smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NCCCn2cc[nH+]c2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000004103147 204121009 /nfs/dbraw/zinc/12/10/09/204121009.db2.gz BLLXAFQWCMYQSK-UHFFFAOYSA-N 1 2 350.401 3.543 3 0 FHAFLO CCOc1ccc(-c2nn(C3CCCCC3)c3nc[nH+]c(N)c23)cc1OC ZINC000008581979 204334713 /nfs/dbraw/zinc/33/47/13/204334713.db2.gz HKWNGVFHUCRTTQ-UHFFFAOYSA-N 1 2 367.453 3.988 1 0 FHAFLO COc1cc(/C=C/c2nc(N)c3ccccc3n2)ccc1-n1c[nH+]c(C)c1 ZINC000066251337 205363789 /nfs/dbraw/zinc/36/37/89/205363789.db2.gz LYVHIHRHZCSMFT-CSKARUKUSA-N 1 2 357.417 3.885 1 0 FHAFLO O=c1[nH]c2ncc(-c3ccc(-n4cc[nH+]c4)cc3)nc2n1CC1CCCCC1 ZINC000082157489 205647798 /nfs/dbraw/zinc/64/77/98/205647798.db2.gz HHPDRWBCLDJWTP-UHFFFAOYSA-N 1 2 374.448 3.553 1 0 FHAFLO Cc1ccc(C(=O)N[C@H]2CC[N@@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C2)cc1 ZINC000169321587 206250035 /nfs/dbraw/zinc/25/00/35/206250035.db2.gz NTKBFFJDBQZACC-UWJYYQICSA-N 1 2 359.473 3.968 1 0 FHAFLO Cc1ccc(C(=O)N[C@H]2CC[N@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C2)cc1 ZINC000169321587 206250036 /nfs/dbraw/zinc/25/00/36/206250036.db2.gz NTKBFFJDBQZACC-UWJYYQICSA-N 1 2 359.473 3.968 1 0 FHAFLO O=C(c1ccc(Cl)cc1Cl)[C@](O)(Cn1cc[nH+]c1)c1ccccc1 ZINC000026404981 204849647 /nfs/dbraw/zinc/84/96/47/204849647.db2.gz MZYZSZQULDGUQM-SFHVURJKSA-N 1 2 361.228 3.961 1 0 FHAFLO C[C@H]1[C@H]([NH+]2CCCC2)Oc2cc3c(cc2[C@@H]1c1ccccc1O)OCO3 ZINC000031861144 204921663 /nfs/dbraw/zinc/92/16/63/204921663.db2.gz JKQJZONEAFJYTO-HBUDHLSFSA-N 1 2 353.418 3.703 1 0 FHAFLO C[N@@H+]1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C1 ZINC000038345633 205040355 /nfs/dbraw/zinc/04/03/55/205040355.db2.gz PQQHOBXFKJXQAU-UHFFFAOYSA-N 1 2 372.877 3.774 1 0 FHAFLO C[N@H+]1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C1 ZINC000038345633 205040357 /nfs/dbraw/zinc/04/03/57/205040357.db2.gz PQQHOBXFKJXQAU-UHFFFAOYSA-N 1 2 372.877 3.774 1 0 FHAFLO CC[C@@H]1C(=O)[n+]2ccsc2N(Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000040554742 205071826 /nfs/dbraw/zinc/07/18/26/205071826.db2.gz BGZULEMVJLVKNZ-GOSISDBHSA-N 1 2 363.462 3.835 1 0 FHAFLO Cc1ccc(N2CC[NH+](Cc3coc(-c4ccc(O)cc4)n3)CC2)cc1C ZINC000072186380 136143848 /nfs/dbraw/zinc/14/38/48/136143848.db2.gz PJSLXYLUENJECF-UHFFFAOYSA-N 1 2 363.461 3.986 1 0 FHAFLO