ-KKSFZXQISA-N 1 0 427.614 4.582 40 0 IJABRO CNC(=O)C1(Cc2ccccc2-c2cccnc2)CC[NH+](C[C@H](C)c2ccccc2)CC1 ZINC000585166187 557128762 /nfs/dbraw/zinc/12/87/62/557128762.db2.gz OZNHZARCXRHHPN-QFIPXVFZSA-N 1 0 427.592 4.923 40 0 IJABRO O=S(=O)(Cc1ccccc1)N1CC[C@]2(CC[N@H+](Cc3ccc(-c4ccccc4)cc3)C2)C1 ZINC000096071132 557167964 /nfs/dbraw/zinc/16/79/64/557167964.db2.gz XIVFHMSBNMZJKA-MHZLTWQESA-N 1 0 446.616 4.781 40 0 IJABRO Cc1cc(I)ccc1NC(=O)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000010333555 557216816 /nfs/dbraw/zinc/21/68/16/557216816.db2.gz MSYZZORKHDRZNW-UHFFFAOYSA-N 1 0 434.321 4.838 40 0 IJABRO O[C@@]1(COc2ccc(F)c(Cl)c2)COCC[N@@H+]([C@H]2CC[C@H](c3ccccc3)CC2)C1 ZINC000585284345 557224234 /nfs/dbraw/zinc/22/42/34/557224234.db2.gz XAGFDKXYESYMJV-YOSAUDMPSA-N 1 0 433.951 4.648 40 0 IJABRO O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCc1ccccc1C[NH+]1CCCCC1 ZINC000110930951 557365196 /nfs/dbraw/zinc/36/51/96/557365196.db2.gz KGMVCOJMPONHSB-UHFFFAOYSA-N 1 0 427.397 4.599 40 0 IJABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3nnc(SCc4ccccc4)s3)CC2)cc1 ZINC000224061870 557553246 /nfs/dbraw/zinc/55/32/46/557553246.db2.gz JQQPLRKJPPKOFR-UHFFFAOYSA-N 1 0 438.622 4.990 40 0 IJABRO CC(C)c1ccc(OCC(=O)NCc2cccc(C[NH+]3CCCC3)c2)c(Br)c1 ZINC000224617862 557631540 /nfs/dbraw/zinc/63/15/40/557631540.db2.gz WVDVHNMMVODMAO-UHFFFAOYSA-N 1 0 445.401 4.864 40 0 IJABRO CCn1c(=O)sc2cc(NC(=O)C3CC[NH+](Cc4ccccc4Cl)CC3)ccc21 ZINC000225110762 557688524 /nfs/dbraw/zinc/68/85/24/557688524.db2.gz AHXCEULISBYXSQ-UHFFFAOYSA-N 1 0 429.973 4.587 40 0 IJABRO Cc1cccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCCCC4)cc3)CCOCC2)c1 ZINC000225567111 557743677 /nfs/dbraw/zinc/74/36/77/557743677.db2.gz WRYZVIXZEDMMCB-UHFFFAOYSA-N 1 0 436.596 4.937 40 0 IJABRO Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)c3cn4cccc(C)c4n3)CC2)[nH+]1 ZINC000257203697 568667018 /nfs/dbraw/zinc/66/70/18/568667018.db2.gz ARFYAWUBAQBPME-UHFFFAOYSA-N 1 0 444.514 4.644 40 0 IJABRO COc1ccc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1C[NH+]1CCCCC1 ZINC000257220010 568674320 /nfs/dbraw/zinc/67/43/20/568674320.db2.gz DJEOBWBSBFSRTO-ZMVPXXBFSA-N 1 0 428.617 4.842 40 0 IJABRO CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CC[NH+](Cc2ccc[nH]2)CC1 ZINC000257225651 568676959 /nfs/dbraw/zinc/67/69/59/568676959.db2.gz FHEVIKWFYWAXMX-UHFFFAOYSA-N 1 0 431.580 4.725 40 0 IJABRO Clc1ccc(OCCc2cc([C@H]3CN(Cc4ccnc5ccccc45)CCO3)[nH]n2)cc1 ZINC000257240778 568683921 /nfs/dbraw/zinc/68/39/21/568683921.db2.gz HVELKJUZCVLQGN-RUZDIDTESA-N 1 0 448.954 4.806 40 0 IJABRO CC(C)(C)n1ccc([C@H]2C[C@@H](C(=O)N3CCCC(C)(C)C3)[NH2+][C@H]2c2cccc(F)c2)n1 ZINC000257245681 568686458 /nfs/dbraw/zinc/68/64/58/568686458.db2.gz IQPKVDCCUIBSRB-HJNYFJLDSA-N 1 0 426.580 4.613 40 0 IJABRO Cc1cccc2nc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCCC[C@H]5[N@H+](C)[C@H]4Cc3ccccc3)cn21 ZINC000257277883 568701036 /nfs/dbraw/zinc/70/10/36/568701036.db2.gz NZWPXAYGLGDJTE-CPIYQPHESA-N 1 0 442.607 4.731 40 0 IJABRO CC(C)(C)c1nccc([C@H]2C[C@@H](C(=O)N3CCCC(C)(C)C3)[NH2+][C@H]2c2cccc(F)c2)n1 ZINC000257283117 568703508 /nfs/dbraw/zinc/70/35/08/568703508.db2.gz OWVAGHOVAFETEI-HJNYFJLDSA-N 1 0 438.591 4.749 40 0 IJABRO CC1(C)CC(CC(=O)N2CCO[C@H](c3cccc(Cc4ccccc4)n3)C2)CC(C)(C)[NH2+]1 ZINC000257324518 568721849 /nfs/dbraw/zinc/72/18/49/568721849.db2.gz WPBGTGRGRIGCBE-DEOSSOPVSA-N 1 0 435.612 4.519 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](Cc3cccc(Cl)c3)C2)nc(C)c1CC(=O)N1CCCCC1 ZINC000257331348 568724914 /nfs/dbraw/zinc/72/49/14/568724914.db2.gz XSMAYUWHIDACND-NRFANRHFSA-N 1 0 441.019 4.681 40 0 IJABRO CC[C@H](C)c1ccccc1OC[C@@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026780770 568739121 /nfs/dbraw/zinc/73/91/21/568739121.db2.gz SLQHSBJYRJOGGC-RXVVDRJESA-N 1 0 436.518 4.781 40 0 IJABRO Cc1ccc(OC[C@H](O)C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)c(C(C)(C)C)c1 ZINC000026781617 568862866 /nfs/dbraw/zinc/86/28/66/568862866.db2.gz FMMCLZQXHHVBMV-OAQYLSRUSA-N 1 0 431.020 4.816 40 0 IJABRO CCCCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009062639 569219677 /nfs/dbraw/zinc/21/96/77/569219677.db2.gz FXXBTRIIILNJKH-UHFFFAOYSA-N 1 0 427.976 4.721 40 0 IJABRO COC(=O)c1c(NC(=O)C2CC[NH+](Cc3cccc(C)c3)CC2)sc2c1CCCC2 ZINC000009063048 569219781 /nfs/dbraw/zinc/21/97/81/569219781.db2.gz QQNNSNDFTWRVPB-UHFFFAOYSA-N 1 0 426.582 4.573 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@](O)(c3nc(C)c(COc4ccccc4)s3)CC2)c1 ZINC000019705275 569234104 /nfs/dbraw/zinc/23/41/04/569234104.db2.gz DPPCPYGKBPCRNU-RUZDIDTESA-N 1 0 438.593 4.913 40 0 IJABRO Cc1nc([C@]2(O)CCC[N@@H+](C3CCCC3)CC2)sc1CCOc1ccc(F)c(F)c1 ZINC000019705417 569234256 /nfs/dbraw/zinc/23/42/56/569234256.db2.gz ICHLFLHTRCYYBO-QHCPKHFHSA-N 1 0 436.568 4.967 40 0 IJABRO COc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CC[N@@H+]3Cc2ccnc3ccccc23)cc1 ZINC000019713153 569235472 /nfs/dbraw/zinc/23/54/72/569235472.db2.gz MCIBIBJWGSTNET-FTJBHMTQSA-N 1 0 429.564 4.789 40 0 IJABRO Cc1nc2sccn2c1C[N@@H+]1CC[C@]2(C)[C@H]1CCCCC(=O)N2Cc1ccc(F)cc1 ZINC000019713400 569235665 /nfs/dbraw/zinc/23/56/65/569235665.db2.gz BCRAOUINADTJDK-ZJSXRUAMSA-N 1 0 440.588 4.779 40 0 IJABRO OCCN1CC[NH+](CCC[C@H]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077291816 569293262 /nfs/dbraw/zinc/29/32/62/569293262.db2.gz KQKMVCKAKBHVAL-SFHVURJKSA-N 1 0 436.543 4.692 40 0 in-vitro IJABRO COc1ccccc1NC(=O)c1cnc([C@@H]2CCCC[N@@H+]2CCc2ccccc2)nc1C ZINC000019753456 569328358 /nfs/dbraw/zinc/32/83/58/569328358.db2.gz OKFOMXYPQCBUPU-QHCPKHFHSA-N 1 0 430.552 4.816 40 0 IJABRO C[NH+](C)CCCNc1nc(-c2ccccc2)cc(=NNc2ccc(Cl)cc2Cl)[nH]1 ZINC000329056117 569582838 /nfs/dbraw/zinc/58/28/38/569582838.db2.gz VRANTQFEJXGXNR-UHFFFAOYSA-N 1 0 431.371 5.253 40 0 IJABRO COc1ccc(OC[C@H](O)C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)c(C(C)(C)C)c1 ZINC000001473564 132245877 /nfs/dbraw/zinc/24/58/77/132245877.db2.gz VXWUZMLVWPMQJW-HXUWFJFHSA-N 1 0 447.019 4.516 40 0 IJABRO Fc1ccc(-c2cc3nc4c(c(N5CC[NH+](Cc6ccccc6)CC5)n3n2)CCCC4)cc1 ZINC000013562778 132349885 /nfs/dbraw/zinc/34/98/85/132349885.db2.gz ZXAZUSLYUQJXJG-UHFFFAOYSA-N 1 0 441.554 4.736 40 0 IJABRO CC(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCN(CC(C)(C)C[NH+]4CCCC4)C3)cc2n1 ZINC000012220430 519832852 /nfs/dbraw/zinc/83/28/52/519832852.db2.gz QZBNIVWHHQAKCO-QGZVFWFLSA-N 1 0 437.554 4.783 40 0 IJABRO CC1CC[NH+](Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)CC1 ZINC000020456549 521026191 /nfs/dbraw/zinc/02/61/91/521026191.db2.gz HEINAGPGRKRWQR-UHFFFAOYSA-N 1 0 431.536 4.694 40 0 IJABRO C[C@@H]1CCCC[N@@H+]1C[C@]1(C)COc2c(Br)cc(Br)cc2C1=O ZINC000035193460 524116347 /nfs/dbraw/zinc/11/63/47/524116347.db2.gz LPOZMPDPRTXQTO-PIGZYNQJSA-N 1 0 431.168 4.667 40 0 IJABRO Cc1ccc(S[C@]2(C[NH+]3CCCC3)COc3ccc(Br)cc3C2=O)cc1 ZINC000016310901 525668256 /nfs/dbraw/zinc/66/82/56/525668256.db2.gz ZQLOHFYPWRRIDA-OAQYLSRUSA-N 1 0 432.383 4.960 40 0 IJABRO Cc1ccc2cc(CN(CCC[NH+](C)C)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1C ZINC000012703859 526229190 /nfs/dbraw/zinc/22/91/90/526229190.db2.gz GYEUXXSYQMEKDQ-UHFFFAOYSA-N 1 0 440.975 4.784 40 0 IJABRO CC(C)CNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039743693 556438016 /nfs/dbraw/zinc/43/80/16/556438016.db2.gz OXJHSHJRCAJDMQ-UHFFFAOYSA-N 1 0 427.976 4.577 40 0 IJABRO CCOc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(OC)cc3)on2)[NH+]2CCCCC2)cc1 ZINC000028296088 556451279 /nfs/dbraw/zinc/45/12/79/556451279.db2.gz FVZRRTYUWXBIHA-XMMPIXPASA-N 1 0 449.551 4.706 40 0 IJABRO Cc1ccc([C@@H]([C@@H](O)C(=O)c2c[nH]c3ccccc23)N2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000015017784 556486814 /nfs/dbraw/zinc/48/68/14/556486814.db2.gz WSWWWDORDMOHTF-XTEPFMGCSA-N 1 0 445.607 4.712 40 0 IJABRO Cc1ccc([C@H]([C@@H](O)C(=O)c2c[nH]c3ccccc23)N2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000015017785 556486938 /nfs/dbraw/zinc/48/69/38/556486938.db2.gz WSWWWDORDMOHTF-IXCJQBJRSA-N 1 0 445.607 4.712 40 0 IJABRO CCC[NH2+]Cc1ccc(Oc2cnn(-c3cccc(Cl)c3)c(=O)c2Cl)c(OC)c1 ZINC000036611733 556507126 /nfs/dbraw/zinc/50/71/26/556507126.db2.gz KIDGHPORFKXQLM-UHFFFAOYSA-N 1 0 434.323 4.840 40 0 IJABRO CCOc1cc(C[NH2+][C@@H](CC)CO)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016611360 556618114 /nfs/dbraw/zinc/61/81/14/556618114.db2.gz BXZDUXVDGNVQCI-KRWDZBQOSA-N 1 0 442.781 4.941 40 0 IJABRO CC[NH+](CC)CCNC(=O)c1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)cc1 ZINC000016678388 556623270 /nfs/dbraw/zinc/62/32/70/556623270.db2.gz MQAJMEDLGBKZMO-UHFFFAOYSA-N 1 0 439.412 4.874 40 0 IJABRO O=C([C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2Cl)C1)N1CCN(Cc2ccccc2)CC1 ZINC000038850742 556624813 /nfs/dbraw/zinc/62/48/13/556624813.db2.gz UCJCPSHWMMOJSD-OAQYLSRUSA-N 1 0 446.422 4.550 40 0 IJABRO CCOc1cc(C[NH2+]C[C@H]2CCCO2)cc(Br)c1OCc1ccccc1F ZINC000016688716 556626699 /nfs/dbraw/zinc/62/66/99/556626699.db2.gz ABQMCPGNFAMOIZ-QGZVFWFLSA-N 1 0 438.337 4.835 40 0 IJABRO COc1ccc(CCCNC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1OC ZINC000044851797 556670708 /nfs/dbraw/zinc/67/07/08/556670708.db2.gz JEKVCHPIAOQTNL-UHFFFAOYSA-N 1 0 444.575 4.625 40 0 IJABRO COc1cccc(C[NH+]2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)c1OC1CCCC1 ZINC000019021133 556693591 /nfs/dbraw/zinc/69/35/91/556693591.db2.gz MECQHKVGTIEUGB-UHFFFAOYSA-N 1 0 440.559 4.783 40 0 IJABRO CC(C)(C)c1n[nH]cc1C[NH+]1CCC([C@H](NC(=O)CC2CCCC2)c2ccccn2)CC1 ZINC000019083486 556697922 /nfs/dbraw/zinc/69/79/22/556697922.db2.gz QTQAUOZZAIJVBB-DEOSSOPVSA-N 1 0 437.632 4.752 40 0 IJABRO Cc1[nH]c2ccccc2c1[C@H](O)C[NH+]1CCC2(CC1)C[C@H](O)c1cc(Cl)c(C)cc1O2 ZINC000019125619 556703202 /nfs/dbraw/zinc/70/32/02/556703202.db2.gz WSJFAQGUISZBKH-FCHUYYIVSA-N 1 0 440.971 4.822 40 0 IJABRO c1cnc(Oc2cccc(C[N@H+]3CCOC[C@@H](Cc4cccc5ccncc54)C3)c2)nc1 ZINC000257334272 556706324 /nfs/dbraw/zinc/70/63/24/556706324.db2.gz YFFIWUASHCLBIW-NRFANRHFSA-N 1 0 426.520 4.508 40 0 IJABRO Cc1cc(C)cc(-c2cccc(CC3(C(=O)NC[C@H]4CCC[N@@H+](C)C4)CCOCC3)c2)c1 ZINC000257339208 556707003 /nfs/dbraw/zinc/70/70/03/556707003.db2.gz ZASJVASTMRMFPH-XMMPIXPASA-N 1 0 434.624 4.768 40 0 IJABRO CC1CC[NH+](CCNC(=O)C2(Cc3cccc(-c4ccc(F)cc4)c3)CCOCC2)CC1 ZINC000257219507 556707474 /nfs/dbraw/zinc/70/74/74/556707474.db2.gz DHAKZUXNICEKKS-UHFFFAOYSA-N 1 0 438.587 4.680 40 0 IJABRO Cc1ccc([C@]2(O)CC[C@H]3C[N@H+](Cc4ccccc4OCc4cccc(F)c4)C[C@H]32)nc1 ZINC000019216024 556711895 /nfs/dbraw/zinc/71/18/95/556711895.db2.gz VLDCIJITCIYNKF-WBWMCNGVSA-N 1 0 432.539 4.838 40 0 IJABRO Cc1ccccc1-c1ncc(C[NH2+][C@@H](Cc2cc(=O)[nH]c(C)n2)c2ccc(Cl)cc2)cn1 ZINC000019237561 556722894 /nfs/dbraw/zinc/72/28/94/556722894.db2.gz PQHHBVOHBXGPGL-QHCPKHFHSA-N 1 0 445.954 4.571 40 0 IJABRO O=C(c1ccncc1)N1C[C@@H](c2ccsc2)[C@@H]2C[N@H+](Cc3cccc(Cl)c3)CC[C@@H]21 ZINC000019293422 556732907 /nfs/dbraw/zinc/73/29/07/556732907.db2.gz YAVYFUPDNCNAJW-VABKMULXSA-N 1 0 437.996 4.927 40 0 IJABRO OC1(c2cccnc2)[C@@H]2CCC[C@H]1C[N@@H+](Cc1ccc(OCc3ccccc3F)cc1)C2 ZINC000019349605 556744407 /nfs/dbraw/zinc/74/44/07/556744407.db2.gz IIXDYSLRWDMYSA-VKSRLUHHSA-N 1 0 432.539 4.919 40 0 IJABRO O=C(CCC[NH+]1CCCC1)N1CCC[C@@H](c2nc(Nc3ccccc3)n3ccsc23)C1 ZINC000019373361 556750188 /nfs/dbraw/zinc/75/01/88/556750188.db2.gz OOLCNTPNHQJAFB-LJQANCHMSA-N 1 0 437.613 4.721 40 0 IJABRO Fc1cccc(Nc2cc(-c3ccncc3)nc([C@H]3CC[N@H+](Cc4ccccn4)C3)n2)c1 ZINC000019401534 556753835 /nfs/dbraw/zinc/75/38/35/556753835.db2.gz ITCZWEIFDNOSRL-IBGZPJMESA-N 1 0 426.499 4.806 40 0 IJABRO COc1ccccc1-c1ccc(C[C@@]2(C(=O)NC(C)C)CC[N@H+](Cc3cccnc3)C2)cc1 ZINC000019449586 556760453 /nfs/dbraw/zinc/76/04/53/556760453.db2.gz VNINTBAYYSHYST-NDEPHWFRSA-N 1 0 443.591 4.717 40 0 IJABRO CNc1ncc(C[N@@H+]2CCC[C@H](c3noc4nc(C(C)C)cc(C(F)(F)F)c43)C2)cn1 ZINC000019452115 556762963 /nfs/dbraw/zinc/76/29/63/556762963.db2.gz MTXJGVROQDNRBK-AWEZNQCLSA-N 1 0 434.466 4.576 40 0 IJABRO CCCC(=O)NCCn1nc(C2CC[NH+](CC3=CC[C@@H]4C[C@H]3C4(C)C)CC2)c2cccnc21 ZINC000019501754 556773320 /nfs/dbraw/zinc/77/33/20/556773320.db2.gz JZXTUCFMIZXHCX-FYYLOGMGSA-N 1 0 449.643 4.519 40 0 IJABRO COc1ccc(C[N@@H+]2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)c(C)c1C ZINC000019577376 556815562 /nfs/dbraw/zinc/81/55/62/556815562.db2.gz SDTRXFRZKWCGBP-QHCPKHFHSA-N 1 0 431.584 4.957 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000006078374 556828500 /nfs/dbraw/zinc/82/85/00/556828500.db2.gz ZWYNCTKGIRNAET-UHFFFAOYSA-N 1 0 436.625 4.686 40 0 IJABRO Cc1cc(-c2cncnc2)cc(C2CC[NH+](Cc3cc4ccccc4nc3N(C)C)CC2)n1 ZINC000019692194 556848532 /nfs/dbraw/zinc/84/85/32/556848532.db2.gz AOQCYRRQCMTRJX-UHFFFAOYSA-N 1 0 438.579 4.841 40 0 IJABRO Cc1nn(C(C)C)c(C)c1C[NH+]1CCC([C@@H]2CC=CCN(CCc3ccccc3)C2=O)CC1 ZINC000019698458 556856645 /nfs/dbraw/zinc/85/66/45/556856645.db2.gz PLQCBQNYJPEVRC-SANMLTNESA-N 1 0 448.655 4.940 40 0 IJABRO CCOc1cc(F)ccc1NC(=O)c1ccc([C@H]2CCC[N@H+](Cc3ccccn3)C2)nc1 ZINC000019706083 556863906 /nfs/dbraw/zinc/86/39/06/556863906.db2.gz OFCQLKPSNDKLOK-IBGZPJMESA-N 1 0 434.515 4.646 40 0 IJABRO COc1ccc(Cl)cc1NC(=O)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408875459 556876413 /nfs/dbraw/zinc/87/64/13/556876413.db2.gz FUMVRALFLYDSAV-UHFFFAOYSA-N 1 0 449.982 4.919 40 0 IJABRO Cc1cccc(CNc2n[nH]c3nc([C@@H]4CCC[N@H+](CCc5ccccc5)C4)ccc23)n1 ZINC000019742873 556886789 /nfs/dbraw/zinc/88/67/89/556886789.db2.gz QBDCBTUXBDMGPI-OAQYLSRUSA-N 1 0 426.568 4.696 40 0 IJABRO CC[NH+]1CCN(c2cc(NC(=O)c3cc(Cl)ccc3Cl)c(Cl)cc2N)CC1 ZINC000072229430 556901315 /nfs/dbraw/zinc/90/13/15/556901315.db2.gz XGUAMPVXRMAZJY-UHFFFAOYSA-N 1 0 427.763 4.623 40 0 IJABRO O=C(CCc1ccccc1)N[C@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000072330549 556906614 /nfs/dbraw/zinc/90/66/14/556906614.db2.gz SSJNHGFHPCFYQM-HOFKKMOUSA-N 1 0 431.555 4.923 40 0 IJABRO Cc1[nH]c2ccc(F)cc2c1C[N@@H+]1CCC[C@H](c2ncc(C(=O)N3CCCCC3)c(C)n2)C1 ZINC000019763253 556907952 /nfs/dbraw/zinc/90/79/52/556907952.db2.gz MJKVQXXMUROAEK-IBGZPJMESA-N 1 0 449.574 4.720 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](Cc3ccc4ncccc4c3)C2)ncc1C(=O)Nc1ccccc1 ZINC000019765146 556909759 /nfs/dbraw/zinc/90/97/59/556909759.db2.gz KRXZBRDFZXJETJ-QFIPXVFZSA-N 1 0 437.547 4.965 40 0 IJABRO CC(C)(C)c1n[nH]cc1C[N@@H+]1CCC[C@@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000072341453 556913701 /nfs/dbraw/zinc/91/37/01/556913701.db2.gz DCRAEIHXTNGAGT-QUCCMNQESA-N 1 0 437.613 4.547 40 0 IJABRO Cc1cc(C(F)(F)F)n2nc([C@@H]3CCC[N@H+]3[C@@H](C)CC(=O)Nc3ccccc3)cc2n1 ZINC000072341810 556914388 /nfs/dbraw/zinc/91/43/88/556914388.db2.gz DILBGUOOQLGLQX-YJBOKZPZSA-N 1 0 431.462 4.611 40 0 IJABRO COc1ccc(C[N@H+](Cc2ccc(NC(C)=O)cc2)[C@@H]2COC[C@H]2c2ccc(F)cc2)cc1 ZINC000072341893 556914445 /nfs/dbraw/zinc/91/44/45/556914445.db2.gz UMNYXDNBWZHLIP-RRPNLBNLSA-N 1 0 448.538 4.978 40 0 IJABRO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@@H](c3nc(N)ncc3-c3ccc(Cl)cc3)C2)cc1 ZINC000072346169 556917521 /nfs/dbraw/zinc/91/75/21/556917521.db2.gz XKBLIBUTYZDCJE-LJQANCHMSA-N 1 0 435.959 4.717 40 0 IJABRO CN(C)c1nc2ccccc2cc1C[NH+]1CCC(n2c3cc(Cl)ccc3oc2=O)CC1 ZINC000072347909 556919278 /nfs/dbraw/zinc/91/92/78/556919278.db2.gz LSBYLFWBYUYFEC-UHFFFAOYSA-N 1 0 436.943 4.699 40 0 IJABRO CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000409024260 556923280 /nfs/dbraw/zinc/92/32/80/556923280.db2.gz IRMKHJZKNMHKIS-UHFFFAOYSA-N 1 0 427.548 4.635 40 0 IJABRO CCn1cc(C[N@@H+]2CC[C@H](c3cc(CCOc4ccc(C(F)(F)F)cc4)n[nH]3)C2)c(C)n1 ZINC000072371599 556939845 /nfs/dbraw/zinc/93/98/45/556939845.db2.gz STIDTHZDJSFBBP-KRWDZBQOSA-N 1 0 447.505 4.564 40 0 IJABRO COc1cccc(C(=O)N2CCC[C@H](c3cc(Nc4nc(C)cc(C)n4)cc(C)[nH+]3)C2)c1 ZINC000072374828 556948983 /nfs/dbraw/zinc/94/89/83/556948983.db2.gz GUEWCBHCSCPULU-FQEVSTJZSA-N 1 0 431.540 4.569 40 0 IJABRO COc1cccc(OC)c1-c1cnc(N(C)C)nc1C1CC[NH+](C[C@@H]2CC=CCC2)CC1 ZINC000072376684 556955395 /nfs/dbraw/zinc/95/53/95/556955395.db2.gz ZJXJPEDFHPVPFC-LJQANCHMSA-N 1 0 436.600 4.763 40 0 IJABRO Cc1cccc(CCN2C(=O)CCc3c(C)nc([C@H]4CCC[N@@H+](C5CCCC5)C4)nc32)c1 ZINC000072380024 556957269 /nfs/dbraw/zinc/95/72/69/556957269.db2.gz WSEUYOUHMHUULF-QFIPXVFZSA-N 1 0 432.612 4.737 40 0 IJABRO CCOC(=O)C1(Cc2cc(-c3cccc(C)c3)no2)CC[NH+](Cc2ccc(O)cc2)CC1 ZINC000072393961 556965398 /nfs/dbraw/zinc/96/53/98/556965398.db2.gz ASCUQYABBGSEAF-UHFFFAOYSA-N 1 0 434.536 4.744 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC[C@H](c2n[nH]cc2-c2ccc(F)cc2)C1 ZINC000585261920 557197733 /nfs/dbraw/zinc/19/77/33/557197733.db2.gz UMZZXZFHQAHTCM-NRFANRHFSA-N 1 0 432.543 4.831 40 0 IJABRO COc1ccccc1-c1cccc(C[N@@H+]2CCOC[C@H](Cc3ccc4cc[nH]c4n3)C2)c1 ZINC000585261957 557197886 /nfs/dbraw/zinc/19/78/86/557197886.db2.gz NIYJZVZLFHQOLX-OAQYLSRUSA-N 1 0 427.548 4.930 40 0 IJABRO CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CC[NH+](Cc2cccnc2)CC1 ZINC000585269787 557213683 /nfs/dbraw/zinc/21/36/83/557213683.db2.gz JCWLIJLQUJIJJP-UHFFFAOYSA-N 1 0 443.591 4.792 40 0 IJABRO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000585270073 557214211 /nfs/dbraw/zinc/21/42/11/557214211.db2.gz DKISCDAKSDPUPM-QFIPXVFZSA-N 1 0 437.367 4.748 40 0 IJABRO C[C@@]12C[C@H](c3ccccc3)[N@H+](C[C@@]3(O)CC[C@H](c4ccccc4)CC3)[C@@H]1CCC[C@@H](O)[C@H]2O ZINC000585284113 557223501 /nfs/dbraw/zinc/22/35/01/557223501.db2.gz RJMWHHOLDDKRIK-PPNURWPLSA-N 1 0 449.635 4.803 40 0 IJABRO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]Cc4ccccc4)cc23)cc1 ZINC000013564710 557341025 /nfs/dbraw/zinc/34/10/25/557341025.db2.gz SUNIHTKSNUQKFN-UHFFFAOYSA-N 1 0 436.515 4.679 40 0 IJABRO COc1ccc(-c2nnc(NC(=O)[C@H]3CCC[N@H+](Cc4ccccc4Cl)C3)s2)cc1 ZINC000223105915 557432088 /nfs/dbraw/zinc/43/20/88/557432088.db2.gz MAGDOVAFQHGYLQ-KRWDZBQOSA-N 1 0 442.972 4.718 40 0 IJABRO CSc1nnc(NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)s1 ZINC000224180257 557571719 /nfs/dbraw/zinc/57/17/19/557571719.db2.gz ZRNPHPGKIHBVDI-UHFFFAOYSA-N 1 0 438.622 4.967 40 0 IJABRO O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000224386318 557600226 /nfs/dbraw/zinc/60/02/26/557600226.db2.gz RJFVSGSVMQDMFW-UHFFFAOYSA-N 1 0 430.936 4.848 40 0 IJABRO CC(C)c1ccc(OCC(=O)NCc2ccccc2C[NH+]2CCCC2)c(Br)c1 ZINC000224781948 557651033 /nfs/dbraw/zinc/65/10/33/557651033.db2.gz OCGRHFUTAWLQNE-UHFFFAOYSA-N 1 0 445.401 4.864 40 0 IJABRO Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cc[nH+]cc1 ZINC000224862245 557659852 /nfs/dbraw/zinc/65/98/52/557659852.db2.gz SKIFGZHKCCZFSG-VXKWHMMOSA-N 1 0 447.951 4.803 40 0 IJABRO CCOc1ccc(CCCNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1 ZINC000225586355 557747641 /nfs/dbraw/zinc/74/76/41/557747641.db2.gz XJOXHNCSLMKLKG-UHFFFAOYSA-N 1 0 432.967 4.839 40 0 IJABRO O=C(NCCCNc1ccnc2cc(Cl)ccc21)[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000225902209 557789625 /nfs/dbraw/zinc/78/96/25/557789625.db2.gz BMVHSNLKXVZXQP-FQEVSTJZSA-N 1 0 436.987 4.719 40 0 IJABRO Clc1ccc(OCCc2cc([C@@H]3CN(Cc4ccnc5ccccc45)CCO3)[nH]n2)cc1 ZINC000257240779 568684142 /nfs/dbraw/zinc/68/41/42/568684142.db2.gz HVELKJUZCVLQGN-VWLOTQADSA-N 1 0 448.954 4.806 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCOC[C@@H](Cc2ccc3ncccc3c2)C1 ZINC000257282436 568703363 /nfs/dbraw/zinc/70/33/63/568703363.db2.gz OTTUMDMZJZMGFB-QHCPKHFHSA-N 1 0 443.591 4.552 40 0 IJABRO Cc1cnc(Nc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)c4cn5ccc(C)cc5n4)C3)c2)s1 ZINC000257313640 568717083 /nfs/dbraw/zinc/71/70/83/568717083.db2.gz UTLUCGSYPRWLPS-GOSISDBHSA-N 1 0 446.580 4.874 40 0 IJABRO Cc1ccsc1C[N@@H+]1C[C@H](c2nccs2)[C@@]2(CCN(Cc3cccs3)C2=O)C1 ZINC000306139015 568771056 /nfs/dbraw/zinc/77/10/56/568771056.db2.gz SNFONVYIHNNJMH-DYESRHJHSA-N 1 0 429.636 4.593 40 0 IJABRO O=C(Cc1csc(-c2ccccc2)n1)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@@H]21 ZINC000257198620 568921742 /nfs/dbraw/zinc/92/17/42/568921742.db2.gz DQWLWHLGJIMHCR-PLRSXRBSSA-N 1 0 433.621 4.774 40 0 IJABRO O=C(NCCc1ccccc1)c1ccccc1NC(=O)c1ccc(C[NH+]2CCCC2)cc1 ZINC000010359482 569223759 /nfs/dbraw/zinc/22/37/59/569223759.db2.gz NCCJTAJBLIDRGM-UHFFFAOYSA-N 1 0 427.548 4.507 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@H]([C@@H](NC(=O)Cc2ccccc2)c2ccccn2)C1 ZINC000019235951 569226151 /nfs/dbraw/zinc/22/61/51/569226151.db2.gz QXFYHGYGINJKEF-WNCULLNHSA-N 1 0 443.591 4.711 40 0 IJABRO COCCNC(=O)c1sc2ncccc2c1[C@H]1CC[N@H+](C/C(C)=C/c2ccccc2)C1 ZINC000019702141 569231799 /nfs/dbraw/zinc/23/17/99/569231799.db2.gz JLXLZPABCYCXJY-POLXVDLBSA-N 1 0 435.593 4.565 40 0 IJABRO CC[N@H+](Cc1ccc(NC(C)=O)cc1)[C@@H]1CCO[C@H](c2ccc(C(=O)NC(C)C)cc2)C1 ZINC000019712725 569235513 /nfs/dbraw/zinc/23/55/13/569235513.db2.gz VDYOPTPVDJCEEL-RPBOFIJWSA-N 1 0 437.584 4.525 40 0 IJABRO CCCOc1ccccc1C[N@@H+]1CC[C@@H](c2ncc(C(=O)Nc3ccccc3F)c(C)n2)C1 ZINC000019758034 569237385 /nfs/dbraw/zinc/23/73/85/569237385.db2.gz SBQHOOFBGLGDQN-HXUWFJFHSA-N 1 0 448.542 4.955 40 0 IJABRO Cc1nc(C2CC[NH+](Cc3ccc4ncccc4c3)CC2)ncc1C(=O)Nc1ccccc1 ZINC000019764179 569238330 /nfs/dbraw/zinc/23/83/30/569238330.db2.gz GKLARTRUBUNALE-UHFFFAOYSA-N 1 0 437.547 4.965 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@](O)(c3nc(C)c(COc4ccccc4)s3)CC2)cc1 ZINC000019705261 569327555 /nfs/dbraw/zinc/32/75/55/569327555.db2.gz QGGLWXFIJNIIAL-RUZDIDTESA-N 1 0 438.593 4.913 40 0 IJABRO Cc1ccccc1C[N@@H+]1CCC[C@@H](c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)C1 ZINC000019765483 569329103 /nfs/dbraw/zinc/32/91/03/569329103.db2.gz BANHWKKKIDUKLC-JOCHJYFZSA-N 1 0 432.543 4.542 40 0 IJABRO Cc1cc(F)ccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000328998597 569583518 /nfs/dbraw/zinc/58/35/18/569583518.db2.gz JTGRSGMVORBNOX-UHFFFAOYSA-N 1 0 449.452 5.207 40 0 IJABRO Cc1cc(Cn2cc3c4c2cccc4[C@H](CC(C)C)[NH2+][C@H](C(=O)NC2CCCC2)C3)no1 ZINC000049171902 291392858 /nfs/dbraw/zinc/39/28/58/291392858.db2.gz NQDKQAIFWJLQBH-GOTSBHOMSA-N 1 0 434.584 4.646 40 0 biogenic,in-vitro IJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1C1CCCCC1 ZINC000223264236 193958884 /nfs/dbraw/zinc/95/88/84/193958884.db2.gz KOPDWSQQYCYKRW-PKTZIBPZSA-N 1 0 425.646 4.539 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012645877 520647050 /nfs/dbraw/zinc/64/70/50/520647050.db2.gz IFSZIDNHZKTVTI-UHFFFAOYSA-N 1 0 440.975 4.866 40 0 IJABRO CC1=C[C@@H](C[NH2+]Cc2ccc(F)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 ZINC000035442725 520880183 /nfs/dbraw/zinc/88/01/83/520880183.db2.gz BXLLUIQDKWAETM-ONTIZHBOSA-N 1 0 437.563 4.796 40 0 biogenic,in-vitro IJABRO Cc1ccc(C)c2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3cccc(Cl)c3)cc12 ZINC000012705931 524214318 /nfs/dbraw/zinc/21/43/18/524214318.db2.gz OZQJMGUZMOQTLJ-UHFFFAOYSA-N 1 0 440.975 4.784 40 0 IJABRO COc1cc([C@@H](C)O)ccc1OCCC[NH+]1CCC(c2noc3cc(F)ccc32)CC1 ZINC000003991231 555952089 /nfs/dbraw/zinc/95/20/89/555952089.db2.gz SBKZGLWZGZQVHA-MRXNPFEDSA-N 1 0 428.504 4.677 40 0 in-vitro IJABRO CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039766174 556437120 /nfs/dbraw/zinc/43/71/20/556437120.db2.gz DLFUYEQVCMVRHG-KRWDZBQOSA-N 1 0 427.976 4.719 40 0 IJABRO COc1cc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4cccc(C)c4)n3)CC2)cc(OC)c1OC ZINC000013227600 556500041 /nfs/dbraw/zinc/50/00/41/556500041.db2.gz LPDJHZOVAUXZFA-UHFFFAOYSA-N 1 0 449.551 4.563 40 0 IJABRO COc1cc(C[NH2+]Cc2cccnc2)cc(Br)c1OCc1ccccc1F ZINC000016195876 556590471 /nfs/dbraw/zinc/59/04/71/556590471.db2.gz JOXYTRKSPGJVAO-UHFFFAOYSA-N 1 0 431.305 4.861 40 0 IJABRO CC[C@@H](CO)[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000016611357 556618066 /nfs/dbraw/zinc/61/80/66/556618066.db2.gz PRDZLRDDMPKQLM-INIZCTEOSA-N 1 0 428.754 4.551 40 0 IJABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(I)cc3)cc2)C1 ZINC000038834856 556622766 /nfs/dbraw/zinc/62/27/66/556622766.db2.gz TTYLXFMNISELGM-HNNXBMFYSA-N 1 0 434.321 4.775 40 0 IJABRO O=C([C@H]1CCC[N@@H+](Cc2c(Cl)cccc2Cl)C1)N1CCN(c2ccccc2)CC1 ZINC000038836021 556623071 /nfs/dbraw/zinc/62/30/71/556623071.db2.gz HZFKVNLRVRPBAJ-SFHVURJKSA-N 1 0 432.395 4.554 40 0 IJABRO COc1ccc2c(c1)[C@H](NC(=O)C1CC[NH+](Cc3cccc(Cl)c3)CC1)CC(C)(C)O2 ZINC000044855526 556671939 /nfs/dbraw/zinc/67/19/39/556671939.db2.gz SCDSWCFZADTBPW-JOCHJYFZSA-N 1 0 442.987 4.979 40 0 IJABRO COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000044855668 556671984 /nfs/dbraw/zinc/67/19/84/556671984.db2.gz FCIGNVKTSDDOHA-JOCHJYFZSA-N 1 0 442.987 4.979 40 0 IJABRO COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@H+](Cc4ccc(Cl)c(Cl)c4)C[C@@H]32)cc1 ZINC000019019405 556693057 /nfs/dbraw/zinc/69/30/57/556693057.db2.gz NZQPQGGHGPPJAO-TXTKFYIRSA-N 1 0 433.379 4.838 40 0 IJABRO COc1cccc([C@@H]2CN(C(=O)C(C)(C)C)[C@H]3CC[N@H+](Cc4cccc(F)c4F)C[C@@H]23)c1 ZINC000019081679 556696376 /nfs/dbraw/zinc/69/63/76/556696376.db2.gz ZNXIYMCSAPOWMQ-FUDKSRODSA-N 1 0 442.550 4.836 40 0 IJABRO CCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CC[NH+](Cc2ccccn2)CC1 ZINC000257226861 556708444 /nfs/dbraw/zinc/70/84/44/556708444.db2.gz FMMIAFGRLKMRHB-UHFFFAOYSA-N 1 0 431.555 4.849 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC2(CO[C@@H](Cc3cccc(F)c3)C2)CC1 ZINC000257241045 556710412 /nfs/dbraw/zinc/71/04/12/556710412.db2.gz HWJUBVJRFCKZKK-DEOSSOPVSA-N 1 0 436.571 4.676 40 0 IJABRO Cc1[nH]c2cc(C)ccc2c1[C@H](O)C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(Cl)ccc1O2 ZINC000019219606 556714083 /nfs/dbraw/zinc/71/40/83/556714083.db2.gz YJFWRHJPFLVMIQ-FGZHOGPDSA-N 1 0 440.971 4.822 40 0 IJABRO Cc1[nH]c2cc(C)ccc2c1[C@@H](O)C[NH+]1CCC2(CC1)C[C@H](O)c1cc(C)c(C)cc1O2 ZINC000019219598 556714113 /nfs/dbraw/zinc/71/41/13/556714113.db2.gz IWTSXYYPRIADLF-ZEQRLZLVSA-N 1 0 434.580 4.786 40 0 IJABRO COc1c(C)cccc1C[NH+]1CCC([C@@H](NC(=O)c2cccc(F)c2)c2ccccn2)CC1 ZINC000019235932 556720576 /nfs/dbraw/zinc/72/05/76/556720576.db2.gz BITJWJQKBCWMBB-RUZDIDTESA-N 1 0 447.554 4.921 40 0 IJABRO COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2sccc2C)C1 ZINC000019238620 556723859 /nfs/dbraw/zinc/72/38/59/556723859.db2.gz SVWNNNQRULKZAG-CYFREDJKSA-N 1 0 435.593 4.843 40 0 IJABRO Cn1cc([C@@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2ccc4ccccc4c2O3)c2ccccc21 ZINC000019290372 556730634 /nfs/dbraw/zinc/73/06/34/556730634.db2.gz IDRXPKCDOQGFRD-UIOOFZCWSA-N 1 0 442.559 4.716 40 0 IJABRO O=C(C1CCCCC1)N1CCCc2cc([C@@H](O)C[NH+]3CCC(C(F)(F)F)CC3)ccc21 ZINC000019345566 556742314 /nfs/dbraw/zinc/74/23/14/556742314.db2.gz RFYSZQLAGPXDGT-QFIPXVFZSA-N 1 0 438.534 4.854 40 0 IJABRO O=C(c1ccco1)N1CCc2c3ccccc3[nH]c2C12CC[NH+](Cc1ccccc1)CC2 ZINC000019371900 556748804 /nfs/dbraw/zinc/74/88/04/556748804.db2.gz CHEBDLWKDNCBRN-UHFFFAOYSA-N 1 0 425.532 4.951 40 0 IJABRO O=C(NCc1cccc(F)c1)c1cc([C@@H]2CCC[N@H+](Cc3ccnc4ccccc34)C2)no1 ZINC000019376084 556751896 /nfs/dbraw/zinc/75/18/96/556751896.db2.gz RPIWKABZGXLTAV-HXUWFJFHSA-N 1 0 444.510 4.672 40 0 IJABRO COc1cccc(C[N@@H+]2CC[C@](Cc3ccccc3-c3cccnc3)(C(=O)NC(C)C)C2)c1 ZINC000019449544 556760408 /nfs/dbraw/zinc/76/04/08/556760408.db2.gz AOHUGMJVHLGTQE-MUUNZHRXSA-N 1 0 443.591 4.717 40 0 IJABRO CC(C)c1ncc(C[N@@H+]2CC[C@@](Cc3cccc(-c4cccs4)c3)(C(=O)N(C)C)C2)cn1 ZINC000019453978 556764413 /nfs/dbraw/zinc/76/44/13/556764413.db2.gz SVXCMNFFERKRAD-SANMLTNESA-N 1 0 448.636 4.852 40 0 IJABRO Cc1ccc2cc(CN(CC[NH+]3CCCC3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 ZINC000001352989 556780903 /nfs/dbraw/zinc/78/09/03/556780903.db2.gz MMWNFXRAIIOGOI-UHFFFAOYSA-N 1 0 438.959 4.620 40 0 IJABRO Cc1nc(C2CC[NH2+]CC2)ncc1-c1nc(N2CCCCC2)ncc1-c1ccc(F)cc1 ZINC000019552663 556796521 /nfs/dbraw/zinc/79/65/21/556796521.db2.gz GKCFCANQJXWIHC-UHFFFAOYSA-N 1 0 432.547 4.505 40 0 IJABRO COCCOc1cccc(C[NH+]2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)c1 ZINC000019565056 556805946 /nfs/dbraw/zinc/80/59/46/556805946.db2.gz DVWFHOVBNVUQOG-UHFFFAOYSA-N 1 0 431.483 4.874 40 0 IJABRO Cc1ccc(CN2C(=O)CCc3c(C)nc(C4CC[NH+](Cc5ccccc5)CC4)nc32)cc1 ZINC000019703790 556862574 /nfs/dbraw/zinc/86/25/74/556862574.db2.gz OVVLLCSOUAMOAV-UHFFFAOYSA-N 1 0 440.591 4.952 40 0 IJABRO O=C(NCCSc1ccccc1)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000408872895 556875199 /nfs/dbraw/zinc/87/51/99/556875199.db2.gz KUASVDKUHINKGE-UHFFFAOYSA-N 1 0 431.605 4.531 40 0 IJABRO Cc1cccc(CNc2n[nH]c3nc([C@@H]4CCC[N@H+](Cc5ccccc5C)C4)ccc23)n1 ZINC000019742749 556886875 /nfs/dbraw/zinc/88/68/75/556886875.db2.gz UBBUDCKUKRELRA-OAQYLSRUSA-N 1 0 426.568 4.961 40 0 IJABRO CC[NH+]1CCN(c2cc(NC(=O)c3ccc(Cl)c(Cl)c3)c(Cl)cc2N)CC1 ZINC000072229429 556901382 /nfs/dbraw/zinc/90/13/82/556901382.db2.gz GJPODEOQVDLPGX-UHFFFAOYSA-N 1 0 427.763 4.623 40 0 IJABRO COc1ccc2c(c1)N[C@@]1(COC3(C1)CC[NH+](CCCc1ccccc1)CC3)c1cccn1-2 ZINC000072327207 556903522 /nfs/dbraw/zinc/90/35/22/556903522.db2.gz XQVNUWKBBLYIRK-NDEPHWFRSA-N 1 0 443.591 4.994 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@@H]([C@H](NC(=O)c3ccccc3C)c3ccccn3)C2)cc1 ZINC000072330488 556906186 /nfs/dbraw/zinc/90/61/86/556906186.db2.gz WCILFSWZHNERAL-GJZUVCINSA-N 1 0 429.564 4.782 40 0 IJABRO CNC(=O)C1(Cc2ccccc2-c2cccnc2)CC[NH+](Cc2ccc(C)c(C)c2)CC1 ZINC000072345028 556916369 /nfs/dbraw/zinc/91/63/69/556916369.db2.gz PRVJDMSDPWBPMT-UHFFFAOYSA-N 1 0 427.592 4.936 40 0 IJABRO COCCNC(=O)c1sc2ccccc2c1[C@H]1CC[N@H+](Cc2ccc3ncccc3c2)C1 ZINC000072352459 556924198 /nfs/dbraw/zinc/92/41/98/556924198.db2.gz SAYDPTZVLFZRFF-FQEVSTJZSA-N 1 0 445.588 4.815 40 0 IJABRO CN(C)C(=O)c1sc2ncccc2c1[C@@H]1CC[N@H+](Cc2cn(C)c3ccc(F)cc23)C1 ZINC000072352533 556924433 /nfs/dbraw/zinc/92/44/33/556924433.db2.gz NPKUJXSLQNGGCI-OAHLLOKOSA-N 1 0 436.556 4.618 40 0 IJABRO COc1ccc2c(C[N@@H+]3CCC[C@H](c4cc(-c5cnn(C)c5)cc(C)n4)C3)cn(C)c2c1 ZINC000072353751 556928036 /nfs/dbraw/zinc/92/80/36/556928036.db2.gz QJROZOXZIFVQCC-IBGZPJMESA-N 1 0 429.568 4.670 40 0 IJABRO CC(=O)Nc1cccc(-c2nccnc2[C@@H]2CCC[N@H+](Cc3ccc4[nH]ccc4c3)C2)c1 ZINC000072359229 556932136 /nfs/dbraw/zinc/93/21/36/556932136.db2.gz WWFMGABFSUNMJZ-JOCHJYFZSA-N 1 0 425.536 4.963 40 0 IJABRO CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCC[N@@H+]1Cc1cccnc1N(C)C ZINC000072370694 556935902 /nfs/dbraw/zinc/93/59/02/556935902.db2.gz QJZGBTZDDOCTLQ-LJQANCHMSA-N 1 0 436.625 4.709 40 0 IJABRO CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCC[N@@H+]1Cc1cccnc1N(C)C ZINC000072370693 556935946 /nfs/dbraw/zinc/93/59/46/556935946.db2.gz QJZGBTZDDOCTLQ-IBGZPJMESA-N 1 0 436.625 4.709 40 0 IJABRO Cc1ccc(CN2C(=O)Cc3c2nc(C2CC[NH+](CCc4ccccc4)CC2)nc3C)cc1 ZINC000072371944 556941292 /nfs/dbraw/zinc/94/12/92/556941292.db2.gz HDBJWEAKAOCBSY-UHFFFAOYSA-N 1 0 440.591 4.605 40 0 IJABRO Cc1cccnc1CNC(=O)C1(Cc2cccc([C@H]3CCC[N@@H+](C(C)C)C3)c2)CCOCC1 ZINC000072372272 556941912 /nfs/dbraw/zinc/94/19/12/556941912.db2.gz MHFYPHJFQWWZSC-VWLOTQADSA-N 1 0 449.639 4.634 40 0 IJABRO Cc1nc(C)c(C(=O)N2CCC[C@H](c3cc(Nc4nc(C)cc(C)n4)cc(C)[nH+]3)C2)s1 ZINC000072374942 556949446 /nfs/dbraw/zinc/94/94/46/556949446.db2.gz RKXRHDTZEUVIAH-SFHVURJKSA-N 1 0 436.585 4.634 40 0 IJABRO CNc1nc(C)c(C(=O)N2CCC[C@@H](c3cc(Nc4ncccc4C)cc(C)[nH+]3)C2)s1 ZINC000072374967 556949689 /nfs/dbraw/zinc/94/96/89/556949689.db2.gz OFYLPNAAOONDIK-QGZVFWFLSA-N 1 0 436.585 4.663 40 0 IJABRO CNc1nc(C)c(C(=O)N2CCC[C@H](c3cc(Nc4ncccc4C)cc(C)[nH+]3)C2)s1 ZINC000072374968 556949829 /nfs/dbraw/zinc/94/98/29/556949829.db2.gz OFYLPNAAOONDIK-KRWDZBQOSA-N 1 0 436.585 4.663 40 0 IJABRO CCc1nnc(Nc2cccc([C@H]3CCC[N@H+](Cc4c(OC)cccc4OC)C3)n2)s1 ZINC000072376068 556953885 /nfs/dbraw/zinc/95/38/85/556953885.db2.gz QHMOAZLDGSWZRA-INIZCTEOSA-N 1 0 439.585 4.636 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@H](c3cccc(Nc4cccc(C)n4)n3)C2)cc1CO ZINC000072376105 556953937 /nfs/dbraw/zinc/95/39/37/556953937.db2.gz HZVABLYHAAVFTC-NRFANRHFSA-N 1 0 432.568 4.799 40 0 IJABRO CCn1ncc(Cl)c1C(=O)NC1CC[NH+](CC2(c3ccc(Cl)cc3)CCC2)CC1 ZINC000072393404 556964829 /nfs/dbraw/zinc/96/48/29/556964829.db2.gz YWVCYPJUCHIDDU-UHFFFAOYSA-N 1 0 435.399 4.526 40 0 IJABRO COc1ccc(C2(C[NH+]3CCC(NC(=O)c4ccnn4C(C)C)CC3)CCCCC2)cc1 ZINC000072393614 556964834 /nfs/dbraw/zinc/96/48/34/556964834.db2.gz OPJWNOUNWCOIOV-UHFFFAOYSA-N 1 0 438.616 4.569 40 0 IJABRO Cn1cc(C[NH+]2CCC([C@@H](NC(=O)C(C)(C)C)c3nccs3)CC2)c2cc(F)ccc21 ZINC000072394586 556965958 /nfs/dbraw/zinc/96/59/58/556965958.db2.gz ATGOVMQZUYARCF-OAQYLSRUSA-N 1 0 442.604 4.890 40 0 IJABRO COCCOc1ccc(C[N@H+]2C[C@@H](c3ccccc3)[C@H](c3cc(C(F)F)n[nH]3)C2)cc1 ZINC000072395572 556967376 /nfs/dbraw/zinc/96/73/76/556967376.db2.gz VOKCYJNVJKQTPQ-LEWJYISDSA-N 1 0 427.495 4.756 40 0 IJABRO COc1cccc2ccc(C[N@@H+]3CCC[C@H]([C@H](NC(=O)C(C)(C)C)c4ccccn4)C3)nc21 ZINC000072398599 556970351 /nfs/dbraw/zinc/97/03/51/556970351.db2.gz UKJFZHIOZWBICV-RDPSFJRHSA-N 1 0 446.595 4.754 40 0 IJABRO O=C(Cc1cccc(F)c1)N[C@H]1CC2(CC[NH+](Cc3cccnc3)CC2)c2ccccc21 ZINC000585105621 557037056 /nfs/dbraw/zinc/03/70/56/557037056.db2.gz FPILDHWAURMEHX-VWLOTQADSA-N 1 0 429.539 4.558 40 0 IJABRO O=C(Cc1cccc(F)c1)N[C@@H]1CC2(CC[NH+](Cc3cccnc3)CC2)c2ccccc21 ZINC000585105620 557037190 /nfs/dbraw/zinc/03/71/90/557037190.db2.gz FPILDHWAURMEHX-RUZDIDTESA-N 1 0 429.539 4.558 40 0 IJABRO CCN(CC)C(=O)C[C@H]1CC2(CC[NH+](Cc3ccc(OC)cc3)CC2)Oc2ccccc21 ZINC000096053475 557166949 /nfs/dbraw/zinc/16/69/49/557166949.db2.gz ONQRUUSOMSDKBC-QFIPXVFZSA-N 1 0 436.596 4.855 40 0 IJABRO COc1cc(C[NH2+]C(C)(C)CC(C)(C)C)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108328 557177570 /nfs/dbraw/zinc/17/75/70/557177570.db2.gz UOKZEJKEWRYCAQ-UHFFFAOYSA-N 1 0 437.588 4.863 40 0 IJABRO CC(C)(C)[C@H]1CC[C@](O)(C[N@@H+]2[C@@H](c3ccccc3)C[C@]3(C)[C@H]2CCC[C@@H](O)[C@H]3O)CC1 ZINC000585283323 557222760 /nfs/dbraw/zinc/22/27/60/557222760.db2.gz NFWNTLYKJDGYBV-BSAYBIKYSA-N 1 0 429.645 4.681 40 0 IJABRO O=C(NCCCN1CCCc2ccccc21)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000219413087 557243473 /nfs/dbraw/zinc/24/34/73/557243473.db2.gz TXQVTRMWAFEAJV-UHFFFAOYSA-N 1 0 426.004 4.511 40 0 IJABRO CC(C)Oc1ccc(C[NH2+][C@H](c2cc(=O)n3nc(-c4ccccn4)cc3[nH]2)C(C)C)cc1 ZINC000100744463 557275370 /nfs/dbraw/zinc/27/53/70/557275370.db2.gz WFGLONACUPIZEB-VWLOTQADSA-N 1 0 431.540 4.771 40 0 IJABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)cc2c1 ZINC000013500279 557324010 /nfs/dbraw/zinc/32/40/10/557324010.db2.gz ISWOASVLDXGALB-JOCHJYFZSA-N 1 0 436.604 4.720 40 0 IJABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3ccc(C)cc3)cc2c1 ZINC000013511805 557332605 /nfs/dbraw/zinc/33/26/05/557332605.db2.gz QPDMHQHGEMPAQH-UHFFFAOYSA-N 1 0 432.568 4.529 40 0 IJABRO CC(C)(C)OC(=O)N1CCN(c2ncccc2[C@H]2CCCC[N@@H+]2Cc2ccccc2)CC1 ZINC000072216489 557342932 /nfs/dbraw/zinc/34/29/32/557342932.db2.gz UFYVVWLUODGGAV-HSZRJFAPSA-N 1 0 436.600 4.866 40 0 IJABRO O=C(NCc1nc(-c2ccc(Cl)cc2)no1)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000222596321 557358413 /nfs/dbraw/zinc/35/84/13/557358413.db2.gz DUYUUWXIRXOCIH-KRWDZBQOSA-N 1 0 445.350 4.572 40 0 IJABRO Cc1ccccc1CCNC(=O)C1(Cc2cccc([C@H]3CCC[N@@H+](C)C3)c2)CCOCC1 ZINC000072372274 557388325 /nfs/dbraw/zinc/38/83/25/557388325.db2.gz UUWOBQIFUXWRNU-SANMLTNESA-N 1 0 434.624 4.502 40 0 IJABRO O=C(c1ccccn1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000015972866 557468350 /nfs/dbraw/zinc/46/83/50/557468350.db2.gz WAAAXVMBZZKAGF-HZLPDVBGSA-N 1 0 443.934 4.643 40 0 IJABRO COc1ccc(CC[NH2+]Cc2cc(Br)cc(Br)c2OC)cc1 ZINC000016216604 557471169 /nfs/dbraw/zinc/47/11/69/557471169.db2.gz ZXHWAGXOVAKOAT-UHFFFAOYSA-N 1 0 429.152 4.561 40 0 IJABRO CN(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000223887289 557525282 /nfs/dbraw/zinc/52/52/82/557525282.db2.gz GLCNJIUVHQGSAF-RPWUZVMVSA-N 1 0 440.576 4.510 40 0 IJABRO O=C(CSCc1ccc(Br)cc1)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224807976 557653501 /nfs/dbraw/zinc/65/35/01/557653501.db2.gz CXJLFYJDBCGRKJ-UHFFFAOYSA-N 1 0 447.442 4.985 40 0 IJABRO O=C(Nc1ccc(OCC[NH+]2CCCC2)cc1)C1(c2ccccc2Cl)CCOCC1 ZINC000225576984 557745931 /nfs/dbraw/zinc/74/59/31/557745931.db2.gz KQTYTVALBKLKNY-UHFFFAOYSA-N 1 0 428.960 4.502 40 0 IJABRO CCNC(=O)C1(Cc2ccccc2-c2cccs2)CC[NH+](Cc2cnc(CC)nc2)CC1 ZINC000257241648 568684349 /nfs/dbraw/zinc/68/43/49/568684349.db2.gz HYXREQSBNGYGFE-UHFFFAOYSA-N 1 0 448.636 4.729 40 0 IJABRO Cc1cnc(Nc2cc(C)[nH+]c([C@H]3CCCN(C(=O)COc4ccccc4F)C3)c2)s1 ZINC000257253681 568690161 /nfs/dbraw/zinc/69/01/61/568690161.db2.gz JZUZGWTWBIAIOO-KRWDZBQOSA-N 1 0 440.544 4.823 40 0 IJABRO Cc1cnc(Nc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)COc4ccccc4F)C3)c2)s1 ZINC000257253682 568690468 /nfs/dbraw/zinc/69/04/68/568690468.db2.gz JZUZGWTWBIAIOO-QGZVFWFLSA-N 1 0 440.544 4.823 40 0 IJABRO COc1ccc(Nc2cc(C)[nH+]c([C@H]3CCN(C(=O)c4ccc5c(c4)OCCO5)C3)c2)cc1 ZINC000257281053 568702765 /nfs/dbraw/zinc/70/27/65/568702765.db2.gz ONKSWMLCEYMOMX-IBGZPJMESA-N 1 0 445.519 4.543 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCOC[C@H](Cc2ccc3ncccc3c2)C1 ZINC000257282435 568703418 /nfs/dbraw/zinc/70/34/18/568703418.db2.gz OTTUMDMZJZMGFB-HSZRJFAPSA-N 1 0 443.591 4.552 40 0 IJABRO Cc1nn(C)c(C)c1NC(=O)CN1CCC[C@@H](c2cc(Nc3ccc(C)cc3)cc(C)[nH+]2)C1 ZINC000257283628 568703958 /nfs/dbraw/zinc/70/39/58/568703958.db2.gz OZCLBLWRTYMLPM-OAQYLSRUSA-N 1 0 446.599 4.610 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](CCc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccc(F)cc1 ZINC000257288270 568705998 /nfs/dbraw/zinc/70/59/98/568705998.db2.gz PTOMRKJROPHPGV-QFIPXVFZSA-N 1 0 446.570 4.836 40 0 IJABRO CCN1CC[N@H+](Cc2ccc3[nH]ccc3c2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257309655 568715461 /nfs/dbraw/zinc/71/54/61/568715461.db2.gz UBVJSMDVJXCCKH-RUZDIDTESA-N 1 0 438.575 4.753 40 0 IJABRO Cc1ccc2[nH]nc(C(=O)N3CCC[C@H](c4cc(Nc5nccs5)cc(C)[nH+]4)C3)c2c1 ZINC000257321204 568720559 /nfs/dbraw/zinc/72/05/59/568720559.db2.gz WAPGGBDPXTYLAL-INIZCTEOSA-N 1 0 432.553 4.795 40 0 IJABRO CCn1cc(C[NH+]2CCC(c3cncc(Nc4ccccn4)n3)CC2)c2cc(OC)ccc21 ZINC000257335359 568726445 /nfs/dbraw/zinc/72/64/45/568726445.db2.gz YJVKTQFQFKIJIM-UHFFFAOYSA-N 1 0 442.567 4.978 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@H]([C@@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000019235959 569226266 /nfs/dbraw/zinc/22/62/66/569226266.db2.gz YREZQDQNYOVKIQ-RBBKRZOGSA-N 1 0 435.593 4.843 40 0 IJABRO Cc1cc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)cc(C)c1O ZINC000019569992 569226938 /nfs/dbraw/zinc/22/69/38/569226938.db2.gz FSKZJEKNOIJYHI-NZQKXSOJSA-N 1 0 435.593 4.849 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1 ZINC000019555090 569226996 /nfs/dbraw/zinc/22/69/96/569226996.db2.gz JWGROBAGJQJLRC-PXDATVDWSA-N 1 0 433.527 4.613 40 0 IJABRO Cc1cc(C[N@@H+]2CCC[C@@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc(C)c1O ZINC000019569983 569227094 /nfs/dbraw/zinc/22/70/94/569227094.db2.gz ANWDYKFITUTCDM-RCZVLFRGSA-N 1 0 447.554 4.926 40 0 IJABRO Cc1nc2sccn2c1C[N@@H+]1CC[C@H](c2cc(COc3cccc(Cl)c3)[nH]n2)C1 ZINC000019704364 569233254 /nfs/dbraw/zinc/23/32/54/569233254.db2.gz NGWGAQKSIINYJP-HNNXBMFYSA-N 1 0 427.961 4.649 40 0 IJABRO COc1cc(C)ccc1C[N@@H+]1CC[C@@](Cc2cc(C3CCCCC3)no2)(C(=O)N(C)C)C1 ZINC000019739229 569236538 /nfs/dbraw/zinc/23/65/38/569236538.db2.gz LFQMXPDQTYLCFV-SANMLTNESA-N 1 0 439.600 4.562 40 0 IJABRO CCn1cc(C[N@@H+]2CCC[C@H](c3ncc(C(=O)N4CCCC4)c(C)n3)C2)c2ccc(F)cc21 ZINC000019762975 569237918 /nfs/dbraw/zinc/23/79/18/569237918.db2.gz XKNDSFIABMYRCR-IBGZPJMESA-N 1 0 449.574 4.514 40 0 IJABRO COc1ccccc1NC(=O)c1cnc([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C2)nc1C ZINC000019766096 569239176 /nfs/dbraw/zinc/23/91/76/569239176.db2.gz JLDARVOCRIIFQW-GOSISDBHSA-N 1 0 436.943 4.689 40 0 IJABRO CC[C@H](NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1)c1ccc(OC)c(OC)c1 ZINC000044856775 569249247 /nfs/dbraw/zinc/24/92/47/569249247.db2.gz UTHOPGUKPIFXRX-FPOVZHCZSA-N 1 0 430.976 4.837 40 0 IJABRO CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)C[N@@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000009480012 569296672 /nfs/dbraw/zinc/29/66/72/569296672.db2.gz UBAWOGNUVBMMFA-LMKMVOKYSA-N 1 0 441.572 4.582 40 0 IJABRO O=C1[C@@H](C2CC[NH+](Cc3ccc4nccnc4c3)CC2)CCCCN1Cc1ccccc1 ZINC000019703475 569327310 /nfs/dbraw/zinc/32/73/10/569327310.db2.gz SHIYVRVNIZMBLY-XMMPIXPASA-N 1 0 428.580 4.671 40 0 IJABRO O=C1CSC2(CC[NH+](CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1 ZINC000000538363 132227633 /nfs/dbraw/zinc/22/76/33/132227633.db2.gz CFOYBMUYCBSDAL-UHFFFAOYSA-N 1 0 446.041 4.988 40 0 in-man IJABRO CC(C)(C)c1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCC(Cc3ccccc3)CC2)no1 ZINC000012481806 518997879 /nfs/dbraw/zinc/99/78/79/518997879.db2.gz PENGJVVTWGLJMS-GOTSBHOMSA-N 1 0 437.628 4.612 40 0 biogenic,in-vitro IJABRO COc1ccc(-c2[nH]c3ncccc3c2C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc1 ZINC000012144238 523073025 /nfs/dbraw/zinc/07/30/25/523073025.db2.gz KTMKRRQQOZHEBX-UHFFFAOYSA-N 1 0 429.520 4.814 40 0 IJABRO COc1ccc(OC)c(-c2csc(N(CCC[NH+](C)C)C(=O)c3ccccc3C)n2)c1 ZINC000012710421 524793385 /nfs/dbraw/zinc/79/33/85/524793385.db2.gz HXTPLROVZRROHK-UHFFFAOYSA-N 1 0 439.581 4.734 40 0 IJABRO CCCCCc1c(C)nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O ZINC000013611323 535141105 /nfs/dbraw/zinc/14/11/05/535141105.db2.gz LNAKWVOIMLUTBX-UHFFFAOYSA-N 1 0 430.596 4.723 40 0 IJABRO O=C(NCCSCc1c(F)cccc1Cl)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038853336 556625322 /nfs/dbraw/zinc/62/53/22/556625322.db2.gz MILDUQJUPZVTOR-KRWDZBQOSA-N 1 0 438.971 4.880 40 0 IJABRO COc1cccc2ccc(C[N@@H+]3CCC[C@H]([C@@H](NC(=O)C(C)(C)C)c4ccccn4)C3)nc21 ZINC000019081899 556696864 /nfs/dbraw/zinc/69/68/64/556696864.db2.gz UKJFZHIOZWBICV-GBXCKJPGSA-N 1 0 446.595 4.754 40 0 IJABRO C[NH+](C)CC(C)(C)CNC(=O)C1(Cc2cccc(-c3ccc(F)cc3)c2)CCOCC1 ZINC000257205701 556701681 /nfs/dbraw/zinc/70/16/81/556701681.db2.gz BAGHFUUSKQACGF-UHFFFAOYSA-N 1 0 426.576 4.536 40 0 IJABRO Cc1[nH]c2ccccc2c1[C@H](O)C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(Cl)c(C)cc1O2 ZINC000019125609 556703152 /nfs/dbraw/zinc/70/31/52/556703152.db2.gz WSJFAQGUISZBKH-FGZHOGPDSA-N 1 0 440.971 4.822 40 0 IJABRO CC1(C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257319114 556704227 /nfs/dbraw/zinc/70/42/27/556704227.db2.gz VQVGQACDTORZON-XMMPIXPASA-N 1 0 446.591 4.753 40 0 IJABRO C[C@@H]1CCCC[N@@H+]1CCNC(=O)C1(Cc2cccc(-c3ccc(F)cc3)c2)CCOCC1 ZINC000257229298 556708984 /nfs/dbraw/zinc/70/89/84/556708984.db2.gz FXNWDTIDERCVJW-OAQYLSRUSA-N 1 0 438.587 4.823 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](Cc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccccc1F ZINC000257265579 556713054 /nfs/dbraw/zinc/71/30/54/556713054.db2.gz LZGLTRMDKCVYIZ-NRFANRHFSA-N 1 0 432.543 4.793 40 0 IJABRO Cc1[nH]c2cc(C)ccc2c1[C@H](O)C[NH+]1CCC2(CC1)C[C@H](O)c1cc(C)c(C)cc1O2 ZINC000019219601 556714077 /nfs/dbraw/zinc/71/40/77/556714077.db2.gz IWTSXYYPRIADLF-BJKOFHAPSA-N 1 0 434.580 4.786 40 0 IJABRO Cc1cccc(C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCCC2)C3)c1 ZINC000019234415 556718548 /nfs/dbraw/zinc/71/85/48/556718548.db2.gz PNYBYOVMVHVBMY-QHCPKHFHSA-N 1 0 434.584 4.549 40 0 IJABRO COc1ccccc1C[NH+]1CCC([C@H](NC(=O)c2ccccc2C)c2ccccn2)CC1 ZINC000019236877 556721836 /nfs/dbraw/zinc/72/18/36/556721836.db2.gz YQRBOCRLDVCOFT-SANMLTNESA-N 1 0 429.564 4.782 40 0 IJABRO COc1ccc(NCc2nnc(SCC[NH+]3CCCCC3)n2-c2ccc(C)cc2)cc1 ZINC000000925390 556752629 /nfs/dbraw/zinc/75/26/29/556752629.db2.gz KMBNRTBTIZHUAM-UHFFFAOYSA-N 1 0 437.613 4.774 40 0 IJABRO Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C3CCCCC3)cc2c1 ZINC000000926765 556753353 /nfs/dbraw/zinc/75/33/53/556753353.db2.gz OJHKREQTVZDISG-UHFFFAOYSA-N 1 0 448.615 4.972 40 0 IJABRO CC(C)c1ncc(C[N@@H+]2CCC[C@@](Cc3ccccc3-c3ccccc3)(C(N)=O)C2)cn1 ZINC000019454024 556764349 /nfs/dbraw/zinc/76/43/49/556764349.db2.gz SBPCIEMDMYDHMB-MHZLTWQESA-N 1 0 428.580 4.577 40 0 IJABRO CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)C2CC[NH+](C(C)C)CC2)n1 ZINC000019525504 556782892 /nfs/dbraw/zinc/78/28/92/556782892.db2.gz IBRHGQGWARFNIF-QHCPKHFHSA-N 1 0 435.616 4.665 40 0 IJABRO Cc1cccc2cc(CN(CC[NH+]3CCCC3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c12 ZINC000001378316 556795236 /nfs/dbraw/zinc/79/52/36/556795236.db2.gz KBZUZUTXVGVLCQ-UHFFFAOYSA-N 1 0 438.959 4.620 40 0 IJABRO Cc1nc(C2CC[NH2+]CC2)ncc1-c1nc(N2CCC(C)CC2)ncc1-c1ccc(F)cc1 ZINC000019552650 556796484 /nfs/dbraw/zinc/79/64/84/556796484.db2.gz FPFXBCVFNVFHHI-UHFFFAOYSA-N 1 0 446.574 4.751 40 0 IJABRO Cc1nc(C2CC[NH2+]CC2)ncc1-c1nc(N2CCC[C@H](C)C2)ncc1-c1ccc(F)cc1 ZINC000019552656 556796506 /nfs/dbraw/zinc/79/65/06/556796506.db2.gz WWXHVNFORJXRCQ-KRWDZBQOSA-N 1 0 446.574 4.751 40 0 IJABRO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)[N@@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000002309499 556799643 /nfs/dbraw/zinc/79/96/43/556799643.db2.gz ZTWPZFHRGYWZSE-ZYXJOJAPSA-N 1 0 429.536 4.711 40 0 IJABRO Cn1cc(C[NH+]2CCC(c3ccc(-c4ccc(C(N)=O)cc4)cn3)CC2)c2cc(F)ccc21 ZINC000019688085 556842771 /nfs/dbraw/zinc/84/27/71/556842771.db2.gz HAGUTNYJLOLJLZ-UHFFFAOYSA-N 1 0 442.538 4.858 40 0 IJABRO Cc1ccc2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000008677513 556844314 /nfs/dbraw/zinc/84/43/14/556844314.db2.gz GBGNDDHCIPNWDB-UHFFFAOYSA-N 1 0 426.948 4.888 40 0 IJABRO O=C(NCCSc1ccccc1)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408826312 556866500 /nfs/dbraw/zinc/86/65/00/556866500.db2.gz GEFKRDIDSMAEBW-UHFFFAOYSA-N 1 0 445.632 4.527 40 0 IJABRO Cc1ccc(C2(C(=O)N(C)Cc3cc(N(C)C)nc([C@H]4CCCC[NH2+]4)n3)CCCCC2)cc1 ZINC000019709880 556871340 /nfs/dbraw/zinc/87/13/40/556871340.db2.gz YMQIKUHGNQRXFG-HSZRJFAPSA-N 1 0 449.643 4.526 40 0 IJABRO Cc1cccc(CNc2n[nH]c3nc([C@@H]4CCC[N@H+](Cc5ccccc5F)C4)ccc23)n1 ZINC000019742575 556886838 /nfs/dbraw/zinc/88/68/38/556886838.db2.gz UEFJHELKWRXETO-LJQANCHMSA-N 1 0 430.531 4.792 40 0 IJABRO COc1cccc(CNc2cc(CC3CC[NH+](Cc4cnc(C)s4)CC3)nc(C)n2)c1 ZINC000019758861 556902654 /nfs/dbraw/zinc/90/26/54/556902654.db2.gz LECLTOLLVSIBDN-UHFFFAOYSA-N 1 0 437.613 4.625 40 0 IJABRO CCn1c(C[N@@H+]2CC[C@@H](c3cc(C(=O)NC(C)C)c4ccccc4n3)C2)nc2ccccc21 ZINC000072352667 556925219 /nfs/dbraw/zinc/92/52/19/556925219.db2.gz LZJODAYGHOXZCG-LJQANCHMSA-N 1 0 441.579 4.732 40 0 IJABRO COc1ccc(CN2CCc3nc(C4CC[NH+](C5CCCCC5)CC4)ccc3C2=O)cc1 ZINC000072355736 556930493 /nfs/dbraw/zinc/93/04/93/556930493.db2.gz KFXWYRAPDFWFCQ-UHFFFAOYSA-N 1 0 433.596 4.801 40 0 IJABRO Cc1cccnc1CNC(=O)C1(Cc2cccc([C@@H]3CCC[N@@H+](C(C)C)C3)c2)CCOCC1 ZINC000072372271 556941849 /nfs/dbraw/zinc/94/18/49/556941849.db2.gz MHFYPHJFQWWZSC-RUZDIDTESA-N 1 0 449.639 4.634 40 0 IJABRO COc1c(C)cccc1C(=O)N1CCC[C@@H](c2cc(Nc3nc(C)cc(C)n3)cc(C)[nH+]2)C1 ZINC000072375024 556950018 /nfs/dbraw/zinc/95/00/18/556950018.db2.gz MTFQIAKBPKTEQO-HXUWFJFHSA-N 1 0 445.567 4.877 40 0 IJABRO COc1cccc(OC)c1-c1cnc(N(C)C)nc1C1CC[NH+](C[C@H]2CC=CCC2)CC1 ZINC000072376683 556955425 /nfs/dbraw/zinc/95/54/25/556955425.db2.gz ZJXJPEDFHPVPFC-IBGZPJMESA-N 1 0 436.600 4.763 40 0 IJABRO COc1cc(C[N@@H+]2CCC[C@@H](c3nnc(-c4ccc(C)s4)o3)C2)cc(OC)c1OC ZINC000072390101 556960271 /nfs/dbraw/zinc/96/02/71/556960271.db2.gz CNDRJTQTRFZJLG-MRXNPFEDSA-N 1 0 429.542 4.512 40 0 IJABRO C[C@H](CC[N@@H+]1CCC[C@H]([C@H](NC(=O)c2ccccn2)c2ccccn2)C1)c1ccccc1 ZINC000072398659 556970409 /nfs/dbraw/zinc/97/04/09/556970409.db2.gz DZKQVSMRZAQSIM-JJTGBXKASA-N 1 0 428.580 4.854 40 0 IJABRO COc1ccc(C[NH+]2CCC3(CC2)C[C@@H](CC(=O)N2CCCC2)c2ccccc2O3)cc1 ZINC000096053222 557166817 /nfs/dbraw/zinc/16/68/17/557166817.db2.gz LIMRHUFWHFKOQU-JOCHJYFZSA-N 1 0 434.580 4.609 40 0 IJABRO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013494586 557325588 /nfs/dbraw/zinc/32/55/88/557325588.db2.gz RXEAWMVMBCXAPG-OAQYLSRUSA-N 1 0 436.604 4.864 40 0 IJABRO CC(C)NC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CC[NH+](Cc2cnn(C)c2)CC1 ZINC000072345120 557377429 /nfs/dbraw/zinc/37/74/29/557377429.db2.gz NKDDGFKIOGBMHG-UHFFFAOYSA-N 1 0 448.586 4.576 40 0 IJABRO