smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOc1c(Cl)cc(Cl)cc1C[NH2+]CCc1ccc(S(N)(=O)=O)cc1 ZINC000020930204 558424170 /nfs/dbraw/zinc/42/41/70/558424170.db2.gz YHDVAROOIJKLQL-UHFFFAOYSA-N 1 0 417.358 3.762 10 0 HHAERO CCOc1cccc(C[NH2+]CCN2CCOCC2)c1OCc1ccc(Cl)cc1 ZINC000022937163 558527416 /nfs/dbraw/zinc/52/74/16/558527416.db2.gz OXKJUSYJQMPOJR-UHFFFAOYSA-N 1 0 404.938 3.740 10 0 HHAERO CCOc1cc(CNCCC[NH2+]CCO)cc(Cl)c1OCc1ccccc1F ZINC000013732946 558587310 /nfs/dbraw/zinc/58/73/10/558587310.db2.gz VKAQXWYYJIUMJV-UHFFFAOYSA-N 1 0 410.917 3.518 10 0 HHAERO CC(C)(C)OC(=O)N1CCC([NH+]2CCC(NC(=O)OCc3ccccc3)CC2)CC1 ZINC000669371049 569039201 /nfs/dbraw/zinc/03/92/01/569039201.db2.gz RYZOOKFINUWPSP-UHFFFAOYSA-N 1 0 417.550 3.777 10 0 HHAERO CC(C)c1nc2sc3c(c2c(N2CCN(CC[NH+](C)C)CC2)n1)CCCCC3 ZINC000035893006 569065053 /nfs/dbraw/zinc/06/50/53/569065053.db2.gz CBBVLCSVENXUKP-UHFFFAOYSA-N 1 0 401.624 3.767 10 0 HHAERO CC(C)OC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146096 569098622 /nfs/dbraw/zinc/09/86/22/569098622.db2.gz PKJDHATUHDGHHG-YADHBBJMSA-N 1 0 418.484 3.746 10 0 HHAERO CC(=O)N1CCc2cc(-c3ccc(C(=O)NCC[C@@H](C)[NH+]4CCCC4)cc3)ccc21 ZINC000065027017 569155940 /nfs/dbraw/zinc/15/59/40/569155940.db2.gz LOOBLBXOKGDQKI-GOSISDBHSA-N 1 0 405.542 3.867 10 0 HHAERO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)NC(=O)CS2 ZINC000003042915 569236201 /nfs/dbraw/zinc/23/62/01/569236201.db2.gz XJAMRYWPMDZWDT-UHFFFAOYSA-N 1 0 423.582 3.805 10 0 HHAERO O=C(CCc1ccccc1)Nc1ccc(N2CCC([NH2+]C[C@H]3CCCO3)CC2)cc1 ZINC000012573218 132364460 /nfs/dbraw/zinc/36/44/60/132364460.db2.gz HAMAQUVOWFQXOQ-XMMPIXPASA-N 1 0 407.558 3.995 10 0 HHAERO COc1cc(Cl)cc(C[NH2+]CCCN2CCOCC2)c1OCc1ccccc1 ZINC000020477829 558374554 /nfs/dbraw/zinc/37/45/54/558374554.db2.gz PZNQFYBPIFYINW-UHFFFAOYSA-N 1 0 404.938 3.740 10 0 HHAERO CCCCOCCC[NH2+]Cc1ccc(Oc2nnnn2-c2ccccc2)c(OC)c1 ZINC000013720188 558581383 /nfs/dbraw/zinc/58/13/83/558581383.db2.gz GVQJGBBBTQWUQK-UHFFFAOYSA-N 1 0 411.506 3.760 10 0 HHAERO C[C@H](CC(C)(C)O)[NH+]1CCC2(CC1)C(=O)N(Cc1ccc3ccccc3c1)C(=O)N2C ZINC000014531275 558656014 /nfs/dbraw/zinc/65/60/14/558656014.db2.gz NVTSFGGQBMTXSO-GOSISDBHSA-N 1 0 423.557 3.618 10 0 HHAERO CCc1nc(C)c(C[NH+]2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)[nH]1 ZINC000011936523 559268782 /nfs/dbraw/zinc/26/87/82/559268782.db2.gz WANCHVMCJDZVCY-UHFFFAOYSA-N 1 0 410.497 3.706 10 0 HHAERO CC(C)OC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)[N@@H+]2C ZINC000005760794 560202953 /nfs/dbraw/zinc/20/29/53/560202953.db2.gz ZAQLTGAFVMGUMB-HZMVEIRTSA-N 1 0 413.299 3.809 10 0 in-vitro HHAERO CC[C@@H](C)[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@@H](O)COc1ccc(OC)cc1 ZINC000104971815 560858702 /nfs/dbraw/zinc/85/87/02/560858702.db2.gz UQLCCVFNIWPERL-IEBWSBKVSA-N 1 0 403.519 3.753 10 0 HHAERO COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CCc2cnn(C)c2)c(F)c1 ZINC000020233347 523243496 /nfs/dbraw/zinc/24/34/96/523243496.db2.gz HEWNQDCIKFVQPP-UHFFFAOYSA-N 1 0 405.477 3.753 10 0 HHAERO COC(=O)Cn1cc(C[NH2+][C@@H]2CCCN(Cc3cccc(OC)c3)C2)c2ccccc21 ZINC000020203562 523399400 /nfs/dbraw/zinc/39/94/00/523399400.db2.gz YKPPNNOCCVXLPS-OAQYLSRUSA-N 1 0 421.541 3.577 10 0 HHAERO Cc1c2cc(CNC(=O)C[C@@H]3CN(C)CC[N@@H+]3C)ccc2[nH]c1-c1ccccc1F ZINC000043154235 525951082 /nfs/dbraw/zinc/95/10/82/525951082.db2.gz VZZIQFSVKOXMNT-GOSISDBHSA-N 1 0 408.521 3.535 10 0 HHAERO CC(C)[C@@H]1N(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@]12C[C@@H]([NH3+])[C@H](O)C2 ZINC000725243814 559072035 /nfs/dbraw/zinc/07/20/35/559072035.db2.gz IXYSIUUXNHQURL-AHCIIZGASA-N 1 0 406.526 3.744 10 0 HHAERO CC(C)OC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983696 560858927 /nfs/dbraw/zinc/85/89/27/560858927.db2.gz PKJDHATUHDGHHG-FGZHOGPDSA-N 1 0 418.484 3.746 10 0 HHAERO O=C(NC1CC1)c1cn(CC[C@H]2CCCC[N@H+]2Cc2ccccc2C(F)(F)F)nn1 ZINC000012455877 568753708 /nfs/dbraw/zinc/75/37/08/568753708.db2.gz FLDOVAQUPFADFO-QGZVFWFLSA-N 1 0 421.467 3.634 10 0 HHAERO Cc1oc(-c2cccc(Cl)c2)nc1C[NH+]1CCC(C(=O)NC[C@@H]2CCCO2)CC1 ZINC000004104176 568942985 /nfs/dbraw/zinc/94/29/85/568942985.db2.gz SPWNOFAZCJQRGT-IBGZPJMESA-N 1 0 417.937 3.811 10 0 HHAERO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000035460770 569038174 /nfs/dbraw/zinc/03/81/74/569038174.db2.gz BOIALFKIJBAZAU-SFHVURJKSA-N 1 0 424.545 3.572 10 0 HHAERO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000035460767 569038190 /nfs/dbraw/zinc/03/81/90/569038190.db2.gz BOIALFKIJBAZAU-GOSISDBHSA-N 1 0 424.545 3.572 10 0 HHAERO O=C(CCCN1c2ccccc2Sc2ncccc2C1=O)NCCC[NH+]1CCCC1 ZINC000006917471 569181250 /nfs/dbraw/zinc/18/12/50/569181250.db2.gz VIHDSRWMJUDURO-UHFFFAOYSA-N 1 0 424.570 3.575 10 0 HHAERO Cc1ccc(C)c(C[NH+]2CCC(CNC(=O)NCCc3ccc4c(c3)OCO4)CC2)c1 ZINC000013363960 569412147 /nfs/dbraw/zinc/41/21/47/569412147.db2.gz VDZGLIJCJMBDGW-UHFFFAOYSA-N 1 0 423.557 3.786 10 0 HHAERO Cc1ccc(-c2cc(C(=O)N3CCC[C@@H]([N@H+](C)CCc4ccccn4)C3)[nH]n2)s1 ZINC000011664631 558268268 /nfs/dbraw/zinc/26/82/68/558268268.db2.gz BHELGZQHEJFYLK-GOSISDBHSA-N 1 0 409.559 3.621 10 0 HHAERO Cc1ccccc1C[NH+]1CCC(CN(C[C@H]2CCCO2)C(=O)c2ccncc2)CC1 ZINC000011944976 558302008 /nfs/dbraw/zinc/30/20/08/558302008.db2.gz AIPMUGRTCPOSLQ-XMMPIXPASA-N 1 0 407.558 3.923 10 0 HHAERO Cc1cc2nc3sc(C(=O)NCCC[NH+]4CCCCCC4)cc(=O)n3c2cc1C ZINC000033009081 558828175 /nfs/dbraw/zinc/82/81/75/558828175.db2.gz DOROHKPJVIDGSB-UHFFFAOYSA-N 1 0 412.559 3.522 10 0 HHAERO CCOc1cc(C[NH2+]CCOCCO)cc(Br)c1OCc1ccccc1 ZINC000010435676 568416347 /nfs/dbraw/zinc/41/63/47/568416347.db2.gz SCXDFNNQYZUTLE-UHFFFAOYSA-N 1 0 424.335 3.525 10 0 HHAERO COc1cc2c(cc1OC)C[N@@H+]1CC[C@H](NC(=O)c3cc4ccccc4o3)C[C@@H]1C2 ZINC000002576159 568931571 /nfs/dbraw/zinc/93/15/71/568931571.db2.gz QTZLEYMNJDXQRD-OALUTQOASA-N 1 0 406.482 3.769 10 0 HHAERO COc1cc2c(cc1OC)C[N@@H+]1CC[C@@H](NC(=O)c3cc4ccccc4o3)C[C@H]1C2 ZINC000000597789 569032830 /nfs/dbraw/zinc/03/28/30/569032830.db2.gz QTZLEYMNJDXQRD-RTBURBONSA-N 1 0 406.482 3.769 10 0 HHAERO O=C(CCc1ccccc1)Nc1ccc(N2CCC([NH2+]C[C@@H]3CCCO3)CC2)cc1 ZINC000012573211 132364465 /nfs/dbraw/zinc/36/44/65/132364465.db2.gz HAMAQUVOWFQXOQ-DEOSSOPVSA-N 1 0 407.558 3.995 10 0 HHAERO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)c4cccc(OC)c4)ccc3n2)CC1 ZINC000020108602 535742690 /nfs/dbraw/zinc/74/26/90/535742690.db2.gz AJCFZDQVABFEFL-UHFFFAOYSA-N 1 0 404.514 3.946 10 0 HHAERO CCOc1cccc(CNCC[NH2+]CCO)c1OCc1ccc(Cl)cc1Cl ZINC000022937133 558527327 /nfs/dbraw/zinc/52/73/27/558527327.db2.gz BUDROUNAXKPXGL-UHFFFAOYSA-N 1 0 413.345 3.643 10 0 HHAERO COc1cc(C[NH2+]CCCOC(C)C)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013722174 558582466 /nfs/dbraw/zinc/58/24/66/558582466.db2.gz CAGQMDFDLRQDTB-UHFFFAOYSA-N 1 0 400.519 3.926 10 0 HHAERO CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(CC[NH2+]C2)Oc2cc(C(=O)OC(C)(C)C)ccc21 ZINC000725259773 559163627 /nfs/dbraw/zinc/16/36/27/559163627.db2.gz JASPFOBTBQGGDP-OPAMFIHVSA-N 1 0 404.507 3.722 10 0 HHAERO CC(C)(C)OC(=O)c1ccc2c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@H]2[NH3+] ZINC000725259996 559163972 /nfs/dbraw/zinc/16/39/72/559163972.db2.gz LQPOPPMJHPTBSZ-ZHRRBRCNSA-N 1 0 404.507 3.804 10 0 HHAERO