C[N@@H+]1C[C@@H](NC(=O)C(C)(C)C)C[C@@H]2c3cccc4[nH]c(Cl)c(c43)C[C@H]21 ZINC000003802837 204110852 /nfs/dbraw/zinc/11/08/52/204110852.db2.gz QXOFQMUQMXGKGQ-NORZTCDRSA-N 1 2 359.901 3.696 1 0 FHAFLO C[N@H+]1C[C@@H](NC(=O)C(C)(C)C)C[C@@H]2c3cccc4[nH]c(Cl)c(c43)C[C@H]21 ZINC000003802837 204110856 /nfs/dbraw/zinc/11/08/56/204110856.db2.gz QXOFQMUQMXGKGQ-NORZTCDRSA-N 1 2 359.901 3.696 1 0 FHAFLO CCN1c2ncc(CCc3cc[nH+]c(C)c3)cc2C(=O)N(C)c2cccnc21 ZINC000005842325 204227497 /nfs/dbraw/zinc/22/74/97/204227497.db2.gz FLSSHCYZWNMCNZ-UHFFFAOYSA-N 1 2 373.460 3.713 1 0 FHAFLO Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@H+](C)[C@H]1N2C ZINC000053113314 205190019 /nfs/dbraw/zinc/19/00/19/205190019.db2.gz JGAGHIIOCADQOV-FPOVZHCZSA-N 1 2 351.450 3.975 1 0 in-vivo FHAFLO Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@H+](C)[C@H]1N2C ZINC000053113314 205190023 /nfs/dbraw/zinc/19/00/23/205190023.db2.gz JGAGHIIOCADQOV-FPOVZHCZSA-N 1 2 351.450 3.975 1 0 in-vivo FHAFLO CC(C)C[C@H]1n2c[nH+]cc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O ZINC000062224239 205290791 /nfs/dbraw/zinc/29/07/91/205290791.db2.gz ARJPLPHVQBNIKZ-GUYCJALGSA-N 1 2 367.902 3.988 1 0 FHAFLO CC(C)C[C@@H]1n2c[nH+]cc2CN([C@H](C)c2ccc(Cl)cc2)S1(=O)=O ZINC000062224241 205291214 /nfs/dbraw/zinc/29/12/14/205291214.db2.gz ARJPLPHVQBNIKZ-CXAGYDPISA-N 1 2 367.902 3.988 1 0 FHAFLO C[C@@H]1CN(c2cc(/C=C/CO)[nH+]c3cc(F)c(Cl)cc32)C[C@H](C)O1 ZINC000096935460 132226587 /nfs/dbraw/zinc/22/65/87/132226587.db2.gz YWRPHXMRUYEACS-ROUHBEFFSA-N 1 2 350.821 3.646 1 0 FHAFLO COc1ccc2scc(N3CC[NH+](Cc4ccccc4)CC3)c(=O)c2c1 ZINC000063751454 136133004 /nfs/dbraw/zinc/13/30/04/136133004.db2.gz YSQYOSBYXQEOCS-UHFFFAOYSA-N 1 2 366.486 3.592 1 0 FHAFLO C[NH+]1CCN(c2cc3nc(SCc4ccc(F)cc4)[nH]c3cc2F)CC1 ZINC000029048693 136153637 /nfs/dbraw/zinc/15/36/37/136153637.db2.gz NPSUGZFKWNMBHA-UHFFFAOYSA-N 1 2 374.460 3.885 1 0 FHAFLO O=S(=O)(Nc1cc[nH+]cc1Nc1ccc(Cl)cc1)C(F)(F)F ZINC000049017979 205166913 /nfs/dbraw/zinc/16/69/13/205166913.db2.gz BJSHRSBHYAVRGG-UHFFFAOYSA-N 1 2 351.737 3.740 1 0 FHAFLO Nc1nc(N)c2cc([S@](=O)c3ccccc3-c3ccccc3)ccc2[nH+]1 ZINC000059720572 205281971 /nfs/dbraw/zinc/28/19/71/205281971.db2.gz IFWJIECPWZIVHB-AREMUKBSSA-N 1 2 360.442 3.628 1 0 FHAFLO Cc1ccc(C(=O)N[C@@H]2CC[N@@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C2)cc1 ZINC000169321586 