O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000222721542 557378985 /nfs/dbraw/zinc/37/89/85/557378985.db2.gz CJPRQLQHUHRSGF-UHFFFAOYSA-N 1 0 430.936 4.848 40 0 IJABRO CC[NH+](CC)CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1 ZINC000225574374 557745431 /nfs/dbraw/zinc/74/54/31/557745431.db2.gz TVTNEAGCGWDXAW-UHFFFAOYSA-N 1 0 428.548 4.623 40 0 IJABRO CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCC[N@H+](Cc4ccc(Cl)cc4)C3)cc2)CC1 ZINC000225904670 557790052 /nfs/dbraw/zinc/79/00/52/557790052.db2.gz XNTSWQYGCFPWML-IBGZPJMESA-N 1 0 440.971 4.785 40 0 IJABRO CNC(=O)c1sc2ccccc2c1[C@@H]1CC[N@H+](Cc2cnn(-c3ccc(F)cc3)c2)C1 ZINC000257214681 568671935 /nfs/dbraw/zinc/67/19/35/568671935.db2.gz CNALOBCHKJOGDZ-QGZVFWFLSA-N 1 0 434.540 4.575 40 0 IJABRO Cc1nccn1CCCC(=O)N1CCC[C@@H](c2cc(Nc3cccc(F)c3)cc(C)[nH+]2)C1 ZINC000257259393 568692751 /nfs/dbraw/zinc/69/27/51/568692751.db2.gz KYEFFLWEQFSJHC-HXUWFJFHSA-N 1 0 435.547 4.964 40 0 IJABRO Cc1cc(Nc2nccs2)cc([C@H]2CCCN(C(=O)COc3ccc(F)cc3F)C2)[nH+]1 ZINC000257262387 568694473 /nfs/dbraw/zinc/69/44/73/568694473.db2.gz LLEPNSPZASLEPE-HNNXBMFYSA-N 1 0 444.507 4.653 40 0 IJABRO COc1ccc(OCCn2cc3[nH]c(C4CC[NH+](C5CCCCC5)CC4)ccc-3c2=O)cc1 ZINC000257274525 568699591 /nfs/dbraw/zinc/69/95/91/568699591.db2.gz NLKUSFIYPFPEEN-UHFFFAOYSA-N 1 0 449.595 4.637 40 0 IJABRO Cc1nn(C)c(C)c1NC(=O)CN1CCC[C@H](c2cc(Nc3ccc(C)cc3)cc(C)[nH+]2)C1 ZINC000257283627 568703966 /nfs/dbraw/zinc/70/39/66/568703966.db2.gz OZCLBLWRTYMLPM-NRFANRHFSA-N 1 0 446.599 4.610 40 0 IJABRO Cc1cccc(C[NH+]2CCC(Cc3cccc(-c4ccncc4)c3)(C(=O)NC(C)C)CC2)n1 ZINC000257288569 568706358 /nfs/dbraw/zinc/70/63/58/568706358.db2.gz PUSMSTJVSWCSLI-UHFFFAOYSA-N 1 0 442.607 4.802 40 0 IJABRO Cc1cc(Nc2ccc(F)cn2)cc([C@@H]2CCN(C(=O)c3nccc4ccccc43)C2)[nH+]1 ZINC000257296674 568709826 /nfs/dbraw/zinc/70/98/26/568709826.db2.gz RDWACACYVKVDIN-GOSISDBHSA-N 1 0 427.483 4.846 40 0 IJABRO O=C(C[NH+]1CCC(c2ccc(Cc3ccc(C(F)(F)F)cc3)cn2)CC1)N1CCCCC1 ZINC000257299831 568711206 /nfs/dbraw/zinc/71/12/06/568711206.db2.gz RRTTURRPMALGCO-UHFFFAOYSA-N 1 0 445.529 4.883 40 0 IJABRO COc1ccc(CC(=O)N2CC[C@@H](c3cc(Nc4cccc(F)c4)cc(C)[nH+]3)C2)cc1OC ZINC000257326450 568723118 /nfs/dbraw/zinc/72/31/18/568723118.db2.gz WXGPHVBLBHILSL-LJQANCHMSA-N 1 0 449.526 4.849 40 0 IJABRO COc1cccc(C[NH+]2CCC3(CC2)c2ccccc2N(Cc2ccccc2)S3(=O)=O)c1 ZINC000306128697 568765474 /nfs/dbraw/zinc/76/54/74/568765474.db2.gz HINHNIHNKKOYTA-UHFFFAOYSA-N 1 0 448.588 4.537 40 0 IJABRO O=C(c1cnc2cc(Cl)ccc2c1O)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@H]21 ZINC000257198793 568921628 /nfs/dbraw/zinc/92/16/28/568921628.db2.gz IKNIRVYOYACPMV-QOKUDNMUSA-N 1 0 437.971 4.629 40 0 IJABRO FC(F)(F)c1cc(Nc2ncnc3c2cnn3C2CC[NH2+]CC2)cc(C(F)(F)F)c1 ZINC000228932236 569182300 /nfs/dbraw/zinc/18/23/00/569182300.db2.gz UHGLSMOFBCEPSN-UHFFFAOYSA-N 1 0 430.356 4.532 40 0 IJABRO CNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](CC[C@@H](C)c2ccccc2)C1 ZINC000019455648 569226584 /nfs/dbraw/zinc/22/65/84/569226584.db2.gz IMLRRYFTIZEGKX-SKCUWOTOSA-N 1 0 442.607 4.708 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)c1 ZINC000019565031 569227103 /nfs/dbraw/zinc/22/71/03/569227103.db2.gz BVIJHVMBGZKGKJ-PXDATVDWSA-N 1 0 433.527 4.613 40 0 IJABRO COCCNC(=O)c1sc2ncccc2c1[C@@H]1CC[N@H+](C/C(C)=C/c2ccccc2)C1 ZINC000019702139 569231842 /nfs/dbraw/zinc/23/18/42/569231842.db2.gz JLXLZPABCYCXJY-PHKMIBKXSA-N 1 0 435.593 4.565 40 0 IJABRO COCc1ccc(OC)c(C[N@@H+]2CC[C@@H](c3cc(COc4cccc(Cl)c4)[nH]n3)C2)c1 ZINC000019704373 569233324 /nfs/dbraw/zinc/23/33/24/569233324.db2.gz PMQLKCSBIXSVRG-GOSISDBHSA-N 1 0 441.959 4.787 40 0 IJABRO CC[NH+](CC)[C@@H]1C[C@H](C(C)C)O[C@H](c2ccc(NC(=O)c3cn4cccnc4n3)cc2)C1 ZINC000019711866 569235100 /nfs/dbraw/zinc/23/51/00/569235100.db2.gz KWTHYYFHJQDKMC-MZYLBHOOSA-N 1 0 435.572 4.568 40 0 IJABRO O=C1CCC[C@@H]2[C@H](C[C@@H](c3ccccc3F)[N@H+]2Cc2ccc(OCc3ccccn3)cc2)N1 ZINC000019711739 569327444 /nfs/dbraw/zinc/32/74/44/569327444.db2.gz PBFLLKHXMOLEAW-NXCFDTQHSA-N 1 0 445.538 4.784 40 0 IJABRO COc1ccc(C[C@@H]2C[C@@H]3NC(=O)CCCC[C@H]3[N@@H+]2Cc2cc3cccc(OC)c3o2)cc1 ZINC000019713906 569327773 /nfs/dbraw/zinc/32/77/73/569327773.db2.gz ZMRTXZCNHXWTTC-FGCOXFRFSA-N 1 0 448.563 4.694 40 0 IJABRO COc1ccc(-c2cc([C@H]3C[N@@H+]4CC[C@H]3C[C@@H]4COC(=O)Nc3ccccc3)n(C)n2)cc1 ZINC000008635873 291391156 /nfs/dbraw/zinc/39/11/56/291391156.db2.gz IOCMTMLZCRHJBH-WPYKKVEZSA-N 1 0 446.551 4.522 40 0 biogenic,in-vitro IJABRO Cc1nc(-c2cccs2)cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3COC(=O)NC2CCCCC2)n1 ZINC000008623509 291393156 /nfs/dbraw/zinc/39/31/56/291393156.db2.gz LBDKTHUOJNUPOW-SXLOBPIMSA-N 1 0 440.613 4.750 40 0 biogenic,in-vitro IJABRO CC[NH+](CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)NC1CCCCC1 ZINC000012705988 520594860 /nfs/dbraw/zinc/59/48/60/520594860.db2.gz HGQVVCFNWDMPTO-UHFFFAOYSA-N 1 0 440.632 4.721 40 0 IJABRO COc1ccc(-c2cccc(C[N@@H+]3CCC[C@H]([C@@H](NC(C)=O)c4nccs4)C3)c2)cc1 ZINC000012157700 523138937 /nfs/dbraw/zinc/13/89/37/523138937.db2.gz RBYHDNJXBCXYID-LADGPHEKSA-N 1 0 435.593 4.908 40 0 IJABRO O=C(c1ccc(Br)cc1)N1CCC2(CC1)CC[NH+](Cc1ccccc1)CC2 ZINC000408613583 555981163 /nfs/dbraw/zinc/98/11/63/555981163.db2.gz YLIDRWSFEDZSRE-UHFFFAOYSA-N 1 0 427.386 4.968 40 0 IJABRO CC[NH+](CC)CCOC(=O)C(OCCOc1ccccc1)(c1ccccc1)c1ccccc1 ZINC000004430117 555994875 /nfs/dbraw/zinc/99/48/75/555994875.db2.gz PCAWPUMDUUHXDV-UHFFFAOYSA-N 1 0 447.575 4.911 40 0 IJABRO O=C(NCCSCc1c(F)cccc1Cl)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000039747449 556438494 /nfs/dbraw/zinc/43/84/94/556438494.db2.gz ZJQXIFCRAVWVAW-UHFFFAOYSA-N 1 0 438.971 4.880 40 0 IJABRO CCOC(=O)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)c(C)c1 ZINC000013674145 556553609 /nfs/dbraw/zinc/55/36/09/556553609.db2.gz XNEGFOXOYAYIET-UHFFFAOYSA-N 1 0 428.532 4.982 40 0 IJABRO COc1cc(C[NH2+]C[C@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195439 556589858 /nfs/dbraw/zinc/58/98/58/556589858.db2.gz VIRNYZDJXDJZRJ-QGZVFWFLSA-N 1 0 440.765 4.959 40 0 IJABRO COc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000016195702 556590097 /nfs/dbraw/zinc/59/00/97/556590097.db2.gz XHQBQBNAKVGDBN-NRFANRHFSA-N 1 0 442.353 4.860 40 0 IJABRO COc1cc(C[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016576465 556616462 /nfs/dbraw/zinc/61/64/62/556616462.db2.gz VLVMLXDMJUIQOL-LLVKDONJSA-N 1 0 449.172 4.814 40 0 IJABRO CC1CC[NH+](C[C@]2(C)COc3c(Br)cc(Br)cc3C2=O)CC1 ZINC000016609172 556617323 /nfs/dbraw/zinc/61/73/23/556617323.db2.gz DUKBVCZXYXQIDA-QGZVFWFLSA-N 1 0 431.168 4.525 40 0 IJABRO COc1cccc(-c2ccc3c(c2)O[C@H]2C[N@H+](CCCc4ccccc4)C[C@H]2N(C)C3=O)c1 ZINC000514290206 556626087 /nfs/dbraw/zinc/62/60/87/556626087.db2.gz VTANEDZDTSWHJX-VPUSJEBWSA-N 1 0 442.559 4.512 40 0 biogenic,in-vitro IJABRO CCOc1cc(CNCCC[NH2+]C)cc(Br)c1OCc1ccccc1Cl ZINC000016688659 556626690 /nfs/dbraw/zinc/62/66/90/556626690.db2.gz JBWPRCBQPYIJFB-UHFFFAOYSA-N 1 0 441.797 4.779 40 0 IJABRO C[NH+](C)CCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 ZINC000016768354 556640042 /nfs/dbraw/zinc/64/00/42/556640042.db2.gz YKYDDXQTEBQSEF-UHFFFAOYSA-N 1 0 436.357 4.824 40 0 IJABRO CCOC(=O)c1c(NC(=O)[C@H]2CCC[N@H+](Cc3ccc(F)cc3)C2)sc2c1CCCC2 ZINC000044787078 556667618 /nfs/dbraw/zinc/66/76/18/556667618.db2.gz JOECXCRWQUUTGX-KRWDZBQOSA-N 1 0 444.572 4.793 40 0 IJABRO CC(C)(C)C(=O)N[C@H](C[C@H]1CCCC[N@@H+]1Cc1ccc2c(c1)OCCO2)c1ccccn1 ZINC000019081734 556696410 /nfs/dbraw/zinc/69/64/10/556696410.db2.gz WKRLUOBMVGYSDK-IFMALSPDSA-N 1 0 437.584 4.501 40 0 IJABRO c1cnc(Oc2cccc(C[N@H+]3CCOC[C@H](Cc4cncc5ccccc54)C3)c2)nc1 ZINC000257313074 556703508 /nfs/dbraw/zinc/70/35/08/556703508.db2.gz UQXXRWHOLGVZQG-OAQYLSRUSA-N 1 0 426.520 4.508 40 0 IJABRO CC1(C(=O)N2CC[C@H](Cc3ccc4ncccc4c3)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257324902 556704917 /nfs/dbraw/zinc/70/49/17/556704917.db2.gz WQRPSKCNFMVVBS-XMMPIXPASA-N 1 0 427.592 4.928 40 0 IJABRO Cc1ccc(C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCCC2)C3)cc1 ZINC000019135406 556705800 /nfs/dbraw/zinc/70/58/00/556705800.db2.gz WNSKIRZZVVQTRJ-QHCPKHFHSA-N 1 0 434.584 4.549 40 0 IJABRO Cc1ccccc1-c1cccc(CC2(C(=O)N(C)C)CC[NH+](Cc3ccncc3)CC2)c1 ZINC000257244737 556710689 /nfs/dbraw/zinc/71/06/89/556710689.db2.gz IMPFQVDSZGITIR-UHFFFAOYSA-N 1 0 427.592 4.970 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC[C@@H](c2nccnc2Oc2ccccc2)C1 ZINC000257252536 556711603 /nfs/dbraw/zinc/71/16/03/556711603.db2.gz JVDFVLXNANAQPG-JOCHJYFZSA-N 1 0 442.563 4.885 40 0 IJABRO Cc1ccc([C@]2(O)CC[C@H]3C[N@H+](Cc4ccc(OCc5cccc(F)c5)cc4)C[C@H]32)nc1 ZINC000019216006 556711877 /nfs/dbraw/zinc/71/18/77/556711877.db2.gz WPAACODGCLVNHE-RWUBSVTLSA-N 1 0 432.539 4.838 40 0 IJABRO CC(=O)N1CCC[C@@H]([NH2+]Cc2ccc(OCc3ccccn3)cc2)[C@@H]1c1ccc(C)s1 ZINC000019217329 556712457 /nfs/dbraw/zinc/71/24/57/556712457.db2.gz ADFMJUTVRMAXRD-ILBGXUMGSA-N 1 0 435.593 4.872 40 0 IJABRO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CC[N@@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000002215571 556759578 /nfs/dbraw/zinc/75/95/78/556759578.db2.gz FNXDNSGHGPRESQ-LMKMVOKYSA-N 1 0 441.572 4.582 40 0 IJABRO COc1cccc(C[N@@H+]2CC[C@@](Cc3ccccc3-c3cccnc3)(C(=O)NC(C)C)C2)c1 ZINC000019449542 556760446 /nfs/dbraw/zinc/76/04/46/556760446.db2.gz AOHUGMJVHLGTQE-NDEPHWFRSA-N 1 0 443.591 4.717 40 0 IJABRO CCn1ncc(Cl)c1C(=O)NC1CC[NH+](C[C@H](c2ccccc2)C2CCCC2)CC1 ZINC000019523993 556781350 /nfs/dbraw/zinc/78/13/50/556781350.db2.gz WJQVDBSMRQFBNJ-OAQYLSRUSA-N 1 0 429.008 4.725 40 0 IJABRO COc1ccc2[nH]c(C[NH+]3CCC([C@@H](NC(=O)C(C)(C)C)c4ccccn4)CC3)c(C)c2c1 ZINC000019565462 556806157 /nfs/dbraw/zinc/80/61/57/556806157.db2.gz YXWHROGIGQBZAV-RUZDIDTESA-N 1 0 448.611 4.996 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078321 556828488 /nfs/dbraw/zinc/82/84/88/556828488.db2.gz IOEBGJOFAKKETG-UHFFFAOYSA-N 1 0 436.625 4.686 40 0 IJABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=O)NC3CCCCC3)cc2c1 ZINC000008772698 556846135 /nfs/dbraw/zinc/84/61/35/556846135.db2.gz CWZHTOZIXFJCPJ-UHFFFAOYSA-N 1 0 426.605 4.689 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000008772704 556846215 /nfs/dbraw/zinc/84/62/15/556846215.db2.gz VOONJVZBLGYBBG-UHFFFAOYSA-N 1 0 436.556 4.633 40 0 IJABRO Cc1nc(C2CC[NH+](Cc3ccccc3)CC2)nc2c1CCC(=O)N2Cc1cccc(F)c1 ZINC000019703791 556862580 /nfs/dbraw/zinc/86/25/80/556862580.db2.gz VREXCLWQVYUAIF-UHFFFAOYSA-N 1 0 444.554 4.783 40 0 IJABRO Cc1cc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc(C)c1O ZINC000072330510 556906294 /nfs/dbraw/zinc/90/62/94/556906294.db2.gz ANWDYKFITUTCDM-DHLKQENFSA-N 1 0 447.554 4.926 40 0 IJABRO C[NH+]1CCC(C(=O)N2CCC[C@@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)CC1 ZINC000072350391 556920674 /nfs/dbraw/zinc/92/06/74/556920674.db2.gz FGZGHHXBBANYJO-LJQANCHMSA-N 1 0 431.502 4.815 40 0 IJABRO Cc1cc(-c2cnc(N)nc2)cc([C@H]2CCC[N@H+](Cc3ccc4c(c3)CC(C)(C)O4)C2)n1 ZINC000072353749 556927901 /nfs/dbraw/zinc/92/79/01/556927901.db2.gz URBWSSYCZGMNDI-IBGZPJMESA-N 1 0 429.568 4.522 40 0 IJABRO CC(=O)N1CCC([N@@H+]2CCC[C@H]2c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000072358199 556931852 /nfs/dbraw/zinc/93/18/52/556931852.db2.gz UZQONRZTLUXDFI-QHCPKHFHSA-N 1 0 431.502 4.839 40 0 IJABRO CCn1cc(C[N@@H+]2CC[C@@H](c3cc(CCOc4cccc(C(F)(F)F)c4)n[nH]3)C2)c(C)n1 ZINC000072371598 556939935 /nfs/dbraw/zinc/93/99/35/556939935.db2.gz PZTPFGUUIPTLNK-QGZVFWFLSA-N 1 0 447.505 4.564 40 0 IJABRO Cc1cc(Nc2ncccc2C)cc([C@H]2CCCN(C(=O)c3ccc4c(c3)OCCO4)C2)[nH+]1 ZINC000072374874 556949428 /nfs/dbraw/zinc/94/94/28/556949428.db2.gz QZCIHMARJHJRHC-FQEVSTJZSA-N 1 0 444.535 4.628 40 0 IJABRO COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2cc(Nc3ccccn3)cc(C)[nH+]2)C1 ZINC000072374977 556949665 /nfs/dbraw/zinc/94/96/65/556949665.db2.gz OUEPVPCQXXLSFR-FQEVSTJZSA-N 1 0 446.551 4.631 40 0 IJABRO Cc1cc(Nc2ccccn2)cc([C@H]2CCCN(C(=O)CCN(C)c3ccccc3F)C2)[nH+]1 ZINC000072375072 556950598 /nfs/dbraw/zinc/95/05/98/556950598.db2.gz FWGMVUQVBMJFJA-FQEVSTJZSA-N 1 0 447.558 4.900 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c43)C2)c(OC)c1 ZINC000072390212 556960180 /nfs/dbraw/zinc/96/01/80/556960180.db2.gz VTBOTERQOSZLLX-HNNXBMFYSA-N 1 0 435.446 4.947 40 0 IJABRO COc1ccc(C2(C[NH+]3CCC(NC(=O)c4sc(C)nc4C)CC3)CCCCC2)cc1 ZINC000072393597 556964825 /nfs/dbraw/zinc/96/48/25/556964825.db2.gz YNBFKPOODIURJQ-UHFFFAOYSA-N 1 0 441.641 4.865 40 0 IJABRO CCOC(=O)C1(Cc2cc(-c3ccccc3)no2)CC[NH+](Cc2cccc(OC)c2)CC1 ZINC000072393979 556965444 /nfs/dbraw/zinc/96/54/44/556965444.db2.gz JUFGPSRLSROZMC-UHFFFAOYSA-N 1 0 434.536 4.738 40 0 IJABRO C[C@@H]1Cc2cc(C[NH+]3CCC([C@@H](NC(=O)C(C)(C)C)c4nccs4)CC3)ccc2O1 ZINC000072394608 556966193 /nfs/dbraw/zinc/96/61/93/556966193.db2.gz IRPZFFYNTSWKPJ-IIBYNOLFSA-N 1 0 427.614 4.582 40 0 IJABRO Cc1nonc1CN(C)C(=O)c1sc2ccccc2c1[C@H]1CC[C@H](C[NH+](C)C)CC1 ZINC000257342641 557008196 /nfs/dbraw/zinc/00/81/96/557008196.db2.gz ZPNMZJZQLWQCJC-QAQDUYKDSA-N 1 0 426.586 4.700 40 0 IJABRO COc1cccc(C[NH2+]Cc2ccc(-c3nn(C)cc3-c3ccncc3C)cc2)c1OC ZINC000585165393 557126795 /nfs/dbraw/zinc/12/67/95/557126795.db2.gz ZUHAHMUBABIGFX-UHFFFAOYSA-N 1 0 428.536 4.765 40 0 IJABRO CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CC[NH+](C[C@@H](C)c2ccccc2)CC1 ZINC000585166498 557128379 /nfs/dbraw/zinc/12/83/79/557128379.db2.gz SEUBUGIXRJMATM-JOCHJYFZSA-N 1 0 427.592 4.923 40 0 IJABRO COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(Cc4ccco4)C[C@@H]32)cc1OC ZINC000585173566 557136163 /nfs/dbraw/zinc/13/61/63/557136163.db2.gz FYKRAYSYDGUODG-UBFVSLLYSA-N 1 0 432.564 4.787 40 0 IJABRO CCN1CC[N@H+](Cc2cccc3[nH]ccc32)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000585183627 557139365 /nfs/dbraw/zinc/13/93/65/557139365.db2.gz REZDYXKONQJCIF-DEOSSOPVSA-N 1 0 438.575 4.753 40 0 IJABRO CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCCCC3)cc2)c1 ZINC000005944659 557144572 /nfs/dbraw/zinc/14/45/72/557144572.db2.gz JWZUPHAQYYILPG-UHFFFAOYSA-N 1 0 425.598 4.834 40 0 IJABRO CC[NH+](CC)CCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1 ZINC000096037829 557165468 /nfs/dbraw/zinc/16/54/68/557165468.db2.gz MMPDBTZZXKQQNY-UHFFFAOYSA-N 1 0 436.487 4.751 40 0 IJABRO COc1ccc(C[NH+]2CCC3(CC2)C[C@@H](CC(=O)NC2CCC2)c2ccccc2O3)cc1 ZINC000096053392 557166744 /nfs/dbraw/zinc/16/67/44/557166744.db2.gz BOZZERJYSNTJLY-OAQYLSRUSA-N 1 0 434.580 4.655 40 0 IJABRO Cc1cccc(C[N@H+](CCc2c[nH]c3ccccc23)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)c1 ZINC000585260807 557193511 /nfs/dbraw/zinc/19/35/11/557193511.db2.gz QQLQDDYVKWSJTR-JWQCQUIFSA-N 1 0 449.595 4.501 40 0 IJABRO Cc1ccccc1C[N@H+](CCc1c[nH]c2ccccc12)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O ZINC000585260804 557193634 /nfs/dbraw/zinc/19/36/34/557193634.db2.gz COKVGQURDJBOFX-JWQCQUIFSA-N 1 0 449.595 4.501 40 0 IJABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)cc2)C1 ZINC000219242157 557232810 /nfs/dbraw/zinc/23/28/10/557232810.db2.gz AVCVIMFBXBPEEZ-QGZVFWFLSA-N 1 0 438.959 4.894 40 0 IJABRO CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038855433 557249509 /nfs/dbraw/zinc/24/95/09/557249509.db2.gz DEEQJZBFFZPVSN-HKUYNNGSSA-N 1 0 427.976 4.719 40 0 IJABRO O=C(NCc1nc(-c2ccccc2Cl)no1)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000222596093 557358104 /nfs/dbraw/zinc/35/81/04/557358104.db2.gz QBDGQFKTBUTSBA-MRXNPFEDSA-N 1 0 445.350 4.572 40 0 IJABRO CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCC[N@H+](Cc2cccc3ncccc23)C1 ZINC000072344828 557376937 /nfs/dbraw/zinc/37/69/37/557376937.db2.gz MJKUNXBLIMOEJH-QFIPXVFZSA-N 1 0 439.563 4.610 40 0 IJABRO Cn1ccc2cc(NC(=O)C3(Cc4cccc([C@@H]5CCC[N@H+](C)C5)c4)CCOCC3)ccc21 ZINC000072372231 557388345 /nfs/dbraw/zinc/38/83/45/557388345.db2.gz LCHFHCIIBUTRBN-XMMPIXPASA-N 1 0 445.607 4.966 40 0 IJABRO Cc1ccccc1CCNC(=O)C1(Cc2cccc([C@@H]3CCC[N@@H+](C)C3)c2)CCOCC1 ZINC000072372273 557388453 /nfs/dbraw/zinc/38/84/53/557388453.db2.gz UUWOBQIFUXWRNU-AREMUKBSSA-N 1 0 434.624 4.502 40 0 IJABRO O=C1C[C@@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1ccccc1Sc1ccccc1 ZINC000014671964 557449166 /nfs/dbraw/zinc/44/91/66/557449166.db2.gz XCWXYYRCULNXPQ-JOCHJYFZSA-N 1 0 441.556 4.783 40 0 IJABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 ZINC000223241973 557450459 /nfs/dbraw/zinc/45/04/59/557450459.db2.gz HUCHHLDHFVIKRF-FCHUYYIVSA-N 1 0 441.000 4.919 40 0 IJABRO Cc1c(Cl)cccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)o1 ZINC000223286305 557456063 /nfs/dbraw/zinc/45/60/63/557456063.db2.gz COBRVDSBZQBLTI-VXKWHMMOSA-N 1 0 441.000 4.838 40 0 IJABRO C[C@H](Oc1ccc(Br)cc1)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000224526085 557616639 /nfs/dbraw/zinc/61/66/39/557616639.db2.gz JTZKHRRBAMBKBF-KRWDZBQOSA-N 1 0 431.374 4.519 40 0 IJABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CCN(Cc2ccc(Cl)cc2F)CC1 ZINC000224641161 557634970 /nfs/dbraw/zinc/63/49/70/557634970.db2.gz JGAMAMCDQBCTKZ-UHFFFAOYSA-N 1 0 443.994 4.603 40 0 IJABRO O=C(Nc1nnc(SCc2ccccc2)s1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000224723038 557644062 /nfs/dbraw/zinc/64/40/62/557644062.db2.gz LMTSILZYPLOMDJ-UHFFFAOYSA-N 1 0 442.585 4.820 40 0 IJABRO CC(C)n1c(=O)sc2cc(NC(=O)C3CC[NH+](Cc4ccccc4F)CC3)ccc21 ZINC000225166528 557695018 /nfs/dbraw/zinc/69/50/18/557695018.db2.gz KWNKQUVMYNISDJ-UHFFFAOYSA-N 1 0 427.545 4.634 40 0 IJABRO O=C(Nc1ccc(OCC[NH+]2CCCCCC2)cc1)C1(c2ccc(F)cc2)CCOCC1 ZINC000225574285 557745427 /nfs/dbraw/zinc/74/54/27/557745427.db2.gz ZNANTQOHMZLHJY-UHFFFAOYSA-N 1 0 440.559 4.767 40 0 IJABRO COCC(=O)N1CCC2(C[N@H+](Cc3ccc(Cl)cc3Cl)C[C@H]2c2ccccc2)CC1 ZINC000257201252 568665644 /nfs/dbraw/zinc/66/56/44/568665644.db2.gz AGWXKOKYZXWTCX-NRFANRHFSA-N 1 0 447.406 4.848 40 0 IJABRO Cc1nc2cc([C@@H]3CCC[N@@H+]3C[C@@H]3CC=CCC3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000257217282 568673151 /nfs/dbraw/zinc/67/31/51/568673151.db2.gz CYJFUOMKNFMOTI-BWKNWUBXSA-N 1 0 449.643 4.831 40 0 IJABRO Cc1nc([C@@H]2CC[N@H+](Cc3ccccc3Cl)C2)nc(C)c1CC(=O)NC1CCCCC1 ZINC000257237996 568682803 /nfs/dbraw/zinc/68/28/03/568682803.db2.gz HJDCXMBMEYTHTI-HXUWFJFHSA-N 1 0 441.019 4.728 40 0 IJABRO Cc1noc2nc(C)cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCCC[C@H]5[NH2+][C@@H]4Cc3ccccc3)c12 ZINC000257243172 568685295 /nfs/dbraw/zinc/68/52/95/568685295.db2.gz IFTDUBMAHYZVOO-FZXMMJFKSA-N 1 0 444.579 4.586 40 0 IJABRO c1ccc2ncc(C[C@@H]3COCC[N@@H+](Cc4ccccc4OCc4cccnc4)C3)cc2c1 ZINC000257247779 568687278 /nfs/dbraw/zinc/68/72/78/568687278.db2.gz JALVGRXCLHCDBB-DEOSSOPVSA-N 1 0 439.559 4.900 40 0 IJABRO CNc1ncccc1C[NH+]1CCC2(CC1)CO[C@@H]1c3cccc(OC)c3OC(C)(C)[C@H]1C2 ZINC000257267523 568696418 /nfs/dbraw/zinc/69/64/18/568696418.db2.gz MHQIIIMMDUVVQM-RBBKRZOGSA-N 1 0 437.584 4.663 40 0 IJABRO Cc1nc([C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)nc(C)c1CC(=O)N1CCCCC1 ZINC000257299518 568711006 /nfs/dbraw/zinc/71/10/06/568711006.db2.gz RQKJDEASXLDVJG-OAQYLSRUSA-N 1 0 441.019 4.681 40 0 IJABRO CCOc1cc2c(cc1C[NH+]1CCC(c3cncc(Nc4ccccn4)n3)CC1)O[C@@H](C)C2 ZINC000257300014 568711403 /nfs/dbraw/zinc/71/14/03/568711403.db2.gz RSOFPWVQMQOAQL-SFHVURJKSA-N 1 0 445.567 4.717 40 0 IJABRO Cc1nc([C@@H]2CC[N@H+](Cc3ccc(F)cc3)C2)nc(C)c1CC(=O)Nc1ccccc1F ZINC000257315057 568717656 /nfs/dbraw/zinc/71/76/56/568717656.db2.gz UZSUORCLWOWFRP-LJQANCHMSA-N 1 0 436.506 4.542 40 0 IJABRO CC1(C)CC(CC(=O)N2CCO[C@@H](c3cccc(Cc4ccccc4)n3)C2)CC(C)(C)[NH2+]1 ZINC000257324519 568721864 /nfs/dbraw/zinc/72/18/64/568721864.db2.gz WPBGTGRGRIGCBE-XMMPIXPASA-N 1 0 435.612 4.519 40 0 IJABRO Cc1ccc(OCC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1C ZINC000028295306 568864453 /nfs/dbraw/zinc/86/44/53/568864453.db2.gz PIKMDPJDGCIQNC-MHZLTWQESA-N 1 0 444.619 4.840 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@](Cc3cc(-c4ccccc4)no3)(C(=O)N(C)C)C2)cc1 ZINC000057775183 568909205 /nfs/dbraw/zinc/90/92/05/568909205.db2.gz QJSXPVFTHKDHME-HHHXNRCGSA-N 1 0 447.579 4.653 40 0 IJABRO CSc1ccc([C@@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000016993794 569169750 /nfs/dbraw/zinc/16/97/50/569169750.db2.gz NLDNRVNLXRHVIU-VWLOTQADSA-N 1 0 449.620 4.849 40 0 IJABRO Cc1ccc(Cl)cc1N1CCN(C(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)CC1 ZINC000009063322 569219783 /nfs/dbraw/zinc/21/97/83/569219783.db2.gz FIUMIZJVZWAYHO-UHFFFAOYSA-N 1 0 446.422 4.863 40 0 IJABRO CC(C)CNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009063411 569219948 /nfs/dbraw/zinc/21/99/48/569219948.db2.gz FTUOLHILCXLMSK-UHFFFAOYSA-N 1 0 427.976 4.577 40 0 IJABRO O=C(NCCc1ccccc1)c1ccccc1NC(=O)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000010369212 569224071 /nfs/dbraw/zinc/22/40/71/569224071.db2.gz JWKBDHVHFPHYKD-UHFFFAOYSA-N 1 0 441.575 4.897 40 0 IJABRO CC(C)(C)c1n[nH]cc1C[N@@H+]1CCC[C@@H]([C@@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 ZINC000019083495 569226111 /nfs/dbraw/zinc/22/61/11/569226111.db2.gz VYSXRRGDFPSZTF-AUSIDOKSSA-N 1 0 449.574 4.625 40 0 IJABRO Cc1nc([C@@H]2CCC[N@H+](Cc3ccc4c(c3)CC(C)(C)O4)C2)ncc1C(=O)N1CCCCC1 ZINC000019763351 569238012 /nfs/dbraw/zinc/23/80/12/569238012.db2.gz ZAGZVZIJUGTULT-OAQYLSRUSA-N 1 0 448.611 4.504 40 0 IJABRO Cc1nc(C2CC[NH+](Cc3cccc4cccnc43)CC2)ncc1C(=O)Nc1ccccc1 ZINC000019764177 569238343 /nfs/dbraw/zinc/23/83/43/569238343.db2.gz YSGWZMWKHUEPEN-UHFFFAOYSA-N 1 0 437.547 4.965 40 0 IJABRO Cc1ccccc1C[NH+]1CCC(c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)CC1 ZINC000019766571 569239479 /nfs/dbraw/zinc/23/94/79/569239479.db2.gz HZVVDPWGAGNGAS-UHFFFAOYSA-N 1 0 432.543 4.542 40 0 IJABRO COCCN1CC=CC[C@H](C2CC[NH+](Cc3ccc(-c4ccccc4OC)cc3)CC2)C1=O ZINC000019698455 569326908 /nfs/dbraw/zinc/32/69/08/569326908.db2.gz NWQYKQJNVGMKHA-AREMUKBSSA-N 1 0 448.607 4.625 40 0 IJABRO Cc1nc(C2CC[NH+](CCCc3ccccc3)CC2)ncc1C(=O)NCc1ccc(F)cc1 ZINC000019753124 569328424 /nfs/dbraw/zinc/32/84/24/569328424.db2.gz GNXBQJKNMFJPBJ-UHFFFAOYSA-N 1 0 446.570 4.666 40 0 IJABRO CC(=O)N1CCC([NH2+]C[C@@H]2C=C(C)[C@H](Cc3nc4cc(C)ccc4[nH]3)C[C@H]2C(C)C)CC1 ZINC000072320852 291387017 /nfs/dbraw/zinc/38/70/17/291387017.db2.gz YNNAGCDCGSQFBW-FIXSFTCYSA-N 1 0 436.644 4.869 40 0 biogenic,in-vitro IJABRO CC[NH+](CC)CCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000012711414 520595923 /nfs/dbraw/zinc/59/59/23/520595923.db2.gz MWDVGWAHCPYNCD-UHFFFAOYSA-N 1 0 438.547 4.742 40 0 IJABRO CCOc1c(Cl)cc(Cl)cc1C[NH2+]CCCSc1nnnn1-c1ccccc1 ZINC000022109116 520599419 /nfs/dbraw/zinc/59/94/19/520599419.db2.gz ZLUQUQFWVMJAOU-UHFFFAOYSA-N 1 0 438.384 4.640 40 0 IJABRO COc1ccc([C@@H](c2c3ccccc3n(O)c2-c2ccccc2)[NH+]2CCN(C)CC2)cc1 ZINC000022870940 525211709 /nfs/dbraw/zinc/21/17/09/525211709.db2.gz BBAJRFXAJHAPJE-SANMLTNESA-N 1 0 427.548 4.891 40 0 IJABRO CCOC(C(=O)N(C)CC[N@H+](C)CCc1ccccc1)(c1ccccc1)c1ccccc1 ZINC000001698104 555709899 /nfs/dbraw/zinc/70/98/99/555709899.db2.gz NQIZDFMZAXUZCZ-UHFFFAOYSA-N 1 0 430.592 4.600 40 0 in-man IJABRO O=C(OCCOCC[NH+]1CCCCC1)[C@@H]1c2ccccc2Sc2ccc(Cl)cc21 ZINC000002036504 555728222 /nfs/dbraw/zinc/72/82/22/555728222.db2.gz UVAZILGFVKGXCS-JOCHJYFZSA-N 1 0 431.985 4.982 40 0 IJABRO CC(=O)Nc1ccc(C(=O)Nc2ccc3c(ccc(/C=C\c4ccc(N)cc4)[n+]3C)c2)cc1 ZINC000004522607 555999269 /nfs/dbraw/zinc/99/92/69/555999269.db2.gz YBADFSSGOPYXTD-UHFFFAOYSA-O 1 0 437.523 4.628 40 0 IJABRO Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(C[NH+]2CCC2)C1 ZINC000063308092 556049170 /nfs/dbraw/zinc/04/91/70/556049170.db2.gz AECDBHGVIIRMOI-UHFFFAOYSA-N 1 0 439.563 4.916 40 0 in-vitro IJABRO C=C1[NH+]=C(SC)N[C@@H](c2ccc(OCc3ccccc3)c(OCC)c2)C1C(=O)OCC ZINC000408729807 556162660 /nfs/dbraw/zinc/16/26/60/556162660.db2.gz DFRIUPKKCZPTBS-QFIPXVFZSA-N 1 0 440.565 4.865 40 0 IJABRO CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039761995 556436567 /nfs/dbraw/zinc/43/65/67/556436567.db2.gz PWXSMGWXBSHONG-QGZVFWFLSA-N 1 0 427.976 4.719 40 0 IJABRO CCOc1ccc([C@H](C)NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)cc1OCC ZINC000039743922 556438091 /nfs/dbraw/zinc/43/80/91/556438091.db2.gz PUDSKQYRKABDQK-SFHVURJKSA-N 1 0 428.548 4.713 40 0 IJABRO CCOc1ccc([C@@H](C)NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)cc1OCC ZINC000039743920 556438154 /nfs/dbraw/zinc/43/81/54/556438154.db2.gz PUDSKQYRKABDQK-GOSISDBHSA-N 1 0 428.548 4.713 40 0 IJABRO O=C(NCCSCc1c(F)cccc1Cl)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000039757538 556441255 /nfs/dbraw/zinc/44/12/55/556441255.db2.gz HLAAWVSLYWMXLM-UHFFFAOYSA-N 1 0 438.971 4.880 40 0 IJABRO CCOc1ccc([C@H](CNC(=O)c2cc(-c3ccc(OC)cc3)on2)[NH+]2CCCCC2)cc1 ZINC000028296090 556451358 /nfs/dbraw/zinc/45/13/58/556451358.db2.gz FVZRRTYUWXBIHA-DEOSSOPVSA-N 1 0 449.551 4.706 40 0 IJABRO COc1cc(C[NH2+]C[C@@H]2CCCO2)cc(Br)c1OCc1ccccc1Cl ZINC000016195758 556590085 /nfs/dbraw/zinc/59/00/85/556590085.db2.gz VVJXDHFPJXOTOL-INIZCTEOSA-N 1 0 440.765 4.959 40 0 IJABRO CCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000016687984 556625609 /nfs/dbraw/zinc/62/56/09/556625609.db2.gz ADXGCOIWJSWMJE-UHFFFAOYSA-N 1 0 426.326 4.692 40 0 IJABRO COC(=O)c1c(NC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)sc2c1CCCC2 ZINC000038857900 556626049 /nfs/dbraw/zinc/62/60/49/556626049.db2.gz ZHHZBSARJPISAO-MRXNPFEDSA-N 1 0 447.000 4.918 40 0 IJABRO Cc1ccc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCCC2)C3)cc1 ZINC000019135402 556705826 /nfs/dbraw/zinc/70/58/26/556705826.db2.gz WNSKIRZZVVQTRJ-HSZRJFAPSA-N 1 0 434.584 4.549 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCOC[C@@H](Cc2cccc3occc32)C1 ZINC000257343583 556712953 /nfs/dbraw/zinc/71/29/53/556712953.db2.gz ZTOPOWQVQOKFCY-NRFANRHFSA-N 1 0 432.564 4.750 40 0 IJABRO Cc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c(C)c1 ZINC000000885100 556736327 /nfs/dbraw/zinc/73/63/27/556736327.db2.gz CAEVQWPNYBIROX-UHFFFAOYSA-N 1 0 436.625 4.522 40 0 IJABRO O[C@@H](C[NH+]1CCC2(CC1)C[C@@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)CCC2 ZINC000019376347 556752191 /nfs/dbraw/zinc/75/21/91/556752191.db2.gz IXOPVFKDFGNEIV-FTJBHMTQSA-N 1 0 429.560 4.713 40 0 IJABRO C[C@@H](C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@H+](CC1CCCCC1)C2)c1ccccc1 ZINC000019459246 556766779 /nfs/dbraw/zinc/76/67/79/556766779.db2.gz CZQAOFSERGHJRE-DVECYGJZSA-N 1 0 448.611 4.588 40 0 IJABRO CCOc1cc(C[N@@H+]2CC[C@H](c3cc4nc(CC)cc(C(F)(F)F)n4n3)C2)ccc1OC ZINC000019522418 556779658 /nfs/dbraw/zinc/77/96/58/556779658.db2.gz QZKBBFPVPLEEMK-INIZCTEOSA-N 1 0 448.489 4.707 40 0 IJABRO Cc1nc(C2CC[NH2+]CC2)ncc1-c1nc(N2CCCCCC2)ncc1-c1ccc(F)cc1 ZINC000019552667 556796468 /nfs/dbraw/zinc/79/64/68/556796468.db2.gz NYCAHWHLKLKVRY-UHFFFAOYSA-N 1 0 446.574 4.896 40 0 IJABRO COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000019568943 556809212 /nfs/dbraw/zinc/80/92/12/556809212.db2.gz XJPMIMWIIYHBCB-NBGIEHNGSA-N 1 0 433.527 4.613 40 0 IJABRO Cc1ccc(C2(C(=O)N(C)Cc3cc(N(C)C)nc([C@@H]4CCCC[NH2+]4)n3)CCCCC2)cc1 ZINC000019709879 556871455 /nfs/dbraw/zinc/87/14/55/556871455.db2.gz YMQIKUHGNQRXFG-QHCPKHFHSA-N 1 0 449.643 4.526 40 0 IJABRO O=C(N[C@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2ccc(F)c(F)c2)C1)c1cccs1 ZINC000072330417 556905533 /nfs/dbraw/zinc/90/55/33/556905533.db2.gz BDSNDCCWSDDRFK-JTSKRJEESA-N 1 0 427.520 4.805 40 0 IJABRO O=C(CCc1ccccc1)N[C@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2ccccc2F)C1 ZINC000072330547 556906291 /nfs/dbraw/zinc/90/62/91/556906291.db2.gz WIKNMOMOZXXNER-HOFKKMOUSA-N 1 0 431.555 4.923 40 0 IJABRO COc1cc(C)c(C[N@@H+]2CCC[C@@H](c3cc(C(F)(F)F)n4nc(C)cc4n3)C2)cc1OC ZINC000072340885 556912931 /nfs/dbraw/zinc/91/29/31/556912931.db2.gz HKJMJZCUUAACDS-MRXNPFEDSA-N 1 0 448.489 4.762 40 0 IJABRO CCc1ncc(C[NH+]2CCC(c3cc(C(F)(F)F)n4nc(C(C)(C)C)cc4n3)CC2)cn1 ZINC000072341090 556913453 /nfs/dbraw/zinc/91/34/53/556913453.db2.gz KFHNKOIKMQHEAN-UHFFFAOYSA-N 1 0 446.521 4.778 40 0 IJABRO Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCC[N@H+](Cc3ccc4nccnc4c3)C2)n1 ZINC000072346151 556917534 /nfs/dbraw/zinc/91/75/34/556917534.db2.gz WYGYFVQYZPMYJL-SFHVURJKSA-N 1 0 430.943 4.702 40 0 IJABRO CNC(=O)c1sc2ccccc2c1[C@H]1CC[N@H+](Cc2cn(C)c3cc(OC)ccc23)C1 ZINC000072352283 556923702 /nfs/dbraw/zinc/92/37/02/556923702.db2.gz DUZRUHRMIIGUGH-INIZCTEOSA-N 1 0 433.577 4.751 40 0 IJABRO CCn1c(C[N@@H+]2CC[C@H](c3cc(C(=O)NC(C)C)c4ccccc4n3)C2)nc2ccccc21 ZINC000072352666 556925183 /nfs/dbraw/zinc/92/51/83/556925183.db2.gz LZJODAYGHOXZCG-IBGZPJMESA-N 1 0 441.579 4.732 40 0 IJABRO CNC(=O)c1sc2ccccc2c1C[C@H]1CCCC[N@@H+]1Cc1cnn2c1nc(C)cc2C ZINC000072370487 556935098 /nfs/dbraw/zinc/93/50/98/556935098.db2.gz RYWDFDXXXCXPTG-LJQANCHMSA-N 1 0 447.608 4.518 40 0 IJABRO CCn1cc(C[N@@H+]2CC[C@H](c3cc(CCOc4cccc(C(F)(F)F)c4)n[nH]3)C2)c(C)n1 ZINC000072371597 556939702 /nfs/dbraw/zinc/93/97/02/556939702.db2.gz PZTPFGUUIPTLNK-KRWDZBQOSA-N 1 0 447.505 4.564 40 0 IJABRO CC(=O)Nc1ccc(C[NH+]2CCC([C@H]3CCCCN(CCc4ccccc4)C3=O)CC2)cc1 ZINC000072372034 556941665 /nfs/dbraw/zinc/94/16/65/556941665.db2.gz BGWWDXRHYWIBED-HHHXNRCGSA-N 1 0 447.623 4.728 40 0 IJABRO Cc1cccc(C[N@@H+]2CCC[C@@H](c3ccc4c(NCc5cccc(C)n5)n[nH]c4n3)C2)c1 ZINC000072374474 556948147 /nfs/dbraw/zinc/94/81/47/556948147.db2.gz RDVNDHTWTGNUGP-OAQYLSRUSA-N 1 0 426.568 4.961 40 0 IJABRO Cc1cc(Nc2ncccc2C)cc([C@H]2CCCN(C(=O)Cn3cnc4ccccc43)C2)[nH+]1 ZINC000072374946 556949762 /nfs/dbraw/zinc/94/97/62/556949762.db2.gz XORRPFSTXYGZLC-FQEVSTJZSA-N 1 0 440.551 4.593 40 0 IJABRO CCc1nnc(Nc2cccc(C3CC[NH+](Cc4ccc(NC(C)=O)cc4)CC3)n2)s1 ZINC000072376163 556954232 /nfs/dbraw/zinc/95/42/32/556954232.db2.gz XXGXTQHEZRWLOF-UHFFFAOYSA-N 1 0 436.585 4.577 40 0 IJABRO CN(C)c1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCC[N@@H+]2Cc2cccnc2)n1 ZINC000072376859 556955516 /nfs/dbraw/zinc/95/55/16/556955516.db2.gz FRHXENJTUWQKPX-FQEVSTJZSA-N 1 0 427.474 4.961 40 0 IJABRO O=C(Cc1cc(F)cc(F)c1)N1CCC[C@@]2(CCC[N@H+]2Cc2cc(F)ccc2F)CC1 ZINC000585100411 557034067 /nfs/dbraw/zinc/03/40/67/557034067.db2.gz RGVFQYUHCKFYKK-XMMPIXPASA-N 1 0 434.477 4.833 40 0 IJABRO O=C(CC1CCOCC1)NC1CC2(C1)CC[NH+](Cc1ccc(F)c(C(F)(F)F)c1)CC2 ZINC000585102663 557036800 /nfs/dbraw/zinc/03/68/00/557036800.db2.gz AHCKSFZQMGQFHV-UHFFFAOYSA-N 1 0 442.497 4.522 40 0 IJABRO [NH2+]=C(Nc1cccc(Cl)c1)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1 ZINC000020555653 557121867 /nfs/dbraw/zinc/12/18/67/557121867.db2.gz YPWOBYLYPHRCHA-UHFFFAOYSA-N 1 0 442.957 4.784 40 0 IJABRO CCNC(=O)C1(Cc2ccccc2-c2ccncc2)CC[NH+](Cc2ccc(OC)cc2)CC1 ZINC000585166182 557128949 /nfs/dbraw/zinc/12/89/49/557128949.db2.gz NFJBYGNZEXEYPV-UHFFFAOYSA-N 1 0 443.591 4.718 40 0 IJABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 ZINC000008831738 557175323 /nfs/dbraw/zinc/17/53/23/557175323.db2.gz PDWVARAKBPQGHP-UHFFFAOYSA-N 1 0 444.604 4.622 40 0 IJABRO O=C1C[C@H](c2ccccc2)[C@@H]2[C@@H](CCC[C@@H]2[NH2+]Cc2ccccn2)N1Cc1ccccc1 ZINC000585261782 557196735 /nfs/dbraw/zinc/19/67/35/557196735.db2.gz LNJZPXCSRNPCGM-ASUDMDKOSA-N 1 0 425.576 4.925 40 0 IJABRO O=C(NCc1nc(-c2ccc(Cl)cc2)no1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000219410728 557243498 /nfs/dbraw/zinc/24/34/98/557243498.db2.gz GVNWWCUNDGFSOV-UHFFFAOYSA-N 1 0 445.350 4.572 40 0 IJABRO CC(C)Oc1ccc(C[NH2+][C@@H](c2cc(=O)n3nc(-c4ccccn4)cc3[nH]2)C(C)C)cc1 ZINC000100744464 557275301 /nfs/dbraw/zinc/27/53/01/557275301.db2.gz WFGLONACUPIZEB-RUZDIDTESA-N 1 0 431.540 4.771 40 0 IJABRO CCNC(=O)C1(Cc2ccccc2-c2ccncc2)CC[NH+](Cc2cccc(OC)c2)CC1 ZINC000072345014 557376915 /nfs/dbraw/zinc/37/69/15/557376915.db2.gz NMZXUUZXDZETHC-UHFFFAOYSA-N 1 0 443.591 4.718 40 0 IJABRO COc1ccc(OCCc2cc([C@H]3CC[N@H+](Cc4cccc5ncccc45)C3)[nH]n2)cc1 ZINC000072371722 557388372 /nfs/dbraw/zinc/38/83/72/557388372.db2.gz KKJRBQRPXWFIFX-FQEVSTJZSA-N 1 0 428.536 4.578 40 0 IJABRO COc1cccc(C[NH+]2CCC([C@@H]3CC=CCN(Cc4ccccc4)C3=O)CC2)c1OC ZINC000072371057 557388773 /nfs/dbraw/zinc/38/87/73/557388773.db2.gz VYBGQUMDQCKAGL-DEOSSOPVSA-N 1 0 434.580 4.521 40 0 IJABRO COc1cc(CN(Cc2ccc(C)o2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc(OC)c1OC ZINC000013992741 557400845 /nfs/dbraw/zinc/40/08/45/557400845.db2.gz ZWPMITOGGZTVND-UHFFFAOYSA-N 1 0 430.589 4.925 40 0 IJABRO COc1ccc(C)cc1C[N@@H+]1CCC[C@@H]([C@@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000014001507 557417652 /nfs/dbraw/zinc/41/76/52/557417652.db2.gz LOIOGLKPSFDZTF-NFBKMPQASA-N 1 0 435.593 4.843 40 0 IJABRO Cc1c(C)n(-c2ccccc2)c(C)c1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC[NH+](C)C ZINC000223249329 557451039 /nfs/dbraw/zinc/45/10/39/557451039.db2.gz BGUMADHSIPJESK-LOSJGSFVSA-N 1 0 447.652 4.722 40 0 IJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1C1CCCCC1 ZINC000223264351 557452622 /nfs/dbraw/zinc/45/26/22/557452622.db2.gz KOPDWSQQYCYKRW-GOTSBHOMSA-N 1 0 425.646 4.539 40 0 IJABRO Cc1ccc(Cl)cc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)o1 ZINC000223287571 557456074 /nfs/dbraw/zinc/45/60/74/557456074.db2.gz NLZCSNGGIMALJO-VXKWHMMOSA-N 1 0 441.000 4.838 40 0 IJABRO O=C(CSCc1ccc(Br)cc1)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224592512 557628433 /nfs/dbraw/zinc/62/84/33/557628433.db2.gz BORVDTHZASTYCQ-UHFFFAOYSA-N 1 0 433.415 4.595 40 0 IJABRO Cc1ccc2[nH+]c(C)cc(NCCNC(=S)Nc3nccc(-c4cccs4)n3)c2c1 ZINC000225220689 557701788 /nfs/dbraw/zinc/70/17/88/557701788.db2.gz GNFWJDPLCNSBLB-UHFFFAOYSA-N 1 0 434.594 4.769 40 0 IJABRO COc1cccc(OC)c1C(=O)N1CCC[C@H](c2cc(Nc3nccs3)cc(C)[nH+]2)C1 ZINC000257224141 568676189 /nfs/dbraw/zinc/67/61/89/568676189.db2.gz FAMDFZNQNOIRNZ-INIZCTEOSA-N 1 0 438.553 4.627 40 0 IJABRO Cc1noc2nc(C)cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCCC[C@H]5[NH2+][C@H]4Cc3ccccc3)c12 ZINC000257243173 568685199 /nfs/dbraw/zinc/68/51/99/568685199.db2.gz IFTDUBMAHYZVOO-XJYXAJQWSA-N 1 0 444.579 4.586 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](CC3CCCCC3)C2)nc(C)c1CC(=O)NC1CCCCC1 ZINC000257243764 568685517 /nfs/dbraw/zinc/68/55/17/568685517.db2.gz IILQKWNHJXYZPD-QFIPXVFZSA-N 1 0 426.649 4.845 40 0 IJABRO Cc1cc(Nc2ccc(F)cn2)cc([C@H]2CCN(C(=O)c3nccc4ccccc43)C2)[nH+]1 ZINC000257296675 568709873 /nfs/dbraw/zinc/70/98/73/568709873.db2.gz RDWACACYVKVDIN-SFHVURJKSA-N 1 0 427.483 4.846 40 0 IJABRO C[N@@H+]1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1ccc3ccccc3n1)[C@@H]2Cc1ccccc1 ZINC000257300671 568711714 /nfs/dbraw/zinc/71/17/14/568711714.db2.gz RVGLJKUJIIDQBI-YTZVEHKTSA-N 1 0 425.576 4.933 40 0 IJABRO Cc1nn(C)cc1CN1CCO[C@@H](c2cc(Cc3cccc(C(F)(F)F)c3)cc(C)n2)C1 ZINC000257303067 568712389 /nfs/dbraw/zinc/71/23/89/568712389.db2.gz SFQUIEYDQMTDPY-HSZRJFAPSA-N 1 0 444.501 4.615 40 0 IJABRO CC(=O)N[C@@]1(C)C[C@H](c2ccccc2OCC[NH+]2CCCCC2)O[C@@H]2C[C@H](C)CC[C@H]21 ZINC000257302393 568712437 /nfs/dbraw/zinc/71/24/37/568712437.db2.gz SCTKRHARVMAYQH-KYTSLKOPSA-N 1 0 428.617 4.712 40 0 IJABRO CCc1cccc2c(CN3CCO[C@@H](c4c5ccccc5sc4C(N)=O)C3)cn(C)c21 ZINC000257310781 568715626 /nfs/dbraw/zinc/71/56/26/568715626.db2.gz UGNSHVJRHWHMKV-HXUWFJFHSA-N 1 0 433.577 4.628 40 0 IJABRO COc1ccc(CC(=O)N2CC[C@@H](c3cc(Nc4ccc(F)cc4)cc(C)[nH+]3)C2)cc1OC ZINC000257323041 568721267 /nfs/dbraw/zinc/72/12/67/568721267.db2.gz WINDNSGFUFZCTA-LJQANCHMSA-N 1 0 449.526 4.849 40 0 IJABRO Cc1nc2c(n1C(C)C)CN(C(=O)c1ccoc1)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306131487 568766676 /nfs/dbraw/zinc/76/66/76/568766676.db2.gz KGCNZYFLCDQSMN-UHFFFAOYSA-N 1 0 432.568 4.555 40 0 IJABRO CCOc1ccc(-c2cs/c(=N\c3ccccc3)n2N2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000016740008 569160772 /nfs/dbraw/zinc/16/07/72/569160772.db2.gz RSUAVJQZVPNGRI-RWEWTDSWSA-N 1 0 436.625 4.946 40 0 IJABRO C[C@H](CC[N@@H+]1CCC[C@H]([C@@H](NC(=O)c2ccccn2)c2ccccn2)C1)c1ccccc1 ZINC000248212654 569207540 /nfs/dbraw/zinc/20/75/40/569207540.db2.gz DZKQVSMRZAQSIM-VIICAESSSA-N 1 0 428.580 4.854 40 0 IJABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)CC2)cc1 ZINC000009063137 569219787 /nfs/dbraw/zinc/21/97/87/569219787.db2.gz YOEKGZJLODELDW-UHFFFAOYSA-N 1 0 433.596 4.908 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1 ZINC000019555093 569227059 /nfs/dbraw/zinc/22/70/59/569227059.db2.gz JWGROBAGJQJLRC-SQJMNOBHSA-N 1 0 433.527 4.613 40 0 IJABRO CCc1nccn1CC(=O)Nc1ccc([C@@H]2C[C@H]([NH+](CC)CC)C[C@H](C(C)C)O2)cc1 ZINC000019711885 569235104 /nfs/dbraw/zinc/23/51/04/569235104.db2.gz ZSLUPNWWFMOGBI-ZLNRFVROSA-N 1 0 426.605 4.671 40 0 IJABRO Cc1nc2c(C)cccn2c1C[N@@H+]1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1F ZINC000019713833 569235780 /nfs/dbraw/zinc/23/57/80/569235780.db2.gz RQILGIJBBXJCNB-PKTZIBPZSA-N 1 0 434.559 4.636 40 0 IJABRO COc1cc(C)ccc1C[NH+]1CCC(c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)CC1 ZINC000019763943 569238205 /nfs/dbraw/zinc/23/82/05/569238205.db2.gz HVOMADBTONFHMK-UHFFFAOYSA-N 1 0 448.542 4.873 40 0 IJABRO CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CC[NH+](CCCc2ccccc2)CC1 ZINC000019700102 569327106 /nfs/dbraw/zinc/32/71/06/569327106.db2.gz KYSVQKGWLNDCDW-UHFFFAOYSA-N 1 0 427.592 4.752 40 0 IJABRO Cc1ccc(NC(=O)CN2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c(C)c1 ZINC000009071642 569500079 /nfs/dbraw/zinc/50/00/79/569500079.db2.gz YKHFCUZURFMQTP-UHFFFAOYSA-N 1 0 433.474 4.611 40 0 IJABRO COCCCn1c(C)cc(C(=O)CN2C(C)=[NH+][C@@H](Cc3c[nH]c4ccccc34)[C@H]2C)c1C ZINC000070503706 569545062 /nfs/dbraw/zinc/54/50/62/569545062.db2.gz FPJRAOJSVAYQHH-CLOONOSVSA-N 1 0 434.584 4.539 40 0 IJABRO COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+]4CCC(O)CC4)C=C3C)o2)cc1 ZINC000030883227 291391319 /nfs/dbraw/zinc/39/13/19/291391319.db2.gz LAHUNLSQGHLDDJ-HFMPRLQTSA-N 1 0 439.600 4.599 40 0 biogenic,in-vitro IJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]2C[C@@H]([NH2+]C(C)C)C[C@@H](c3ccc(F)cc3)N12 ZINC000012603041 523807699 /nfs/dbraw/zinc/80/76/99/523807699.db2.gz XZHYNTRQAADRHP-IMNFJDCFSA-N 1 0 435.543 4.650 40 0 biogenic,in-vitro IJABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3ccc(Cl)cc3)cc2c1 ZINC000012706588 524057753 /nfs/dbraw/zinc/05/77/53/524057753.db2.gz HUDWIIMENOVKTI-UHFFFAOYSA-N 1 0 440.975 4.730 40 0 IJABRO Fc1ccccc1COc1cccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1 ZINC000022108932 526412414 /nfs/dbraw/zinc/41/24/14/526412414.db2.gz PIEXEBSNTHZQHY-UHFFFAOYSA-N 1 0 449.555 4.652 40 0 IJABRO COc1ccc2c(c[n+]3c(c2Cc2ccccc2)-c2cc4c(cc2CC3)OCO4)c1OC ZINC000001578257 555703940 /nfs/dbraw/zinc/70/39/40/555703940.db2.gz RHYJSWUEYGGRFX-UHFFFAOYSA-N 1 0 426.492 4.687 40 0 IJABRO CCOc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCCCC3)cc2)cc1Cl ZINC000005949364 556070499 /nfs/dbraw/zinc/07/04/99/556070499.db2.gz IWUXEKITJLIISF-UHFFFAOYSA-N 1 0 431.989 4.851 40 0 IJABRO COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000006288761 556083886 /nfs/dbraw/zinc/08/38/86/556083886.db2.gz HOZYMWHGIWKXBE-UHFFFAOYSA-N 1 0 438.380 4.725 40 0 IJABRO C[C@H](Oc1ccc(Br)cc1)C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000010281067 556329530 /nfs/dbraw/zinc/32/95/30/556329530.db2.gz BAXAJWJORXJVJP-KRWDZBQOSA-N 1 0 431.374 4.519 40 0 IJABRO CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039766171 556436952 /nfs/dbraw/zinc/43/69/52/556436952.db2.gz DLFUYEQVCMVRHG-QGZVFWFLSA-N 1 0 427.976 4.719 40 0 IJABRO Cc1ccccc1C[NH+]1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000039753234 556438664 /nfs/dbraw/zinc/43/86/64/556438664.db2.gz ZZFDFQLCLDPMKM-UHFFFAOYSA-N 1 0 445.529 4.575 40 0 IJABRO CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039754984 556438983 /nfs/dbraw/zinc/43/89/83/556438983.db2.gz QPASJVXSTMPLGP-UHFFFAOYSA-N 1 0 427.976 4.719 40 0 IJABRO CCOc1ccc(CNC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)cc1OCC ZINC000039757564 556441382 /nfs/dbraw/zinc/44/13/82/556441382.db2.gz WBRLRIJWXFEGOL-UHFFFAOYSA-N 1 0 430.976 4.666 40 0 IJABRO O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038854943 556625371 /nfs/dbraw/zinc/62/53/71/556625371.db2.gz CGNQGFRXTBVDBZ-JOCHJYFZSA-N 1 0 445.538 4.606 40 0 IJABRO CC(C)CNC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038855055 556625647 /nfs/dbraw/zinc/62/56/47/556625647.db2.gz COLQUEFURQWWHC-IBGZPJMESA-N 1 0 427.976 4.577 40 0 IJABRO CC(C)CNC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038855052 556625668 /nfs/dbraw/zinc/62/56/68/556625668.db2.gz COLQUEFURQWWHC-LJQANCHMSA-N 1 0 427.976 4.577 40 0 IJABRO COc1ccc2c(c1)[C@@H](NC(=O)C1CC[NH+](Cc3cccc(Cl)c3)CC1)CC(C)(C)O2 ZINC000044855525 556671965 /nfs/dbraw/zinc/67/19/65/556671965.db2.gz SCDSWCFZADTBPW-QFIPXVFZSA-N 1 0 442.987 4.979 40 0 IJABRO O=C(C1CCCCC1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCCC1)C2 ZINC000019014689 556691783 /nfs/dbraw/zinc/69/17/83/556691783.db2.gz HBXKFOJACRACFF-QFIPXVFZSA-N 1 0 426.605 4.507 40 0 IJABRO COc1ccc(-c2cccc(C[NH+]3CCC([C@H](NC(C)=O)c4ccccn4)CC3)c2)cc1 ZINC000019020573 556693560 /nfs/dbraw/zinc/69/35/60/556693560.db2.gz OGTBHVGRZZFYOF-MHZLTWQESA-N 1 0 429.564 4.847 40 0 IJABRO COc1ccc2nc(C[N@@H+]3CCC[C@@H]([C@@H](NC(=O)C(C)(C)C)c4ccccn4)C3)ccc2c1 ZINC000019081891 556696699 /nfs/dbraw/zinc/69/66/99/556696699.db2.gz GJFHNYWRROEXLQ-CJFMBICVSA-N 1 0 446.595 4.754 40 0 IJABRO OCCOc1cccc(C[NH+]2CCC3(CC2)Oc2ccc(Cl)cc2[C@H]2OCCC[C@@H]23)c1 ZINC000257209371 556702320 /nfs/dbraw/zinc/70/23/20/556702320.db2.gz BQCUKISRWYDIJB-LADGPHEKSA-N 1 0 443.971 4.606 40 0 IJABRO COc1cc(C)ccc1C[N@@H+]1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1ccncc1C ZINC000019134024 556705397 /nfs/dbraw/zinc/70/53/97/556705397.db2.gz APVCZCYVCQMBSH-HSZRJFAPSA-N 1 0 431.584 4.957 40 0 IJABRO c1cnc(Oc2cccc(C[N@H+]3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)c2)nc1 ZINC000257225971 556708536 /nfs/dbraw/zinc/70/85/36/556708536.db2.gz FIQBKIVNGBQBPO-QFIPXVFZSA-N 1 0 426.520 4.508 40 0 IJABRO Cc1[nH]c2cc(C)ccc2c1[C@H](O)C[NH+]1CCC2(CC1)C[C@H](O)c1cc(Cl)ccc1O2 ZINC000019219612 556713996 /nfs/dbraw/zinc/71/39/96/556713996.db2.gz YJFWRHJPFLVMIQ-FCHUYYIVSA-N 1 0 440.971 4.822 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)c3ccccc3C)c3ccccn3)C2)c1 ZINC000019236829 556721492 /nfs/dbraw/zinc/72/14/92/556721492.db2.gz FMJMGKYZQJTKMJ-BKMJKUGQSA-N 1 0 429.564 4.782 40 0 IJABRO COc1ccc(C[NH+]2CCC([C@H](NC(=O)c3ccccc3C)c3ccccn3)CC2)c(F)c1 ZINC000019236865 556721906 /nfs/dbraw/zinc/72/19/06/556721906.db2.gz YKJALMIXNAZPRP-SANMLTNESA-N 1 0 447.554 4.921 40 0 IJABRO Cn1cc(C[N@@H+]2CCC[C@@H](c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)C2)cn1 ZINC000019290681 556730851 /nfs/dbraw/zinc/73/08/51/556730851.db2.gz JKCGCQOAZZXAIV-OAHLLOKOSA-N 1 0 446.502 4.590 40 0 IJABRO O[C@H](C[NH+]1CCC2(CC1)C[C@H](O)c1cc(F)ccc1O2)c1ccc(-c2ccccc2)cc1 ZINC000019374119 556750668 /nfs/dbraw/zinc/75/06/68/556750668.db2.gz IBBIIRIHQGVBQY-LOSJGSFVSA-N 1 0 433.523 4.877 40 0 IJABRO COc1ccc(F)c(C[NH+]2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)c1 ZINC000019450319 556761251 /nfs/dbraw/zinc/76/12/51/556761251.db2.gz CWTGFBNXKLBBBH-UHFFFAOYSA-N 1 0 435.547 4.886 40 0 IJABRO CNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](C[C@@H](C)c2ccccc2)C1 ZINC000019456097 556765650 /nfs/dbraw/zinc/76/56/50/556765650.db2.gz ZUUYYBLBKRDYCG-DFHRPNOPSA-N 1 0 427.592 4.923 40 0 IJABRO C[C@H](C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@H+](CC1CCCCC1)C2)c1ccccc1 ZINC000019459248 556766880 /nfs/dbraw/zinc/76/68/80/556766880.db2.gz CZQAOFSERGHJRE-CYFREDJKSA-N 1 0 448.611 4.588 40 0 IJABRO Cc1cc(C)c(NC(=O)C[NH+]2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c(C)c1 ZINC000001380595 556796678 /nfs/dbraw/zinc/79/66/78/556796678.db2.gz KMKGDPVCNRCSDU-UHFFFAOYSA-N 1 0 445.489 4.651 40 0 IJABRO O=C(C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1)N(C1CCCCC1)C1CCCCC1 ZINC000001380811 556796906 /nfs/dbraw/zinc/79/69/06/556796906.db2.gz DDESCXKAEHYYNY-UHFFFAOYSA-N 1 0 441.595 4.701 40 0 IJABRO COc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@H](O)c3ccc(-c4ccccc4)cc3)CC1)O2 ZINC000019562208 556803631 /nfs/dbraw/zinc/80/36/31/556803631.db2.gz ODLRKUYNODALKM-UIOOFZCWSA-N 1 0 445.559 4.746 40 0 IJABRO CNC(=O)c1ccc(-c2cc(C)nc([C@@H]3CCC[N@@H+]3Cc3cn(C)c4ccccc34)c2)cn1 ZINC000019690924 556846948 /nfs/dbraw/zinc/84/69/48/556846948.db2.gz LUJRBXYPZNCZAE-SANMLTNESA-N 1 0 439.563 4.640 40 0 IJABRO COc1ccc2c(c1)N[C@]1(COC3(C1)CC[NH+](Cc1ccc(C)s1)CC3)c1cccn1-2 ZINC000072327212 556903597 /nfs/dbraw/zinc/90/35/97/556903597.db2.gz AFLMLYHICJSJNX-RUZDIDTESA-N 1 0 435.593 4.932 40 0 IJABRO COc1cc(C[NH+]2CCC(Cc3ccccc3-c3ccccc3)(C(N)=O)CC2)cc(OC)c1 ZINC000072345108 556916567 /nfs/dbraw/zinc/91/65/67/556916567.db2.gz GMVZKZNYOQFTFO-UHFFFAOYSA-N 1 0 444.575 4.681 40 0 IJABRO COc1c(C)cccc1C(=O)N1CCC[C@H](c2cc(Nc3nc(C)cc(C)n3)cc(C)[nH+]2)C1 ZINC000072375023 556950020 /nfs/dbraw/zinc/95/00/20/556950020.db2.gz MTFQIAKBPKTEQO-FQEVSTJZSA-N 1 0 445.567 4.877 40 0 IJABRO COc1ccc(C(C)(C)C(=O)N2CCC[C@@H](c3cc(Nc4cnccn4)cc(C)[nH+]3)C2)cc1 ZINC000072375069 556950516 /nfs/dbraw/zinc/95/05/16/556950516.db2.gz GQJYERDRKZYTFP-LJQANCHMSA-N 1 0 445.567 4.616 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cccc(Nc4cccc(C)n4)n3)C2)cc1CO ZINC000072376106 556953866 /nfs/dbraw/zinc/95/38/66/556953866.db2.gz HZVABLYHAAVFTC-OAQYLSRUSA-N 1 0 432.568 4.799 40 0 IJABRO CCOC(=O)C1(Cc2cc(-c3ccccc3C)no2)CC[NH+](Cc2ccc(O)cc2)CC1 ZINC000072393955 556964995 /nfs/dbraw/zinc/96/49/95/556964995.db2.gz UWNPWXNUAJVEAZ-UHFFFAOYSA-N 1 0 434.536 4.744 40 0 IJABRO C/C(=C\c1ccccc1)C[N@@H+]1CCC[C@H]([C@H](NC(=O)c2ccccn2)c2ccccn2)C1 ZINC000072398654 556970404 /nfs/dbraw/zinc/97/04/04/556970404.db2.gz RVMWWVHTKRNJOS-HFSBSBEISA-N 1 0 426.564 4.763 40 0 IJABRO CNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](C[NH2+]Cc2cccnc2N(C)C)CC1 ZINC000257262355 556989559 /nfs/dbraw/zinc/98/95/59/556989559.db2.gz LLCARWOLICPJRZ-IYARVYRRSA-N 1 0 436.625 4.786 40 0 IJABRO O=C(NCCSCc1ccccc1)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000409184227 556990677 /nfs/dbraw/zinc/99/06/77/556990677.db2.gz FWZKKFKNPIROIQ-UHFFFAOYSA-N 1 0 445.632 4.672 40 0 IJABRO Cc1nc([C@@H]2CCC[N@H+](CCc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccccc1F ZINC000585166176 557128958 /nfs/dbraw/zinc/12/89/58/557128958.db2.gz KXDOBQKBOIPUNN-JOCHJYFZSA-N 1 0 446.570 4.836 40 0 IJABRO COc1cc(C[NH2+]C2CCCCCCC2)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108333 557177967 /nfs/dbraw/zinc/17/79/67/557177967.db2.gz FYSVUXQZRIJNBP-UHFFFAOYSA-N 1 0 435.572 4.761 40 0 IJABRO C[NH+](C)[C@@H]1CCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc43)s2)C1 ZINC000096154670 557178756 /nfs/dbraw/zinc/17/87/56/557178756.db2.gz HCMUDZJCTCKVET-QGZVFWFLSA-N 1 0 436.512 4.534 40 0 IJABRO Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC[C@H](c2cc(Nc3ncccc3C)cc(C)[nH+]2)C1 ZINC000585292081 557230356 /nfs/dbraw/zinc/23/03/56/557230356.db2.gz JQSVISHHNWNVJD-ZJVMWOEPSA-N 1 0 444.583 4.607 40 0 IJABRO Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC[C@H](c2cc(Nc3cccc(C)n3)cc(C)[nH+]2)C1 ZINC000585292426 557230721 /nfs/dbraw/zinc/23/07/21/557230721.db2.gz MCUFIRXPVUOERD-VIOKTNGOSA-N 1 0 444.583 4.607 40 0 IJABRO Cc1ccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4ccccc4Cl)CC3)n2)cc1 ZINC000219411043 557243599 /nfs/dbraw/zinc/24/35/99/557243599.db2.gz NQCOXQCEWTYXHA-UHFFFAOYSA-N 1 0 438.959 4.569 40 0 IJABRO CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@@H](C)[NH+]3CCCC3)CC2)n1 ZINC000100739097 557273677 /nfs/dbraw/zinc/27/36/77/557273677.db2.gz MNLIKWHFIYKJCQ-SJBKTWHCSA-N 1 0 435.616 4.536 40 0 IJABRO C[C@H](O)C[NH2+]CCNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000023469501 557314665 /nfs/dbraw/zinc/31/46/65/557314665.db2.gz DHPYLJQZFQXWFE-INIZCTEOSA-N 1 0 433.379 4.786 40 0 IJABRO CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CC[NH+](Cc2ccc(C)c(C)c2)CC1 ZINC000072345161 557377417 /nfs/dbraw/zinc/37/74/17/557377417.db2.gz ASSCYYAMRIFEDU-UHFFFAOYSA-N 1 0 427.592 4.936 40 0 IJABRO Cc1cccc(CNC(=O)C2(Cc3cccc([C@H]4CCC[N@@H+](C)C4)c3)CCOCC2)c1C ZINC000072372276 557388408 /nfs/dbraw/zinc/38/84/08/557388408.db2.gz WJYAUZUKBWMVGR-SANMLTNESA-N 1 0 434.624 4.768 40 0 IJABRO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1nc2ccccc2s1 ZINC000019636978 557503081 /nfs/dbraw/zinc/50/30/81/557503081.db2.gz FSKCGCIUWHNLDW-UHFFFAOYSA-N 1 0 442.588 4.642 40 0 IJABRO CC(C)CSc1nnc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1 ZINC000225796556 557778526 /nfs/dbraw/zinc/77/85/26/557778526.db2.gz QBSXALNHHYOUCG-UHFFFAOYSA-N 1 0 425.023 4.790 40 0 IJABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(Br)cc1 ZINC000017097869 568624230 /nfs/dbraw/zinc/62/42/30/568624230.db2.gz UUGGKDWNAAKATA-UHFFFAOYSA-N 1 0 432.387 4.562 40 0 IJABRO Cc1oc2c(c1C(=O)N1CCC(c3cc(Nc4ncccn4)cc(C)[nH+]3)CC1)CCCC2 ZINC000257211407 568670316 /nfs/dbraw/zinc/67/03/16/568670316.db2.gz BYTPVLJNTPCXOO-UHFFFAOYSA-N 1 0 431.540 4.724 40 0 IJABRO C[C@]12C[C@@H]3[NH2+][C@H]1CCC[C@H]2N(C(=O)c1cc(-c2ccccc2F)n[nH]1)[C@@H]3Cc1ccccc1 ZINC000257235294 568681570 /nfs/dbraw/zinc/68/15/70/568681570.db2.gz GXFOHJLLAREJGM-OPTOMFAQSA-N 1 0 444.554 4.572 40 0 IJABRO CN(CC(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(F)c2)o1)Cc1ccc(F)cc1 ZINC000257238134 568683136 /nfs/dbraw/zinc/68/31/36/568683136.db2.gz HJTFUNLBXIHVMM-QHCPKHFHSA-N 1 0 439.506 4.729 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](CCc3ccccc3)C2)nc(C)c1CC(=O)NC1CCCCC1 ZINC000257247626 568687159 /nfs/dbraw/zinc/68/71/59/568687159.db2.gz IZVGZIAYWGBROX-QHCPKHFHSA-N 1 0 434.628 4.507 40 0 IJABRO CC(C)C(=O)N1CCCC[C@@H]1c1nnc(C2CC[NH+](Cc3ccnc4ccccc34)CC2)o1 ZINC000257309257 568715066 /nfs/dbraw/zinc/71/50/66/568715066.db2.gz UAGFTJPFIXCVTQ-HSZRJFAPSA-N 1 0 447.583 4.707 40 0 IJABRO CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4OCCC[NH+](C)C)OCC[C@@]31C2 ZINC000257309632 568715491 /nfs/dbraw/zinc/71/54/91/568715491.db2.gz UBSVZQIAWWNCBN-OCVZBXGKSA-N 1 0 442.644 4.672 40 0 IJABRO CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2cccc(C(F)(F)F)c2)[NH2+]1 ZINC000257323248 568721407 /nfs/dbraw/zinc/72/14/07/568721407.db2.gz WJIMZEJGXXIKMX-NEWSRXKRSA-N 1 0 436.522 4.758 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cc(Nc4nccs4)cc(C)n3)C2)cc1CO ZINC000257323330 568721520 /nfs/dbraw/zinc/72/15/20/568721520.db2.gz WJSFLGLHUGIOFO-LJQANCHMSA-N 1 0 438.597 4.861 40 0 IJABRO O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000261828153 568735904 /nfs/dbraw/zinc/73/59/04/568735904.db2.gz BDVFQIOWTQUFQE-LAOBSVPGSA-N 1 0 426.491 4.734 40 0 IJABRO Cc1cc(OC[C@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(C)c1Cl ZINC000026780722 568739240 /nfs/dbraw/zinc/73/92/40/568739240.db2.gz NOMMCXMTZNAAHY-LJQANCHMSA-N 1 0 442.909 4.538 40 0 IJABRO O=C1N(Cc2ccccc2)CCC[C@@]12C[N@H+](CCc1ccccc1)C[C@@H]2c1nccs1 ZINC000306137956 568770149 /nfs/dbraw/zinc/77/01/49/568770149.db2.gz RLBAMKILNFNPMV-BVAGGSTKSA-N 1 0 431.605 4.594 40 0 IJABRO Cc1ccsc1C[N@@H+]1C[C@@H](c2nccs2)[C@]2(CCN(Cc3cccs3)C2=O)C1 ZINC000306139018 568771068 /nfs/dbraw/zinc/77/10/68/568771068.db2.gz SNFONVYIHNNJMH-UWJYYQICSA-N 1 0 429.636 4.593 40 0 IJABRO O=C(c1cnc2cc(Cl)ccc2c1O)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@@H]21 ZINC000257198792 568921726 /nfs/dbraw/zinc/92/17/26/568921726.db2.gz IKNIRVYOYACPMV-MBKAAHDRSA-N 1 0 437.971 4.629 40 0 IJABRO CCCC[C@@H](CC)CNC(=O)C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1 ZINC000004063112 568926088 /nfs/dbraw/zinc/92/60/88/568926088.db2.gz HDWMZLOXEHLERX-AAVWJAMMSA-N 1 0 430.633 4.696 40 0 IJABRO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000245228679 568978877 /nfs/dbraw/zinc/97/88/77/568978877.db2.gz CBPUGUZUVRCAPA-HWHRFOGPSA-N 1 0 442.566 4.666 40 0 IJABRO FC(F)(F)c1ccc(C(F)(F)F)c(Nc2ncnc3c2cnn3C2CC[NH2+]CC2)c1 ZINC000228935430 569182315 /nfs/dbraw/zinc/18/23/15/569182315.db2.gz KSZJWZRYRXKMRZ-UHFFFAOYSA-N 1 0 430.356 4.532 40 0 IJABRO CCCCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009062694 569219593 /nfs/dbraw/zinc/21/95/93/569219593.db2.gz BSFZVXWLNVRJNO-UHFFFAOYSA-N 1 0 427.976 4.721 40 0 IJABRO CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063224 569219797 /nfs/dbraw/zinc/21/97/97/569219797.db2.gz BVLFBUXVRNRDNR-QGZVFWFLSA-N 1 0 427.976 4.719 40 0 IJABRO Cc1cccc(C[NH+]2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)c1 ZINC000009063045 569219807 /nfs/dbraw/zinc/21/98/07/569219807.db2.gz PFMSSMUGKRBHIM-UHFFFAOYSA-N 1 0 426.004 4.518 40 0 IJABRO C[C@H](CC[N@@H+]1CCC[C@@H]([C@@H](NC(=O)c2ccccn2)c2ccccn2)C1)c1ccccc1 ZINC000019455658 569226638 /nfs/dbraw/zinc/22/66/38/569226638.db2.gz DZKQVSMRZAQSIM-WHSBFGAESA-N 1 0 428.580 4.854 40 0 IJABRO CCc1ncc(C[N@@H+]2CC[C@H]3[C@H]2CCCCC(=O)N3Cc2cccc(C(F)(F)F)c2)cn1 ZINC000019713837 569235755 /nfs/dbraw/zinc/23/57/55/569235755.db2.gz VMTDHWGQZOPZCV-RTWAWAEBSA-N 1 0 446.517 4.604 40 0 IJABRO CNc1nc([C@@H]2CCCCN2Cc2ccccc2-c2ccccc2OC)nc2c1C[NH2+]CC2 ZINC000019710339 569327508 /nfs/dbraw/zinc/32/75/08/569327508.db2.gz QWVMQBYLMQHOKN-DEOSSOPVSA-N 1 0 443.595 4.567 40 0 IJABRO CC1=C[C@@H](C[NH+]2CCN(C)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000030883453 291388658 /nfs/dbraw/zinc/38/86/58/291388658.db2.gz NRCVPVPPCNGSBM-ONTIZHBOSA-N 1 0 426.580 4.520 40 0 biogenic,in-vitro IJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000006078297 193877893 /nfs/dbraw/zinc/87/78/93/193877893.db2.gz PGHAQIDWGOKIPA-UHFFFAOYSA-N 1 0 436.625 4.686 40 0 IJABRO COc1cc(CNC(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)ccc1OC(C)C ZINC000044905245 522429014 /nfs/dbraw/zinc/42/90/14/522429014.db2.gz VTRGDGUXXMKEME-FQEVSTJZSA-N 1 0 430.976 4.664 40 0 IJABRO COc1ccc(CN(C)C(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1OC ZINC000020488458 523999749 /nfs/dbraw/zinc/99/97/49/523999749.db2.gz OYAVNIYTVIPMLA-UHFFFAOYSA-N 1 0 430.548 4.534 40 0 IJABRO Cc1ccc(C)c2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3ccccc3Cl)cc12 ZINC000012705924 524214892 /nfs/dbraw/zinc/21/48/92/524214892.db2.gz JWXFIQPVUKJOPI-UHFFFAOYSA-N 1 0 440.975 4.784 40 0 IJABRO COc1ccc([C@@H](C)NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1OC ZINC000020451317 525143610 /nfs/dbraw/zinc/14/36/10/525143610.db2.gz SOUYFXSWSGYPRW-LJQANCHMSA-N 1 0 430.548 4.753 40 0 IJABRO Cc1nc2cc(C(F)(F)F)ccc2n1C1CC[NH+](CC(=O)N2[C@H](C)CCC[C@H]2C)CC1 ZINC000012640236 527119018 /nfs/dbraw/zinc/11/90/18/527119018.db2.gz JWPPTNGTWUKSGL-HZPDHXFCSA-N 1 0 436.522 4.790 40 0 IJABRO O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000030941522 556516280 /nfs/dbraw/zinc/51/62/80/556516280.db2.gz AKUQGGYHKCKNHJ-HXUWFJFHSA-N 1 0 439.987 4.817 40 0 IJABRO CC(C)c1ccc(NC(=O)C[NH+]2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1 ZINC000013561723 556517788 /nfs/dbraw/zinc/51/77/88/556517788.db2.gz NIJWISYZYUVBNW-UHFFFAOYSA-N 1 0 445.489 4.849 40 0 IJABRO CCOc1cc(C[NH2+][C@H](CC)CO)cc(Br)c1OCc1ccccc1Cl ZINC000016611379 556618212 /nfs/dbraw/zinc/61/82/12/556618212.db2.gz OARNUIAHYZHDAT-MRXNPFEDSA-N 1 0 442.781 4.941 40 0 IJABRO O=C([C@H]1CCC[N@@H+](Cc2c(Cl)cccc2Cl)C1)N1CCN(Cc2ccccc2)CC1 ZINC000038850752 556624665 /nfs/dbraw/zinc/62/46/65/556624665.db2.gz JUNUOHSAKBQWGL-FQEVSTJZSA-N 1 0 446.422 4.550 40 0 IJABRO O=C(CSCc1ccc(Br)cc1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044873442 556673739 /nfs/dbraw/zinc/67/37/39/556673739.db2.gz OTJMIPUPDRBVRP-UHFFFAOYSA-N 1 0 447.442 4.985 40 0 IJABRO COc1cc(C[NH+]2CCC([C@@H](NC(C)=O)c3ccccn3)CC2)ccc1OC1CCCC1 ZINC000019020505 556693356 /nfs/dbraw/zinc/69/33/56/556693356.db2.gz XWOHWVMBFIETKK-AREMUKBSSA-N 1 0 437.584 4.501 40 0 IJABRO CC(C)(C)C(=O)N[C@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2cc3c(c(Cl)c2)OCO3)C1 ZINC000019081830 556696434 /nfs/dbraw/zinc/69/64/34/556696434.db2.gz OCZGADVLIXWQPP-UWJYYQICSA-N 1 0 443.975 4.579 40 0 IJABRO Cc1cc(C(=O)N(C)C)nc(C2(C)CC[NH+](Cc3ccccc3Oc3ccccc3)CC2)n1 ZINC000257200461 556700985 /nfs/dbraw/zinc/70/09/85/556700985.db2.gz ADLMROJDEASFDV-UHFFFAOYSA-N 1 0 444.579 4.833 40 0 IJABRO Cc1cc2c(cc1C[NH+]1CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC1)OCO2 ZINC000019125541 556703177 /nfs/dbraw/zinc/70/31/77/556703177.db2.gz BGPGOBRUGUYROL-UHFFFAOYSA-N 1 0 445.567 4.776 40 0 IJABRO C[C@@H]1CCCC[N@@H+]1CCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 ZINC000257268014 556713332 /nfs/dbraw/zinc/71/33/32/556713332.db2.gz MJWLFYSGJZXMTB-OAQYLSRUSA-N 1 0 438.587 4.823 40 0 IJABRO COc1c(C)cccc1C[NH+]1CCC([C@H](NC(=O)c2cccc(F)c2)c2ccccn2)CC1 ZINC000019235933 556720486 /nfs/dbraw/zinc/72/04/86/556720486.db2.gz BITJWJQKBCWMBB-VWLOTQADSA-N 1 0 447.554 4.921 40 0 IJABRO COc1cccc(C[NH+]2CCC([C@@H](NC(=O)c3ccccc3C)c3ccccn3)CC2)c1 ZINC000019236868 556721854 /nfs/dbraw/zinc/72/18/54/556721854.db2.gz RCIXGRGKVQUBTD-AREMUKBSSA-N 1 0 429.564 4.782 40 0 IJABRO OC1(c2cccnc2)[C@@H]2CCC[C@H]1C[N@@H+](Cc1cccc(OCc3ccc(F)cc3)c1)C2 ZINC000019330983 556736956 /nfs/dbraw/zinc/73/69/56/556736956.db2.gz GKKLVCFSCMQNMX-VKSRLUHHSA-N 1 0 432.539 4.919 40 0 IJABRO O=C(Nc1ccc([C@@H](O)C[NH+]2CCC3(C=Cc4cc(Cl)ccc4O3)CC2)cc1)C1CC1 ZINC000019332357 556737510 /nfs/dbraw/zinc/73/75/10/556737510.db2.gz APNRJAPGLKQJLU-QFIPXVFZSA-N 1 0 438.955 4.662 40 0 IJABRO O=C(c1ccncc1)N1C[C@@H](c2ccsc2)[C@@H]2C[N@H+](Cc3ccccc3Cl)CC[C@@H]21 ZINC000019349231 556744142 /nfs/dbraw/zinc/74/41/42/556744142.db2.gz CYIASSLNKNJVPC-FUDKSRODSA-N 1 0 437.996 4.927 40 0 IJABRO O=C(c1ccsc1)N1CCC2(CC1)C[N@H+](Cc1ccccc1)C[C@H](c1ccccc1)O2 ZINC000019371698 556748398 /nfs/dbraw/zinc/74/83/98/556748398.db2.gz SLCXXECNNROSOS-XMMPIXPASA-N 1 0 432.589 4.997 40 0 IJABRO CC(C)c1ncc(C[N@@H+]2CC[C@](Cc3cccc(-c4cccs4)c3)(C(=O)N(C)C)C2)cn1 ZINC000019453980 556764201 /nfs/dbraw/zinc/76/42/01/556764201.db2.gz SVXCMNFFERKRAD-AREMUKBSSA-N 1 0 448.636 4.852 40 0 IJABRO CCCc1ncc(-c2ccncc2)c([C@H]2CCCCN2C(=O)C2CC[NH+](C(C)C)CC2)n1 ZINC000019525505 556782861 /nfs/dbraw/zinc/78/28/61/556782861.db2.gz IBRHGQGWARFNIF-HSZRJFAPSA-N 1 0 435.616 4.665 40 0 IJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1 ZINC000001371362 556784202 /nfs/dbraw/zinc/78/42/02/556784202.db2.gz IWBIXQCAOYHKNO-QFIPXVFZSA-N 1 0 432.568 4.663 40 0 IJABRO COc1ccc2c(c1)[C@H](O)CC1(CC[NH+](C[C@H](O)c3ccc(-c4ccccc4)cc3)CC1)O2 ZINC000019562202 556803573 /nfs/dbraw/zinc/80/35/73/556803573.db2.gz ODLRKUYNODALKM-FTJBHMTQSA-N 1 0 445.559 4.746 40 0 IJABRO COc1cccc(C[NH+]2CCC([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)CC2)c1 ZINC000019564859 556805882 /nfs/dbraw/zinc/80/58/82/556805882.db2.gz WIIBSUYCQLPQBZ-VWLOTQADSA-N 1 0 433.527 4.613 40 0 IJABRO COc1cc(C[NH+]2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)cc(OC)c1OC ZINC000019564997 556805923 /nfs/dbraw/zinc/80/59/23/556805923.db2.gz GHLSAEHOYLYXBV-UHFFFAOYSA-N 1 0 447.482 4.874 40 0 IJABRO COc1ccc(OC)c(C[NH+]2CCC(c3noc4nc(C)cc(C(F)(F)F)c43)CC2)c1 ZINC000019569115 556809400 /nfs/dbraw/zinc/80/94/00/556809400.db2.gz YQQUDIHAKVLBQC-UHFFFAOYSA-N 1 0 435.446 4.947 40 0 IJABRO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@@H]2c2cc(CCOc3ccc(F)c(F)c3)n[nH]2)cc1 ZINC000019703646 556862111 /nfs/dbraw/zinc/86/21/11/556862111.db2.gz BQAKQUBXLPJSAC-XMMPIXPASA-N 1 0 440.494 4.605 40 0 IJABRO COc1ccc(NC(=O)c2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2)cc1Cl ZINC000408827450 556866491 /nfs/dbraw/zinc/86/64/91/556866491.db2.gz JTMSSAJSRQLSIK-UHFFFAOYSA-N 1 0 435.955 4.923 40 0 IJABRO O=C(CC1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1)N(Cc1ccccn1)C1CC1 ZINC000019748739 556893238 /nfs/dbraw/zinc/89/32/38/556893238.db2.gz IRMGMXVYOOTJIO-UHFFFAOYSA-N 1 0 431.502 4.894 40 0 IJABRO CC(=O)N1CCC([NH+]2CCC(c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)CC2)CC1 ZINC000072350217 556920458 /nfs/dbraw/zinc/92/04/58/556920458.db2.gz ZZCXBBFXZQRBGO-UHFFFAOYSA-N 1 0 445.529 4.882 40 0 IJABRO CNC(=O)c1sc2ccccc2c1[C@@H]1CC[N@H+](Cc2cn(C)c3cc(OC)ccc23)C1 ZINC000072352282 556923686 /nfs/dbraw/zinc/92/36/86/556923686.db2.gz DUZRUHRMIIGUGH-MRXNPFEDSA-N 1 0 433.577 4.751 40 0 IJABRO CCn1cc(C[N@@H+]2CC[C@@H](c3cc(CCOc4ccc(C(F)(F)F)cc4)n[nH]3)C2)c(C)n1 ZINC000072371600 556939719 /nfs/dbraw/zinc/93/97/19/556939719.db2.gz STIDTHZDJSFBBP-QGZVFWFLSA-N 1 0 447.505 4.564 40 0 IJABRO CCc1nc(NC(=O)C2(Cc3cccc([C@H]4CCC[N@H+](C)C4)c3)CCOCC2)sc1C ZINC000072372230 556941999 /nfs/dbraw/zinc/94/19/99/556941999.db2.gz IEUPFACDUYVEGW-NRFANRHFSA-N 1 0 441.641 4.801 40 0 IJABRO OCCCn1cc(C[NH+]2CCC(c3ccc(Nc4ccccn4)cn3)CC2)c2ccccc21 ZINC000072374320 556947664 /nfs/dbraw/zinc/94/76/64/556947664.db2.gz WEFGECUSXDXPCS-UHFFFAOYSA-N 1 0 441.579 4.937 40 0 IJABRO Cc1nc(C)c(C(=O)N2CCC[C@@H](c3cc(Nc4nc(C)cc(C)n4)cc(C)[nH+]3)C2)s1 ZINC000072374941 556949400 /nfs/dbraw/zinc/94/94/00/556949400.db2.gz RKXRHDTZEUVIAH-GOSISDBHSA-N 1 0 436.585 4.634 40 0 IJABRO Cc1cc(Nc2ccccn2)cc([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)[nH+]1 ZINC000072374922 556949464 /nfs/dbraw/zinc/94/94/64/556949464.db2.gz UNZMNJNTNVCFTH-IBGZPJMESA-N 1 0 425.536 4.959 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cccc(Nc4ncccc4C)n3)C2)cc1CO ZINC000072376108 556954318 /nfs/dbraw/zinc/95/43/18/556954318.db2.gz XJWYLJJQOIVJBW-OAQYLSRUSA-N 1 0 432.568 4.799 40 0 IJABRO COc1ccc(C2(O)C[C@H]3CC[C@@H](C2)[N@H+]3Cc2c3cccnc3[nH]c2C(F)(F)F)cc1 ZINC000072393366 556964420 /nfs/dbraw/zinc/96/44/20/556964420.db2.gz USFXCQGKFCHWTM-XVQYUUQNSA-N 1 0 431.458 4.605 40 0 IJABRO C[C@@H]1Cc2cc(C[NH+]3CCC([C@H](NC(=O)C(C)(C)C)c4nccs4)CC3)ccc2O1 ZINC000072394606 556965857 /nfs/dbraw/zinc/96/58/57/556965857.db2.gz IRPZFFYNTSWKPJ-IERDGZPVSA-N 1 0 427.614 4.582 40 0 IJABRO CN(C)CC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000022942444 557053799 /nfs/dbraw/zinc/05/37/99/557053799.db2.gz UWKPDQILSSFARJ-UHFFFAOYSA-N 1 0 432.189 4.986 40 0 IJABRO CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CC[NH+](Cc2ccc(C)c(C)c2)CC1 ZINC000585166495 557128346 /nfs/dbraw/zinc/12/83/46/557128346.db2.gz OTGXDDJLHMNFST-UHFFFAOYSA-N 1 0 427.592 4.936 40 0 IJABRO COc1ccc(C[NH+]2CCC3(CC2)C[C@H](CC(=O)NCC2CC2)c2ccccc2O3)cc1 ZINC000096053101 557166438 /nfs/dbraw/zinc/16/64/38/557166438.db2.gz QLTJJKWNKDLORF-QFIPXVFZSA-N 1 0 434.580 4.512 40 0 IJABRO COCCN(C)c1nc(C2CC[NH+](Cc3ccc(C)s3)CC2)cc2c1ncn2C(C)C ZINC000096100029 557169336 /nfs/dbraw/zinc/16/93/36/557169336.db2.gz NCXVJFZSPLGLPJ-UHFFFAOYSA-N 1 0 441.645 4.844 40 0 IJABRO Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC[C@@H](c2cc(Nc3ncccc3C)cc(C)[nH+]2)C1 ZINC000585292079 557230378 /nfs/dbraw/zinc/23/03/78/557230378.db2.gz JQSVISHHNWNVJD-RQWLHQTBSA-N 1 0 444.583 4.607 40 0 IJABRO CCN(Cc1nc(-c2cccs2)no1)C(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000219414309 557243632 /nfs/dbraw/zinc/24/36/32/557243632.db2.gz SABXRAOTPJTQME-UHFFFAOYSA-N 1 0 444.988 4.712 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)CC(C)C)c3ccccn3)C2)cc1OC ZINC000057774056 557263717 /nfs/dbraw/zinc/26/37/17/557263717.db2.gz LXHUPULAFYZTFM-LVXARBLLSA-N 1 0 439.600 4.605 40 0 IJABRO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500093 557330006 /nfs/dbraw/zinc/33/00/06/557330006.db2.gz NLGSGZTVTPFZDZ-OAQYLSRUSA-N 1 0 436.604 4.864 40 0 IJABRO C[C@H](NC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)c1ccc2c(c1)OCCO2 ZINC000222656494 557369348 /nfs/dbraw/zinc/36/93/48/557369348.db2.gz JAKGMNLQPZPHFG-IBGZPJMESA-N 1 0 428.532 4.507 40 0 IJABRO Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)o2)cc1Cl ZINC000223287903 557456302 /nfs/dbraw/zinc/45/63/02/557456302.db2.gz CVNGFBDETFPBRX-FGZHOGPDSA-N 1 0 441.000 4.838 40 0 IJABRO O=C(CSCc1ccc(Br)cc1)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224647490 557635851 /nfs/dbraw/zinc/63/58/51/557635851.db2.gz GILAEVMOCYGXBT-UHFFFAOYSA-N 1 0 447.442 4.985 40 0 IJABRO C[C@@H](Oc1ccc(Br)cc1)C(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224686841 557640454 /nfs/dbraw/zinc/64/04/54/557640454.db2.gz BMVMBOMSGDXSRF-QGZVFWFLSA-N 1 0 431.374 4.519 40 0 IJABRO CC(C)n1c(=O)sc2cc(NC(=O)[C@@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)ccc21 ZINC000225174897 557696353 /nfs/dbraw/zinc/69/63/53/557696353.db2.gz PDFIOHBMUFMTLK-QGZVFWFLSA-N 1 0 427.545 4.634 40 0 IJABRO O=C(Nc1ccc(OCCC[NH+]2CCCCC2)cc1)C1(c2ccc(F)cc2)CCOCC1 ZINC000225574458 557745460 /nfs/dbraw/zinc/74/54/60/557745460.db2.gz KSEGBVDGGWXKRH-UHFFFAOYSA-N 1 0 440.559 4.767 40 0 IJABRO CC(C)CSc1nnc(NC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)s1 ZINC000225639315 557755517 /nfs/dbraw/zinc/75/55/17/557755517.db2.gz OKQFHBMSLPJBAY-UHFFFAOYSA-N 1 0 425.023 4.790 40 0 IJABRO CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCC[N@H+](Cc4ccc(Cl)cc4)C3)cc2)CC1 ZINC000225904653 557789895 /nfs/dbraw/zinc/78/98/95/557789895.db2.gz XNTSWQYGCFPWML-LJQANCHMSA-N 1 0 440.971 4.785 40 0 IJABRO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000585270071 568616882 /nfs/dbraw/zinc/61/68/82/568616882.db2.gz DKISCDAKSDPUPM-JOCHJYFZSA-N 1 0 437.367 4.748 40 0 IJABRO CCNc1nc(C)c(C(=O)N2[C@@H]3CCCC[C@@H]4[NH2+][C@@H](C[C@@]43C)[C@@H]2Cc2ccccc2)s1 ZINC000257208652 568669203 /nfs/dbraw/zinc/66/92/03/568669203.db2.gz BNAPYBIQJZHRER-KHMSYKNRSA-N 1 0 438.641 4.630 40 0 IJABRO Cc1nc([C@H]2CC[N@H+](Cc3cccc(Cl)c3)C2)nc(C)c1CC(=O)NC1CCCCC1 ZINC000257209762 568669774 /nfs/dbraw/zinc/66/97/74/568669774.db2.gz BRTYZKLUOPIPPV-FQEVSTJZSA-N 1 0 441.019 4.728 40 0 IJABRO Cc1nc2ccccc2n1CC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 ZINC000257242717 568684923 /nfs/dbraw/zinc/68/49/23/568684923.db2.gz IDUUSRGMQLKVJM-LJQANCHMSA-N 1 0 448.954 4.983 40 0 IJABRO Cc1nc([C@@H]2CCC[N@H+](CCc3ccccc3)C2)nc(C)c1CC(=O)NC1CCCCC1 ZINC000257247625 568687185 /nfs/dbraw/zinc/68/71/85/568687185.db2.gz IZVGZIAYWGBROX-HSZRJFAPSA-N 1 0 434.628 4.507 40 0 IJABRO COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)c4cccs4)C[C@@H]32)cc1 ZINC000257273801 568699524 /nfs/dbraw/zinc/69/95/24/568699524.db2.gz NIGFEWITAFPRGX-WXFUMESZSA-N 1 0 432.589 4.887 40 0 IJABRO CCN1CC[N@H+](Cc2c[nH]c3ccccc23)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257275713 568700394 /nfs/dbraw/zinc/70/03/94/568700394.db2.gz NQPBQOQYZHDJOF-QHCPKHFHSA-N 1 0 438.575 4.753 40 0 IJABRO COc1cccc(Nc2cc(C)[nH+]c([C@H]3CCN(C(=O)c4ccc5c(c4)OCCO5)C3)c2)c1 ZINC000257278892 568701713 /nfs/dbraw/zinc/70/17/13/568701713.db2.gz OECHXNNWAOEFJS-IBGZPJMESA-N 1 0 445.519 4.543 40 0 IJABRO Cc1nc2cc([C@@H]3CCC[N@@H+]3C3CCCCC3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000257295477 568709355 /nfs/dbraw/zinc/70/93/55/568709355.db2.gz QYLIBFGTVIXMPO-DEOSSOPVSA-N 1 0 437.632 4.807 40 0 IJABRO Cc1cnc2c(C(=O)N3CCC[C@@H](c4cc(Nc5ccc(F)cc5)cc(C)[nH+]4)C3)cnn2c1 ZINC000257299027 568710843 /nfs/dbraw/zinc/71/08/43/568710843.db2.gz ROKCELDLOZYWEO-GOSISDBHSA-N 1 0 444.514 4.644 40 0 IJABRO Cc1cnc2c(C(=O)N3CCC[C@@H](c4cc(Nc5cccc(F)c5)cc(C)[nH+]4)C3)cnn2c1 ZINC000257315296 568717618 /nfs/dbraw/zinc/71/76/18/568717618.db2.gz VASDDGAICLJENS-GOSISDBHSA-N 1 0 444.514 4.644 40 0 IJABRO Cc1nc2cc([C@H]3CC[N@H+](CC4CCCCC4)C3)nn2c(C)c1CCC(=O)NC(C)(C)C ZINC000257341715 568729190 /nfs/dbraw/zinc/72/91/90/568729190.db2.gz ZLOVJNQMTMJSDG-NRFANRHFSA-N 1 0 439.648 4.563 40 0 IJABRO CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000026780372 568738989 /nfs/dbraw/zinc/73/89/89/568738989.db2.gz UZTVHCSUSVUYEY-RUZDIDTESA-N 1 0 438.656 4.958 40 0 IJABRO Cc1cc(C)c(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000026781374 568895612 /nfs/dbraw/zinc/89/56/12/568895612.db2.gz OXUOQOOIJIPJBD-HHHXNRCGSA-N 1 0 444.619 4.759 40 0 IJABRO Cn1ccnc1-c1nc(NC2CC[NH+](Cc3ccccc3)CC2)ncc1-c1ccccc1F ZINC000057775422 568909389 /nfs/dbraw/zinc/90/93/89/568909389.db2.gz DVVSXDOUZSIRCJ-UHFFFAOYSA-N 1 0 442.542 4.760 40 0 IJABRO Cc1cc(C(F)(F)F)n2nc([C@H]3CCC[N@H+]3[C@H](C)CC(=O)Nc3ccccc3)cc2n1 ZINC000012230698 569224920 /nfs/dbraw/zinc/22/49/20/569224920.db2.gz DILBGUOOQLGLQX-CRAIPNDOSA-N 1 0 431.462 4.611 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@@H]([C@@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 ZINC000019235952 569226054 /nfs/dbraw/zinc/22/60/54/569226054.db2.gz DEWBTMKTRLMKPD-PXDATVDWSA-N 1 0 447.554 4.921 40 0 IJABRO O=C(N[C@@H](c1nccs1)[C@H]1CCC[N@H+](Cc2cccc(OC3CCCC3)c2)C1)C1CC1 ZINC000019330891 569226420 /nfs/dbraw/zinc/22/64/20/569226420.db2.gz YXLJGEURENODKU-NZQKXSOJSA-N 1 0 439.625 4.944 40 0 IJABRO O=C(N[C@@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2ccccc2C(F)(F)F)C1)C1CCC1 ZINC000019348941 569226430 /nfs/dbraw/zinc/22/64/30/569226430.db2.gz STTHLGGGRBVDEF-DENIHFKCSA-N 1 0 431.502 4.970 40 0 IJABRO Cc1cc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc(C)c1O ZINC000019569986 569226961 /nfs/dbraw/zinc/22/69/61/569226961.db2.gz ANWDYKFITUTCDM-WIOPSUGQSA-N 1 0 447.554 4.926 40 0 IJABRO COCc1ccc(OC)c(C[N@@H+]2CC[C@H](c3cc(COc4cccc(Cl)c4)[nH]n3)C2)c1 ZINC000019704374 569233350 /nfs/dbraw/zinc/23/33/50/569233350.db2.gz PMQLKCSBIXSVRG-SFHVURJKSA-N 1 0 441.959 4.787 40 0 IJABRO COc1ccc(OCCc2sc([C@]3(O)CCC[N@H+](CC(C)(C)C)CC3)nc2C)cc1 ZINC000019738744 569235936 /nfs/dbraw/zinc/23/59/36/569235936.db2.gz VIKWRUMFUKQIHK-DEOSSOPVSA-N 1 0 432.630 4.801 40 0 IJABRO Cc1nc([C@@H]2CC[N@@H+](Cc3ccc(OC(C)C)cc3)C2)ncc1C(=O)Nc1ccccc1F ZINC000019758024 569237379 /nfs/dbraw/zinc/23/73/79/569237379.db2.gz DHLNOWXSJPQSLI-HXUWFJFHSA-N 1 0 448.542 4.953 40 0 IJABRO COc1ccc(NC(=O)c2cnc([C@H]3CC[N@H+](Cc4cccc(Cl)c4)C3)nc2C)cc1 ZINC000019766209 569239329 /nfs/dbraw/zinc/23/93/29/569239329.db2.gz FVEYFGLNEVQWIE-SFHVURJKSA-N 1 0 436.943 4.689 40 0 IJABRO COc1cccc(OC)c1-c1cnc(N(C)C)nc1C1CC[NH+](Cc2ccccc2)CC1 ZINC000019694111 569326613 /nfs/dbraw/zinc/32/66/13/569326613.db2.gz HJVIIJHTJQHDFJ-UHFFFAOYSA-N 1 0 432.568 4.606 40 0 IJABRO COCCCn1c(C)cc(C(=O)CN2C(C)=[NH+][C@H](Cc3c[nH]c4ccccc34)[C@H]2C)c1C ZINC000070503708 569545110 /nfs/dbraw/zinc/54/51/10/569545110.db2.gz FPJRAOJSVAYQHH-KBMIEXCESA-N 1 0 434.584 4.539 40 0 IJABRO CC1=C[C@@H](C[NH+]2CCC(CO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000030883388 291388640 /nfs/dbraw/zinc/38/86/40/291388640.db2.gz FZZBBOAXORXYKG-FUDKSRODSA-N 1 0 441.591 4.977 40 0 biogenic,in-vitro IJABRO OC1(c2csc(CN3CCc4ccccc4C3)n2)CC[NH+](CC2CCCCC2)CC1 ZINC000225473499 291393776 /nfs/dbraw/zinc/39/37/76/291393776.db2.gz STPVYJRQAWMKIW-UHFFFAOYSA-N 1 0 425.642 4.565 40 0 biogenic,in-vitro IJABRO CCOCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000016687990 519897326 /nfs/dbraw/zinc/89/73/26/519897326.db2.gz VWHJYWQPFIXQRT-UHFFFAOYSA-N 1 0 426.326 4.692 40 0 IJABRO CC[NH+](CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)NCc1ccccc1 ZINC000012706024 520596988 /nfs/dbraw/zinc/59/69/88/520596988.db2.gz KOBIDNJGKJDJDO-UHFFFAOYSA-N 1 0 448.611 4.589 40 0 IJABRO CC[C@@H](CO)[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000016611374 522572064 /nfs/dbraw/zinc/57/20/64/522572064.db2.gz MMWCBORRRGIDDD-HNNXBMFYSA-N 1 0 428.754 4.551 40 0 IJABRO Cc1ccc(C)c2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3ccc(Cl)cc3)cc12 ZINC000012705935 524214041 /nfs/dbraw/zinc/21/40/41/524214041.db2.gz NLYNMRKBBICRPC-UHFFFAOYSA-N 1 0 440.975 4.784 40 0 IJABRO Cc1cc(C)c2cc(CN(CCC[NH+](C)C)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 ZINC000012704927 524350084 /nfs/dbraw/zinc/35/00/84/524350084.db2.gz AHHNMJNMDAGWRP-UHFFFAOYSA-N 1 0 440.975 4.784 40 0 IJABRO Cc1occc1-c1nc(NC2CC[NH+](Cc3ccccc3)CC2)ncc1-c1cnccn1 ZINC000012252499 526796983 /nfs/dbraw/zinc/79/69/83/526796983.db2.gz GQLCDTMVOAQXGP-UHFFFAOYSA-N 1 0 426.524 4.579 40 0 IJABRO O=C(OCCOCC[NH+]1CCCCC1)[C@H]1c2ccccc2Sc2ccc(Cl)cc21 ZINC000001718761 555710938 /nfs/dbraw/zinc/71/09/38/555710938.db2.gz UVAZILGFVKGXCS-QFIPXVFZSA-N 1 0 431.985 4.982 40 0 IJABRO COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CC[NH+](C)CC4)c(OC)cc32)c1 ZINC000003990436 555952196 /nfs/dbraw/zinc/95/21/96/555952196.db2.gz WPOXAFXHRJYEIC-UHFFFAOYSA-N 1 0 442.947 4.765 40 0 in-vitro IJABRO CC[C@@H](CCC[N@H+](CC)CCc1ccccc1)OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000005607711 556060319 /nfs/dbraw/zinc/06/03/19/556060319.db2.gz XCMDZEPCYMTNGM-QFIPXVFZSA-N 1 0 443.584 4.993 40 0 IJABRO O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000030942183 556516251 /nfs/dbraw/zinc/51/62/51/556516251.db2.gz GITFXJIEPAGQNQ-UHFFFAOYSA-N 1 0 442.563 4.640 40 0 IJABRO CCOc1cc(C[NH2+][C@H](CC)CO)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016611362 556618073 /nfs/dbraw/zinc/61/80/73/556618073.db2.gz BXZDUXVDGNVQCI-QGZVFWFLSA-N 1 0 442.781 4.941 40 0 IJABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000038831448 556622169 /nfs/dbraw/zinc/62/21/69/556622169.db2.gz AVWFQCKIFBILCM-UHFFFAOYSA-N 1 0 443.994 4.603 40 0 IJABRO O=C([C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2Cl)C1)N1CCN(c2ccccc2)CC1 ZINC000038836004 556623143 /nfs/dbraw/zinc/62/31/43/556623143.db2.gz IZPNKPPBNYMNLA-LJQANCHMSA-N 1 0 432.395 4.554 40 0 IJABRO CCOc1cc(C[NH2+]C[C@@H]2CCCO2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688486 556626276 /nfs/dbraw/zinc/62/62/76/556626276.db2.gz PCBKMBMVSAPPBH-SFHVURJKSA-N 1 0 438.337 4.835 40 0 IJABRO O=C(NCc1ccc2c(c1)OCO2)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000040413639 556643627 /nfs/dbraw/zinc/64/36/27/556643627.db2.gz NACJABYSJZBOCT-UHFFFAOYSA-N 1 0 442.559 4.800 40 0 IJABRO CC(C)(C)Nc1c(C2CCN(C(=O)Cc3cccc(F)c3)CC2)[nH+]c2ccc(F)cn21 ZINC000019083109 556697537 /nfs/dbraw/zinc/69/75/37/556697537.db2.gz DEIKNPNPQZJWCK-UHFFFAOYSA-N 1 0 426.511 4.772 40 0 IJABRO Cc1cc2c(cc1C)[C@H](O)CC1(CC[NH+](C[C@H](O)c3ccc(Cl)c(Cl)c3)CC1)O2 ZINC000019125133 556702781 /nfs/dbraw/zinc/70/27/81/556702781.db2.gz QUWUPOHAZZIQCB-RTWAWAEBSA-N 1 0 436.379 4.994 40 0 IJABRO Cc1cc2c(cc1Cl)[C@H](O)CC1(CC[NH+](C[C@H](O)c3ccc4c(c3)CCC4)CC1)O2 ZINC000019125675 556703255 /nfs/dbraw/zinc/70/32/55/556703255.db2.gz ZOZYMKYMRJACCR-PKTZIBPZSA-N 1 0 427.972 4.521 40 0 IJABRO c1ccc(COc2ccccc2C[N@@H+]2CCOC[C@H](Cc3ccc4ncccc4c3)C2)nc1 ZINC000257222347 556707804 /nfs/dbraw/zinc/70/78/04/556707804.db2.gz DSXYWFBYFQCRCP-HSZRJFAPSA-N 1 0 439.559 4.900 40 0 IJABRO Cc1ccc([C@]2(O)CC[C@H]3C[N@H+](Cc4ccc(OCc5ccccc5F)cc4)C[C@H]32)nc1 ZINC000019216009 556711926 /nfs/dbraw/zinc/71/19/26/556711926.db2.gz JSDLTBKFNOMEHD-WBWMCNGVSA-N 1 0 432.539 4.838 40 0 IJABRO Cc1cccc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCCC2)C3)c1 ZINC000019234414 556718537 /nfs/dbraw/zinc/71/85/37/556718537.db2.gz PNYBYOVMVHVBMY-HSZRJFAPSA-N 1 0 434.584 4.549 40 0 IJABRO Cc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c(C)c1 ZINC000000885101 556736277 /nfs/dbraw/zinc/73/62/77/556736277.db2.gz UOFVNGSAQILSMX-UHFFFAOYSA-N 1 0 436.625 4.522 40 0 IJABRO Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C3CCCC3)cc2c1 ZINC000000926767 556753396 /nfs/dbraw/zinc/75/33/96/556753396.db2.gz SGBZDOFYOOTNHF-UHFFFAOYSA-N 1 0 434.588 4.581 40 0 IJABRO COc1ccc(C[NH+]2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)cc1OC ZINC000019450324 556761342 /nfs/dbraw/zinc/76/13/42/556761342.db2.gz QIFCIERIWVPEMN-UHFFFAOYSA-N 1 0 447.583 4.756 40 0 IJABRO COc1cc(NC(=O)c2cc(C3CC[NH+](C4CCCC4)CC3)no2)ccc1OC(C)C ZINC000019450784 556761448 /nfs/dbraw/zinc/76/14/48/556761448.db2.gz OJLFRXZMGFQIEM-UHFFFAOYSA-N 1 0 427.545 4.845 40 0 IJABRO COc1ccc2c(c1)c(C[NH+]1CCC(NC(C)=O)(c3ccc(F)cc3)CC1)cn2C(C)C ZINC000019454786 556764987 /nfs/dbraw/zinc/76/49/87/556764987.db2.gz DGRIOZXQIUTKPV-UHFFFAOYSA-N 1 0 437.559 4.997 40 0 IJABRO COc1ccc(CN(Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1Cn1cccn1 ZINC000019460991 556767580 /nfs/dbraw/zinc/76/75/80/556767580.db2.gz MJOYNNROIDXUDJ-UHFFFAOYSA-N 1 0 447.627 4.646 40 0 IJABRO CCn1ncc(C[N@@H+]2CCC[C@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)c1C ZINC000019523949 556781357 /nfs/dbraw/zinc/78/13/57/556781357.db2.gz CAVUZEUCCQYWHG-SFHVURJKSA-N 1 0 432.490 4.518 40 0 IJABRO CCn1cc([C@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(Cl)ccc2O3)c2ccccc21 ZINC000019524762 556782160 /nfs/dbraw/zinc/78/21/60/556782160.db2.gz UCMXEHYGSBTWKO-DHIUTWEWSA-N 1 0 440.971 4.699 40 0 IJABRO CCn1cc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(C)c(C)cc2O3)c2ccccc21 ZINC000019524757 556782172 /nfs/dbraw/zinc/78/21/72/556782172.db2.gz KEPPBOCTQJOAGO-RPBOFIJWSA-N 1 0 434.580 4.662 40 0 IJABRO CCNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CC[N@H+](Cc2cnc(C(C)C)nc2)C1 ZINC000019529190 556790495 /nfs/dbraw/zinc/79/04/95/556790495.db2.gz NBKJAODBAGNJKE-AREMUKBSSA-N 1 0 448.636 4.899 40 0 IJABRO COc1cccc(CNC(=O)c2cc([C@@H]3CCC[N@H+](Cc4ccccc4Cl)C3)no2)c1 ZINC000019565622 556806126 /nfs/dbraw/zinc/80/61/26/556806126.db2.gz BFISQIDYWVUXOM-LJQANCHMSA-N 1 0 439.943 4.646 40 0 IJABRO COc1cccc(OC)c1C[N@@H+]1CCC[C@@H](c2noc3nc(C)cc(C(F)(F)F)c32)C1 ZINC000019568858 556808971 /nfs/dbraw/zinc/80/89/71/556808971.db2.gz LAXSSQKPXXRHNP-CQSZACIVSA-N 1 0 435.446 4.947 40 0 IJABRO COCCOc1ccc(C[N@@H+]2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c43)C2)cc1 ZINC000019568889 556809002 /nfs/dbraw/zinc/80/90/02/556809002.db2.gz NOTASRAMIWZEQD-QGZVFWFLSA-N 1 0 449.473 4.955 40 0 IJABRO COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccccc2F)C1 ZINC000019568951 556809130 /nfs/dbraw/zinc/80/91/30/556809130.db2.gz RCCXDFAGLGPRER-CJFMBICVSA-N 1 0 433.527 4.613 40 0 IJABRO COc1ccc(C[NH+]2CCC(c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)CC2)cc1OC ZINC000019575008 556814728 /nfs/dbraw/zinc/81/47/28/556814728.db2.gz SCPMCIFQLJNGKR-JLTOFOAXSA-N 1 0 438.494 4.587 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078378 556828364 /nfs/dbraw/zinc/82/83/64/556828364.db2.gz UDPJPFCCUIYUSE-UHFFFAOYSA-N 1 0 436.625 4.686 40 0 IJABRO Cc1cc(Cc2ccccc2)cc([C@H]2CCC[N@H+]2Cc2ccc3c(c2)n(C)c(=O)n3C)n1 ZINC000019692004 556847918 /nfs/dbraw/zinc/84/79/18/556847918.db2.gz FWDOQKUGTJUBOS-XMMPIXPASA-N 1 0 426.564 4.508 40 0 IJABRO COc1ccc(Cl)cc1NC(=O)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000408881635 556878250 /nfs/dbraw/zinc/87/82/50/556878250.db2.gz JTUAJQDSJNNFKW-UHFFFAOYSA-N 1 0 435.955 4.923 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)c1 ZINC000072330505 556906272 /nfs/dbraw/zinc/90/62/72/556906272.db2.gz BVIJHVMBGZKGKJ-BWKNWUBXSA-N 1 0 433.527 4.613 40 0 IJABRO CC1(C)C=C(CC(=O)N2CCC[C@H](c3ccc(Nc4ccccn4)cn3)C2)CC(C)(C)[NH2+]1 ZINC000072353422 556926492 /nfs/dbraw/zinc/92/64/92/556926492.db2.gz ONIGUSCZMLCHGU-FQEVSTJZSA-N 1 0 433.600 4.793 40 0 IJABRO COCc1cc(C[N@@H+]2CCC[C@H](c3ccc(Nc4cnccn4)cn3)C2)ccc1OC(C)C ZINC000072353474 556926938 /nfs/dbraw/zinc/92/69/38/556926938.db2.gz ZFUXQASAYAWBLN-NRFANRHFSA-N 1 0 447.583 4.928 40 0 IJABRO CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCC[N@@H+]1Cc1c(C)nc2sccn12 ZINC000072370482 556935113 /nfs/dbraw/zinc/93/51/13/556935113.db2.gz DBFVRLIFCIPZFN-INIZCTEOSA-N 1 0 438.622 4.876 40 0 IJABRO Cc1cc(C)n2ncc(C[N@@H+]3CCCCC[C@@H]3Cc3c4ccccc4sc3C(N)=O)c2n1 ZINC000072370689 556935893 /nfs/dbraw/zinc/93/58/93/556935893.db2.gz QGCKXTWQBUKZIF-LJQANCHMSA-N 1 0 447.608 4.647 40 0 IJABRO COc1ccccc1OCCc1cc([C@@H]2CC[N@H+](Cc3cn(C)c4ccc(F)cc34)C2)[nH]n1 ZINC000072371728 556940497 /nfs/dbraw/zinc/94/04/97/556940497.db2.gz KGTNUBXYURYESP-GOSISDBHSA-N 1 0 448.542 4.660 40 0 IJABRO CCOc1ccc(C[NH+]2CCC(c3ccc(Nc4cccc(C)n4)cn3)CC2)cc1CO ZINC000072374331 556947647 /nfs/dbraw/zinc/94/76/47/556947647.db2.gz MADSMBDCJVSGNK-UHFFFAOYSA-N 1 0 432.568 4.799 40 0 IJABRO COc1cccc(-c2nc3c(s2)CN(C(=O)CC2CC(C)(C)[NH2+]C(C)(C)C2)CC3)c1 ZINC000072392022 556963023 /nfs/dbraw/zinc/96/30/23/556963023.db2.gz BVNMJGXULSZIGV-UHFFFAOYSA-N 1 0 427.614 4.650 40 0 IJABRO C=Cn1cc(C[N@H+]2CCC[C@@](Cc3cc(-c4ccccc4C)no3)(C(=O)OCC)C2)c(C)n1 ZINC000072394048 556965702 /nfs/dbraw/zinc/96/57/02/556965702.db2.gz AVXPEZQSHCMTPJ-SANMLTNESA-N 1 0 448.567 4.643 40 0 IJABRO COc1cc(C[N@H+]2C[C@@H](c3ccc(F)cc3)[C@H](c3cc(C(F)F)n[nH]3)C2)cc(OC)c1 ZINC000072395159 556966441 /nfs/dbraw/zinc/96/64/41/556966441.db2.gz RFEKHRCPVBDXJO-VQTJNVASSA-N 1 0 431.458 4.887 40 0 IJABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2ccc(OCCSc3ccccc3)cc2)C1 ZINC000020049383 556974327 /nfs/dbraw/zinc/97/43/27/556974327.db2.gz UFXDMQKMCIDSMB-NHCUHLMSSA-N 1 0 426.626 4.956 40 0 IJABRO CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@@H](C)[NH+]3CCCC3)CC2)n1 ZINC000257268841 556990615 /nfs/dbraw/zinc/99/06/15/556990615.db2.gz MNLIKWHFIYKJCQ-KCZVDYSFSA-N 1 0 435.616 4.536 40 0 IJABRO CCOc1cc(C[NH2+]CCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000023471889 557093530 /nfs/dbraw/zinc/09/35/30/557093530.db2.gz XSLPWHMLXGRPTE-UHFFFAOYSA-N 1 0 441.797 4.731 40 0 IJABRO CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CC[NH+](Cc2ccccc2Cl)CC1 ZINC000585166496 557128386 /nfs/dbraw/zinc/12/83/86/557128386.db2.gz PBGUHGPQLAAVEZ-UHFFFAOYSA-N 1 0 433.983 4.973 40 0 IJABRO S=C(Nc1ccccc1)N(C[C@H]1[NH2+]CCc2ccccc21)C(=S)Nc1ccccc1 ZINC000024717079 557160640 /nfs/dbraw/zinc/16/06/40/557160640.db2.gz LUIPAYGZPOPPIA-JOCHJYFZSA-N 1 0 432.618 4.969 40 0 IJABRO COc1ccc(C[NH+]2CCC3(CC2)C[C@H](CC(=O)N2CCCC2)c2ccccc2O3)cc1 ZINC000096053221 557166916 /nfs/dbraw/zinc/16/69/16/557166916.db2.gz LIMRHUFWHFKOQU-QFIPXVFZSA-N 1 0 434.580 4.609 40 0 IJABRO O=S(=O)(c1ccccc1)N1CCC[C@]2(CCC[N@H+]2Cc2ccc(C(F)(F)F)cc2)C1 ZINC000096071288 557167981 /nfs/dbraw/zinc/16/79/81/557167981.db2.gz AEFQOIDPNCIDNS-OAQYLSRUSA-N 1 0 438.515 4.525 40 0 IJABRO COCCN(C)c1nc(C2CC[NH+](Cc3cccs3)CC2)cc2c1ncn2C(C)C ZINC000096100024 557169344 /nfs/dbraw/zinc/16/93/44/557169344.db2.gz QJCHPSXZGNEYDP-UHFFFAOYSA-N 1 0 427.618 4.536 40 0 IJABRO c1csc(COc2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)cc2)c1 ZINC000022108376 557177912 /nfs/dbraw/zinc/17/79/12/557177912.db2.gz CCVUPLHMMNUAAX-UHFFFAOYSA-N 1 0 437.594 4.575 40 0 IJABRO C[NH+](C)[C@H]1CCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc43)s2)C1 ZINC000096154671 557178716 /nfs/dbraw/zinc/17/87/16/557178716.db2.gz HCMUDZJCTCKVET-KRWDZBQOSA-N 1 0 436.512 4.534 40 0 IJABRO O=C1CCCC[C@]2(C[N@H+](Cc3ccccc3OCc3ccccn3)C[C@H]2c2ccccc2)N1 ZINC000585261697 557195810 /nfs/dbraw/zinc/19/58/10/557195810.db2.gz PFCMIPVUIUHRLD-LBNVMWSVSA-N 1 0 441.575 4.689 40 0 IJABRO COC1CCC(Cc2cccc(-c3ccccc3C)c2)(C(=O)NC2CC[NH+](C)CC2)CC1 ZINC000585263125 557203712 /nfs/dbraw/zinc/20/37/12/557203712.db2.gz MXEOFCLAFCGYOD-UHFFFAOYSA-N 1 0 434.624 4.990 40 0 IJABRO COC1(COc2ccc(C)cc2C)CC[NH+](Cc2cccc(OCCn3cccn3)c2)CC1 ZINC000585272031 557216621 /nfs/dbraw/zinc/21/66/21/557216621.db2.gz FCVXBKAGACIYMT-UHFFFAOYSA-N 1 0 449.595 4.639 40 0 IJABRO Cc1ccccc1C[NH+]1CCC(C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000219405966 557243176 /nfs/dbraw/zinc/24/31/76/557243176.db2.gz BVMPEZBLCDBUTN-UHFFFAOYSA-N 1 0 438.959 4.569 40 0 IJABRO Cc1ccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4cccc(Cl)c4)CC3)n2)cc1 ZINC000219412653 557243616 /nfs/dbraw/zinc/24/36/16/557243616.db2.gz FXLXBLTUTUSORE-UHFFFAOYSA-N 1 0 438.959 4.569 40 0 IJABRO CCCc1ccc(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000026781382 557248371 /nfs/dbraw/zinc/24/83/71/557248371.db2.gz DYCODDRPOXXDBG-HHHXNRCGSA-N 1 0 444.619 4.786 40 0 IJABRO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500132 557329943 /nfs/dbraw/zinc/32/99/43/557329943.db2.gz KDRDXBFAHSAMQI-QFIPXVFZSA-N 1 0 436.604 4.864 40 0 IJABRO O=C(NCc1nc(-c2ccc(Cl)cc2)no1)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000222596253 557358421 /nfs/dbraw/zinc/35/84/21/557358421.db2.gz DUYUUWXIRXOCIH-QGZVFWFLSA-N 1 0 445.350 4.572 40 0 IJABRO O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000223066033 557424837 /nfs/dbraw/zinc/42/48/37/557424837.db2.gz ZWMJDWAYEUOLEF-UHFFFAOYSA-N 1 0 440.587 4.723 40 0 IJABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccccc2)o1 ZINC000223240802 557450306 /nfs/dbraw/zinc/45/03/06/557450306.db2.gz MYOIFUKFRUXJFL-YADHBBJMSA-N 1 0 438.622 4.750 40 0 IJABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1Br ZINC000017097877 557480143 /nfs/dbraw/zinc/48/01/43/557480143.db2.gz DVRLCJPDQHXHLZ-UHFFFAOYSA-N 1 0 432.387 4.562 40 0 IJABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCC2)cc1)c1cccc(OCc2ccccc2)c1 ZINC000019643892 557504506 /nfs/dbraw/zinc/50/45/06/557504506.db2.gz FTYCMOXBXUCMFG-UHFFFAOYSA-N 1 0 445.588 4.988 40 0 IJABRO O=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000224463876 557609094 /nfs/dbraw/zinc/60/90/94/557609094.db2.gz VWSAVAOOGVUONT-SFHVURJKSA-N 1 0 442.585 4.820 40 0 IJABRO Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)ccc1F ZINC000224891956 557663755 /nfs/dbraw/zinc/66/37/55/557663755.db2.gz XTCXLTCIGCBUSI-PKTZIBPZSA-N 1 0 429.524 4.892 40 0 IJABRO CC(C)n1c(=O)sc2cc(NC(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)ccc21 ZINC000225166580 557695048 /nfs/dbraw/zinc/69/50/48/557695048.db2.gz DUZNSCRVGGUCRD-UHFFFAOYSA-N 1 0 427.545 4.634 40 0 IJABRO O=C(Nc1ccc(OCCC[NH+]2CCCC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1 ZINC000225580147 557746346 /nfs/dbraw/zinc/74/63/46/557746346.db2.gz FBHGNBUHIARSAM-UHFFFAOYSA-N 1 0 442.987 4.892 40 0 IJABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3nnc(SCc4ccccc4)s3)CC2)c1 ZINC000225739725 557771204 /nfs/dbraw/zinc/77/12/04/557771204.db2.gz MHBAXCMOEOHXLT-UHFFFAOYSA-N 1 0 438.622 4.990 40 0 IJABRO S=C(NCCC[N@@H+]1CCc2ccccc2C1)Nc1ccc(Br)c(Cl)c1 ZINC000225743262 557771769 /nfs/dbraw/zinc/77/17/69/557771769.db2.gz BKTVYIJFLCILJG-UHFFFAOYSA-N 1 0 438.822 4.837 40 0 IJABRO CNC(=O)c1sc2ccccc2c1[C@H]1CC[N@H+](Cc2cnn(-c3ccc(F)cc3)c2)C1 ZINC000257214680 568672154 /nfs/dbraw/zinc/67/21/54/568672154.db2.gz CNALOBCHKJOGDZ-KRWDZBQOSA-N 1 0 434.540 4.575 40 0 IJABRO Cc1nc2cc([C@H]3CCC[N@@H+]3C[C@H]3CC=CCC3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000257217285 568673172 /nfs/dbraw/zinc/67/31/72/568673172.db2.gz CYJFUOMKNFMOTI-SQJMNOBHSA-N 1 0 449.643 4.831 40 0 IJABRO Cc1csc(Nc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)c4cn5ccc(C)cc5n4)C3)c2)n1 ZINC000257267833 568696719 /nfs/dbraw/zinc/69/67/19/568696719.db2.gz MIYFFNJIAVKCCN-GOSISDBHSA-N 1 0 446.580 4.874 40 0 IJABRO Cc1cc(C)n(CCCC(=O)N2CC[C@H](c3cc(Nc4cccc(F)c4)cc(C)[nH+]3)C2)n1 ZINC000257278602 568701558 /nfs/dbraw/zinc/70/15/58/568701558.db2.gz OCWSABYKZSKDIN-FQEVSTJZSA-N 1 0 435.547 4.882 40 0 IJABRO Cc1nc2cc([C@H]3CCC[N@@H+]3C3CCCCC3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000257295478 568709303 /nfs/dbraw/zinc/70/93/03/568709303.db2.gz QYLIBFGTVIXMPO-XMMPIXPASA-N 1 0 437.632 4.807 40 0 IJABRO COCc1cc(C[N@@H+]2CCC[C@H](c3cccc(Nc4cnccn4)n3)C2)ccc1OC(C)C ZINC000257297040 568710069 /nfs/dbraw/zinc/71/00/69/568710069.db2.gz RFNLIEFAJHMDDH-NRFANRHFSA-N 1 0 447.583 4.928 40 0 IJABRO CCN1CC[N@H+](Cc2ccc3[nH]ccc3c2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257309656 568715291 /nfs/dbraw/zinc/71/52/91/568715291.db2.gz UBVJSMDVJXCCKH-VWLOTQADSA-N 1 0 438.575 4.753 40 0 IJABRO O=C1CCCC[C@]2(C[N@H+](Cc3cccc(OCc4ccccn4)c3)C[C@H]2c2ccccc2)N1 ZINC000257309968 568715334 /nfs/dbraw/zinc/71/53/34/568715334.db2.gz UDCRBAHPPWKMFO-XTEPFMGCSA-N 1 0 441.575 4.689 40 0 IJABRO Cc1csc(Nc2cncc(C3CC[NH+](Cc4cn(C)c5ccc(F)cc45)CC3)n2)n1 ZINC000257312885 568716821 /nfs/dbraw/zinc/71/68/21/568716821.db2.gz UQBLTOKUEFPHTH-UHFFFAOYSA-N 1 0 436.560 4.996 40 0 IJABRO c1ccc(COc2cccc(C[N@@H+]3CCOC[C@H](Cc4cccc5cccnc54)C3)c2)nc1 ZINC000257338030 568727812 /nfs/dbraw/zinc/72/78/12/568727812.db2.gz YVNCIUHWKLMRNQ-HSZRJFAPSA-N 1 0 439.559 4.900 40 0 IJABRO Cc1cc(Nc2cccc(F)c2)cc([C@@H]2CCN(C(=O)c3ccc4c(c3)OCCO4)C2)[nH+]1 ZINC000257341977 568729447 /nfs/dbraw/zinc/72/94/47/568729447.db2.gz ZMPMQERNGHEBQY-GOSISDBHSA-N 1 0 433.483 4.674 40 0 IJABRO COc1ccc2c(C[NH+]3CCC(c4cncc(Nc5ncccc5C)n4)CC3)cn(C)c2c1 ZINC000257343484 568729875 /nfs/dbraw/zinc/72/98/75/568729875.db2.gz ZTEZGWQATXNDQL-UHFFFAOYSA-N 1 0 442.567 4.804 40 0 IJABRO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ncoc1-c1ccccc1 ZINC000013565407 568905027 /nfs/dbraw/zinc/90/50/27/568905027.db2.gz MFIIQBWSXQQZTE-UHFFFAOYSA-N 1 0 438.531 4.916 40 0 IJABRO CC[NH+](CC)[C@@H](C)CCN1N=C(c2ccc(OC)cc2)Cn2c(cc3ccccc32)C1=O ZINC000057740505 568909068 /nfs/dbraw/zinc/90/90/68/568909068.db2.gz WRWGNSZBSKWLGN-IBGZPJMESA-N 1 0 432.568 4.630 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@@](Cc3cc(-c4ccccc4)no3)(C(=O)N(C)C)C2)cc1 ZINC000057775181 568909122 /nfs/dbraw/zinc/90/91/22/568909122.db2.gz QJSXPVFTHKDHME-MHZLTWQESA-N 1 0 447.579 4.653 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@@H]([C@@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000019235957 569226369 /nfs/dbraw/zinc/22/63/69/569226369.db2.gz YREZQDQNYOVKIQ-IFMALSPDSA-N 1 0 435.593 4.843 40 0 IJABRO Cc1nc([C@H]2CC[N@@H+](C3CCCCC3)C2)nc2c1CCC(=O)N2CCc1ccccc1F ZINC000019696167 569229673 /nfs/dbraw/zinc/22/96/73/569229673.db2.gz CRJRWNQKXGZYRW-FQEVSTJZSA-N 1 0 436.575 4.568 40 0 IJABRO CN(C)c1nc2ccccc2cc1C[N@@H+]1CC[C@H](c2cc(COc3ccccc3F)[nH]n2)C1 ZINC000019704712 569233546 /nfs/dbraw/zinc/23/35/46/569233546.db2.gz CIBSDLCRSBRJRB-IBGZPJMESA-N 1 0 445.542 4.732 40 0 IJABRO Cc1nc([C@]2(O)CCC[N@H+](CC3=CCCOC3)CC2)sc1COc1ccc(Cl)cc1 ZINC000019705375 569234125 /nfs/dbraw/zinc/23/41/25/569234125.db2.gz FVUQSVVHZQSPAZ-QHCPKHFHSA-N 1 0 449.016 4.704 40 0 IJABRO Cc1nc([C@@]2(O)CCC[N@H+](CC3=CCCOC3)CC2)sc1COc1ccc(Cl)cc1 ZINC000019705374 569234162 /nfs/dbraw/zinc/23/41/62/569234162.db2.gz FVUQSVVHZQSPAZ-HSZRJFAPSA-N 1 0 449.016 4.704 40 0 IJABRO COc1ccc(NC(=O)c2cnc(C3CC[NH+](Cc4ccc(F)cc4)CC3)nc2C)cc1 ZINC000019763859 569238249 /nfs/dbraw/zinc/23/82/49/569238249.db2.gz WGZUNLWGRRGLNJ-UHFFFAOYSA-N 1 0 434.515 4.565 40 0 IJABRO Cc1ccc(S(=O)(=O)c2nc(SC3CCCCC3)sc2-[n+]2ccccc2)cc1 ZINC000057291988 569430403 /nfs/dbraw/zinc/43/04/03/569430403.db2.gz VRKBDDBVRTUXBY-UHFFFAOYSA-N 1 0 431.628 4.986 40 0 IJABRO COCCCn1c(C)cc(C(=O)CN2C(C)=[NH+][C@@H](Cc3c[nH]c4ccccc34)[C@@H]2C)c1C ZINC000070503707 569545087 /nfs/dbraw/zinc/54/50/87/569545087.db2.gz FPJRAOJSVAYQHH-DFBJGRDBSA-N 1 0 434.584 4.539 40 0 IJABRO COc1ccc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccc(SC)cc3)c4=O)C2)cc1 ZINC000004237316 291391746 /nfs/dbraw/zinc/39/17/46/291391746.db2.gz NUZABJNQXLGKKC-PZJWPPBQSA-N 1 0 432.589 4.865 40 0 biogenic,in-vitro IJABRO COc1ccc(CNC(=O)[C@@H]2Cc3cn(CC4CC4)c4cccc(c34)[C@H](CC(C)C)[NH2+]2)cc1 ZINC000049171547 291391832 /nfs/dbraw/zinc/39/18/32/291391832.db2.gz PLSVMSUNOMVGQF-DQEYMECFSA-N 1 0 445.607 4.978 40 0 biogenic,in-vitro IJABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)NC1CCCCC1 ZINC000012704980 520593476 /nfs/dbraw/zinc/59/34/76/520593476.db2.gz RPYRSWXPRZAKDA-UHFFFAOYSA-N 1 0 440.632 4.721 40 0 IJABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1 ZINC000012703881 520596598 /nfs/dbraw/zinc/59/65/98/520596598.db2.gz CDBYMPFWWKSMEA-UHFFFAOYSA-N 1 0 434.584 4.911 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012711410 520645788 /nfs/dbraw/zinc/64/57/88/520645788.db2.gz SFPNRUPSIUBARC-UHFFFAOYSA-N 1 0 440.975 4.866 40 0 IJABRO CC[NH+](CC)CCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000022075617 520687868 /nfs/dbraw/zinc/68/78/68/520687868.db2.gz CRCZFQJJMRUQRB-UHFFFAOYSA-N 1 0 439.369 4.607 40 0 IJABRO Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C[NH+]3CCC(C)CC3)cc2)CC1 ZINC000022524475 524733838 /nfs/dbraw/zinc/73/38/38/524733838.db2.gz HWUVVDYTQPDXKR-UHFFFAOYSA-N 1 0 426.004 4.843 40 0 IJABRO Cc1ccc2cc(CN(CCC[NH+](C)C)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1C ZINC000012703857 526229179 /nfs/dbraw/zinc/22/91/79/526229179.db2.gz VRVYRXVPQARUQM-UHFFFAOYSA-N 1 0 440.975 4.784 40 0 IJABRO COc1ccc(CN(CC[C@@]2(c3ccccc3)C[C@H](C)[N@H+](C)C[C@H]2C)C(C)=O)cc1OC ZINC000033907962 556568915 /nfs/dbraw/zinc/56/89/15/556568915.db2.gz XQWITZSWWXOLEV-PBDKAQRYSA-N 1 0 438.612 4.741 40 0 IJABRO COc1cc(C[NH2+]Cc2cccnc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016195543 556590139 /nfs/dbraw/zinc/59/01/39/556590139.db2.gz NGWYPTGHDWQPMD-UHFFFAOYSA-N 1 0 431.305 4.861 40 0 IJABRO Cc1nccn1-c1ccc(CNC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000038756241 556618157 /nfs/dbraw/zinc/61/81/57/556618157.db2.gz GPAUCSHCPYMLDT-UHFFFAOYSA-N 1 0 436.559 4.669 40 0 IJABRO CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2C[N@@H+](CCCc3ccccc3)C[C@H]21 ZINC000514289576 556623883 /nfs/dbraw/zinc/62/38/83/556623883.db2.gz LFKGBTVACKTLCC-RSXGOPAZSA-N 1 0 448.513 4.782 40 0 biogenic,in-vitro IJABRO O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038854946 556625341 /nfs/dbraw/zinc/62/53/41/556625341.db2.gz CGNQGFRXTBVDBZ-QFIPXVFZSA-N 1 0 445.538 4.606 40 0 IJABRO Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C[N@H+]3CCC[C@H](C)C3)cc2)CC1 ZINC000038857221 556626037 /nfs/dbraw/zinc/62/60/37/556626037.db2.gz UPAZPGGOQFFSMG-IBGZPJMESA-N 1 0 426.004 4.843 40 0 IJABRO O=S(=O)(Cc1ccc(Cl)cc1Cl)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044874812 556673719 /nfs/dbraw/zinc/67/37/19/556673719.db2.gz FPZZULWMSNRXGP-UHFFFAOYSA-N 1 0 427.397 4.599 40 0 IJABRO CC(=O)N[C@H](c1ccccn1)C1CC[NH+](Cc2ccc(OCc3ccccc3F)cc2)CC1 ZINC000019020527 556693339 /nfs/dbraw/zinc/69/33/39/556693339.db2.gz SZJOUNAPWSDMOT-MHZLTWQESA-N 1 0 447.554 4.889 40 0 IJABRO COc1cc(C[NH+]2CCC([C@H](NC(C)=O)c3ccccn3)CC2)ccc1OC1CCCC1 ZINC000019020508 556693391 /nfs/dbraw/zinc/69/33/91/556693391.db2.gz XWOHWVMBFIETKK-SANMLTNESA-N 1 0 437.584 4.501 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC[C@H]1c1cncc(Cc2cccc(F)c2)n1 ZINC000257203101 556701343 /nfs/dbraw/zinc/70/13/43/556701343.db2.gz AOSCZHVVRCWFFG-SANMLTNESA-N 1 0 444.554 4.780 40 0 IJABRO Cc1[nH]c2ccccc2c1[C@@H](O)C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(Cl)c(C)cc1O2 ZINC000019125614 556703181 /nfs/dbraw/zinc/70/31/81/556703181.db2.gz WSJFAQGUISZBKH-YADHBBJMSA-N 1 0 440.971 4.822 40 0 IJABRO c1cncc(COc2cccc(C[N@@H+]3CCOC[C@H](Cc4ccc5ncccc5c4)C3)c2)c1 ZINC000257330068 556705573 /nfs/dbraw/zinc/70/55/73/556705573.db2.gz XMQSXARYMHWNLX-RUZDIDTESA-N 1 0 439.559 4.900 40 0 IJABRO COc1ccccc1-c1ccccc1C[N@@H+]1CCOC[C@@H](Cc2nccn3cccc23)C1 ZINC000257256211 556712098 /nfs/dbraw/zinc/71/20/98/556712098.db2.gz KKMQWYBFPISBJD-NRFANRHFSA-N 1 0 427.548 4.701 40 0 IJABRO CN1C(=O)C2(C[C@@H]1Cc1ccccc1)CC[NH+](Cc1ccccc1N1CCCCC1)CC2 ZINC000257256908 556712333 /nfs/dbraw/zinc/71/23/33/556712333.db2.gz KNJGYZGRKAKFCZ-VWLOTQADSA-N 1 0 431.624 4.733 40 0 IJABRO c1ccc(COc2cccc(C[N@@H+]3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)c2)nc1 ZINC000257291403 556716293 /nfs/dbraw/zinc/71/62/93/556716293.db2.gz QGUJEYADLURDPD-DEOSSOPVSA-N 1 0 439.559 4.900 40 0 IJABRO Cc1cccc(C[N@H+]2CC[C@](Cc3ccccc3-c3ccncc3)(C(=O)NCC(C)C)C2)n1 ZINC000019236144 556720878 /nfs/dbraw/zinc/72/08/78/556720878.db2.gz MERHISGXZXIWLW-MUUNZHRXSA-N 1 0 442.607 4.659 40 0 IJABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3cccc(Cl)c3)cc2c1 ZINC000000880588 556732260 /nfs/dbraw/zinc/73/22/60/556732260.db2.gz JAFPSCBDSWBJKZ-UHFFFAOYSA-N 1 0 443.016 4.505 40 0 IJABRO Cc1cc(C)c2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3cccc(Cl)c3)cc2c1 ZINC000000880633 556732646 /nfs/dbraw/zinc/73/26/46/556732646.db2.gz VQRWGUSTOVSAFQ-UHFFFAOYSA-N 1 0 443.016 4.559 40 0 IJABRO O=C(NCc1ccc(F)cc1)c1cc(C2CC[NH+](Cc3ccc4ncccc4c3)CC2)no1 ZINC000019347003 556742905 /nfs/dbraw/zinc/74/29/05/556742905.db2.gz OAXVXSYWGOHZLJ-UHFFFAOYSA-N 1 0 444.510 4.672 40 0 IJABRO O=C(CCc1ccccc1)N[C@@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000019370893 556748447 /nfs/dbraw/zinc/74/84/47/556748447.db2.gz SSJNHGFHPCFYQM-WNCULLNHSA-N 1 0 431.555 4.923 40 0 IJABRO O=C(N[C@@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2ccc(F)c(F)c2)C1)c1cccc(F)c1 ZINC000019400566 556753304 /nfs/dbraw/zinc/75/33/04/556753304.db2.gz OVDVIHZHNCOBMB-YADARESESA-N 1 0 439.481 4.882 40 0 IJABRO CCC(C)(C)n1nnnc1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000000926713 556753377 /nfs/dbraw/zinc/75/33/77/556753377.db2.gz DFCOTHMDNRTSEO-UHFFFAOYSA-N 1 0 436.604 4.611 40 0 IJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1 ZINC000001371105 556783742 /nfs/dbraw/zinc/78/37/42/556783742.db2.gz GIKNDLOZCXRWCS-QHCPKHFHSA-N 1 0 432.568 