CC(C)(C)OC(=O)c1ccc2c(c1)[C@H]([NH3+])C[C@@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725260820 559165729 /nfs/dbraw/zinc/16/57/29/559165729.db2.gz XEDIJVLAFJTELA-OPAMFIHVSA-N 1 0 404.507 3.804 10 0 HHAERO COc1cccc(C[NH2+]CCOCCO)c1OCc1ccc(Cl)cc1Cl ZINC000010435657 568416353 /nfs/dbraw/zinc/41/63/53/568416353.db2.gz SSBDJTPKSXJSJU-UHFFFAOYSA-N 1 0 400.302 3.680 10 0 HHAERO COc1ccc(/C=C2\Sc3ccc(C(=O)NCC[NH+]4CCCC4)cc3NC2=O)cc1 ZINC000033686280 523430955 /nfs/dbraw/zinc/43/09/55/523430955.db2.gz DNFDEEKAWODGRF-STZFKDTASA-N 1 0 423.538 3.606 10 0 HHAERO CCOc1cc(C[NH2+]CCCOC(C)C)ccc1Oc1nnnn1-c1ccccc1 ZINC000013722136 558582579 /nfs/dbraw/zinc/58/25/79/558582579.db2.gz QYJHSHZUZANYHH-UHFFFAOYSA-N 1 0 411.506 3.758 10 0 HHAERO O=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](c3cccn3-c3cccnc3)[N@@H+]3CCC[C@@]123 ZINC000014981158 558691601 /nfs/dbraw/zinc/69/16/01/558691601.db2.gz BQDYVKBBHIKWQO-NOOLENRPSA-N 1 0 424.548 3.778 10 0 HHAERO CC(C)[C@@H]1[NH2+]C[C@@]12C[C@@H](O)[C@H](NC(=O)OCC1c3ccccc3-c3ccccc31)C2 ZINC000725246251 559076001 /nfs/dbraw/zinc/07/60/01/559076001.db2.gz RZPKYFLHTJGXDO-AGDMDRQQSA-N 1 0 406.526 3.663 10 0 HHAERO CC(C)(C)OC(=O)N[C@H]1C[C@]2(CC[NH2+]C2)Oc2cc(C(=O)OC(C)(C)C)ccc21 ZINC000725259771 559163639 /nfs/dbraw/zinc/16/36/39/559163639.db2.gz JASPFOBTBQGGDP-AOMKIAJQSA-N 1 0 404.507 3.722 10 0 HHAERO Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@H](C)O)C(C)C)c1 ZINC000248025465 559259992 /nfs/dbraw/zinc/25/99/92/559259992.db2.gz NZFDXCJNOZNJFR-GHTZIAJQSA-N 1 0 416.587 3.653 10 0 HHAERO Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@@H](C)O)C(C)C)c1 ZINC000036309464 569129960 /nfs/dbraw/zinc/12/99/60/569129960.db2.gz NZFDXCJNOZNJFR-NQIIRXRSSA-N 1 0 416.587 3.653 10 0 HHAERO CC[C@@H](C)[N@@H+]1CCc2c(c(C(=O)NCc3ccccn3)nn2CCc2ccccc2)C1 ZINC000014733263 962563347 /nfs/dbraw/zinc/56/33/47/962563347.db2.gz OVYYARXZPMBPKT-LJQANCHMSA-N 1 0 417.557 3.607 10 0 HHAERO CCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2ccc(OC)c3ccccc23)CN1Cc1ccccc1 ZINC000020908990 963403526 /nfs/dbraw/zinc/40/35/26/963403526.db2.gz WYIHRSODQOWMRY-URXFXBBRSA-N 1 0 417.553 3.717 10 0 HHAERO Cc1ccc(C[NH2+][C@@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(CC(C)C)C2)s1 ZINC000023158359 963776447 /nfs/dbraw/zinc/77/64/47/963776447.db2.gz SVBIEOQVDQLWRP-KNQAVFIVSA-N 1 0 417.594 3.743 10 0 HHAERO C[C@H]1C[N@H+](CCC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)Cc2ccccc2O1 ZINC000039364935 966492192 /nfs/dbraw/zinc/49/21/92/966492192.db2.gz YBYYNOVPGPMZQP-ICSRJNTNSA-N 1 0 418.541 3.942 10 0 HHAERO COc1ccccc1CCN1C(=O)CC[C@@H]2C[N@H+](C3Cc4ccccc4C3)CC[C@@H]21 ZINC000012217358 558354335 /nfs/dbraw/zinc/35/43/35/558354335.db2.gz OJESSZXODPNXQQ-VWNXMTODSA-N 1 0 404.554 3.718 10 0 HHAERO CCOc1cc(CNCCC[NH2+]CCO)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013733233 558587657 /nfs/dbraw/zinc/58/76/57/558587657.db2.gz XDMOFGPNWZVMNG-UHFFFAOYSA-N 1 0 406.954 3.688 10 0 HHAERO CCOc1cccc(C[NH2+]CCCN2CCOCC2)c1OCc1ccccc1F ZINC000013736304 558588600 /nfs/dbraw/zinc/58/86/00/558588600.db2.gz DHXNDEPZNCGLIC-UHFFFAOYSA-N 1 0 402.510 3.615 10 0 HHAERO O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1 ZINC000013452450 558827276 /nfs/dbraw/zinc/82/72/76/558827276.db2.gz QPOLRENOYJQNEP-UHFFFAOYSA-N 1 0 406.505 3.974 10 0 HHAERO Cc1ccsc1C(=O)[C@H]1CCC[N@@H+](Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 ZINC000020211419 568594377 /nfs/dbraw/zinc/59/43/77/568594377.db2.gz VVMWDXCBMMIIKH-SFHVURJKSA-N 1 0 409.555 3.949 10 0 HHAERO CC[NH+]1CCN(CCCNC(=O)c2cc3c(s2)c2ccccc2nc3Cl)CC1 ZINC000020286139 568596980 /nfs/dbraw/zinc/59/69/80/568596980.db2.gz PFRLLHCUYFKAJE-UHFFFAOYSA-N 1 0 416.978 3.860 10 0 HHAERO O=C(c1ccoc1)N1CCC[C@@H](COc2ccc(C[NH+]3CCSCC3)cc2)C1 ZINC000299761105 568873417 /nfs/dbraw/zinc/87/34/17/568873417.db2.gz RHCVNJSQGNAUAT-LJQANCHMSA-N 1 0 400.544 3.760 10 0 HHAERO COc1ccccc1[C@@H](CC(=O)NCC[NH+]1CCCC1)c1cn(C)c2ccccc12 ZINC000006724770 569100773 /nfs/dbraw/zinc/10/07/73/569100773.db2.gz IUSKKUYODGMBPO-OAQYLSRUSA-N 1 0 405.542 3.921 10 0 HHAERO CC(C)NC(=O)[C@@H]1C[C@@H]([NH2+]Cc2ccc(F)c(F)c2)CN1Cc1ccc(Cl)cc1 ZINC000032578137 519714875 /nfs/dbraw/zinc/71/48/75/519714875.db2.gz MLNPKUWUFOLHMN-NQIIRXRSSA-N 1 0 421.919 3.876 10 0 HHAERO O=C(Nc1ccc(-n2cccn2)cc1)C1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000019788966 527147506 /nfs/dbraw/zinc/14/75/06/527147506.db2.gz QSDNBDLHIBLQIL-UHFFFAOYSA-N 1 0 402.498 3.658 10 0 HHAERO COc1cc(C[NH2+]CCN(C)C)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873894 558418340 /nfs/dbraw/zinc/41/83/40/558418340.db2.gz JRFQUOPRPOPVDJ-UHFFFAOYSA-N 1 0 407.352 3.996 10 0 HHAERO COc1ccc(CC[NH2+]Cc2cc(Br)cc(OC)c2OC)cc1OC ZINC000020933715 558424381 /nfs/dbraw/zinc/42/43/81/558424381.db2.gz DSQOVKBRJDQJJK-UHFFFAOYSA-N 1 0 410.308 3.816 10 0 HHAERO COc1cc(C[NH2+]C[C@H](O)c2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731447 558586771 /nfs/dbraw/zinc/58/67/71/558586771.db2.gz CGEAQXOTEJGROH-QFIPXVFZSA-N 1 0 420.509 3.844 10 0 HHAERO CC(C)(C)OC(=O)N[C@H]1C[C@]2(CC[NH2+]C2)Oc2cc(C(=O)OC(C)(C)C)c(F)cc21 ZINC000725259350 559163043 /nfs/dbraw/zinc/16/30/43/559163043.db2.gz FBQPLOYGQXWTEE-AOMKIAJQSA-N 1 0 422.497 3.861 10 0 HHAERO COc1cc(C[NH2+]CCOCCO)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000010436173 568416240 /nfs/dbraw/zinc/41/62/40/568416240.db2.gz IZWGETYTBIJIPO-UHFFFAOYSA-N 1 0 400.302 3.680 10 0 HHAERO COc1cc(C[NH2+]CCOCCO)ccc1OCc1ccc(Cl)cc1Cl ZINC000010435649 568416319 /nfs/dbraw/zinc/41/63/19/568416319.db2.gz DLMJNVAICFNXRO-UHFFFAOYSA-N 1 0 400.302 3.680 10 0 HHAERO CCn1cc(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)c(C)n1 ZINC000015074709 568749263 /nfs/dbraw/zinc/74/92/63/568749263.db2.gz UGPZXDSNQPTUMT-UHFFFAOYSA-N 1 0 406.534 3.806 10 0 HHAERO O=C(COc1ccccc1)Nc1ccc(N2CCC[N@H+](Cc3ccccc3)CC2)nc1 ZINC000034681986 571313579 /nfs/dbraw/zinc/31/35/79/571313579.db2.gz UYRWAVOYPNEHRA-UHFFFAOYSA-N 1 0 416.525 3.811 10 0 HHAERO Cc1ccc(COc2ccccc2C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000020873633 558418383 /nfs/dbraw/zinc/41/83/83/558418383.db2.gz CSUAMGKRCVYIJE-UHFFFAOYSA-N 1 0 410.539 3.554 10 0 HHAERO COc1cccc(N2C[C@@H]3C[C@@H](c4ccc5nsnc5c4)[N@@H+]4CCC[C@@]34C2=O)c1 ZINC000012719110 558456366 /nfs/dbraw/zinc/45/63/66/558456366.db2.gz YLSJXYKJYMFOOI-LVWPNOBMSA-N 1 0 406.511 3.642 10 0 HHAERO CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(CC[NH2+]C2)Oc2ccc(C(=O)OC(C)(C)C)cc21 ZINC000725258972 559162435 /nfs/dbraw/zinc/16/24/35/559162435.db2.gz BBCKPJMOWPBJDH-OPAMFIHVSA-N 1 0 404.507 3.722 10 0 HHAERO COc1cc(C[NH2+]CCOCCO)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000010435703 568416310 /nfs/dbraw/zinc/41/63/10/568416310.db2.gz QPJQYNWWBNAIHM-UHFFFAOYSA-N 1 0 400.302 3.680 10 0 HHAERO O=C(c1ccc2c(c1)CC(=O)N2Cc1ccccc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000096386230 568694061 /nfs/dbraw/zinc/69/40/61/568694061.db2.gz PLSBPYXRRIMBIO-UHFFFAOYSA-N 1 0 417.553 3.866 10 0 HHAERO O=C(NC1CC1)c1cn(CC[C@@H]2CCCC[N@H+]2Cc2ccccc2C(F)(F)F)nn1 ZINC000012455879 568753719 /nfs/dbraw/zinc/75/37/19/568753719.db2.gz FLDOVAQUPFADFO-KRWDZBQOSA-N 1 0 421.467 3.634 10 0 HHAERO COc1cc(OC)cc(-c2nc(-c3ccc4c(c3)ncn4CC[NH+]3CCCC3)no2)c1 ZINC000064761129 569091271 /nfs/dbraw/zinc/09/12/71/569091271.db2.gz OXXXOSOZYGIURC-UHFFFAOYSA-N 1 0 419.485 3.866 10 0 HHAERO Cc1ccc(COc2cccc(C[NH2+]CCc3ccc(S(N)(=O)=O)cc3)c2)cc1 ZINC000020874480 558418646 /nfs/dbraw/zinc/41/86/46/558418646.db2.gz PXUFSHHMCMAKSA-UHFFFAOYSA-N 1 0 410.539 3.554 10 0 HHAERO Cc1cc(Br)ccc1-c1ccc(C[NH2+]CCCSc2nnnn2C)o1 ZINC000020875987 558419102 /nfs/dbraw/zinc/41/91/02/558419102.db2.gz ATCZGTFFEGPYHV-UHFFFAOYSA-N 1 0 422.352 3.813 10 0 HHAERO Cc1ccc(-c2ccc(C[NH2+]CCc3ccc(S(N)(=O)=O)cc3)o2)cc1Cl ZINC000020876614 558419334 /nfs/dbraw/zinc/41/93/34/558419334.db2.gz VJTUWYZCSIFWQI-UHFFFAOYSA-N 1 0 404.919 3.888 10 0 HHAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)ccc1OCC(=O)NC(C)(C)C ZINC000013720495 558581707 /nfs/dbraw/zinc/58/17/07/558581707.db2.gz BPXRRMZXOPEXAJ-UHFFFAOYSA-N 1 0 400.519 3.677 10 0 HHAERO CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCC[N@H+](C[C@H](O)c2ccccc2)C1 ZINC000583623640 560776550 /nfs/dbraw/zinc/77/65/50/560776550.db2.gz FZUBTUAAHAMJTP-REWPJTCUSA-N 1 0 418.541 3.535 10 0 HHAERO COc1cc2c(cc1OC)C[N@@H+]1CC[C@@H](NC(=O)c3cc4ccccc4o3)C[C@@H]1C2 ZINC000000587411 569032878 /nfs/dbraw/zinc/03/28/78/569032878.db2.gz QTZLEYMNJDXQRD-MOPGFXCFSA-N 1 0 406.482 3.769 10 0 HHAERO O=C(OCc1ccccc1)[C@H]1C[NH+](C2CCCC2)C[C@@H]1C(=O)OCc1ccccc1 ZINC000575444773 569039375 /nfs/dbraw/zinc/03/93/75/569039375.db2.gz NJSFBZQCWZUHRO-GOTSBHOMSA-N 1 0 407.510 3.964 10 0 HHAERO CC(C)OC[C@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146396 569098794 /nfs/dbraw/zinc/09/87/94/569098794.db2.gz NRYWEGALZJQLJM-YADHBBJMSA-N 1 0 418.484 3.746 10 0 HHAERO CC(C)(C)OC(=O)c1ccc2c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@@H]2[NH3+] ZINC000725259990 559163989 /nfs/dbraw/zinc/16/39/89/559163989.db2.gz LQPOPPMJHPTBSZ-AOMKIAJQSA-N 1 0 404.507 3.804 10 0 HHAERO COCc1cc([C@@H]2C[C@H]3CN(c4cccc(OC)c4)C(=O)[C@]34CCC[N@H+]24)ccc1OC ZINC000014976290 568505846 /nfs/dbraw/zinc/50/58/46/568505846.db2.gz UMITYNODAYRZOE-JTJYXVOQSA-N 1 0 422.525 3.793 10 0 HHAERO Cc1ccsc1C(=O)[C@@H]1CCC[N@@H+](Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 ZINC000020211416 568594403 /nfs/dbraw/zinc/59/44/03/568594403.db2.gz VVMWDXCBMMIIKH-GOSISDBHSA-N 1 0 409.555 3.949 10 0 HHAERO COc1ccccc1[C@H](CC(=O)NCC[NH+]1CCCC1)c1cn(C)c2ccccc12 ZINC000006724769 569100769 /nfs/dbraw/zinc/10/07/69/569100769.db2.gz IUSKKUYODGMBPO-NRFANRHFSA-N 1 0 405.542 3.921 10 0 HHAERO CCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1Cl ZINC000010475424 558258148 /nfs/dbraw/zinc/25/81/48/558258148.db2.gz MUVTXMVKYGEDPE-UHFFFAOYSA-N 1 0 403.939 3.986 10 0 HHAERO CCOc1c(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Cl)cc1OC ZINC000010475406 558258234 /nfs/dbraw/zinc/25/82/34/558258234.db2.gz JUCKPYDXUCHDER-UHFFFAOYSA-N 1 0 419.938 3.605 10 0 HHAERO CC(C)OC[C@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983968 560858930 /nfs/dbraw/zinc/85/89/30/560858930.db2.gz NRYWEGALZJQLJM-FGZHOGPDSA-N 1 0 418.484 3.746 10 0 HHAERO CC(=O)N1CCc2cc(-c3ccc(C(=O)NCC[C@H](C)[NH+]4CCCC4)cc3)ccc21 ZINC000065027016 569155870 /nfs/dbraw/zinc/15/58/70/569155870.db2.gz LOOBLBXOKGDQKI-SFHVURJKSA-N 1 0 405.542 3.867 10 0 HHAERO C[C@@H]1C[N@H+](CCC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)Cc2ccccc2O1 ZINC000039364933 966492431 /nfs/dbraw/zinc/49/24/31/966492431.db2.gz YBYYNOVPGPMZQP-QUCCMNQESA-N 1 0 418.541 3.942 10 0 HHAERO C[C@H]1Oc2c(cccc2N2CC[NH+](CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O ZINC000011689014 132349097 /nfs/dbraw/zinc/34/90/97/132349097.db2.gz SDAMYSWGWHXMRT-MRXNPFEDSA-N 1 0 422.504 3.781 10 0 in-vivo HHAERO COc1cccc2c1CCC(=O)N2CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000000598353 536933719 /nfs/dbraw/zinc/93/37/19/536933719.db2.gz TZZGTNZBLPCBIS-UHFFFAOYSA-N 1 0 413.949 3.840 10 0 investigational HHAERO COCCNC(=O)[C@@H]1C[C@H](c2ccc(F)c(C)c2)C[N@H+](Cc2ccc(F)cc2)C1 ZINC000034716621 557430120 /nfs/dbraw/zinc/43/01/20/557430120.db2.gz SQWMDPAATFBRAD-VQTJNVASSA-N 1 0 402.485 3.642 10 0 HHAERO CC[NH+]1CCN(c2nc(-c3ccccc3)ncc2C(=O)Nc2ccc(OC)cc2)CC1 ZINC000034922064 557484090 /nfs/dbraw/zinc/48/40/90/557484090.db2.gz NAIQWOFLFWGFMM-UHFFFAOYSA-N 1 0 417.513 3.546 10 0 HHAERO c1ccc(-c2noc(CN3CCC[C@@H]([NH+]4CCN(c5ccccc5)CC4)C3)n2)cc1 ZINC000023373647 558553707 /nfs/dbraw/zinc/55/37/07/558553707.db2.gz PIVNOJWEISDHME-JOCHJYFZSA-N 1 0 403.530 3.523 10 0 HHAERO CC(C)(C)OC(=O)N[C@H]1C[C@@]2(CC[NH2+]C2)Oc2ccc(C(=O)OC(C)(C)C)cc21 ZINC000725258969 559162428 /nfs/dbraw/zinc/16/24/28/559162428.db2.gz BBCKPJMOWPBJDH-KSFYIVLOSA-N 1 0 404.507 3.722 10 0 HHAERO CC[NH+]1CCN([C@@H](c2ccccc2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000038545792 559257453 /nfs/dbraw/zinc/25/74/53/559257453.db2.gz ZVAZEZCRNFJFOS-VWLOTQADSA-N 1 0 417.553 3.638 10 0 HHAERO CC[NH+]1CCN([C@H](c2ccccc2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000038545793 559257462 /nfs/dbraw/zinc/25/74/62/559257462.db2.gz ZVAZEZCRNFJFOS-RUZDIDTESA-N 1 0 417.553 3.638 10 0 HHAERO OCCOCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000010435678 568416283 /nfs/dbraw/zinc/41/62/83/568416283.db2.gz FZEKBCSUBUKJQX-UHFFFAOYSA-N 1 0 414.727 3.780 10 0 HHAERO CC[C@@H](C)[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@H](O)COc1ccc(OC)cc1 ZINC000036095817 569090080 /nfs/dbraw/zinc/09/00/80/569090080.db2.gz UQLCCVFNIWPERL-MJGOQNOKSA-N 1 0 403.519 3.753 10 0 HHAERO COc1ccc(C[N@@H+](Cc2ccccc2)C[C@@H](O)COCc2ccco2)cc1OC ZINC000036095762 569090089 /nfs/dbraw/zinc/09/00/89/569090089.db2.gz DGCYMEZZAINVCA-OAQYLSRUSA-N 1 0 411.498 3.877 10 0 HHAERO CC[C@H](C)[C@@H]([NH2+]C[C@H](O)Cc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000036154979 571317322 /nfs/dbraw/zinc/31/73/22/571317322.db2.gz HERUNISOUDSBQU-RRMPHLOHSA-N 1 0 409.486 3.746 10 0 HHAERO CC(C)C[NH+]1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1 ZINC000014541182 962525164 /nfs/dbraw/zinc/52/51/64/962525164.db2.gz AXPJOTRJHVACNU-UHFFFAOYSA-N 1 0 420.557 3.579 10 0 HHAERO O=C(CCc1ccccc1)Nc1ccc(N2CCC([NH2+]C3CCOCC3)CC2)cc1 ZINC000011912542 132352179 /nfs/dbraw/zinc/35/21/79/132352179.db2.gz DCDQONLTOVHHJW-UHFFFAOYSA-N 1 0 407.558 3.995 10 0 HHAERO CNC(=O)[C@@H]1C[C@H]([NH2+]Cc2ccccc2)CN1CC(c1ccccc1)c1ccccc1 ZINC000032587133 524089138 /nfs/dbraw/zinc/08/91/38/524089138.db2.gz KGUXQKWBHIHZSO-AHWVRZQESA-N 1 0 413.565 3.797 10 0 HHAERO Cc1c(CNCC[NH2+]CCO)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000020477656 558374448 /nfs/dbraw/zinc/37/44/48/558374448.db2.gz ATMQRSPGIGPESJ-UHFFFAOYSA-N 1 0 406.357 3.976 10 0 HHAERO Cc1ccc(COc2ccc(Cl)cc2C[NH2+]CCSc2nnnn2C)cc1 ZINC000020875140 558418925 /nfs/dbraw/zinc/41/89/25/558418925.db2.gz MXZRDJJPYAUXPO-UHFFFAOYSA-N 1 0 403.939 3.633 10 0 HHAERO Cc1cc(-c2ccc(C[NH2+]CCCSc3nnnn3C)o2)ccc1Br ZINC000020875865 558419194 /nfs/dbraw/zinc/41/91/94/558419194.db2.gz QSPBIUHMQLUDDO-UHFFFAOYSA-N 1 0 422.352 3.813 10 0 HHAERO OCCOCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013730769 558586490 /nfs/dbraw/zinc/58/64/90/558586490.db2.gz KPSKEAQQKYCHSH-UHFFFAOYSA-N 1 0 419.113 3.570 10 0 HHAERO O=C(NCC[NH+]1CCCCCC1)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000065080025 558607395 /nfs/dbraw/zinc/60/73/95/558607395.db2.gz RPROXUFYOSSLNX-UHFFFAOYSA-N 1 0 424.545 3.574 10 0 HHAERO