206250699 /nfs/dbraw/zinc/25/06/99/206250699.db2.gz NTKBFFJDBQZACC-UTKZUKDTSA-N 1 2 359.473 3.968 1 0 FHAFLO Cc1ccc(C(=O)N[C@@H]2CC[N@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C2)cc1 ZINC000169321586 206250701 /nfs/dbraw/zinc/25/07/01/206250701.db2.gz NTKBFFJDBQZACC-UTKZUKDTSA-N 1 2 359.473 3.968 1 0 FHAFLO CC1(C)Cc2c3ccccc3[nH]c2[C@@]2([NH2+]1)C(=O)Nc1ccc(Cl)cc12 ZINC000049785146 221027525 /nfs/dbraw/zinc/02/75/25/221027525.db2.gz PSGDCHWXQZRSHI-HXUWFJFHSA-N 1 2 351.837 3.941 1 0 FHAFLO CNC(=O)/C=C(\c1ccccc1)c1ccc2[nH+]c(N)c(SC(C)C)n2c1 ZINC000001489203 204009068 /nfs/dbraw/zinc/00/90/68/204009068.db2.gz MAHNNHVMAARTAB-LFIBNONCSA-N 1 2 366.490 3.595 1 0 FHAFLO C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@@H](n1cc[nH+]c1)[C@@H]2O ZINC000005543061 204214761 /nfs/dbraw/zinc/21/47/61/204214761.db2.gz RXLJNRSVCPVTJX-BQYBFPOWSA-N 1 2 356.510 3.719 1 0 FHAFLO CC[C@H]1C[N@H+](Cc2c(C)nc3sccn23)Cc2cc(OC)ccc2O1 ZINC000055368979 205217012 /nfs/dbraw/zinc/21/70/12/205217012.db2.gz IOZPBRCYQUKSGF-HNNXBMFYSA-N 1 2 357.479 3.886 1 0 FHAFLO CC[C@H]1C[N@@H+](Cc2c(C)nc3sccn23)Cc2cc(OC)ccc2O1 ZINC000055368979 205217015 /nfs/dbraw/zinc/21/70/15/205217015.db2.gz IOZPBRCYQUKSGF-HNNXBMFYSA-N 1 2 357.479 3.886 1 0 FHAFLO C[C@@H]1CN(c2cc(/C=C/CO)[nH+]c3cc(F)c(Cl)cc32)C[C@@H](C)O1 ZINC000096935462 132226576 /nfs/dbraw/zinc/22/65/76/132226576.db2.gz YWRPHXMRUYEACS-BLDJZWNYSA-N 1 2 350.821 3.646 1 0 FHAFLO O=S(=O)(c1ccccc1)N1CCC2(CCC[N@@H+](c3ccccc3)C2)CC1 ZINC000003955782 132386051 /nfs/dbraw/zinc/38/60/51/132386051.db2.gz DGGQWASXFXYCFV-UHFFFAOYSA-N 1 2 370.518 3.758 1 0 FHAFLO O=S(=O)(c1ccccc1)N1CCC2(CCC[N@H+](c3ccccc3)C2)CC1 ZINC000003955782 132386052 /nfs/dbraw/zinc/38/60/52/132386052.db2.gz DGGQWASXFXYCFV-UHFFFAOYSA-N 1 2 370.518 3.758 1 0 FHAFLO C[NH+](C)Cc1nc(-c2cccc(O)c2)n(-c2cccc(C(C)(C)C)c2)n1 ZINC000045392153 205121117 /nfs/dbraw/zinc/12/11/17/205121117.db2.gz GDUCKRLNGMKIKI-UHFFFAOYSA-N 1 2 350.466 3.999 1 0 FHAFLO CCOC(=O)C[C@H]1c2ccccc2-n2nncc2C[N@H+]1CC1CCCCC1 ZINC000061924178 205290204 /nfs/dbraw/zinc/29/02/04/205290204.db2.gz HNTAWCRCSNTEOO-FQEVSTJZSA-N 1 2 368.481 3.658 3 0 FHAFLO CCOC(=O)C[C@H]1c2ccccc2-n2nncc2C[N@@H+]1CC1CCCCC1 ZINC000061924178 205290206 /nfs/dbraw/zinc/29/02/06/205290206.db2.gz HNTAWCRCSNTEOO-FQEVSTJZSA-N 1 2 368.481 3.658 3 0 FHAFLO