4.663 40 0 IJABRO COCCOc1ccc(C[N@@H+]2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c43)C2)cc1 ZINC000019568892 556808951 /nfs/dbraw/zinc/80/89/51/556808951.db2.gz NOTASRAMIWZEQD-KRWDZBQOSA-N 1 0 449.473 4.955 40 0 IJABRO COc1ccc(OC)c(C[N@@H+]2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c43)C2)c1 ZINC000019568879 556808991 /nfs/dbraw/zinc/80/89/91/556808991.db2.gz QLFUYOZBQSCVLR-AWEZNQCLSA-N 1 0 435.446 4.947 40 0 IJABRO COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2ccccc2F)C1 ZINC000019568954 556809194 /nfs/dbraw/zinc/80/91/94/556809194.db2.gz RCCXDFAGLGPRER-CPJSRVTESA-N 1 0 433.527 4.613 40 0 IJABRO COc1ccccc1CC(=O)Nc1ccc(Oc2cc(C)nc(C3CC[NH2+]CC3)c2)cc1 ZINC000019570462 556810335 /nfs/dbraw/zinc/81/03/35/556810335.db2.gz ZNGRTZCPJNZJPU-UHFFFAOYSA-N 1 0 431.536 4.839 40 0 IJABRO CC[NH+]1CCC(CC(=O)N2CCC(c3cc(Cc4ccc(OC)cc4)cc(C)n3)CC2)CC1 ZINC000019687114 556842004 /nfs/dbraw/zinc/84/20/04/556842004.db2.gz PUOPZSJGMGDDDE-UHFFFAOYSA-N 1 0 449.639 4.817 40 0 IJABRO Nc1ncnc2nc([C@H]3CCC[N@H+](Cc4ccc5ncccc5c4)C3)cc(C(F)(F)F)c12 ZINC000019743273 556887632 /nfs/dbraw/zinc/88/76/32/556887632.db2.gz NFYUXVHLWWLHHB-INIZCTEOSA-N 1 0 438.457 4.554 40 0 IJABRO COc1ccc2c(c1)N[C@]1(COC3(C1)CC[NH+](CCCc1ccccc1)CC3)c1cccn1-2 ZINC000072327206 556903623 /nfs/dbraw/zinc/90/36/23/556903623.db2.gz XQVNUWKBBLYIRK-MUUNZHRXSA-N 1 0 443.591 4.994 40 0 IJABRO COc1ccc2[nH]c(C[NH+]3CCC(n4c5cc(Cl)ccc5oc4=O)CC3)c(C)c2c1 ZINC000072347911 556919231 /nfs/dbraw/zinc/91/92/31/556919231.db2.gz BBZQKQJEOHBHNO-UHFFFAOYSA-N 1 0 425.916 4.883 40 0 IJABRO Cc1nc2c(C)cccn2c1C[N@@H+]1CC[C@H](c2cc(CCOc3ccc(Cl)cc3)n[nH]2)C1 ZINC000072371735 556940351 /nfs/dbraw/zinc/94/03/51/556940351.db2.gz INKIBTRUYAWTSC-IBGZPJMESA-N 1 0 449.986 4.939 40 0 IJABRO COCc1cc(C[NH+]2CCC(c3ccc(Nc4cnccn4)cn3)CC2)ccc1OC(C)C ZINC000072374343 556947951 /nfs/dbraw/zinc/94/79/51/556947951.db2.gz DIAMTKWPQKJEET-UHFFFAOYSA-N 1 0 447.583 4.928 40 0 IJABRO COc1cc(C)ccc1OCC(=O)N1CCC[C@@H](c2cc(Nc3ccccn3)cc(C)[nH+]2)C1 ZINC000072374978 556949775 /nfs/dbraw/zinc/94/97/75/556949775.db2.gz OUEPVPCQXXLSFR-HXUWFJFHSA-N 1 0 446.551 4.631 40 0 IJABRO CCOC(=O)C1(Cc2cc(-c3ccccc3F)no2)CC[NH+](Cc2cccs2)CC1 ZINC000072393939 556965111 /nfs/dbraw/zinc/96/51/11/556965111.db2.gz YVDQLRYYRHLETG-UHFFFAOYSA-N 1 0 428.529 4.930 40 0 IJABRO C/C(=C\c1ccccc1)C[N@@H+]1CCC[C@@H]([C@H](NC(=O)c2ccccn2)c2ccccn2)C1 ZINC000072398655 556970373 /nfs/dbraw/zinc/97/03/73/556970373.db2.gz RVMWWVHTKRNJOS-VYWDTDEQSA-N 1 0 426.564 4.763 40 0 IJABRO CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)C[NH+]3CCCCC3)CC2)n1 ZINC000257256847 556989030 /nfs/dbraw/zinc/98/90/30/556989030.db2.gz KNCZPTKYRUHWQL-AQYVVDRMSA-N 1 0 435.616 4.538 40 0 IJABRO O=C(COc1cccc(Cl)c1)N1CCC[C@]2(CCC[N@H+]2Cc2cccc(F)c2)CC1 ZINC000585099960 557034470 /nfs/dbraw/zinc/03/44/70/557034470.db2.gz BIEYKFDKWZZFBW-DEOSSOPVSA-N 1 0 430.951 4.905 40 0 IJABRO Cc1cccc(C[NH+]2CCC(Cc3ccccc3-c3cccnc3)(C(=O)N(C)C)CC2)c1 ZINC000585166192 557128811 /nfs/dbraw/zinc/12/88/11/557128811.db2.gz SXKQAJAEJJJANJ-UHFFFAOYSA-N 1 0 427.592 4.970 40 0 IJABRO O=S(=O)(Cc1ccccc1)N1CC[C@@]2(CC[N@H+](Cc3ccc(-c4ccccc4)cc3)C2)C1 ZINC000096071133 557167973 /nfs/dbraw/zinc/16/79/73/557167973.db2.gz XIVFHMSBNMZJKA-HHHXNRCGSA-N 1 0 446.616 4.781 40 0 IJABRO Cc1ccc(-c2nc(-c3noc4ccc(C(=O)N5CCC[N@@H+](C)CC5)cc43)cs2)cc1 ZINC000096154500 557178293 /nfs/dbraw/zinc/17/82/93/557178293.db2.gz OUEOTPMQNYKPEI-UHFFFAOYSA-N 1 0 432.549 4.704 40 0 IJABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)cc2)C1 ZINC000219241980 557232940 /nfs/dbraw/zinc/23/29/40/557232940.db2.gz JHYJCGKJHIDDHC-QGZVFWFLSA-N 1 0 438.959 4.894 40 0 IJABRO CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038855431 557249529 /nfs/dbraw/zinc/24/95/29/557249529.db2.gz DEEQJZBFFZPVSN-MJGOQNOKSA-N 1 0 427.976 4.719 40 0 IJABRO CC(C)c1ncc(C[NH2+]C[C@H]2CC[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)CC2)cn1 ZINC000100658022 557268172 /nfs/dbraw/zinc/26/81/72/557268172.db2.gz YOWZENTZZLHTJF-TYKWCNGQSA-N 1 0 445.611 4.914 40 0 IJABRO CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCC[N@H+](Cc2ccnc3ccccc23)C1 ZINC000072344811 557377093 /nfs/dbraw/zinc/37/70/93/557377093.db2.gz JYHMCSHQHGMRRK-JOCHJYFZSA-N 1 0 439.563 4.610 40 0 IJABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccccc2)o1 ZINC000223240743 557450229 /nfs/dbraw/zinc/45/02/29/557450229.db2.gz MYOIFUKFRUXJFL-VXKWHMMOSA-N 1 0 438.622 4.750 40 0 IJABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 ZINC000223241918 557450476 /nfs/dbraw/zinc/45/04/76/557450476.db2.gz HUCHHLDHFVIKRF-YADHBBJMSA-N 1 0 441.000 4.919 40 0 IJABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 ZINC000223282038 557455599 /nfs/dbraw/zinc/45/55/99/557455599.db2.gz JENICTSPHPCPNX-LOSJGSFVSA-N 1 0 441.604 4.560 40 0 IJABRO Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)o1 ZINC000223286258 557456029 /nfs/dbraw/zinc/45/60/29/557456029.db2.gz COBRVDSBZQBLTI-FCHUYYIVSA-N 1 0 441.000 4.838 40 0 IJABRO CC[NH+](CC)Cc1ccc(NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)cc1 ZINC000019631409 557506971 /nfs/dbraw/zinc/50/69/71/557506971.db2.gz LAWAADPFNXOTRC-UHFFFAOYSA-N 1 0 440.396 4.971 40 0 IJABRO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000224790654 557651698 /nfs/dbraw/zinc/65/16/98/557651698.db2.gz AAUJBWDLYOLYIV-UHFFFAOYSA-N 1 0 443.994 4.603 40 0 IJABRO O=S(=O)(Cc1c(Cl)cccc1Cl)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224829916 557656448 /nfs/dbraw/zinc/65/64/48/557656448.db2.gz KCIVPUVTWXBJHT-UHFFFAOYSA-N 1 0 427.397 4.599 40 0 IJABRO Oc1ccc(Cl)cc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cc[nH+]cc1 ZINC000224862313 557659886 /nfs/dbraw/zinc/65/98/86/557659886.db2.gz SKIFGZHKCCZFSG-FCHUYYIVSA-N 1 0 447.951 4.803 40 0 IJABRO C[C@@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1 ZINC000225574112 557745202 /nfs/dbraw/zinc/74/52/02/557745202.db2.gz AWNLHUQDFZTQKG-HXUWFJFHSA-N 1 0 440.559 4.766 40 0 IJABRO CC(C)[C@@H]1C[C@@]2(CCC[N@H+](Cc3ccc4c(c3)n(C)c(=O)n4C)C2)CO[C@H]1c1ccccc1 ZINC000257219777 568674308 /nfs/dbraw/zinc/67/43/08/568674308.db2.gz DICIHLGYSGKFOQ-PAUTXSKSSA-N 1 0 447.623 4.893 40 0 IJABRO Cc1cccc(Nc2cc(C)[nH+]c(C3CCN(CC(=O)Nc4ccccc4F)CC3)c2)n1 ZINC000257221841 568675207 /nfs/dbraw/zinc/67/52/07/568675207.db2.gz DQTPOSLJYCPBMB-UHFFFAOYSA-N 1 0 433.531 4.794 40 0 IJABRO Cc1nc([C@@H]2CCC[N@H+](CC3CCCCC3)C2)nc(C)c1CC(=O)NC1CCCCC1 ZINC000257243763 568685567 /nfs/dbraw/zinc/68/55/67/568685567.db2.gz IILQKWNHJXYZPD-JOCHJYFZSA-N 1 0 426.649 4.845 40 0 IJABRO Cc1cc(C)n2ncc(C[N@@H+]3CCC[C@@H](c4ccc(Cc5cccc(F)c5)cn4)C3)c2n1 ZINC000257244411 568685854 /nfs/dbraw/zinc/68/58/54/568685854.db2.gz ILEVTPXMDMLSEN-JOCHJYFZSA-N 1 0 429.543 4.851 40 0 IJABRO C[C@]12C[C@@H]3[NH2+][C@H]1CCC[C@H]2N(C(=O)c1cc(-c2ccc(F)cc2)no1)[C@@H]3Cc1ccccc1 ZINC000257245559 568686465 /nfs/dbraw/zinc/68/64/65/568686465.db2.gz IQCDWXGFWQTAGY-YXKYKQMESA-N 1 0 445.538 4.837 40 0 IJABRO CC1(C)Oc2ccccc2[C@H]2OCC3(CC[NH+](Cc4cccc(OCCO)c4)CC3)C[C@@H]21 ZINC000257254931 568690667 /nfs/dbraw/zinc/69/06/67/568690667.db2.gz KFGZLHLETJSDHW-UKILVPOCSA-N 1 0 437.580 4.589 40 0 IJABRO COc1ccccc1CCC(=O)N1CCC[C@@H](c2cc(Nc3nccs3)cc(C)[nH+]2)C1 ZINC000257285400 568704522 /nfs/dbraw/zinc/70/45/22/568704522.db2.gz PGXXZOCYVDUAGW-LJQANCHMSA-N 1 0 436.581 4.938 40 0 IJABRO Cc1ccc(Nc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)c4cn5cccnc5n4)C3)c2)cc1 ZINC000257298534 568710725 /nfs/dbraw/zinc/71/07/25/568710725.db2.gz RMDBGUQCWILXCJ-LJQANCHMSA-N 1 0 426.524 4.505 40 0 IJABRO Cc1cccc(Nc2cc(C)[nH+]c(C3CCN(C(=O)CCc4nnc(C(C)C)o4)CC3)c2)n1 ZINC000257301744 568712221 /nfs/dbraw/zinc/71/22/21/568712221.db2.gz RZUJATLOGFSVNO-UHFFFAOYSA-N 1 0 448.571 4.682 40 0 IJABRO COc1cc2c(cc1C[NH+]1CCC(c3cncc(Nc4ncccc4C)n3)CC1)CCC2 ZINC000257322864 568721055 /nfs/dbraw/zinc/72/10/55/568721055.db2.gz WHTGYFWIIKUFPB-UHFFFAOYSA-N 1 0 429.568 4.801 40 0 IJABRO COc1ccc(CCn2cc3[nH]c(C4CC[NH+](C5CCCCC5)CC4)ccc-3c2=O)cc1 ZINC000257328850 568723851 /nfs/dbraw/zinc/72/38/51/568723851.db2.gz XHJCFZHQUDDNMB-UHFFFAOYSA-N 1 0 433.596 4.801 40 0 IJABRO O=C1O[C@]2(CC[N@H+](Cc3cccc(Oc4ncccn4)c3)C2)CN1c1ccc(Cl)cc1 ZINC000257339195 568728224 /nfs/dbraw/zinc/72/82/24/568728224.db2.gz ZAPIIOGGWRWZPG-QHCPKHFHSA-N 1 0 436.899 4.524 40 0 IJABRO Cc1nc2cc([C@H]3CCCC[N@@H+]3CC3CCCCC3)nn2c(C)c1CCC(=O)NC1CC1 ZINC000257343316 568729928 /nfs/dbraw/zinc/72/99/28/568729928.db2.gz ZSJLZWPILRCYSQ-XMMPIXPASA-N 1 0 437.632 4.665 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](Cc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccc(F)cc1 ZINC000257343928 568730132 /nfs/dbraw/zinc/73/01/32/568730132.db2.gz ZUZKQCUKZJESCC-NRFANRHFSA-N 1 0 432.543 4.793 40 0 IJABRO O=C1N(CC2CC2)CC[C@@]12C[N@@H+](C(c1ccccc1)c1ccccc1)C[C@@H]2c1cccnc1 ZINC000306136952 568769685 /nfs/dbraw/zinc/76/96/85/568769685.db2.gz QHGPRPYRTHWFAX-UHSQPCAPSA-N 1 0 437.587 4.899 40 0 IJABRO O=C(c1cnc2cc(Cl)ccc2c1O)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@H]21 ZINC000257198794 568921677 /nfs/dbraw/zinc/92/16/77/568921677.db2.gz IKNIRVYOYACPMV-TXKCWOHGSA-N 1 0 437.971 4.629 40 0 IJABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)CC1 ZINC000009062967 569219758 /nfs/dbraw/zinc/21/97/58/569219758.db2.gz OKPRJAPAXOSJKR-UHFFFAOYSA-N 1 0 433.596 4.862 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@H]([C@@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 ZINC000019235953 569226059 /nfs/dbraw/zinc/22/60/59/569226059.db2.gz DEWBTMKTRLMKPD-SQJMNOBHSA-N 1 0 447.554 4.921 40 0 IJABRO CCc1nc(-c2cncnc2[C@H]2CC[N@H+](Cc3cn(C(C)C)c4ccc(OC)cc34)C2)no1 ZINC000019693727 569229135 /nfs/dbraw/zinc/22/91/35/569229135.db2.gz ACAINRFRPDBBJL-KRWDZBQOSA-N 1 0 446.555 4.623 40 0 IJABRO CC[NH+](CC)[C@@H]1C[C@H](C(C)C)O[C@H](c2ccc(NC(=O)Cn3nc(C)cc3C)cc2)C1 ZINC000019711765 569234959 /nfs/dbraw/zinc/23/49/59/569234959.db2.gz QDMVHICVIUZPSF-SMIHKQSGSA-N 1 0 426.605 4.725 40 0 IJABRO CCCOc1ccccc1C[N@@H+]1CC[C@H](c2ncc(C(=O)Nc3ccccc3F)c(C)n2)C1 ZINC000019758036 569237302 /nfs/dbraw/zinc/23/73/02/569237302.db2.gz SBQHOOFBGLGDQN-FQEVSTJZSA-N 1 0 448.542 4.955 40 0 IJABRO COc1cccc2cc(C[N@@H+]3CCC[C@@H](c4ncc(C(=O)N5CCCCC5)c(C)n4)C3)oc21 ZINC000019763315 569237841 /nfs/dbraw/zinc/23/78/41/569237841.db2.gz ZWAZUXUTXIUQOR-HXUWFJFHSA-N 1 0 448.567 4.546 40 0 IJABRO Cc1nc(C2CC[NH+](Cc3cccc4ncccc34)CC2)ncc1C(=O)Nc1ccccc1 ZINC000019764261 569238377 /nfs/dbraw/zinc/23/83/77/569238377.db2.gz QZAJWXDHZKZQGS-UHFFFAOYSA-N 1 0 437.547 4.965 40 0 IJABRO COc1ccccc1OCC[N@H+](C[C@H](O)COc1cccc2[nH]c3ccccc3c21)C(C)C ZINC000065743082 569296936 /nfs/dbraw/zinc/29/69/36/569296936.db2.gz LQUBFKUWSKDUMH-FQEVSTJZSA-N 1 0 448.563 4.859 40 0 in-vitro IJABRO Cc1nc([C@@H]2CCC[N@H+](Cc3ccc4[nH]ccc4c3)C2)ncc1C(=O)NCc1ccccc1 ZINC000019766291 569329002 /nfs/dbraw/zinc/32/90/02/569329002.db2.gz JSZHECSVDPHJOF-HSZRJFAPSA-N 1 0 439.563 4.576 40 0 IJABRO Cc1cc(Br)ccc1Nc1cc(-c2ccccc2)nc(NCCC[NH+](C)C)n1 ZINC000328973626 569583151 /nfs/dbraw/zinc/58/31/51/569583151.db2.gz FBLSUQMJBDYTEF-UHFFFAOYSA-N 1 0 440.389 5.322 40 0 IJABRO CCCOc1ccccc1C[NH+]1CCC(O)(Cn2cccc3cc(C(F)(F)F)nc2-3)CC1 ZINC000012158842 520474812 /nfs/dbraw/zinc/47/48/12/520474812.db2.gz IOYDCNIPUMZCPL-UHFFFAOYSA-N 1 0 447.501 4.823 40 0 IJABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1 ZINC000012704975 520593778 /nfs/dbraw/zinc/59/37/78/520593778.db2.gz ICGVFHQYTDCWDD-UHFFFAOYSA-N 1 0 434.584 4.911 40 0 IJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]C(C)C)C[C@@H](c3ccc(C)cc3)N21 ZINC000012602914 523807333 /nfs/dbraw/zinc/80/73/33/523807333.db2.gz LXLSIZDSSYSQEL-IODBPXAYSA-N 1 0 431.580 4.819 40 0 biogenic,in-vitro IJABRO COc1cc(C[NH2+]C(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000004174204 555972592 /nfs/dbraw/zinc/97/25/92/555972592.db2.gz VGDJMCOVGPXEGS-UHFFFAOYSA-N 1 0 428.754 4.551 40 0 IJABRO CCN(CC)C(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039767774 556437101 /nfs/dbraw/zinc/43/71/01/556437101.db2.gz GPSJILXKVHNSNS-UHFFFAOYSA-N 1 0 427.976 4.673 40 0 IJABRO CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2C[N@H+](C3CCC(F)(F)CC3)C[C@H]21 ZINC000514289352 556625648 /nfs/dbraw/zinc/62/56/48/556625648.db2.gz ITPZRZLSMOJGFF-IRLDBZIGSA-N 1 0 448.460 4.727 40 0 biogenic,in-vitro IJABRO Cc1ccc(N2CC[NH+](C[C@@H](O)COc3cc4ccccc4c4c3CCCC4)CC2)cc1C ZINC000017064241 556654898 /nfs/dbraw/zinc/65/48/98/556654898.db2.gz OINLUSFSXHYEKA-RUZDIDTESA-N 1 0 444.619 4.897 40 0 IJABRO CCOc1ccc(CNC(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)cc1OCC ZINC000044882948 556674344 /nfs/dbraw/zinc/67/43/44/556674344.db2.gz QBBHBPWTERLCAQ-FQEVSTJZSA-N 1 0 430.976 4.666 40 0 IJABRO Cc1nc([C@@H]2CCC[N@H+](Cc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccccc1F ZINC000257265580 556713026 /nfs/dbraw/zinc/71/30/26/556713026.db2.gz LZGLTRMDKCVYIZ-OAQYLSRUSA-N 1 0 432.543 4.793 40 0 IJABRO O[C@H](C[NH+]1CCC2(CC1)C[C@H](O)c1cc(F)ccc1O2)c1ccc(Cl)c(Cl)c1 ZINC000019292814 556732524 /nfs/dbraw/zinc/73/25/24/556732524.db2.gz LVMKMEXQIBPQSC-RBUKOAKNSA-N 1 0 426.315 4.517 40 0 IJABRO Cc1cc(C)c2cc(CN(CC[NH+](C)C)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 ZINC000000880657 556732558 /nfs/dbraw/zinc/73/25/58/556732558.db2.gz CJEOMWXBKCNVEM-UHFFFAOYSA-N 1 0 443.016 4.559 40 0 IJABRO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3cccc(Cl)c3)cc12 ZINC000000880642 556732579 /nfs/dbraw/zinc/73/25/79/556732579.db2.gz HOBSRDJEGISVAT-UHFFFAOYSA-N 1 0 443.016 4.559 40 0 IJABRO O=C(N[C@H](c1nccs1)[C@@H]1CCC[N@H+](Cc2cccc(OC3CCCC3)c2)C1)C1CC1 ZINC000019330878 556736826 /nfs/dbraw/zinc/73/68/26/556736826.db2.gz YXLJGEURENODKU-OFNKIYASSA-N 1 0 439.625 4.944 40 0 IJABRO O=C(N[C@H](c1nccs1)[C@H]1CCC[N@H+](Cc2cccc(OC3CCCC3)c2)C1)C1CC1 ZINC000019330887 556736882 /nfs/dbraw/zinc/73/68/82/556736882.db2.gz YXLJGEURENODKU-REWPJTCUSA-N 1 0 439.625 4.944 40 0 IJABRO O=C(CCc1ccccc1)N[C@@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2ccccc2F)C1 ZINC000019370908 556748515 /nfs/dbraw/zinc/74/85/15/556748515.db2.gz WIKNMOMOZXXNER-YIXXDRMTSA-N 1 0 431.555 4.923 40 0 IJABRO CNc1ncccc1C[NH+]1CCC(c2cc3nc(C(C)C)cc(C(F)(F)F)n3n2)CC1 ZINC000019452432 556763430 /nfs/dbraw/zinc/76/34/30/556763430.db2.gz OZBOEZHGLGVWNU-UHFFFAOYSA-N 1 0 432.494 4.688 40 0 IJABRO CCn1cc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(Cl)ccc2O3)c2ccccc21 ZINC000019524761 556782033 /nfs/dbraw/zinc/78/20/33/556782033.db2.gz UCMXEHYGSBTWKO-PKTZIBPZSA-N 1 0 440.971 4.699 40 0 IJABRO CCCn1ncc(C[N@H+](Cc2ccc(OC)cc2)[C@@H]2COC[C@H]2c2ccc(F)cc2)c1C ZINC000019525923 556783517 /nfs/dbraw/zinc/78/35/17/556783517.db2.gz QLMOXIPIUGAYGR-IZZNHLLZSA-N 1 0 437.559 4.934 40 0 IJABRO CCN(CC)C(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CC[N@H+](Cc2cccc(C)n2)C1 ZINC000019526195 556784297 /nfs/dbraw/zinc/78/42/97/556784297.db2.gz AACDWZUCHWRQSI-NDEPHWFRSA-N 1 0 442.607 4.755 40 0 IJABRO Cc1cc(Cc2ccccc2)cc([C@@H]2CCC[N@H+]2Cc2ccc3c(c2)n(C)c(=O)n3C)n1 ZINC000019692003 556848027 /nfs/dbraw/zinc/84/80/27/556848027.db2.gz FWDOQKUGTJUBOS-DEOSSOPVSA-N 1 0 426.564 4.508 40 0 IJABRO Cc1cc(-c2cn[nH]c2)cc(C2CC[NH+](Cc3cc4ccccc4nc3N(C)C)CC2)n1 ZINC000019692193 556848486 /nfs/dbraw/zinc/84/84/86/556848486.db2.gz WEPGFRNPHFFWLR-UHFFFAOYSA-N 1 0 426.568 4.774 40 0 IJABRO CN(CCCc1ccccc1)C(=O)c1ccc([C@H]2CCC[N@H+](Cc3ccccn3)C2)nc1 ZINC000019752788 556896348 /nfs/dbraw/zinc/89/63/48/556896348.db2.gz MSKNMYMLRIUXOL-DEOSSOPVSA-N 1 0 428.580 4.561 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)c3ccccc3C)c3ccccn3)C2)cc1 ZINC000072330489 556906281 /nfs/dbraw/zinc/90/62/81/556906281.db2.gz WCILFSWZHNERAL-NVQXNPDNSA-N 1 0 429.564 4.782 40 0 IJABRO O=C(N[C@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2ccccc2C(F)(F)F)C1)C1CCC1 ZINC000072330590 556906761 /nfs/dbraw/zinc/90/67/61/556906761.db2.gz STTHLGGGRBVDEF-UGKGYDQZSA-N 1 0 431.502 4.970 40 0 IJABRO Cc1nc([C@@H]2CCC[N@H+](Cc3ccc4ncccc4c3)C2)ncc1C(=O)Nc1ccccc1 ZINC000019765144 556909665 /nfs/dbraw/zinc/90/96/65/556909665.db2.gz KRXZBRDFZXJETJ-JOCHJYFZSA-N 1 0 437.547 4.965 40 0 IJABRO COc1ccccc1-c1ccc(C[N@@H+]2CCC[C@@H]([C@H](NC(C)=O)c3nccs3)C2)cc1 ZINC000072337764 556910750 /nfs/dbraw/zinc/91/07/50/556910750.db2.gz QLGIEBAFAJBLPT-QPPBQGQZSA-N 1 0 435.593 4.908 40 0 IJABRO COCCNC(=O)c1sc2ccccc2c1C[C@H]1CCCC[N@@H+]1Cc1cnc(C)s1 ZINC000072370505 556935127 /nfs/dbraw/zinc/93/51/27/556935127.db2.gz KCXZVBQPDHMVQT-QGZVFWFLSA-N 1 0 443.638 4.640 40 0 IJABRO Cc1onc(C(C)C)c1C(=O)N1CCC[C@@H](c2cc(Nc3nc(C)cc(C)n3)cc(C)[nH+]2)C1 ZINC000072374985 556949620 /nfs/dbraw/zinc/94/96/20/556949620.db2.gz YFDAKFZCXLOTSZ-LJQANCHMSA-N 1 0 448.571 4.980 40 0 IJABRO COc1ccc2c(C[NH+]3CCC(c4cccc(Nc5nnc(C)s5)n4)CC3)cn(C)c2c1 ZINC000072376179 556954540 /nfs/dbraw/zinc/95/45/40/556954540.db2.gz BAWYDMCBXHFGFA-UHFFFAOYSA-N 1 0 448.596 4.865 40 0 IJABRO COc1cccc(CN2CC=CC[C@H](C3CC[NH+](Cc4ccc5[nH]ccc5c4)CC3)C2=O)c1 ZINC000072380245 556958190 /nfs/dbraw/zinc/95/81/90/556958190.db2.gz JLSZEYDIXSMMON-AREMUKBSSA-N 1 0 443.591 4.993 40 0 IJABRO FC(F)(F)c1cc(NC2CC3(C2)CC[NH+](Cc2ccc(-n4ccnc4)cc2)CC3)ncn1 ZINC000585103412 557037220 /nfs/dbraw/zinc/03/72/20/557037220.db2.gz OWDLCDPMRWNCBA-UHFFFAOYSA-N 1 0 442.489 4.538 40 0 IJABRO Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2C[NH2+]Cc1ccccn1 ZINC000095252493 557130566 /nfs/dbraw/zinc/13/05/66/557130566.db2.gz ZTLKEYROLSIJBC-DFCKQENNSA-N 1 0 437.591 4.603 40 0 biogenic,in-vitro IJABRO C[NH+](C)C1CCN(C(=O)c2ccc3onc(-c4csc(-c5ccccc5)n4)c3c2)CC1 ZINC000096154470 557178214 /nfs/dbraw/zinc/17/82/14/557178214.db2.gz ZZIYUGVLFLVYID-UHFFFAOYSA-N 1 0 432.549 4.785 40 0 IJABRO Cc1cnc(Nc2cccc(CC3CC[NH+](Cc4ccc5nccnc5c4)CC3)n2)s1 ZINC000585262725 557201973 /nfs/dbraw/zinc/20/19/73/557201973.db2.gz ZJZLMQBTCQQBEQ-UHFFFAOYSA-N 1 0 430.581 4.988 40 0 IJABRO Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC[C@@H](c2cc(Nc3cccc(C)n3)cc(C)[nH+]2)C1 ZINC000585292425 557230630 /nfs/dbraw/zinc/23/06/30/557230630.db2.gz MCUFIRXPVUOERD-RJRNSMGGSA-N 1 0 444.583 4.607 40 0 IJABRO CCN(Cc1nc(-c2cccs2)no1)C(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000219412764 557243543 /nfs/dbraw/zinc/24/35/43/557243543.db2.gz IJSATLQHMNLINU-UHFFFAOYSA-N 1 0 444.988 4.712 40 0 IJABRO CC(C)c1ccc(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000026781384 557248395 /nfs/dbraw/zinc/24/83/95/557248395.db2.gz GRXJTADCJJQQRC-MHZLTWQESA-N 1 0 444.619 4.957 40 0 IJABRO CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)c1 ZINC000022913839 557272970 /nfs/dbraw/zinc/27/29/70/557272970.db2.gz AQYOMQHTYWMKCJ-UHFFFAOYSA-N 1 0 428.532 4.982 40 0 IJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1C1CCCC1 ZINC000223221906 557447392 /nfs/dbraw/zinc/44/73/92/557447392.db2.gz UVIFVMLUFNVDLN-DHIUTWEWSA-N 1 0 425.646 4.539 40 0 IJABRO CC(C)[C@@H](c1nnnn1C(C)(C)C)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020139166 557515413 /nfs/dbraw/zinc/51/54/13/557515413.db2.gz SZNWZNIYHHTBHA-QHCPKHFHSA-N 1 0 432.616 4.532 40 0 IJABRO CCn1c(=O)sc2cc(NC(=O)C3CC[NH+](Cc4cccc(Cl)c4)CC3)ccc21 ZINC000225110817 557688578 /nfs/dbraw/zinc/68/85/78/557688578.db2.gz UHSVPDXTEQMTLY-UHFFFAOYSA-N 1 0 429.973 4.587 40 0 IJABRO C[C@@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)C1 ZINC000225571422 557744657 /nfs/dbraw/zinc/74/46/57/557744657.db2.gz RTQASLVHIYPFKV-HXUWFJFHSA-N 1 0 440.559 4.623 40 0 IJABRO CC1CC[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)CC1 ZINC000225571379 557744676 /nfs/dbraw/zinc/74/46/76/557744676.db2.gz HFUUTFQPABUETQ-UHFFFAOYSA-N 1 0 440.559 4.623 40 0 IJABRO C[C@@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1 ZINC000225571499 557744693 /nfs/dbraw/zinc/74/46/93/557744693.db2.gz IHZHTRKYTMQLBF-HXUWFJFHSA-N 1 0 440.559 4.766 40 0 IJABRO O=C(Nc1ccc(OCC[NH+]2CCCCC2)cc1)C1(c2ccccc2Cl)CCOCC1 ZINC000225577026 557745879 /nfs/dbraw/zinc/74/58/79/557745879.db2.gz FVPVPPDYPUUNPQ-UHFFFAOYSA-N 1 0 442.987 4.892 40 0 IJABRO C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H]([NH3+])[C@]23C)O[C@]12CC[C@H](C)CO2 ZINC000122615530 557835156 /nfs/dbraw/zinc/83/51/56/557835156.db2.gz IRWYOEWZLBXEDZ-RDFPVBOJSA-N 1 0 431.661 4.731 40 0 IJABRO Cc1cccc(C2(C(=O)Nc3ccc(OCC[N@H+]4CCCC[C@H]4C)cc3)CCOCC2)c1 ZINC000260814449 557857264 /nfs/dbraw/zinc/85/72/64/557857264.db2.gz IGBFVIHMSBEHNF-JOCHJYFZSA-N 1 0 436.596 4.935 40 0 IJABRO Cc1cc(Nc2ccc(F)cc2)cc([C@H]2CCN(C(=O)c3cc4c([nH]c3=O)CCCC4)C2)[nH+]1 ZINC000257200848 568665512 /nfs/dbraw/zinc/66/55/12/568665512.db2.gz AFCRJHBQHSJFAY-SFHVURJKSA-N 1 0 446.526 4.882 40 0 IJABRO COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)c3ccccc3C[NH+]3CCCC3)n2)cc1 ZINC000257212247 568670874 /nfs/dbraw/zinc/67/08/74/568670874.db2.gz CCMWFTDMCBKCER-VWLOTQADSA-N 1 0 442.563 4.725 40 0 IJABRO COc1ccc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1C[NH+]1CCCCC1 ZINC000257220009 568674290 /nfs/dbraw/zinc/67/42/90/568674290.db2.gz DJEOBWBSBFSRTO-CMLYAFSASA-N 1 0 428.617 4.842 40 0 IJABRO Cc1csc(Nc2cc(C)[nH+]c([C@H]3CCCN(C(=O)c4n[nH]c5c4CCCC5)C3)c2)n1 ZINC000257235367 568681623 /nfs/dbraw/zinc/68/16/23/568681623.db2.gz GXNQLMNFGZKESJ-INIZCTEOSA-N 1 0 436.585 4.520 40 0 IJABRO CCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OC)c(C[NH+](C)C)c4)OCC[C@]13C2 ZINC000257247788 568687646 /nfs/dbraw/zinc/68/76/46/568687646.db2.gz JAMYXVRPMZJSKN-SYTWWSQSSA-N 1 0 428.617 4.556 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1 ZINC000257286441 568705181 /nfs/dbraw/zinc/70/51/81/568705181.db2.gz PLPKDINOYBXRAW-HSZRJFAPSA-N 1 0 443.591 4.552 40 0 IJABRO CC(C)C(=O)N1CCCC[C@H]1c1nnc(C2CC[NH+](Cc3ccnc4ccccc34)CC2)o1 ZINC000257309258 568715225 /nfs/dbraw/zinc/71/52/25/568715225.db2.gz UAGFTJPFIXCVTQ-QHCPKHFHSA-N 1 0 447.583 4.707 40 0 IJABRO Cc1cnc(Nc2cc(C)[nH+]c([C@H]3CCCN(C(=O)c4cn5ccc(C)cc5n4)C3)c2)s1 ZINC000257313641 568717161 /nfs/dbraw/zinc/71/71/61/568717161.db2.gz UTLUCGSYPRWLPS-SFHVURJKSA-N 1 0 446.580 4.874 40 0 IJABRO Cc1nc([C@H]2CC[N@H+](Cc3ccc(F)cc3)C2)nc(C)c1CC(=O)Nc1ccccc1F ZINC000257315056 568717700 /nfs/dbraw/zinc/71/77/00/568717700.db2.gz UZSUORCLWOWFRP-IBGZPJMESA-N 1 0 436.506 4.542 40 0 IJABRO Cc1nc2cc([C@@H]3CCC[N@@H+]3CC3CCCCC3)nn2c(C)c1CCC(=O)N1CCCC1 ZINC000257330717 568724726 /nfs/dbraw/zinc/72/47/26/568724726.db2.gz XPPUJMIOJXXUEF-DEOSSOPVSA-N 1 0 437.632 4.618 40 0 IJABRO COC(=O)c1ccc([C@@H]2[C@H](C(=O)c3ccccc3)[C@H](C)Nc3nc4ccccc4n32)cc1 ZINC000001078335 568845448 /nfs/dbraw/zinc/84/54/48/568845448.db2.gz XWJKIFFAXWAYSB-PBNUPURSSA-N 1 0 425.488 4.725 40 0 IJABRO Cc1ccc(OCC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1C ZINC000028295303 568864394 /nfs/dbraw/zinc/86/43/94/568864394.db2.gz PIKMDPJDGCIQNC-HHHXNRCGSA-N 1 0 444.619 4.840 40 0 IJABRO OCCN1CC[NH+](CCC[C@@H]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077291818 569293306 /nfs/dbraw/zinc/29/33/06/569293306.db2.gz KQKMVCKAKBHVAL-GOSISDBHSA-N 1 0 436.543 4.692 40 0 in-vitro IJABRO C[NH+](C)CCCNc1nc(Nc2ccc(F)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329015831 569582858 /nfs/dbraw/zinc/58/28/58/569582858.db2.gz NCHNTIYNXOWNDZ-UHFFFAOYSA-N 1 0 449.452 5.289 40 0 IJABRO Cc1cc(OC(F)(F)F)ccc1Nc1cc(-c2ccccc2)nc(NCCC[NH+](C)C)n1 ZINC000328973185 569583961 /nfs/dbraw/zinc/58/39/61/569583961.db2.gz FAFOAPYBVVHBEV-UHFFFAOYSA-N 1 0 445.489 5.458 40 0 IJABRO Cc1cc(Nc2cc(-c3ccccc3)nc(NCCC[NH+](C)C)n2)ccc1Br ZINC000328976862 569583978 /nfs/dbraw/zinc/58/39/78/569583978.db2.gz FQOCUIMHOIETNM-UHFFFAOYSA-N 1 0 440.389 5.322 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012711131 520647099 /nfs/dbraw/zinc/64/70/99/520647099.db2.gz VJMHEBNBQSVYOG-UHFFFAOYSA-N 1 0 440.975 4.866 40 0 IJABRO CC1=C[C@@H](C[NH+]2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 ZINC000035442681 520881527 /nfs/dbraw/zinc/88/15/27/520881527.db2.gz QMZHWUULAFCVQP-FIXSFTCYSA-N 1 0 438.616 4.532 40 0 biogenic,in-vitro IJABRO Cc1nc(C)c(CC(=O)N2CCC(c3[nH+]c4ccc(F)cn4c3NC(C)(C)C)CC2)s1 ZINC000012087509 556400652 /nfs/dbraw/zinc/40/06/52/556400652.db2.gz XVYPKPFSRHSRLP-UHFFFAOYSA-N 1 0 443.592 4.706 40 0 IJABRO COc1cc(CNC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)ccc1OC(C)C ZINC000039755892 556439306 /nfs/dbraw/zinc/43/93/06/556439306.db2.gz DOWSGNVNHXQNHN-UHFFFAOYSA-N 1 0 430.976 4.664 40 0 IJABRO COc1cc(C[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016576467 556616418 /nfs/dbraw/zinc/61/64/18/556616418.db2.gz VLVMLXDMJUIQOL-NSHDSACASA-N 1 0 449.172 4.814 40 0 IJABRO CCOc1cc(CNCCC[NH2+]C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688433 556626301 /nfs/dbraw/zinc/62/63/01/556626301.db2.gz JUFROGTYUHAEKX-UHFFFAOYSA-N 1 0 441.797 4.779 40 0 IJABRO CCOc1cc(C[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688427 556626439 /nfs/dbraw/zinc/62/64/39/556626439.db2.gz JVBHQHHPTQPHDI-ZDUSSCGKSA-N 1 0 428.754 4.551 40 0 IJABRO CC[C@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(OC)c(OC)c1 ZINC000044856829 556672672 /nfs/dbraw/zinc/67/26/72/556672672.db2.gz WKWNXPCTBDSJQQ-NRFANRHFSA-N 1 0 430.976 4.837 40 0 IJABRO O=C(CSCc1ccc(Br)cc1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000044857224 556673179 /nfs/dbraw/zinc/67/31/79/556673179.db2.gz KWTXMQXHDORLIS-UHFFFAOYSA-N 1 0 433.415 4.595 40 0 IJABRO CC(=O)N[C@H](c1ccccn1)C1CC[NH+](Cc2ccccc2OCc2cccc(F)c2)CC1 ZINC000019020604 556693635 /nfs/dbraw/zinc/69/36/35/556693635.db2.gz NBKPBIOOYBKYAD-MHZLTWQESA-N 1 0 447.554 4.889 40 0 IJABRO CC(=O)N[C@@H](c1ccccn1)C1CC[NH+](Cc2ccccc2OCc2cccc(F)c2)CC1 ZINC000019020607 556693685 /nfs/dbraw/zinc/69/36/85/556693685.db2.gz NBKPBIOOYBKYAD-HHHXNRCGSA-N 1 0 447.554 4.889 40 0 IJABRO O=C(Cc1ccc(F)cc1)N[C@@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000257223904 556708238 /nfs/dbraw/zinc/70/82/38/556708238.db2.gz DZKJCPJXMYSFBE-HFZDXXHNSA-N 1 0 435.518 4.672 40 0 IJABRO Cc1c(C)n(C[C@@H](O)C[N@@H+](C)Cc2ccc(OCc3ccccn3)cc2)c2ccccc12 ZINC000257271462 556713816 /nfs/dbraw/zinc/71/38/16/556713816.db2.gz MYKZTZCKZNUCFH-DEOSSOPVSA-N 1 0 429.564 4.725 40 0 IJABRO Cc1c(C)n(C[C@H](O)C[N@@H+](C)Cc2ccc(OCc3ccccn3)cc2)c2ccccc12 ZINC000257271463 556713894 /nfs/dbraw/zinc/71/38/94/556713894.db2.gz MYKZTZCKZNUCFH-XMMPIXPASA-N 1 0 429.564 4.725 40 0 IJABRO Cc1ccccc1-c1cccc(CC2(C(=O)NC(C)C)CC[NH+](Cc3cnn(C)c3)CC2)c1 ZINC000257279795 556714934 /nfs/dbraw/zinc/71/49/34/556714934.db2.gz OIEZXCKLFZLCPL-UHFFFAOYSA-N 1 0 444.623 4.745 40 0 IJABRO Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCC[NH+]4CCCC4)CCOCC3)c2)c1 ZINC000257281050 556714963 /nfs/dbraw/zinc/71/49/63/556714963.db2.gz ONKNUQUOLHZRSV-UHFFFAOYSA-N 1 0 434.624 4.912 40 0 IJABRO COc1c(C)cccc1C[NH+]1CCC([C@@H](NC(=O)Cc2ccccc2)c2ccccn2)CC1 ZINC000019235930 556720407 /nfs/dbraw/zinc/72/04/07/556720407.db2.gz BVHWCMSGSVCZOP-HHHXNRCGSA-N 1 0 443.591 4.711 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@@H]([C@@H](NC(=O)c3ccccc3C)c3ccccn3)C2)cc1 ZINC000019236822 556721390 /nfs/dbraw/zinc/72/13/90/556721390.db2.gz WCILFSWZHNERAL-ATIYNZHBSA-N 1 0 429.564 4.782 40 0 IJABRO Cc1cccnc1[C@]1(O)CC[C@H]2C[N@H+](Cc3cccc(OCc4ccc(F)cc4)c3)C[C@H]21 ZINC000019237856 556722897 /nfs/dbraw/zinc/72/28/97/556722897.db2.gz XAHAJWRHORGWIK-RWUBSVTLSA-N 1 0 432.539 4.838 40 0 IJABRO COc1ccc(C[N@@H+]2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2C)c(OC)c1 ZINC000019239800 556725624 /nfs/dbraw/zinc/72/56/24/556725624.db2.gz OUZHFQOGPNORGG-QHCPKHFHSA-N 1 0 447.583 4.657 40 0 IJABRO Cc1ccc2cc(CN(CC[NH+](C)C)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1C ZINC000000880622 556732345 /nfs/dbraw/zinc/73/23/45/556732345.db2.gz PXYKCULHBVZUHH-UHFFFAOYSA-N 1 0 443.016 4.559 40 0 IJABRO O[C@H](C[NH+]1CCC2(CC1)C[C@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)CCC2 ZINC000019376350 556752212 /nfs/dbraw/zinc/75/22/12/556752212.db2.gz IXOPVFKDFGNEIV-IZZNHLLZSA-N 1 0 429.560 4.713 40 0 IJABRO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@H]1CCC[N@H+](Cc2cnc(N(C)C)nc2)C1 ZINC000019452111 556762951 /nfs/dbraw/zinc/76/29/51/556762951.db2.gz RVCNFROBSCVTCL-HNNXBMFYSA-N 1 0 448.493 4.601 40 0 IJABRO CNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](CC[C@@H](C)c2ccccc2)C1 ZINC000019455650 556765664 /nfs/dbraw/zinc/76/56/64/556765664.db2.gz IMLRRYFTIZEGKX-DFHRPNOPSA-N 1 0 442.607 4.708 40 0 IJABRO C[C@@H](C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCCC1)C2)c1ccccc1 ZINC000019459282 556767080 /nfs/dbraw/zinc/76/70/80/556767080.db2.gz UDSKOHHIQQRQEL-NTKDMRAZSA-N 1 0 448.611 4.730 40 0 IJABRO COc1ccc(-c2n[nH]cc2CN(Cc2ccncc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000019461039 556767486 /nfs/dbraw/zinc/76/74/86/556767486.db2.gz YPYRZFKQVOHZNC-UHFFFAOYSA-N 1 0 433.600 4.792 40 0 IJABRO Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000001353350 556781502 /nfs/dbraw/zinc/78/15/02/556781502.db2.gz NLSJEKQTIIIWBE-UHFFFAOYSA-N 1 0 438.959 4.620 40 0 IJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1 ZINC000001371574 556784430 /nfs/dbraw/zinc/78/44/30/556784430.db2.gz KDBIDHRAHDXKKU-QHCPKHFHSA-N 1 0 432.568 4.663 40 0 IJABRO Cc1cccc(C)c1NC(=O)[C@@H](C)[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 ZINC000001380593 556796565 /nfs/dbraw/zinc/79/65/65/556796565.db2.gz SYYXOAZZJFXVEI-MRXNPFEDSA-N 1 0 445.489 4.731 40 0 IJABRO COc1ccc([C@H]2CN(C(=O)C3CCC3)[C@@H]3CC[N@H+](Cc4cccc(F)c4F)C[C@@H]32)cc1 ZINC000019557738 556799713 /nfs/dbraw/zinc/79/97/13/556799713.db2.gz IENUCMFLDDRVGN-CQOQZXRMSA-N 1 0 440.534 4.590 40 0 IJABRO COc1ccccc1C[NH+]1CCC([C@@H](NC(=O)c2cccc(F)c2)c2ccccn2)CC1 ZINC000019570108 556810173 /nfs/dbraw/zinc/81/01/73/556810173.db2.gz VJEFMTMLIVUOOR-RUZDIDTESA-N 1 0 433.527 4.613 40 0 IJABRO COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC[NH+]2CCCCC2)cc1 ZINC000008446276 556841966 /nfs/dbraw/zinc/84/19/66/556841966.db2.gz CDHRQULCDNOWBM-UHFFFAOYSA-N 1 0 438.597 4.741 40 0 IJABRO Cc1cccc(CNc2n[nH]c3nc([C@H]4CCC[N@H+](Cc5ccccc5C)C4)ccc23)n1 ZINC000019742751 556886729 /nfs/dbraw/zinc/88/67/29/556886729.db2.gz UBBUDCKUKRELRA-NRFANRHFSA-N 1 0 426.568 4.961 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@@H]([C@H](NC(=O)Cc2ccccc2)c2ccccn2)C1 ZINC000072330483 556905768 /nfs/dbraw/zinc/90/57/68/556905768.db2.gz QXFYHGYGINJKEF-KCWPFWIISA-N 1 0 443.591 4.711 40 0 IJABRO O=C(Cc1ccccc1)N[C@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2cccc(F)c2F)C1 ZINC000072330480 556905791 /nfs/dbraw/zinc/90/57/91/556905791.db2.gz DFWWUGIMIGGTDE-RLWLMLJZSA-N 1 0 435.518 4.672 40 0 IJABRO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)cc2C)N[C@@H](c2ccccc2)C1C(=O)OCC ZINC000408988093 556910679 /nfs/dbraw/zinc/91/06/79/556910679.db2.gz GWEAZYWTWPXIKI-QFIPXVFZSA-N 1 0 437.565 4.513 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](Cc3ccc4[nH]ccc4c3)C2)ncc1C(=O)Nc1ccccc1 ZINC000019765995 556911079 /nfs/dbraw/zinc/91/10/79/556911079.db2.gz XKYFPFQPXBJRLR-NRFANRHFSA-N 1 0 425.536 4.898 40 0 IJABRO c1csc(-c2nc(NC3CC[NH+](Cc4ccccc4)CC3)ncc2-c2cnccn2)c1 ZINC000072340280 556912306 /nfs/dbraw/zinc/91/23/06/556912306.db2.gz ZWLLKPGTVYTLIM-UHFFFAOYSA-N 1 0 428.565 4.739 40 0 IJABRO C[NH+]1CCC(C(=O)N2CCC[C@H](c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)C2)CC1 ZINC000072350410 556920702 /nfs/dbraw/zinc/92/07/02/556920702.db2.gz BXWPWIFORPLIRV-FQEVSTJZSA-N 1 0 445.529 4.739 40 0 IJABRO COc1ccc(C(C)(C)C(=O)N2CCC[C@H](c3cc(Nc4cnccn4)cc(C)[nH+]3)C2)cc1 ZINC000072375070 556950272 /nfs/dbraw/zinc/95/02/72/556950272.db2.gz GQJYERDRKZYTFP-IBGZPJMESA-N 1 0 445.567 4.616 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@H](c3cc(Nc4ccccn4)cc(C)n3)C2)cc1CO ZINC000072375047 556950283 /nfs/dbraw/zinc/95/02/83/556950283.db2.gz RTJSJFOHHYCXNE-NRFANRHFSA-N 1 0 432.568 4.799 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cc(Nc4ccccn4)cc(C)n3)C2)cc1CO ZINC000072375048 556950571 /nfs/dbraw/zinc/95/05/71/556950571.db2.gz RTJSJFOHHYCXNE-OAQYLSRUSA-N 1 0 432.568 4.799 40 0 IJABRO COc1cc2c(cc1C[NH+]1CCC([C@H](NC(=O)C(C)(C)C)c3nccs3)CC1)CCC2 ZINC000072394601 556965916 /nfs/dbraw/zinc/96/59/16/556965916.db2.gz IFPXAOUUIKFRHF-QFIPXVFZSA-N 1 0 441.641 4.756 40 0 IJABRO CC(C)[N@@H+]1CCc2c(nc([C@H]3CCCN3C(=O)[C@@H](c3ccccc3)C3CCCC3)[nH]c2=O)C1 ZINC000072398784 556970624 /nfs/dbraw/zinc/97/06/24/556970624.db2.gz QLOBMSMQOHMTDO-RPWUZVMVSA-N 1 0 448.611 4.586 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006193344 557148360 /nfs/dbraw/zinc/14/83/60/557148360.db2.gz FBMSFCIZCSDEQI-UHFFFAOYSA-N 1 0 440.588 4.516 40 0 IJABRO COCCN(C)c1nc(C2CC[NH+](Cc3ccc(F)cc3)CC2)cc2c1ncn2C(C)C ZINC000096100030 557169429 /nfs/dbraw/zinc/16/94/29/557169429.db2.gz JIMKIHVWZRWFAB-UHFFFAOYSA-N 1 0 439.579 4.614 40 0 IJABRO Cc1cnc(Nc2cccc(C3CC[NH+](CC(=O)N(C)C4CCCCC4)CC3)n2)s1 ZINC000585262476 557202195 /nfs/dbraw/zinc/20/21/95/557202195.db2.gz APMXXQUUTPARBO-UHFFFAOYSA-N 1 0 427.618 4.561 40 0 IJABRO COC1CCC(Cc2cccc(-c3cccc(F)c3)c2)(C(=O)NC2CC[NH+](C)CC2)CC1 ZINC000585263312 557203996 /nfs/dbraw/zinc/20/39/96/557203996.db2.gz VOEJTDXXPPDFCE-UHFFFAOYSA-N 1 0 438.587 4.821 40 0 IJABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)cc2)C1 ZINC000219242052 557232774 /nfs/dbraw/zinc/23/27/74/557232774.db2.gz JHYJCGKJHIDDHC-KRWDZBQOSA-N 1 0 438.959 4.894 40 0 IJABRO Cc1ccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4ccc(Cl)cc4)CC3)n2)cc1 ZINC000219414197 557243399 /nfs/dbraw/zinc/24/33/99/557243399.db2.gz COGLEHSADSFJIK-UHFFFAOYSA-N 1 0 438.959 4.569 40 0 IJABRO COc1cc(C[N@H+]2C[C@@H](c3ccccc3)[C@H](c3cc(C(F)F)n[nH]3)C2)cc(OC)c1OC ZINC000057773945 557263402 /nfs/dbraw/zinc/26/34/02/557263402.db2.gz QVPNYPHHOFNTAL-ZWKOTPCHSA-N 1 0 443.494 4.756 40 0 IJABRO CNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)CCC[NH+]2CCCC2)CC1 ZINC000100657932 557267839 /nfs/dbraw/zinc/26/78/39/557267839.db2.gz NGZVMERTMYCBPY-KDURUIRLSA-N 1 0 441.641 4.527 40 0 IJABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498494 557328183 /nfs/dbraw/zinc/32/81/83/557328183.db2.gz RIWFLLIIDRWIEI-JOCHJYFZSA-N 1 0 436.604 4.720 40 0 IJABRO CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCC[N@H+](Cc2cc3ccccc3o2)C1 ZINC000072344832 557376898 /nfs/dbraw/zinc/37/68/98/557376898.db2.gz WXDLILUMUVZNAW-NRFANRHFSA-N 1 0 428.536 4.808 40 0 IJABRO CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCC[N@H+](Cc2ccnc3ccccc23)C1 ZINC000072344812 557377022 /nfs/dbraw/zinc/37/70/22/557377022.db2.gz JYHMCSHQHGMRRK-QFIPXVFZSA-N 1 0 439.563 4.610 40 0 IJABRO COCCNC(=O)c1sc2ccccc2c1[C@H]1CC[N@H+](Cc2cccc3cccnc32)C1 ZINC000072352451 557387063 /nfs/dbraw/zinc/38/70/63/557387063.db2.gz KZZULRPOLYQSQE-IBGZPJMESA-N 1 0 445.588 4.815 40 0 IJABRO COc1ccc(C)cc1C[N@@H+]1CCC[C@H]([C@@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000014001510 557417620 /nfs/dbraw/zinc/41/76/20/557417620.db2.gz LOIOGLKPSFDZTF-NZQKXSOJSA-N 1 0 435.593 4.843 40 0 IJABRO Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)o2)cc1 ZINC000223262933 557452404 /nfs/dbraw/zinc/45/24/04/557452404.db2.gz UDGBTSORLGULBA-FGZHOGPDSA-N 1 0 438.622 4.668 40 0 IJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1C1CCCCC1 ZINC000223264289 557452546 /nfs/dbraw/zinc/45/25/46/557452546.db2.gz KOPDWSQQYCYKRW-XZOQPEGZSA-N 1 0 425.646 4.539 40 0 IJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1C1CCCCC1 ZINC000223264177 557452628 /nfs/dbraw/zinc/45/26/28/557452628.db2.gz KOPDWSQQYCYKRW-DHIUTWEWSA-N 1 0 425.646 4.539 40 0 IJABRO Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)o1 ZINC000223287402 557456058 /nfs/dbraw/zinc/45/60/58/557456058.db2.gz NLZCSNGGIMALJO-FGZHOGPDSA-N 1 0 441.000 4.838 40 0 IJABRO Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)o2)cc1Cl ZINC000223288024 557456243 /nfs/dbraw/zinc/45/62/43/557456243.db2.gz CVNGFBDETFPBRX-FCHUYYIVSA-N 1 0 441.000 4.838 40 0 IJABRO COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)c1 ZINC000223560428 557485896 /nfs/dbraw/zinc/48/58/96/557485896.db2.gz FGYTXNZHSMCEAN-LJQANCHMSA-N 1 0 430.548 4.753 40 0 IJABRO CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000223788613 557513412 /nfs/dbraw/zinc/51/34/12/557513412.db2.gz UXEBMYZFAIREHP-ZEQRLZLVSA-N 1 0 441.560 4.843 40 0 IJABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2nnc(SCc3ccccc3)s2)CC1 ZINC000224082335 557557897 /nfs/dbraw/zinc/55/78/97/557557897.db2.gz TWFAQLNXFUWUTO-UHFFFAOYSA-N 1 0 438.622 4.990 40 0 IJABRO CCNc1nc(C)c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4[NH2+][C@H]3Cc2ccccc2)s1 ZINC000257207075 568668345 /nfs/dbraw/zinc/66/83/45/568668345.db2.gz BGFPBVHFEPOPPC-ZAZYSFHNSA-N 1 0 438.641 4.630 40 0 IJABRO Cc1cc(C(=O)N(C)C)nc([C@]2(C)CCC[N@H+](Cc3cccc(-c4cccc(F)c4)c3)C2)n1 ZINC000257216312 568672551 /nfs/dbraw/zinc/67/25/51/568672551.db2.gz CTZFPAFPLUOICF-HHHXNRCGSA-N 1 0 446.570 4.847 40 0 IJABRO CCc1nc(C)c(C(=O)N2CC[C@H](c3cc(Nc4nc(C)c(C)s4)cc(C)[nH+]3)C2)o1 ZINC000257220136 568674423 /nfs/dbraw/zinc/67/44/23/568674423.db2.gz DJRQABFJYZUJJH-INIZCTEOSA-N 1 0 425.558 4.695 40 0 IJABRO COCCC(=O)N1Cc2ccccc2OC2(CCC([N@H+](C)CC3CCCCC3)CC2)C1 ZINC000257254738 568690692 /nfs/dbraw/zinc/69/06/92/568690692.db2.gz KELPUCWKVOIEIO-UHFFFAOYSA-N 1 0 428.617 4.638 40 0 IJABRO COc1cccc(Nc2cc(C)[nH+]c([C@H]3CCN(C(=O)c4c(OC)cccc4OC)C3)c2)c1 ZINC000257271698 568698642 /nfs/dbraw/zinc/69/86/42/568698642.db2.gz MZKJFRKHQBUGJE-SFHVURJKSA-N 1 0 447.535 4.789 40 0 IJABRO CC1(C)CCCN(C(=O)[C@@H]2C[C@H](c3ccn(-c4ccccc4)n3)[C@H](c3cccc(F)c3)[NH2+]2)C1 ZINC000257282432 568703319 /nfs/dbraw/zinc/70/33/19/568703319.db2.gz OTTOSCFNUZCGML-VJTSUQJLSA-N 1 0 446.570 4.847 40 0 IJABRO Cc1ccccc1C[N@@H+]1CCC[C@H](c2nc(C)c(CC(=O)NC3CCCCC3)c(C)n2)C1 ZINC000257285906 568704812 /nfs/dbraw/zinc/70/48/12/568704812.db2.gz PJJRNASKHYHWOK-QHCPKHFHSA-N 1 0 434.628 4.773 40 0 IJABRO Cc1ccc2[nH]nc(C(=O)N3CCC[C@@H](c4cc(Nc5nccs5)cc(C)[nH+]4)C3)c2c1 ZINC000257321205 568720470 /nfs/dbraw/zinc/72/04/70/568720470.db2.gz WAPGGBDPXTYLAL-MRXNPFEDSA-N 1 0 432.553 4.795 40 0 IJABRO O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000261828135 568735884 /nfs/dbraw/zinc/73/58/84/568735884.db2.gz BDVFQIOWTQUFQE-AALWMKDKSA-N 1 0 426.491 4.734 40 0 IJABRO Cc1cc(OC[C@@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(C)c1Cl ZINC000026780720 568738917 /nfs/dbraw/zinc/73/89/17/568738917.db2.gz NOMMCXMTZNAAHY-IBGZPJMESA-N 1 0 442.909 4.538 40 0 IJABRO Cc1nc2c(n1C(C)C)CN(C(=O)c1ccco1)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306130153 568766230 /nfs/dbraw/zinc/76/62/30/568766230.db2.gz IXQUMKMSRGNZMJ-UHFFFAOYSA-N 1 0 432.568 4.555 40 0 IJABRO O=C1N(CC2CC2)CC[C@]12C[N@@H+](C(c1ccccc1)c1ccccc1)C[C@@H]2c1cccnc1 ZINC000306136950 568769753 /nfs/dbraw/zinc/76/97/53/568769753.db2.gz QHGPRPYRTHWFAX-GGXMVOPNSA-N 1 0 437.587 4.899 40 0 IJABRO O=C1N(Cc2ccccc2)CCC[C@]12C[N@H+](CCc1ccccc1)C[C@H]2c1nccs1 ZINC000306137957 568770273 /nfs/dbraw/zinc/77/02/73/568770273.db2.gz RLBAMKILNFNPMV-JYFHCDHNSA-N 1 0 431.605 4.594 40 0 IJABRO O=C1N(Cc2ccccc2)CCC[C@]12C[N@H+](CCc1ccccc1)C[C@@H]2c1nccs1 ZINC000306137959 568770368 /nfs/dbraw/zinc/77/03/68/568770368.db2.gz RLBAMKILNFNPMV-ZEQKJWHPSA-N 1 0 431.605 4.594 40 0 IJABRO C[NH+](C)CCCNc1nc(Nc2c(Cl)cccc2C(F)(F)F)cc(-c2ccccc2)n1 ZINC000329049579 568810514 /nfs/dbraw/zinc/81/05/14/568810514.db2.gz UQRFJFGNWCNOEU-UHFFFAOYSA-N 1 0 449.908 4.767 40 0 IJABRO COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2cccc(C)c2)C1 ZINC000019234969 569226167 /nfs/dbraw/zinc/22/61/67/569226167.db2.gz BSULTUGJESCVLW-BKMJKUGQSA-N 1 0 429.564 4.782 40 0 IJABRO CC(C)[N@@H+]1CCc2c(nc([C@@H]3CCCN3C(=O)[C@H](c3ccccc3)C3CCCC3)[nH]c2=O)C1 ZINC000019448377 569226630 /nfs/dbraw/zinc/22/66/30/569226630.db2.gz QLOBMSMQOHMTDO-BJKOFHAPSA-N 1 0 448.611 4.586 40 0 IJABRO COc1ccc(C[N@@H+]2CC[C@@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)cc1OC ZINC000019705138 569233958 /nfs/dbraw/zinc/23/39/58/569233958.db2.gz DAEFMKJNCMOGLM-QGZVFWFLSA-N 1 0 427.932 4.649 40 0 IJABRO Cc1nc([C@@]2(O)CCC[N@@H+](C3CCOCC3)CC2)sc1COc1ccc(Cl)cc1 ZINC000019705354 569234165 /nfs/dbraw/zinc/23/41/65/569234165.db2.gz VSZZNIVVOYXQMD-JOCHJYFZSA-N 1 0 437.005 4.536 40 0 IJABRO COc1cccc(OC)c1-c1cnc(N(C)C)nc1C1CC[NH+](CCc2ccccc2)CC1 ZINC000019694176 569326617 /nfs/dbraw/zinc/32/66/17/569326617.db2.gz JTBFUWXQOKLZSH-UHFFFAOYSA-N 1 0 446.595 4.649 40 0 IJABRO Fc1ccc(OCCc2cc([C@@H]3CCC[N@@H+]3Cc3ccc4nccnc4c3)[nH]n2)cc1F ZINC000019695867 569326781 /nfs/dbraw/zinc/32/67/81/569326781.db2.gz RMKDOABBZQPXSX-DEOSSOPVSA-N 1 0 435.478 4.590 40 0 IJABRO CCN(C(=O)c1ccc(C)c(-n2cccn2)c1)[C@H]1CCO[C@@H](c2ccc(C[NH+](C)C)cc2)C1 ZINC000019711800 569327635 /nfs/dbraw/zinc/32/76/35/569327635.db2.gz AYUIJUGKKOPZAP-AZGAKELHSA-N 1 0 446.595 4.625 40 0 IJABRO C/C(=C\c1ccccc1)C[N@@H+]1CCC[C@H](c2ncc(C(=O)NCc3ccccc3)c(C)n2)C1 ZINC000019763520 569328862 /nfs/dbraw/zinc/32/88/62/569328862.db2.gz UUVVAGFSTLWDDU-JYACYGOOSA-N 1 0 440.591 4.998 40 0 IJABRO Cc1cc(Cn2cc3c4c2cccc4[C@H](CC(C)C)[NH2+][C@H](C(=O)N2CCCCCC2)C3)no1 ZINC000049171934 291392864 /nfs/dbraw/zinc/39/28/64/291392864.db2.gz LMUXJPODODYQTQ-ZEQRLZLVSA-N 1 0 448.611 4.990 40 0 biogenic,in-vitro IJABRO COc1ccc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(-c5ccc(SC)cc5)c43)C2)cc1 ZINC000004258740 291391741 /nfs/dbraw/zinc/39/17/41/291391741.db2.gz HOGJZZWUPMUDRS-PZJWPPBQSA-N 1 0 432.589 4.865 40 0 biogenic,in-vitro IJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1C1CCCCC1 ZINC000223222275 193953913 /nfs/dbraw/zinc/95/39/13/193953913.db2.gz MYURDWLKHCOWMZ-BJKOFHAPSA-N 1 0 439.673 4.929 40 0 IJABRO O=C(c1cccc(C(F)(F)F)c1)N1C[C@H]2CCC[N@H+](Cc3ccnc4ccccc34)[C@H]2C1 ZINC000012144165 526752226 /nfs/dbraw/zinc/75/22/26/526752226.db2.gz ICHSLBXTXRIIFR-XXBNENTESA-N 1 0 439.481 4.990 40 0 IJABRO Cc1nc2cc(C(F)(F)F)ccc2n1C1CC[NH+](CC(=O)N2[C@H](C)CCC[C@@H]2C)CC1 ZINC000012640248 527119516 /nfs/dbraw/zinc/11/95/16/527119516.db2.gz JWPPTNGTWUKSGL-IYBDPMFKSA-N 1 0 436.522 4.790 40 0 IJABRO O=C(c1ccccc1Br)N1CCC2(CC1)CC[NH+](Cc1ccccc1)CC2 ZINC000408611528 555976972 /nfs/dbraw/zinc/97/69/72/555976972.db2.gz SWFQIRJDMXHWMP-UHFFFAOYSA-N 1 0 427.386 4.968 40 0 IJABRO O=C(O[C@H]1CCC[N@H+](C/C=C/c2ccccc2)C1)C(O)(c1ccccc1)c1ccccc1 ZINC000008628016 556193880 /nfs/dbraw/zinc/19/38/80/556193880.db2.gz PGZLDLPELYXORR-MQVOTRGWSA-N 1 0 427.544 4.644 40 0 IJABRO O=C(Nc1ccccc1C(=O)N1CCCCCC1)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000030941745 556516195 /nfs/dbraw/zinc/51/61/95/556516195.db2.gz WLHPDKDPQRABSR-OAQYLSRUSA-N 1 0 437.559 4.693 40 0 IJABRO CCOc1cc(C[NH2+]C[C@H]2CCCO2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688487 556626414 /nfs/dbraw/zinc/62/64/14/556626414.db2.gz PCBKMBMVSAPPBH-GOSISDBHSA-N 1 0 438.337 4.835 40 0 IJABRO COc1ccc2c(c1)[C@@H](NC(=O)C1CC[NH+](Cc3ccc(Cl)cc3)CC1)CC(C)(C)O2 ZINC000044855527 556672044 /nfs/dbraw/zinc/67/20/44/556672044.db2.gz UCKVMRVRLLIJOL-QFIPXVFZSA-N 1 0 442.987 4.979 40 0 IJABRO CC[C@@H](NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1)c1ccc(OC)c(OC)c1 ZINC000044856828 556672550 /nfs/dbraw/zinc/67/25/50/556672550.db2.gz PAZYFFYIOMPESS-OAQYLSRUSA-N 1 0 430.976 4.837 40 0 IJABRO O=C(C1CCCCC1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCCC1)C2 ZINC000019014691 556691796 /nfs/dbraw/zinc/69/17/96/556691796.db2.gz HBXKFOJACRACFF-JOCHJYFZSA-N 1 0 426.605 4.507 40 0 IJABRO COc1ccccc1-c1ccc(C[N@@H+]2CCC[C@H]([C@@H](NC(C)=O)c3nccs3)C2)cc1 ZINC000019020990 556693627 /nfs/dbraw/zinc/69/36/27/556693627.db2.gz QLGIEBAFAJBLPT-XUZZJYLKSA-N 1 0 435.593 4.908 40 0 IJABRO C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)[NH2+][C@@H]1CCCC[C@@H]2N3C(=O)c1nccc2ccccc21 ZINC000257214736 556703070 /nfs/dbraw/zinc/70/30/70/556703070.db2.gz CNFICXVSMRJBBD-KAUKRTNFSA-N 1 0 425.576 4.981 40 0 IJABRO C[C@H]1CCCC[N@@H+]1CCNC(=O)C1(Cc2cccc(-c3ccc(F)cc3)c2)CCOCC1 ZINC000257229297 556708921 /nfs/dbraw/zinc/70/89/21/556708921.db2.gz FXNWDTIDERCVJW-NRFANRHFSA-N 1 0 438.587 4.823 40 0 IJABRO Cc1cccc(C[N@H+]2CCC[C@@](Cc3ccccc3-c3cccnc3)(C(=O)NC(C)C)C2)n1 ZINC000019236193 556720872 /nfs/dbraw/zinc/72/08/72/556720872.db2.gz VIRBOBNXBYOXGG-NDEPHWFRSA-N 1 0 442.607 4.802 40 0 IJABRO Cc1cc2cc(CN(CC[NH+](C)C)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1C ZINC000000880665 556732624 /nfs/dbraw/zinc/73/26/24/556732624.db2.gz UFJQMPHVQXMKEO-UHFFFAOYSA-N 1 0 443.016 4.559 40 0 IJABRO FC(F)(F)c1cc(-c2cccs2)nc2cc([C@H]3CC[N@H+](Cc4ccncc4)C3)nn21 ZINC000019344234 556742078 /nfs/dbraw/zinc/74/20/78/556742078.db2.gz OJBRWNKSVQAHEX-HNNXBMFYSA-N 1 0 429.471 4.861 40 0 IJABRO O=C(CCC[NH+]1CCCC1)N1CCC[C@H](c2nc(Nc3ccccc3)n3ccsc23)C1 ZINC000019373363 556750251 /nfs/dbraw/zinc/75/02/51/556750251.db2.gz OOLCNTPNHQJAFB-IBGZPJMESA-N 1 0 437.613 4.721 40 0 IJABRO O[C@@H](C[NH+]1CCC2(CC1)C[C@H](O)c1cc(F)ccc1O2)c1ccc(-c2ccccc2)cc1 ZINC000019374117 556750717 /nfs/dbraw/zinc/75/07/17/556750717.db2.gz IBBIIRIHQGVBQY-DQEYMECFSA-N 1 0 433.523 4.877 40 0 IJABRO COc1ccc2c(c1)c(C[NH+]1CCC(NC(C)=O)(c3ccccc3F)CC1)cn2C(C)C ZINC000019454788 556764975 /nfs/dbraw/zinc/76/49/75/556764975.db2.gz MCWKEHZSDDSZNC-UHFFFAOYSA-N 1 0 437.559 4.997 40 0 IJABRO C[C@@H]1Cc2cc(C[NH+]3CCC([C@@H](NC(=O)c4cccs4)c4ccccn4)CC3)ccc2O1 ZINC000019498177 556770564 /nfs/dbraw/zinc/77/05/64/556770564.db2.gz USYBJAWRWPWPSO-IQGLISFBSA-N 1 0 447.604 4.850 40 0 IJABRO CCc1cc(C(F)(F)F)c2c(n1)onc2[C@H]1CCC[N@H+](Cc2ccc(OC)c(CO)c2)C1 ZINC000019522014 556778917 /nfs/dbraw/zinc/77/89/17/556778917.db2.gz JUSLJYKMPXBNHA-HNNXBMFYSA-N 1 0 449.473 4.685 40 0 IJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1 ZINC000001371107 556783813 /nfs/dbraw/zinc/78/38/13/556783813.db2.gz GIKNDLOZCXRWCS-HSZRJFAPSA-N 1 0 432.568 4.663 40 0 IJABRO COc1ccc([C@@H]2CN(C(=O)C3CCC3)[C@H]3CC[N@H+](Cc4ccc(F)c(F)c4)C[C@@H]23)cc1 ZINC000019557304 556799794 /nfs/dbraw/zinc/79/97/94/556799794.db2.gz PPYJAXIAFCBSSY-HWBMXIPRSA-N 1 0 440.534 4.590 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c43)C2)c1OC ZINC000019568907 556808926 /nfs/dbraw/zinc/80/89/26/556808926.db2.gz ZWLQZTTUAMQSDP-CQSZACIVSA-N 1 0 435.446 4.947 40 0 IJABRO COc1ccc(C[NH+]2CCC(c3noc4nc(C)cc(C(F)(F)F)c43)CC2)cc1OC ZINC000019569119 556809371 /nfs/dbraw/zinc/80/93/71/556809371.db2.gz OVDDNIDIQSLMOM-UHFFFAOYSA-N 1 0 435.446 4.947 40 0 IJABRO Cc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 ZINC000006245249 556830848 /nfs/dbraw/zinc/83/08/48/556830848.db2.gz HKUWLJKZZDQZQX-UHFFFAOYSA-N 1 0 436.625 4.604 40 0 IJABRO Cc1nn(C(C)C)c(C)c1C[N@H+]1CC[C@H](c2cc(C(=O)NC(C)C)c3ccccc3n2)C1 ZINC000019761752 556905302 /nfs/dbraw/zinc/90/53/02/556905302.db2.gz LGUXFZCFSXMHDW-FQEVSTJZSA-N 1 0 433.600 4.757 40 0 IJABRO CC(C)(C)c1n[nH]cc1C[N@@H+]1CCC[C@@H]([C@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 ZINC000072330519 556906174 /nfs/dbraw/zinc/90/61/74/556906174.db2.gz VYSXRRGDFPSZTF-XXBNENTESA-N 1 0 449.574 4.625 40 0 IJABRO COc1ccc(CN2C(=O)CCc3c(C)nc(C4CC[NH+](C5CCCCC5)CC4)nc32)cc1 ZINC000072355727 556930574 /nfs/dbraw/zinc/93/05/74/556930574.db2.gz OBIXMHVUCOFRLX-UHFFFAOYSA-N 1 0 448.611 4.785 40 0 IJABRO CC(=O)Nc1ccc(C[N@@H+]2CCCCC[C@H]2Cc2c3ccccc3sc2C(N)=O)cc1 ZINC000072370748 556936377 /nfs/dbraw/zinc/93/63/77/556936377.db2.gz RTUYXPRNKPDULF-FQEVSTJZSA-N 1 0 435.593 4.946 40 0 IJABRO Fc1ccc(OCCc2cc([C@@H]3CC[N@H+](Cc4ccc5ncccc5c4)C3)[nH]n2)cc1F ZINC000072371482 556938985 /nfs/dbraw/zinc/93/89/85/556938985.db2.gz SKKKUVQDSOJMEJ-LJQANCHMSA-N 1 0 434.490 4.847 40 0 IJABRO COCCn1c(C)c(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ncccn3)n2)c2ccccc21 ZINC000072375780 556952877 /nfs/dbraw/zinc/95/28/77/556952877.db2.gz CXBXDJWBTQLUTE-DEOSSOPVSA-N 1 0 442.567 4.862 40 0 IJABRO CNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)CCC[NH+]2CCCC2)CC1 ZINC000257273532 556992571 /nfs/dbraw/zinc/99/25/71/556992571.db2.gz NGZVMERTMYCBPY-WGSAOQKQSA-N 1 0 441.641 4.527 40 0 IJABRO O=C(COc1cccc(Cl)c1)N1CCC[C@@]2(CCC[N@H+]2Cc2cccc(F)c2)CC1 ZINC000585099961 557034464 /nfs/dbraw/zinc/03/44/64/557034464.db2.gz BIEYKFDKWZZFBW-XMMPIXPASA-N 1 0 430.951 4.905 40 0 IJABRO