COc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2c1c1ccccc1n2C ZINC000077302690 559000945 /nfs/dbraw/zinc/00/09/45/559000945.db2.gz ZMWFMBMUJFZLJP-SFHVURJKSA-N 1 0 420.509 3.748 10 0 in-vitro HHAERO CC(C)(C)OC(=O)c1cc2c(cc1F)[C@H]([NH3+])C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725258856 559162259 /nfs/dbraw/zinc/16/22/59/559162259.db2.gz ABNZMCACJQKWJZ-ZHRRBRCNSA-N 1 0 422.497 3.943 10 0 HHAERO CC(C)(C)OC(=O)N[C@H]1C[C@@]2(CC[NH2+]C2)Oc2cc(C(=O)OC(C)(C)C)ccc21 ZINC000725259772 559163628 /nfs/dbraw/zinc/16/36/28/559163628.db2.gz JASPFOBTBQGGDP-KSFYIVLOSA-N 1 0 404.507 3.722 10 0 HHAERO CC1=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)C2(CC[NH+](C(C)C)CC2)OC1=O ZINC000020581621 520803661 /nfs/dbraw/zinc/80/36/61/520803661.db2.gz QQHAZTQGVVIJBB-UHFFFAOYSA-N 1 0 419.525 3.727 10 0 HHAERO COc1ccc(C2=CC[N@H+](CCCc3nc4c(OC)cccc4c(=O)[nH]3)CC2)cc1 ZINC000045817609 523874031 /nfs/dbraw/zinc/87/40/31/523874031.db2.gz SFBCZENXFMHWBS-UHFFFAOYSA-N 1 0 405.498 3.662 10 0 HHAERO COc1cccc2c(=O)[nH]c(-c3ccc(OC4CC[NH+](C5CCC5)CC4)cc3)nc12 ZINC000045817582 524199258 /nfs/dbraw/zinc/19/92/58/524199258.db2.gz CQXSJIMOLQKWBG-UHFFFAOYSA-N 1 0 405.498 3.994 10 0 HHAERO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cccnc1 ZINC000005866674 557678070 /nfs/dbraw/zinc/67/80/70/557678070.db2.gz SMCMHKUTPRYLSE-UHFFFAOYSA-N 1 0 400.592 3.699 10 0 HHAERO COc1cccc(C[N@@H+]2CCC[C@]3(CCN(C(=O)c4noc5c4CCCC5)C3)C2)c1 ZINC000011661847 558265628 /nfs/dbraw/zinc/26/56/28/558265628.db2.gz DNQOBGOGQMJTLG-DEOSSOPVSA-N 1 0 409.530 3.690 10 0 HHAERO CN(Cc1ccccn1)Cc1cc(Cl)ccc1OC[C@@H](O)C[NH+]1CCCCCC1 ZINC000011821104 558284311 /nfs/dbraw/zinc/28/43/11/558284311.db2.gz JBJPDQZTJPZHJP-QFIPXVFZSA-N 1 0 417.981 3.983 10 0 HHAERO CN(Cc1ccccn1)Cc1cc(Cl)ccc1OC[C@H](O)C[NH+]1CCCCCC1 ZINC000011821105 558284574 /nfs/dbraw/zinc/28/45/74/558284574.db2.gz JBJPDQZTJPZHJP-JOCHJYFZSA-N 1 0 417.981 3.983 10 0 HHAERO CCOc1cc(CNCCC[NH2+]CCO)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013732943 558587304 /nfs/dbraw/zinc/58/73/04/558587304.db2.gz FKTPJVNGCWTNLR-UHFFFAOYSA-N 1 0 410.917 3.518 10 0 HHAERO Cn1cc([C@H]2[C@H](C[NH2+]Cc3cc(F)cc4cccnc43)CC(=O)N2C(C)(C)C)cn1 ZINC000328608434 569419470 /nfs/dbraw/zinc/41/94/70/569419470.db2.gz YZZFWLYWOLGNGL-HTAPYJJXSA-N 1 0 409.509 3.585 10 0 HHAERO O=C1NC(=O)C(c2cn(CCC[NH+]3CCCC3)c3ccccc23)=C1Nc1ccccc1 ZINC000028387487 581099551 /nfs/dbraw/zinc/09/95/51/581099551.db2.gz VAZATWWLIUPHOC-UHFFFAOYSA-N 1 0 414.509 3.607 10 0 HHAERO CC(=O)NCC[NH2+]C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3)o2)C[C@H]1C(C)C ZINC000030882752 291247050 /nfs/dbraw/zinc/24/70/50/291247050.db2.gz VULZJRYMIAYXAB-FKBYEOEOSA-N 1 0 410.562 3.859 10 0 HHAERO CCCOc1ccc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1Cl ZINC000020925646 558423746 /nfs/dbraw/zinc/42/37/46/558423746.db2.gz UVTVCQMHEIZPLP-UHFFFAOYSA-N 1 0 403.939 3.986 10 0 HHAERO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](C4CCCC4)CC3)ccc2o1 ZINC000014993465 558695223 /nfs/dbraw/zinc/69/52/23/558695223.db2.gz WCQBNAPUBXLKFS-FQEVSTJZSA-N 1 0 412.530 3.568 10 0 HHAERO O=C(CN1CC[N@@H+]2CCC[C@H]2C12CCOCC2)Nc1ccc(Oc2ccccc2)cc1 ZINC000408516898 559212868 /nfs/dbraw/zinc/21/28/68/559212868.db2.gz UWDYEMLLMNEQOM-QHCPKHFHSA-N 1 0 421.541 3.747 10 0 HHAERO O=C(Nc1ccnn1C1CC[NH+](Cc2ccc3ccccc3n2)CC1)c1cccnc1 ZINC000012431585 568722347 /nfs/dbraw/zinc/72/23/47/568722347.db2.gz QZQRAIQQKJIJEA-UHFFFAOYSA-N 1 0 412.497 3.916 10 0 HHAERO O=C(c1ccoc1)N1CCC[C@H](COc2ccc(C[NH+]3CCSCC3)cc2)C1 ZINC000299761103 568873325 /nfs/dbraw/zinc/87/33/25/568873325.db2.gz RHCVNJSQGNAUAT-IBGZPJMESA-N 1 0 400.544 3.760 10 0 HHAERO CC[C@H](C)[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@@H](O)COc1ccc(OC)cc1 ZINC000169681695 569127737 /nfs/dbraw/zinc/12/77/37/569127737.db2.gz UQLCCVFNIWPERL-PKOBYXMFSA-N 1 0 403.519 3.753 10 0 HHAERO COc1ccccc1N1CCC(C[NH2+]C[C@H]2COc3ccc(Cl)cc3O2)CC1 ZINC000003828998 132268973 /nfs/dbraw/zinc/26/89/73/132268973.db2.gz QHLRKDSRGUZHSH-SFHVURJKSA-N 1 0 402.922 3.995 10 0 investigational HHAERO Cn1nnnc1SCCC[NH2+]Cc1ccc(OCc2ccccc2)c(Cl)c1 ZINC000010475442 558258176 /nfs/dbraw/zinc/25/81/76/558258176.db2.gz APTUPGHNUGAQNV-UHFFFAOYSA-N 1 0 403.939 3.715 10 0 HHAERO CCCOc1c(Br)cc(C[NH2+]CCCN2CCCC2=O)cc1OCC ZINC000020932667 558424309 /nfs/dbraw/zinc/42/43/09/558424309.db2.gz HIUBDFMAAZXVFA-UHFFFAOYSA-N 1 0 413.356 3.739 10 0 HHAERO COc1ccccc1OCC[NH2+]C[C@@H](O)COc1cccc2c1c1ccccc1n2C ZINC000077302686 559000969 /nfs/dbraw/zinc/00/09/69/559000969.db2.gz ZMWFMBMUJFZLJP-GOSISDBHSA-N 1 0 420.509 3.748 10 0 in-vitro HHAERO CC(C)[C@H]1N(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@]12C[C@@H]([NH3+])[C@H](O)C2 ZINC000725243816 559072018 /nfs/dbraw/zinc/07/20/18/559072018.db2.gz IXYSIUUXNHQURL-WBJOIXBTSA-N 1 0 406.526 3.744 10 0 HHAERO CC(C)[C@H]1[NH2+]C[C@]12C[C@@H](O)[C@H](NC(=O)OCC1c3ccccc3-c3ccccc31)C2 ZINC000725246262 559076003 /nfs/dbraw/zinc/07/60/03/559076003.db2.gz RZPKYFLHTJGXDO-WBJOIXBTSA-N 1 0 406.526 3.663 10 0 HHAERO COC(=O)c1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCC[N@H+]24)cc1 ZINC000011815208 559260328 /nfs/dbraw/zinc/26/03/28/559260328.db2.gz YWOIDTJRYDFLCK-HWBMXIPRSA-N 1 0 404.510 3.720 10 0 HHAERO CC(C)C[NH+]1CCN(C(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)CC1 ZINC000065153752 569187636 /nfs/dbraw/zinc/18/76/36/569187636.db2.gz QWZKGWWSXNCUAV-UHFFFAOYSA-N 1 0 401.514 3.619 10 0 HHAERO S=C(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2CN1CCc2ccccc21)Nc1ccccc1 ZINC000008623257 291260283 /nfs/dbraw/zinc/26/02/83/291260283.db2.gz IWUNHCQYRXSHDE-TUNNFDKTSA-N 1 0 406.599 3.746 10 0 HHAERO COCCNC(=O)[C@H]1C[C@@H](c2ccc(F)c(C)c2)C[N@H+](Cc2ccc(F)cc2)C1 ZINC000034716618 557430205 /nfs/dbraw/zinc/43/02/05/557430205.db2.gz SQWMDPAATFBRAD-UXHICEINSA-N 1 0 402.485 3.642 10 0 HHAERO COc1cccc(C[N@@H+]2CCC[C@@]3(CCN(C(=O)c4noc5c4CCCC5)C3)C2)c1 ZINC000011661848 558265634 /nfs/dbraw/zinc/26/56/34/558265634.db2.gz DNQOBGOGQMJTLG-XMMPIXPASA-N 1 0 409.530 3.690 10 0 HHAERO CCc1nccn1CCC(=O)N1CC[C@]2(C1)CCC[N@H+](CCCc1ccccc1)C2 ZINC000011936720 558300929 /nfs/dbraw/zinc/30/09/29/558300929.db2.gz OMSYCBGBGPYZNC-RUZDIDTESA-N 1 0 408.590 3.783 10 0 HHAERO COc1ccc(CC[N@H+](C)[C@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc1OC ZINC000012431712 558406149 /nfs/dbraw/zinc/40/61/49/558406149.db2.gz YNYYUONZLSZYLZ-SFHVURJKSA-N 1 0 415.534 3.594 10 0 HHAERO COc1c(Cl)cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1Cl ZINC000020928537 558423963 /nfs/dbraw/zinc/42/39/63/558423963.db2.gz BTDHHIPWNWRTGZ-UHFFFAOYSA-N 1 0 410.330 3.860 10 0 HHAERO O=C(CCC1CC[NH+](C2CSCCSC2)CC1)N1CCc2ccccc2C1 ZINC000012711145 558452413 /nfs/dbraw/zinc/45/24/13/558452413.db2.gz VMTQTKRSJYRTKB-UHFFFAOYSA-N 1 0 404.645 3.912 10 0 HHAERO CCCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH+](Cc1ccc(C(C)C)cc1)CC2 ZINC000072126540 558503031 /nfs/dbraw/zinc/50/30/31/558503031.db2.gz GRDNEBVMVHMXEV-FQEVSTJZSA-N 1 0 402.535 3.508 10 0 HHAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)ccc1OCC(=O)NC(C)(C)C ZINC000013721152 558581837 /nfs/dbraw/zinc/58/18/37/558581837.db2.gz YMNDWBAKWKXXJQ-UHFFFAOYSA-N 1 0 404.938 3.974 10 0 HHAERO CCOc1cccc(C[NH2+]CCCN2CCCC2=O)c1OCc1ccccc1F ZINC000013728099 