Nc1[nH+]cnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCCC1 ZINC000008581908 204334734 /nfs/dbraw/zinc/33/47/34/204334734.db2.gz LVUGPVDXTSJQQD-UHFFFAOYSA-N 1 2 374.242 3.659 1 0 FHAFLO CCOc1ccccc1-n1c(C[NH+]2CCCCC2)nc2ccccc2c1=O ZINC000036381356 205013510 /nfs/dbraw/zinc/01/35/10/205013510.db2.gz HQRJZELICMSHCX-UHFFFAOYSA-N 1 2 363.461 3.770 1 0 FHAFLO CCC(CC)Nc1nc(C)nc2c(-c3c[nH+]c(N(C)C)cc3C)c(C)nn21 ZINC000040939372 205084989 /nfs/dbraw/zinc/08/49/89/205084989.db2.gz LLQODZTYTMHLOD-UHFFFAOYSA-N 1 2 367.501 3.778 1 0 FHAFLO CCOc1ccc(-c2nn(C3CCCC3)c3nc[nH+]c(N)c23)cc1OC ZINC000008581978 204334435 /nfs/dbraw/zinc/33/44/35/204334435.db2.gz AAHKGRWRYBCWDL-UHFFFAOYSA-N 1 2 353.426 3.598 1 0 FHAFLO O=C1Nc2ccc3ncccc3c2C1=CNc1ccc(Cn2cc[nH+]c2)cc1 ZINC000038464276 205041483 /nfs/dbraw/zinc/04/14/83/205041483.db2.gz DGJKYSIIGHMSAG-PDGQHHTCSA-N 1 2 367.412 3.885 1 0 FHAFLO O=C(c1[nH]c2ccccc2c1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000040402872 205068933 /nfs/dbraw/zinc/06/89/33/205068933.db2.gz HFFKFEBUNLYTLN-UHFFFAOYSA-N 1 2 371.843 3.918 1 0 FHAFLO C[NH+](C)Cc1nc(-c2cccc(C(C)(C)C)c2)n(-c2cccc(O)c2)n1 ZINC000045387588 205121882 /nfs/dbraw/zinc/12/18/82/205121882.db2.gz KCSVGZNJLCJIMI-UHFFFAOYSA-N 1 2 350.466 3.999 1 0 FHAFLO CSc1ccc(C[N@@H+]2CC[C@]2(C)C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000061908195 205289306 /nfs/dbraw/zinc/28/93/06/205289306.db2.gz ADMHYBDEOMMCFT-HXUWFJFHSA-N 1 2 370.474 3.740 3 0 FHAFLO CSc1ccc(C[N@H+]2CC[C@]2(C)C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000061908195 205289310 /nfs/dbraw/zinc/28/93/10/205289310.db2.gz ADMHYBDEOMMCFT-HXUWFJFHSA-N 1 2 370.474 3.740 3 0 FHAFLO COc1ccc([C@H]2NC(=O)Nc3ccc(CNc4cccc[nH+]4)cc32)cc1 ZINC000066252045 205365881 /nfs/dbraw/zinc/36/58/81/205365881.db2.gz KXKANTOXHPVOEL-HXUWFJFHSA-N 1 2 360.417 3.927 1 0 FHAFLO O=C(N[C@@H]1CC[N@@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C1)c1ccc(F)cc1 ZINC000169321593 206250467 /nfs/dbraw/zinc/25/04/67/206250467.db2.gz FLODTWUEOBJEAW-UZLBHIALSA-N 1 2 363.436 3.799 1 0 FHAFLO O=C(N[C@@H]1CC[N@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C1)c1ccc(F)cc1 ZINC000169321593 206250471 /nfs/dbraw/zinc/25/04/71/206250471.db2.gz FLODTWUEOBJEAW-UZLBHIALSA-N 1 2 363.436 3.799 1 0 FHAFLO C[C@H]1CN(c2cc(/C=C/CO)[nH+]c3cc(F)c(Cl)cc32)C[C@H](C)O1 ZINC000096935461 132226540 /nfs/dbraw/zinc/22/65/40/132226540.db2.gz YWRPHXMRUYEACS-QSKOYVBTSA-N 1 2 350.821 3.646 1 0 FHAFLO CC[C@H]1Nc2[nH+]cnc(N3CCCCC3)c2N(Cc2ccc(C)cc2)C1=O ZINC000061959521 136132722 /nfs/dbraw/zinc/13/27/22/136132722.db2.gz GTSRMGIYFBBKTL-QGZVFWFLSA-N 1 2 365.481 3.513 3 0 FHAFLO CC[C@H]1Nc2nc[nH+]c(N3CCCCC3)c2N(Cc2ccc(C)cc2)C1=O ZINC000061959521 136132723 /nfs/dbraw/zinc/13/27/23/136132723.db2.gz GTSRMGIYFBBKTL-QGZVFWFLSA-N 1 2 365.481 3.513 3 0 FHAFLO CC[C@@H]1Nc2[nH+]cnc(N3CCCCC3)c2N(Cc2ccc(C)cc2)C1=O ZINC000061959522 535926972 /nfs/dbraw/zinc/92/69/72/535926972.db2.gz GTSRMGIYFBBKTL-KRWDZBQOSA-N 1 2 365.481 3.513 3 0 FHAFLO CC[C@@H]1Nc2nc[nH+]c(N3CCCCC3)c2N(Cc2ccc(C)cc2)C1=O ZINC000061959522 535926976 /nfs/dbraw/zinc/92/69/76/535926976.db2.gz GTSRMGIYFBBKTL-KRWDZBQOSA-N 1 2 365.481 3.513 3 0 FHAFLO CC(C)(C)[C@H]1CC[C@H](C(=O)N2C[C@H]3CN(c4cccc[nH+]4)C[C@H]3C2)CC1 ZINC000101695093 209229520 /nfs/dbraw/zinc/22/95/20/209229520.db2.gz MRRDVINKWLHQMS-FNCFJJJESA-N 1 2 355.526 3.829 1 0 FHAFLO O=C(N1C[C@H]2CN(c3cccc[nH+]3)C[C@H]2C1)N1CCC2(CCCCC2)CC1 ZINC000096283268 209150531 /nfs/dbraw/zinc/15/05/31/209150531.db2.gz GLGIOPURNZDMQH-KDURUIRLSA-N 1 2 368.525 3.616 1 0 FHAFLO COc1ccc(F)cc1C(C)(C)C[C@](O)(Cn1cc[nH+]c1)C(F)(F)F ZINC000035086115 208118687 /nfs/dbraw/zinc/11/86/87/208118687.db2.gz HHOKWSQIKSJHQJ-INIZCTEOSA-N 1 2 360.351 3.692 1 0 FHAFLO COc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(Cl)cc3)c2cc1OC ZINC000040936571 208277080 /nfs/dbraw/zinc/27/70/80/208277080.db2.gz WOEYXCYMEBMDRV-UHFFFAOYSA-N 1 2 357.797 3.748 1 0 FHAFLO C[NH+](C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1 ZINC000045350099 208331560 /nfs/dbraw/zinc/33/15/60/208331560.db2.gz ILPANLYEJQKXKY-UHFFFAOYSA-N 1 2 350.466 3.999 1 0 FHAFLO O=C1N(Cc2cc3ccccc3s2)C[C@H]2C[N@H+](Cc3ccoc3)CCN12 ZINC000045334991 208331733 /nfs/dbraw/zinc/33/17/33/208331733.db2.gz JMWFRKVOGVDVEB-QGZVFWFLSA-N 1 2 367.474 3.616 1 0 FHAFLO O=C1N(Cc2cc3ccccc3s2)C[C@H]2C[N@@H+](Cc3ccoc3)CCN12 ZINC000045334991 208331738 /nfs/dbraw/zinc/33/17/38/208331738.db2.gz JMWFRKVOGVDVEB-QGZVFWFLSA-N 1 2 367.474 3.616 1 0 FHAFLO C[C@H](c1[nH]c2ccccc2[nH+]1)n1c2ccccc2nc(-c2cccnc2)c1=O ZINC000095602359 209084573 /nfs/dbraw/zinc/08/45/73/209084573.db2.gz NETBHLJARBBERR-CQSZACIVSA-N 1 2 367.412 3.944 3 0 FHAFLO C[C@H]1C[N@H+](Cc2cccn2-c2ncccn2)Cc2cc(Cl)ccc2O1 