Cc1ccccc1C[NH+]1CCC(Cc2ccccc2-c2cccnc2)(C(=O)N(C)C)CC1 ZINC000585166196 557128868 /nfs/dbraw/zinc/12/88/68/557128868.db2.gz XLHVWHNNNLTSHQ-UHFFFAOYSA-N 1 0 427.592 4.970 40 0 IJABRO CNC(=O)C1(Cc2ccccc2-c2cccnc2)CC[NH+](C[C@@H](C)c2ccccc2)CC1 ZINC000585166186 557128914 /nfs/dbraw/zinc/12/89/14/557128914.db2.gz OZNHZARCXRHHPN-JOCHJYFZSA-N 1 0 427.592 4.923 40 0 IJABRO S=C(Nc1ccccc1)N(C[C@@H]1[NH2+]CCc2ccccc21)C(=S)Nc1ccccc1 ZINC000024717076 557160754 /nfs/dbraw/zinc/16/07/54/557160754.db2.gz LUIPAYGZPOPPIA-QFIPXVFZSA-N 1 0 432.618 4.969 40 0 IJABRO COc1ccc(C[NH+]2CCC3(CC2)C[C@@H](CC(=O)NCC(C)C)c2ccccc2O3)cc1 ZINC000096053520 557166862 /nfs/dbraw/zinc/16/68/62/557166862.db2.gz RQJAPPBEIGJIHE-JOCHJYFZSA-N 1 0 436.596 4.758 40 0 IJABRO COc1cc(C[NH2+]Cc2ccc(F)cc2)cc(Br)c1OCc1cccnc1 ZINC000022107344 557177409 /nfs/dbraw/zinc/17/74/09/557177409.db2.gz XHFWCHCQSSEVHE-UHFFFAOYSA-N 1 0 431.305 4.861 40 0 IJABRO COc1cc(C[NH2+]CCc2ccccc2F)cc(Br)c1OCc1cccnc1 ZINC000022107312 557177616 /nfs/dbraw/zinc/17/76/16/557177616.db2.gz LBWBXZPVUCKAJM-UHFFFAOYSA-N 1 0 445.332 4.903 40 0 IJABRO COC1CCC(Cc2ccnc(-c3cccc(C)c3C)c2)(C(=O)NC2CC[NH+](C)CC2)CC1 ZINC000585263087 557203692 /nfs/dbraw/zinc/20/36/92/557203692.db2.gz JMCUIKQQLSONFD-UHFFFAOYSA-N 1 0 449.639 4.694 40 0 IJABRO CC(C)(C)[C@H]1CC[C@](O)(C[N@@H+]2[C@@H](c3ccccc3)C[C@]3(C)[C@H]2CCC[C@H](O)[C@@H]3O)CC1 ZINC000585283324 557222804 /nfs/dbraw/zinc/22/28/04/557222804.db2.gz NFWNTLYKJDGYBV-LPKPSGCPSA-N 1 0 429.645 4.681 40 0 IJABRO O[C@]1(COc2ccc(F)c(Cl)c2)COCC[N@@H+]([C@H]2CC[C@H](c3ccccc3)CC2)C1 ZINC000585284337 557224076 /nfs/dbraw/zinc/22/40/76/557224076.db2.gz XAGFDKXYESYMJV-SKPFHBQLSA-N 1 0 433.951 4.648 40 0 IJABRO Cc1cc(C)nc(Nc2cc(C)[nH+]c([C@H]3CCCN(C(=O)/C=C/c4ccccc4)C3)c2)n1 ZINC000585292060 557229913 /nfs/dbraw/zinc/22/99/13/557229913.db2.gz JKZPWZJQSPDNNV-LEQVUBRHSA-N 1 0 427.552 4.960 40 0 IJABRO Cc1cc(C)nc(Nc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)/C=C/c4ccccc4)C3)c2)n1 ZINC000585292066 557230016 /nfs/dbraw/zinc/23/00/16/557230016.db2.gz JKZPWZJQSPDNNV-VDZCTEQFSA-N 1 0 427.552 4.960 40 0 IJABRO O=C(NCc1nc(-c2ccc(Cl)cc2)no1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000219413911 557243417 /nfs/dbraw/zinc/24/34/17/557243417.db2.gz JCNKTKFHMIOYNY-UHFFFAOYSA-N 1 0 445.350 4.572 40 0 IJABRO CNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](C[NH2+]Cc2cccnc2N(C)C)CC1 ZINC000100657942 557267820 /nfs/dbraw/zinc/26/78/20/557267820.db2.gz LLCARWOLICPJRZ-HDICACEKSA-N 1 0 436.625 4.786 40 0 IJABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)cc2c1 ZINC000013500280 557323952 /nfs/dbraw/zinc/32/39/52/557323952.db2.gz ISWOASVLDXGALB-QFIPXVFZSA-N 1 0 436.604 4.720 40 0 IJABRO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499274 557328618 /nfs/dbraw/zinc/32/86/18/557328618.db2.gz XYEAINNZBUVRGI-QFIPXVFZSA-N 1 0 436.604 4.864 40 0 IJABRO C[C@@H](NC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)c1ccc2c(c1)OCCO2 ZINC000222656442 557369381 /nfs/dbraw/zinc/36/93/81/557369381.db2.gz JAKGMNLQPZPHFG-LJQANCHMSA-N 1 0 428.532 4.507 40 0 IJABRO CC(C)[N@@H+]1CCC[C@H](c2cccc(CC3(C(=O)NCCc4ccccc4)CCOCC3)c2)C1 ZINC000072372245 557388462 /nfs/dbraw/zinc/38/84/62/557388462.db2.gz KQDWKMACJWGCBB-MHZLTWQESA-N 1 0 448.651 4.973 40 0 IJABRO Cc1ccccc1-c1cc(=O)[nH]c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000014608500 557448605 /nfs/dbraw/zinc/44/86/05/557448605.db2.gz SSCSRUVYDSITHR-UHFFFAOYSA-N 1 0 436.559 4.657 40 0 IJABRO C[C@@H]1CCCC[N@@H+]1C[C@@]1(C)COc2c(Br)cc(Br)cc2C1=O ZINC000016608973 557474939 /nfs/dbraw/zinc/47/49/39/557474939.db2.gz LPOZMPDPRTXQTO-DIFFPNOSSA-N 1 0 431.168 4.667 40 0 IJABRO CCOc1c(Br)cc(Br)cc1C[NH2+]CCc1ccc(OC)cc1 ZINC000016688076 557475129 /nfs/dbraw/zinc/47/51/29/557475129.db2.gz KSWHAAPZDABTNF-UHFFFAOYSA-N 1 0 443.179 4.951 40 0 IJABRO O=C(Nc1ccc(OCC[NH+]2CCCCCC2)cc1)C1(c2ccccc2F)CCOCC1 ZINC000225571665 557744610 /nfs/dbraw/zinc/74/46/10/557744610.db2.gz QGGMCZPFDFMYSQ-UHFFFAOYSA-N 1 0 440.559 4.767 40 0 IJABRO O=C(Nc1ccc(OCCC[NH+]2CCCC2)cc1)C1(c2ccccc2Cl)CCOCC1 ZINC000225577524 557745921 /nfs/dbraw/zinc/74/59/21/557745921.db2.gz YQTGXXOHIJKPSR-UHFFFAOYSA-N 1 0 442.987 4.892 40 0 IJABRO O=C(NCCCNc1ccnc2cc(Cl)ccc21)[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000225902190 557789546 /nfs/dbraw/zinc/78/95/46/557789546.db2.gz BMVHSNLKXVZXQP-HXUWFJFHSA-N 1 0 436.987 4.719 40 0 IJABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CSc2ccccc2)on1)NCc1cccs1 ZINC000015673529 560230643 /nfs/dbraw/zinc/23/06/43/560230643.db2.gz GRMHWDCGUKTXMK-ROUUACIJSA-N 1 0 441.622 4.503 40 0 biogenic,in-vitro IJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCOC[C@H](Cc2ccc3ccoc3c2)C1 ZINC000257237457 568682534 /nfs/dbraw/zinc/68/25/34/568682534.db2.gz HGOFCZLYRYZGCI-JOCHJYFZSA-N 1 0 432.564 4.750 40 0 IJABRO COc1cccc(Cc2ccc([C@@H]3CCC[N@H+](CC(=O)N(C)C4CCCCC4)C3)nc2)c1 ZINC000257253441 568690201 /nfs/dbraw/zinc/69/02/01/568690201.db2.gz JYYIGRKVFBXIBW-HSZRJFAPSA-N 1 0 435.612 4.652 40 0 IJABRO COc1ccc(C[NH+](C)C)cc1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(=O)CC(C)C ZINC000257267147 568696430 /nfs/dbraw/zinc/69/64/30/568696430.db2.gz MGDOHVUVAYDHOL-WMZCSSNRSA-N 1 0 442.644 4.802 40 0 IJABRO Cc1cccc(Nc2cncc(C3CC[NH+](Cc4cn(C)c5ccc(F)cc45)CC3)n2)n1 ZINC000257296566 568709882 /nfs/dbraw/zinc/70/98/82/568709882.db2.gz RDIZPZFACCVAGY-UHFFFAOYSA-N 1 0 430.531 4.934 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@H](c3cc(Nc4nccs4)cc(C)n3)C2)cc1CO ZINC000257323329 568721714 /nfs/dbraw/zinc/72/17/14/568721714.db2.gz WJSFLGLHUGIOFO-IBGZPJMESA-N 1 0 438.597 4.861 40 0 IJABRO Cc1cccn2cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCCC[C@H]5[N@H+](C)[C@@H]4Cc3ccccc3)nc12 ZINC000257331302 568724955 /nfs/dbraw/zinc/72/49/55/568724955.db2.gz XSGNFGYPQVNMJC-KAUKRTNFSA-N 1 0 442.607 4.731 40 0 IJABRO COc1cc(CCC(=O)N2CCC[C@@H](c3cc(Nc4cccc(F)c4)cc(C)[nH+]3)C2)on1 ZINC000257344920 568730892 /nfs/dbraw/zinc/73/08/92/568730892.db2.gz ZZFWAJFJJWHKQB-QGZVFWFLSA-N 1 0 438.503 4.608 40 0 IJABRO Cc1nc([C@]2(O)CCC[N@H+](CCc3ccccc3)CC2)sc1CCOc1ccccc1 ZINC000019738738 568752416 /nfs/dbraw/zinc/75/24/16/568752416.db2.gz AVQSDBIRBJCDLB-SANMLTNESA-N 1 0 436.621 4.989 40 0 IJABRO C[NH+](C)CCCNc1nc(Nc2cccc(SC(F)(F)F)c2)cc(-c2ccccc2)n1 ZINC000329014351 568809211 /nfs/dbraw/zinc/80/92/11/568809211.db2.gz MUYPXNGPUHOJSS-UHFFFAOYSA-N 1 0 447.530 4.707 40 0 IJABRO COC(=O)c1c(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)sc2c1CCCC2 ZINC000009063418 569220028 /nfs/dbraw/zinc/22/00/28/569220028.db2.gz PFBOBRZLQVNEMP-UHFFFAOYSA-N 1 0 447.000 4.918 40 0 IJABRO Cc1nc([C@@H]2CCC[N@H+](Cc3cccc(-c4ccc(F)cc4)c3)C2)ncc1C(=O)N(C)C ZINC000019763398 569238046 /nfs/dbraw/zinc/23/80/46/569238046.db2.gz RMAGXIVUHGKFLB-JOCHJYFZSA-N 1 0 432.543 4.673 40 0 IJABRO COc1ccc2c(c1)[C@H](NC(=O)[C@H]1CCC[N@H+](Cc3ccccc3Cl)C1)CC(C)(C)O2 ZINC000044855474 569249320 /nfs/dbraw/zinc/24/93/20/569249320.db2.gz VAOLLWUNFIZNCR-PGRDOPGGSA-N 1 0 442.987 4.979 40 0 IJABRO COc1ccc2c(c1)[C@@H](NC(=O)[C@H]1CCC[N@H+](Cc3ccccc3Cl)C1)CC(C)(C)O2 ZINC000044855473 569249337 /nfs/dbraw/zinc/24/93/37/569249337.db2.gz VAOLLWUNFIZNCR-AVRDEDQJSA-N 1 0 442.987 4.979 40 0 IJABRO COc1ccc(NC(=O)c2cnc(C)nc2CC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000019756741 569328536 /nfs/dbraw/zinc/32/85/36/569328536.db2.gz DFPIITKYIMCSID-UHFFFAOYSA-N 1 0 448.542 4.640 40 0 IJABRO CCS(=O)(=O)c1ccc2oc([C@H]3CC[N@H+](Cc4ccc(C(F)(F)F)cc4)C3)nc2c1 ZINC000049169140 291389754 /nfs/dbraw/zinc/38/97/54/291389754.db2.gz DUFCDONSDHASKW-HNNXBMFYSA-N 1 0 438.471 4.630 40 0 biogenic,in-vitro IJABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Sc2ccccc2)o1 ZINC000223240856 193956661 /nfs/dbraw/zinc/95/66/61/193956661.db2.gz MYOIFUKFRUXJFL-FCHUYYIVSA-N 1 0 438.622 4.750 40 0 IJABRO CC(C)c1ccccc1OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000034930111 519847575 /nfs/dbraw/zinc/84/75/75/519847575.db2.gz GZUZJIBZHURGIA-AREMUKBSSA-N 1 0 444.619 4.957 40 0 IJABRO COc1cc(CNC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)ccc1OC(C)C ZINC000044905318 522435092 /nfs/dbraw/zinc/43/50/92/522435092.db2.gz JOIQFRYNXDMVFH-UHFFFAOYSA-N 1 0 444.575 4.971 40 0 IJABRO CN(C)C(=O)C1(c2ccc(Cl)cc2)CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1 ZINC000004214827 555976660 /nfs/dbraw/zinc/97/66/60/555976660.db2.gz WMVSIGOLIQMRHF-UHFFFAOYSA-N 1 0 430.951 4.564 40 0 in-man IJABRO COc1ccc(CC[NH2+]Cc2ccc(OCc3ccc(F)cc3)c(OC)c2)cc1OC ZINC000008493596 556186565 /nfs/dbraw/zinc/18/65/65/556186565.db2.gz FMHRHNDYQPHHQD-UHFFFAOYSA-N 1 0 425.500 4.763 40 0 IJABRO COc1ccc(CC[NH2+]Cc2cccc(OC)c2OCc2ccc(F)cc2)cc1OC ZINC000008495376 556186601 /nfs/dbraw/zinc/18/66/01/556186601.db2.gz PLZNSDDJGJCKPW-UHFFFAOYSA-N 1 0 425.500 4.763 40 0 IJABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)c1 ZINC000039768701 556437335 /nfs/dbraw/zinc/43/73/35/556437335.db2.gz NRHYKJWIHQNFKA-UHFFFAOYSA-N 1 0 441.575 4.776 40 0 IJABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(I)cc3C)CC2)c1 ZINC000039745279 556438387 /nfs/dbraw/zinc/43/83/87/556438387.db2.gz LHETUCGSEMOGKM-UHFFFAOYSA-N 1 0 448.348 4.759 40 0 IJABRO Cc1ccc([C@@H]([C@@H](O)C(=O)c2c[nH]c3ccccc23)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000015017788 556486901 /nfs/dbraw/zinc/48/69/01/556486901.db2.gz BPHPGHHSGYSUAA-XTEPFMGCSA-N 1 0 439.559 4.583 40 0 IJABRO CCOc1cc(C[NH2+]C2CCCC2)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000036612283 556506424 /nfs/dbraw/zinc/50/64/24/556506424.db2.gz WVMQJXNULZEJDH-UHFFFAOYSA-N 1 0 447.373 4.898 40 0 IJABRO Cc1ccc(S[C@@]2(C[NH+]3CCCC3)COc3ccc(Br)cc3C2=O)cc1 ZINC000016310898 556599669 /nfs/dbraw/zinc/59/96/69/556599669.db2.gz ZQLOHFYPWRRIDA-NRFANRHFSA-N 1 0 432.383 4.960 40 0 IJABRO CC1(C(=O)N2CC[C@@H](Cc3ccc4ncccc4c3)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257324901 556704887 /nfs/dbraw/zinc/70/48/87/556704887.db2.gz WQRPSKCNFMVVBS-DEOSSOPVSA-N 1 0 427.592 4.928 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCOC[C@H](Cc2cncc3ccccc32)C1 ZINC000257327852 556705146 /nfs/dbraw/zinc/70/51/46/556705146.db2.gz XDAGNGXYSVCENT-JOCHJYFZSA-N 1 0 443.591 4.552 40 0 IJABRO c1cnc(Oc2cccc(C[N@H+]3CCOC[C@@H](Cc4ccc5ncccc5c4)C3)c2)nc1 ZINC000257339035 556706822 /nfs/dbraw/zinc/70/68/22/556706822.db2.gz YZXRILIUYILXCQ-QFIPXVFZSA-N 1 0 426.520 4.508 40 0 IJABRO Cc1[nH]c2cc(C)ccc2c1[C@@H](O)C[NH+]1CCC2(CC1)C[C@H](O)c1cc(Cl)ccc1O2 ZINC000019219608 556714136 /nfs/dbraw/zinc/71/41/36/556714136.db2.gz YJFWRHJPFLVMIQ-VXKWHMMOSA-N 1 0 440.971 4.822 40 0 IJABRO C[NH+](C)CC(C)(C)CNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 ZINC000257290828 556716047 /nfs/dbraw/zinc/71/60/47/556716047.db2.gz QEMMEUVARAHIIM-UHFFFAOYSA-N 1 0 426.576 4.536 40 0 IJABRO O=C1O[C@@]2(CC[N@H+](Cc3ccccc3OCc3cccnc3)C2)CN1c1cccc(Cl)c1 ZINC000257297598 556717127 /nfs/dbraw/zinc/71/71/27/556717127.db2.gz RHZNZOFGGZRJQF-RUZDIDTESA-N 1 0 449.938 4.915 40 0 IJABRO CCc1cccc(C)c1NC(=O)C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 ZINC000001380591 556796685 /nfs/dbraw/zinc/79/66/85/556796685.db2.gz ATUHZGWFRYWKBF-UHFFFAOYSA-N 1 0 445.489 4.597 40 0 IJABRO COc1ccc(C[NH+]2CCC(c3cc(C(F)(F)F)c4c(C)noc4n3)CC2)cc1OC ZINC000019565012 556805943 /nfs/dbraw/zinc/80/59/43/556805943.db2.gz SZSWJSYXGVLFOP-UHFFFAOYSA-N 1 0 435.446 4.947 40 0 IJABRO COc1ccc2[nH]c(C[NH+]3CCC([C@H](NC(=O)C(C)(C)C)c4ccccn4)CC3)c(C)c2c1 ZINC000019565465 556806163 /nfs/dbraw/zinc/80/61/63/556806163.db2.gz YXWHROGIGQBZAV-VWLOTQADSA-N 1 0 448.611 4.996 40 0 IJABRO COc1cc(C)c(C[N@@H+]2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1C ZINC000019567339 556807505 /nfs/dbraw/zinc/80/75/05/556807505.db2.gz NOBACTHCBNOOOD-HSZRJFAPSA-N 1 0 431.584 4.957 40 0 IJABRO Cc1[nH]c2ccc(F)cc2c1[C@H](O)C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(Cl)ccc1O2 ZINC000019581409 556819284 /nfs/dbraw/zinc/81/92/84/556819284.db2.gz MQFGQROXBBIDHV-NHCUHLMSSA-N 1 0 444.934 4.653 40 0 IJABRO Cc1[nH]c2ccccc2c1[C@H](O)C[NH+]1CCC2(CC1)C[C@H](O)c1cc(Cl)ccc1O2 ZINC000019581647 556819658 /nfs/dbraw/zinc/81/96/58/556819658.db2.gz PSRCSYBFNIBMGX-LEWJYISDSA-N 1 0 426.944 4.514 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000006078285 556828525 /nfs/dbraw/zinc/82/85/25/556828525.db2.gz JHFIJOPFQXRQJO-UHFFFAOYSA-N 1 0 436.625 4.686 40 0 IJABRO Cc1nc2cc(C)ccn2c1C[N@H+]1CCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(F)c1 ZINC000019689760 556844869 /nfs/dbraw/zinc/84/48/69/556844869.db2.gz QBUGKYJFQCWPBH-QFIPXVFZSA-N 1 0 444.558 4.950 40 0 IJABRO COCCc1ncc(C[N@@H+]2CCC[C@@H](c3ccc(Cc4ccc(Cl)cc4)cn3)C2)cn1 ZINC000019690231 556845702 /nfs/dbraw/zinc/84/57/02/556845702.db2.gz LEGWTSDBPHXMLJ-JOCHJYFZSA-N 1 0 436.987 4.684 40 0 IJABRO COc1cccc2ccc(C[NH+]3CCC(c4cc(-c5ccc(N)nc5)cc(C)n4)CC3)nc21 ZINC000019692195 556848456 /nfs/dbraw/zinc/84/84/56/556848456.db2.gz NEGYWUYCXYMLIA-UHFFFAOYSA-N 1 0 439.563 4.971 40 0 IJABRO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@H]2c2cc(CCOc3ccc(F)c(F)c3)n[nH]2)cc1 ZINC000019703647 556862163 /nfs/dbraw/zinc/86/21/63/556862163.db2.gz BQAKQUBXLPJSAC-DEOSSOPVSA-N 1 0 440.494 4.605 40 0 IJABRO Cc1ccc(SCCNC(=O)c2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2)cc1 ZINC000408867906 556873974 /nfs/dbraw/zinc/87/39/74/556873974.db2.gz MLENQMRSSGQLSQ-UHFFFAOYSA-N 1 0 445.632 4.839 40 0 IJABRO CC(=O)Nc1ccc(C[NH+]2CCC([C@H]3CCCCN(Cc4ccccc4)C3=O)CC2)cc1 ZINC000019745032 556891746 /nfs/dbraw/zinc/89/17/46/556891746.db2.gz ZAQXZJQFEZQBRZ-AREMUKBSSA-N 1 0 433.596 4.686 40 0 IJABRO Cc1cccc(C[NH+]2CCC3(C[C@@]4(CO3)Nc3cc(Cl)ccc3-n3cccc34)CC2)n1 ZINC000072327239 556903534 /nfs/dbraw/zinc/90/35/34/556903534.db2.gz BRWYRFQOUCHKGW-VWLOTQADSA-N 1 0 434.971 4.910 40 0 IJABRO Cc1nn(C(C)C)c(C)c1C[N@H+]1CC[C@@H](c2cc(C(=O)NC(C)C)c3ccccc3n2)C1 ZINC000019761750 556905355 /nfs/dbraw/zinc/90/53/55/556905355.db2.gz LGUXFZCFSXMHDW-HXUWFJFHSA-N 1 0 433.600 4.757 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)c1 ZINC000072330504 556906216 /nfs/dbraw/zinc/90/62/16/556906216.db2.gz BVIJHVMBGZKGKJ-OFVILXPXSA-N 1 0 433.527 4.613 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1 ZINC000072330506 556906224 /nfs/dbraw/zinc/90/62/24/556906224.db2.gz JWGROBAGJQJLRC-OFVILXPXSA-N 1 0 433.527 4.613 40 0 IJABRO CNc1ncccc1C[N@@H+]1CCC[C@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1 ZINC000072359814 556932820 /nfs/dbraw/zinc/93/28/20/556932820.db2.gz VGJSBKXDNVLWNU-KRWDZBQOSA-N 1 0 427.474 4.979 40 0 IJABRO Cc1cc(Nc2cnccn2)cc([C@@H]2CCCN2C(=O)CC2CC(C)(C)[NH2+]C(C)(C)C2)n1 ZINC000072372680 556943869 /nfs/dbraw/zinc/94/38/69/556943869.db2.gz QJYXEMHAWWXVMF-NRFANRHFSA-N 1 0 436.604 4.534 40 0 IJABRO COCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCC[N@@H+]1Cc1ccccn1 ZINC000072380083 556957651 /nfs/dbraw/zinc/95/76/51/556957651.db2.gz ZEVNJLKQRCVQTP-FQEVSTJZSA-N 1 0 437.609 4.660 40 0 IJABRO CC(=O)NC1(c2ccccc2F)CC[NH+](Cc2c3cccnc3[nH]c2C2CCCC2)CC1 ZINC000072393716 556965026 /nfs/dbraw/zinc/96/50/26/556965026.db2.gz NKHYOZNVEXTIEK-UHFFFAOYSA-N 1 0 434.559 4.987 40 0 IJABRO COc1cc2c(cc1C[NH+]1CCC([C@@H](NC(=O)C(C)(C)C)c3nccs3)CC1)CCC2 ZINC000072394600 556965841 /nfs/dbraw/zinc/96/58/41/556965841.db2.gz IFPXAOUUIKFRHF-JOCHJYFZSA-N 1 0 441.641 4.756 40 0 IJABRO COc1ccc2nc(C[N@@H+]3CCC[C@@H]([C@H](NC(=O)C(C)(C)C)c4ccccn4)C3)ccc2c1 ZINC000072398596 556970412 /nfs/dbraw/zinc/97/04/12/556970412.db2.gz GJFHNYWRROEXLQ-NLFFAJNJSA-N 1 0 446.595 4.754 40 0 IJABRO COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCCC3)cc2)cc1Cl ZINC000006288736 557150658 /nfs/dbraw/zinc/15/06/58/557150658.db2.gz LJOAIOAOZRPQQR-UHFFFAOYSA-N 1 0 438.380 4.725 40 0 IJABRO COCCOc1ccc(C(=O)N2CC[C@H](c3cc(Nc4cccc(F)c4)cc(C)[nH+]3)C2)cc1 ZINC000585260815 557193443 /nfs/dbraw/zinc/19/34/43/557193443.db2.gz GFVHIBKGWAYAOX-FQEVSTJZSA-N 1 0 449.526 4.928 40 0 IJABRO CC(=O)Nc1ccc(C[N@H+]2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2C)cc1 ZINC000096315925 557198488 /nfs/dbraw/zinc/19/84/88/557198488.db2.gz RICPGCUGDSLSLZ-DEOSSOPVSA-N 1 0 444.583 4.599 40 0 IJABRO COC1(COc2ccc(C)cc2C)CC[NH+](Cc2cccc(OCCn3ccnc3)c2)CC1 ZINC000585271513 557213497 /nfs/dbraw/zinc/21/34/97/557213497.db2.gz IEVSJXUYIGVYOP-UHFFFAOYSA-N 1 0 449.595 4.639 40 0 IJABRO COc1ccc(CN(CC[C@@]2(c3ccccc3)C[C@H](C)[N@H+](C)C[C@@H]2C)C(C)=O)cc1OC ZINC000013475988 557322232 /nfs/dbraw/zinc/32/22/32/557322232.db2.gz XQWITZSWWXOLEV-NOMHHCBYSA-N 1 0 438.612 4.741 40 0 IJABRO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500131 557329967 /nfs/dbraw/zinc/32/99/67/557329967.db2.gz KDRDXBFAHSAMQI-JOCHJYFZSA-N 1 0 436.604 4.864 40 0 IJABRO CC(C)(C)OC(=O)N1CCN(c2ccc([C@H]3CCCC[N@@H+]3Cc3ccccc3)cn2)CC1 ZINC000072216429 557343006 /nfs/dbraw/zinc/34/30/06/557343006.db2.gz OJWANKZRSCRGDO-HSZRJFAPSA-N 1 0 436.600 4.866 40 0 IJABRO Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)o2)cc1 ZINC000223263104 557452584 /nfs/dbraw/zinc/45/25/84/557452584.db2.gz UDGBTSORLGULBA-VXKWHMMOSA-N 1 0 438.622 4.668 40 0 IJABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 ZINC000223282092 557455477 /nfs/dbraw/zinc/45/54/77/557455477.db2.gz JENICTSPHPCPNX-JWQCQUIFSA-N 1 0 441.604 4.560 40 0 IJABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 ZINC000223281992 557455575 /nfs/dbraw/zinc/45/55/75/557455575.db2.gz JENICTSPHPCPNX-RPBOFIJWSA-N 1 0 441.604 4.560 40 0 IJABRO CC(C)[C@H](c1nnnn1C(C)(C)C)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020139163 557515481 /nfs/dbraw/zinc/51/54/81/557515481.db2.gz SZNWZNIYHHTBHA-HSZRJFAPSA-N 1 0 432.616 4.532 40 0 IJABRO CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000223887337 557525341 /nfs/dbraw/zinc/52/53/41/557525341.db2.gz GLCNJIUVHQGSAF-BJKOFHAPSA-N 1 0 440.576 4.510 40 0 IJABRO O=C(CSCc1ccc(Br)cc1)NCc1ccccc1C[NH+]1CCCC1 ZINC000224759085 557648593 /nfs/dbraw/zinc/64/85/93/557648593.db2.gz KXHVOXWZAWFHNU-UHFFFAOYSA-N 1 0 433.415 4.595 40 0 IJABRO Cc1cccc(C2(C(=O)Nc3ccc(OCC[N@H+]4CCC[C@@H](C)C4)cc3)CCOCC2)c1 ZINC000225566733 557743400 /nfs/dbraw/zinc/74/34/00/557743400.db2.gz JSDQSUNKDQDPCK-JOCHJYFZSA-N 1 0 436.596 4.793 40 0 IJABRO Cc1ccc(C2(C(=O)Nc3ccc(OCC[N@H+]4CCCC[C@@H]4C)cc3)CCOCC2)cc1 ZINC000225569064 557744074 /nfs/dbraw/zinc/74/40/74/557744074.db2.gz JUPXBDALNKSZCK-QFIPXVFZSA-N 1 0 436.596 4.935 40 0 IJABRO Cc1ccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCCCC4)cc3)CCOCC2)cc1 ZINC000225569313 557744089 /nfs/dbraw/zinc/74/40/89/557744089.db2.gz AOLHZUUVCRZVHS-UHFFFAOYSA-N 1 0 436.596 4.937 40 0 IJABRO C[C@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1 ZINC000225571527 557744593 /nfs/dbraw/zinc/74/45/93/557744593.db2.gz IHZHTRKYTMQLBF-FQEVSTJZSA-N 1 0 440.559 4.766 40 0 IJABRO O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000225571956 557744869 /nfs/dbraw/zinc/74/48/69/557744869.db2.gz QCUAVKGPAZFYFP-INIZCTEOSA-N 1 0 430.936 4.848 40 0 IJABRO CN(Cc1ccccc1)C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CSc2ccccc2)on1 ZINC000015673480 560230622 /nfs/dbraw/zinc/23/06/22/560230622.db2.gz XEGUVHYUQNSRLL-VXKWHMMOSA-N 1 0 449.620 4.784 40 0 biogenic,in-vitro IJABRO CCc1ncc(C[NH+]2CCC(CCc3ccnc(NC(=O)c4ccc(F)cc4)c3)CC2)cn1 ZINC000257210490 568670027 /nfs/dbraw/zinc/67/00/27/568670027.db2.gz BUWJDQDZKZERTL-UHFFFAOYSA-N 1 0 447.558 4.670 40 0 IJABRO COc1cccc(Nc2cc(C)[nH+]c([C@@H]3CCN(C(=O)Cc4ccccc4OC)C3)c2)c1 ZINC000257213591 568671443 /nfs/dbraw/zinc/67/14/43/568671443.db2.gz CIFZGIQNORAVAZ-HXUWFJFHSA-N 1 0 431.536 4.709 40 0 IJABRO Cc1cc(Nc2ccc(F)cn2)cc([C@H]2CCN(C(=O)CCOc3cccc(F)c3)C2)[nH+]1 ZINC000257226586 568677217 /nfs/dbraw/zinc/67/72/17/568677217.db2.gz FLGWGWLFMTUOML-KRWDZBQOSA-N 1 0 438.478 4.592 40 0 IJABRO Cc1nc([C@H]2CC[N@H+](Cc3ccccc3Cl)C2)nc(C)c1CC(=O)NC1CCCCC1 ZINC000257237995 568682829 /nfs/dbraw/zinc/68/28/29/568682829.db2.gz HJDCXMBMEYTHTI-FQEVSTJZSA-N 1 0 441.019 4.728 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCC[C@@H]1c1ccnc(-c2ccccn2)n1 ZINC000257248512 568687884 /nfs/dbraw/zinc/68/78/84/568687884.db2.gz JDYXMZFVKSYCBI-XMMPIXPASA-N 1 0 427.552 4.502 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](Cc3cccc(F)c3)C2)nc(C)c1CC(=O)NC1CCCCC1 ZINC000257252170 568689527 /nfs/dbraw/zinc/68/95/27/568689527.db2.gz JTUQUSBFLDRRAI-NRFANRHFSA-N 1 0 438.591 4.604 40 0 IJABRO Cc1nc([C@@H]2CC[N@H+](CC3CCCCC3)C2)nc2c1CCC(=O)N2CCc1ccccc1 ZINC000257274913 568700114 /nfs/dbraw/zinc/70/01/14/568700114.db2.gz NNEQYKRGOHNZQN-HSZRJFAPSA-N 1 0 432.612 4.677 40 0 IJABRO Cc1cc(C)n(CCCC(=O)N2CC[C@@H](c3cc(Nc4cccc(F)c4)cc(C)[nH+]3)C2)n1 ZINC000257278603 568701748 /nfs/dbraw/zinc/70/17/48/568701748.db2.gz OCWSABYKZSKDIN-HXUWFJFHSA-N 1 0 435.547 4.882 40 0 IJABRO Cc1cc(Nc2ccc(F)cc2)cc([C@@H]2CCN(C(=O)c3ccc4c(c3)OCCO4)C2)[nH+]1 ZINC000257296732 568709922 /nfs/dbraw/zinc/70/99/22/568709922.db2.gz REEBEHFULKMXLU-GOSISDBHSA-N 1 0 433.483 4.674 40 0 IJABRO Cc1ccc(Nc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)c4cnc(N(C)C)nc4C)C3)c2)cc1 ZINC000257311381 568715954 /nfs/dbraw/zinc/71/59/54/568715954.db2.gz UJERSYJWNWEGHR-HXUWFJFHSA-N 1 0 444.583 4.626 40 0 IJABRO Cc1cnc2c(C(=O)N3CCC[C@H](c4cc(Nc5cccc(F)c5)cc(C)[nH+]4)C3)cnn2c1 ZINC000257315297 568717683 /nfs/dbraw/zinc/71/76/83/568717683.db2.gz VASDDGAICLJENS-SFHVURJKSA-N 1 0 444.514 4.644 40 0 IJABRO Cc1ccc(Cl)cc1N1CC[NH+](C[C@@H](O)COCCC23CC4CC(CC(C4)C2)C3)CC1 ZINC000026781595 568895624 /nfs/dbraw/zinc/89/56/24/568895624.db2.gz BEIRFTQHUKTGEX-UEMNXXGQSA-N 1 0 447.063 4.754 40 0 IJABRO Cc1ccc(C[NH+]2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)cc1 ZINC000009063145 569219744 /nfs/dbraw/zinc/21/97/44/569219744.db2.gz IUJGZRXCVQQEEI-UHFFFAOYSA-N 1 0 426.004 4.518 40 0 IJABRO CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063225 569219750 /nfs/dbraw/zinc/21/97/50/569219750.db2.gz BVLFBUXVRNRDNR-KRWDZBQOSA-N 1 0 427.976 4.719 40 0 IJABRO CC(C)CNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063315 569219791 /nfs/dbraw/zinc/21/97/91/569219791.db2.gz PYYWMGVTMUKONW-UHFFFAOYSA-N 1 0 427.976 4.577 40 0 IJABRO Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)c1 ZINC000010356836 569223640 /nfs/dbraw/zinc/22/36/40/569223640.db2.gz FDTNRFJXYXPSBS-UHFFFAOYSA-N 1 0 449.576 4.644 40 0 IJABRO CC(C)(C)c1n[nH]cc1C[N@@H+]1CCC[C@@H]([C@@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000019083500 569226144 /nfs/dbraw/zinc/22/61/44/569226144.db2.gz DCRAEIHXTNGAGT-UYAOXDASSA-N 1 0 437.613 4.547 40 0 IJABRO CNC(=O)C1(Cc2ccccc2-c2ccncc2)CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019700196 569231189 /nfs/dbraw/zinc/23/11/89/569231189.db2.gz STDONUHLOZTITN-UHFFFAOYSA-N 1 0 433.983 4.973 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CC[C@@](Cc2cc(C3CCCCC3)no2)(C(=O)N(C)C)C1 ZINC000019739239 569236632 /nfs/dbraw/zinc/23/66/32/569236632.db2.gz RYTKHLJGMNEMON-SANMLTNESA-N 1 0 439.600 4.562 40 0 IJABRO Fc1ccc(OCCc2cc([C@H]3CCC[N@@H+]3Cc3ccc4nccnc4c3)[nH]n2)cc1F ZINC000019695868 569326717 /nfs/dbraw/zinc/32/67/17/569326717.db2.gz RMKDOABBZQPXSX-XMMPIXPASA-N 1 0 435.478 4.590 40 0 IJABRO CC[N@H+](Cc1cnn(-c2ccc(C)cc2)c1)[C@@H]1CCO[C@H](c2ccc(C(=O)N(C)C)cc2)C1 ZINC000019712701 569327680 /nfs/dbraw/zinc/32/76/80/569327680.db2.gz DHCDXFSVKOHYGR-FTJBHMTQSA-N 1 0 446.595 4.625 40 0 IJABRO COc1ccccc1NC(=O)c1cnc([C@H]2CCCC[N@@H+]2CCc2ccccc2)nc1C ZINC000019753458 569328612 /nfs/dbraw/zinc/32/86/12/569328612.db2.gz OKFOMXYPQCBUPU-HSZRJFAPSA-N 1 0 430.552 4.816 40 0 IJABRO Cc1ncc(C(=O)NCc2ccccc2)c([C@H]2CCC[N@@H+]2Cc2ccnc3ccccc23)n1 ZINC000019766696 569329253 /nfs/dbraw/zinc/32/92/53/569329253.db2.gz HGVCMMZACGAFPW-RUZDIDTESA-N 1 0 437.547 4.600 40 0 IJABRO CC(C)Oc1ccc(C[NH+]2CCC(O)(Cn3cccc4cc(C(F)(F)F)nc3-4)CC2)cc1 ZINC000012158784 519779110 /nfs/dbraw/zinc/77/91/10/519779110.db2.gz HZCPJDRYPQHGHD-UHFFFAOYSA-N 1 0 447.501 4.821 40 0 IJABRO CC[C@H](OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC000034930423 522858475 /nfs/dbraw/zinc/85/84/75/522858475.db2.gz WJDHCLOFZSSEQT-IZLXSDGUSA-N 1 0 444.619 4.922 40 0 IJABRO Cc1cc(C(F)(F)F)n2nc([C@H]3CCC[N@H+]3[C@@H](C)CC(=O)Nc3ccccc3)cc2n1 ZINC000012230694 524206106 /nfs/dbraw/zinc/20/61/06/524206106.db2.gz DILBGUOOQLGLQX-MAUKXSAKSA-N 1 0 431.462 4.611 40 0 IJABRO CC1(C)CC(O)CC(C)(C)[NH+]1C[C@@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000006394261 556086604 /nfs/dbraw/zinc/08/66/04/556086604.db2.gz MTFPIISKDVEJOU-KJYSMBHJSA-N 1 0 441.656 4.908 40 0 IJABRO CCOC(=O)c1c(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)sc2c1CCCC2 ZINC000039768065 556437412 /nfs/dbraw/zinc/43/74/12/556437412.db2.gz ZKEISDUMTQPDOP-UHFFFAOYSA-N 1 0 426.582 4.654 40 0 IJABRO CCCCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039755073 556439103 /nfs/dbraw/zinc/43/91/03/556439103.db2.gz HWQGOUZJIPGBIP-UHFFFAOYSA-N 1 0 427.976 4.721 40 0 IJABRO COc1cc(CNC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)ccc1OC(C)C ZINC000039757628 556441374 /nfs/dbraw/zinc/44/13/74/556441374.db2.gz ZAGHHORQCQZFRK-UHFFFAOYSA-N 1 0 430.976 4.664 40 0 IJABRO CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3)[NH+]3CCCC3)no2)cc1 ZINC000028296125 556451370 /nfs/dbraw/zinc/45/13/70/556451370.db2.gz ADPMQQCTOMFZQZ-DEOSSOPVSA-N 1 0 433.552 4.943 40 0 IJABRO Cc1cc2c(cc1Br)C(=O)[C@](C[NH+]1CCCC1)(Sc1ccccc1)CO2 ZINC000015229080 556512767 /nfs/dbraw/zinc/51/27/67/556512767.db2.gz ONFHZDXFGAFYSX-OAQYLSRUSA-N 1 0 432.383 4.960 40 0 IJABRO CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000030942500 556516331 /nfs/dbraw/zinc/51/63/31/556516331.db2.gz ULDYQHIUMJDRLN-GOSISDBHSA-N 1 0 427.976 4.719 40 0 IJABRO C[C@@H](Cc1ccccc1)[N@H+](C)CCCN1c2ccccc2N(C)S(=O)(=O)c2ccccc21 ZINC000033854782 556568700 /nfs/dbraw/zinc/56/87/00/556568700.db2.gz FYVHKPBTSMGGBG-NRFANRHFSA-N 1 0 449.620 4.916 40 0 in-man IJABRO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]2CCC[N@@H+]21 ZINC000015971907 556570108 /nfs/dbraw/zinc/57/01/08/556570108.db2.gz PGYPRCDEEGWUJY-MGDCHWCSSA-N 1 0 438.527 4.604 40 0 IJABRO O=C(NCCSCc1c(F)cccc1Cl)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038853334 556625357 /nfs/dbraw/zinc/62/53/57/556625357.db2.gz MILDUQJUPZVTOR-QGZVFWFLSA-N 1 0 438.971 4.880 40 0 IJABRO O=C([C@H]1CCC[N@H+](Cc2ccccc2Cl)C1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000038857265 556626119 /nfs/dbraw/zinc/62/61/19/556626119.db2.gz VFKSGVWILBPPRT-IBGZPJMESA-N 1 0 432.395 4.554 40 0 IJABRO CCOC(=O)c1c(NC(=O)[C@@H]2CCC[N@H+](Cc3ccc(F)cc3)C2)sc2c1CCCC2 ZINC000038857814 556626147 /nfs/dbraw/zinc/62/61/47/556626147.db2.gz JOECXCRWQUUTGX-QGZVFWFLSA-N 1 0 444.572 4.793 40 0 IJABRO COc1ccc2c(c1)[C@@H](NC(=O)[C@@H]1CCC[N@H+](Cc3ccccc3Cl)C1)CC(C)(C)O2 ZINC000044855471 556671669 /nfs/dbraw/zinc/67/16/69/556671669.db2.gz VAOLLWUNFIZNCR-GCJKJVERSA-N 1 0 442.987 4.979 40 0 IJABRO COc1ccc2c(c1)[C@@H](NC(=O)C1CC[NH+](Cc3ccccc3Cl)CC1)CC(C)(C)O2 ZINC000044855523 556671874 /nfs/dbraw/zinc/67/18/74/556671874.db2.gz NGBROKHPYQTDCL-QFIPXVFZSA-N 1 0 442.987 4.979 40 0 IJABRO CC[C@@H](NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1)c1ccc(OC)c(OC)c1 ZINC000044856826 556672595 /nfs/dbraw/zinc/67/25/95/556672595.db2.gz GXOKWVFXEBNDMX-OAQYLSRUSA-N 1 0 430.976 4.837 40 0 IJABRO CC(=O)N[C@@H](c1ccccn1)C1CC[NH+](Cc2cccc(OCc3ccc(F)cc3)c2)CC1 ZINC000019020568 556693691 /nfs/dbraw/zinc/69/36/91/556693691.db2.gz WMGDKJUIALAPJY-HHHXNRCGSA-N 1 0 447.554 4.889 40 0 IJABRO COc1cccc(C[N@@H+]2CC[C@@H]3[C@H](C2)[C@@H](c2ccsc2)CN3C(=O)C(C)(C)C)c1OC ZINC000019081641 556696358 /nfs/dbraw/zinc/69/63/58/556696358.db2.gz JORJWHCAZNVYIS-NJDAHSKKSA-N 1 0 442.625 4.628 40 0 IJABRO Cc1[nH]c2ccc(F)cc2c1[C@H](O)C[NH+]1CCC2(CC1)C[C@H](O)c1cc(C)c(C)cc1O2 ZINC000019125107 556702822 /nfs/dbraw/zinc/70/28/22/556702822.db2.gz IGEDSXKEPFPCRT-XZOQPEGZSA-N 1 0 438.543 4.616 40 0 IJABRO COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2cccc(C)c2)C1 ZINC000019234968 556719414 /nfs/dbraw/zinc/71/94/14/556719414.db2.gz BSULTUGJESCVLW-NVQXNPDNSA-N 1 0 429.564 4.782 40 0 IJABRO O[C@H](C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(F)ccc1O2)c1ccc(Cl)c(Cl)c1 ZINC000019292811 556732510 /nfs/dbraw/zinc/73/25/10/556732510.db2.gz LVMKMEXQIBPQSC-RTBURBONSA-N 1 0 426.315 4.517 40 0 IJABRO O=C(Nc1ccc([C@H](O)C[NH+]2CCC3(C=Cc4cc(Cl)ccc4O3)CC2)cc1)C1CC1 ZINC000019332359 556737504 /nfs/dbraw/zinc/73/75/04/556737504.db2.gz APNRJAPGLKQJLU-JOCHJYFZSA-N 1 0 438.955 4.662 40 0 IJABRO O=C(N[C@@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2ccc(F)c(F)c2)C1)c1cccs1 ZINC000019400578 556753224 /nfs/dbraw/zinc/75/32/24/556753224.db2.gz BDSNDCCWSDDRFK-HTAPYJJXSA-N 1 0 427.520 4.805 40 0 IJABRO CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CC[N@H+](Cc2cccc(F)c2)C1 ZINC000019449538 556760401 /nfs/dbraw/zinc/76/04/01/556760401.db2.gz VJSOBMQWJDJEFB-HHHXNRCGSA-N 1 0 431.555 4.847 40 0 IJABRO CC(C)c1ccc(C[N@@H+]2CCC[C@@](Cc3ccccc3-c3cncnc3)(C(N)=O)C2)cc1 ZINC000019453206 556763892 /nfs/dbraw/zinc/76/38/92/556763892.db2.gz MFQMLPUZMBUBED-MHZLTWQESA-N 1 0 428.580 4.577 40 0 IJABRO CC(C)n1cc(C[N@@H+]2C[C@@H](c3cccnc3)[C@]3(C2)CCCCC(=O)N3)c2ccc(F)cc21 ZINC000019454777 556765031 /nfs/dbraw/zinc/76/50/31/556765031.db2.gz GSUKSLRSMRUDGM-JYFHCDHNSA-N 1 0 434.559 4.785 40 0 IJABRO C[C@@H](C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCCC1)C2)c1ccccc1 ZINC000019459286 556767144 /nfs/dbraw/zinc/76/71/44/556767144.db2.gz UDSKOHHIQQRQEL-DVECYGJZSA-N 1 0 448.611 4.730 40 0 IJABRO CC1(C)Oc2ccc(NC(=O)c3cc(C4CC[NH+](C5CCCCC5)CC4)no3)cc2O1 ZINC000019461764 556767882 /nfs/dbraw/zinc/76/78/82/556767882.db2.gz QLNUCMNJFXWPAF-UHFFFAOYSA-N 1 0 425.529 4.946 40 0 IJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000001325917 556771657 /nfs/dbraw/zinc/77/16/57/556771657.db2.gz NRXHZPGMTFOIGB-QHCPKHFHSA-N 1 0 448.636 4.828 40 0 IJABRO CCn1cc([C@@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)c2ccccc21 ZINC000019524759 556782113 /nfs/dbraw/zinc/78/21/13/556782113.db2.gz KEPPBOCTQJOAGO-DQEYMECFSA-N 1 0 434.580 4.662 40 0 IJABRO CCn1cc([C@@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(Cl)ccc2O3)c2ccccc21 ZINC000019524763 556782143 /nfs/dbraw/zinc/78/21/43/556782143.db2.gz UCMXEHYGSBTWKO-GOTSBHOMSA-N 1 0 440.971 4.699 40 0 IJABRO COc1cccc2ccc(C[N@@H+]3CCC[C@H](c4cc(C(=O)NC5CCCCC5)on4)C3)nc21 ZINC000019568454 556808462 /nfs/dbraw/zinc/80/84/62/556808462.db2.gz CHMXAXZWTBLSFG-IBGZPJMESA-N 1 0 448.567 4.674 40 0 IJABRO COc1ccccc1C[NH+]1CCC([C@H](NC(=O)c2cccc(F)c2)c2ccccn2)CC1 ZINC000019570111 556810104 /nfs/dbraw/zinc/81/01/04/556810104.db2.gz VJEFMTMLIVUOOR-VWLOTQADSA-N 1 0 433.527 4.613 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@@](O)(c3ccc(F)cc3)CC2)cc1Cn1nc(C)cc1C ZINC000019574430 556814475 /nfs/dbraw/zinc/81/44/75/556814475.db2.gz JCIMSGXIHQPVOI-SANMLTNESA-N 1 0 437.559 4.570 40 0 IJABRO Fc1ccc(-c2cc3nc4c(c(N5CC[NH+](C6CCCCC6)CC5)n3n2)CCCC4)cc1 ZINC000004489204 556822190 /nfs/dbraw/zinc/82/21/90/556822190.db2.gz QEFVKPPCLIVLHN-UHFFFAOYSA-N 1 0 433.575 4.869 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000006078326 556828457 /nfs/dbraw/zinc/82/84/57/556828457.db2.gz BJPWLAPINOTIRD-UHFFFAOYSA-N 1 0 436.625 4.686 40 0 IJABRO COc1ccc2c(c1)C=C(C[NH+]1CCC(c3cc(-c4cncnc4)cc(C)n3)CC1)CO2 ZINC000019692148 556848237 /nfs/dbraw/zinc/84/82/37/556848237.db2.gz MHTJLGJPVZULDT-UHFFFAOYSA-N 1 0 428.536 4.511 40 0 IJABRO CN(C)C(=O)c1[nH]c(C2CC[NH+](Cc3cn(C)c4ccccc34)CC2)nc1-c1ccccc1 ZINC000019696987 556854007 /nfs/dbraw/zinc/85/40/07/556854007.db2.gz LKAVOVPJJFLGEK-UHFFFAOYSA-N 1 0 441.579 4.650 40 0 IJABRO COc1ccc(C[NH+]2CCC3(C[C@@]4(CO3)Nc3cc(OC)ccc3-n3cccc34)CC2)cc1 ZINC000072327203 556903680 /nfs/dbraw/zinc/90/36/80/556903680.db2.gz NHBQVFVOYWJUFL-MHZLTWQESA-N 1 0 445.563 4.570 40 0 IJABRO C=C1[NH+]=C(SCC(=O)Nc2cc(C)ccc2C)N[C@H](c2ccccc2)C1C(=O)OCC ZINC000408988464 556910563 /nfs/dbraw/zinc/91/05/63/556910563.db2.gz IAQGMJZQINWIOG-JOCHJYFZSA-N 1 0 437.565 4.513 40 0 IJABRO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)cc2C)N[C@H](c2ccccc2)C1C(=O)OCC ZINC000408988091 556910668 /nfs/dbraw/zinc/91/06/68/556910668.db2.gz GWEAZYWTWPXIKI-JOCHJYFZSA-N 1 0 437.565 4.513 40 0 IJABRO Cc1cc2nc([C@H]3CCC[N@H+](Cc4cccc5cccnc54)C3)cc(C(F)(F)F)n2n1 ZINC000072340877 556912846 /nfs/dbraw/zinc/91/28/46/556912846.db2.gz AQYACIRDNWGLNP-KRWDZBQOSA-N 1 0 425.458 4.984 40 0 IJABRO CC(C)(C)c1n[nH]cc1C[N@@H+]1CCC[C@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000072341452 556913725 /nfs/dbraw/zinc/91/37/25/556913725.db2.gz DCRAEIHXTNGAGT-ICSRJNTNSA-N 1 0 437.613 4.547 40 0 IJABRO COCc1cc(C[N@@H+]2CCC[C@@H](c3ccc(Nc4cnccn4)cn3)C2)ccc1OC(C)C ZINC000072353475 556926905 /nfs/dbraw/zinc/92/69/05/556926905.db2.gz ZFUXQASAYAWBLN-OAQYLSRUSA-N 1 0 447.583 4.928 40 0 IJABRO Cc1cc(-c2cnc(N)nc2)cc([C@@H]2CCC[N@H+](Cc3ccc4c(c3)CC(C)(C)O4)C2)n1 ZINC000072353748 556928088 /nfs/dbraw/zinc/92/80/88/556928088.db2.gz URBWSSYCZGMNDI-LJQANCHMSA-N 1 0 429.568 4.522 40 0 IJABRO CCn1c(C[N@@H+]2CCC[C@@H]2Cc2c3ccccc3sc2C(=O)NC)nc2ccccc21 ZINC000072370351 556934652 /nfs/dbraw/zinc/93/46/52/556934652.db2.gz MJWOMNTXDYHIRQ-QGZVFWFLSA-N 1 0 432.593 4.838 40 0 IJABRO Cc1cccc(CNC(=O)C2(Cc3cccc([C@@H]4CCC[N@@H+](C(C)C)C4)c3)CCOCC2)n1 ZINC000072372267 556941963 /nfs/dbraw/zinc/94/19/63/556941963.db2.gz URYSSRJTFMPEFB-RUZDIDTESA-N 1 0 449.639 4.634 40 0 IJABRO Cc1oc2c(c1C(=O)N1CCC[C@@H](c3cc(Nc4ncccn4)cc(C)[nH+]3)C1)CCCC2 ZINC000072374979 556949738 /nfs/dbraw/zinc/94/97/38/556949738.db2.gz XURZLGLUILVSBV-GOSISDBHSA-N 1 0 431.540 4.724 40 0 IJABRO O=C(c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000409136427 556969568 /nfs/dbraw/zinc/96/95/68/556969568.db2.gz YXSNURMCMFAENY-UHFFFAOYSA-N 1 0 445.994 4.861 40 0 IJABRO COc1cccc2ccc(C[N@@H+]3CCC[C@@H]([C@H](NC(=O)C(C)(C)C)c4ccccn4)C3)nc21 ZINC000072398598 556970261 /nfs/dbraw/zinc/97/02/61/556970261.db2.gz UKJFZHIOZWBICV-YKSBVNFPSA-N 1 0 446.595 4.754 40 0 IJABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)C1 ZINC000020109037 556984599 /nfs/dbraw/zinc/98/45/99/556984599.db2.gz KZDWSVOIHHHZOO-LJQANCHMSA-N 1 0 445.529 4.900 40 0 IJABRO Cc1ccc(CC(=O)N2CCC[C@]3(C2)C[N@H+](C(C)C)Cc2c(-c4ccccc4)ncn23)cc1 ZINC000585106738 557040995 /nfs/dbraw/zinc/04/09/95/557040995.db2.gz HAHBWLFUWLUOTP-NDEPHWFRSA-N 1 0 442.607 4.643 40 0 IJABRO C[N@@H+]1CCCN(C(=O)c2cc(-c3csc(-c4ccc(F)cc4)n3)n3ccccc23)CC1 ZINC000096088187 557168821 /nfs/dbraw/zinc/16/88/21/557168821.db2.gz GBGZIIPHXDRCKW-UHFFFAOYSA-N 1 0 434.540 4.647 40 0 IJABRO OC1(C[NH+]2CCC(Cc3cccc(-c4cnc5ccc(Cl)cn54)n3)CC2)CCCCC1 ZINC000585263442 557203638 /nfs/dbraw/zinc/20/36/38/557203638.db2.gz ZJOADBQBZIVLMS-UHFFFAOYSA-N 1 0 439.003 4.999 40 0 IJABRO OC1(COc2cccc(Cl)c2)CC[NH+](C[C@@]2(O)CC[C@H](c3ccccc3)CC2)CC1 ZINC000585286629 557225246 /nfs/dbraw/zinc/22/52/46/557225246.db2.gz HGCNQWIOFCDAHD-PEPAQOBHSA-N 1 0 429.988 4.635 40 0 IJABRO CC1CC[NH+](Cc2ccc(C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)cc2)CC1 ZINC000219236827 557232563 /nfs/dbraw/zinc/23/25/63/557232563.db2.gz AJTLNHBJNUUUQS-UHFFFAOYSA-N 1 0 438.959 4.894 40 0 IJABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)cc2)C1 ZINC000219242221 557232876 /nfs/dbraw/zinc/23/28/76/557232876.db2.gz AVCVIMFBXBPEEZ-KRWDZBQOSA-N 1 0 438.959 4.894 40 0 IJABRO Cc1cccc(C[NH+]2CCC(C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1 ZINC000219407611 557243069 /nfs/dbraw/zinc/24/30/69/557243069.db2.gz SCYINMAZUNCCAV-UHFFFAOYSA-N 1 0 438.959 4.569 40 0 IJABRO Cc1cccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4ccc(Cl)cc4)CC3)n2)c1 ZINC000219414125 557243529 /nfs/dbraw/zinc/24/35/29/557243529.db2.gz XXNIPSUHPWZQSU-UHFFFAOYSA-N 1 0 438.959 4.569 40 0 IJABRO Cc1cccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4ccccc4Cl)CC3)n2)c1 ZINC000219410949 557243621 /nfs/dbraw/zinc/24/36/21/557243621.db2.gz QSWHYYVDZXQVPR-UHFFFAOYSA-N 1 0 438.959 4.569 40 0 IJABRO COc1ccccc1C[N@@H+]1CCC[C@@](Cc2cc(-c3ccc(C)cc3)no2)(C(=O)N(C)C)C1 ZINC000057775191 557264992 /nfs/dbraw/zinc/26/49/92/557264992.db2.gz XYPSIBIADZQHQS-MHZLTWQESA-N 1 0 447.579 4.572 40 0 IJABRO C[NH+]1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3OCc3ccccc3)cc2)CC1 ZINC000219776119 557268539 /nfs/dbraw/zinc/26/85/39/557268539.db2.gz FOKNQBCZIMDYDM-UHFFFAOYSA-N 1 0 435.955 4.923 40 0 IJABRO CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000222597247 557358876 /nfs/dbraw/zinc/35/88/76/557358876.db2.gz HWHMXYAFPHCUHF-QGZVFWFLSA-N 1 0 444.988 4.712 40 0 IJABRO CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCC[N@@H+]1Cc1cccc(OC)c1OC ZINC000072370595 557388751 /nfs/dbraw/zinc/38/87/51/557388751.db2.gz KTYXIIFEVQIVBM-SFHVURJKSA-N 1 0 438.593 4.875 40 0 IJABRO CCOc1cc2c(cc1CN(Cc1ccncc1)C1CC(C)(C)[NH2+]C(C)(C)C1)OCO2 ZINC000013992719 557400825 /nfs/dbraw/zinc/40/08/25/557400825.db2.gz ARXXBGNMMSUIPQ-UHFFFAOYSA-N 1 0 425.573 4.520 40 0 IJABRO Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)o1 ZINC000223286207 557456084 /nfs/dbraw/zinc/45/60/84/557456084.db2.gz COBRVDSBZQBLTI-YADHBBJMSA-N 1 0 441.000 4.838 40 0 IJABRO Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)o2)cc1Cl ZINC000223287969 557456322 /nfs/dbraw/zinc/45/63/22/557456322.db2.gz CVNGFBDETFPBRX-YADHBBJMSA-N 1 0 441.000 4.838 40 0 IJABRO COc1ccc(-c2nnc(NC(=O)C3CC[NH+](Cc4cccc(Cl)c4)CC3)s2)cc1 ZINC000223303547 557457210 /nfs/dbraw/zinc/45/72/10/557457210.db2.gz VTIHCSSWVRVABV-UHFFFAOYSA-N 1 0 442.972 4.718 40 0 IJABRO COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@@H]2CCCN(Cc3ccccc3Cl)C2)[N@H+](C)C1 ZINC000019587555 557501226 /nfs/dbraw/zinc/50/12/26/557501226.db2.gz FJMHRDVMGPGWHF-TXTKFYIRSA-N 1 0 442.003 4.520 40 0 IJABRO COc1ccc(-c2nnc(NC(=O)C3CC[NH+](Cc4ccc(Cl)cc4)CC3)s2)cc1 ZINC000223853868 557521211 /nfs/dbraw/zinc/52/12/11/557521211.db2.gz HTVXIXJATJAHEW-UHFFFAOYSA-N 1 0 442.972 4.718 40 0 IJABRO O=S(=O)(Cc1ccc(Cl)cc1Cl)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224672460 557639318 /nfs/dbraw/zinc/63/93/18/557639318.db2.gz GXHWFGLRMDCFIU-UHFFFAOYSA-N 1 0 427.397 4.599 40 0 IJABRO Cc1cc(OCC(=O)NCc2ccccc2C[NH+]2CCCCC2)cc(C)c1Br ZINC000224830741 557656429 /nfs/dbraw/zinc/65/64/29/557656429.db2.gz HIBUTSOKMMRGAX-UHFFFAOYSA-N 1 0 445.401 4.747 40 0 IJABRO O=C(Nc1ccc(N2CCCC2)cc1)C1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000224926734 557667848 /nfs/dbraw/zinc/66/78/48/557667848.db2.gz XDUKFBOHLNVRPQ-UHFFFAOYSA-N 1 0 442.401 4.900 40 0 IJABRO C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)C1 ZINC000225561818 557742654 /nfs/dbraw/zinc/74/26/54/557742654.db2.gz DCLRXYAGNXGAIA-QFIPXVFZSA-N 1 0 436.596 4.874 40 0 IJABRO C[C@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1 ZINC000225574146 557745232 /nfs/dbraw/zinc/74/52/32/557745232.db2.gz AWNLHUQDFZTQKG-FQEVSTJZSA-N 1 0 440.559 4.766 40 0 IJABRO O=C(Nc1ccc(OCC[NH+]2CCCC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1 ZINC000225579583 557746354 /nfs/dbraw/zinc/74/63/54/557746354.db2.gz JBGOXVHEBLGUKI-UHFFFAOYSA-N 1 0 428.960 4.502 40 0 IJABRO FC(F)(F)Oc1ccc(C[NH2+]C[C@H]2Cn3c(-c4cccc(Cl)c4)cnc3CO2)cc1 ZINC000096269371 560054005 /nfs/dbraw/zinc/05/40/05/560054005.db2.gz XXJAFAMNHHPPIC-SFHVURJKSA-N 1 0 437.849 4.791 40 0 biogenic,in-vitro IJABRO CCOc1ccc(C[N@@H+]2CCC[C@@H]([C@H](NC(=O)CC(C)C)c3ccccn3)C2)cc1OC ZINC000057774059 568625967 /nfs/dbraw/zinc/62/59/67/568625967.db2.gz LXHUPULAFYZTFM-RLWLMLJZSA-N 1 0 439.600 4.605 40 0 IJABRO COCC(=O)N1CCC2(C[N@H+](Cc3ccc(Cl)cc3Cl)C[C@@H]2c2ccccc2)CC1 ZINC000257201253 568665840 /nfs/dbraw/zinc/66/58/40/568665840.db2.gz AGWXKOKYZXWTCX-OAQYLSRUSA-N 1 0 447.406 4.848 40 0 IJABRO COc1cccc(Cc2cccc([C@@H]3CN(Cc4c(C)nn(C(C)C)c4C)CCO3)n2)c1 ZINC000257225757 568677056 /nfs/dbraw/zinc/67/70/56/568677056.db2.gz FHRFMAFMXFQCOW-SANMLTNESA-N 1 0 434.584 4.649 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@H](c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)on3)C2)c1 ZINC000257237749 568682722 /nfs/dbraw/zinc/68/27/22/568682722.db2.gz HHZCIYPUPFOWOL-IARNNAAMSA-N 1 0 449.595 4.761 40 0 IJABRO Cc1cc(C)n2ncc(C[N@@H+]3CCC[C@H](c4ccc(Cc5cccc(F)c5)cn4)C3)c2n1 ZINC000257244412 568685773 /nfs/dbraw/zinc/68/57/73/568685773.db2.gz ILEVTPXMDMLSEN-QFIPXVFZSA-N 1 0 429.543 4.851 40 0 IJABRO O=C1CCCC[C@]2(C[N@H+](Cc3ccccc3OCc3cccnc3)C[C@H]2c2ccccc2)N1 ZINC000257262110 568694171 /nfs/dbraw/zinc/69/41/71/568694171.db2.gz LKCBKJXSMLOHOB-LBNVMWSVSA-N 1 0 441.575 4.689 40 0 IJABRO Cc1nc(Nc2cc(C)[nH+]c([C@H]3CCN(C(=O)COc4ccccc4F)C3)c2)sc1C ZINC000257263044 568694742 /nfs/dbraw/zinc/69/47/42/568694742.db2.gz LOCYQOYDSZMNIP-KRWDZBQOSA-N 1 0 440.544 4.741 40 0 IJABRO Cc1ccccc1CN1CCCC[C@H]1c1cc2nc(C)c(CCC(=O)NC3CC3)c(C)n2n1 ZINC000257278959 568701763 /nfs/dbraw/zinc/70/17/63/568701763.db2.gz OEJVUDGIGUKYJQ-VWLOTQADSA-N 1 0 445.611 4.593 40 0 IJABRO Cc1cc(Nc2ccc(F)cc2)cc([C@H]2CCN(C(=O)c3ccc4c(c3)OCCO4)C2)[nH+]1 ZINC000257296733 568709765 /nfs/dbraw/zinc/70/97/65/568709765.db2.gz REEBEHFULKMXLU-SFHVURJKSA-N 1 0 433.483 4.674 40 0 IJABRO CCN(CC)C(=O)C[NH+]1CCC(c2ccc(Cc3ccc(C(F)(F)F)cc3)cn2)CC1 ZINC000257303825 568713011 /nfs/dbraw/zinc/71/30/11/568713011.db2.gz SIWQIVMPOBTIKA-UHFFFAOYSA-N 1 0 433.518 4.739 40 0 IJABRO COc1cccc(C[N@@H+]2CC[C@@H](c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)c1OC ZINC000257305176 568713523 /nfs/dbraw/zinc/71/35/23/568713523.db2.gz SOSKRYTWKCSMSB-MRXNPFEDSA-N 1 0 433.430 4.762 40 0 IJABRO COc1ccc(CC(=O)N2CC[C@H](c3cc(Nc4ccc(F)cc4)cc(C)[nH+]3)C2)cc1OC ZINC000257323040 568721240 /nfs/dbraw/zinc/72/12/40/568721240.db2.gz WINDNSGFUFZCTA-IBGZPJMESA-N 1 0 449.526 4.849 40 0 IJABRO CC1(C)C=C(CC(=O)N2CCC[C@@H]2c2cccc(Nc3nccs3)n2)CC(C)(C)[NH2+]1 ZINC000257333050 568725717 /nfs/dbraw/zinc/72/57/17/568725717.db2.gz XZWWPGRDPQYZSL-GOSISDBHSA-N 1 0 425.602 4.812 40 0 IJABRO C[NH+]1CCC(C(=O)N2CCC3(CC2)CO[C@@H]2c4cc(Cl)ccc4OC(C)(C)[C@H]2C3)CC1 ZINC000257342411 568729622 /nfs/dbraw/zinc/72/96/22/568729622.db2.gz ZOLYDXHCMNZXJY-RBBKRZOGSA-N 1 0 447.019 4.539 40 0 IJABRO CC[C@H](C)c1ccccc1OC[C@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026780774 568739126 /nfs/dbraw/zinc/73/91/26/568739126.db2.gz SLQHSBJYRJOGGC-GHTZIAJQSA-N 1 0 436.518 4.781 40 0 IJABRO Cc1nc2c(n1C(C)C)CN(Cc1cnn(C(C)C)c1)CC21CC[NH+](CC(C)C)CC1 ZINC000306124784 568763542 /nfs/dbraw/zinc/76/35/42/568763542.db2.gz BZJQMJMLPQJGRN-UHFFFAOYSA-N 1 0 426.653 4.555 40 0 IJABRO Cc1ccsc1C[N@@H+]1C[C@@H](c2nccs2)[C@@]2(CCN(Cc3cccs3)C2=O)C1 ZINC000306139016 568771023 /nfs/dbraw/zinc/77/10/23/568771023.db2.gz SNFONVYIHNNJMH-LAUBAEHRSA-N 1 0 429.636 4.593 40 0 IJABRO Cc1ccc(NC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1Cl ZINC000096035924 568819872 /nfs/dbraw/zinc/81/98/72/568819872.db2.gz HMXVAUKIBDFLAR-UHFFFAOYSA-N 1 0 433.983 4.994 40 0 IJABRO Cc1ccc2cc(CN(CCC[NH+](C)C)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 ZINC000006409502 568904643 /nfs/dbraw/zinc/90/46/43/568904643.db2.gz FVTFDSRQFONEJC-UHFFFAOYSA-N 1 0 443.016 4.641 40 0 IJABRO COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@H]2CCCN(Cc3ccccc3Cl)C2)[N@H+](C)C1 ZINC000248103556 569206993 /nfs/dbraw/zinc/20/69/93/569206993.db2.gz FJMHRDVMGPGWHF-MZKRTTBSSA-N 1 0 442.003 4.520 40 0 IJABRO Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000010314970 569222738 /nfs/dbraw/zinc/22/27/38/569222738.db2.gz YTTKMOGOTJACQD-UHFFFAOYSA-N 1 0 449.576 4.644 40 0 IJABRO Cc1cc2c(cc1C[N@@H+]1CCC[C@@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C1)OCO2 ZINC000019125563 569226104 /nfs/dbraw/zinc/22/61/04/569226104.db2.gz IZPLPUKKDKKGOC-HOYKHHGWSA-N 1 0 449.576 4.564 40 0 IJABRO COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2sccc2C)C1 ZINC000019238619 569226366 /nfs/dbraw/zinc/22/63/66/569226366.db2.gz SVWNNNQRULKZAG-NTKDMRAZSA-N 1 0 435.593 4.843 40 0 IJABRO COc1ccc(OCCc2sc([C@]3(O)CCC[N@@H+](C4CCCC4)CC3)nc2C)cc1 ZINC000019705415 569234280 /nfs/dbraw/zinc/23/42/80/569234280.db2.gz VFEANWSPPNDWNJ-DEOSSOPVSA-N 1 0 430.614 4.698 40 0 IJABRO COc1cccc(C[NH+]2CCC(c3ncc(C(=O)Nc4ccc(F)cc4)c(C)n3)CC2)c1 ZINC000019763889 569238181 /nfs/dbraw/zinc/23/81/81/569238181.db2.gz PQKPHETXGXLPSQ-UHFFFAOYSA-N 1 0 434.515 4.565 40 0 IJABRO COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000044855616 569249303 /nfs/dbraw/zinc/24/93/03/569249303.db2.gz XJPNKAZWDHNSLG-PGRDOPGGSA-N 1 0 442.987 4.979 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](Cc3ccc4[nH]ccc4c3)C2)ncc1C(=O)NCc1ccccc1 ZINC000019766292 569329015 /nfs/dbraw/zinc/32/90/15/569329015.db2.gz JSZHECSVDPHJOF-QHCPKHFHSA-N 1 0 439.563 4.576 40 0 IJABRO CC(=O)N1CCC([NH2+]C[C@@H]2C=C(C)[C@H](Cc3nc4cc(F)ccc4[nH]3)C[C@H]2C(C)C)CC1 ZINC000072320868 291387100 /nfs/dbraw/zinc/38/71/00/291387100.db2.gz UOCYAFRQQBXPMK-JTAQYXEDSA-N 1 0 440.607 4.700 40 0 biogenic,in-vitro IJABRO CC(=O)Nc1ccc([C@@H](O)C[NH+]2CCC3(C=Cc4cc(Cl)c(C)cc4O3)CC2)cc1 ZINC000012188048 519733471 /nfs/dbraw/zinc/73/34/71/519733471.db2.gz JWWPFHJGPWTLLR-QFIPXVFZSA-N 1 0 426.944 4.581 40 0 IJABRO CC(C)Oc1cccc(C[NH+]2CCC(O)(Cn3c(C(F)(F)F)cc4cccnc43)CC2)c1 ZINC000012233806 519783049 /nfs/dbraw/zinc/78/30/49/519783049.db2.gz UHLDWNRDVREMKJ-UHFFFAOYSA-N 1 0 447.501 4.869 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012711404 520646359 /nfs/dbraw/zinc/64/63/59/520646359.db2.gz GWHIBWWECFKBLX-UHFFFAOYSA-N 1 0 440.975 4.866 40 0 IJABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000012706581 524057933 /nfs/dbraw/zinc/05/79/33/524057933.db2.gz WEDNSXOWCZHXGD-UHFFFAOYSA-N 1 0 440.975 4.730 40 0 IJABRO c1ccc(COc2cccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)c2)cc1 ZINC000022108894 526475475 /nfs/dbraw/zinc/47/54/75/526475475.db2.gz VJNZGBVBWWKNOP-UHFFFAOYSA-N 1 0 431.565 4.513 40 0 IJABRO Cc1ccc(NC(=[NH2+])Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)c(C)c1 ZINC000010156517 556326837 /nfs/dbraw/zinc/32/68/37/556326837.db2.gz ABZMBAKGOJBYRO-UHFFFAOYSA-N 1 0 436.566 4.748 40 0 IJABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(I)cc3C)CC2)cc1 ZINC000039744431 556438000 /nfs/dbraw/zinc/43/80/00/556438000.db2.gz IPZPMBZVFPTJJH-UHFFFAOYSA-N 1 0 448.348 4.759 40 0 IJABRO Cc1ccc([C@H]([C@H](O)C(=O)c2c[nH]c3ccccc23)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000015017791 556486836 /nfs/dbraw/zinc/48/68/36/556486836.db2.gz BPHPGHHSGYSUAA-IAPPQJPRSA-N 1 0 439.559 4.583 40 0 IJABRO COc1cc(CNCCC[NH+](C)C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016163125 556586766 /nfs/dbraw/zinc/58/67/66/556586766.db2.gz ZBYPNHPYBJQSIG-UHFFFAOYSA-N 1 0 441.797 4.731 40 0 IJABRO CC[C@H](NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1)c1ccc(OC)c(OC)c1 ZINC000044856773 556672638 /nfs/dbraw/zinc/67/26/38/556672638.db2.gz UTHOPGUKPIFXRX-CTNGQTDRSA-N 1 0 430.976 4.837 40 0 IJABRO CC(=O)Nc1ccc([C@@H]2C[N@H+](Cc3ccc(Cl)c(Cl)c3)C[C@]23CCCC(=O)N3)cc1 ZINC000019022624 556694465 /nfs/dbraw/zinc/69/44/65/556694465.db2.gz DPOBVECWBZMJJU-WMZHIEFXSA-N 1 0 446.378 4.590 40 0 IJABRO CC(C)(C)C(=O)N[C@@H](C[C@@H]1CCCC[N@@H+]1Cc1ccc2c(c1)OCCO2)c1ccccn1 ZINC000019081727 556696456 /nfs/dbraw/zinc/69/64/56/556696456.db2.gz WKRLUOBMVGYSDK-UNMCSNQZSA-N 1 0 437.584 4.501 40 0 IJABRO COc1cccc2ccc(C[N@@H+]3CCC[C@@H]([C@@H](NC(=O)C(C)(C)C)c4ccccn4)C3)nc21 ZINC000019081897 556696755 /nfs/dbraw/zinc/69/67/55/556696755.db2.gz UKJFZHIOZWBICV-HYBUGGRVSA-N 1 0 446.595 4.754 40 0 IJABRO CC(C)(C)c1n[nH]cc1C[NH+]1CCC([C@@H](NC(=O)CC2CCCC2)c2ccccn2)CC1 ZINC000019083483 556697902 /nfs/dbraw/zinc/69/79/02/556697902.db2.gz QTQAUOZZAIJVBB-XMMPIXPASA-N 1 0 437.632 4.752 40 0 IJABRO Cc1cc(C[C@@H]2COC[C@H]2[N@H+](Cc2ccncc2)Cc2ccc(C(F)(F)F)cc2)on1 ZINC000019120606 556700796 /nfs/dbraw/zinc/70/07/96/556700796.db2.gz MKICHUIBWGAGEM-DENIHFKCSA-N 1 0 431.458 4.657 40 0 IJABRO Cc1noc(C)c1COc1ccc(C[N@H+](C)C[C@@H](O)Cn2c(C)c(C)c3ccccc32)cc1 ZINC000257331903 556705924 /nfs/dbraw/zinc/70/59/24/556705924.db2.gz XUTSSLLLSHVEBF-HSZRJFAPSA-N 1 0 447.579 4.935 40 0 IJABRO C=Cn1ncc(C[N@@H+]2CCC[C@@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)c1C ZINC000019219910 556714392 /nfs/dbraw/zinc/71/43/92/556714392.db2.gz