558585438 /nfs/dbraw/zinc/58/54/38/558585438.db2.gz OMCXQDCJIXSGMH-UHFFFAOYSA-N 1 0 400.494 3.906 10 0 HHAERO CC(C)(C)OC(=O)c1cc(F)c2c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@@H]2[NH3+] ZINC000725260131 559164336 /nfs/dbraw/zinc/16/43/36/559164336.db2.gz NBSPBPVIFJPEAL-NYHFZMIOSA-N 1 0 422.497 3.943 10 0 HHAERO CC(=O)Nc1ccc([C@@H]2C[C@H]3CN(C4Cc5ccccc5C4)C(=O)[C@]34CCC[N@H+]24)s1 ZINC000011947135 559269074 /nfs/dbraw/zinc/26/90/74/559269074.db2.gz ZVTFIUAGDFBTFN-WXVUKLJWSA-N 1 0 421.566 3.612 10 0 HHAERO Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@H](C)O)C(C)C)c1 ZINC000105004301 560859539 /nfs/dbraw/zinc/85/95/39/560859539.db2.gz NZFDXCJNOZNJFR-RXVVDRJESA-N 1 0 416.587 3.653 10 0 HHAERO COCCNC(=O)c1cccc(OC2CC[NH+]([C@@H](C)Cc3ccccc3F)CC2)c1 ZINC000012297617 568463005 /nfs/dbraw/zinc/46/30/05/568463005.db2.gz ZRROQGBPSYSOHV-SFHVURJKSA-N 1 0 414.521 3.676 10 0 HHAERO COc1cc2c(cc1OC)C[N@@H+]1CC[C@H](NC(=O)c3cc4ccccc4o3)C[C@H]1C2 ZINC000003795292 569009754 /nfs/dbraw/zinc/00/97/54/569009754.db2.gz QTZLEYMNJDXQRD-RBUKOAKNSA-N 1 0 406.482 3.769 10 0 HHAERO C[N@H+](CCNC(=O)CC1CCN(C(=O)NC2CCCCC2)CC1)C1CCCCC1 ZINC000064847090 569108360 /nfs/dbraw/zinc/10/83/60/569108360.db2.gz UYLMASCAOFDILB-UHFFFAOYSA-N 1 0 406.615 3.512 10 0 HHAERO O=C(NCCC[NH+]1CCCCCC1)[C@@H]1CCCN(c2nccc3sccc32)C1 ZINC000033174368 571309106 /nfs/dbraw/zinc/30/91/06/571309106.db2.gz XKLSYHSDVSPAQJ-GOSISDBHSA-N 1 0 400.592 3.895 10 0 HHAERO CC[C@H](C)[C@@H]([NH2+]C[C@@H](O)Cc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000169679827 571315571 /nfs/dbraw/zinc/31/55/71/571315571.db2.gz HERUNISOUDSBQU-UQASEVPWSA-N 1 0 409.486 3.746 10 0 HHAERO COc1ccc(OC)c2nc(N3CCOCC3)c(C[NH2+]Cc3cccc(F)c3)cc12 ZINC000012219242 132356883 /nfs/dbraw/zinc/35/68/83/132356883.db2.gz JNKHXYKVDCLJLV-UHFFFAOYSA-N 1 0 411.477 3.518 10 0 HHAERO CN(C)S(=O)(=O)c1ccc2c(c1)N([C@@H]1C[NH+]3CCC1CC3)c1ccccc1S2 ZINC000004214243 536114764 /nfs/dbraw/zinc/11/47/64/536114764.db2.gz HTHHBTMNLHMBHQ-LJQANCHMSA-N 1 0 415.584 3.634 10 0 in-man HHAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]CCN2CCOCC2)cc1 ZINC000020874620 558418620 /nfs/dbraw/zinc/41/86/20/558418620.db2.gz IGIWBTJXZSYYEZ-UHFFFAOYSA-N 1 0 419.363 3.758 10 0 HHAERO O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1C1Cc2ccccc2C1 ZINC000015004951 558698766 /nfs/dbraw/zinc/69/87/66/558698766.db2.gz FOLMCVDBOBSELU-KNQAVFIVSA-N 1 0 418.566 3.544 10 0 HHAERO COCC(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2cc(OC)ccc2OC)CC1 ZINC000034682971 571313605 /nfs/dbraw/zinc/31/36/05/571313605.db2.gz HXBDCMPVCZCAJR-UHFFFAOYSA-N 1 0 412.530 3.656 10 0 HHAERO Cc1cccc(N2CC[NH+](CCCN3CCN(c4ccc(Cl)cc4)CC3)CC2)c1 ZINC000001664024 132247359 /nfs/dbraw/zinc/24/73/59/132247359.db2.gz SEWDRIZLGRHSGK-UHFFFAOYSA-N 1 0 413.009 3.983 10 0 HHAERO Cc1c2cc(CNC(=O)C[C@H]3CN(C)CC[N@@H+]3C)ccc2[nH]c1-c1ccccc1F ZINC000023375519 558554822 /nfs/dbraw/zinc/55/48/22/558554822.db2.gz VZZIQFSVKOXMNT-SFHVURJKSA-N 1 0 408.521 3.535 10 0 HHAERO COc1cc(C[NH2+]C[C@@H](O)c2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731443 558586723 /nfs/dbraw/zinc/58/67/23/558586723.db2.gz CGEAQXOTEJGROH-JOCHJYFZSA-N 1 0 420.509 3.844 10 0 HHAERO COc1cc(CNCCC[NH2+]CCO)cc(Cl)c1OCc1ccccc1Cl ZINC000013732956 558587286 /nfs/dbraw/zinc/58/72/86/558587286.db2.gz BUBROLVRPRKUIU-UHFFFAOYSA-N 1 0 413.345 3.643 10 0 HHAERO CCN1C(=O)N(CCc2ccccc2)C2(CC[NH+](CCc3ccccc3)CC2)C1=O ZINC000014531306 558656018 /nfs/dbraw/zinc/65/60/18/558656018.db2.gz AFWGAZYZJNJMCY-UHFFFAOYSA-N 1 0 405.542 3.591 10 0 HHAERO CC(C)[C@H]1N(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@]12C[C@@H]([NH3+])[C@H](O)C2 ZINC000725243815 559072016 /nfs/dbraw/zinc/07/20/16/559072016.db2.gz IXYSIUUXNHQURL-VWBWNGLSSA-N 1 0 406.526 3.744 10 0 HHAERO CC(C)[C@@H]1N(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@]12C[C@@H]([NH3+])[C@H](O)C2 ZINC000725243813 559072036 /nfs/dbraw/zinc/07/20/36/559072036.db2.gz IXYSIUUXNHQURL-AGDMDRQQSA-N 1 0 406.526 3.744 10 0 HHAERO CC(C)(C)OC(=O)N[C@H]1C[C@@]2(CC[NH2+]C2)Oc2cc(C(=O)OC(C)(C)C)cc(F)c21 ZINC000725259924 559163834 /nfs/dbraw/zinc/16/38/34/559163834.db2.gz KPXHCLYZDIMPLG-OYHNWAKOSA-N 1 0 422.497 3.861 10 0 HHAERO CC(C)(C)OC(=O)c1ccc2c(c1)[C@@H]([NH3+])C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725260817 559165757 /nfs/dbraw/zinc/16/57/57/559165757.db2.gz XEDIJVLAFJTELA-AOMKIAJQSA-N 1 0 404.507 3.804 10 0 HHAERO CCOC(=O)c1nn(C)c2c1CN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 ZINC000014535307 559167655 /nfs/dbraw/zinc/16/76/55/559167655.db2.gz SDVKTUNRLQNPIC-UHFFFAOYSA-N 1 0 404.514 3.923 10 0 HHAERO OCCOCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000010435681 568416307 /nfs/dbraw/zinc/41/63/07/568416307.db2.gz JIPYQGDUFBMUAY-UHFFFAOYSA-N 1 0 414.727 3.780 10 0 HHAERO OCCOCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000010436402 568416326 /nfs/dbraw/zinc/41/63/26/568416326.db2.gz ZVNFXGKHLFETOT-UHFFFAOYSA-N 1 0 414.727 3.780 10 0 HHAERO c1cc(C[NH2+]C2CCCC2)n(-c2nnc(N3CCN(c4ccccc4)CC3)s2)c1 ZINC000020942758 568652856 /nfs/dbraw/zinc/65/28/56/568652856.db2.gz VWOSWEUXGXBKPE-UHFFFAOYSA-N 1 0 408.575 3.688 10 0 HHAERO CC[C@@H](C)[N@H+](CCNC(=O)Cn1ncc2c1-c1cc(C)ccc1CC2)Cc1ccco1 ZINC000006724391 569041483 /nfs/dbraw/zinc/04/14/83/569041483.db2.gz VODIDTFIIWNURP-LJQANCHMSA-N 1 0 420.557 3.967 10 0 HHAERO CCCOc1c(Cl)cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc1Cl ZINC000020926411 558423710 /nfs/dbraw/zinc/42/37/10/558423710.db2.gz XJDMOMMTEAJCJB-UHFFFAOYSA-N 1 0 417.358 3.762 10 0 HHAERO C[C@@H](CC(C)(C)O)[NH+]1CCC2(CC1)C(=O)N(Cc1ccc3ccccc3c1)C(=O)N2C ZINC000014531274 558656051 /nfs/dbraw/zinc/65/60/51/558656051.db2.gz NVTSFGGQBMTXSO-SFHVURJKSA-N 1 0 423.557 3.618 10 0 HHAERO Cc1cc2nc3sc(C(=O)NCCC[N@H+]4CCCC[C@@H]4C)cc(=O)n3c2cc1C ZINC000033009085 558828374 /nfs/dbraw/zinc/82/83/74/558828374.db2.gz CWCFBOBUSDLBNI-INIZCTEOSA-N 1 0 412.559 3.520 10 0 HHAERO CC(C)(C)OC(=O)N[C@@H]1C[C@]2(CC[NH2+]C2)Oc2cc(C(=O)OC(C)(C)C)cc(F)c21 ZINC000725259926 559163844 /nfs/dbraw/zinc/16/38/44/559163844.db2.gz KPXHCLYZDIMPLG-QRQCRPRQSA-N 1 0 422.497 3.861 10 0 HHAERO CCC(=O)N(c1ccccc1)[C@@]1(C(=O)OC)CC[N@H+](CCc2ccccc2)C[C@H]1C ZINC000004216763 568879132 /nfs/dbraw/zinc/87/91/32/568879132.db2.gz IMYHGORQCPYVBZ-NLFFAJNJSA-N 1 0 408.542 3.926 10 0 in-man HHAERO COc1ccc(C[N@@H+]2CC[C@H]3CC(=O)N(Cc4ccc5c(c4)OCO5)CC[C@H]3C2)cc1 ZINC000015673151 291255012 /nfs/dbraw/zinc/25/50/12/291255012.db2.gz XDKBPCQXMZFFFN-SFTDATJTSA-N 1 0 422.525 3.685 10 0 biogenic HHAERO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)NCc4ccco4)ccc3n2)CC1 ZINC000020153540 521696887 /nfs/dbraw/zinc/69/68/87/521696887.db2.gz GTBDKKJYCQULSU-UHFFFAOYSA-N 1 0 409.559 3.765 10 0 HHAERO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1csc(NC(=O)c2c(F)cccc2F)n1 ZINC000040356060 524104303 /nfs/dbraw/zinc/10/43/03/524104303.db2.gz XJIRTIJAIHBVCK-CYBMUJFWSA-N 1 0 422.501 3.668 10 0 HHAERO CC(=O)c1ccc(NC(=O)C2=C(C)C(=O)OC23CC[NH+](Cc2ccccc2)CC3)cc1 ZINC000065314765 558259598 /nfs/dbraw/zinc/25/95/98/558259598.db2.gz WAWXJNPKOOZKSM-UHFFFAOYSA-N 1 0 418.493 3.736 10 0 HHAERO CC(C)[NH+]1CCC(C(=O)N2CC[C@@]3(C2)CCCN(Cc2cccc(F)c2F)C3)CC1 ZINC000012028339 558310625 /nfs/dbraw/zinc/31/06/25/558310625.db2.gz