ZINC000095603399 209085223 /nfs/dbraw/zinc/08/52/23/209085223.db2.gz SHSRWVVSSGQIIA-AWEZNQCLSA-N 1 2 354.841 3.704 1 0 FHAFLO C[C@H]1C[N@@H+](Cc2cccn2-c2ncccn2)Cc2cc(Cl)ccc2O1 ZINC000095603399 209085225 /nfs/dbraw/zinc/08/52/25/209085225.db2.gz SHSRWVVSSGQIIA-AWEZNQCLSA-N 1 2 354.841 3.704 1 0 FHAFLO C[C@@H]1C[N@H+](Cc2cccn2-c2ncccn2)Cc2cc(Cl)ccc2O1 ZINC000095603398 209085646 /nfs/dbraw/zinc/08/56/46/209085646.db2.gz SHSRWVVSSGQIIA-CQSZACIVSA-N 1 2 354.841 3.704 1 0 FHAFLO C[C@@H]1C[N@@H+](Cc2cccn2-c2ncccn2)Cc2cc(Cl)ccc2O1 ZINC000095603398 209085649 /nfs/dbraw/zinc/08/56/49/209085649.db2.gz SHSRWVVSSGQIIA-CQSZACIVSA-N 1 2 354.841 3.704 1 0 FHAFLO C[C@@H](c1ccc(Cl)cc1)N1Cc2c[nH+]cn2[C@H](CC2CC2)S1(=O)=O ZINC000058511568 581094868 /nfs/dbraw/zinc/09/48/68/581094868.db2.gz GIBBMQIFJKTBNZ-SJCJKPOMSA-N 1 2 365.886 3.742 1 0 FHAFLO COc1ncc(-c2cc3c(C)[nH+]c(N)cc3n(C3CCCC3)c2=O)cc1F ZINC000103260627 209250887 /nfs/dbraw/zinc/25/08/87/209250887.db2.gz WAKLEFTXKDORMM-UHFFFAOYSA-N 1 2 368.412 3.612 1 0 FHAFLO COc1cccc2[nH]c3c(cc[nH+]c3[C@H]3[C@H](C(C)(C)O)CC[C@]3(C)O)c21 ZINC000103250827 209249949 /nfs/dbraw/zinc/24/99/49/209249949.db2.gz DJJGELHJLSQCQK-PJUBBZNESA-N 1 2 354.450 3.740 1 0 FHAFLO CS(=O)(=O)c1ccc(-c2[nH+]c3c(n2-c2ccc(F)cc2)CCCC3)cc1 ZINC000103210557 209248051 /nfs/dbraw/zinc/24/80/51/209248051.db2.gz ZBNGNOLIDKZAJR-UHFFFAOYSA-N 1 2 370.449 3.961 1 0 FHAFLO Cc1ccc(-n2cc[nH+]c2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1 ZINC000096937919 209163738 /nfs/dbraw/zinc/16/37/38/209163738.db2.gz SKHSDXFQRUQZAG-UHFFFAOYSA-N 1 2 355.401 3.890 1 0 FHAFLO CC1(C)Oc2cc[nH+]cc2[C@@H](n2ccnc2-c2ccc(Cl)cc2)[C@@H]1O ZINC000040863489 208272892 /nfs/dbraw/zinc/27/28/92/208272892.db2.gz KEBNCYBRJLVJSM-SJORKVTESA-N 1 2 355.825 3.720 1 0 FHAFLO C[N@@H+]1Cc2ccc(NS(=O)(=O)c3ccc(-c4ccoc4)cc3)cc2C1 ZINC000045303017 208330098 /nfs/dbraw/zinc/33/00/98/208330098.db2.gz MZUZKDVEXZNIPJ-UHFFFAOYSA-N 1 2 354.431 3.693 1 0 FHAFLO C[N@H+]1Cc2ccc(NS(=O)(=O)c3ccc(-c4ccoc4)cc3)cc2C1 ZINC000045303017 208330102 /nfs/dbraw/zinc/33/01/02/208330102.db2.gz MZUZKDVEXZNIPJ-UHFFFAOYSA-N 1 2 354.431 3.693 1 0 FHAFLO Cc1cc2nc([C@@H]3CCCO3)n(-c3ccc4c(N)nc(N)[nH+]c4c3)c2cc1C ZINC000103247290 209249559 /nfs/dbraw/zinc/24/95/59/209249559.db2.gz YZUAKSJUXZOMNM-SFHVURJKSA-N 1 2 374.448 3.601 1 0 FHAFLO