WDOYLMPLNPJVET-GOSISDBHSA-N 1 0 430.474 4.599 40 0 IJABRO Cc1nc([C@H](Cc2c[nH]c3ccccc23)[NH2+]Cc2ccc(Cl)c(Cl)c2)cc(=O)[nH]1 ZINC000019285162 556726869 /nfs/dbraw/zinc/72/68/69/556726869.db2.gz MOKFMNPYTLUEFO-FQEVSTJZSA-N 1 0 427.335 4.940 40 0 IJABRO Cc1nc([C@@H](Cc2c[nH]c3ccccc23)[NH2+]Cc2ccc(Cl)c(Cl)c2)cc(=O)[nH]1 ZINC000019285161 556726922 /nfs/dbraw/zinc/72/69/22/556726922.db2.gz MOKFMNPYTLUEFO-HXUWFJFHSA-N 1 0 427.335 4.940 40 0 IJABRO CCOC(=O)C1(Cc2cc(-c3ccccc3F)no2)CC[NH+](Cc2ccsc2)CC1 ZINC000019530215 556791320 /nfs/dbraw/zinc/79/13/20/556791320.db2.gz WACHDTXBAZTYTL-UHFFFAOYSA-N 1 0 428.529 4.930 40 0 IJABRO CCOc1cc(C[N@@H+]2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2)ccc1OC ZINC000019532017 556792594 /nfs/dbraw/zinc/79/25/94/556792594.db2.gz ANZXFZXXGURLCU-JOCHJYFZSA-N 1 0 447.583 4.739 40 0 IJABRO COc1ccc(-c2[nH]c3ncccc3c2C[NH+]2CCC(O)(c3ccc(F)cc3)CC2)cc1 ZINC000019557814 556799857 /nfs/dbraw/zinc/79/98/57/556799857.db2.gz VPJZQUZDQGROPD-UHFFFAOYSA-N 1 0 431.511 4.861 40 0 IJABRO COc1cc(C)c(C[N@@H+]2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1C ZINC000019567342 556807576 /nfs/dbraw/zinc/80/75/76/556807576.db2.gz NOBACTHCBNOOOD-QHCPKHFHSA-N 1 0 431.584 4.957 40 0 IJABRO COc1ccc(C[N@@H+]2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2)c(C)c1C ZINC000019577374 556815576 /nfs/dbraw/zinc/81/55/76/556815576.db2.gz SDTRXFRZKWCGBP-HSZRJFAPSA-N 1 0 431.584 4.957 40 0 IJABRO Cc1[nH]c2ccccc2c1[C@@H](O)C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(Cl)ccc1O2 ZINC000019581639 556819699 /nfs/dbraw/zinc/81/96/99/556819699.db2.gz PSRCSYBFNIBMGX-RTWAWAEBSA-N 1 0 426.944 4.514 40 0 IJABRO Cc1occc1-c1nc(NC2CC[NH+](Cc3cccc(F)c3)CC2)ncc1-c1cnccn1 ZINC000019583066 556820789 /nfs/dbraw/zinc/82/07/89/556820789.db2.gz NOZHUNXOHOMRSR-UHFFFAOYSA-N 1 0 444.514 4.718 40 0 IJABRO COc1cccc2cc(C[NH+]3CCC(c4cc(N(C)C)nc(-c5cccnc5)n4)CC3)oc21 ZINC000019584473 556821992 /nfs/dbraw/zinc/82/19/92/556821992.db2.gz LUWYRGXMEQFMAR-UHFFFAOYSA-N 1 0 443.551 4.739 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1 ZINC000006078273 556828450 /nfs/dbraw/zinc/82/84/50/556828450.db2.gz VHBOQGGJWHJKBW-UHFFFAOYSA-N 1 0 436.625 4.686 40 0 IJABRO COCC(=O)N[C@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2ccc(-c3ccc(F)cc3)cc2)C1 ZINC000019592993 556829157 /nfs/dbraw/zinc/82/91/57/556829157.db2.gz ARSCLKAEHBOKHS-HOFKKMOUSA-N 1 0 447.554 4.604 40 0 IJABRO Cc1cc(C)c2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000006300300 556831807 /nfs/dbraw/zinc/83/18/07/556831807.db2.gz QFXRALQXLYTZPP-UHFFFAOYSA-N 1 0 440.975 4.784 40 0 IJABRO CCOc1cc2c(cc1C[NH+]1CCC(c3ccc(-c4cnn(C)c4)cn3)CC1)O[C@H](C)C2 ZINC000019688068 556842710 /nfs/dbraw/zinc/84/27/10/556842710.db2.gz LQZLHVXHIDBCEJ-GOSISDBHSA-N 1 0 432.568 4.584 40 0 IJABRO Cn1cc(C[N@@H+]2CCC[C@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)c2cc(F)ccc21 ZINC000019689289 556843912 /nfs/dbraw/zinc/84/39/12/556843912.db2.gz KXLFUVBSTWAQJE-NRFANRHFSA-N 1 0 442.538 4.858 40 0 IJABRO CCn1ncc(C[N@@H+]2CCC[C@H](c3nc(N(C)C)ncc3-c3cccc(Cl)c3)C2)c1C ZINC000019693958 556848927 /nfs/dbraw/zinc/84/89/27/556848927.db2.gz OYFHRTBQGFPTHL-IBGZPJMESA-N 1 0 439.007 4.767 40 0 IJABRO CNc1cc(C2CC[NH+](Cc3ccc(-c4ccccc4)cc3)CC2)nc(CN(C)C(C)=O)n1 ZINC000019710103 556871948 /nfs/dbraw/zinc/87/19/48/556871948.db2.gz BHVJSWXTNOAQGP-UHFFFAOYSA-N 1 0 443.595 4.543 40 0 IJABRO Cc1ccc(CN2C(=O)CCc3c(C)nc([C@@H]4CCC[N@@H+]4CCc4ccccc4)nc32)cc1 ZINC000019743114 556887426 /nfs/dbraw/zinc/88/74/26/556887426.db2.gz ANVZSKGVKLTSJK-VWLOTQADSA-N 1 0 440.591 4.952 40 0 IJABRO Cc1cc2c(cc1C[N@@H+]1CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C1)OCO2 ZINC000072330434 556905558 /nfs/dbraw/zinc/90/55/58/556905558.db2.gz IZPLPUKKDKKGOC-UUOWRZLLSA-N 1 0 449.576 4.564 40 0 IJABRO Cc1cc(C[N@@H+]2CCC[C@@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc(C)c1O ZINC000072330511 556906240 /nfs/dbraw/zinc/90/62/40/556906240.db2.gz ANWDYKFITUTCDM-RDGATRHJSA-N 1 0 447.554 4.926 40 0 IJABRO O=C(CCc1ccccc1)N[C@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2cccc(F)c2)C1 ZINC000072330557 556906724 /nfs/dbraw/zinc/90/67/24/556906724.db2.gz AOLNUQZENUMDSL-HOFKKMOUSA-N 1 0 431.555 4.923 40 0 IJABRO O=C(CCc1ccccc1)N[C@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2cccc(F)c2)C1 ZINC000072330556 556906739 /nfs/dbraw/zinc/90/67/39/556906739.db2.gz AOLNUQZENUMDSL-KCWPFWIISA-N 1 0 431.555 4.923 40 0 IJABRO C=C1[NH+]=C(SCC(=O)Nc2c(C)cccc2C)N[C@@H](c2ccccc2)C1C(=O)OCC ZINC000408988073 556910650 /nfs/dbraw/zinc/91/06/50/556910650.db2.gz GUJMBKAPIXHXSN-QFIPXVFZSA-N 1 0 437.565 4.513 40 0 IJABRO Cc1cc(-c2cncnc2)cc([C@H]2CCC[N@@H+](Cc3cc4ccccc4nc3N(C)C)C2)n1 ZINC000072353672 556927651 /nfs/dbraw/zinc/92/76/51/556927651.db2.gz OEEBMDGLRKSQCD-NRFANRHFSA-N 1 0 438.579 4.841 40 0 IJABRO COCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCC[N@@H+]1Cc1cnc(C)s1 ZINC000072370506 556935083 /nfs/dbraw/zinc/93/50/83/556935083.db2.gz KCXZVBQPDHMVQT-KRWDZBQOSA-N 1 0 443.638 4.640 40 0 IJABRO CCc1nc(NC(=O)C2(Cc3cccc([C@@H]4CCC[N@H+](C)C4)c3)CCOCC2)sc1C ZINC000072372229 556941867 /nfs/dbraw/zinc/94/18/67/556941867.db2.gz IEUPFACDUYVEGW-OAQYLSRUSA-N 1 0 441.641 4.801 40 0 IJABRO COc1cccc(OC)c1C(=O)N1CCC[C@H](c2cc(Nc3ccccn3)cc(C)[nH+]2)C1 ZINC000072374882 556949460 /nfs/dbraw/zinc/94/94/60/556949460.db2.gz IPIDKHVVVPFHES-SFHVURJKSA-N 1 0 432.524 4.566 40 0 IJABRO Cc1cc(Nc2cnccn2)cc([C@@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)[nH+]1 ZINC000072374997 556950066 /nfs/dbraw/zinc/95/00/66/556950066.db2.gz YJHOEBHVVJJPHW-HXUWFJFHSA-N 1 0 440.551 4.744 40 0 IJABRO COc1cccc(CN2CC=CC[C@@H](C3CC[NH+](Cc4ccc5[nH]ccc5c4)CC3)C2=O)c1 ZINC000072380246 556958164 /nfs/dbraw/zinc/95/81/64/556958164.db2.gz JLSZEYDIXSMMON-SANMLTNESA-N 1 0 443.591 4.993 40 0 IJABRO CCOC(=O)C1(Cc2cc(-c3ccccc3)no2)CC[NH+](Cc2ccc(OC)cc2)CC1 ZINC000072393980 556965426 /nfs/dbraw/zinc/96/54/26/556965426.db2.gz GXSKDEUVMDPZCM-UHFFFAOYSA-N 1 0 434.536 4.738 40 0 IJABRO O=C(COc1cccc(Cl)c1)N1CCC[C@@]2(CCC[N@H+]2Cc2ccc(F)cc2)CC1 ZINC000585100315 557033952 /nfs/dbraw/zinc/03/39/52/557033952.db2.gz AYEJCMHROQCPBS-XMMPIXPASA-N 1 0 430.951 4.905 40 0 IJABRO CCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CC[NH+](Cc2ccncc2)CC1 ZINC000585166470 557128116 /nfs/dbraw/zinc/12/81/16/557128116.db2.gz PGMXPGKKYROLBB-UHFFFAOYSA-N 1 0 431.555 4.849 40 0 IJABRO O=C1C[C@H](c2ccccc2)[C@@H]2[C@@H](CCC[C@@H]2[NH2+]Cc2ccncc2)N1Cc1ccccc1 ZINC000585261763 557196627 /nfs/dbraw/zinc/19/66/27/557196627.db2.gz HUDKBULUDQLVOL-ASUDMDKOSA-N 1 0 425.576 4.925 40 0 IJABRO Cc1ccc(C2(C(=O)N3C[C@@H](c4ccccc4)[C@@H]4[NH2+]CCCCC[C@@H]43)CCOCC2)cc1 ZINC000585261871 557197292 /nfs/dbraw/zinc/19/72/92/557197292.db2.gz DAZJFCARCZEGIT-GSDHBNRESA-N 1 0 432.608 4.570 40 0 IJABRO CC(=O)OC[C@H](OC(C)=O)[C@H](Cc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000026897051 557250447 /nfs/dbraw/zinc/25/04/47/557250447.db2.gz HYKAASGBNDAOED-NSOVKSMOSA-N 1 0 445.559 4.795 40 0 IJABRO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013494588 557325546 /nfs/dbraw/zinc/32/55/46/557325546.db2.gz RXEAWMVMBCXAPG-NRFANRHFSA-N 1 0 436.604 4.864 40 0 IJABRO Cc1cccc(-c2noc(CN(C)C(=O)[C@H]3CCC[N@H+](Cc4ccccc4Cl)C3)n2)c1 ZINC000222596827 557358525 /nfs/dbraw/zinc/35/85/25/557358525.db2.gz BWFGYIJSJYMQRA-FQEVSTJZSA-N 1 0 438.959 4.569 40 0 IJABRO Cc1c(C)n(-c2ccccc2)c(C)c1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC[NH+](C)C ZINC000223249275 557451072 /nfs/dbraw/zinc/45/10/72/557451072.db2.gz BGUMADHSIPJESK-RPBOFIJWSA-N 1 0 447.652 4.722 40 0 IJABRO CCOc1c(Br)cc(Br)cc1C[NH2+]Cc1ccc2c(c1)OCO2 ZINC000016688081 557475173 /nfs/dbraw/zinc/47/51/73/557475173.db2.gz JUKBKBBQXNHEFY-UHFFFAOYSA-N 1 0 443.135 4.629 40 0 IJABRO CCc1ccc(OCC(=O)NCc2ccccc2C[NH+]2CCCCC2)c(Br)c1 ZINC000224830867 557656358 /nfs/dbraw/zinc/65/63/58/557656358.db2.gz OKHFHGZOARMVLD-UHFFFAOYSA-N 1 0 445.401 4.693 40 0 IJABRO Cc1ccc2[nH+]c(C)cc(NCCNC(=S)Nc3ccc(Oc4ccccc4)nn3)c2c1 ZINC000225221631 557701673 /nfs/dbraw/zinc/70/16/73/557701673.db2.gz NSXPXGHRFWLPNB-UHFFFAOYSA-N 1 0 444.564 4.832 40 0 IJABRO CNC(=O)c1sc2ccccc2c1[C@H]1CC[N@H+](Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000257238951 568683519 /nfs/dbraw/zinc/68/35/19/568683519.db2.gz HNFNZWTXTAACNP-SFHVURJKSA-N 1 0 444.560 4.833 40 0 IJABRO Cc1cc(C(=O)N(C)C)nc([C@@]2(C)CCC[N@H+](Cc3ccccc3-c3ccccc3F)C2)n1 ZINC000257285936 568704705 /nfs/dbraw/zinc/70/47/05/568704705.db2.gz PJMACRBAGOWSJA-MHZLTWQESA-N 1 0 446.570 4.847 40 0 IJABRO Cc1cc(C(=O)N(C)C)nc([C@]2(C)CCC[N@H+](Cc3ccccc3-c3ccccc3F)C2)n1 ZINC000257285935 568704819 /nfs/dbraw/zinc/70/48/19/568704819.db2.gz PJMACRBAGOWSJA-HHHXNRCGSA-N 1 0 446.570 4.847 40 0 IJABRO Cc1nc([C@@H]2CCC[N@H+](CCc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccc(F)cc1 ZINC000257288269 568705928 /nfs/dbraw/zinc/70/59/28/568705928.db2.gz PTOMRKJROPHPGV-JOCHJYFZSA-N 1 0 446.570 4.836 40 0 IJABRO Cc1ccc(C(C)(C)C(=O)N2CCC(c3cc(Nc4ncccn4)cc(C)[nH+]3)CC2)cc1 ZINC000257297882 568710383 /nfs/dbraw/zinc/71/03/83/568710383.db2.gz RJELNHRLFOLJCN-UHFFFAOYSA-N 1 0 429.568 4.916 40 0 IJABRO CC1(C)Cc2cc(C[NH+]3CCC(c4ccc(-c5ccc(C(N)=O)cc5)cn4)CC3)ccc2O1 ZINC000257326095 568722853 /nfs/dbraw/zinc/72/28/53/568722853.db2.gz WVTWWTOMBVWPJD-UHFFFAOYSA-N 1 0 441.575 4.941 40 0 IJABRO Cc1cccc(Nc2cc(C)[nH+]c(C3CCN(C(=O)c4n[nH]c5c4CCCCC5)CC3)c2)n1 ZINC000257327511 568723207 /nfs/dbraw/zinc/72/32/07/568723207.db2.gz XBPSEZVGZBDDBO-UHFFFAOYSA-N 1 0 444.583 4.849 40 0 IJABRO Cc1cc(Nc2cccc(F)c2)cc([C@H]2CCN(C(=O)c3ccc4c(c3)OCCO4)C2)[nH+]1 ZINC000257341978 568729470 /nfs/dbraw/zinc/72/94/70/568729470.db2.gz ZMPMQERNGHEBQY-SFHVURJKSA-N 1 0 433.483 4.674 40 0 IJABRO CC(C)(C)C1CCC(OC[C@@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000026780689 568738940 /nfs/dbraw/zinc/73/89/40/568738940.db2.gz HSZPUMZIPKYLJG-QUENFVSXSA-N 1 0 442.566 4.810 40 0 IJABRO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026780683 568739057 /nfs/dbraw/zinc/73/90/57/568739057.db2.gz CBPUGUZUVRCAPA-MSYGRNIXSA-N 1 0 442.566 4.666 40 0 IJABRO CC(C)Oc1ccc(C[N@@H+]2C[C@H](c3nccs3)[C@@]3(CCN(C4CCCC4)C3=O)C2)cc1 ZINC000306123262 568762498 /nfs/dbraw/zinc/76/24/98/568762498.db2.gz AITSJWHTYYFMJR-RCZVLFRGSA-N 1 0 439.625 4.691 40 0 IJABRO Cc1nc2c(n1C(C)C)CN(C(=O)c1ccc(F)cc1)CC21CC[NH+](CC(C)C)CC1 ZINC000306133941 568768174 /nfs/dbraw/zinc/76/81/74/568768174.db2.gz MZUSDLCNPOVXKD-UHFFFAOYSA-N 1 0 426.580 4.557 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@@H]([C@@H](NC(=O)Cc2ccccc2)c2ccccn2)C1 ZINC000019235949 569226136 /nfs/dbraw/zinc/22/61/36/569226136.db2.gz QXFYHGYGINJKEF-YIXXDRMTSA-N 1 0 443.591 4.711 40 0 IJABRO COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2sccc2C)C1 ZINC000019238621 569226372 /nfs/dbraw/zinc/22/63/72/569226372.db2.gz SVWNNNQRULKZAG-YADARESESA-N 1 0 435.593 4.843 40 0 IJABRO CC(C)n1c(C[N@@H+]2CC[C@H](c3c4cccnc4sc3C(=O)N(C)C)C2)nc2ccccc21 ZINC000019702123 569231786 /nfs/dbraw/zinc/23/17/86/569231786.db2.gz WMOHLRWMLKZBHJ-KRWDZBQOSA-N 1 0 447.608 4.918 40 0 IJABRO Cc1ncc(C[N@@H+]2CCC[C@@](O)(c3nc(C)c(CCOc4ccccc4)s3)CC2)s1 ZINC000019705236 569234134 /nfs/dbraw/zinc/23/41/34/569234134.db2.gz XIYCCSPKTQZDMR-QHCPKHFHSA-N 1 0 443.638 4.712 40 0 IJABRO CC[NH+](CC)[C@@H]1C[C@H](C(C)C)O[C@H](c2ccc(NC(=O)c3cnn4cc(C)cnc34)cc2)C1 ZINC000019711873 569235088 /nfs/dbraw/zinc/23/50/88/569235088.db2.gz ZEKFORQNQWXWAM-JRFVFWCSSA-N 1 0 449.599 4.877 40 0 IJABRO COC(=O)c1c2c(sc1NC(=O)c1ccc(C[N@@H+]3CCc4ccccc4C3)cc1)CCC2 ZINC000020242015 569241382 /nfs/dbraw/zinc/24/13/82/569241382.db2.gz XJWWXNPTZLECJV-UHFFFAOYSA-N 1 0 446.572 4.834 40 0 IJABRO COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000044855615 569249312 /nfs/dbraw/zinc/24/93/12/569249312.db2.gz XJPNKAZWDHNSLG-AVRDEDQJSA-N 1 0 442.987 4.979 40 0 IJABRO COc1ccccc1OCC[N@H+](C[C@@H](O)COc1cccc2[nH]c3ccccc3c21)C(C)C ZINC000065743083 569296860 /nfs/dbraw/zinc/29/68/60/569296860.db2.gz LQUBFKUWSKDUMH-HXUWFJFHSA-N 1 0 448.563 4.859 40 0 in-vitro IJABRO COc1ccc(C[N@@H+]2CCC[C@@](O)(c3nc(C)c(COc4ccccc4)s3)CC2)cc1 ZINC000019705260 569327474 /nfs/dbraw/zinc/32/74/74/569327474.db2.gz QGGLWXFIJNIIAL-VWLOTQADSA-N 1 0 438.593 4.913 40 0 IJABRO COc1c(C)cccc1C[NH+]1CCC(Cc2ncncc2C(=O)Nc2ccc(F)cc2)CC1 ZINC000019757194 569328753 /nfs/dbraw/zinc/32/87/53/569328753.db2.gz AJAPBRGMUAECLN-UHFFFAOYSA-N 1 0 448.542 4.640 40 0 IJABRO COc1ccc(C[NH+]2CCC(c3ncc(C(=O)Nc4ccc(F)cc4)c(C)n3)CC2)cc1 ZINC000019763964 569328891 /nfs/dbraw/zinc/32/88/91/569328891.db2.gz YLDORQLQYXIGHD-UHFFFAOYSA-N 1 0 434.515 4.565 40 0 IJABRO Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)ccc1F ZINC000328966567 569583990 /nfs/dbraw/zinc/58/39/90/569583990.db2.gz CMQAOQQLDNDDEG-UHFFFAOYSA-N 1 0 449.452 5.207 40 0 IJABRO CCc1cc(N2CCc3ccc(OC(F)(F)F)cc3C2)nc(NCc2ccccc2)[nH+]1 ZINC000329065994 569584833 /nfs/dbraw/zinc/58/48/33/569584833.db2.gz XWEOZZGKDOQSHX-UHFFFAOYSA-N 1 0 428.458 5.112 40 0 IJABRO CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CC[N@@H+]3C[C@@H]4C(=O)Nc3ccccc3)nn2)cc1 ZINC000008299291 291387656 /nfs/dbraw/zinc/38/76/56/291387656.db2.gz ZQBJGYWBEGXODV-ZTCOLXNVSA-N 1 0 443.595 4.592 40 0 biogenic,in-vitro IJABRO CC(=O)N1CCC([NH2+]C[C@@H]2C=C(C)[C@H](Cc3nc4ccccc4n3C)C[C@H]2C(C)C)CC1 ZINC000072320884 291387081 /nfs/dbraw/zinc/38/70/81/291387081.db2.gz NDBZHCADXLEAKZ-FIXSFTCYSA-N 1 0 436.644 4.571 40 0 biogenic,in-vitro IJABRO CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCN(CC(C)(C)C[NH+]4CCCC4)C3)cc2n1 ZINC000012220431 519832940 /nfs/dbraw/zinc/83/29/40/519832940.db2.gz QZBNIVWHHQAKCO-KRWDZBQOSA-N 1 0 437.554 4.783 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012711137 520647117 /nfs/dbraw/zinc/64/71/17/520647117.db2.gz QCPARXCIAMLPBB-UHFFFAOYSA-N 1 0 440.975 4.866 40 0 IJABRO CCCC[C@@H](CC)CNC(=O)C[N@@H+]1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1 ZINC000012859030 521030235 /nfs/dbraw/zinc/03/02/35/521030235.db2.gz HDWMZLOXEHLERX-HDDJIDQQSA-N 1 0 430.633 4.696 40 0 IJABRO COC(=O)c1c(NC(=O)c2ccc(C[NH+]3CCC(C)CC3)cc2)sc2c1CCCC2 ZINC000020460495 521769112 /nfs/dbraw/zinc/76/91/12/521769112.db2.gz XCHPMKJVUPCOCY-UHFFFAOYSA-N 1 0 426.582 4.898 40 0 IJABRO CC[C@H](OC[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC000034930427 522859149 /nfs/dbraw/zinc/85/91/49/522859149.db2.gz WJDHCLOFZSSEQT-NSOVKSMOSA-N 1 0 444.619 4.922 40 0 IJABRO COc1ccc([C@@H]2C[N@H+](C/C(C)=C/c3ccccc3)C[C@H]2c2cc(=O)[nH]c(C)n2)cc1OC ZINC000012163392 525257559 /nfs/dbraw/zinc/25/75/59/525257559.db2.gz WMUCTSINGCISPZ-FXPRHUDCSA-N 1 0 445.563 4.794 40 0 IJABRO CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@]1(O)Cc1nccc2ccccc21 ZINC000005011876 556028349 /nfs/dbraw/zinc/02/83/49/556028349.db2.gz DDZUATJAAJLKIR-WMVAVLGLSA-N 1 0 432.564 4.555 40 0 IJABRO CCOC(=O)N(C)C1(c2ccccc2)CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1 ZINC000005829935 556067291 /nfs/dbraw/zinc/06/72/91/556067291.db2.gz YDHQQGLVBFEOCO-UHFFFAOYSA-N 1 0 426.532 4.868 40 0 IJABRO CCOc1ccc(CCCNC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)cc1OC ZINC000039753438 556438692 /nfs/dbraw/zinc/43/86/92/556438692.db2.gz ZTQLNAOYEXKDMK-UHFFFAOYSA-N 1 0 445.003 4.708 40 0 IJABRO Cc1ccc([C@@H]([C@H](O)C(=O)c2c[nH]c3ccccc23)N2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000015017786 556486964 /nfs/dbraw/zinc/48/69/64/556486964.db2.gz WSWWWDORDMOHTF-XCZPVHLTSA-N 1 0 445.607 4.712 40 0 IJABRO CCOc1cc(C[NH2+][C@@H](CC)CO)cc(Br)c1OCc1ccccc1Cl ZINC000016611378 556618147 /nfs/dbraw/zinc/61/81/47/556618147.db2.gz OARNUIAHYZHDAT-INIZCTEOSA-N 1 0 442.781 4.941 40 0 IJABRO O=S(=O)(Cc1c(Cl)cccc1Cl)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044874852 556673965 /nfs/dbraw/zinc/67/39/65/556673965.db2.gz SJCQXCJGRVGJCX-UHFFFAOYSA-N 1 0 427.397 4.599 40 0 IJABRO O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000044938419 556682955 /nfs/dbraw/zinc/68/29/55/556682955.db2.gz PQTKQAALEFEPJQ-UHFFFAOYSA-N 1 0 425.532 4.624 40 0 IJABRO Cc1cc2c(cc1Cl)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc4c(c3)CCC4)CC1)O2 ZINC000019125678 556703218 /nfs/dbraw/zinc/70/32/18/556703218.db2.gz ZOZYMKYMRJACCR-XZOQPEGZSA-N 1 0 427.972 4.521 40 0 IJABRO Cc1[nH]c2cc(C)ccc2c1[C@@H](O)C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(C)c(C)cc1O2 ZINC000019219594 556714031 /nfs/dbraw/zinc/71/40/31/556714031.db2.gz IWTSXYYPRIADLF-RPWUZVMVSA-N 1 0 434.580 4.786 40 0 IJABRO Cc1[nH]c2cc(C)ccc2c1[C@@H](O)C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(Cl)ccc1O2 ZINC000019219604 556714167 /nfs/dbraw/zinc/71/41/67/556714167.db2.gz YJFWRHJPFLVMIQ-YADHBBJMSA-N 1 0 440.971 4.822 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC[C@@H](c2cncc(Oc3ccccc3)n2)C1 ZINC000257306285 556717650 /nfs/dbraw/zinc/71/76/50/556717650.db2.gz STQFAKCRLCLBST-JOCHJYFZSA-N 1 0 442.563 4.885 40 0 IJABRO COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2cccc(C)c2)C1 ZINC000019234965 556719361 /nfs/dbraw/zinc/71/93/61/556719361.db2.gz BSULTUGJESCVLW-GJZUVCINSA-N 1 0 429.564 4.782 40 0 IJABRO COc1c(C)cccc1C[NH+]1CCC([C@H](NC(=O)Cc2ccccc2)c2ccccn2)CC1 ZINC000019235931 556720587 /nfs/dbraw/zinc/72/05/87/556720587.db2.gz BVHWCMSGSVCZOP-MHZLTWQESA-N 1 0 443.591 4.711 40 0 IJABRO COc1cccc(C[NH+]2CCC([C@H](NC(=O)c3ccccc3C)c3ccccn3)CC2)c1 ZINC000019236869 556721964 /nfs/dbraw/zinc/72/19/64/556721964.db2.gz RCIXGRGKVQUBTD-SANMLTNESA-N 1 0 429.564 4.782 40 0 IJABRO Cc1ccc2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCC3)c(=O)[nH]c2c1C ZINC000000926545 556753361 /nfs/dbraw/zinc/75/33/61/556753361.db2.gz APZVUHVBUKJKFL-UHFFFAOYSA-N 1 0 434.588 4.581 40 0 IJABRO CC(C)n1cc(C[N@@H+]2C[C@@H](c3ccccn3)[C@]3(C2)CCCCC(=O)N3)c2ccc(F)cc21 ZINC000019454775 556764998 /nfs/dbraw/zinc/76/49/98/556764998.db2.gz OIADHOLUBVQQEJ-BKMJKUGQSA-N 1 0 434.559 4.785 40 0 IJABRO COc1ccc2c(c1)c(C[N@@H+]1C[C@@H](c3ccccn3)[C@]3(C1)CCCCC(=O)N3)cn2C(C)C ZINC000019454792 556765023 /nfs/dbraw/zinc/76/50/23/556765023.db2.gz FGNMLYCEXFBVQF-WNCULLNHSA-N 1 0 446.595 4.654 40 0 IJABRO COc1ccc2c(c1)[C@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(-c4ccccc4)cc3)CC1)O2 ZINC000019562199 556803612 /nfs/dbraw/zinc/80/36/12/556803612.db2.gz ODLRKUYNODALKM-CLJLJLNGSA-N 1 0 445.559 4.746 40 0 IJABRO COCCOc1cccc(C[N@@H+]2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c43)C2)c1 ZINC000019568901 556808888 /nfs/dbraw/zinc/80/88/88/556808888.db2.gz PZZLJZHHCCYFHU-QGZVFWFLSA-N 1 0 449.473 4.955 40 0 IJABRO COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000019568934 556809136 /nfs/dbraw/zinc/80/91/36/556809136.db2.gz XJPMIMWIIYHBCB-NLFFAJNJSA-N 1 0 433.527 4.613 40 0 IJABRO CCOc1ccccc1Cc1ccc([C@@H]2CCCN(C(=O)C3CC[NH+](C(C)C)CC3)C2)nc1 ZINC000019690341 556846140 /nfs/dbraw/zinc/84/61/40/556846140.db2.gz GIBAFBUVBZALEY-RUZDIDTESA-N 1 0 449.639 4.898 40 0 IJABRO COc1cccc2ccc(C[NH+]3CCC(c4cc(-c5cnn(C)c5)cc(C)n4)CC3)nc21 ZINC000019692197 556848476 /nfs/dbraw/zinc/84/84/76/556848476.db2.gz LCVSEOGAACYOMQ-UHFFFAOYSA-N 1 0 427.552 4.727 40 0 IJABRO CCn1ncc(C[N@@H+]2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)c1C ZINC000019693959 556848884 /nfs/dbraw/zinc/84/88/84/556848884.db2.gz PHVYQYGBSQVWPT-LJQANCHMSA-N 1 0 439.007 4.767 40 0 IJABRO CN(C)c1ncc(-c2ccc(C(F)(F)F)cc2)c([C@@H]2CCCC[N@@H+]2Cc2cnn(C)c2)n1 ZINC000019694385 556850315 /nfs/dbraw/zinc/85/03/15/556850315.db2.gz DYUIABKNWFXEAO-FQEVSTJZSA-N 1 0 444.505 4.689 40 0 IJABRO Cc1cccc(CNc2n[nH]c3nc([C@H]4CCC[N@H+](CCc5ccccc5)C4)ccc23)n1 ZINC000019742875 556886720 /nfs/dbraw/zinc/88/67/20/556886720.db2.gz QBDCBTUXBDMGPI-NRFANRHFSA-N 1 0 426.568 4.696 40 0 IJABRO O=C(Cc1ccccc1)N[C@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2ccc(F)c(F)c2)C1 ZINC000072330472 556905854 /nfs/dbraw/zinc/90/58/54/556905854.db2.gz BDXRNJPTNZUEFA-RLWLMLJZSA-N 1 0 435.518 4.672 40 0 IJABRO O=C(CCc1ccccc1)N[C@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2ccccc2F)C1 ZINC000072330546 556906256 /nfs/dbraw/zinc/90/62/56/556906256.db2.gz WIKNMOMOZXXNER-KCWPFWIISA-N 1 0 431.555 4.923 40 0 IJABRO C[NH+]1CCC(C(=O)N2CCC[C@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)CC1 ZINC000072350390 556920729 /nfs/dbraw/zinc/92/07/29/556920729.db2.gz FGZGHHXBBANYJO-IBGZPJMESA-N 1 0 431.502 4.815 40 0 IJABRO CNc1ncccc1C[N@@H+]1CCC[C@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 ZINC000072359133 556932154 /nfs/dbraw/zinc/93/21/54/556932154.db2.gz KRXVCPOLBFCJGW-KRWDZBQOSA-N 1 0 427.474 4.979 40 0 IJABRO Cc1cc(Nc2ccccn2)cc([C@@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)[nH+]1 ZINC000072374921 556949466 /nfs/dbraw/zinc/94/94/66/556949466.db2.gz UNZMNJNTNVCFTH-LJQANCHMSA-N 1 0 425.536 4.959 40 0 IJABRO Cc1ccc2[nH]nc(C(=O)N3CCC[C@@H](c4cc(Nc5ccccn5)cc(C)[nH+]4)C3)c2c1 ZINC000072375076 556950731 /nfs/dbraw/zinc/95/07/31/556950731.db2.gz TWWZAOKLXIHXJC-GOSISDBHSA-N 1 0 426.524 4.733 40 0 IJABRO COCc1cc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3cnccn3)n2)ccc1OC(C)C ZINC000072375841 556953351 /nfs/dbraw/zinc/95/33/51/556953351.db2.gz QYHNBEBGWOMBHD-JOCHJYFZSA-N 1 0 433.556 4.886 40 0 IJABRO COCc1cc(C[N@@H+]2CCC[C@H](c3cccc(Nc4ncccn4)n3)C2)ccc1OC(C)C ZINC000072376119 556954272 /nfs/dbraw/zinc/95/42/72/556954272.db2.gz UDODKVNPNSKJEI-NRFANRHFSA-N 1 0 447.583 4.928 40 0 IJABRO CN(C)c1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCC[N@@H+]2Cc2cccnc2)n1 ZINC000072376860 556955415 /nfs/dbraw/zinc/95/54/15/556955415.db2.gz FRHXENJTUWQKPX-HXUWFJFHSA-N 1 0 427.474 4.961 40 0 IJABRO Cc1cccc(CCN2C(=O)CCc3c(C)nc([C@@H]4CCC[N@@H+](C5CCCC5)C4)nc32)c1 ZINC000072380023 556957296 /nfs/dbraw/zinc/95/72/96/556957296.db2.gz WSEUYOUHMHUULF-JOCHJYFZSA-N 1 0 432.612 4.737 40 0 IJABRO O=C(c1sc2ccccc2c1C[C@H]1CCCCC[N@@H+]1Cc1cccnc1)N1CCOCC1 ZINC000072380075 556957591 /nfs/dbraw/zinc/95/75/91/556957591.db2.gz KOQOVIAPZNQERA-OAQYLSRUSA-N 1 0 449.620 4.756 40 0 IJABRO CC(C)c1snnc1C(=O)N1CCC[C@@]2(CCC[N@@H+]2Cc2cc(F)ccc2F)CC1 ZINC000585100344 557034164 /nfs/dbraw/zinc/03/41/64/557034164.db2.gz DLRBYCHMUDSKFU-JOCHJYFZSA-N 1 0 434.556 4.601 40 0 IJABRO O=C1C[C@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1ccccc1Sc1ccccc1 ZINC000101319348 557123234 /nfs/dbraw/zinc/12/32/34/557123234.db2.gz XCWXYYRCULNXPQ-QFIPXVFZSA-N 1 0 441.556 4.783 40 0 IJABRO CCN1CC[N@H+](Cc2cccc3[nH]ccc32)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000585183628 557139276 /nfs/dbraw/zinc/13/92/76/557139276.db2.gz REZDYXKONQJCIF-XMMPIXPASA-N 1 0 438.575 4.753 40 0 IJABRO CC[N@@H+]1CC[C@@]2(C(=O)Nc3ccccc3)CCN(C(=O)Nc3cccc(Cl)c3)CC[C@@H]12 ZINC000096145310 557174646 /nfs/dbraw/zinc/17/46/46/557174646.db2.gz JFQXHBBCHALIOG-ZJSXRUAMSA-N 1 0 440.975 4.687 40 0 IJABRO COc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Br)c1OCc1cccnc1 ZINC000022107321 557177594 /nfs/dbraw/zinc/17/75/94/557177594.db2.gz BXLZWRCDSIZGCF-UHFFFAOYSA-N 1 0 445.332 4.903 40 0 IJABRO COCCOc1ccc(C(=O)N2CC[C@@H](c3cc(Nc4cccc(F)c4)cc(C)[nH+]3)C2)cc1 ZINC000585260816 557193599 /nfs/dbraw/zinc/19/35/99/557193599.db2.gz GFVHIBKGWAYAOX-HXUWFJFHSA-N 1 0 449.526 4.928 40 0 IJABRO CC(=O)Nc1ccc(C[N@H+]2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2C)cc1 ZINC000096315926 557198468 /nfs/dbraw/zinc/19/84/68/557198468.db2.gz RICPGCUGDSLSLZ-XMMPIXPASA-N 1 0 444.583 4.599 40 0 IJABRO CC(C)(C)[C@H]1CC[C@](O)(C[N@@H+]2[C@@H](c3ccccc3)C[C@]3(C)[C@H]2CCC[C@@H](O)[C@@H]3O)CC1 ZINC000585283320 557222694 /nfs/dbraw/zinc/22/26/94/557222694.db2.gz NFWNTLYKJDGYBV-AJARFYLLSA-N 1 0 429.645 4.681 40 0 IJABRO Cc1ccc(C[NH+]2CCC(C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 ZINC000219409390 557243127 /nfs/dbraw/zinc/24/31/27/557243127.db2.gz VUNFKQWJRKNEGR-UHFFFAOYSA-N 1 0 438.959 4.569 40 0 IJABRO Cc1cccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4cccc(Cl)c4)CC3)n2)c1 ZINC000219412563 557243486 /nfs/dbraw/zinc/24/34/86/557243486.db2.gz PTBGLZGQFFFPJI-UHFFFAOYSA-N 1 0 438.959 4.569 40 0 IJABRO CC1(C)CC(N(Cc2ccc(F)cc2)Cc2ccc(OCC(=O)[O-])cc2)CC(C)(C)[NH2+]1 ZINC000013992598 557246085 /nfs/dbraw/zinc/24/60/85/557246085.db2.gz BTRCVIRZRHSIIM-UHFFFAOYSA-N 1 0 428.548 4.601 40 0 IJABRO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]C4CCCCC4)cc23)cc1 ZINC000057720853 557259184 /nfs/dbraw/zinc/25/91/84/557259184.db2.gz GTUDNVUJYFKQMJ-UHFFFAOYSA-N 1 0 428.536 4.812 40 0 IJABRO C[NH+](C)CCNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)C(C)(C)C)CC1 ZINC000100657909 557267581 /nfs/dbraw/zinc/26/75/81/557267581.db2.gz ZZRDIYFMTFNNPO-HDICACEKSA-N 1 0 443.657 4.629 40 0 IJABRO C[NH+]1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4Cl)c3)cc2)CC1 ZINC000219847822 557270414 /nfs/dbraw/zinc/27/04/14/557270414.db2.gz WULVBLQXMFCOOJ-UHFFFAOYSA-N 1 0 435.955 4.923 40 0 IJABRO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013494592 557325595 /nfs/dbraw/zinc/32/55/95/557325595.db2.gz JMXIMEQSFRMPPE-QFIPXVFZSA-N 1 0 436.604 4.864 40 0 IJABRO COc1ccc(-c2nnc(NC(=O)[C@@H]3CCC[N@H+](Cc4ccccc4Cl)C3)s2)cc1 ZINC000223105846 557432060 /nfs/dbraw/zinc/43/20/60/557432060.db2.gz MAGDOVAFQHGYLQ-QGZVFWFLSA-N 1 0 442.972 4.718 40 0 IJABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 ZINC000223242030 557450520 /nfs/dbraw/zinc/45/05/20/557450520.db2.gz HUCHHLDHFVIKRF-FGZHOGPDSA-N 1 0 441.000 4.919 40 0 IJABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 ZINC000223281941 557455486 /nfs/dbraw/zinc/45/54/86/557455486.db2.gz JENICTSPHPCPNX-DQEYMECFSA-N 1 0 441.604 4.560 40 0 IJABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 ZINC000223283465 557455564 /nfs/dbraw/zinc/45/55/64/557455564.db2.gz YGCVEORDMDSQRL-LEWJYISDSA-N 1 0 426.973 4.529 40 0 IJABRO COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)c1 ZINC000223560487 557486241 /nfs/dbraw/zinc/48/62/41/557486241.db2.gz FGYTXNZHSMCEAN-IBGZPJMESA-N 1 0 430.548 4.753 40 0 IJABRO CC[NH+](CC)Cc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1 ZINC000019631401 557507012 /nfs/dbraw/zinc/50/70/12/557507012.db2.gz YDGZQZQNMXNJEK-UHFFFAOYSA-N 1 0 440.396 4.971 40 0 IJABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 ZINC000224520170 557615806 /nfs/dbraw/zinc/61/58/06/557615806.db2.gz YGVMYALWJQMFLC-UHFFFAOYSA-N 1 0 443.994 4.603 40 0 IJABRO CC(C)n1c(=O)sc2cc(NC(=O)[C@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)ccc21 ZINC000225174938 557696318 /nfs/dbraw/zinc/69/63/18/557696318.db2.gz PDFIOHBMUFMTLK-KRWDZBQOSA-N 1 0 427.545 4.634 40 0 IJABRO COc1cccc(Nc2cc(C)[nH+]c([C@H]3CCN(C(=O)Cc4ccccc4OC)C3)c2)c1 ZINC000257213590 568671261 /nfs/dbraw/zinc/67/12/61/568671261.db2.gz CIFZGIQNORAVAZ-FQEVSTJZSA-N 1 0 431.536 4.709 40 0 IJABRO Cc1cc(Nc2ccccn2)cc(C2CCN(C(=O)c3n[nH]c4c3CCCCCC4)CC2)[nH+]1 ZINC000257232265 568679891 /nfs/dbraw/zinc/67/98/91/568679891.db2.gz GKBKUZBDHWRLQJ-UHFFFAOYSA-N 1 0 444.583 4.931 40 0 IJABRO c1ccc(O[C@H]2COC3(C2)CC[NH+](Cc2cccc(OCc4ccccn4)c2)CC3)cc1 ZINC000257234717 568681422 /nfs/dbraw/zinc/68/14/22/568681422.db2.gz GUVQYZUFLHJXRO-AREMUKBSSA-N 1 0 430.548 4.863 40 0 IJABRO Cc1nc(Nc2cc(C)[nH+]c([C@@H]3CCN(C(=O)COc4ccccc4F)C3)c2)sc1C ZINC000257263045 568694737 /nfs/dbraw/zinc/69/47/37/568694737.db2.gz LOCYQOYDSZMNIP-QGZVFWFLSA-N 1 0 440.544 4.741 40 0 IJABRO COc1cccc(Cc2cc(C)nc([C@@H]3CN(Cc4c(C)nn(C(C)C)c4C)CCO3)c2)c1 ZINC000257277684 568700983 /nfs/dbraw/zinc/70/09/83/568700983.db2.gz NYZFJFHXAICEMF-MHZLTWQESA-N 1 0 448.611 4.957 40 0 IJABRO COc1cccc(Cc2cc(C)nc([C@H]3CN(Cc4c(C)nn(C(C)C)c4C)CCO3)c2)c1 ZINC000257277683 568701225 /nfs/dbraw/zinc/70/12/25/568701225.db2.gz NYZFJFHXAICEMF-HHHXNRCGSA-N 1 0 448.611 4.957 40 0 IJABRO CC1CCN(c2cc(C3CC[NH+](Cc4ccccc4F)CC3)nc(-c3cnccn3)n2)CC1 ZINC000257284070 568703768 /nfs/dbraw/zinc/70/37/68/568703768.db2.gz PBDDVGVBSVPUOB-UHFFFAOYSA-N 1 0 446.574 4.689 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1 ZINC000257286442 568705005 /nfs/dbraw/zinc/70/50/05/568705005.db2.gz PLPKDINOYBXRAW-QHCPKHFHSA-N 1 0 443.591 4.552 40 0 IJABRO CCc1cccc2c(CN3CCO[C@H](c4c5ccccc5sc4C(N)=O)C3)cn(C)c21 ZINC000257310780 568715647 /nfs/dbraw/zinc/71/56/47/568715647.db2.gz UGNSHVJRHWHMKV-FQEVSTJZSA-N 1 0 433.577 4.628 40 0 IJABRO CC1(C)Cc2cc(C[N@@H+]3CCC[C@H](c4n[nH]cc4C(=O)N4CCCCCC4)C3)ccc2O1 ZINC000257325658 568722580 /nfs/dbraw/zinc/72/25/80/568722580.db2.gz WTVJOWHRJUKAHP-FQEVSTJZSA-N 1 0 436.600 4.519 40 0 IJABRO COc1ccc(CCN2CCc3nc([C@H]4CCC[N@@H+]4C4CCCCC4)ccc3C2=O)cc1 ZINC000257325931 568722790 /nfs/dbraw/zinc/72/27/90/568722790.db2.gz WVBXKFUCRROKCX-AREMUKBSSA-N 1 0 433.596 4.801 40 0 IJABRO CCN1CC[N@H+](Cc2ccc3cc[nH]c3c2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257331820 568725235 /nfs/dbraw/zinc/72/52/35/568725235.db2.gz XUKAGJVTQGTFTB-VWLOTQADSA-N 1 0 438.575 4.753 40 0 IJABRO Cc1cc(C)n2nc(C(=O)N3CC[C@@H](c4cc(Nc5ccc(F)cc5)cc(C)[nH+]4)C3)cc2n1 ZINC000257338937 568728186 /nfs/dbraw/zinc/72/81/86/568728186.db2.gz YZNHEQKCIQAPHJ-GOSISDBHSA-N 1 0 444.514 4.562 40 0 IJABRO Cc1cc(C)n2nc(C(=O)N3CC[C@H](c4cc(Nc5ccc(F)cc5)cc(C)[nH+]4)C3)cc2n1 ZINC000257338938 568728217 /nfs/dbraw/zinc/72/82/17/568728217.db2.gz YZNHEQKCIQAPHJ-SFHVURJKSA-N 1 0 444.514 4.562 40 0 IJABRO COc1ccc2c(c1)[C@H]1OCC3(CC[NH+](Cc4scnc4C)CC3)C[C@@H]1C(C)(C)O2 ZINC000257341848 568729450 /nfs/dbraw/zinc/72/94/50/568729450.db2.gz ZMDYQTPWQOJBKD-SIKLNZKXSA-N 1 0 428.598 4.991 40 0 IJABRO O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000261828142 568735923 /nfs/dbraw/zinc/73/59/23/568735923.db2.gz BDVFQIOWTQUFQE-CHQSNSNVSA-N 1 0 426.491 4.734 40 0 IJABRO CCCCC[NH+](CCCCC)C[C@@H](C)NC(=O)[C@H](C)n1cc(Br)c(C)n1 ZINC000006398428 568792064 /nfs/dbraw/zinc/79/20/64/568792064.db2.gz FGLYQBDHQHNYRX-AEFFLSMTSA-N 1 0 429.447 4.702 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@@H]([C@@H](NC(=O)CC(C)C)c3ccccn3)C2)cc1OC ZINC000227306683 569183192 /nfs/dbraw/zinc/18/31/92/569183192.db2.gz LXHUPULAFYZTFM-QFQXNSOFSA-N 1 0 439.600 4.605 40 0 IJABRO O[C@@]1(c2ccc(OC(F)F)cc2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2 ZINC000027517455 569217135 /nfs/dbraw/zinc/21/71/35/569217135.db2.gz ZREOFERMENGWDG-OAQYLSRUSA-N 1 0 441.420 4.957 40 0 IJABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(I)cc2C)CC1 ZINC000009062927 569219761 /nfs/dbraw/zinc/21/97/61/569219761.db2.gz LMIHIVBLKPLLFG-UHFFFAOYSA-N 1 0 448.348 4.759 40 0 IJABRO C/C(=C\c1ccccc1)C[N@@H+]1CCC[C@@H]([C@@H](NC(=O)c2ccccn2)c2ccccn2)C1 ZINC000019014393 569226200 /nfs/dbraw/zinc/22/62/00/569226200.db2.gz RVMWWVHTKRNJOS-VGEDVAHYSA-N 1 0 426.564 4.763 40 0 IJABRO O=C(N[C@@H](c1nccs1)[C@@H]1CCC[N@H+](Cc2cccc(OC3CCCC3)c2)C1)C1CC1 ZINC000019330882 569226260 /nfs/dbraw/zinc/22/62/60/569226260.db2.gz YXLJGEURENODKU-NFBKMPQASA-N 1 0 439.625 4.944 40 0 IJABRO Cc1nc2sccn2c1C[N@@H+]1CC[C@@H](c2cc(COc3cccc(Cl)c3)[nH]n2)C1 ZINC000019704363 569233263 /nfs/dbraw/zinc/23/32/63/569233263.db2.gz NGWGAQKSIINYJP-OAHLLOKOSA-N 1 0 427.961 4.649 40 0 IJABRO Cc1ncc(C(=O)NCc2ccccc2)c([C@H]2CCC[N@@H+]2Cc2cccc3cccnc32)n1 ZINC000019766678 569329274 /nfs/dbraw/zinc/32/92/74/569329274.db2.gz GHQUNXZARSNVRC-XMMPIXPASA-N 1 0 437.547 4.600 40 0 IJABRO CC[NH+](CC)CCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000022075627 520686371 /nfs/dbraw/zinc/68/63/71/520686371.db2.gz RHXPDMIOBFQIIV-UHFFFAOYSA-N 1 0 439.369 4.607 40 0 IJABRO Cc1cc2c(cc1Cl)[C@@H](O)CC1(CC[NH+](C[C@H](O)c3ccc4c(c3)CCC4)CC1)O2 ZINC000019125683 525605322 /nfs/dbraw/zinc/60/53/22/525605322.db2.gz ZOZYMKYMRJACCR-GOTSBHOMSA-N 1 0 427.972 4.521 40 0 IJABRO COc1cccc(C[NH+]2CCC([C@H](NC(C)=O)c3ccccn3)CC2)c1OC1CCCC1 ZINC000019020591 525935571 /nfs/dbraw/zinc/93/55/71/525935571.db2.gz HHEOVNSGBCOUEW-VWLOTQADSA-N 1 0 437.584 4.501 40 0 IJABRO CC1(C)CC(O)CC(C)(C)[NH+]1C[C@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000006394257 556086565 /nfs/dbraw/zinc/08/65/65/556086565.db2.gz MTFPIISKDVEJOU-VSFNCYNZSA-N 1 0 441.656 4.908 40 0 IJABRO COc1cccc(C[NH+]2CCC3(C[C@]4(CO3)Nc3cc(OC)ccc3-n3cccc34)CC2)c1 ZINC000012086181 556399712 /nfs/dbraw/zinc/39/97/12/556399712.db2.gz WMXFBYQUDCKCEX-HHHXNRCGSA-N 1 0 445.563 4.570 40 0 IJABRO O=C(C1CC[NH+](Cc2ccccc2Cl)CC1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000039745664 556438465 /nfs/dbraw/zinc/43/84/65/556438465.db2.gz RRYZCCPKPHRDNZ-UHFFFAOYSA-N 1 0 432.395 4.554 40 0 IJABRO CCOC(=O)c1c(NC(=O)C2CC[NH+](Cc3ccccc3F)CC2)sc2c1CCCC2 ZINC000039748711 556438480 /nfs/dbraw/zinc/43/84/80/556438480.db2.gz RZRXRAJFJCAQHH-UHFFFAOYSA-N 1 0 444.572 4.793 40 0 IJABRO COc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000016195700 556590054 /nfs/dbraw/zinc/59/00/54/556590054.db2.gz XHQBQBNAKVGDBN-OAQYLSRUSA-N 1 0 442.353 4.860 40 0 IJABRO CC[NH+]1CCN(c2ccc(NC(=O)/C=C/c3cc(Cl)cc(Cl)c3OC)cc2)CC1 ZINC000016681515 556623799 /nfs/dbraw/zinc/62/37/99/556623799.db2.gz CWDFWJRPIOZHAC-RUDMXATFSA-N 1 0 434.367 4.796 40 0 IJABRO Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C[N@H+]3CCC[C@@H](C)C3)cc2)CC1 ZINC000038857223 556626069 /nfs/dbraw/zinc/62/60/69/556626069.db2.gz UPAZPGGOQFFSMG-LJQANCHMSA-N 1 0 426.004 4.843 40 0 IJABRO COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000044855665 556671924 /nfs/dbraw/zinc/67/19/24/556671924.db2.gz LDBIPIQNKGREHY-QFIPXVFZSA-N 1 0 442.987 4.979 40 0 IJABRO CC(=O)N[C@H](c1ccccn1)C1CC[NH+](Cc2ccc(OCc3cccc(F)c3)cc2)CC1 ZINC000019020522 556693415 /nfs/dbraw/zinc/69/34/15/556693415.db2.gz KGRBPQVNTSPHGF-MHZLTWQESA-N 1 0 447.554 4.889 40 0 IJABRO Cc1cc(C[C@H]2COC[C@@H]2[N@H+](Cc2ccncc2)Cc2ccccc2C(F)(F)F)on1 ZINC000019120697 556700869 /nfs/dbraw/zinc/70/08/69/556700869.db2.gz UOGOYJOGMSPBMY-UGKGYDQZSA-N 1 0 431.458 4.657 40 0 IJABRO CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000257324520 556704940 /nfs/dbraw/zinc/70/49/40/556704940.db2.gz WPBITWURRQXJKU-UHFFFAOYSA-N 1 0 433.983 4.973 40 0 IJABRO COc1cc(C)ccc1C[N@@H+]1CCCC[C@H]1c1nc(N(C)C)ncc1-c1ccncc1C ZINC000019134027 556705420 /nfs/dbraw/zinc/70/54/20/556705420.db2.gz APVCZCYVCQMBSH-QHCPKHFHSA-N 1 0 431.584 4.957 40 0 IJABRO COc1ccc(C[NH+]2CCC(c3nnc(-c4ccc(C)s4)o3)CC2)c(OC)c1OC ZINC000019217836 556713173 /nfs/dbraw/zinc/71/31/73/556713173.db2.gz MBBKLMRWQSYJSU-UHFFFAOYSA-N 1 0 429.542 4.512 40 0 IJABRO C=Cn1cc(C[N@@H+]2CCC[C@@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)c(C)n1 ZINC000019219879 556714451 /nfs/dbraw/zinc/71/44/51/556714451.db2.gz CEXYPBPASATPBW-GOSISDBHSA-N 1 0 430.474 4.599 40 0 IJABRO Cn1cc(C[N@@H+]2CCC[C@H](c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)C2)cn1 ZINC000019290682 556730942 /nfs/dbraw/zinc/73/09/42/556730942.db2.gz JKCGCQOAZZXAIV-HNNXBMFYSA-N 1 0 446.502 4.590 40 0 IJABRO O=C(C1CCCCC1)N1CCCc2cc([C@H](O)C[NH+]3CCC(C(F)(F)F)CC3)ccc21 ZINC000019345568 556742289 /nfs/dbraw/zinc/74/22/89/556742289.db2.gz RFYSZQLAGPXDGT-JOCHJYFZSA-N 1 0 438.534 4.854 40 0 IJABRO CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCC[N@@H+](C2CCOCC2)C1 ZINC000019448921 556759077 /nfs/dbraw/zinc/75/90/77/556759077.db2.gz UGEUBSDEUXTAGA-VWLOTQADSA-N 1 0 426.626 4.743 40 0 IJABRO C[C@H](C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCCC1)C2)c1ccccc1 ZINC000019459288 556767021 /nfs/dbraw/zinc/76/70/21/556767021.db2.gz UDSKOHHIQQRQEL-CYFREDJKSA-N 1 0 448.611 4.730 40 0 IJABRO CCOc1ccc(C[NH2+][C@@H]2CCCN(C(=O)C3CC3)[C@H]2c2ccc(C)s2)cc1OC ZINC000019519853 556775619 /nfs/dbraw/zinc/77/56/19/556775619.db2.gz QVTLTIQVWMJFMW-AUSIDOKSSA-N 1 0 428.598 4.696 40 0 IJABRO CCCn1nc(C)c(-c2cc(C(=O)Nc3ccc(C[NH+]4CCCCCC4)cc3)n[nH]2)c1C ZINC000019525852 556783585 /nfs/dbraw/zinc/78/35/85/556783585.db2.gz QLBOKQRWNBWFLS-UHFFFAOYSA-N 1 0 434.588 4.928 40 0 IJABRO CCOc1cc(C[N@@H+]2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)ccc1OC ZINC000019532019 556792529 /nfs/dbraw/zinc/79/25/29/556792529.db2.gz ANZXFZXXGURLCU-QFIPXVFZSA-N 1 0 447.583 4.739 40 0 IJABRO CCOc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2ccc4ccccc4c2O3)cc1 ZINC000019532687 556792827 /nfs/dbraw/zinc/79/28/27/556792827.db2.gz SZQVTLMFASBLMX-DQEYMECFSA-N 1 0 433.548 4.623 40 0 IJABRO CCOc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2ccc4ccccc4c2O3)cc1 ZINC000019532689 556792885 /nfs/dbraw/zinc/79/28/85/556792885.db2.gz SZQVTLMFASBLMX-LOSJGSFVSA-N 1 0 433.548 4.623 40 0 IJABRO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000001374106 556792971 /nfs/dbraw/zinc/79/29/71/556792971.db2.gz LQTVBMKBCRJYBJ-QFIPXVFZSA-N 1 0 436.604 4.864 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1OC ZINC000019533846 556793672 /nfs/dbraw/zinc/79/36/72/556793672.db2.gz STTSQCJGOJUBJH-JOCHJYFZSA-N 1 0 447.583 4.739 40 0 IJABRO COc1ccc(CNC(=O)c2cc([C@H]3CCC[N@H+](Cc4cccc(Cl)c4)C3)no2)cc1 ZINC000019555817 556799118 /nfs/dbraw/zinc/79/91/18/556799118.db2.gz DCTQVOFQLSFAGA-IBGZPJMESA-N 1 0 439.943 4.646 40 0 IJABRO COc1ccc2c(c1)OC1(CC[NH+](C[C@H](O)c3ccc(-c4ccccc4)cc3)CC1)C[C@H]2O ZINC000019563051 556804126 /nfs/dbraw/zinc/80/41/26/556804126.db2.gz KWJNFTLACQOOPU-FTJBHMTQSA-N 1 0 445.559 4.746 40 0 IJABRO COc1cccc(C[NH+]2CCC(c3cc(C(F)(F)F)c4c(C)noc4n3)CC2)c1OC ZINC000019565060 556805927 /nfs/dbraw/zinc/80/59/27/556805927.db2.gz KFVDEMRZBYXKAA-UHFFFAOYSA-N 1 0 435.446 4.947 40 0 IJABRO COc1ccc(OC)c(C[N@@H+]2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c43)C2)c1 ZINC000019568876 556808959 /nfs/dbraw/zinc/80/89/59/556808959.db2.gz QLFUYOZBQSCVLR-CQSZACIVSA-N 1 0 435.446 4.947 40 0 IJABRO COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000019568940 556809201 /nfs/dbraw/zinc/80/92/01/556809201.db2.gz XJPMIMWIIYHBCB-CPJSRVTESA-N 1 0 433.527 4.613 40 0 IJABRO Cc1cc(C[NH+]2CCC([C@H](NC(=O)Cc3ccccc3)c3ccccn3)CC2)cc(C)c1O ZINC000019569968 556810067 /nfs/dbraw/zinc/81/00/67/556810067.db2.gz WTEHUXSZHUNQNB-MHZLTWQESA-N 1 0 443.591 4.716 40 0 IJABRO COc1cccc(C[NH+]2CCC(c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)CC2)c1OC ZINC000019575010 556814785 /nfs/dbraw/zinc/81/47/85/556814785.db2.gz ZYAMABFCCWQDQM-AUUYWEPGSA-N 1 0 438.494 4.587 40 0 IJABRO Cc1[nH]c2ccccc2c1[C@@H](O)C[NH+]1CCC2(CC1)C[C@H](O)c1cc(Cl)ccc1O2 ZINC000019581644 556819693 /nfs/dbraw/zinc/81/96/93/556819693.db2.gz PSRCSYBFNIBMGX-SFTDATJTSA-N 1 0 426.944 4.514 40 0 IJABRO COCCn1c(C)c(C[N@@H+]2CCC[C@@H](c3ccc(-c4cnn(C)c4)cn3)C2)c2ccccc21 ZINC000019689227 556843904 /nfs/dbraw/zinc/84/39/04/556843904.db2.gz AJMZXNGTTUBYQN-JOCHJYFZSA-N 1 0 443.595 4.771 40 0 IJABRO CNC(=O)c1ccc(-c2cc(C)nc([C@@H]3CCC[N@@H+]3Cc3c(C)nn(C(C)C)c3C)c2)cn1 ZINC000019690828 556846603 /nfs/dbraw/zinc/84/66/03/556846603.db2.gz HBDLXFNNPKNHPM-VWLOTQADSA-N 1 0 446.599 4.543 40 0 IJABRO O=C(NCc1ccc(Cl)cc1)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408864800 556873110 /nfs/dbraw/zinc/87/31/10/556873110.db2.gz ZJLUPFUEOWZZIP-UHFFFAOYSA-N 1 0 433.983 4.588 40 0 IJABRO Cc1cccc(C[NH+]2CCC3(C[C@]4(CO3)Nc3cc(Cl)ccc3-n3cccc34)CC2)n1 ZINC000072327238 556903541 /nfs/dbraw/zinc/90/35/41/556903541.db2.gz BRWYRFQOUCHKGW-RUZDIDTESA-N 1 0 434.971 4.910 40 0 IJABRO O=C(CCc1ccccc1)N[C@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000072330548 556906179 /nfs/dbraw/zinc/90/61/79/556906179.db2.gz SSJNHGFHPCFYQM-KCWPFWIISA-N 1 0 431.555 4.923 40 0 IJABRO COc1ccc(-c2cccc(C[N@@H+]3CCC[C@@H]([C@H](NC(C)=O)c4nccs4)C3)c2)cc1 ZINC000072337760 556910671 /nfs/dbraw/zinc/91/06/71/556910671.db2.gz RBYHDNJXBCXYID-VWNXMTODSA-N 1 0 435.593 4.908 40 0 IJABRO Cc1cc2nc([C@@H]3CCC[N@H+](Cc4cccc5cccnc54)C3)cc(C(F)(F)F)n2n1 ZINC000072340876 556912862 /nfs/dbraw/zinc/91/28/62/556912862.db2.gz AQYACIRDNWGLNP-QGZVFWFLSA-N 1 0 425.458 4.984 40 0 IJABRO COc1ccc(CN2C(=O)CCc3c(C)nc([C@H]4CCC[N@@H+](C5CCCCC5)C4)nc32)cc1 ZINC000072355729 556930423 /nfs/dbraw/zinc/93/04/23/556930423.db2.gz GTNUNDISZGCWOR-NRFANRHFSA-N 1 0 448.611 4.785 40 0 IJABRO CNc1ncccc1C[N@@H+]1CCC[C@@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1 ZINC000072359815 556933177 /nfs/dbraw/zinc/93/31/77/556933177.db2.gz VGJSBKXDNVLWNU-QGZVFWFLSA-N 1 0 427.474 4.979 40 0 IJABRO CC(C)c1ncc(C[N@@H+]2CC[C@H](c3cc(CCOc4cccc(Cl)c4)n[nH]3)C2)cn1 ZINC000072371731 556940507 /nfs/dbraw/zinc/94/05/07/556940507.db2.gz WKECMUVHMWNMGN-SFHVURJKSA-N 1 0 425.964 4.588 40 0 IJABRO COc1cccc(C(=O)N2CCC[C@@H](c3cc(Nc4nc(C)cc(C)n4)cc(C)[nH+]3)C2)c1 ZINC000072374827 556949126 /nfs/dbraw/zinc/94/91/26/556949126.db2.gz GUEWCBHCSCPULU-HXUWFJFHSA-N 1 0 431.540 4.569 40 0 IJABRO Cc1cc(Nc2ncccc2C)cc([C@@H]2CCCN(C(=O)Cn3cnc4ccccc43)C2)[nH+]1 ZINC000072374945 556949753 /nfs/dbraw/zinc/94/97/53/556949753.db2.gz XORRPFSTXYGZLC-HXUWFJFHSA-N 1 0 440.551 4.593 40 0 IJABRO Cc1ccn2cc(C(=O)N3CCC[C@H](c4cc(Nc5ncccc5C)cc(C)[nH+]4)C3)nc2c1 ZINC000072374995 556950077 /nfs/dbraw/zinc/95/00/77/556950077.db2.gz XPHVILDLVRCISC-FQEVSTJZSA-N 1 0 440.551 4.813 40 0 IJABRO COc1ccc(C[N@H+]2C[C@@H](c3ccccc3)[C@H](c3cc(C(F)(F)F)n[nH]3)C2)cc1OC ZINC000072395573 556967303 /nfs/dbraw/zinc/96/73/03/556967303.db2.gz OYIKMDBNNLYIMB-ZWKOTPCHSA-N 1 0 431.458 4.829 40 0 IJABRO CC(C)c1ncc(C[NH2+]C[C@H]2CC[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)CC2)cn1 ZINC000257336539 557006266 /nfs/dbraw/zinc/00/62/66/557006266.db2.gz YOWZENTZZLHTJF-XUTJKUGGSA-N 1 0 445.611 4.914 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006193486 557148626 /nfs/dbraw/zinc/14/86/26/557148626.db2.gz RBOJZKVTAAFQSX-UHFFFAOYSA-N 1 0 440.588 4.516 40 0 IJABRO O=C1C[C@H](c2ccccc2)[C@@H]2[C@@H](CCC[C@@H]2[NH2+]CCN2CCCC2)N1Cc1ccc(F)cc1 ZINC000585261845 557197165 /nfs/dbraw/zinc/19/71/65/557197165.db2.gz UUGAUVKDEPXDQJ-ASUDMDKOSA-N 1 0 449.614 4.565 40 0 IJABRO C[NH+]1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)cc2)CC1 ZINC000218993348 557222915 /nfs/dbraw/zinc/22/29/15/557222915.db2.gz LQTQFQMHSNDEQI-UHFFFAOYSA-N 1 0 435.955 4.923 40 0 IJABRO CC1CC[NH+](Cc2ccc(C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)cc2)CC1 ZINC000219236732 557232608 /nfs/dbraw/zinc/23/26/08/557232608.db2.gz XSUHSBHFVDZPOM-UHFFFAOYSA-N 1 0 438.959 4.894 40 0 IJABRO CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@H](C)[NH+]3CCCC3)CC2)n1 ZINC000100739096 557273668 /nfs/dbraw/zinc/27/36/68/557273668.db2.gz MNLIKWHFIYKJCQ-JAXLGGSGSA-N 1 0 435.616 4.536 40 0 IJABRO O=c1[nH]c2c(cc1C[NH2+]CCc1ccccc1)c(-c1ccc(F)cc1)nn2-c1ccccc1 ZINC000013564713 557340940 /nfs/dbraw/zinc/34/09/40/557340940.db2.gz RVUFJQIAQVQZAX-UHFFFAOYSA-N 1 0 438.506 4.852 40 0 IJABRO Cn1ccc2cc(NC(=O)C3(Cc4cccc([C@H]5CCC[N@H+](C)C5)c4)CCOCC3)ccc21 ZINC000072372232 557388360 /nfs/dbraw/zinc/38/83/60/557388360.db2.gz LCHFHCIIBUTRBN-DEOSSOPVSA-N 1 0 445.607 4.966 40 0 IJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1C1CCCC1 ZINC000223222068 557447448 /nfs/dbraw/zinc/44/74/48/557447448.db2.gz UVIFVMLUFNVDLN-GOTSBHOMSA-N 1 0 425.646 4.539 40 0 IJABRO COc1cc(C)c(S(=O)(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1C(C)C ZINC000224852598 557659079 /nfs/dbraw/zinc/65/90/79/557659079.db2.gz YZFXIAJWPMFTRT-UHFFFAOYSA-N 1 0 430.614 4.591 40 0 IJABRO Cc1cc(NCCNC(=S)Nc2ccc(Oc3ccccc3)nn2)c2ccccc2[nH+]1 ZINC000225221580 557701776 /nfs/dbraw/zinc/70/17/76/557701776.db2.gz NTOCPONLSTUJES-UHFFFAOYSA-N 1 0 430.537 4.524 40 0 IJABRO COc1ccc([C@H]2C[N@H+](Cc3ccccc3-c3ccccc3OC)CCN2C(C)=O)cc1 ZINC000257216232 568672612 /nfs/dbraw/zinc/67/26/12/568672612.db2.gz CTQOBDJVZDESIU-AREMUKBSSA-N 1 0 430.548 4.776 40 0 IJABRO Cc1nc2cc([C@@H]3CCC[N@@H+]3C[C@H]3CC=CCC3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000257217283 568673098 /nfs/dbraw/zinc/67/30/98/568673098.db2.gz CYJFUOMKNFMOTI-OFVILXPXSA-N 1 0 449.643 4.831 40 0 IJABRO CCN(CC)C(=O)C[N@@H+]1CCC[C@@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 ZINC000257220263 568674300 /nfs/dbraw/zinc/67/43/00/568674300.db2.gz DKFDNVRRBZPYRK-HXUWFJFHSA-N 1 0 433.518 4.739 40 0 IJABRO Cc1cccc(C[NH+]2CCC(Cc3ccc(-c4ccncc4)cc3)(C(=O)NC(C)C)CC2)n1 ZINC000257221019 568674932 /nfs/dbraw/zinc/67/49/32/568674932.db2.gz DNEIDVCBAVATRQ-UHFFFAOYSA-N 1 0 442.607 4.802 40 0 IJABRO O=C1C[C@H](c2ccccc2)[C@@H]2[C@@H](CCC[C@@H]2[NH2+]CCCn2ccnc2)N1Cc1ccccc1 ZINC000257232629 568680380 /nfs/dbraw/zinc/68/03/80/568680380.db2.gz GLRUPNGFKWODJD-ASUDMDKOSA-N 1 0 442.607 4.616 40 0 IJABRO Cc1ccc(Nc2cc(C)[nH+]c([C@H]3CCCN(C(=O)c4cn5cccnc5n4)C3)c2)cc1 ZINC000257298533 568710524 /nfs/dbraw/zinc/71/05/24/568710524.db2.gz RMDBGUQCWILXCJ-IBGZPJMESA-N 1 0 426.524 4.505 40 0 IJABRO Cc1cc(Nc2ccccn2)cc(C2CCN(C(=O)CCN(C)c3ccccc3F)CC2)[nH+]1 ZINC000257303587 568712941 /nfs/dbraw/zinc/71/29/41/568712941.db2.gz SHVZGAKJBOUZNF-UHFFFAOYSA-N 1 0 447.558 4.900 40 0 IJABRO Cc1csc(Nc2cc(C)[nH+]c([C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)c2)n1 ZINC000257303847 568713077 /nfs/dbraw/zinc/71/30/77/568713077.db2.gz SIZNSPNEQZQNCL-MRXNPFEDSA-N 1 0 446.573 4.606 40 0 IJABRO COc1cccc(C[N@@H+]2CC[C@H](c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)c1OC ZINC000257305175 568713579 /nfs/dbraw/zinc/71/35/79/568713579.db2.gz SOSKRYTWKCSMSB-INIZCTEOSA-N 1 0 433.430 4.762 40 0 IJABRO CC(C)(C)NC(=O)[C@@H]1C[C@H](c2ccn(C(C)(C)C)n2)[C@H](c2ccc(C(F)(F)F)cc2)[NH2+]1 ZINC000257322112 568720781 /nfs/dbraw/zinc/72/07/81/568720781.db2.gz WEQSNVUIBBVZCB-NEWSRXKRSA-N 1 0 436.522 4.758 40 0 IJABRO COc1cccc(-c2ccc3nc([C@H]4CCC[N@H+](Cc5cnn(C(C)C)c5)C4)nn3c2)c1 ZINC000306132598 568767395 /nfs/dbraw/zinc/76/73/95/568767395.db2.gz LNJBQZKCCVYZRP-QFIPXVFZSA-N 1 0 430.556 4.562 40 0 IJABRO Cc1cc(C)c(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000026781372 568895696 /nfs/dbraw/zinc/89/56/96/568895696.db2.gz OXUOQOOIJIPJBD-MHZLTWQESA-N 1 0 444.619 4.759 40 0 IJABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)cc1 ZINC000009063139 569219752 /nfs/dbraw/zinc/21/97/52/569219752.db2.gz ICZVWBBZMMHPAX-UHFFFAOYSA-N 1 0 441.575 4.776 40 0 IJABRO CC(C)(C)c1n[nH]cc1C[N@@H+]1CCC[C@H]([C@@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000019083503 569226123 /nfs/dbraw/zinc/22/61/23/569226123.db2.gz DCRAEIHXTNGAGT-AZUAARDMSA-N 1 0 437.613 4.547 40 0 IJABRO CC(C)n1c(C[N@@H+]2CC[C@@H](c3c4cccnc4sc3C(=O)N(C)C)C2)nc2ccccc21 ZINC000019702122 569231675 /nfs/dbraw/zinc/23/16/75/569231675.db2.gz WMOHLRWMLKZBHJ-QGZVFWFLSA-N 1 0 447.608 4.918 40 0 IJABRO COCc1cc(C[N@@H+]2CC[C@@H](c3ccc4c(NC(C)C)n[nH]c4n3)C2)ccc1OC(C)C ZINC000019705094 569233992 /nfs/dbraw/zinc/23/39/92/569233992.db2.gz ZZOBZRHRFLLVPB-LJQANCHMSA-N 1 0 437.588 4.701 40 0 IJABRO COc1ccc(OCCc2sc([C@@]3(O)CCC[N@@H+](C4CCCC4)CC3)nc2C)cc1 ZINC000019705414 569234273 /nfs/dbraw/zinc/23/42/73/569234273.db2.gz VFEANWSPPNDWNJ-XMMPIXPASA-N 1 0 430.614 4.698 40 0 IJABRO CCN(C(=O)Cc1nc2c(cc(C)cc2C)[nH]1)[C@H]1CCO[C@@H](c2ccc(C[NH+](C)C)cc2)C1 ZINC000019711807 569235083 /nfs/dbraw/zinc/23/50/83/569235083.db2.gz XSTNZCXPTJTIFW-LADGPHEKSA-N 1 0 448.611 4.553 40 0 IJABRO CN(C)C(=O)[C@@]1(Cc2cc(C3CCCCC3)no2)CC[N@H+](Cc2ccc3ncccc3c2)C1 ZINC000019739191 569236524 /nfs/dbraw/zinc/23/65/24/569236524.db2.gz MFPGRKDRJROJPQ-HHHXNRCGSA-N 1 0 446.595 4.794 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](Cc3cccc4cccnc43)C2)ncc1C(=O)Nc1ccccc1 ZINC000019765138 569238821 /nfs/dbraw/zinc/23/88/21/569238821.db2.gz IKQHZGFPEOUMOU-QFIPXVFZSA-N 1 0 437.547 4.965 40 0 IJABRO CCOc1ccc(NC(=O)c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000020241814 569241131 /nfs/dbraw/zinc/24/11/31/569241131.db2.gz LYSYZUDVUWWWHN-UHFFFAOYSA-N 1 0 429.564 4.655 40 0 IJABRO COc1ccc([C@H]2C[C@@H]([NH2+]C/C(C)=C/c3ccccc3)CC[C@]23CCC(=O)N3)cc1OC ZINC000019740324 569328226 /nfs/dbraw/zinc/32/82/26/569328226.db2.gz WYMDAPOVCIGGKP-UFCIUPLRSA-N 1 0 434.580 4.682 40 0 IJABRO COCc1cc(C[C@@H]2CC[C@H](O)[C@@H](C[NH+](CC3CCCCC3)CC3CCCCC3)O2)no1 ZINC000077262392 291390450 /nfs/dbraw/zinc/39/04/50/291390450.db2.gz TVVRRLPMVLQEIK-AYRHNUGRSA-N 1 0 448.648 4.735 40 0 biogenic,in-vitro IJABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Sc2ccccc2)o1 ZINC000223240913 193956976 /nfs/dbraw/zinc/95/69/76/193956976.db2.gz MYOIFUKFRUXJFL-FGZHOGPDSA-N 1 0 438.622 4.750 40 0 IJABRO CC(C)NC(=O)OC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2c1cc(-c2ccc3ccccc3c2)nn1C ZINC000012602732 519713481 /nfs/dbraw/zinc/71/34/81/519713481.db2.gz OQSSSYBBHWTCCN-WWNPGLIZSA-N 1 