GEKADXBBAJOYNK-DEOSSOPVSA-N 1 0 419.560 3.900 10 0 HHAERO CC(C)(C)OC(=O)N[C@@H]1C[C@]2(CC[NH2+]C2)Oc2ccc(C(=O)OC(C)(C)C)cc21 ZINC000725258974 559162437 /nfs/dbraw/zinc/16/24/37/559162437.db2.gz BBCKPJMOWPBJDH-ZHRRBRCNSA-N 1 0 404.507 3.722 10 0 HHAERO CC(C)(C)OC(=O)c1ccc2c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@@H]2[NH3+] ZINC000725259992 559164011 /nfs/dbraw/zinc/16/40/11/559164011.db2.gz LQPOPPMJHPTBSZ-KSFYIVLOSA-N 1 0 404.507 3.804 10 0 HHAERO CC(C)(C)OC(=O)c1cc(F)c2c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@H]2[NH3+] ZINC000725260130 559164327 /nfs/dbraw/zinc/16/43/27/559164327.db2.gz NBSPBPVIFJPEAL-IVZQSRNASA-N 1 0 422.497 3.943 10 0 HHAERO CC(C)OC[C@@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983971 560858961 /nfs/dbraw/zinc/85/89/61/560858961.db2.gz NRYWEGALZJQLJM-FCHUYYIVSA-N 1 0 418.484 3.746 10 0 HHAERO CCC[C@H](O)C[NH+]1CCN(c2nc(C)nc(C)c2Cc2ccc(Cl)cc2)CC1 ZINC000036340262 569141462 /nfs/dbraw/zinc/14/14/62/569141462.db2.gz WRHLFEKLMSWGJE-FQEVSTJZSA-N 1 0 402.970 3.621 10 0 HHAERO O=C(NCC[NH+]1CCCC1)c1cn2cc(-c3cccc(C(F)(F)F)c3)ccc2n1 ZINC000034831022 571313677 /nfs/dbraw/zinc/31/36/77/571313677.db2.gz WDVITRKVWMMCBE-UHFFFAOYSA-N 1 0 402.420 3.846 10 0 HHAERO CCN(CC[NH+](C)C)C(=O)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2 ZINC000021915328 571315286 /nfs/dbraw/zinc/31/52/86/571315286.db2.gz MHPXNHFDDAYPQW-UHFFFAOYSA-N 1 0 408.546 3.547 10 0 HHAERO COCCNC(=O)[C@@H]1C[C@@H](c2ccc(F)c(C)c2)C[N@H+](Cc2ccc(F)cc2)C1 ZINC000034716620 557430185 /nfs/dbraw/zinc/43/01/85/557430185.db2.gz SQWMDPAATFBRAD-WOJBJXKFSA-N 1 0 402.485 3.642 10 0 HHAERO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCc2cccs2)CC1 ZINC000003620792 557494953 /nfs/dbraw/zinc/49/49/53/557494953.db2.gz JBZRLYJWUZOCQL-UHFFFAOYSA-N 1 0 400.544 3.741 10 0 in-vitro HHAERO COc1cccc(CNCCC[NH2+]CCO)c1OCc1ccc(Cl)cc1Cl ZINC000013732812 558587297 /nfs/dbraw/zinc/58/72/97/558587297.db2.gz WFCSKXWZPAKFCX-UHFFFAOYSA-N 1 0 413.345 3.643 10 0 HHAERO CC(C)(C)OC(=O)N[C@H]1C[C@]2(CC[NH2+]C2)Oc2ccc(C(=O)OC(C)(C)C)cc21 ZINC000725258957 559162280 /nfs/dbraw/zinc/16/22/80/559162280.db2.gz BBCKPJMOWPBJDH-AOMKIAJQSA-N 1 0 404.507 3.722 10 0 HHAERO CC(C)(C)OC(=O)N[C@H]1C[C@]2(CC[NH2+]C2)Oc2cc(C(=O)OC(C)(C)C)cc(F)c21 ZINC000725259922 559163856 /nfs/dbraw/zinc/16/38/56/559163856.db2.gz KPXHCLYZDIMPLG-NYHFZMIOSA-N 1 0 422.497 3.861 10 0 HHAERO Cn1cc([C@H]2[C@H](C[NH2+]Cc3cccc(-c4cccnc4)c3)CC(=O)N2C(C)(C)C)cn1 ZINC000328606738 568694339 /nfs/dbraw/zinc/69/43/39/568694339.db2.gz SRZVUQUAJCARND-XUZZJYLKSA-N 1 0 417.557 3.960 10 0 HHAERO COC(=O)c1ccccc1-c1ccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3C(N)=O)C2)o1 ZINC000328602514 569416420 /nfs/dbraw/zinc/41/64/20/569416420.db2.gz BWPHRCXJHZVDQE-AWEZNQCLSA-N 1 0 408.458 3.719 10 0 HHAERO COc1ccccc1N1C[C@@H]2C[C@@H](c3cccc(-n4cccn4)c3)[N@@H+]3CCC[C@@]23C1=O ZINC000014980013 962617547 /nfs/dbraw/zinc/61/75/47/962617547.db2.gz RDWOPORVVZFHCH-JTJYXVOQSA-N 1 0 414.509 3.823 10 0 HHAERO Cc1cc(N2CCN(c3nncc(-c4cccc(C(F)(F)F)c4)n3)CC2)cc(C)[nH+]1 ZINC000020586841 525083726 /nfs/dbraw/zinc/08/37/26/525083726.db2.gz COWCWWHBMZSPDT-UHFFFAOYSA-N 1 0 414.435 3.896 10 0 HHAERO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1csc(NC(=O)c2c(F)cccc2F)n1 ZINC000040356061 526249395 /nfs/dbraw/zinc/24/93/95/526249395.db2.gz XJIRTIJAIHBVCK-ZDUSSCGKSA-N 1 0 422.501 3.668 10 0 HHAERO CC(C)[NH+]1CCC(C(=O)N2CC[C@]3(C2)CCCN(Cc2cccc(F)c2F)C3)CC1 ZINC000012028337 558310739 /nfs/dbraw/zinc/31/07/39/558310739.db2.gz GEKADXBBAJOYNK-XMMPIXPASA-N 1 0 419.560 3.900 10 0 HHAERO COc1ccc2c(CN(Cc3ccccc3OC)C3CC[NH+](C)CC3)cc(=O)oc2c1 ZINC000020352984 558356855 /nfs/dbraw/zinc/35/68/55/558356855.db2.gz AUENUDVNOOKZQU-UHFFFAOYSA-N 1 0 422.525 3.907 10 0 HHAERO COc1cc(C(=O)N(C)[C@@H]2CCC[N@@H+](C3Cc4ccccc4C3)C2)c2ccccc2n1 ZINC000012300478 558370392 /nfs/dbraw/zinc/37/03/92/558370392.db2.gz DKORMEMWJBLSPQ-HXUWFJFHSA-N 1 0 415.537 3.947 10 0 HHAERO CCOc1cccc(C[NH2+]CCN2CCOCC2)c1OCc1ccccc1Cl ZINC000022937101 558527521 /nfs/dbraw/zinc/52/75/21/558527521.db2.gz PRYHPMFQJYLEBQ-UHFFFAOYSA-N 1 0 404.938 3.740 10 0 HHAERO COc1cc(CNCCC[NH2+]CCO)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013732952 558587319 /nfs/dbraw/zinc/58/73/19/558587319.db2.gz NBBYOLLAOSHSOG-UHFFFAOYSA-N 1 0 413.345 3.643 10 0 HHAERO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](C4CCCC4)CC3)ccc2o1 ZINC000014993467 558695305 /nfs/dbraw/zinc/69/53/05/558695305.db2.gz WCQBNAPUBXLKFS-HXUWFJFHSA-N 1 0 412.530 3.568 10 0 HHAERO CC(C)(C)OC(=O)N[C@H]1C[C@@]2(CC[NH2+]C2)Oc2cc(C(=O)OC(C)(C)C)c(F)cc21 ZINC000725259352 559163094 /nfs/dbraw/zinc/16/30/94/559163094.db2.gz FBQPLOYGQXWTEE-KSFYIVLOSA-N 1 0 422.497 3.861 10 0 HHAERO CC(C)OC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983700 560858945 /nfs/dbraw/zinc/85/89/45/560858945.db2.gz PKJDHATUHDGHHG-FCHUYYIVSA-N 1 0 418.484 3.746 10 0 HHAERO O=C(NCc1ccccc1Cl)c1ccc(C[N@@H+]2CCc3ccccc3C2)[nH]c1=O ZINC000014983698 568696714 /nfs/dbraw/zinc/69/67/14/568696714.db2.gz UAADKSROWSEJJV-UHFFFAOYSA-N 1 0 407.901 3.517 10 0 HHAERO O=C(CCC1CC[NH+](Cc2ccc3nonc3c2)CC1)N1CCc2ccccc2C1 ZINC000015063557 568749100 /nfs/dbraw/zinc/74/91/00/568749100.db2.gz GMVFEWNUTRCXGT-UHFFFAOYSA-N 1 0 404.514 3.800 10 0 HHAERO CC(C)OC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146098 569098662 /nfs/dbraw/zinc/09/86/62/569098662.db2.gz PKJDHATUHDGHHG-VXKWHMMOSA-N 1 0 418.484 3.746 10 0 HHAERO CCOC(=O)c1[nH]c(C)c(C(=O)NCC2CC[NH+](Cc3cccc(C)c3)CC2)c1C ZINC000006800485 569126899 /nfs/dbraw/zinc/12/68/99/569126899.db2.gz DQQCHPFGFWREKZ-UHFFFAOYSA-N 1 0 411.546 3.759 10 0 HHAERO Cn1c2ncccc2nc1-c1cccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)c1 ZINC000065172657 569189826 /nfs/dbraw/zinc/18/98/26/569189826.db2.gz LWBSGUBQWJFUTQ-UHFFFAOYSA-N 1 0 403.530 3.726 10 0 HHAERO COCCN1C(=O)C[C@@H](C[NH2+]CC(C)(C)c2ccccc2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328604013 569417157 /nfs/dbraw/zinc/41/71/57/569417157.db2.gz ICMIGBPAYZJIGT-WMZHIEFXSA-N 1 0 412.578 3.567 10 0 HHAERO Cn1cc([C@H]2[C@H](C[NH2+]Cc3ccccc3OCC3CC3)CC(=O)N2C(C)(C)C)cn1 ZINC000328606793 569418532 /nfs/dbraw/zinc/41/85/32/569418532.db2.gz TVNXVEBBCXEZNZ-WMZHIEFXSA-N 1 0 410.562 3.687 10 0 HHAERO Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]Cc1ccc(Cl)s1)C2 ZINC000014744178 962566226 /nfs/dbraw/zinc/56/62/26/962566226.db2.gz VSLOJYRHNCMANC-AWEZNQCLSA-N 1 0 406.983 3.798 10 0 HHAERO Cc1ccc(-c2cc(C(=O)N3CCC[C@H]([N@H+](C)CCc4ccccn4)C3)[nH]n2)s1 ZINC000011664630 558268322 /nfs/dbraw/zinc/26/83/22/558268322.db2.gz BHELGZQHEJFYLK-SFHVURJKSA-N 1 0 409.559 3.621 10 0 HHAERO CCc1nccn1CCC(=O)N1CC[C@@]2(C1)CCC[N@H+](CCCc1ccccc1)C2 ZINC000011936721 558300905 /nfs/dbraw/zinc/30/09/05/558300905.db2.gz OMSYCBGBGPYZNC-VWLOTQADSA-N 1 0 408.590 3.783 10 0 HHAERO CC(C)[C@@H]1[NH2+]C[C@]12C[C@@H](O)[C@H](NC(=O)OCC1c3ccccc3-c3ccccc31)C2 ZINC000725246256 559075987 /nfs/dbraw/zinc/07/59/87/559075987.db2.gz RZPKYFLHTJGXDO-AHCIIZGASA-N 1 0 406.526 3.663 10 0 HHAERO CC(C)(C)OC(=O)c1cc(F)c2c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@@H]2[NH3+] ZINC000725260132 559164077 /nfs/dbraw/zinc/16/40/77/559164077.db2.gz NBSPBPVIFJPEAL-OYHNWAKOSA-N 1 0 422.497 3.943 10 0 HHAERO