0 432.568 4.553 40 0 biogenic,in-vitro IJABRO CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2c1cc(-c2ccc3ccccc3c2)nn1C ZINC000012602725 519887461 /nfs/dbraw/zinc/88/74/61/519887461.db2.gz CCQFQNSLISDPAY-WWNPGLIZSA-N 1 0 432.568 4.554 40 0 biogenic,in-vitro IJABRO CCOc1cc(CNCC[NH+](CC)CC)cc(Br)c1OCc1ccccc1 ZINC000022075448 520714938 /nfs/dbraw/zinc/71/49/38/520714938.db2.gz HUHPEGIZYXOCBI-UHFFFAOYSA-N 1 0 435.406 4.858 40 0 IJABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000012706612 524057846 /nfs/dbraw/zinc/05/78/46/524057846.db2.gz PFGODONFBHQWLB-UHFFFAOYSA-N 1 0 438.547 4.606 40 0 IJABRO COc1ccc2c(c1)NC1(CC[NH+](Cc3cc4c(cc3Cl)OCO4)CC1)c1cccn1-2 ZINC000012117294 525551942 /nfs/dbraw/zinc/55/19/42/525551942.db2.gz XYLHBDNMEUDLMQ-UHFFFAOYSA-N 1 0 437.927 4.785 40 0 IJABRO c1csc(-c2nc(NC[C@H]3CC[N@H+](Cc4ccccc4)C3)ncc2-c2cnccn2)c1 ZINC000012184769 526575893 /nfs/dbraw/zinc/57/58/93/526575893.db2.gz VTDBGVLQHNQTHG-LJQANCHMSA-N 1 0 428.565 4.596 40 0 IJABRO Fc1ccc(NC2(c3nnnn3C3CCCCC3)CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000001664565 555708481 /nfs/dbraw/zinc/70/84/81/555708481.db2.gz HQXXCRRNPMVHET-UHFFFAOYSA-N 1 0 434.563 4.921 40 0 IJABRO CCOc1ccc(CNC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1OCC ZINC000039761057 556436349 /nfs/dbraw/zinc/43/63/49/556436349.db2.gz WJZFCRUBXRQSLO-UHFFFAOYSA-N 1 0 430.976 4.666 40 0 IJABRO CCOc1ccc(CNC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1OCC ZINC000039761393 556436741 /nfs/dbraw/zinc/43/67/41/556436741.db2.gz UHGWJEOHTYCPMR-UHFFFAOYSA-N 1 0 430.976 4.666 40 0 IJABRO CCOC(=O)c1c(NC(=O)C2CC[NH+](Cc3ccc(C)cc3)CC2)sc2c1CCCC2 ZINC000039758399 556441718 /nfs/dbraw/zinc/44/17/18/556441718.db2.gz RAIIFOLPIRVOFG-UHFFFAOYSA-N 1 0 440.609 4.963 40 0 IJABRO Cc1ccc([C@H]([C@@H](O)C(=O)c2c[nH]c3ccccc23)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000015017789 556486871 /nfs/dbraw/zinc/48/68/71/556486871.db2.gz BPHPGHHSGYSUAA-IXCJQBJRSA-N 1 0 439.559 4.583 40 0 IJABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000038831457 556622184 /nfs/dbraw/zinc/62/21/84/556622184.db2.gz OCOGDRHSJBESRR-UHFFFAOYSA-N 1 0 443.994 4.603 40 0 IJABRO CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038855425 556625682 /nfs/dbraw/zinc/62/56/82/556625682.db2.gz DEEQJZBFFZPVSN-IEBWSBKVSA-N 1 0 427.976 4.719 40 0 IJABRO CCOc1cc(C[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccccc1Cl ZINC000016688652 556626744 /nfs/dbraw/zinc/62/67/44/556626744.db2.gz SQBYLGASSRVYFE-CYBMUJFWSA-N 1 0 428.754 4.551 40 0 IJABRO CC(C)(C)C(=O)N[C@H](C[C@@H]1CCCC[N@@H+]1Cc1ccc2c(c1)OCCO2)c1ccccn1 ZINC000019081730 556696418 /nfs/dbraw/zinc/69/64/18/556696418.db2.gz WKRLUOBMVGYSDK-RBBKRZOGSA-N 1 0 437.584 4.501 40 0 IJABRO CC(C)(C)Nc1c(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)[nH+]c2ccc(F)cn21 ZINC000019083106 556697545 /nfs/dbraw/zinc/69/75/45/556697545.db2.gz WGMFHFXBXLJZOM-UHFFFAOYSA-N 1 0 426.511 4.772 40 0 IJABRO c1ccc(COc2ccccc2C[N@@H+]2CCOC[C@H](Cc3ccc4cnccc4c3)C2)nc1 ZINC000257201915 556701281 /nfs/dbraw/zinc/70/12/81/556701281.db2.gz AJQAPJYUUYCZAA-HSZRJFAPSA-N 1 0 439.559 4.900 40 0 IJABRO Cc1[nH]c2ccc(F)cc2c1[C@@H](O)C[NH+]1CCC2(CC1)C[C@H](O)c1cc(C)c(C)cc1O2 ZINC000019125110 556702753 /nfs/dbraw/zinc/70/27/53/556702753.db2.gz IGEDSXKEPFPCRT-GOTSBHOMSA-N 1 0 438.543 4.616 40 0 IJABRO Cc1[nH]c2ccccc2c1[C@@H](O)C[NH+]1CCC2(CC1)C[C@H](O)c1cc(Cl)c(C)cc1O2 ZINC000019125621 556703223 /nfs/dbraw/zinc/70/32/23/556703223.db2.gz WSJFAQGUISZBKH-VXKWHMMOSA-N 1 0 440.971 4.822 40 0 IJABRO COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)Cn2c(C)nc3ccccc32)o1 ZINC000257344528 556703351 /nfs/dbraw/zinc/70/33/51/556703351.db2.gz ZXRSMJBYHVPBDO-QHCPKHFHSA-N 1 0 444.535 4.686 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCOC[C@@H](Cc2cncc3ccccc32)C1 ZINC000257327853 556705168 /nfs/dbraw/zinc/70/51/68/556705168.db2.gz XDAGNGXYSVCENT-QFIPXVFZSA-N 1 0 443.591 4.552 40 0 IJABRO CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000257327891 556705676 /nfs/dbraw/zinc/70/56/76/556705676.db2.gz XDEXZXXJJRNHSF-UHFFFAOYSA-N 1 0 433.983 4.973 40 0 IJABRO COc1cc(C[NH+]2CCC(O)(c3ccc(C)cc3)CC2)ccc1OCc1c(C)noc1C ZINC000019208598 556708165 /nfs/dbraw/zinc/70/81/65/556708165.db2.gz VTAMCCQCGIAIDK-UHFFFAOYSA-N 1 0 436.552 4.671 40 0 IJABRO O=C(NCC1CCCC1)[C@@H]1C[C@H](c2ccn(-c3ccccc3)n2)[C@H](c2cccc(F)c2)[NH2+]1 ZINC000257284640 556715219 /nfs/dbraw/zinc/71/52/19/556715219.db2.gz PDPGXUYYOKOMIZ-VJTSUQJLSA-N 1 0 432.543 4.505 40 0 IJABRO COc1ccccc1C[NH+]1CCC([C@@H](NC(=O)c2ccccc2C)c2ccccn2)CC1 ZINC000019236876 556721967 /nfs/dbraw/zinc/72/19/67/556721967.db2.gz YQRBOCRLDVCOFT-AREMUKBSSA-N 1 0 429.564 4.782 40 0 IJABRO OC1(c2cccnc2)[C@@H]2CCC[C@H]1C[N@@H+](Cc1ccc(OCc3cccc(F)c3)cc1)C2 ZINC000019293940 556732993 /nfs/dbraw/zinc/73/29/93/556732993.db2.gz PSTYOCVHJKZSJO-VKSRLUHHSA-N 1 0 432.539 4.919 40 0 IJABRO Cc1ccc2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCCC3)c(=O)[nH]c2c1C ZINC000000926543 556753443 /nfs/dbraw/zinc/75/34/43/556753443.db2.gz YXFMZFBYPLEWPK-UHFFFAOYSA-N 1 0 448.615 4.972 40 0 IJABRO Fc1cccc(Nc2cc(-c3ccncc3)nc([C@@H]3CC[N@H+](Cc4ccccn4)C3)n2)c1 ZINC000019401531 556753798 /nfs/dbraw/zinc/75/37/98/556753798.db2.gz ITCZWEIFDNOSRL-LJQANCHMSA-N 1 0 426.499 4.806 40 0 IJABRO COc1ccc(OC)c(C[NH+]2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)c1 ZINC000019450321 556761274 /nfs/dbraw/zinc/76/12/74/556761274.db2.gz LUWSRPNVZRMGAO-UHFFFAOYSA-N 1 0 447.583 4.756 40 0 IJABRO COC(=O)c1ccc(C[NH+]2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)cc1 ZINC000019450326 556761312 /nfs/dbraw/zinc/76/13/12/556761312.db2.gz HCLIGMFEVCIQPC-UHFFFAOYSA-N 1 0 445.567 4.525 40 0 IJABRO CC[C@@H](C)n1[nH]c(=O)c2c1nc(C(F)(F)F)cc2C1CC[NH+](Cc2ccncc2)CC1 ZINC000019500045 556771719 /nfs/dbraw/zinc/77/17/19/556771719.db2.gz NLZHWPBFTMVJNB-CQSZACIVSA-N 1 0 433.478 4.901 40 0 IJABRO CCn1ncc(Cl)c1C(=O)NC1CC[NH+](C[C@@H](c2ccccc2)C2CCCC2)CC1 ZINC000019523994 556781292 /nfs/dbraw/zinc/78/12/92/556781292.db2.gz WJQVDBSMRQFBNJ-NRFANRHFSA-N 1 0 429.008 4.725 40 0 IJABRO CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2cccc(OC)c2)C1 ZINC000019528737 556789089 /nfs/dbraw/zinc/78/90/89/556789089.db2.gz GBSXVOAPAHDIBB-NDEPHWFRSA-N 1 0 443.591 4.718 40 0 IJABRO Cc1cccc2cc(CN(CC[NH+]3CCCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c12 ZINC000001378315 556795201 /nfs/dbraw/zinc/79/52/01/556795201.db2.gz YUVPUXHMRCYBFW-UHFFFAOYSA-N 1 0 438.959 4.620 40 0 IJABRO COc1ccc2c(c1)OC1(CC[NH+](C[C@H](O)c3ccc(-c4ccccc4)cc3)CC1)C[C@@H]2O ZINC000019563048 556804017 /nfs/dbraw/zinc/80/40/17/556804017.db2.gz KWJNFTLACQOOPU-UIOOFZCWSA-N 1 0 445.559 4.746 40 0 IJABRO COc1ccc2c(c1)OC1(CC[NH+](C[C@@H](O)c3ccc(-c4ccccc4)cc3)CC1)C[C@H]2O ZINC000019563045 556804077 /nfs/dbraw/zinc/80/40/77/556804077.db2.gz KWJNFTLACQOOPU-CLJLJLNGSA-N 1 0 445.559 4.746 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)c1OC ZINC000019564361 556805234 /nfs/dbraw/zinc/80/52/34/556805234.db2.gz ADZOIFOSRCVVKV-AWEZNQCLSA-N 1 0 435.446 4.947 40 0 IJABRO COc1ccc(C[NH+]2CCC(c3noc4nc(C)cc(C(F)(F)F)c43)CC2)c(OC)c1 ZINC000019569122 556809461 /nfs/dbraw/zinc/80/94/61/556809461.db2.gz IMRBARVXBJOYBB-UHFFFAOYSA-N 1 0 435.446 4.947 40 0 IJABRO COc1ccc(CC[NH+]2CCC([C@H]3CC=CCN(Cc4cccc(OC)c4)C3=O)CC2)cc1 ZINC000019698349 556856502 /nfs/dbraw/zinc/85/65/02/556856502.db2.gz QCIKZAUUYDGQFQ-HHHXNRCGSA-N 1 0 448.607 4.563 40 0 IJABRO CCOc1cc(F)ccc1NC(=O)c1ccc([C@@H]2CCC[N@H+](Cc3ccccn3)C2)nc1 ZINC000019706082 556863854 /nfs/dbraw/zinc/86/38/54/556863854.db2.gz OFCQLKPSNDKLOK-LJQANCHMSA-N 1 0 434.515 4.646 40 0 IJABRO COc1ccc(C)cc1NC(=O)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408869486 556874511 /nfs/dbraw/zinc/87/45/11/556874511.db2.gz SHXPDSDREVZCCJ-UHFFFAOYSA-N 1 0 429.564 4.574 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@@H]([C@H](NC(=O)c2cccs2)c2ccccn2)C1 ZINC000072330437 556905520 /nfs/dbraw/zinc/90/55/20/556905520.db2.gz KCQUFYKEMYKCRU-XXBNENTESA-N 1 0 435.593 4.843 40 0 IJABRO Cc1cccc(C[N@@H+]2CCC[C@H](c3ncc(C(=O)NCc4ccc(F)cc4)c(C)n3)C2)c1 ZINC000019765486 556909890 /nfs/dbraw/zinc/90/98/90/556909890.db2.gz GRTCFVDKEJPLGI-QFIPXVFZSA-N 1 0 432.543 4.542 40 0 IJABRO C=C1[NH+]=C(SCC(=O)Nc2c(C)cccc2C)N[C@H](c2ccccc2)C1C(=O)OCC ZINC000408988071 556910637 /nfs/dbraw/zinc/91/06/37/556910637.db2.gz GUJMBKAPIXHXSN-JOCHJYFZSA-N 1 0 437.565 4.513 40 0 IJABRO C[NH+]1CCC(C(=O)N2CCC[C@@H](c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)C2)CC1 ZINC000072350411 556920744 /nfs/dbraw/zinc/92/07/44/556920744.db2.gz BXWPWIFORPLIRV-HXUWFJFHSA-N 1 0 445.529 4.739 40 0 IJABRO CCn1c(C[N@@H+]2CCC[C@H]2Cc2c3ccccc3sc2C(=O)NC)nc2ccccc21 ZINC000072370352 556934609 /nfs/dbraw/zinc/93/46/09/556934609.db2.gz MJWOMNTXDYHIRQ-KRWDZBQOSA-N 1 0 432.593 4.838 40 0 IJABRO CC(=O)Nc1ccc(C[N@@H+]2CCCCC[C@@H]2Cc2c3ccccc3sc2C(N)=O)cc1 ZINC000072370747 556936384 /nfs/dbraw/zinc/93/63/84/556936384.db2.gz RTUYXPRNKPDULF-HXUWFJFHSA-N 1 0 435.593 4.946 40 0 IJABRO CC(C)c1ncc(C[N@@H+]2CC[C@@H](c3cc(CCOc4cccc(Cl)c4)n[nH]3)C2)cn1 ZINC000072371732 556940519 /nfs/dbraw/zinc/94/05/19/556940519.db2.gz WKECMUVHMWNMGN-GOSISDBHSA-N 1 0 425.964 4.588 40 0 IJABRO OCCCn1cc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3nccs3)n2)c2ccccc21 ZINC000072375762 556952988 /nfs/dbraw/zinc/95/29/88/556952988.db2.gz MHSMGDSATPKFDD-QFIPXVFZSA-N 1 0 433.581 4.956 40 0 IJABRO COCCn1c(C)c(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ncccn3)n2)c2ccccc21 ZINC000072375779 556953061 /nfs/dbraw/zinc/95/30/61/556953061.db2.gz CXBXDJWBTQLUTE-XMMPIXPASA-N 1 0 442.567 4.862 40 0 IJABRO CCc1nnc(Nc2cccc([C@@H]3CCC[N@H+](Cc4c(OC)cccc4OC)C3)n2)s1 ZINC000072376067 556953909 /nfs/dbraw/zinc/95/39/09/556953909.db2.gz QHMOAZLDGSWZRA-MRXNPFEDSA-N 1 0 439.585 4.636 40 0 IJABRO COc1ccc2nc(C[N@@H+]3CCC[C@H]([C@H](NC(=O)C(C)(C)C)c4ccccn4)C3)ccc2c1 ZINC000072398597 556970342 /nfs/dbraw/zinc/97/03/42/556970342.db2.gz GJFHNYWRROEXLQ-CPJSRVTESA-N 1 0 446.595 4.754 40 0 IJABRO COC(=O)c1c(NC(=O)c2ccc(C[N@@H+]3CCC[C@H](C)C3)cc2)sc2c1CCCC2 ZINC000020106856 556983026 /nfs/dbraw/zinc/98/30/26/556983026.db2.gz JVTIEMJOXUYTBD-INIZCTEOSA-N 1 0 426.582 4.898 40 0 IJABRO CC(C)c1snnc1C(=O)N1CCC[C@]2(CCC[N@@H+]2Cc2cc(F)ccc2F)CC1 ZINC000585100348 557033968 /nfs/dbraw/zinc/03/39/68/557033968.db2.gz DLRBYCHMUDSKFU-QFIPXVFZSA-N 1 0 434.556 4.601 40 0 IJABRO Cc1ccc(CC(=O)N2CCC[C@@]3(C2)C[N@H+](C(C)C)Cc2c(-c4ccccc4)ncn23)cc1 ZINC000585106737 557040928 /nfs/dbraw/zinc/04/09/28/557040928.db2.gz HAHBWLFUWLUOTP-MUUNZHRXSA-N 1 0 442.607 4.643 40 0 IJABRO CCOc1cc(C[NH2+]CCN(C)C)cc(Br)c1OCc1ccccc1Cl ZINC000023471956 557093595 /nfs/dbraw/zinc/09/35/95/557093595.db2.gz LHFMUYDDVVCKDN-UHFFFAOYSA-N 1 0 441.797 4.731 40 0 IJABRO CNC(=O)C1(Cc2ccccc2-c2cccnc2)CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000585166178 557128931 /nfs/dbraw/zinc/12/89/31/557128931.db2.gz LXETYPLIRJKMHJ-UHFFFAOYSA-N 1 0 433.983 4.973 40 0 IJABRO COc1ccc(C[NH+]2CCC(c3nc4ccc(-c5cccc(OC)c5)cn4n3)CC2)cc1 ZINC000096038226 557166006 /nfs/dbraw/zinc/16/60/06/557166006.db2.gz WHKYPCUXSNNQAX-UHFFFAOYSA-N 1 0 428.536 4.793 40 0 IJABRO COc1ccc(C[NH2+]Cc2cc(Br)c(OCc3cccnc3)c(OC)c2)cc1 ZINC000022107448 557177494 /nfs/dbraw/zinc/17/74/94/557177494.db2.gz GNRAJSSNHLNOTO-UHFFFAOYSA-N 1 0 443.341 4.730 40 0 IJABRO Cc1ccc(-c2nc(-c3noc4ccc(C(=O)N5CCC([NH+](C)C)CC5)cc43)co2)cc1 ZINC000096154310 557177960 /nfs/dbraw/zinc/17/79/60/557177960.db2.gz UWJGFNWEXWIYSZ-UHFFFAOYSA-N 1 0 430.508 4.624 40 0 IJABRO O=C([C@@H]1CCCC[NH2+]1)N1CCC(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC1 ZINC000585262922 557203288 /nfs/dbraw/zinc/20/32/88/557203288.db2.gz DUMHOJKRCDVOIJ-NRFANRHFSA-N 1 0 447.608 4.797 40 0 IJABRO O=C([C@H]1CCCC[NH2+]1)N1CCC(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC1 ZINC000585262925 557203342 /nfs/dbraw/zinc/20/33/42/557203342.db2.gz DUMHOJKRCDVOIJ-OAQYLSRUSA-N 1 0 447.608 4.797 40 0 IJABRO O=C(NCc1ccccc1)c1ccccc1NC(=O)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000010339129 557217905 /nfs/dbraw/zinc/21/79/05/557217905.db2.gz GQLVYZWTPYHMDK-UHFFFAOYSA-N 1 0 427.548 4.855 40 0 IJABRO Cc1ccc(C[NH+]2CCC(C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)CC2)cc1 ZINC000219409308 557243211 /nfs/dbraw/zinc/24/32/11/557243211.db2.gz SUYOKKRRXDWFKA-UHFFFAOYSA-N 1 0 438.959 4.569 40 0 IJABRO Cc1nonc1CN(C)C(=O)c1sc2ccccc2c1[C@H]1CC[C@H](C[NH+](C)C)CC1 ZINC000100658932 557268714 /nfs/dbraw/zinc/26/87/14/557268714.db2.gz ZPNMZJZQLWQCJC-CALCHBBNSA-N 1 0 426.586 4.700 40 0 IJABRO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500094 557329922 /nfs/dbraw/zinc/32/99/22/557329922.db2.gz NLGSGZTVTPFZDZ-NRFANRHFSA-N 1 0 436.604 4.864 40 0 IJABRO Cc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCC[N@H+](Cc4ccccc4Cl)C3)n2)cc1 ZINC000222596992 557358392 /nfs/dbraw/zinc/35/83/92/557358392.db2.gz GSAOYEWUKMDUAY-FQEVSTJZSA-N 1 0 438.959 4.569 40 0 IJABRO C[C@@H](O)C[N@H+](Cc1cccn1Cc1ccc(Cl)c(Cl)c1)Cc1ccc2c(c1)OCO2 ZINC000013991920 557400073 /nfs/dbraw/zinc/40/00/73/557400073.db2.gz HITMOMIPLSSFHT-MRXNPFEDSA-N 1 0 447.362 4.955 40 0 IJABRO Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)o2)cc1 ZINC000223262982 557452270 /nfs/dbraw/zinc/45/22/70/557452270.db2.gz UDGBTSORLGULBA-YADHBBJMSA-N 1 0 438.622 4.668 40 0 IJABRO CCOc1cc(C[NH2+]CCOC)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688439 557475464 /nfs/dbraw/zinc/47/54/64/557475464.db2.gz NAUVDQBVVNUYEI-UHFFFAOYSA-N 1 0 428.754 4.816 40 0 IJABRO CCCOC(=O)c1cc(N)ccc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000225487663 557728732 /nfs/dbraw/zinc/72/87/32/557728732.db2.gz ZLPSZEWXACNTOV-UHFFFAOYSA-N 1 0 429.564 4.747 40 0 IJABRO C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)C1 ZINC000225561786 557742587 /nfs/dbraw/zinc/74/25/87/557742587.db2.gz DCLRXYAGNXGAIA-JOCHJYFZSA-N 1 0 436.596 4.874 40 0 IJABRO CC1CC[NH+](CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)CC1 ZINC000225573989 557745217 /nfs/dbraw/zinc/74/52/17/557745217.db2.gz CNYAEQKDYSUGQS-UHFFFAOYSA-N 1 0 440.559 4.623 40 0 IJABRO C[NH+](C)CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1 ZINC000225581988 557746777 /nfs/dbraw/zinc/74/67/77/557746777.db2.gz YUAFINUELFOCFK-UHFFFAOYSA-N 1 0 437.367 4.621 40 0 IJABRO CC(C)[NH+]1CCC(C(=O)N2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)CC1 ZINC000257229921 568678770 /nfs/dbraw/zinc/67/87/70/568678770.db2.gz FZZWSTFCGAZMFN-LADGPHEKSA-N 1 0 440.628 4.664 40 0 IJABRO CC(=O)NCc1cc([C@H]2CCC[N@@H+]2Cc2ccccc2OCc2cccc(F)c2)ccn1 ZINC000257278286 568701366 /nfs/dbraw/zinc/70/13/66/568701366.db2.gz OBPFTBDZWWCVPL-RUZDIDTESA-N 1 0 433.527 4.773 40 0 IJABRO COc1cccc(Nc2cc(C)[nH+]c([C@@H]3CCN(C(=O)c4ccc5c(c4)OCCO5)C3)c2)c1 ZINC000257278893 568701769 /nfs/dbraw/zinc/70/17/69/568701769.db2.gz OECHXNNWAOEFJS-LJQANCHMSA-N 1 0 445.519 4.543 40 0 IJABRO COc1ccc(Nc2cc(C)[nH+]c([C@@H]3CCN(C(=O)c4ccc5c(c4)OCCO5)C3)c2)cc1 ZINC000257281054 568702853 /nfs/dbraw/zinc/70/28/53/568702853.db2.gz ONKSWMLCEYMOMX-LJQANCHMSA-N 1 0 445.519 4.543 40 0 IJABRO COc1cccc(Cc2ccc(C3CCN(C(=O)CC[N@@H+]4CCC[C@@H](C)C4)CC3)nc2)c1 ZINC000257296878 568709868 /nfs/dbraw/zinc/70/98/68/568709868.db2.gz REUDORLCZMKHMA-OAQYLSRUSA-N 1 0 435.612 4.509 40 0 IJABRO CC(C)(C)NC(=O)[C@@H]1C[C@@H](c2ccn(C(C)(C)C)n2)[C@H](c2cccc(C(F)(F)F)c2)[NH2+]1 ZINC000257323249 568721262 /nfs/dbraw/zinc/72/12/62/568721262.db2.gz WJIMZEJGXXIKMX-WDSOQIARSA-N 1 0 436.522 4.758 40 0 IJABRO CCN1CC[N@H+](Cc2ccc3cc[nH]c3c2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257331819 568725155 /nfs/dbraw/zinc/72/51/55/568725155.db2.gz XUKAGJVTQGTFTB-RUZDIDTESA-N 1 0 438.575 4.753 40 0 IJABRO C[N@H+](Cc1cc(OCc2ccccc2)ccc1OCc1ccccc1)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257335629 568726797 /nfs/dbraw/zinc/72/67/97/568726797.db2.gz YLCXOUOQHLQANZ-STROYTFGSA-N 1 0 447.575 4.551 40 0 IJABRO O=C1N(CC2CC2)CC[C@@]12C[N@@H+](C(c1ccccc1)c1ccccc1)C[C@H]2c1cccnc1 ZINC000306136953 568769693 /nfs/dbraw/zinc/76/96/93/568769693.db2.gz QHGPRPYRTHWFAX-WNJJXGMVSA-N 1 0 437.587 4.899 40 0 IJABRO CC[NH+]1CCN(c2ccc(NC(=O)c3ncoc3-c3ccc4ccccc4c3)cc2)CC1 ZINC000013565455 568905022 /nfs/dbraw/zinc/90/50/22/568905022.db2.gz OVOCDEHYUPQCLQ-UHFFFAOYSA-N 1 0 426.520 4.889 40 0 IJABRO O=C(Cc1csc(-c2ccccc2)n1)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@H]21 ZINC000257198618 568921738 /nfs/dbraw/zinc/92/17/38/568921738.db2.gz DQWLWHLGJIMHCR-JIEYXDDVSA-N 1 0 433.621 4.774 40 0 IJABRO CSc1ccc([C@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000016993790 569169775 /nfs/dbraw/zinc/16/97/75/569169775.db2.gz NLDNRVNLXRHVIU-RUZDIDTESA-N 1 0 449.620 4.849 40 0 IJABRO O[C@]1(c2ccc(OC(F)F)cc2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2 ZINC000027517456 569217075 /nfs/dbraw/zinc/21/70/75/569217075.db2.gz ZREOFERMENGWDG-NRFANRHFSA-N 1 0 441.420 4.957 40 0 IJABRO CCOc1ccc(CCCNC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1OC ZINC000009062652 569219663 /nfs/dbraw/zinc/21/96/63/569219663.db2.gz YNEWVOYDWDNUEY-UHFFFAOYSA-N 1 0 445.003 4.708 40 0 IJABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)CC2)cc1 ZINC000009063171 569219764 /nfs/dbraw/zinc/21/97/64/569219764.db2.gz OBVFUEXDKDIZNC-UHFFFAOYSA-N 1 0 433.596 4.862 40 0 IJABRO CC(C)Oc1cccc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)c3ccccn3)c3ccccn3)C2)c1 ZINC000019450866 569226544 /nfs/dbraw/zinc/22/65/44/569226544.db2.gz PAXPZFAIOXDMHG-BKMJKUGQSA-N 1 0 444.579 4.647 40 0 IJABRO COCc1cc(C[N@@H+]2CC[C@H](c3ccc4c(NC(C)C)n[nH]c4n3)C2)ccc1OC(C)C ZINC000019705095 569233949 /nfs/dbraw/zinc/23/39/49/569233949.db2.gz ZZOBZRHRFLLVPB-IBGZPJMESA-N 1 0 437.588 4.701 40 0 IJABRO CC(=O)Nc1ccc(C[N@@H+]2CC[C@]3(C)[C@H]2CCCCC(=O)N3Cc2ccccc2C)cc1 ZINC000019713725 569235675 /nfs/dbraw/zinc/23/56/75/569235675.db2.gz BRKXMQHVLYAHJI-XNMGPUDCSA-N 1 0 433.596 4.889 40 0 IJABRO COc1ccc(NC(=O)c2cnc(C)nc2CC2CC[NH+](C[C@H]3CC=CCC3)CC2)cc1 ZINC000019757171 569236978 /nfs/dbraw/zinc/23/69/78/569236978.db2.gz GSAWNGRSVUZZJN-NRFANRHFSA-N 1 0 434.584 4.657 40 0 IJABRO Cc1nc([C@H]2CCC[N@@H+]2CCc2ccccc2)nc2c1CCC(=O)N2CCc1ccccc1 ZINC000019696061 569326807 /nfs/dbraw/zinc/32/68/07/569326807.db2.gz ZPQZZYQDWFHDDM-RUZDIDTESA-N 1 0 440.591 4.687 40 0 IJABRO Cc1ncc(C(=O)NCc2ccccc2)c([C@@H]2CCC[N@@H+]2Cc2ccnc3ccccc23)n1 ZINC000019766695 569329267 /nfs/dbraw/zinc/32/92/67/569329267.db2.gz HGVCMMZACGAFPW-VWLOTQADSA-N 1 0 437.547 4.600 40 0 IJABRO Cn1nc(-c2ccc(F)cc2)cc1[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2COC(=O)Nc1ccccc1 ZINC000008635880 291393224 /nfs/dbraw/zinc/39/32/24/291393224.db2.gz UQYRDJHBBLEXLQ-BWAGFHJFSA-N 1 0 434.515 4.653 40 0 biogenic,in-vitro IJABRO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000035031397 519803223 /nfs/dbraw/zinc/80/32/23/519803223.db2.gz CBPUGUZUVRCAPA-TWHAJKEOSA-N 1 0 442.566 4.666 40 0 IJABRO CC[C@@H](OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC000034930425 523035274 /nfs/dbraw/zinc/03/52/74/523035274.db2.gz WJDHCLOFZSSEQT-VSGBNLITSA-N 1 0 444.619 4.922 40 0 IJABRO COc1ccc(C)cc1C[N@@H+]1CCC[C@@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000035360902 523810738 /nfs/dbraw/zinc/81/07/38/523810738.db2.gz LOIOGLKPSFDZTF-OFNKIYASSA-N 1 0 435.593 4.843 40 0 IJABRO Cc1cc(C)c2cc(CN(CCC[NH+](C)C)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 ZINC000012704921 524350625 /nfs/dbraw/zinc/35/06/25/524350625.db2.gz KFCGJULIWURWKR-UHFFFAOYSA-N 1 0 440.975 4.784 40 0 IJABRO CC[C@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@]1(O)Cc1nccc2ccccc21 ZINC000005011877 556028288 /nfs/dbraw/zinc/02/82/88/556028288.db2.gz DDZUATJAAJLKIR-IUGBQFMMSA-N 1 0 432.564 4.555 40 0 IJABRO CCN(CC)C(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039763914 556436933 /nfs/dbraw/zinc/43/69/33/556436933.db2.gz AOJMVORAJLXGTN-UHFFFAOYSA-N 1 0 427.976 4.673 40 0 IJABRO O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039753027 556438768 /nfs/dbraw/zinc/43/87/68/556438768.db2.gz IIOFREKFDCWACW-UHFFFAOYSA-N 1 0 439.987 4.817 40 0 IJABRO Cc1ccc(N2CC[NH+](C[C@H](O)COc3cc4ccccc4c4c3CCCC4)CC2)cc1C ZINC000031949749 556528185 /nfs/dbraw/zinc/52/81/85/556528185.db2.gz OINLUSFSXHYEKA-VWLOTQADSA-N 1 0 444.619 4.897 40 0 IJABRO CCOC(=O)C1CCN(C(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000037547412 556604850 /nfs/dbraw/zinc/60/48/50/556604850.db2.gz UIRGSMWQYZCQII-UHFFFAOYSA-N 1 0 448.607 4.557 40 0 IJABRO CCOc1cc(C[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccccc1Cl ZINC000016688653 556626741 /nfs/dbraw/zinc/62/67/41/556626741.db2.gz SQBYLGASSRVYFE-ZDUSSCGKSA-N 1 0 428.754 4.551 40 0 IJABRO CC(=O)N[C@H](c1ccccn1)C1CC[NH+](Cc2cccc(OCc3ccc(F)cc3)c2)CC1 ZINC000019020566 556693397 /nfs/dbraw/zinc/69/33/97/556693397.db2.gz WMGDKJUIALAPJY-MHZLTWQESA-N 1 0 447.554 4.889 40 0 IJABRO CC(=O)N[C@@H](c1ccccn1)C1CC[NH+](Cc2ccc(OCc3cccc(F)c3)cc2)CC1 ZINC000019020524 556693433 /nfs/dbraw/zinc/69/34/33/556693433.db2.gz KGRBPQVNTSPHGF-HHHXNRCGSA-N 1 0 447.554 4.889 40 0 IJABRO c1cnc(Oc2cccc(C[N@H+]3CCOC[C@@H](Cc4cncc5ccccc54)C3)c2)nc1 ZINC000257313073 556703420 /nfs/dbraw/zinc/70/34/20/556703420.db2.gz UQXXRWHOLGVZQG-NRFANRHFSA-N 1 0 426.520 4.508 40 0 IJABRO O=C(Cc1ccc(F)cc1)N[C@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000257223905 556708161 /nfs/dbraw/zinc/70/81/61/556708161.db2.gz DZKJCPJXMYSFBE-LVXARBLLSA-N 1 0 435.518 4.672 40 0 IJABRO C=Cn1cc(C[N@@H+]2CCC[C@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)c(C)n1 ZINC000019219876 556714546 /nfs/dbraw/zinc/71/45/46/556714546.db2.gz CEXYPBPASATPBW-SFHVURJKSA-N 1 0 430.474 4.599 40 0 IJABRO COc1ccc(C[NH+]2CCC(Cc3cccc(-c4cccnc4)c3)(C(N)=O)CC2)c(C)c1C ZINC000257279789 556714767 /nfs/dbraw/zinc/71/47/67/556714767.db2.gz OIEMEUKORMEXLL-UHFFFAOYSA-N 1 0 443.591 4.684 40 0 IJABRO Cc1cccc(C[N@H+]2CCC[C@](Cc3ccccc3-c3cccnc3)(C(=O)NC(C)C)C2)n1 ZINC000019236192 556720738 /nfs/dbraw/zinc/72/07/38/556720738.db2.gz VIRBOBNXBYOXGG-MUUNZHRXSA-N 1 0 442.607 4.802 40 0 IJABRO Cc1cccc(C[N@H+]2CCC[C@](Cc3ccc(-c4ccncc4)cc3)(C(=O)NC(C)C)C2)n1 ZINC000019236184 556720910 /nfs/dbraw/zinc/72/09/10/556720910.db2.gz YNOPVAQXLUOOFQ-MUUNZHRXSA-N 1 0 442.607 4.802 40 0 IJABRO O=C(c1ccncc1)N1C[C@@H](c2ccsc2)[C@@H]2C[N@H+](Cc3ccc(F)c(F)c3)CC[C@@H]21 ZINC000019292954 556732609 /nfs/dbraw/zinc/73/26/09/556732609.db2.gz CYKCENRBQKWVLY-JTAQYXEDSA-N 1 0 439.531 4.552 40 0 IJABRO CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCC[N@@H+](C2CCOCC2)C1 ZINC000019448919 556759101 /nfs/dbraw/zinc/75/91/01/556759101.db2.gz UGEUBSDEUXTAGA-RUZDIDTESA-N 1 0 426.626 4.743 40 0 IJABRO CC(C)Oc1ccc(C[N@H+]2C[C@H]3CCC[C@@H](C2)C3(O)c2nccn2Cc2ccccc2)cc1 ZINC000019450559 556761620 /nfs/dbraw/zinc/76/16/20/556761620.db2.gz UJKQGGCNTMNITC-GYKVFZPVSA-N 1 0 445.607 4.838 40 0 IJABRO COc1ccc(CN(Cc2ccncc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1Cn1cccn1 ZINC000019461041 556767463 /nfs/dbraw/zinc/76/74/63/556767463.db2.gz YLXPFMNNSCHEDE-UHFFFAOYSA-N 1 0 447.627 4.646 40 0 IJABRO CCCC(=O)NCCn1nc(C2CC[NH+](CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c2cccnc21 ZINC000019501753 556773282 /nfs/dbraw/zinc/77/32/82/556773282.db2.gz JZXTUCFMIZXHCX-GMAHTHKFSA-N 1 0 449.643 4.519 40 0 IJABRO CCCNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CCC[N@H+](Cc2cccc(C)n2)C1 ZINC000019503557 556775309 /nfs/dbraw/zinc/77/53/09/556775309.db2.gz RDAIIKONXRQEEB-MUUNZHRXSA-N 1 0 442.607 4.803 40 0 IJABRO Cc1ccc2cc(CN(CC[NH+]3CCCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 ZINC000001352987 556781019 /nfs/dbraw/zinc/78/10/19/556781019.db2.gz WZIDMTDUAZJKRI-UHFFFAOYSA-N 1 0 438.959 4.620 40 0 IJABRO COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)Cc4ccccc4)C[C@@H]32)cc1 ZINC000019557630 556799815 /nfs/dbraw/zinc/79/98/15/556799815.db2.gz NAAWOPRLFCWQSH-JCYYIGJDSA-N 1 0 440.587 4.754 40 0 IJABRO COc1cccc(CNC(=O)c2cc([C@@H]3CCC[N@H+](Cc4cccc(Cl)c4)C3)no2)c1 ZINC000019565598 556806308 /nfs/dbraw/zinc/80/63/08/556806308.db2.gz CGICFAZWQOABLS-LJQANCHMSA-N 1 0 439.943 4.646 40 0 IJABRO COc1cccc2ccc(C[N@@H+]3CCC[C@@H](c4cc(C(=O)NC5CCCCC5)on4)C3)nc21 ZINC000019568451 556808506 /nfs/dbraw/zinc/80/85/06/556808506.db2.gz CHMXAXZWTBLSFG-LJQANCHMSA-N 1 0 448.567 4.674 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c43)C2)cc1OC ZINC000019568886 556808917 /nfs/dbraw/zinc/80/89/17/556808917.db2.gz LDCOBNLGPJDKHU-HNNXBMFYSA-N 1 0 435.446 4.947 40 0 IJABRO COc1cccc(OC)c1C[NH+]1CCC(c2noc3nc(C)cc(C(F)(F)F)c32)CC1 ZINC000019569111 556809366 /nfs/dbraw/zinc/80/93/66/556809366.db2.gz XOVNJSOEFQFDKI-UHFFFAOYSA-N 1 0 435.446 4.947 40 0 IJABRO COCC(=O)N[C@@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2ccc(-c3ccc(F)cc3)cc2)C1 ZINC000019592994 556829120 /nfs/dbraw/zinc/82/91/20/556829120.db2.gz ARSCLKAEHBOKHS-WNCULLNHSA-N 1 0 447.554 4.604 40 0 IJABRO COc1ccc2c(c1)C=C(C[NH+]1CCC(c3cc(-c4ccc(N)nc4)cc(C)n3)CC1)CO2 ZINC000019692192 556848519 /nfs/dbraw/zinc/84/85/19/556848519.db2.gz OEZULASAWNOPBB-UHFFFAOYSA-N 1 0 442.563 4.698 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@@H](c3ccc4c(NCc5cccc(C)n5)n[nH]c4n3)C2)c1 ZINC000019742885 556886692 /nfs/dbraw/zinc/88/66/92/556886692.db2.gz COWMBQZAJKGTOI-HXUWFJFHSA-N 1 0 442.567 4.662 40 0 IJABRO COc1ccc(C[NH+]2CCC3(C[C@]4(CO3)Nc3cc(OC)ccc3-n3cccc34)CC2)cc1 ZINC000072327202 556903615 /nfs/dbraw/zinc/90/36/15/556903615.db2.gz NHBQVFVOYWJUFL-HHHXNRCGSA-N 1 0 445.563 4.570 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@H]([C@H](NC(=O)c2cccc(F)c2)c2ccccn2)C1 ZINC000072330520 556906313 /nfs/dbraw/zinc/90/63/13/556906313.db2.gz DEWBTMKTRLMKPD-OFVILXPXSA-N 1 0 447.554 4.921 40 0 IJABRO Cc1nc(C2CC[NH+](Cc3ccc4[nH]ccc4c3)CC2)ncc1C(=O)Nc1ccccc1 ZINC000019766294 556911701 /nfs/dbraw/zinc/91/17/01/556911701.db2.gz CJKJQIZEDDOHOF-UHFFFAOYSA-N 1 0 425.536 4.898 40 0 IJABRO CC(C)CC(=O)N1CCCC[C@@H]1c1nnc(C2CC[NH+](Cc3ccccc3F)CC2)o1 ZINC000072344937 556916092 /nfs/dbraw/zinc/91/60/92/556916092.db2.gz FQPMAMJUMQDKCQ-OAQYLSRUSA-N 1 0 428.552 4.688 40 0 IJABRO Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCC[N@H+](Cc3ccc4nccnc4c3)C2)n1 ZINC000072346150 556917376 /nfs/dbraw/zinc/91/73/76/556917376.db2.gz WYGYFVQYZPMYJL-GOSISDBHSA-N 1 0 430.943 4.702 40 0 IJABRO COCCNC(=O)c1sc2ccccc2c1[C@H]1CC[N@H+](Cc2cn(C)c3ccccc23)C1 ZINC000072352290 556923697 /nfs/dbraw/zinc/92/36/97/556923697.db2.gz ZKQUTGFSZZOYFC-SFHVURJKSA-N 1 0 447.604 4.759 40 0 IJABRO CC(=O)Nc1cccc(-c2nccnc2[C@H]2CCC[N@H+](Cc3ccc4[nH]ccc4c3)C2)c1 ZINC000072359230 556932512 /nfs/dbraw/zinc/93/25/12/556932512.db2.gz WWFMGABFSUNMJZ-QFIPXVFZSA-N 1 0 425.536 4.963 40 0 IJABRO NC(=O)c1sc2ccccc2c1C[C@@H]1CCC[N@@H+]1Cc1ccc(Oc2ncccn2)cc1 ZINC000072370309 556934489 /nfs/dbraw/zinc/93/44/89/556934489.db2.gz YHHYGCBCOTZMLB-SFHVURJKSA-N 1 0 444.560 4.790 40 0 IJABRO CNC(=O)c1sc2ccccc2c1C[C@H]1CCCC[N@@H+]1Cc1ccc(OC)c(OC)c1 ZINC000072370600 556935747 /nfs/dbraw/zinc/93/57/47/556935747.db2.gz PMOKZHHFBMGGRY-GOSISDBHSA-N 1 0 438.593 4.875 40 0 IJABRO Cc1ccn2cc(C(=O)N3CCC[C@@H](c4cc(Nc5ncccc5C)cc(C)[nH+]4)C3)nc2c1 ZINC000072374996 556950032 /nfs/dbraw/zinc/95/00/32/556950032.db2.gz XPHVILDLVRCISC-HXUWFJFHSA-N 1 0 440.551 4.813 40 0 IJABRO Cc1ccc2[nH]nc(C(=O)N3CCC[C@H](c4cc(Nc5ccccn5)cc(C)[nH+]4)C3)c2c1 ZINC000072375075 556950721 /nfs/dbraw/zinc/95/07/21/556950721.db2.gz TWWZAOKLXIHXJC-SFHVURJKSA-N 1 0 426.524 4.733 40 0 IJABRO CC(C)Oc1cccc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)c3ccccn3)c3ccccn3)C2)c1 ZINC000072398670 556970685 /nfs/dbraw/zinc/97/06/85/556970685.db2.gz PAXPZFAIOXDMHG-NVQXNPDNSA-N 1 0 444.579 4.647 40 0 IJABRO C[NH+](C)CCNC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)C(C)(C)C)CC1 ZINC000257345036 557009054 /nfs/dbraw/zinc/00/90/54/557009054.db2.gz ZZRDIYFMTFNNPO-IYARVYRRSA-N 1 0 443.657 4.629 40 0 IJABRO CCOC(=O)c1c(NC(=O)C[N@@H+]2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c2cc(C)ccc2n1C ZINC000005489044 557080744 /nfs/dbraw/zinc/08/07/44/557080744.db2.gz SMKZYIYUHJGHAD-GKVSMKOHSA-N 1 0 425.573 4.503 40 0 IJABRO COc1ccc(C[NH+]2CCC3(CC2)C[C@H](CC(=O)NCC(C)C)c2ccccc2O3)cc1 ZINC000096053521 557166790 /nfs/dbraw/zinc/16/67/90/557166790.db2.gz RQJAPPBEIGJIHE-QFIPXVFZSA-N 1 0 436.596 4.758 40 0 IJABRO O=C(NCCCN1CCCc2ccccc21)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000260511927 557167426 /nfs/dbraw/zinc/16/74/26/557167426.db2.gz SZEYBJUGBGQYNT-QFIPXVFZSA-N 1 0 426.004 4.511 40 0 IJABRO COc1ccccc1-c1cccc(C[N@@H+]2CCOC[C@@H](Cc3ccc4cc[nH]c4n3)C2)c1 ZINC000585261956 557197998 /nfs/dbraw/zinc/19/79/98/557197998.db2.gz NIYJZVZLFHQOLX-NRFANRHFSA-N 1 0 427.548 4.930 40 0 IJABRO C[NH+]1CCN(c2ccc(NC(=O)c3ccc(OCCSc4ccccc4)cc3)cc2)CC1 ZINC000113949088 557381050 /nfs/dbraw/zinc/38/10/50/557381050.db2.gz DBGGOOKBQLWSKO-UHFFFAOYSA-N 1 0 447.604 4.862 40 0 IJABRO Cc1cccc(CNC(=O)C2(Cc3cccc([C@@H]4CCC[N@@H+](C)C4)c3)CCOCC2)c1C ZINC000072372275 557388435 /nfs/dbraw/zinc/38/84/35/557388435.db2.gz WJYAUZUKBWMVGR-AREMUKBSSA-N 1 0 434.624 4.768 40 0 IJABRO Cc1c(Cl)cccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)o1 ZINC000223286152 557456090 /nfs/dbraw/zinc/45/60/90/557456090.db2.gz COBRVDSBZQBLTI-FGZHOGPDSA-N 1 0 441.000 4.838 40 0 IJABRO CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000223788764 557513653 /nfs/dbraw/zinc/51/36/53/557513653.db2.gz UXEBMYZFAIREHP-DNQXCXABSA-N 1 0 441.560 4.843 40 0 IJABRO Cc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4CCCCCC4)cc3)CCOCC2)cc1 ZINC000225569195 557744091 /nfs/dbraw/zinc/74/40/91/557744091.db2.gz IPIUUODTWMUCEZ-UHFFFAOYSA-N 1 0 436.596 4.937 40 0 IJABRO Cc1ccc(C2(C(=O)Nc3ccc(OCC[N@H+]4CCC[C@H](C)C4)cc3)CCOCC2)cc1 ZINC000260814477 557857301 /nfs/dbraw/zinc/85/73/01/557857301.db2.gz JERZPZLGMXXJTO-QFIPXVFZSA-N 1 0 436.596 4.793 40 0 IJABRO C[NH+]1CCC(Cc2ccccc2)(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)CC1 ZINC000257227008 568677516 /nfs/dbraw/zinc/67/75/16/568677516.db2.gz FNFPZOABCKDEAI-UHFFFAOYSA-N 1 0 441.619 4.971 40 0 IJABRO Cc1cc(C(=O)N(C)C)nc([C@@]2(C)CCC[N@H+](Cc3cccc(-c4ccc(F)cc4)c3)C2)n1 ZINC000257242753 568684989 /nfs/dbraw/zinc/68/49/89/568684989.db2.gz IDZHDHGSSDJPLX-MHZLTWQESA-N 1 0 446.570 4.847 40 0 IJABRO C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)[NH2+][C@@H]1CCC[C@@H]2N3C(=O)c1cccnc1-c1cncs1 ZINC000257244244 568685766 /nfs/dbraw/zinc/68/57/66/568685766.db2.gz IKMFJGYVOQFBPN-QWIRGBKCSA-N 1 0 444.604 4.562 40 0 IJABRO CCc1nccn1C[C@@H](C)C(=O)N1CCC(c2cc(Nc3cccc(C)n3)cc(C)[nH+]2)CC1 ZINC000257265668 568695925 /nfs/dbraw/zinc/69/59/25/568695925.db2.gz LZULKUUMDASYEE-GOSISDBHSA-N 1 0 446.599 4.638 40 0 IJABRO Cc1cc(Nc2ccc(F)cn2)cc([C@H]2CCN(C(=O)c3cc4cc(F)ccc4n3C)C2)[nH+]1 ZINC000257269279 568697097 /nfs/dbraw/zinc/69/70/97/568697097.db2.gz MPIBYEXGRKYKRQ-INIZCTEOSA-N 1 0 447.489 4.928 40 0 IJABRO CC(=O)N[C@]1(C)C[C@H](c2cccc(OCCC[NH+]3CCCC3)c2)O[C@@H]2C[C@H](C)CC[C@H]21 ZINC000257269608 568697606 /nfs/dbraw/zinc/69/76/06/568697606.db2.gz MQRCLXISWUALEB-LFCPLDRDSA-N 1 0 428.617 4.712 40 0 IJABRO Cc1ccccc1CN1CCCC[C@@H]1c1cc2nc(C)c(CCC(=O)NC3CC3)c(C)n2n1 ZINC000257278958 568701664 /nfs/dbraw/zinc/70/16/64/568701664.db2.gz OEJVUDGIGUKYJQ-RUZDIDTESA-N 1 0 445.611 4.593 40 0 IJABRO CC[NH+](CC)[C@H](C)CCN1N=C(c2ccc(OC)cc2)Cn2c(cc3ccccc32)C1=O ZINC000057740512 568909255 /nfs/dbraw/zinc/90/92/55/568909255.db2.gz WRWGNSZBSKWLGN-LJQANCHMSA-N 1 0 432.568 4.630 40 0 IJABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)CC2)c1 ZINC000009063035 569219789 /nfs/dbraw/zinc/21/97/89/569219789.db2.gz CUDXNFQXGMXSHB-UHFFFAOYSA-N 1 0 433.596 4.908 40 0 IJABRO COC(=O)c1c(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)sc2c1CCCC2 ZINC000009063235 569219822 /nfs/dbraw/zinc/21/98/22/569219822.db2.gz NSDIZYBZVHXGAQ-UHFFFAOYSA-N 1 0 447.000 4.918 40 0 IJABRO O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000009063635 569220016 /nfs/dbraw/zinc/22/00/16/569220016.db2.gz IDSKLXQNWYGXDD-UHFFFAOYSA-N 1 0 437.559 4.693 40 0 IJABRO COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@@H]2CCCN(Cc3ccccc3Cl)C2)[N@H+](C)C1 ZINC000019587551 569227343 /nfs/dbraw/zinc/22/73/43/569227343.db2.gz FJMHRDVMGPGWHF-VIZSFHNOSA-N 1 0 442.003 4.520 40 0 IJABRO COCc1ccc(OC)c(C[N@@H+]2CC[C@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)c1 ZINC000019704372 569233288 /nfs/dbraw/zinc/23/32/88/569233288.db2.gz QBBVFPHABMHCRO-SFHVURJKSA-N 1 0 441.959 4.787 40 0 IJABRO COc1ccc2c(C[N@@H+]3CC[C@@H](c4cc(COc5ccccc5F)[nH]n4)C3)cn(C)c2c1 ZINC000019704359 569233330 /nfs/dbraw/zinc/23/33/30/569233330.db2.gz VGYLELAMLHGFAZ-QGZVFWFLSA-N 1 0 434.515 4.618 40 0 IJABRO Cc1ncc(C[N@@H+]2CCC[C@](O)(c3nc(C)c(CCOc4ccccc4)s3)CC2)s1 ZINC000019705237 569234145 /nfs/dbraw/zinc/23/41/45/569234145.db2.gz XIYCCSPKTQZDMR-HSZRJFAPSA-N 1 0 443.638 4.712 40 0 IJABRO COc1ccc(NC(=O)c2cnc([C@@H]3CC[N@H+](Cc4ccc(C)c(C)c4)C3)nc2C)cc1 ZINC000019766204 569239307 /nfs/dbraw/zinc/23/93/07/569239307.db2.gz DHYIEXMPHVNWRH-OAQYLSRUSA-N 1 0 430.552 4.652 40 0 IJABRO Cc1ccccc1-c1ccccc1CC1(C(=O)N(C)C)CC[NH+](Cc2ccccn2)CC1 ZINC000019700047 569327013 /nfs/dbraw/zinc/32/70/13/569327013.db2.gz PJASPKVCTHEWGE-UHFFFAOYSA-N 1 0 427.592 4.970 40 0 IJABRO CN(C)c1ccc(-c2nnc([C@H]3CC[N@H+](Cc4cccc(OC(F)(F)F)c4)C3)o2)cc1 ZINC000049170260 291390135 /nfs/dbraw/zinc/39/01/35/291390135.db2.gz DYYSSPQPTDLRQW-KRWDZBQOSA-N 1 0 432.446 4.691 40 0 biogenic,in-vitro IJABRO CC[NH+](CC)CC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 ZINC000013813294 132354877 /nfs/dbraw/zinc/35/48/77/132354877.db2.gz JUGSLZCFNSTKBN-UHFFFAOYSA-N 1 0 443.958 4.514 40 0 in-vitro IJABRO CCOc1c(Br)cc(Br)cc1C[NH2+]Cc1ccc(OC)cc1 ZINC000022076792 520592128 /nfs/dbraw/zinc/59/21/28/520592128.db2.gz RSNAOGIHYGVMOL-UHFFFAOYSA-N 1 0 429.152 4.909 40 0 IJABRO COc1ccc(-c2cccc(C[N@@H+]3CCC[C@@H]([C@@H](NC(C)=O)c4nccs4)C3)c2)cc1 ZINC000012157694 523140369 /nfs/dbraw/zinc/14/03/69/523140369.db2.gz RBYHDNJXBCXYID-ISKFKSNPSA-N 1 0 435.593 4.908 40 0 IJABRO C[C@H]1CCCC[N@@H+]1C[C@]1(C)COc2c(Br)cc(Br)cc2C1=O ZINC000035193462 526251257 /nfs/dbraw/zinc/25/12/57/526251257.db2.gz LPOZMPDPRTXQTO-APPDUMDISA-N 1 0 431.168 4.667 40 0 IJABRO c1csc(-c2nc(NC[C@@H]3CC[N@H+](Cc4ccccc4)C3)ncc2-c2cnccn2)c1 ZINC000012184763 526575524 /nfs/dbraw/zinc/57/55/24/526575524.db2.gz VTDBGVLQHNQTHG-IBGZPJMESA-N 1 0 428.565 4.596 40 0 IJABRO CCC(=O)N(c1ccccc1)[C@@H](C)C[NH+]1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 ZINC000001640698 555707628 /nfs/dbraw/zinc/70/76/28/555707628.db2.gz ANLCHBGKKKGPRO-SFHVURJKSA-N 1 0 434.502 4.821 40 0 IJABRO CCC(=O)N(c1ccccc1)[C@H](C)C[NH+]1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 ZINC000001640699 555707675 /nfs/dbraw/zinc/70/76/75/555707675.db2.gz ANLCHBGKKKGPRO-GOSISDBHSA-N 1 0 434.502 4.821 40 0 IJABRO C[NH+](C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc(-c2ccccc2)cs1 ZINC000006878643 556107936 /nfs/dbraw/zinc/10/79/36/556107936.db2.gz WQULOGIEALAUFM-UHFFFAOYSA-N 1 0 429.973 4.827 40 0 IJABRO C[C@@H](Oc1ccc(Br)cc1)C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000010281073 556329477 /nfs/dbraw/zinc/32/94/77/556329477.db2.gz BAXAJWJORXJVJP-QGZVFWFLSA-N 1 0 431.374 4.519 40 0 IJABRO CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039761996 556436681 /nfs/dbraw/zinc/43/66/81/556436681.db2.gz PWXSMGWXBSHONG-KRWDZBQOSA-N 1 0 427.976 4.719 40 0 IJABRO Cc1ccc([C@H]([C@H](O)C(=O)c2c[nH]c3ccccc23)N2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000015017787 556487017 /nfs/dbraw/zinc/48/70/17/556487017.db2.gz WSWWWDORDMOHTF-IAPPQJPRSA-N 1 0 445.607 4.712 40 0 IJABRO COc1ccc(CN(CC[C@@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@H]2C)C(C)=O)cc1OC ZINC000033907961 556569030 /nfs/dbraw/zinc/56/90/30/556569030.db2.gz XQWITZSWWXOLEV-LGVUCKNBSA-N 1 0 438.612 4.741 40 0 IJABRO CCOc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc(Br)c1OCC ZINC000016688369 556626346 /nfs/dbraw/zinc/62/63/46/556626346.db2.gz QRIYDRPARQOZMT-UHFFFAOYSA-N 1 0 438.362 4.596 40 0 IJABRO COc1ccc2nc(C[N@@H+]3CCC[C@H]([C@@H](NC(=O)C(C)(C)C)c4ccccn4)C3)ccc2c1 ZINC000019081894 556696667 /nfs/dbraw/zinc/69/66/67/556696667.db2.gz GJFHNYWRROEXLQ-NBGIEHNGSA-N 1 0 446.595 4.754 40 0 IJABRO CN1C(=O)C2(C[C@@H]1Cc1cccc(F)c1)CC[NH+](Cc1ccccc1N1CCCCC1)CC2 ZINC000257202299 556701255 /nfs/dbraw/zinc/70/12/55/556701255.db2.gz ALESNDXYIYNBKT-VWLOTQADSA-N 1 0 449.614 4.872 40 0 IJABRO CN1C(=O)C2(C[C@H]1Cc1cccc(F)c1)CC[NH+](Cc1ccccc1N1CCCCC1)CC2 ZINC000257202298 556701268 /nfs/dbraw/zinc/70/12/68/556701268.db2.gz ALESNDXYIYNBKT-RUZDIDTESA-N 1 0 449.614 4.872 40 0 IJABRO C[C@@]12C[C@H]3[C@H](Cc4ccccc4)[NH2+][C@@H]1CCCC[C@@H]2N3C(=O)c1nccc2ccccc21 ZINC000257214735 556703012 /nfs/dbraw/zinc/70/30/12/556703012.db2.gz CNFICXVSMRJBBD-CPIYQPHESA-N 1 0 425.576 4.981 40 0 IJABRO Cc1cc2c(cc1Cl)[C@H](O)CC1(CC[NH+](C[C@@H](O)c3cn(C)c4ccccc34)CC1)O2 ZINC000019125717 556703277 /nfs/dbraw/zinc/70/32/77/556703277.db2.gz JIISLOFLWBEPRP-DHIUTWEWSA-N 1 0 440.971 4.524 40 0 IJABRO CC(=O)N1CCC[C@@H]([NH2+]Cc2ccccc2OCc2ccccn2)[C@@H]1c1ccc(C)s1 ZINC000019217344 556712560 /nfs/dbraw/zinc/71/25/60/556712560.db2.gz GQXWSYBJAFUKGG-RCZVLFRGSA-N 1 0 435.593 4.872 40 0 IJABRO Cc1c2ccc(C)cc2oc1C(=O)N1CCC(O)(C[N@@H+]2CCCC[C@@H]2c2cccnc2)CC1 ZINC000019217979 556713034 /nfs/dbraw/zinc/71/30/34/556713034.db2.gz DYMQSBYCBDVPNV-HSZRJFAPSA-N 1 0 447.579 4.639 40 0 IJABRO COc1cc(C[NH+]2CCC(c3nnc(-c4ccc(C)s4)o3)CC2)cc(OC)c1OC ZINC000019217827 556713157 /nfs/dbraw/zinc/71/31/57/556713157.db2.gz HRUNZVGSVPZJPH-UHFFFAOYSA-N 1 0 429.542 4.512 40 0 IJABRO COc1ccccc1C[N@@H+]1CCC[C@H]([C@@H](NC(=O)c2ccccc2C)c2ccccn2)C1 ZINC000019236844 556721419 /nfs/dbraw/zinc/72/14/19/556721419.db2.gz GVFQLIZOLGYTFV-BKMJKUGQSA-N 1 0 429.564 4.782 40 0 IJABRO COc1ccc(C[NH+]2CCC(c3nnc(-c4sccc4C)o3)CC2)c(OC)c1OC ZINC000019238722 556724123 /nfs/dbraw/zinc/72/41/23/556724123.db2.gz YPHPBDRVRCMFLV-UHFFFAOYSA-N 1 0 429.542 4.512 40 0 IJABRO Cn1ncc(Cl)c1C(=O)NC1CC[NH+](C[C@@H](c2ccccc2)C2CCCCC2)CC1 ZINC000019288563 556728812 /nfs/dbraw/zinc/72/88/12/556728812.db2.gz RUDXCGGZJYHRPO-NRFANRHFSA-N 1 0 429.008 4.632 40 0 IJABRO Cn1cc([C@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2ccc4ccccc4c2O3)c2ccccc21 ZINC000019290373 556730513 /nfs/dbraw/zinc/73/05/13/556730513.db2.gz IDRXPKCDOQGFRD-IZZNHLLZSA-N 1 0 442.559 4.716 40 0 IJABRO O=C(Cc1ccccc1)N[C@@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2ccc(F)c(F)c2)C1 ZINC000019370357 556747780 /nfs/dbraw/zinc/74/77/80/556747780.db2.gz BDXRNJPTNZUEFA-QFQXNSOFSA-N 1 0 435.518 4.672 40 0 IJABRO O=C(NCc1ccncc1)c1cc([C@H]2CCC[N@H+](Cc3cccc4ccccc43)C2)no1 ZINC000019376381 556752094 /nfs/dbraw/zinc/75/20/94/556752094.db2.gz MBGIHNCDTOXYTE-QFIPXVFZSA-N 1 0 426.520 4.532 40 0 IJABRO O=C(NCc1ccncc1)c1cc([C@@H]2CCC[N@H+](Cc3cccc4ccccc43)C2)no1 ZINC000019376380 556752200 /nfs/dbraw/zinc/75/22/00/556752200.db2.gz MBGIHNCDTOXYTE-JOCHJYFZSA-N 1 0 426.520 4.532 40 0 IJABRO CCCN1CC[N@H+](Cc2ccccn2)C[C@@H](Cc2ccccc2-c2ccccc2OC)C1=O ZINC000019503246 556774741 /nfs/dbraw/zinc/77/47/41/556774741.db2.gz WVPHFFXFBQIMPK-HSZRJFAPSA-N 1 0 443.591 4.670 40 0 IJABRO CCc1ncc(C[N@@H+]2CCC[C@H](c3cc4nc(C(C)C)cc(C(F)(F)F)n4n3)C2)cn1 ZINC000019523396 556780694 /nfs/dbraw/zinc/78/06/94/556780694.db2.gz HEMIZFFZGJUCJT-INIZCTEOSA-N 1 0 432.494 4.604 40 0 IJABRO CCc1nccn1C[C@@H](C)C(=O)Nc1ccc(Oc2cc(C)nc(C3CC[NH2+]CC3)c2)cc1 ZINC000019523593 556781155 /nfs/dbraw/zinc/78/11/55/556781155.db2.gz WGAFELKVPCGLAT-GOSISDBHSA-N 1 0 447.583 4.683 40 0 IJABRO COc1ccc(CNC(=O)c2cc([C@@H]3CCC[N@H+](Cc4ccccc4Cl)C3)no2)cc1 ZINC000019555839 556799021 /nfs/dbraw/zinc/79/90/21/556799021.db2.gz YVTDLRGLGRCYQL-LJQANCHMSA-N 1 0 439.943 4.646 40 0 IJABRO Cc1ccc(C(=O)N[C@@H](OC[C@H]2CCC[N@@H+]3CCCC[C@H]23)C(Cl)(Cl)Cl)cc1 ZINC000002137240 556799129 /nfs/dbraw/zinc/79/91/29/556799129.db2.gz ZOLFVJQELZIKQS-LMMKCTJWSA-N 1 0 433.807 4.702 40 0 IJABRO COc1ccc2c(c1)OC1(CC[NH+](C[C@@H](O)c3ccc(-c4ccccc4)cc3)CC1)C[C@@H]2O ZINC000019563042 556803988 /nfs/dbraw/zinc/80/39/88/556803988.db2.gz KWJNFTLACQOOPU-IZZNHLLZSA-N 1 0 445.559 4.746 40 0 IJABRO COc1ccc(OC)c(C[NH+]2CCC(c3cc(C(F)(F)F)c4c(C)noc4n3)CC2)c1 ZINC000019565004 556805931 /nfs/dbraw/zinc/80/59/31/556805931.db2.gz JJBNTIOXTJHYJD-UHFFFAOYSA-N 1 0 435.446 4.947 40 0 IJABRO COc1cccc([C@@H]2C[N@H+](Cc3ccccc3N3CCCCC3)C[C@]23CCCCC(=O)N3)c1 ZINC000019566129 556806894 /nfs/dbraw/zinc/80/68/94/556806894.db2.gz HDTLQZJNIFQBGG-LBNVMWSVSA-N 1 0 447.623 4.714 40 0 IJABRO C[NH+]1CCC(Nc2ncc(-c3ccc(F)cc3)c(-c3cnn(Cc4ccccc4)c3)n2)CC1 ZINC000019588192 556824061 /nfs/dbraw/zinc/82/40/61/556824061.db2.gz OTDIHEQPAGPBRC-UHFFFAOYSA-N 1 0 442.542 4.701 40 0 IJABRO Cc1ccc2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3ccc(Cl)cc3)cc2c1 ZINC000008772969 556846115 /nfs/dbraw/zinc/84/61/15/556846115.db2.gz AVODYJIIUJTXBW-UHFFFAOYSA-N 1 0 426.948 4.888 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@H]([C@H](NC(=O)c2cccs2)c2ccccn2)C1 ZINC000072330436 556905539 /nfs/dbraw/zinc/90/55/39/556905539.db2.gz KCQUFYKEMYKCRU-CVDCTZTESA-N 1 0 435.593 4.843 40 0 IJABRO COc1ccccc1C[N@@H+]1CCC[C@@H]([C@H](NC(=O)c2ccccc2C)c2ccccn2)C1 ZINC000072330484 556905814 /nfs/dbraw/zinc/90/58/14/556905814.db2.gz GVFQLIZOLGYTFV-GJZUVCINSA-N 1 0 429.564 4.782 40 0 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O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000009062521 569219625 /nfs/dbraw/zinc/21/96/25/569219625.db2.gz LZWJWCKQMAJSAF-UHFFFAOYSA-N 1 0 432.539 4.933 40 0 IJABRO O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000009063541 569220014 /nfs/dbraw/zinc/22/00/14/569220014.db2.gz QNRQSNJCWNWHJA-UHFFFAOYSA-N 1 0 437.559 4.693 40 0 IJABRO Cc1cc(C[N@@H+]2CCC[C@@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)cc(C)c1O ZINC000019569989 569226926 /nfs/dbraw/zinc/22/69/26/569226926.db2.gz FSKZJEKNOIJYHI-NFBKMPQASA-N 1 0 435.593 4.849 40 0 IJABRO C/C(=C\c1ccccc1)C[N@@H+]1CC[C@H](c2c3cccnc3sc2C(=O)N2CCOCC2)C1 ZINC000019702144 569231807 /nfs/dbraw/zinc/23/18/07/569231807.db2.gz XIAAXDPECHWDHX-HCUHUEOSSA-N 1 0 447.604 4.662 40 0 IJABRO COCc1ccc(OC)c(C[N@@H+]2CC[C@@H](c3cc(COc4ccc(Cl)cc4)[nH]n3)C2)c1 ZINC000019704371 569233270 /nfs/dbraw/zinc/23/32/70/569233270.db2.gz QBBVFPHABMHCRO-GOSISDBHSA-N 1 0 441.959 4.787 40 0 IJABRO 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COc1ccc(NC(=O)c2cnc([C@H]3CC[N@H+](Cc4ccccc4Cl)C3)nc2C)cc1 ZINC000019766217 569239340 /nfs/dbraw/zinc/23/93/40/569239340.db2.gz XJHJAOFUQXSLOD-SFHVURJKSA-N 1 0 436.943 4.689 40 0 IJABRO Cc1nc([C@@H]2CCC[N@@H+]2CCc2ccccc2)nc2c1CCC(=O)N2Cc1cccc(F)c1 ZINC000019696172 569326690 /nfs/dbraw/zinc/32/66/90/569326690.db2.gz VBCKUXCECNLOAP-DEOSSOPVSA-N 1 0 444.554 4.783 40 0 IJABRO C/C(=C\c1ccccc1)C[N@@H+]1CCC[C@@H](c2ncc(C(=O)NCc3ccccc3)c(C)n2)C1 ZINC000019763517 569328846 /nfs/dbraw/zinc/32/88/46/569328846.db2.gz UUVVAGFSTLWDDU-KZTQLJDNSA-N 1 0 440.591 4.998 40 0 IJABRO Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)cc1 ZINC000328990977 569584254 /nfs/dbraw/zinc/58/42/54/569584254.db2.gz IRJMVDCSQYFFIE-UHFFFAOYSA-N 1 0 445.489 5.458 40 0 IJABRO COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4cccnc4)C=C3C)nc2c1 ZINC000072321007 291390472 /nfs/dbraw/zinc/39/04/72/291390472.db2.gz QKIUCOLMLYXTSQ-VABKMULXSA-N 1 0 446.595 4.931 40 0 biogenic,in-vitro IJABRO Fc1cccc(-c2cc3nc4c(c(N5CC[NH+](C6CCCCC6)CC5)n3n2)CCCC4)c1 ZINC000013562813 132349887 /nfs/dbraw/zinc/34/98/87/132349887.db2.gz CIKALONZIZHCQI-UHFFFAOYSA-N 1 0 433.575 4.869 40 0 IJABRO CC(C)(C)C1CC[NH+](Cc2c3nccnc3[nH]c2C2CCN(C(=O)C3CCC3)CC2)CC1 ZINC000019082370 518607483 /nfs/dbraw/zinc/60/74/83/518607483.db2.gz KHEYMLHAGSUQIP-UHFFFAOYSA-N 1 0 437.632 4.722 40 0 IJABRO CC1CC[NH+](C[C@@]2(C)COc3c(Br)cc(Br)cc3C2=O)CC1 ZINC000016609170 521019027 /nfs/dbraw/zinc/01/90/27/521019027.db2.gz DUKBVCZXYXQIDA-KRWDZBQOSA-N 1 0 431.168 4.525 40 0 IJABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)C1 ZINC000022523463 524091282 /nfs/dbraw/zinc/09/12/82/524091282.db2.gz UQGDYLQIKAJUKV-IBGZPJMESA-N 1 0 431.536 4.694 40 0 IJABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CC2CCCCC2)on1)N1CCc2ccccc2C1 ZINC000012482369 527125215 /nfs/dbraw/zinc/12/52/15/527125215.db2.gz WJNWTPRTPNQQLT-UPVQGACJSA-N 1 0 435.612 4.541 40 0 biogenic,in-vitro IJABRO O=C(C1CC[NH+](Cc2ccc(Cl)cc2)CC1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000039767717 556437130 /nfs/dbraw/zinc/43/71/30/556437130.db2.gz WYVKMYNVPVIVON-UHFFFAOYSA-N 1 0 432.395 4.554 40 0 IJABRO Cc1cccc(C[NH+]2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)c1 ZINC000039757056 556439297 /nfs/dbraw/zinc/43/92/97/556439297.db2.gz YOXMEPZISBPFJB-UHFFFAOYSA-N 1 0 445.529 4.575 40 0 IJABRO Cc1ccc([C@@H]([C@H](O)C(=O)c2c[nH]c3ccccc23)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000015017790 556487008 /nfs/dbraw/zinc/48/70/08/556487008.db2.gz BPHPGHHSGYSUAA-XCZPVHLTSA-N 1 0 439.559 4.583 40 0 IJABRO O=C(Nc1ccccc1C(=O)N1CCCCCC1)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000030941750 556516243 /nfs/dbraw/zinc/51/62/43/556516243.db2.gz WLHPDKDPQRABSR-NRFANRHFSA-N 1 0 437.559 4.693 40 0 IJABRO CC[NH+](CC)CCCOC(=O)c1c(COc2ccc(OC)cc2)oc2ccc(OC)cc21 ZINC000015319523 556519863 /nfs/dbraw/zinc/51/98/63/556519863.db2.gz ZOBOEVCQBIDOFY-UHFFFAOYSA-N 1 0 441.524 4.918 40 0 IJABRO O=C(Nc1ccc(I)cc1)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000038834853 556622844 /nfs/dbraw/zinc/62/28/44/556622844.db2.gz VCZOSLBQUAZEMA-UHFFFAOYSA-N 1 0 434.321 4.920 40 0 IJABRO O=C([C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2Cl)C1)N1CCN(c2ccccc2)CC1 ZINC000038836007 556623066 /nfs/dbraw/zinc/62/30/66/556623066.db2.gz IZPNKPPBNYMNLA-IBGZPJMESA-N 1 0 432.395 4.554 40 0 IJABRO O=C([C@@H]1CCC[N@@H+](Cc2c(Cl)cccc2Cl)C1)N1CCN(c2ccccc2)CC1 ZINC000038836018 556623098 /nfs/dbraw/zinc/62/30/98/556623098.db2.gz HZFKVNLRVRPBAJ-GOSISDBHSA-N 1 0 432.395 4.554 40 0 IJABRO Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)CC1 ZINC000038857149 556625606 /nfs/dbraw/zinc/62/56/06/556625606.db2.gz AXERMQSZKCNARK-HXUWFJFHSA-N 1 0 446.422 4.863 40 0 IJABRO CC(C)c1ccc(OCC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c(Br)c1 ZINC000044872457 556673403 /nfs/dbraw/zinc/67/34/03/556673403.db2.gz PPSYJDMBMUQCMG-UHFFFAOYSA-N 1 0 445.401 4.864 40 0 IJABRO COc1ccc(C[N@@H+]2CC[C@@H]3[C@H](C2)[C@@H](c2cccc(OC)c2)CN3C(=O)C(C)(C)C)cc1 ZINC000019081622 556696396 /nfs/dbraw/zinc/69/63/96/556696396.db2.gz CGPKGHNLVRBRPY-UBFVSLLYSA-N 1 0 436.596 4.566 40 0 IJABRO CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CC[NH+](Cc2ccncc2)CC1 ZINC000257206359 556701685 /nfs/dbraw/zinc/70/16/85/556701685.db2.gz BDAICVHFNIMTEL-UHFFFAOYSA-N 1 0 431.555 4.849 40 0 IJABRO COc1ccc(C[NH+]2CCC(Cc3ccc(-c4cccnc4)cc3)(C(N)=O)CC2)c(C)c1C ZINC000257274823 556714209 /nfs/dbraw/zinc/71/42/09/556714209.db2.gz NMUHOGLOIVZUFX-UHFFFAOYSA-N 1 0 443.591 4.684 40 0 IJABRO c1ccc2c(c1)C=C(C[NH+]1CCC(c3nc(NC4CC4)ncc3-c3ccncc3)CC1)CO2 ZINC000019375129 556751399 /nfs/dbraw/zinc/75/13/99/556751399.db2.gz LBBKRZUJYNWZCW-UHFFFAOYSA-N 1 0 439.563 4.768 40 0 IJABRO COc1ccccc1-c1ccc(C[C@]2(C(=O)NC(C)C)CC[N@H+](Cc3cccnc3)C2)cc1 ZINC000019449588 556760435 /nfs/dbraw/zinc/76/04/35/556760435.db2.gz VNINTBAYYSHYST-MUUNZHRXSA-N 1 0 443.591 4.717 40 0 IJABRO CC(C)Oc1ccc(C[NH+]2CCC([C@@H](NC(=O)c3ccccn3)c3ccccn3)CC2)cc1 ZINC000019450598 556761469 /nfs/dbraw/zinc/76/14/69/556761469.db2.gz GSDNGJBNYBGPSZ-AREMUKBSSA-N 1 0 444.579 4.647 40 0 IJABRO C[C@H]1Cc2cc(C[NH+]3CCC([C@@H](NC(=O)c4cccs4)c4ccccn4)CC3)ccc2O1 ZINC000019498178 556770613 /nfs/dbraw/zinc/77/06/13/556770613.db2.gz USYBJAWRWPWPSO-AVRWGWEMSA-N 1 0 447.604 4.850 40 0 IJABRO CCc1nc2cc(NC(=O)c3cc(C4CC[NH+](C5CCCCC5)CC4)no3)ccc2n1C ZINC000019523194 556780524 /nfs/dbraw/zinc/78/05/24/556780524.db2.gz LQCYPFWHKLZMSK-UHFFFAOYSA-N 1 0 435.572 4.888 40 0 IJABRO COc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(-c4ccccc4)cc3)CC1)O2 ZINC000019562205 556803515 /nfs/dbraw/zinc/80/35/15/556803515.db2.gz ODLRKUYNODALKM-IZZNHLLZSA-N 1 0 445.559 4.746 40 0 IJABRO Cc1[nH]c2ccc(F)cc2c1[C@H](O)C[NH+]1CCC2(CC1)C[C@H](O)c1cc(Cl)ccc1O2 ZINC000019581415 556819307 /nfs/dbraw/zinc/81/93/07/556819307.db2.gz MQFGQROXBBIDHV-LEWJYISDSA-N 1 0 444.934 4.653 40 0 IJABRO COc1ccc(-c2c(C)nn3c2nccc3[C@H]2CC[N@H+](Cc3ccccc3)C2)cc1OC ZINC000019582244 556819849 /nfs/dbraw/zinc/81/98/49/556819849.db2.gz RBMWKVIZLQBMFN-NRFANRHFSA-N 1 0 428.536 4.711 40 0 IJABRO CC[NH+]1CCC(CC(=O)N2CCC(c3cc(Cc4ccccc4F)cc(C)n3)CC2)CC1 ZINC000019687112 556841975 /nfs/dbraw/zinc/84/19/75/556841975.db2.gz AMSBQHDQILQYGQ-UHFFFAOYSA-N 1 0 437.603 4.948 40 0 IJABRO CCOc1ccccc1Cc1ccc([C@H]2CCCN(C(=O)C3CC[NH+](C(C)C)CC3)C2)nc1 ZINC000019690342 556846058 /nfs/dbraw/zinc/84/60/58/556846058.db2.gz GIBAFBUVBZALEY-VWLOTQADSA-N 1 0 449.639 4.898 40 0 IJABRO CCn1ncc(C[NH+]2CCC(c3nc(N(C)C)ncc3-c3cccc(Cl)c3)CC2)c1C ZINC000019695327 556852141 /nfs/dbraw/zinc/85/21/41/556852141.db2.gz QSCSYMNMZDRWHX-UHFFFAOYSA-N 1 0 439.007 4.767 40 0 IJABRO COc1ccccc1CN1C(=O)CCc2c(C)nc([C@@H]3CCC[N@@H+]3C3CCCCC3)nc21 ZINC000019695966 556853013 /nfs/dbraw/zinc/85/30/13/556853013.db2.gz LEXRTZWSZFZREG-QFIPXVFZSA-N 1 0 434.584 4.743 40 0 IJABRO CCCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CC[NH+](Cc2cnn(C)c2)CC1 ZINC000019700037 556859585 /nfs/dbraw/zinc/85/95/85/556859585.db2.gz VCFFSCJEIBWQAA-UHFFFAOYSA-N 1 0 448.586 4.577 40 0 IJABRO Cc1ccccc1-c1cccc(CC2(C(=O)N(C)C)CC[NH+](Cc3ccccn3)CC2)c1 ZINC000019700377 556859917 /nfs/dbraw/zinc/85/99/17/556859917.db2.gz LIKAONSHSAYWIQ-UHFFFAOYSA-N 1 0 427.592 4.970 40 0 IJABRO COc1ccccc1C[N@@H+]1CCC[C@H]([C@H](NC(=O)c2ccccc2C)c2ccccn2)C1 ZINC000072330485 556905747 /nfs/dbraw/zinc/90/57/47/556905747.db2.gz GVFQLIZOLGYTFV-NVQXNPDNSA-N 1 0 429.564 4.782 40 0 IJABRO CN(C)C(=O)c1sc2ncccc2c1[C@H]1CC[N@H+](Cc2cn(C)c3ccc(F)cc23)C1 ZINC000072352532 556924407 /nfs/dbraw/zinc/92/44/07/556924407.db2.gz NPKUJXSLQNGGCI-HNNXBMFYSA-N 1 0 436.556 4.618 40 0 IJABRO CCc1ncc(C[NH+]2CCC(c3cncc(-c4cccc(C(F)(F)F)c4)n3)CC2)cn1 ZINC000072359805 556932790 /nfs/dbraw/zinc/93/27/90/556932790.db2.gz VXZVBWGVYXAODA-UHFFFAOYSA-N 1 0 427.474 4.894 40 0 IJABRO CCc1ncc(C[N@@H+]2CCC[C@H](c3cncc(-c4cccc(C(F)(F)F)c4)n3)C2)cn1 ZINC000072359806 556932854 /nfs/dbraw/zinc/93/28/54/556932854.db2.gz MYBUNULCRWMEPA-SFHVURJKSA-N 1 0 427.474 4.894 40 0 IJABRO CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCC[N@@H+]1Cc1cnn2c1nc(C)cc2C ZINC000072370488 556935040 /nfs/dbraw/zinc/93/50/40/556935040.db2.gz RYWDFDXXXCXPTG-IBGZPJMESA-N 1 0 447.608 4.518 40 0 IJABRO Cc1cccc(C[N@@H+]2CCC[C@H](c3ccc4c(NCc5cccc(C)n5)n[nH]c4n3)C2)c1 ZINC000072374473 556948264 /nfs/dbraw/zinc/94/82/64/556948264.db2.gz RDVNDHTWTGNUGP-NRFANRHFSA-N 1 0 426.568 4.961 40 0 IJABRO Cc1cc(Nc2ccccn2)cc([C@H]2CCCN(C(=O)c3n[nH]c4c3CCCCCC4)C2)[nH+]1 ZINC000072375006 556950116 /nfs/dbraw/zinc/95/01/16/556950116.db2.gz OCFDFHZXWJAACN-IBGZPJMESA-N 1 0 444.583 4.931 40 0 IJABRO COCc1cc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ncccn3)n2)ccc1OC(C)C ZINC000072375839 556953364 /nfs/dbraw/zinc/95/33/64/556953364.db2.gz GWOJZKLZFUMZII-JOCHJYFZSA-N 1 0 433.556 4.886 40 0 IJABRO Cc1nc2c(C)cccn2c1C[N@H+]1CCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(F)c1 ZINC000072376642 556955463 /nfs/dbraw/zinc/95/54/63/556955463.db2.gz UJXORUBYERJTMK-QFIPXVFZSA-N 1 0 444.558 4.950 40 0 IJABRO CNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](CC[C@H](C)c2ccccc2)C1 ZINC000072388999 556959006 /nfs/dbraw/zinc/95/90/06/556959006.db2.gz IMLRRYFTIZEGKX-DWACAAAGSA-N 1 0 442.607 4.708 40 0 IJABRO Cn1cc(C[NH+]2CCC([C@H](NC(=O)C(C)(C)C)c3nccs3)CC2)c2cc(F)ccc21 ZINC000072394587 556965930 /nfs/dbraw/zinc/96/59/30/556965930.db2.gz ATGOVMQZUYARCF-NRFANRHFSA-N 1 0 442.604 4.890 40 0 IJABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2ccc(OCCSc3ccccc3)cc2)C1 ZINC000020049386 556974341 /nfs/dbraw/zinc/97/43/41/556974341.db2.gz UFXDMQKMCIDSMB-OYRHEFFESA-N 1 0 426.626 4.956 40 0 IJABRO CCN(CC)C(=O)C[C@@H]1CC2(CC[NH+](Cc3ccc(OC)cc3)CC2)Oc2ccccc21 ZINC000096053474 557166868 /nfs/dbraw/zinc/16/68/68/557166868.db2.gz ONQRUUSOMSDKBC-JOCHJYFZSA-N 1 0 436.596 4.855 40 0 IJABRO O=C(CCc1cccnc1)N1CC2(C1)CC[NH+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000096203019 557182897 /nfs/dbraw/zinc/18/28/97/557182897.db2.gz UCQTYBNTUNPHFB-UHFFFAOYSA-N 1 0 425.576 4.806 40 0 IJABRO O=C(NCc1nc(-c2ccccc2Cl)no1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000219410629 557243216 /nfs/dbraw/zinc/24/32/16/557243216.db2.gz FKTQEWHETNUVFN-UHFFFAOYSA-N 1 0 445.350 4.572 40 0 IJABRO CCN(Cc1nc(-c2cccs2)no1)C(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000219411142 557243445 /nfs/dbraw/zinc/24/34/45/557243445.db2.gz LCJJUOVBALMPGF-UHFFFAOYSA-N 1 0 444.988 4.712 40 0 IJABRO CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCC[N@H+](Cc2cc3ccccc3o2)C1 ZINC000072344831 557377127 /nfs/dbraw/zinc/37/71/27/557377127.db2.gz WXDLILUMUVZNAW-OAQYLSRUSA-N 1 0 428.536 4.808 40 0 IJABRO COc1ccc(-c2nnc(NC(=O)C3CC[NH+](Cc4ccccc4Cl)CC3)s2)cc1 ZINC000223207698 557446243 /nfs/dbraw/zinc/44/62/43/557446243.db2.gz YNISUVAPOMNHTA-UHFFFAOYSA-N 1 0 442.972 4.718 40 0 IJABRO CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000223788704 557513405 /nfs/dbraw/zinc/51/34/05/557513405.db2.gz UXEBMYZFAIREHP-BJKOFHAPSA-N 1 0 441.560 4.843 40 0 IJABRO CN(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000223887243 557525321 /nfs/dbraw/zinc/52/53/21/557525321.db2.gz GLCNJIUVHQGSAF-ZEQRLZLVSA-N 1 0 440.576 4.510 40 0 IJABRO COc1cc(C)c(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1C(C)C ZINC000224538389 557618269 /nfs/dbraw/zinc/61/82/69/557618269.db2.gz XNYOMXMFVYLGMO-UHFFFAOYSA-N 1 0 430.614 4.591 40 0 IJABRO O=S(=O)(Cc1c(Cl)cccc1Cl)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224673685 557639503 /nfs/dbraw/zinc/63/95/03/557639503.db2.gz WVMGKQRHWVMNNZ-UHFFFAOYSA-N 1 0 427.397 4.599 40 0 IJABRO C[C@@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)C1 ZINC000225574027 557745205 /nfs/dbraw/zinc/74/52/05/557745205.db2.gz WJKANGCQTSOPNY-HXUWFJFHSA-N 1 0 440.559 4.623 40 0 IJABRO C[C@H]1CCC[N@H+](CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)C1 ZINC000225574062 557745223 /nfs/dbraw/zinc/74/52/23/557745223.db2.gz WJKANGCQTSOPNY-FQEVSTJZSA-N 1 0 440.559 4.623 40 0 IJABRO CC[NH+](CC)CCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1 ZINC000225576938 557745636 /nfs/dbraw/zinc/74/56/36/557745636.db2.gz NMPDGCQADRXOGS-UHFFFAOYSA-N 1 0 430.976 4.748 40 0 IJABRO C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]([NH3+])[C@]23C)O[C@]12CC[C@H](C)CO2 ZINC000122615778 557835151 /nfs/dbraw/zinc/83/51/51/557835151.db2.gz IRWYOEWZLBXEDZ-INLZYPDISA-N 1 0 431.661 4.731 40 0 IJABRO COc1ccc([C@@H]2C[N@H+](Cc3ccccc3-c3ccccc3OC)CCN2C(C)=O)cc1 ZINC000257216233 568672621 /nfs/dbraw/zinc/67/26/21/568672621.db2.gz CTQOBDJVZDESIU-SANMLTNESA-N 1 0 430.548 4.776 40 0 IJABRO Cc1nc2cc([C@H]3CCC[N@@H+]3CC3CCCCC3)nn2c(C)c1CCC(=O)NCC1CC1 ZINC000257239318 568683345 /nfs/dbraw/zinc/68/33/45/568683345.db2.gz HOTMWWJVZVQFDF-XMMPIXPASA-N 1 0 437.632 4.522 40 0 IJABRO CCc1nccn1C[C@H](C)C(=O)N1CCC(c2cc(Nc3cccc(C)n3)cc(C)[nH+]2)CC1 ZINC000257265669 568695792 /nfs/dbraw/zinc/69/57/92/568695792.db2.gz LZULKUUMDASYEE-SFHVURJKSA-N 1 0 446.599 4.638 40 0 IJABRO CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCC[N@@H+]3CC3CCCCC3)nn2c1C ZINC000257272826 568698949 /nfs/dbraw/zinc/69/89/49/568698949.db2.gz NEAXVXWEUGVNTL-HSZRJFAPSA-N 1 0 425.621 4.522 40 0 IJABRO CCN1CC[N@H+](Cc2c[nH]c3ccccc23)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257275712 568700409 /nfs/dbraw/zinc/70/04/09/568700409.db2.gz NQPBQOQYZHDJOF-HSZRJFAPSA-N 1 0 438.575 4.753 40 0 IJABRO Cc1ccccc1C[N@@H+]1CCC[C@@H](c2nc(C)c(CC(=O)NC3CCCCC3)c(C)n2)C1 ZINC000257285905 568704768 /nfs/dbraw/zinc/70/47/68/568704768.db2.gz PJJRNASKHYHWOK-HSZRJFAPSA-N 1 0 434.628 4.773 40 0 IJABRO CCOc1cc2c(cc1C[NH+]1CCC(c3cncc(Nc4ccccn4)n3)CC1)O[C@H](C)C2 ZINC000257300013 568711411 /nfs/dbraw/zinc/71/14/11/568711411.db2.gz RSOFPWVQMQOAQL-GOSISDBHSA-N 1 0 445.567 4.717 40 0 IJABRO COc1ccccc1CC(=O)N[C@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccc(F)cc2)C1 ZINC000257312919 568716764 /nfs/dbraw/zinc/71/67/64/568716764.db2.gz UQESDCXLRAISCI-AMGIVPHBSA-N 1 0 447.554 4.542 40 0 IJABRO Cc1nc(Nc2cccc([C@@H]3CN(Cc4c(C)nc5c(C)cccn45)CCO3)n2)sc1C ZINC000257317846 568719111 /nfs/dbraw/zinc/71/91/11/568719111.db2.gz VLKRTNZIEZBXMG-NRFANRHFSA-N 1 0 448.596 4.737 40 0 IJABRO Cc1nc(Nc2cccc([C@H]3CN(Cc4c(C)nc5c(C)cccn45)CCO3)n2)sc1C ZINC000257317847 568719256 /nfs/dbraw/zinc/71/92/56/568719256.db2.gz VLKRTNZIEZBXMG-OAQYLSRUSA-N 1 0 448.596 4.737 40 0 IJABRO COc1ccc(CCN2CCc3nc([C@@H]4CCC[N@@H+]4C4CCCCC4)ccc3C2=O)cc1 ZINC000257325932 568722834 /nfs/dbraw/zinc/72/28/34/568722834.db2.gz WVBXKFUCRROKCX-SANMLTNESA-N 1 0 433.596 4.801 40 0 IJABRO CC1(C)C=C(CC(=O)N2CCC[C@H]2c2cccc(Nc3nccs3)n2)CC(C)(C)[NH2+]1 ZINC000257333051 568725714 /nfs/dbraw/zinc/72/57/14/568725714.db2.gz XZWWPGRDPQYZSL-SFHVURJKSA-N 1 0 425.602 4.812 40 0 IJABRO Cc1nc2cc([C@@H]3CCCC[N@@H+]3CC3CCCCC3)nn2c(C)c1CCC(=O)NC1CC1 ZINC000257343315 568729906 /nfs/dbraw/zinc/72/99/06/568729906.db2.gz ZSJLZWPILRCYSQ-DEOSSOPVSA-N 1 0 437.632 4.665 40 0 IJABRO Cc1nc([C@@]2(O)CCC[N@H+](CCc3ccccc3)CC2)sc1CCOc1ccccc1 ZINC000019738737 568752458 /nfs/dbraw/zinc/75/24/58/568752458.db2.gz AVQSDBIRBJCDLB-AREMUKBSSA-N 1 0 436.621 4.989 40 0 IJABRO CNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](CC[C@H](C)c2ccccc2)C1 ZINC000247941372 569206572 /nfs/dbraw/zinc/20/65/72/569206572.db2.gz IMLRRYFTIZEGKX-RBISFHTESA-N 1 0 442.607 4.708 40 0 IJABRO Cc1ccc(Cl)cc1N1CCN(C(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)CC1 ZINC000009063233 569219740 /nfs/dbraw/zinc/21/97/40/569219740.db2.gz FMUUCBGVCFSOLU-UHFFFAOYSA-N 1 0 446.422 4.863 40 0 IJABRO O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000009063500 569220032 /nfs/dbraw/zinc/22/00/32/569220032.db2.gz VWTNNYSBVUOBFP-UHFFFAOYSA-N 1 0 445.538 4.606 40 0 IJABRO O=C(N[C@@H](c1ccccn1)[C@H]1CCC[N@@H+](Cc2ccccc2C(F)(F)F)C1)C1CCC1 ZINC000019348943 569226381 /nfs/dbraw/zinc/22/63/81/569226381.db2.gz STTHLGGGRBVDEF-SIKLNZKXSA-N 1 0 431.502 4.970 40 0 IJABRO CCc1nc(-c2cncnc2[C@@H]2CC[N@H+](Cc3cn(C(C)C)c4ccc(OC)cc34)C2)no1 ZINC000019693726 569229101 /nfs/dbraw/zinc/22/91/01/569229101.db2.gz ACAINRFRPDBBJL-QGZVFWFLSA-N 1 0 446.555 4.623 40 0 IJABRO CCN(C(=O)c1ccc2c(c1)ncn2C1CC1)[C@H]1CCO[C@@H](c2ccc(C[NH+](C)C)cc2)C1 ZINC000019711783 569234929 /nfs/dbraw/zinc/23/49/29/569234929.db2.gz IYWIWXYANDXMEF-JYFHCDHNSA-N 1 0 446.595 4.815 40 0 IJABRO CCN(C(=O)c1cc2ccc(N(C)C)cc2[nH]1)[C@H]1CCO[C@@H](c2ccc(C[NH+](C)C)cc2)C1 ZINC000019711784 569235101 /nfs/dbraw/zinc/23/51/01/569235101.db2.gz UTOWYWLNVAVFCM-JYFHCDHNSA-N 1 0 448.611 4.678 40 0 IJABRO O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3F)[N@H+]2Cc2cnn(C3CCCCC3)c2)N1 ZINC000019713913 569235804 /nfs/dbraw/zinc/23/58/04/569235804.db2.gz YDNNLIVYEISBBF-PZUNEJSGSA-N 1 0 438.591 4.772 40 0 IJABRO COc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CC[N@@H+]3Cc2c(C)nn(C(C)C)c2C)cc1 ZINC000019713840 569235823 /nfs/dbraw/zinc/23/58/23/569235823.db2.gz BBCULDAIZRZWNZ-RPBOFIJWSA-N 1 0 438.616 4.635 40 0 IJABRO CNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CC[NH+](CCCc2ccccc2)CC1 ZINC000019700491 569327169 /nfs/dbraw/zinc/32/71/69/569327169.db2.gz XXYIXRUTOCRMFQ-UHFFFAOYSA-N 1 0 427.592 4.752 40 0 IJABRO O=C1[C@H](C2CC[NH+](Cc3ccc4nccnc4c3)CC2)CCCCN1Cc1ccccc1 ZINC000019703476 569327335 /nfs/dbraw/zinc/32/73/35/569327335.db2.gz SHIYVRVNIZMBLY-DEOSSOPVSA-N 1 0 428.580 4.671 40 0 IJABRO Cc1c2ccccc2oc1-c1nnc2sc(CC[N@@H+]3CC[C@H](c4ccccc4)C3)nn21 ZINC000096194461 569386355 /nfs/dbraw/zinc/38/63/55/569386355.db2.gz VVMUSUFGNRHNTB-SFHVURJKSA-N 1 0 429.549 4.939 40 0 IJABRO CCC(CC)c1cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNC(=O)C(C)(C)C)nc(-c2ccncc2)n1 ZINC000008622998 291389177 /nfs/dbraw/zinc/38/91/77/291389177.db2.gz LKBXNZFLUHTFIT-BDTNDASRSA-N 1 0 449.643 4.782 40 0 biogenic,in-vitro IJABRO COc1ccc(NC(=O)OC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3c2cc(C3CCCC3)nn2C)cc1 ZINC000008635850 291391817 /nfs/dbraw/zinc/39/18/17/291391817.db2.gz LOSDRZIVJTXAOO-DWLFOUALSA-N 1 0 438.572 4.513 40 0 biogenic,in-vitro IJABRO Cc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000006245240 193894239 /nfs/dbraw/zinc/89/42/39/193894239.db2.gz PGLZHBFOBCWWGL-UHFFFAOYSA-N 1 0 436.625 4.604 40 0 IJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1C1CCCC1 ZINC000223221961 193953413 /nfs/dbraw/zinc/95/34/13/193953413.db2.gz UVIFVMLUFNVDLN-PKTZIBPZSA-N 1 0 425.646 4.539 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012711406 520645846 /nfs/dbraw/zinc/64/58/46/520645846.db2.gz UXMDYSWLLGCSIR-UHFFFAOYSA-N 1 0 440.975 4.866 40 0 IJABRO Cc1cc2c(cc1C)OC1(C=C2)CC[NH+](C[C@H](O)c2ccc(NC(=O)C3CC3)cc2)CC1 ZINC000012188012 525594550 /nfs/dbraw/zinc/59/45/50/525594550.db2.gz QAIDEDHARZAMPU-DEOSSOPVSA-N 1 0 432.564 4.626 40 0 IJABRO Cc1cccc(N2CCN(C(=O)c3ccc(C[N@@H+]4CCc5ccccc5C4)cc3)CC2)c1C ZINC000408575777 555926294 /nfs/dbraw/zinc/92/62/94/555926294.db2.gz QZHOSKQQMRFZTF-UHFFFAOYSA-N 1 0 439.603 4.824 40 0 IJABRO O=C(c1cccc(Br)c1)N1CCC2(CC1)CC[NH+](Cc1ccccc1)CC2 ZINC000408613016 555978021 /nfs/dbraw/zinc/97/80/21/555978021.db2.gz WITLUZZEKMQMQY-UHFFFAOYSA-N 1 0 427.386 4.968 40 0 IJABRO COc1ccc(CC(=O)N2CCC(c3[nH+]c4ccc(F)cn4c3NC(C)(C)C)CC2)cc1 ZINC000012087481 556400526 /nfs/dbraw/zinc/40/05/26/556400526.db2.gz YLHVFIYQVWVCOJ-UHFFFAOYSA-N 1 0 438.547 4.641 40 0 IJABRO CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3)[NH+]3CCCC3)no2)cc1 ZINC000028296123 556451332 /nfs/dbraw/zinc/45/13/32/556451332.db2.gz ADPMQQCTOMFZQZ-XMMPIXPASA-N 1 0 433.552 4.943 40 0 IJABRO COc1cc(C[NH2+]C[C@@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195437 556589882 /nfs/dbraw/zinc/58/98/82/556589882.db2.gz VIRNYZDJXDJZRJ-KRWDZBQOSA-N 1 0 440.765 4.959 40 0 IJABRO CC[C@H](CO)[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000016611376 556618057 /nfs/dbraw/zinc/61/80/57/556618057.db2.gz MMWCBORRRGIDDD-OAHLLOKOSA-N 1 0 428.754 4.551 40 0 IJABRO CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(I)cc3)cc2)CC1 ZINC000038834854 556622851 /nfs/dbraw/zinc/62/28/51/556622851.db2.gz OUPSUIDJUJTLNW-UHFFFAOYSA-N 1 0 434.321 4.775 40 0 IJABRO C[C@@]1(O)CC[N@H+](CCCc2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 ZINC000514290059 556626176 /nfs/dbraw/zinc/62/61/76/556626176.db2.gz XAPUYSKSLJQUSU-KYPHJKQUSA-N 1 0 434.605 4.677 40 0 biogenic,in-vitro IJABRO CCOc1cc(C[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688426 556626373 /nfs/dbraw/zinc/62/63/73/556626373.db2.gz JVBHQHHPTQPHDI-CYBMUJFWSA-N 1 0 428.754 4.551 40 0 IJABRO COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000044855613 556671974 /nfs/dbraw/zinc/67/19/74/556671974.db2.gz XJPNKAZWDHNSLG-GCJKJVERSA-N 1 0 442.987 4.979 40 0 IJABRO COc1ccc2c(c1)[C@H](NC(=O)C1CC[NH+](Cc3ccccc3Cl)CC1)CC(C)(C)O2 ZINC000044855524 556672034 /nfs/dbraw/zinc/67/20/34/556672034.db2.gz NGBROKHPYQTDCL-JOCHJYFZSA-N 1 0 442.987 4.979 40 0 IJABRO CC[C@@H](NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1)c1ccc(OC)c(OC)c1 ZINC000044856774 556672536 /nfs/dbraw/zinc/67/25/36/556672536.db2.gz UTHOPGUKPIFXRX-TZIWHRDSSA-N 1 0 430.976 4.837 40 0 IJABRO CC[C@@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(OC)c(OC)c1 ZINC000044856830 556672632 /nfs/dbraw/zinc/67/26/32/556672632.db2.gz WKWNXPCTBDSJQQ-OAQYLSRUSA-N 1 0 430.976 4.837 40 0 IJABRO CCc1ccc(OCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c(Br)c1 ZINC000044874937 556673969 /nfs/dbraw/zinc/67/39/69/556673969.db2.gz DCGIBBOCBWDHGR-UHFFFAOYSA-N 1 0 445.401 4.693 40 0 IJABRO CC(C)(C)C(=O)N[C@@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2cc3c(c(Cl)c2)OCO3)C1 ZINC000019081832 556696371 /nfs/dbraw/zinc/69/63/71/556696371.db2.gz OCZGADVLIXWQPP-LAUBAEHRSA-N 1 0 443.975 4.579 40 0 IJABRO Nc1ncnc2c1c(-c1ccc(OCc3ccccc3)cc1)cn2C1CC(C[NH+]2CCC2)C1 ZINC000049034948 556703547 /nfs/dbraw/zinc/70/35/47/556703547.db2.gz MJEHBQIPZHTMNZ-UHFFFAOYSA-N 1 0 439.563 4.916 40 0 in-vitro IJABRO c1ccc(COc2ccccc2C[N@@H+]2CCOC[C@@H](Cc3ccc4ncccc4c3)C2)nc1 ZINC000257222348 556707845 /nfs/dbraw/zinc/70/78/45/556707845.db2.gz DSXYWFBYFQCRCP-QHCPKHFHSA-N 1 0 439.559 4.900 40 0 IJABRO C[C@H]1CCCC[N@@H+]1CCNC(=O)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 ZINC000257268013 556713421 /nfs/dbraw/zinc/71/34/21/556713421.db2.gz MJWLFYSGJZXMTB-NRFANRHFSA-N 1 0 438.587 4.823 40 0 IJABRO c1ccc(COc2cccc(C[N@@H+]3CCOC[C@H](Cc4ccc5ccncc5c4)C3)c2)nc1 ZINC000257291404 556716383 /nfs/dbraw/zinc/71/63/83/556716383.db2.gz QGUJEYADLURDPD-XMMPIXPASA-N 1 0 439.559 4.900 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC[C@H](c2cncc(Oc3ccccc3)n2)C1 ZINC000257306286 556717694 /nfs/dbraw/zinc/71/76/94/556717694.db2.gz STQFAKCRLCLBST-QFIPXVFZSA-N 1 0 442.563 4.885 40 0 IJABRO O[C@@H](C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(F)ccc1O2)c1ccc(Cl)c(Cl)c1 ZINC000019292809 556732439 /nfs/dbraw/zinc/73/24/39/556732439.db2.gz LVMKMEXQIBPQSC-MOPGFXCFSA-N 1 0 426.315 4.517 40 0 IJABRO FC(F)(F)c1ccc2c(c1)N(CCC[NH2+]CCN1CCOCC1)c1ccccc1S2 ZINC000019366088 556746032 /nfs/dbraw/zinc/74/60/32/556746032.db2.gz OTVCKNROHUFEGK-UHFFFAOYSA-N 1 0 437.531 4.620 40 0 IJABRO COc1ccc(F)c(C[NH+]2CCC([C@@H](NC(=O)c3cccs3)c3ccccn3)CC2)c1 ZINC000019551471 556795677 /nfs/dbraw/zinc/79/56/77/556795677.db2.gz BCOBPOORMYXPBZ-HSZRJFAPSA-N 1 0 439.556 4.674 40 0 IJABRO COc1ccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CC[N@H+](Cc4cccc(F)c4)C[C@@H]32)cc1 ZINC000019557724 556799699 /nfs/dbraw/zinc/79/96/99/556799699.db2.gz HZZRHAMWPQNTKU-ZONZVBGPSA-N 1 0 444.550 4.965 40 0 IJABRO COc1ccccc1C(=O)N[C@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccccc2F)C1 ZINC000019568947 556809190 /nfs/dbraw/zinc/80/91/90/556809190.db2.gz RCCXDFAGLGPRER-NLFFAJNJSA-N 1 0 433.527 4.613 40 0 IJABRO COc1ccc(C[NH+]2CCC(O)(Cn3cccc4cc(C(F)(F)F)nc3-4)CC2)c(C)c1C ZINC000019577296 556815375 /nfs/dbraw/zinc/81/53/75/556815375.db2.gz LYTAMNYHFNYZPA-UHFFFAOYSA-N 1 0 447.501 4.659 40 0 IJABRO Cc1[nH]c2ccc(F)cc2c1[C@@H](O)C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(Cl)ccc1O2 ZINC000019581406 556819361 /nfs/dbraw/zinc/81/93/61/556819361.db2.gz MQFGQROXBBIDHV-RTWAWAEBSA-N 1 0 444.934 4.653 40 0 IJABRO COc1cccc2cc(C[N@@H+]3CCC[C@@H](c4cc(N(C)C)nc(-c5cccnc5)n4)C3)oc21 ZINC000019584426 556821910 /nfs/dbraw/zinc/82/19/10/556821910.db2.gz IYKJSCOHPZVIDU-HXUWFJFHSA-N 1 0 443.551 4.739 40 0 IJABRO COCC(=O)N[C@@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccc(-c3ccc(F)cc3)cc2)C1 ZINC000019592992 556829231 /nfs/dbraw/zinc/82/92/31/556829231.db2.gz ARSCLKAEHBOKHS-YIXXDRMTSA-N 1 0 447.554 4.604 40 0 IJABRO Cn1cc(C[N@@H+]2CCC[C@@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)c2cc(F)ccc21 ZINC000019689287 556844074 /nfs/dbraw/zinc/84/40/74/556844074.db2.gz KXLFUVBSTWAQJE-OAQYLSRUSA-N 1 0 442.538 4.858 40 0 IJABRO CC(=O)Nc1ccc(C[N@H+]2CCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)cc1 ZINC000019689993 556845273 /nfs/dbraw/zinc/84/52/73/556845273.db2.gz JQMBYVBIQACGGF-HSZRJFAPSA-N 1 0 433.531 4.644 40 0 IJABRO CNC(=O)c1ccc(-c2cc(C)nc([C@H]3CCC[N@@H+]3Cc3cn(C)c4ccccc34)c2)cn1 ZINC000019690925 556846874 /nfs/dbraw/zinc/84/68/74/556846874.db2.gz LUJRBXYPZNCZAE-AREMUKBSSA-N 1 0 439.563 4.640 40 0 IJABRO CN(C)C(=O)c1[nH]c(C2CC[NH+](Cc3ccnc4ccccc34)CC2)nc1-c1ccccc1 ZINC000019698818 556858059 /nfs/dbraw/zinc/85/80/59/556858059.db2.gz DSLRGFZZVFDBKE-UHFFFAOYSA-N 1 0 439.563 4.706 40 0 IJABRO O=C(CC1CCN(C(=O)CC2CCCCC2)CC1)Nc1ccccc1C[NH+]1CCCC1 ZINC000019748196 556892795 /nfs/dbraw/zinc/89/27/95/556892795.db2.gz RZTNPMHNVXNNHL-UHFFFAOYSA-N 1 0 425.617 4.820 40 0 IJABRO COc1ccc2c(c1)N[C@@]1(COC3(C1)CC[NH+](Cc1sccc1C)CC3)c1cccn1-2 ZINC000072327211 556903500 /nfs/dbraw/zinc/90/35/00/556903500.db2.gz RPAFLYQQUNFSOX-VWLOTQADSA-N 1 0 435.593 4.932 40 0 IJABRO COc1ccc2c(c1)N[C@@]1(COC3(C1)CC[NH+](Cc1ccc(C)s1)CC3)c1cccn1-2 ZINC000072327213 556903607 /nfs/dbraw/zinc/90/36/07/556903607.db2.gz AFLMLYHICJSJNX-VWLOTQADSA-N 1 0 435.593 4.932 40 0 IJABRO Cc1cc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)cc(C)c1O ZINC000072330432 556905526 /nfs/dbraw/zinc/90/55/26/556905526.db2.gz FSKZJEKNOIJYHI-REWPJTCUSA-N 1 0 435.593 4.849 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@@H]([C@H](NC(=O)c3ccccc3C)c3ccccn3)C2)c1 ZINC000072330486 556905784 /nfs/dbraw/zinc/90/57/84/556905784.db2.gz FMJMGKYZQJTKMJ-GJZUVCINSA-N 1 0 429.564 4.782 40 0 IJABRO Cc1[nH]c2ccc(F)cc2c1C[N@@H+]1CCC[C@@H](c2ncc(C(=O)N3CCCCC3)c(C)n2)C1 ZINC000019763251 556907991 /nfs/dbraw/zinc/90/79/91/556907991.db2.gz MJKVQXXMUROAEK-LJQANCHMSA-N 1 0 449.574 4.720 40 0 IJABRO COc1ccccc1-c1ccc(C[N@@H+]2CCC[C@H]([C@H](NC(C)=O)c3nccs3)C2)cc1 ZINC000072337765 556910803 /nfs/dbraw/zinc/91/08/03/556910803.db2.gz QLGIEBAFAJBLPT-URXFXBBRSA-N 1 0 435.593 4.908 40 0 IJABRO Cc1cc(Nc2ncccc2C)cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCCO4)C2)[nH+]1 ZINC000072374873 556949476 /nfs/dbraw/zinc/94/94/76/556949476.db2.gz QZCIHMARJHJRHC-HXUWFJFHSA-N 1 0 444.535 4.628 40 0 IJABRO COCc1ccc(C(=O)N2CCC[C@H](c3cc(Nc4nc(C)cc(C)n4)cc(C)[nH+]3)C2)cc1 ZINC000072374974 556949726 /nfs/dbraw/zinc/94/97/26/556949726.db2.gz LYDHVYXPDYQMIW-QFIPXVFZSA-N 1 0 445.567 4.707 40 0 IJABRO Cc1cc(Nc2cnccn2)cc([C@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)[nH+]1 ZINC000072374998 556950086 /nfs/dbraw/zinc/95/00/86/556950086.db2.gz YJHOEBHVVJJPHW-FQEVSTJZSA-N 1 0 440.551 4.744 40 0 IJABRO CCOc1ccc(C[N@@H+]2CCC[C@H](c3cccc(Nc4ncccc4C)n3)C2)cc1CO ZINC000072376107 556954282 /nfs/dbraw/zinc/95/42/82/556954282.db2.gz XJWYLJJQOIVJBW-NRFANRHFSA-N 1 0 432.568 4.799 40 0 IJABRO Cc1nc([C@H]2CCC[N@@H+](C3CCCC3)C2)nc2c1CCC(=O)N2CCc1ccc(F)cc1 ZINC000072380026 556957305 /nfs/dbraw/zinc/95/73/05/556957305.db2.gz BPEVYGNUUVTJCB-FQEVSTJZSA-N 1 0 436.575 4.568 40 0 IJABRO Cc1nc([C@@H]2CCC[N@@H+](C3CCCC3)C2)nc2c1CCC(=O)N2CCc1ccc(F)cc1 ZINC000072380025 556957323 /nfs/dbraw/zinc/95/73/23/556957323.db2.gz BPEVYGNUUVTJCB-HXUWFJFHSA-N 1 0 436.575 4.568 40 0 IJABRO O=C(c1sc2ccccc2c1C[C@@H]1CCCCC[N@@H+]1Cc1ccccn1)N1CCOCC1 ZINC000072380095 556957599 /nfs/dbraw/zinc/95/75/99/556957599.db2.gz HRGLJZOKOFXMNX-NRFANRHFSA-N 1 0 449.620 4.756 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c43)C2)c(OC)c1 ZINC000072390211 556960257 /nfs/dbraw/zinc/96/02/57/556960257.db2.gz VTBOTERQOSZLLX-OAHLLOKOSA-N 1 0 435.446 4.947 40 0 IJABRO CC(C)c1cc(C(=O)NC2CC[NH+](CC3(c4ccc(Cl)cc4)CCC3)CC2)n(C)n1 ZINC000072393399 556964176 /nfs/dbraw/zinc/96/41/76/556964176.db2.gz XWSSONWWYOUEOX-UHFFFAOYSA-N 1 0 429.008 4.513 40 0 IJABRO CC(=O)NC1(c2ccccc2)CC[NH+](Cc2c3cc(C)cnc3[nH]c2C(F)(F)F)CC1 ZINC000072395398 556967206 /nfs/dbraw/zinc/96/72/06/556967206.db2.gz FDRWVUBRZIWYDU-UHFFFAOYSA-N 1 0 430.474 4.518 40 0 IJABRO COc1ccccc1C[NH+]1CCC(Cc2ccccc2-c2cccc(F)c2)(C(N)=O)CC1 ZINC000585166458 557128029 /nfs/dbraw/zinc/12/80/29/557128029.db2.gz BCDONJSGWIBMOW-UHFFFAOYSA-N 1 0 432.539 4.812 40 0 IJABRO Cc1nc([C@H]2CCC[N@H+](CCc3ccccc3)C2)nc(C)c1CC(=O)Nc1ccccc1F ZINC000585166177 557128897 /nfs/dbraw/zinc/12/88/97/557128897.db2.gz KXDOBQKBOIPUNN-QFIPXVFZSA-N 1 0 446.570 4.836 40 0 IJABRO CCN(CC[NH+](C)C)C(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc32)s1 ZINC000096154669 557178690 /nfs/dbraw/zinc/17/86/90/557178690.db2.gz FDCDYTSSYQKXEF-UHFFFAOYSA-N 1 0 438.528 4.781 40 0 IJABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)cc1 ZINC000010314935 557216112 /nfs/dbraw/zinc/21/61/12/557216112.db2.gz QLQYICOINXGIBR-UHFFFAOYSA-N 1 0 449.576 4.644 40 0 IJABRO CCOC(=O)c1cccc(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)c1C ZINC000022913825 557272941 /nfs/dbraw/zinc/27/29/41/557272941.db2.gz MZJYKFCXMOVNLB-UHFFFAOYSA-N 1 0 428.532 4.982 40 0 IJABRO O=C(NCc1nc(-c2ccccc2Cl)no1)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000222596167 557358402 /nfs/dbraw/zinc/35/84/02/557358402.db2.gz QBDGQFKTBUTSBA-INIZCTEOSA-N 1 0 445.350 4.572 40 0 IJABRO COCCNC(=O)c1sc2ccccc2c1[C@H]1CC[N@H+](Cc2ccc(C)cc2OC)C1 ZINC000072352276 557387133 /nfs/dbraw/zinc/38/71/33/557387133.db2.gz UUJYJTDDRNIUHN-IBGZPJMESA-N 1 0 438.593 4.584 40 0 IJABRO COc1ccc(OCCc2cc([C@@H]3CC[N@H+](Cc4cccc5ncccc45)C3)[nH]n2)cc1 ZINC000072371721 557388270 /nfs/dbraw/zinc/38/82/70/557388270.db2.gz KKJRBQRPXWFIFX-HXUWFJFHSA-N 1 0 428.536 4.578 40 0 IJABRO Cc1c(C)n(-c2ccccc2)c(C)c1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC[NH+](C)C ZINC000223249217 557451136 /nfs/dbraw/zinc/45/11/36/557451136.db2.gz BGUMADHSIPJESK-JWQCQUIFSA-N 1 0 447.652 4.722 40 0 IJABRO Cc1nc(NC(=[NH2+])Nc2ccc(Oc3ccccc3)cc2)[nH]c(=O)c1Cc1ccccc1 ZINC000017094435 557484358 /nfs/dbraw/zinc/48/43/58/557484358.db2.gz WYKINCLQPGQKCC-UHFFFAOYSA-N 1 0 425.492 4.920 40 0 IJABRO O=S(=O)(Cc1ccc(Cl)cc1Cl)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224828827 557656203 /nfs/dbraw/zinc/65/62/03/557656203.db2.gz IBCSYNHCELWGNZ-UHFFFAOYSA-N 1 0 427.397 4.599 40 0 IJABRO CC(C)OC(=O)c1ccc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(N)c1 ZINC000225440344 557723018 /nfs/dbraw/zinc/72/30/18/557723018.db2.gz GAZFQOPTNHDHOE-UHFFFAOYSA-N 1 0 429.564 4.746 40 0 IJABRO COc1ccc(CCC(=O)N2CC[C@@H](c3cc(Nc4ccc(F)cn4)cc(C)[nH+]3)C2)cc1 ZINC000257230036 568678708 /nfs/dbraw/zinc/67/87/08/568678708.db2.gz GAMOLFOODZXYRK-LJQANCHMSA-N 1 0 434.515 4.625 40 0 IJABRO CNC(=O)c1sc2ccccc2c1[C@@H]1CC[N@H+](Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000257238950 568683526 /nfs/dbraw/zinc/68/35/26/568683526.db2.gz HNFNZWTXTAACNP-GOSISDBHSA-N 1 0 444.560 4.833 40 0 IJABRO Cc1nc2ccccc2n1CC(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 ZINC000257242716 568684968 /nfs/dbraw/zinc/68/49/68/568684968.db2.gz IDUUSRGMQLKVJM-IBGZPJMESA-N 1 0 448.954 4.983 40 0 IJABRO COc1cc2c(cc1C[NH+]1CCC(c3cncc(Nc4nc(C)cc(C)n4)n3)CC1)CCC2 ZINC000257243829 568685554 /nfs/dbraw/zinc/68/55/54/568685554.db2.gz IISSTEMEXLCJNK-UHFFFAOYSA-N 1 0 444.583 4.504 40 0 IJABRO Cc1nc([C@@H]2CC[N@H+](Cc3cccc(F)c3)C2)nc(C)c1CC(=O)Nc1ccccc1F ZINC000257260009 568692966 /nfs/dbraw/zinc/69/29/66/568692966.db2.gz LAZDUVPCSLEOGC-LJQANCHMSA-N 1 0 436.506 4.542 40 0 IJABRO CC1(C)CC(CC(=O)N2CCO[C@@H](c3cccc(-c4cccc(F)c4)n3)C2)CC(C)(C)[NH2+]1 ZINC000257278304 568701511 /nfs/dbraw/zinc/70/15/11/568701511.db2.gz OBSBJLUARCXENO-HSZRJFAPSA-N 1 0 439.575 4.735 40 0 IJABRO COc1ccccc1CCC(=O)N1CCC[C@H](c2cc(Nc3nccs3)cc(C)[nH+]2)C1 ZINC000257285399 568704441 /nfs/dbraw/zinc/70/44/41/568704441.db2.gz PGXXZOCYVDUAGW-IBGZPJMESA-N 1 0 436.581 4.938 40 0 IJABRO COc1ccccc1CC(=O)N[C@@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2ccc(F)cc2)C1 ZINC000257312921 568716919 /nfs/dbraw/zinc/71/69/19/568716919.db2.gz UQESDCXLRAISCI-WXVAWEFUSA-N 1 0 447.554 4.542 40 0 IJABRO COc1ccccc1-c1ccccc1C[N@@H+]1CCN(C(C)=O)[C@H](c2ccccc2OC)C1 ZINC000257339363 568728165 /nfs/dbraw/zinc/72/81/65/568728165.db2.gz ZBJLXIUMOOZBPO-VWLOTQADSA-N 1 0 430.548 4.776 40 0 IJABRO COc1ccccc1-c1ccccc1C[N@@H+]1CCN(C(C)=O)[C@@H](c2ccccc2OC)C1 ZINC000257339362 568728265 /nfs/dbraw/zinc/72/82/65/568728265.db2.gz ZBJLXIUMOOZBPO-RUZDIDTESA-N 1 0 430.548 4.776 40 0 IJABRO CC(C)(C)C1CCC(OC[C@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000026780691 568739013 /nfs/dbraw/zinc/73/90/13/568739013.db2.gz HSZPUMZIPKYLJG-NFOQDIRWSA-N 1 0 442.566 4.810 40 0 IJABRO Cc1ccsc1C[N@@H+]1C[C@H](c2nccs2)[C@]2(CCN(Cc3cccs3)C2=O)C1 ZINC000306139017 568771100 /nfs/dbraw/zinc/77/11/00/568771100.db2.gz SNFONVYIHNNJMH-UTKZUKDTSA-N 1 0 429.636 4.593 40 0 IJABRO O=C(c1ccc2c(c1)OCO2)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1 ZINC000585662410 568783467 /nfs/dbraw/zinc/78/34/67/568783467.db2.gz ZFAAZMIOHJNKGD-UHFFFAOYSA-N 1 0 428.532 4.769 40 0 in-vitro IJABRO C[NH+](C)CCCNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(-c2ccccc2)n1 ZINC000329032861 568809969 /nfs/dbraw/zinc/80/99/69/568809969.db2.gz QQLLTKPZQUQKRH-UHFFFAOYSA-N 1 0 449.908 4.767 40 0 IJABRO O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2)CC1 ZINC000009062810 569219665 /nfs/dbraw/zinc/21/96/65/569219665.db2.gz BHPBREDVFKXMHL-UHFFFAOYSA-N 1 0 441.575 4.510 40 0 IJABRO CCOC(=O)c1c(NC(=O)C2CC[NH+](Cc3cccc(C)c3)CC2)sc2c1CCCC2 ZINC000009063047 569219777 /nfs/dbraw/zinc/21/97/77/569219777.db2.gz UWQIENNXUSASCP-UHFFFAOYSA-N 1 0 440.609 4.963 40 0 IJABRO COc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2cccc(C)c2)C1 ZINC000019234966 569226027 /nfs/dbraw/zinc/22/60/27/569226027.db2.gz BSULTUGJESCVLW-ATIYNZHBSA-N 1 0 429.564 4.782 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@@H]([C@@H](NC(=O)c2cccs2)c2ccccn2)C1 ZINC000019235955 569226039 /nfs/dbraw/zinc/22/60/39/569226039.db2.gz KCQUFYKEMYKCRU-AUSIDOKSSA-N 1 0 435.593 4.843 40 0 IJABRO COc1c(C)cccc1C[N@@H+]1CCC[C@H]([C@@H](NC(=O)c2cccs2)c2ccccn2)C1 ZINC000019235956 569226164 /nfs/dbraw/zinc/22/61/64/569226164.db2.gz KCQUFYKEMYKCRU-WMZHIEFXSA-N 1 0 435.593 4.843 40 0 IJABRO CC(C)[N@@H+]1CCc2c(nc([C@H]3CCCN3C(=O)[C@H](c3ccccc3)C3CCCC3)[nH]c2=O)C1 ZINC000019448379 569226552 /nfs/dbraw/zinc/22/65/52/569226552.db2.gz QLOBMSMQOHMTDO-DNQXCXABSA-N 1 0 448.611 4.586 40 0 IJABRO CN(C)C(=O)C1(Cc2ccccc2-c2ccncc2)CC[NH+](CCc2ccccc2)CC1 ZINC000019700210 569231185 /nfs/dbraw/zinc/23/11/85/569231185.db2.gz OKPVBUFISSCOSC-UHFFFAOYSA-N 1 0 427.592 4.704 40 0 IJABRO CN(C)c1nc2ccccc2cc1C[N@@H+]1CC[C@@H](c2cc(COc3ccccc3F)[nH]n2)C1 ZINC000019704711 569233648 /nfs/dbraw/zinc/23/36/48/569233648.db2.gz CIBSDLCRSBRJRB-LJQANCHMSA-N 1 0 445.542 4.732 40 0 IJABRO Cc1nc2ccccn2c1C[N@@H+]1CC[C@]2(C)[C@H]1CCCCC(=O)N2Cc1ccc(F)cc1 ZINC000019713404 569235597 /nfs/dbraw/zinc/23/55/97/569235597.db2.gz FZRJCUXABZQREB-ZEQKJWHPSA-N 1 0 434.559 4.718 40 0 IJABRO Cc1nc([C@H]2CC[N@H+](Cc3ccc4ncccc4c3)C2)ncc1C(=O)Nc1ccccc1F ZINC000019757852 569237206 /nfs/dbraw/zinc/23/72/06/569237206.db2.gz QOFRMZSZEVBUNP-FQEVSTJZSA-N 1 0 441.510 4.714 40 0 IJABRO Cc1nc([C@H]2CC[N@@H+](Cc3ccc(OC(C)C)cc3)C2)ncc1C(=O)Nc1ccccc1F ZINC000019758027 569237398 /nfs/dbraw/zinc/23/73/98/569237398.db2.gz DHLNOWXSJPQSLI-FQEVSTJZSA-N 1 0 448.542 4.953 40 0 IJABRO CCn1cc(C[N@@H+]2CCC[C@@H](c3ncc(C(=O)N4CCCC4)c(C)n3)C2)c2ccc(F)cc21 ZINC000019762973 569237827 /nfs/dbraw/zinc/23/78/27/569237827.db2.gz XKNDSFIABMYRCR-LJQANCHMSA-N 1 0 449.574 4.514 40 0 IJABRO COCCn1cc(C[N@@H+]2CC[C@@H](c3cc(COc4ccc(F)cc4)[nH]n3)C2)c2ccccc21 ZINC000019704361 569327516 /nfs/dbraw/zinc/32/75/16/569327516.db2.gz DUUUCFAUCSHOPE-LJQANCHMSA-N 1 0 448.542 4.718 40 0 IJABRO COc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CC[N@@H+]3Cc2c[nH]nc2-c2ccccc2)cc1 ZINC000019713836 569327835 /nfs/dbraw/zinc/32/78/35/569327835.db2.gz XIKLEFRNWJWHGC-RPBOFIJWSA-N 1 0 444.579 4.631 40 0 IJABRO CC[NH+](CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1 ZINC000012705981 520595846 /nfs/dbraw/zinc/59/58/46/520595846.db2.gz BCNXLKOQAYUTOU-UHFFFAOYSA-N 1 0 434.584 4.911 40 0 IJABRO CC[NH+](CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012645881 520646270 /nfs/dbraw/zinc/64/62/70/520646270.db2.gz LAOYHOFKJZPILI-UHFFFAOYSA-N 1 0 440.975 4.866 40 0 IJABRO COc1cc(C[NH2+]C(C)(C)CO)cc(Br)c1OCc1ccccc1Cl ZINC000022074128 522439850 /nfs/dbraw/zinc/43/98/50/522439850.db2.gz NRJPJDMGWPUPKB-UHFFFAOYSA-N 1 0 428.754 4.551 40 0 IJABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)N1CCCCC1 ZINC000016576161 522480185 /nfs/dbraw/zinc/48/01/85/522480185.db2.gz YJUKZMXUTDPRFB-SLFMHBNRSA-N 1 0 440.628 4.781 40 0 IJABRO CCn1c(C[NH+]2CCC3(CC2)Nc2cc(OC)ccc2-n2cccc23)nc2ccccc21 ZINC000012115975 523187268 /nfs/dbraw/zinc/18/72/68/523187268.db2.gz LKDGNLGYBPGYPD-UHFFFAOYSA-N 1 0 427.552 4.772 40 0 IJABRO c1ccc(COc2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)cc2)cc1 ZINC000022108760 526473625 /nfs/dbraw/zinc/47/36/25/526473625.db2.gz DONTURJPPPJQSQ-UHFFFAOYSA-N 1 0 431.565 4.513 40 0 IJABRO CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039753461 556438670 /nfs/dbraw/zinc/43/86/70/556438670.db2.gz WXFJUWKXMUQZNQ-UHFFFAOYSA-N 1 0 427.976 4.719 40 0 IJABRO COc1cc(C[NH2+]C[C@H]2CCCO2)cc(Br)c1OCc1ccccc1Cl ZINC000016195760 556590162 /nfs/dbraw/zinc/59/01/62/556590162.db2.gz VVJXDHFPJXOTOL-MRXNPFEDSA-N 1 0 440.765 4.959 40 0 IJABRO O=C([C@@H]1CCC[N@@H+](Cc2c(Cl)cccc2Cl)C1)N1CCN(Cc2ccccc2)CC1 ZINC000038850750 556624790 /nfs/dbraw/zinc/62/47/90/556624790.db2.gz JUNUOHSAKBQWGL-HXUWFJFHSA-N 1 0 446.422 4.550 40 0 IJABRO O=C(NCc1ccco1)c1ccccc1NC(=O)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000038855894 556625745 /nfs/dbraw/zinc/62/57/45/556625745.db2.gz JFHTWVFVZUJITR-UHFFFAOYSA-N 1 0 431.536 4.838 40 0 IJABRO Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)CC1 ZINC000038857151 556625792 /nfs/dbraw/zinc/62/57/92/556625792.db2.gz AXERMQSZKCNARK-FQEVSTJZSA-N 1 0 446.422 4.863 40 0 IJABRO CC(C)(C)CC(=O)N[C@H]1[C@H](c2cccs2)[N@H+](CCCc2ccccc2)CC[C@@]1(C)O ZINC000514290079 556626161 /nfs/dbraw/zinc/62/61/61/556626161.db2.gz YCLODIIJRHVKEP-SONWIMMPSA-N 1 0 428.642 4.800 40 0 biogenic,in-vitro IJABRO c1cnc(Oc2cccc(C[N@H+]3CCOC[C@H](Cc4ccc5ncccc5c4)C3)c2)nc1 ZINC000257339034 556706788 /nfs/dbraw/zinc/70/67/88/556706788.db2.gz YZXRILIUYILXCQ-JOCHJYFZSA-N 1 0 426.520 4.508 40 0 IJABRO O=C(Cc1ccc(F)cc1)N[C@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000257223907 556708249 /nfs/dbraw/zinc/70/82/49/556708249.db2.gz DZKJCPJXMYSFBE-RLWLMLJZSA-N 1 0 435.518 4.672 40 0 IJABRO COc1ccccc1-c1ccccc1C[N@@H+]1CCOC[C@H](Cc2cccn3nccc23)C1 ZINC000257235900 556709737 /nfs/dbraw/zinc/70/97/37/556709737.db2.gz HAAAGTQHCXWFBU-OAQYLSRUSA-N 1 0 427.548 4.701 40 0 IJABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC2(CO[C@H](Cc3cccc(F)c3)C2)CC1 ZINC000257241046 556710347 /nfs/dbraw/zinc/71/03/47/556710347.db2.gz HWJUBVJRFCKZKK-XMMPIXPASA-N 1 0 436.571 4.676 40 0 IJABRO CN1C(=O)C2(C[C@H]1Cc1ccccc1)CC[NH+](Cc1ccccc1N1CCCCC1)CC2 ZINC000257256907 556712337 /nfs/dbraw/zinc/71/23/37/556712337.db2.gz KNJGYZGRKAKFCZ-RUZDIDTESA-N 1 0 431.624 4.733 40 0 IJABRO COc1ccc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)c3ccccc3C)c3ccccn3)C2)cc1 ZINC000019236823 556721449 /nfs/dbraw/zinc/72/14/49/556721449.db2.gz WCILFSWZHNERAL-BKMJKUGQSA-N 1 0 429.564 4.782 40 0 IJABRO COc1cccc(C[N@@H+]2CCC[C@@H]([C@@H](NC(=O)c3ccccc3C)c3ccccn3)C2)c1 ZINC000019236828 556721537 /nfs/dbraw/zinc/72/15/37/556721537.db2.gz FMJMGKYZQJTKMJ-ATIYNZHBSA-N 1 0 429.564 4.782 40 0 IJABRO COc1ccc(C[NH+]2CCC([C@H](NC(=O)c3ccccc3C)c3ccccn3)CC2)cc1 ZINC000019236863 556721551 /nfs/dbraw/zinc/72/15/51/556721551.db2.gz UZASKQGDTFYXDG-SANMLTNESA-N 1 0 429.564 4.782 40 0 IJABRO Cn1cc([C@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2ccc4ccccc4c2O3)c2ccccc21 ZINC000019290371 556730631 /nfs/dbraw/zinc/73/06/31/556730631.db2.gz IDRXPKCDOQGFRD-CLJLJLNGSA-N 1 0 442.559 4.716 40 0 IJABRO O=C(c1ccncc1)N1C[C@@H](c2ccsc2)[C@@H]2C[N@H+](Cc3ccc(Cl)cc3)CC[C@@H]21 ZINC000019334369 556737766 /nfs/dbraw/zinc/73/77/66/556737766.db2.gz VEPYUANVVQURQN-VABKMULXSA-N 1 0 437.996 4.927 40 0 IJABRO O[C@H](C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(F)ccc1O2)c1ccc(-c2ccccc2)cc1 ZINC000019374116 556750588 /nfs/dbraw/zinc/75/05/88/556750588.db2.gz IBBIIRIHQGVBQY-JWQCQUIFSA-N 1 0 433.523 4.877 40 0 IJABRO O[C@@H](C[NH+]1CCC2(CC1)C[C@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)CCC2 ZINC000019376349 556752137 /nfs/dbraw/zinc/75/21/37/556752137.db2.gz IXOPVFKDFGNEIV-UIOOFZCWSA-N 1 0 429.560 4.713 40 0 IJABRO CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CC[N@H+](Cc2cccc(F)c2)C1 ZINC000019449540 556760370 /nfs/dbraw/zinc/76/03/70/556760370.db2.gz VJSOBMQWJDJEFB-MHZLTWQESA-N 1 0 431.555 4.847 40 0 IJABRO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@@H]1CCC[N@H+](Cc2cnc(N(C)C)nc2)C1 ZINC000019452109 556762936 /nfs/dbraw/zinc/76/29/36/556762936.db2.gz RVCNFROBSCVTCL-OAHLLOKOSA-N 1 0 448.493 4.601 40 0 IJABRO C[C@@H]1Cc2cc(C[NH+]3CCC([C@H](NC(=O)c4cccs4)c4ccccn4)CC3)ccc2O1 ZINC000019498179 556770525 /nfs/dbraw/zinc/77/05/25/556770525.db2.gz USYBJAWRWPWPSO-CJAUYULYSA-N 1 0 447.604 4.850 40 0 IJABRO CCOc1cc(C[N@@H+]2CC[C@@H](c3cc4nc(CC)cc(C(F)(F)F)n4n3)C2)ccc1OC ZINC000019522417 556779618 /nfs/dbraw/zinc/77/96/18/556779618.db2.gz QZKBBFPVPLEEMK-MRXNPFEDSA-N 1 0 448.489 4.707 40 0 IJABRO CCc1ncc(C[NH+]2CCC(c3cc4nc(C(C)(C)C)cc(C(F)(F)F)n4n3)CC2)cn1 ZINC000019523357 556780828 /nfs/dbraw/zinc/78/08/28/556780828.db2.gz STVGCHYCVGLHJZ-UHFFFAOYSA-N 1 0 446.521 4.778 40 0 IJABRO CCn1cc([C@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(Cl)ccc2O3)c2ccccc21 ZINC000019524764 556782080 /nfs/dbraw/zinc/78/20/80/556782080.db2.gz UCMXEHYGSBTWKO-XZOQPEGZSA-N 1 0 440.971 4.699 40 0 IJABRO CCn1cc([C@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)c2ccccc21 ZINC000019524760 556782127 /nfs/dbraw/zinc/78/21/27/556782127.db2.gz KEPPBOCTQJOAGO-LOSJGSFVSA-N 1 0 434.580 4.662 40 0 IJABRO CCOc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2ccc4ccccc4c2O3)cc1 ZINC000019532683 556792855 /nfs/dbraw/zinc/79/28/55/556792855.db2.gz SZQVTLMFASBLMX-RPBOFIJWSA-N 1 0 433.548 4.623 40 0 IJABRO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000001374107 556792988 /nfs/dbraw/zinc/79/29/88/556792988.db2.gz LQTVBMKBCRJYBJ-JOCHJYFZSA-N 1 0 436.604 4.864 40 0 IJABRO O=C(C[NH+]1CCC(n2cnc3cc(C(F)(F)F)ccc32)CC1)Nc1cccc(Cl)c1 ZINC000001380370 556796554 /nfs/dbraw/zinc/79/65/54/556796554.db2.gz SZRHJZOXVDDGHV-UHFFFAOYSA-N 1 0 436.865 4.984 40 0 IJABRO COc1ccc(CNC(=O)c2cc([C@H]3CCC[N@H+](Cc4ccccc4Cl)C3)no2)cc1 ZINC000019555842 556798959 /nfs/dbraw/zinc/79/89/59/556798959.db2.gz YVTDLRGLGRCYQL-IBGZPJMESA-N 1 0 439.943 4.646 40 0 IJABRO COc1ccc(CNC(=O)c2cc([C@@H]3CCC[N@H+](Cc4cccc(Cl)c4)C3)no2)cc1 ZINC000019555814 556799102 /nfs/dbraw/zinc/79/91/02/556799102.db2.gz DCTQVOFQLSFAGA-LJQANCHMSA-N 1 0 439.943 4.646 40 0 IJABRO Cc1cccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c1 ZINC000006442326 556835701 /nfs/dbraw/zinc/83/57/01/556835701.db2.gz SQOBTRPYTURJAD-UHFFFAOYSA-N 1 0 436.625 4.604 40 0 IJABRO O=C(N[C@H](c1ccccn1)[C@@H]1CCC[N@@H+](Cc2ccccc2C(F)(F)F)C1)C1CCC1 ZINC000072330591 556906747 /nfs/dbraw/zinc/90/67/47/556906747.db2.gz STTHLGGGRBVDEF-KNQAVFIVSA-N 1 0 431.502 4.970 40 0 IJABRO CC[C@H](C)n1[nH]c(=O)c2c1nc(C(F)(F)F)cc2C1CC[NH+](Cc2cccnc2)CC1 ZINC000072343118 556915076 /nfs/dbraw/zinc/91/50/76/556915076.db2.gz XOMVKXFXDAONEV-AWEZNQCLSA-N 1 0 433.478 4.901 40 0 IJABRO COc1cccc(C[NH+]2CCC(c3nnc([C@H]4CCCCN4C(=O)CC(C)C)o3)CC2)c1 ZINC000072344945 556916175 /nfs/dbraw/zinc/91/61/75/556916175.db2.gz HYZQOALLSCQCIR-JOCHJYFZSA-N 1 0 440.588 4.558 40 0 IJABRO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@H](c3nc(N)ncc3-c3ccc(Cl)cc3)C2)cc1 ZINC000072346168 556917427 /nfs/dbraw/zinc/91/74/27/556917427.db2.gz XKBLIBUTYZDCJE-IBGZPJMESA-N 1 0 435.959 4.717 40 0 IJABRO CC(=O)N1CCC([N@@H+]2CCC[C@@H](c3cccc(Cc4ccc(C(F)(F)F)cc4)n3)C2)CC1 ZINC000072350219 556920496 /nfs/dbraw/zinc/92/04/96/556920496.db2.gz BXRKVQXRNSEWKL-HXUWFJFHSA-N 1 0 445.529 4.882 40 0 IJABRO COCCNC(=O)c1sc2ccccc2c1[C@@H]1CC[N@H+](Cc2cn(C)c3ccccc23)C1 ZINC000072352291 556923613 /nfs/dbraw/zinc/92/36/13/556923613.db2.gz ZKQUTGFSZZOYFC-GOSISDBHSA-N 1 0 447.604 4.759 40 0 IJABRO CC(=O)N1CCC([N@@H+]2CCC[C@@H]2c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000072358198 556931790 /nfs/dbraw/zinc/93/17/90/556931790.db2.gz UZQONRZTLUXDFI-HSZRJFAPSA-N 1 0 431.502 4.839 40 0 IJABRO CC(=O)Nc1ccc(C[NH+]2CCC([C@@H]3CCCCN(CCc4ccccc4)C3=O)CC2)cc1 ZINC000072372033 556941618 /nfs/dbraw/zinc/94/16/18/556941618.db2.gz BGWWDXRHYWIBED-MHZLTWQESA-N 1 0 447.623 4.728 40 0 IJABRO Cc1oc2c(c1C(=O)N1CCC[C@H](c3cc(Nc4ncccn4)cc(C)[nH+]3)C1)CCCC2 ZINC000072374980 556949657 /nfs/dbraw/zinc/94/96/57/556949657.db2.gz XURZLGLUILVSBV-SFHVURJKSA-N 1 0 431.540 4.724 40 0 IJABRO COCc1ccc(C(=O)N2CCC[C@@H](c3cc(Nc4nc(C)cc(C)n4)cc(C)[nH+]3)C2)cc1 ZINC000072374973 556949682 /nfs/dbraw/zinc/94/96/82/556949682.db2.gz LYDHVYXPDYQMIW-JOCHJYFZSA-N 1 0 445.567 4.707 40 0 IJABRO Cc1cc(Nc2ncccc2C)cc([C@H]2CCCN(C(=O)c3n[nH]c4c3CCCCC4)C2)[nH+]1 ZINC000072374964 556949696 /nfs/dbraw/zinc/94/96/96/556949696.db2.gz WFXDWAHBCRFRME-IBGZPJMESA-N 1 0 444.583 4.849 40 0 IJABRO C[C@H]1Cc2cc(C[NH+]3CCC([C@@H](NC(=O)C(C)(C)C)c4nccs4)CC3)ccc2O1 ZINC000072394609 556966140 /nfs/dbraw/zinc/96/61/40/556966140.db2.gz IRPZFFYNTSWKPJ-HRAATJIYSA-N 1 0 427.614 4.582 40 0 IJABRO CC(C)c1ncc(-c2ccncc2)c([C@H]2CC[C@H](CNC(=O)[C@H](C)[NH+]3CCCC3)CC2)n1 ZINC000257268842 556990569 /nfs/dbraw/zinc/99/05/69/556990569.db2.gz MNLIKWHFIYKJCQ-ONTIZHBOSA-N 1 0 435.616 4.536 40 0 IJABRO O=C(Cc1cc(F)cc(F)c1)N1CCC[C@]2(CCC[N@H+]2Cc2cc(F)ccc2F)CC1 ZINC000585100410 557034013 /nfs/dbraw/zinc/03/40/13/557034013.db2.gz RGVFQYUHCKFYKK-DEOSSOPVSA-N 1 0 434.477 4.833 40 0 IJABRO CC(C)[N@@H+]1Cc2c(-c3ccccc3)ncn2[C@]2(CCCN(C(=O)c3cccc(F)c3)C2)C1 ZINC000585107113 557037771 /nfs/dbraw/zinc/03/77/71/557037771.db2.gz PPFUQULMNQBXOE-SANMLTNESA-N 1 0 432.543 4.545 40 0 IJABRO COc1ccc(C[NH+]2CCC3(CC2)C[C@H](CC(=O)NC2CCC2)c2ccccc2O3)cc1 ZINC000096053391 557166878 /nfs/dbraw/zinc/16/68/78/557166878.db2.gz BOZZERJYSNTJLY-NRFANRHFSA-N 1 0 434.580 4.655 40 0 IJABRO O=C1CCC[C@]2(C[N@@H+](Cc3ccccc3N3CCCCC3)C[C@H]2c2ccc(F)c(F)c2)N1 ZINC000585261700 557196361 /nfs/dbraw/zinc/19/63/61/557196361.db2.gz SJNYFFKWFRQQQH-HFZDXXHNSA-N 1 0 439.550 4.593 40 0 IJABRO CC(C)c1ccc(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000026781386 557248533 /nfs/dbraw/zinc/24/85/33/557248533.db2.gz GRXJTADCJJQQRC-HHHXNRCGSA-N 1 0 444.619 4.957 40 0 IJABRO CC(=O)N1Cc2ccccc2O[C@H](C2CC[NH+](Cc3ccc(OC(F)(F)F)cc3)CC2)C1 ZINC000057773773 557263371 /nfs/dbraw/zinc/26/33/71/557263371.db2.gz VFNLPSGPYHIUKZ-QHCPKHFHSA-N 1 0 448.485 4.607 40 0 IJABRO COc1ccccc1C[N@@H+]1CCC[C@](Cc2cc(-c3ccc(C)cc3)no2)(C(=O)N(C)C)C1 ZINC000057775186 557265075 /nfs/dbraw/zinc/26/50/75/557265075.db2.gz XYPSIBIADZQHQS-HHHXNRCGSA-N 1 0 447.579 4.572 40 0 IJABRO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013494590 557325600 /nfs/dbraw/zinc/32/56/00/557325600.db2.gz JMXIMEQSFRMPPE-JOCHJYFZSA-N 1 0 436.604 4.864 40 0 IJABRO CC(C)(C)OC(=O)N1CCN(c2ncccc2[C@@H]2CCCC[N@@H+]2Cc2ccccc2)CC1 ZINC000072216488 557342840 /nfs/dbraw/zinc/34/28/40/557342840.db2.gz UFYVVWLUODGGAV-QHCPKHFHSA-N 1 0 436.600 4.866 40 0 IJABRO Cc1cccc(-c2noc(CN(C)C(=O)[C@@H]3CCC[N@H+](Cc4ccccc4Cl)C3)n2)c1 ZINC000222596745 557358447 /nfs/dbraw/zinc/35/84/47/557358447.db2.gz BWFGYIJSJYMQRA-HXUWFJFHSA-N 1 0 438.959 4.569 40 0 IJABRO CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CC[NH+](Cc2cccnc2)CC1 ZINC000072345203 557377402 /nfs/dbraw/zinc/37/74/02/557377402.db2.gz XBLWIONSGSYPJW-UHFFFAOYSA-N 1 0 431.555 4.849 40 0 IJABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 ZINC000223283402 557455534 /nfs/dbraw/zinc/45/55/34/557455534.db2.gz YGCVEORDMDSQRL-RTWAWAEBSA-N 1 0 426.973 4.529 40 0 IJABRO CCOc1cc(C[NH2+]CCOC)cc(Br)c1OCc1ccccc1Cl ZINC000016688665 557475458 /nfs/dbraw/zinc/47/54/58/557475458.db2.gz WQMMWVRGTYNPTQ-UHFFFAOYSA-N 1 0 428.754 4.816 40 0 IJABRO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(Cc2ccc(Cl)cc2F)CC1 ZINC000224804897 557653366 /nfs/dbraw/zinc/65/33/66/557653366.db2.gz GBVVMMDOONELSG-UHFFFAOYSA-N 1 0 443.994 4.603 40 0 IJABRO CCn1c2ccc(NC(=O)c3ccc(C[N@@H+]4CCc5ccccc5C4)cc3)cc2sc1=O ZINC000225076576 557685484 /nfs/dbraw/zinc/68/54/84/557685484.db2.gz PSMFZIAROJNCEK-UHFFFAOYSA-N 1 0 443.572 4.894 40 0 IJABRO S=C(Nc1ccc(Nc2ccccc2)cc1)N1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000225210704 557700607 /nfs/dbraw/zinc/70/06/07/557700607.db2.gz WOSSHNBNGIMFDA-UHFFFAOYSA-N 1 0 428.605 4.912 40 0 IJABRO S=C(Nc1ccc(Oc2ccccc2)cc1)N1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000225210643 557700666 /nfs/dbraw/zinc/70/06/66/557700666.db2.gz QESFFDISWUBYJA-UHFFFAOYSA-N 1 0 429.589 4.961 40 0 IJABRO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)C1 ZINC000225561383 557742615 /nfs/dbraw/zinc/74/26/15/557742615.db2.gz OZEFQEROOFICNT-FGZHOGPDSA-N 1 0 436.596 4.730 40 0 IJABRO Cc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4CCC(C)CC4)cc3)CCOCC2)cc1 ZINC000225568988 557744103 /nfs/dbraw/zinc/74/41/03/557744103.db2.gz QRBQOQCYBNUTOG-UHFFFAOYSA-N 1 0 436.596 4.793 40 0 IJABRO O=C(Nc1ccc(OCC[NH+]2CCCCC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1 ZINC000225579629 557746324 /nfs/dbraw/zinc/74/63/24/557746324.db2.gz FUKDEEWBKWVLNX-UHFFFAOYSA-N 1 0 442.987 4.892 40 0 IJABRO CC[NH+](CC)CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1 ZINC000225579529 557746328 /nfs/dbraw/zinc/74/63/28/557746328.db2.gz FEFXBTPHVGZXQQ-UHFFFAOYSA-N 1 0 430.976 4.748 40 0 IJABRO CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CC[NH+](Cc4ccnc(C)n4)CC3)CO[C@H]21 ZINC000257206175 568667882 /nfs/dbraw/zinc/66/78/82/568667882.db2.gz BCENOTOJOGDSLX-JTHBVZDNSA-N 1 0 437.584 4.715 40 0 IJABRO c1ccc2ncc(C[C@H]3COCC[N@@H+](Cc4ccccc4OCc4cccnc4)C3)cc2c1 ZINC000257247780 568687255 /nfs/dbraw/zinc/68/72/55/568687255.db2.gz JALVGRXCLHCDBB-XMMPIXPASA-N 1 0 439.559 4.900 40 0 IJABRO COc1cc2c(cc1C[NH+]1CCC(c3ccc(-c4cccc(C(N)=O)c4)cn3)CC1)CCC2 ZINC000257267597 568696532 /nfs/dbraw/zinc/69/65/32/568696532.db2.gz MHZZYMQAAGCKDF-UHFFFAOYSA-N 1 0 441.575 4.724 40 0 IJABRO CN(C(=O)c1c[nH]nc1[C@@H]1CCC[N@H+](Cc2ccnc3ccccc23)C1)C1CCCCC1 ZINC000257295615 568709346 /nfs/dbraw/zinc/70/93/46/568709346.db2.gz QZEBGQFXRGOIOZ-HXUWFJFHSA-N 1 0 431.584 4.742 40 0 IJABRO CCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cc(C[NH+](C)C)ccc4OC)OCC[C@@]31C2 ZINC000257308886 568715118 /nfs/dbraw/zinc/71/51/18/568715118.db2.gz TYPMDLSHGLLHJT-MFLQQMQESA-N 1 0 428.617 4.556 40 0 IJABRO C[NH+]1CCC(Cc2ccccc2)(C(=O)N2CCC[C@@H](Cc3cccc4n[nH]cc43)CC2)CC1 ZINC000257312266 568716504 /nfs/dbraw/zinc/71/65/04/568716504.db2.gz UNCLZWOPLJLKQP-JOCHJYFZSA-N 1 0 444.623 4.689 40 0 IJABRO c1ccc(O[C@H]2CO[C@]3(C2)CCC[N@@H+](Cc2ccccc2OCc2ccccn2)C3)cc1 ZINC000257323997 568721878 /nfs/dbraw/zinc/72/18/78/568721878.db2.gz WMTBQRSMPAMSSX-VPUSJEBWSA-N 1 0 430.548 4.863 40 0 IJABRO O=C(c1cnc2cc(Cl)ccc2c1O)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@@H]21 ZINC000257198795 568921648 /nfs/dbraw/zinc/92/16/48/568921648.db2.gz IKNIRVYOYACPMV-VQDLLJBESA-N 1 0 437.971 4.629 40 0 IJABRO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000245228680 568978789 /nfs/dbraw/zinc/97/87/89/568978789.db2.gz CBPUGUZUVRCAPA-YJSIEXFISA-N 1 0 442.566 4.666 40 0 IJABRO Cc1ccc(Cl)cc1N1CCN(C(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC1 ZINC000009063416 569219892 /nfs/dbraw/zinc/21/98/92/569219892.db2.gz ADOJFSWZRJZGLG-UHFFFAOYSA-N 1 0 446.422 4.863 40 0 IJABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000010332016 569223398 /nfs/dbraw/zinc/22/33/98/569223398.db2.gz TVSFTAUBHGYDKC-UHFFFAOYSA-N 1 0 449.576 4.726 40 0 IJABRO CC(C)c1ccc(C[N@@H+]2CC[C@H](c3c4cccnc4sc3C(=O)N3CCOCC3)C2)cc1 ZINC000019702159 569231742 /nfs/dbraw/zinc/23/17/42/569231742.db2.gz DSRYVAIHGJFQFK-NRFANRHFSA-N 1 0 449.620 4.882 40 0 IJABRO C/C(=C\c1ccccc1)C[N@@H+]1CC[C@@H](c2c3cccnc3sc2C(=O)N2CCOCC2)C1 ZINC000019702142 569231849 /nfs/dbraw/zinc/23/18/49/569231849.db2.gz XIAAXDPECHWDHX-WEIUTZTHSA-N 1 0 447.604 4.662 40 0 IJABRO Cc1nc(C2CC[NH+](Cc3ccnc4ccccc34)CC2)ncc1C(=O)Nc1ccccc1 ZINC000019764212 569238327 /nfs/dbraw/zinc/23/83/27/569238327.db2.gz NRKDUSVHBHMKBF-UHFFFAOYSA-N 1 0 437.547 4.965 40 0 IJABRO CCOc1ccc(C[NH+]2CCC(Cc3ncncc3C(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000019756998 569328741 /nfs/dbraw/zinc/32/87/41/569328741.db2.gz VTRNPWZSWLRTEQ-UHFFFAOYSA-N 1 0 448.542 4.721 40 0 IJABRO Cc1ncc(C(=O)NCc2ccccc2)c([C@@H]2CCC[N@@H+]2Cc2cccc3cccnc32)n1 ZINC000019766677 569329235 /nfs/dbraw/zinc/32/92/35/569329235.db2.gz GHQUNXZARSNVRC-DEOSSOPVSA-N 1 0 437.547 4.600 40 0 IJABRO