COc1cccc(N2C[C@@H]3C[C@@H](c4ccc(NC(C)=O)s4)[N@@H+]4CCC[C@@]34C2=O)c1 ZINC000012226054 560894216 /nfs/dbraw/zinc/89/42/16/560894216.db2.gz UNLJYCFWMXQJOK-VPKVUBIPSA-N 1 0 411.527 3.658 10 0 HHAERO COC(=O)Cn1cc(C[NH2+][C@H]2CCCc3c2cnn3-c2ccccn2)c2ccccc21 ZINC000012308536 568464854 /nfs/dbraw/zinc/46/48/54/568464854.db2.gz FMKFMRFALLTXPD-FQEVSTJZSA-N 1 0 415.497 3.562 10 0 HHAERO CC[C@H](C)[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@H](O)COc1ccc(OC)cc1 ZINC000036095818 569090049 /nfs/dbraw/zinc/09/00/49/569090049.db2.gz UQLCCVFNIWPERL-HKUYNNGSSA-N 1 0 403.519 3.753 10 0 HHAERO COC(=O)c1ccccc1-c1ccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3C(N)=O)C2)o1 ZINC000328602515 569416573 /nfs/dbraw/zinc/41/65/73/569416573.db2.gz BWPHRCXJHZVDQE-CQSZACIVSA-N 1 0 408.458 3.719 10 0 HHAERO CC[C@H](C)[C@H]([NH2+]C[C@H](O)Cc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000036154974 571317334 /nfs/dbraw/zinc/31/73/34/571317334.db2.gz HERUNISOUDSBQU-KLHJMIIUSA-N 1 0 409.486 3.746 10 0 HHAERO CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](C/C=C/c1ccco1)CC2 ZINC000014732013 962563576 /nfs/dbraw/zinc/56/35/76/962563576.db2.gz YJGKBFGSZKPEAG-VMPITWQZSA-N 1 0 422.529 3.643 10 0 HHAERO CCCOc1ccc(Cl)cc1C[NH2+]CCSc1nnnn1-c1ccccc1 ZINC000020928975 558423900 /nfs/dbraw/zinc/42/39/00/558423900.db2.gz IAMWKGQVJUZJMT-UHFFFAOYSA-N 1 0 403.939 3.986 10 0 HHAERO CCN1CCC[C@@H]1C[NH2+]Cc1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000022937026 558527190 /nfs/dbraw/zinc/52/71/90/558527190.db2.gz UBIBUZXTHYUULP-OAQYLSRUSA-N 1 0 411.546 3.595 10 0 HHAERO CCN(Cc1ccoc1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1 ZINC000034836504 558784712 /nfs/dbraw/zinc/78/47/12/558784712.db2.gz XPONWUWLZJLMGU-UHFFFAOYSA-N 1 0 411.525 3.687 10 0 HHAERO CCOc1cccc(C[NH+]2CCC(OCC)(c3nc([C@H]4CCCO4)no3)CC2)c1 ZINC000225839720 568782948 /nfs/dbraw/zinc/78/29/48/568782948.db2.gz OJKMVBQBWPGYKH-LJQANCHMSA-N 1 0 401.507 3.848 10 0 HHAERO CC(C)OC[C@@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146397 569098831 /nfs/dbraw/zinc/09/88/31/569098831.db2.gz NRYWEGALZJQLJM-VXKWHMMOSA-N 1 0 418.484 3.746 10 0 HHAERO Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]Cc1ccc(Cl)s1)C2 ZINC000014744179 962566472 /nfs/dbraw/zinc/56/64/72/962566472.db2.gz VSLOJYRHNCMANC-CQSZACIVSA-N 1 0 406.983 3.798 10 0 HHAERO CCc1nc(C)c(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)[nH]1 ZINC000015070303 962647735 /nfs/dbraw/zinc/64/77/35/962647735.db2.gz WRWHYLSCDMVWLQ-UHFFFAOYSA-N 1 0 422.533 3.575 10 0 HHAERO COc1cc(C[NH2+]CCN2CCOCC2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020875014 558418838 /nfs/dbraw/zinc/41/88/38/558418838.db2.gz IEZKTGPQENIDSJ-UHFFFAOYSA-N 1 0 404.938 3.658 10 0 HHAERO O=C(CCC(=O)N1Cc2cccn2-c2ccccc21)N1CCC([NH+]2CCCCC2)CC1 ZINC000021663640 558445210 /nfs/dbraw/zinc/44/52/10/558445210.db2.gz CCTWAUGTTMFITE-UHFFFAOYSA-N 1 0 420.557 3.581 10 0 HHAERO O=C(NCCC[NH+]1CCCC1)c1ccc(-c2ccc(NCc3ccccc3)nn2)cc1 ZINC000064989269 558559899 /nfs/dbraw/zinc/55/98/99/558559899.db2.gz BQXDAFDTIANBPG-UHFFFAOYSA-N 1 0 415.541 3.971 10 0 HHAERO CC(C)OC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(I)cc1)[N@@H+]2C ZINC000027408416 558673083 /nfs/dbraw/zinc/67/30/83/558673083.db2.gz ZAQLTGAFVMGUMB-NCOADZHNSA-N 1 0 413.299 3.809 10 0 in-vitro HHAERO CC(C)(C)OC(=O)c1cc(F)c2c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@H]2[NH3+] ZINC000725260133 559164104 /nfs/dbraw/zinc/16/41/04/559164104.db2.gz NBSPBPVIFJPEAL-QRQCRPRQSA-N 1 0 422.497 3.943 10 0 HHAERO COC1(c2nc(-c3ccccn3)no2)CC[NH+](Cc2cccc(OC(F)F)c2)CC1 ZINC000225839572 568782978 /nfs/dbraw/zinc/78/29/78/568782978.db2.gz CCCQKFGHARTJLY-UHFFFAOYSA-N 1 0 416.428 3.871 10 0 HHAERO COC1(c2nc(-c3ccccn3)no2)CC[NH+](Cc2ccc(OC(F)F)cc2)CC1 ZINC000520620887 569044176 /nfs/dbraw/zinc/04/41/76/569044176.db2.gz PQQFJANZJJGEFD-UHFFFAOYSA-N 1 0 416.428 3.871 10 0 HHAERO COc1ccc(C[N@@H+](Cc2ccccc2)C[C@H](O)COCc2ccco2)cc1OC ZINC000036095761 569090058 /nfs/dbraw/zinc/09/00/58/569090058.db2.gz DGCYMEZZAINVCA-NRFANRHFSA-N 1 0 411.498 3.877 10 0 HHAERO CC[C@H](C)[N@@H+]1CCc2c(c(C(=O)NCc3ccccn3)nn2CCc2ccccc2)C1 ZINC000014733264 962563271 /nfs/dbraw/zinc/56/32/71/962563271.db2.gz OVYYARXZPMBPKT-IBGZPJMESA-N 1 0 417.557 3.607 10 0 HHAERO Cc1cccc(N2CC[NH+](CCCN3CCN(c4cccc(Cl)c4)CC3)CC2)c1 ZINC000001664023 132247445 /nfs/dbraw/zinc/24/74/45/132247445.db2.gz LNQXINFPONPJPB-UHFFFAOYSA-N 1 0 413.009 3.983 10 0 HHAERO Cc1ccccc1C[NH+]1CCC(CN(C[C@@H]2CCCO2)C(=O)c2ccncc2)CC1 ZINC000011944970 558302074 /nfs/dbraw/zinc/30/20/74/558302074.db2.gz AIPMUGRTCPOSLQ-DEOSSOPVSA-N 1 0 407.558 3.923 10 0 HHAERO CCCOc1ccc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1OCC ZINC000020933437 558424421 /nfs/dbraw/zinc/42/44/21/558424421.db2.gz LRZVVHDSHLRZJU-UHFFFAOYSA-N 1 0 413.547 3.732 10 0 HHAERO c1ccc(-n2nnnc2SCCC[NH2+]Cc2cccc(Oc3ncccn3)c2)cc1 ZINC000013731670 558586853 /nfs/dbraw/zinc/58/68/53/558586853.db2.gz IKEFMZTXNGWSJO-UHFFFAOYSA-N 1 0 419.514 3.517 10 0 HHAERO CC(C)(C)OC(=O)c1cc2c(cc1F)[C@@H]([NH3+])C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725258845 559162110 /nfs/dbraw/zinc/16/21/10/559162110.db2.gz ABNZMCACJQKWJZ-AOMKIAJQSA-N 1 0 422.497 3.943 10 0 HHAERO CC(C)(C)OC(=O)c1cc2c(cc1F)[C@H]([NH3+])C[C@@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725258854 559162281 /nfs/dbraw/zinc/16/22/81/559162281.db2.gz ABNZMCACJQKWJZ-OPAMFIHVSA-N 1 0 422.497 3.943 10 0 HHAERO Cn1c2ccccc2c2c1c(=O)n(C1CCCC1)cc2C(=O)NCCC[NH+]1CCCC1 ZINC000004904621 559200478 /nfs/dbraw/zinc/20/04/78/559200478.db2.gz MHFFSRBWXTZBJY-UHFFFAOYSA-N 1 0 420.557 3.824 10 0 HHAERO COc1cc(C[NH2+]CCOCCO)cc(Cl)c1OCc1ccccc1Cl ZINC000010435704 568416342 /nfs/dbraw/zinc/41/63/42/568416342.db2.gz JKLIWKAIYIPYSK-UHFFFAOYSA-N 1 0 400.302 3.680 10 0 HHAERO COCCNC(=O)c1cccc(OC2CC[NH+]([C@H](C)Cc3ccccc3F)CC2)c1 ZINC000012297618 568462929 /nfs/dbraw/zinc/46/29/29/568462929.db2.gz ZRROQGBPSYSOHV-GOSISDBHSA-N 1 0 414.521 3.676 10 0 HHAERO CC[C@H](C)[C@H]([NH2+]C[C@@H](O)Cc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000169679829 571315550 /nfs/dbraw/zinc/31/55/50/571315550.db2.gz HERUNISOUDSBQU-XERREHJYSA-N 1 0 409.486 3.746 10 0 HHAERO c1ccc(-c2nc3c(c(N4CC[NH+](C5CSCCSC5)CC4)n2)CCC3)cc1 ZINC000012578518 132364522 /nfs/dbraw/zinc/36/45/22/132364522.db2.gz VYZPRZKVTUNRQT-UHFFFAOYSA-N 1 0 412.628 3.603 10 0 HHAERO CN(C)S(=O)(=O)c1ccc2c(c1)N([C@H]1C[NH+]3CCC1CC3)c1ccccc1S2 ZINC000005317815 536115350 /nfs/dbraw/zinc/11/53/50/536115350.db2.gz HTHHBTMNLHMBHQ-IBGZPJMESA-N 1 0 415.584 3.634 10 0 in-man HHAERO COc1cc(C(=O)N(C)[C@H]2CCC[N@@H+](C3Cc4ccccc4C3)C2)c2ccccc2n1 ZINC000012300479 558370282 /nfs/dbraw/zinc/37/02/82/558370282.db2.gz DKORMEMWJBLSPQ-FQEVSTJZSA-N 1 0 415.537 3.947 10 0 HHAERO Cc1cc2nc3sc(C(=O)NCCC[N@H+]4CCCC[C@H]4C)cc(=O)n3c2cc1C ZINC000033009083 558828200 /nfs/dbraw/zinc/82/82/00/558828200.db2.gz CWCFBOBUSDLBNI-MRXNPFEDSA-N 1 0 412.559 3.520 10 0 HHAERO CC(C)[C@H]1[NH2+]C[C@@]12C[C@@H](O)[C@H](NC(=O)OCC1c3ccccc3-c3ccccc31)C2 ZINC000725246259 559075981 /nfs/dbraw/zinc/07/59/81/559075981.db2.gz RZPKYFLHTJGXDO-VWBWNGLSSA-N 1 0 406.526 3.663 10 0 HHAERO CC(C)(C)OC(=O)c1cc2c(cc1F)[C@@H]([NH3+])C[C@@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725258852 559162295 /nfs/dbraw/zinc/16/22/95/559162295.db2.gz ABNZMCACJQKWJZ-KSFYIVLOSA-N 1 0 422.497 3.943 10 0 HHAERO CC(C)(C)OC(=O)N[C@@H]1C[C@]2(CC[NH2+]C2)Oc2cc(C(=O)OC(C)(C)C)ccc21 ZINC000725259774 559163647 /nfs/dbraw/zinc/16/36/47/559163647.db2.gz JASPFOBTBQGGDP-ZHRRBRCNSA-N 1 0 404.507 3.722 10 0 HHAERO CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(CC[NH2+]C2)Oc2cc(C(=O)OC(C)(C)C)cc(F)c21 ZINC000725259920 559163852 /nfs/dbraw/zinc/16/38/52/559163852.db2.gz KPXHCLYZDIMPLG-IVZQSRNASA-N 1 0 422.497 3.861 10 0 HHAERO Cc1oc(-c2cccc(Cl)c2)nc1C[NH+]1CCC(C(=O)NC[C@H]2CCCO2)CC1 ZINC000004104178 568942991 /nfs/dbraw/zinc/94/29/91/568942991.db2.gz SPWNOFAZCJQRGT-LJQANCHMSA-N 1 0 417.937 3.811 10 0 HHAERO CC[C@H](C)[N@H+](CCNC(=O)Cn1ncc2c1-c1cc(C)ccc1CC2)Cc1ccco1 ZINC000006724396 569041507 /nfs/dbraw/zinc/04/15/07/569041507.db2.gz VODIDTFIIWNURP-IBGZPJMESA-N 1 0 420.557 3.967 10 0 HHAERO COCCN1C(=O)C[C@@H](C[NH2+]Cc2cc3ccccc3o2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328608372 569419489 /nfs/dbraw/zinc/41/94/89/569419489.db2.gz YUOCMJFPNODUEE-FDDCHVKYSA-N 1 0 410.518 3.536 10 0 HHAERO O=C(NCCC[NH+]1CCCCCC1)[C@H]1CCCN(c2nccc3sccc32)C1 ZINC000033174370 132778528 /nfs/dbraw/zinc/77/85/28/132778528.db2.gz XKLSYHSDVSPAQJ-SFHVURJKSA-N 1 0 400.592 3.895 10 0 HHAERO CCCON1C(=O)C[C@H](C(=O)OC)C12CC[NH+](Cc1ccc(C(C)C)cc1)CC2 ZINC000072126539 558502900 /nfs/dbraw/zinc/50/29/00/558502900.db2.gz GRDNEBVMVHMXEV-HXUWFJFHSA-N 1 0 402.535 3.508 10 0 HHAERO CCN1CCC[C@H]1C[NH2+]Cc1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000022937028 558527482 /nfs/dbraw/zinc/52/74/82/558527482.db2.gz UBIBUZXTHYUULP-NRFANRHFSA-N 1 0 411.546 3.595 10 0 HHAERO COc1ccc(CCN2C(=O)CC[C@@H]3C[N@@H+](C/C=C/c4ccco4)CC[C@@H]32)cc1OC ZINC000014992125 558694739 /nfs/dbraw/zinc/69/47/39/558694739.db2.gz CUVIFGFAZQZYHF-MWAHVKNJSA-N 1 0 424.541 3.866 10 0 HHAERO O=C(Cc1cccs1)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000065265669 558734275 /nfs/dbraw/zinc/73/42/75/558734275.db2.gz VJILOHWLVSYVQV-UHFFFAOYSA-N 1 0 409.559 3.735 10 0 HHAERO CCOC1(c2nc([C@H]3CCCO3)no2)CC[NH+](CCOc2cccc(C)c2)CC1 ZINC000583615980 560776397 /nfs/dbraw/zinc/77/63/97/560776397.db2.gz ZIYKYFJMWIZXAQ-LJQANCHMSA-N 1 0 401.507 3.636 10 0 HHAERO CCC[C@@H](O)C[NH+]1CCN(c2nc(C)nc(C)c2Cc2ccc(Cl)cc2)CC1 ZINC000036340263 569141717 /nfs/dbraw/zinc/14/17/17/569141717.db2.gz WRHLFEKLMSWGJE-HXUWFJFHSA-N 1 0 402.970 3.621 10 0 HHAERO Cc1nc(-c2cccs2)cc([C@H]2C[N@H+]3CC[C@H]2C[C@@H]3COC(=O)NC(C)C)n1 ZINC000008623422 291257721 /nfs/dbraw/zinc/25/77/21/291257721.db2.gz HBHFRNVZMKECLU-BBWFWOEESA-N 1 0 400.548 3.826 10 0 biogenic HHAERO COc1ccc(NC(=O)c2ccc(SCC[NH+]3CCCCC3)nc2)cc1OC ZINC000033274467 558763788 /nfs/dbraw/zinc/76/37/88/558763788.db2.gz GXUBRRSLVMFQCJ-UHFFFAOYSA-N 1 0 401.532 3.929 10 0 HHAERO CC(C)(C)OC(=O)N[C@@H]1C[C@]2(CC[NH2+]C2)Oc2cc(C(=O)OC(C)(C)C)c(F)cc21 ZINC000725259357 559163059 /nfs/dbraw/zinc/16/30/59/559163059.db2.gz FBQPLOYGQXWTEE-ZHRRBRCNSA-N 1 0 422.497 3.861 10 0 HHAERO CC(C)(C)OC(=O)c1ccc2c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@H]2[NH3+] ZINC000725259994 559163942 /nfs/dbraw/zinc/16/39/42/559163942.db2.gz LQPOPPMJHPTBSZ-OPAMFIHVSA-N 1 0 404.507 3.804 10 0 HHAERO c1cnc(Oc2ccc(C[NH2+][C@H]3CCCN(C4Cc5ccccc5C4)C3)cc2)nc1 ZINC000023372956 559173560 /nfs/dbraw/zinc/17/35/60/559173560.db2.gz MQFAIGDGPYKXSS-QFIPXVFZSA-N 1 0 400.526 3.990 10 0 HHAERO c1cc2c3cnc(Nc4ccc(N5CC[NH2+]CC5)cn4)nc3n(C3CCCC3)c2cn1 ZINC000087493449 569063646 /nfs/dbraw/zinc/06/36/46/569063646.db2.gz MCPPMOSBWNMSOA-UHFFFAOYSA-N 1 0 414.517 3.643 10 0 in-vitro HHAERO Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@@H](C)O)C(C)C)c1 ZINC000036309463 569129935 /nfs/dbraw/zinc/12/99/35/569129935.db2.gz NZFDXCJNOZNJFR-WIYYLYMNSA-N 1 0 416.587 3.653 10 0 HHAERO Cc1ccccc1N1CC[NH+](CCCN2CCN(c3ccc(Cl)cc3)CC2)CC1 ZINC000001664021 132247377 /nfs/dbraw/zinc/24/73/77/132247377.db2.gz VLJKPEFVSBSIDH-UHFFFAOYSA-N 1 0 413.009 3.983 10 0 HHAERO Cc1ccccc1N1CC[NH+](Cc2ccc(C(=O)NCc3cccnc3)cc2)CC1 ZINC000034684147 557386972 /nfs/dbraw/zinc/38/69/72/557386972.db2.gz DLGFWYKJFUFMJW-UHFFFAOYSA-N 1 0 400.526 3.642 10 0 HHAERO COCCNC(=O)[C@H]1C[C@H](c2ccc(F)c(C)c2)C[N@H+](Cc2ccc(F)cc2)C1 ZINC000034716619 557430128 /nfs/dbraw/zinc/43/01/28/557430128.db2.gz SQWMDPAATFBRAD-PMACEKPBSA-N 1 0 402.485 3.642 10 0 HHAERO COc1ccc(CC[N@H+](C)[C@@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc1OC ZINC000012431711 558406109 /nfs/dbraw/zinc/40/61/09/558406109.db2.gz YNYYUONZLSZYLZ-GOSISDBHSA-N 1 0 415.534 3.594 10 0 HHAERO CCCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OC ZINC000020931196 558424191 /nfs/dbraw/zinc/42/41/91/558424191.db2.gz ZXDCRJHFCJONEQ-UHFFFAOYSA-N 1 0 413.547 3.732 10 0 HHAERO COc1ccc(CN2C(=O)CC[C@@H]3C[N@@H+](Cc4ccsc4)CC[C@@H]32)cc1OC ZINC000012572185 558429412 /nfs/dbraw/zinc/42/94/12/558429412.db2.gz JBTFJKNGAKLCRE-MOPGFXCFSA-N 1 0 400.544 3.778 10 0 HHAERO c1ccc(-c2noc(CN3CCC[C@H]([NH+]4CCN(c5ccccc5)CC4)C3)n2)cc1 ZINC000023373649 558553595 /nfs/dbraw/zinc/55/35/95/558553595.db2.gz PIVNOJWEISDHME-QFIPXVFZSA-N 1 0 403.530 3.523 10 0 HHAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)ccc1OCC(=O)NC(C)(C)C ZINC000013718942 558580744 /nfs/dbraw/zinc/58/07/44/558580744.db2.gz GHMIYXIAHOVJDP-UHFFFAOYSA-N 1 0 414.546 3.720 10 0 HHAERO CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(CC[NH2+]C2)Oc2cc(C(=O)OC(C)(C)C)c(F)cc21 ZINC000725259353 559163054 /nfs/dbraw/zinc/16/30/54/559163054.db2.gz FBQPLOYGQXWTEE-OPAMFIHVSA-N 1 0 422.497 3.861 10 0 HHAERO CC(C)(C)OC(=O)c1ccc2c(c1)[C@@H]([NH3+])C[C@@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725260819 559165708 /nfs/dbraw/zinc/16/57/08/559165708.db2.gz XEDIJVLAFJTELA-KSFYIVLOSA-N 1 0 404.507 3.804 10 0 HHAERO CC(C)(C)OC(=O)c1ccc2c(c1)[C@H]([NH3+])C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725260821 559165740 /nfs/dbraw/zinc/16/57/40/559165740.db2.gz XEDIJVLAFJTELA-ZHRRBRCNSA-N 1 0 404.507 3.804 10 0 HHAERO c1cnc(Oc2ccc(C[NH2+][C@@H]3CCCN(C4Cc5ccccc5C4)C3)cc2)nc1 ZINC000023372954 559173591 /nfs/dbraw/zinc/17/35/91/559173591.db2.gz MQFAIGDGPYKXSS-JOCHJYFZSA-N 1 0 400.526 3.990 10 0 HHAERO O=C(CN1CC[N@@H+]2CCC[C@@H]2C12CCOCC2)Nc1ccc(Oc2ccccc2)cc1 ZINC000408516897 559212897 /nfs/dbraw/zinc/21/28/97/559212897.db2.gz UWDYEMLLMNEQOM-HSZRJFAPSA-N 1 0 421.541 3.747 10 0 HHAERO CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCC[N@H+](C[C@@H](O)c2ccccc2)C1 ZINC000583623638 560776496 /nfs/dbraw/zinc/77/64/96/560776496.db2.gz FZUBTUAAHAMJTP-NZQKXSOJSA-N 1 0 418.541 3.535 10 0 HHAERO COc1cc(C[NH2+]CCOCCO)ccc1OCc1c(Cl)cccc1Cl ZINC000010436161 568416340 /nfs/dbraw/zinc/41/63/40/568416340.db2.gz IBHTYKFAWWVUIF-UHFFFAOYSA-N 1 0 400.302 3.680 10 0 HHAERO COC(=O)Cn1cc(C[NH2+][C@@H]2CCCc3c2cnn3-c2ccccn2)c2ccccc21 ZINC000012308535 568464866 /nfs/dbraw/zinc/46/48/66/568464866.db2.gz FMKFMRFALLTXPD-HXUWFJFHSA-N 1 0 415.497 3.562 10 0 HHAERO C[N@H+](CCNC(=O)CN1c2ccccc2Sc2ncccc2C1=O)C1CCCCC1 ZINC000021540219 568713522 /nfs/dbraw/zinc/71/35/22/568713522.db2.gz WNCVKVDNAQILGB-UHFFFAOYSA-N 1 0 424.570 3.574 10 0 HHAERO Cc1cccc(-c2nccc(N3CCC(C(=O)NCC[NH+]4CCCCCC4)CC3)n2)c1 ZINC000096323127 568731396 /nfs/dbraw/zinc/73/13/96/568731396.db2.gz YTYUIUGNNGKPNF-UHFFFAOYSA-N 1 0 421.589 3.661 10 0 HHAERO