C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@@H](n1cc[nH+]c1)[C@H]2O ZINC000005543064 207105217 /nfs/dbraw/zinc/10/52/17/207105217.db2.gz RXLJNRSVCPVTJX-WDRNGCIXSA-N 1 2 356.510 3.719 1 0 FHAFLO O=C(Nc1ccccc1Br)c1nc2ccccc2n2c[nH+]cc12 ZINC000029133943 207982894 /nfs/dbraw/zinc/98/28/94/207982894.db2.gz VDPZSOYLNDSZPP-UHFFFAOYSA-N 1 2 367.206 3.897 1 0 FHAFLO COc1cc2[nH+]cc(C(N)=O)c(Nc3cccc(C)c3C)c2cc1OC ZINC000040934894 208275016 /nfs/dbraw/zinc/27/50/16/208275016.db2.gz LFBIFLNPDYOTGD-UHFFFAOYSA-N 1 2 351.406 3.711 1 0 FHAFLO COc1ccc(-c2[nH+]ccn2-c2cc(OC)c(OC)c(OC)c2)cc1F ZINC000045315224 208330283 /nfs/dbraw/zinc/33/02/83/208330283.db2.gz DNJOLIRHDNOYFK-UHFFFAOYSA-N 1 2 358.369 3.713 1 0 FHAFLO O=C(C[C@H](C(=O)Nc1ccccc1)n1cc[nH+]c1)c1ccc(Cl)cc1 ZINC000045393083 208333254 /nfs/dbraw/zinc/33/32/54/208333254.db2.gz VFNNIKMZOIWULI-QGZVFWFLSA-N 1 2 353.809 3.989 1 0 FHAFLO O=C(c1cccc(F)c1)N1CCC2(CC1)CCN(c1cccc[nH+]1)CC2 ZINC000004238116 132386618 /nfs/dbraw/zinc/38/66/18/132386618.db2.gz LQIDWKRCQCBLCB-UHFFFAOYSA-N 1 2 353.441 3.744 1 0 FHAFLO Cc1cc2[nH+]c(N3CCN(c4ncccc4Cl)C[C@H]3C)n(C)c2cc1C ZINC000028346683 132917911 /nfs/dbraw/zinc/91/79/11/132917911.db2.gz YDUIFVONCBKSRK-OAHLLOKOSA-N 1 2 369.900 3.954 1 0 FHAFLO Cc1[nH]c2ccccc2c1-c1ccnc(N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000072107063 136141813 /nfs/dbraw/zinc/14/18/13/136141813.db2.gz ONUYJQFXGBVWOF-UHFFFAOYSA-N 1 2 370.460 3.655 1 0 FHAFLO C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](n1cc[nH+]c1)[C@H]2O ZINC000005543062 207105420 /nfs/dbraw/zinc/10/54/20/207105420.db2.gz RXLJNRSVCPVTJX-QJDFYSGISA-N 1 2 356.510 3.719 1 0 FHAFLO CC1(C)Oc2cc[nH+]cc2[C@@H](n2nccc2-c2ccc(Cl)cc2)[C@@H]1O ZINC000040863491 208272044 /nfs/dbraw/zinc/27/20/44/208272044.db2.gz IXZUJHOFVXCRRK-MSOLQXFVSA-N 1 2 355.825 3.720 1 0 FHAFLO CS(=O)(=O)Nc1ccc(Nc2cc[nH+]c3ccc4[nH]ccc4c23)cc1 ZINC000006009954 207125460 /nfs/dbraw/zinc/12/54/60/207125460.db2.gz QMKYTDAJTNIVGV-UHFFFAOYSA-N 1 2 352.419 3.831 1 0 FHAFLO O=S(=O)(c1c2cc(Cl)ccc2[nH]c1-n1cc[nH+]c1)c1ccccc1 ZINC000005974649 207125645 /nfs/dbraw/zinc/12/56/45/207125645.db2.gz BKKRUYRLTPWBIG-UHFFFAOYSA-N 1 2 357.822 3.840 1 0 FHAFLO Cc1csc(-c2n[nH]c3c2Cc2cc(CN4CC[NH+](C)CC4)ccc2-3)c1 ZINC000040763163 208268710 /nfs/dbraw/zinc/26/87/10/208268710.db2.gz PYZJVRBLOZTSMS-UHFFFAOYSA-N 1 2 364.518 3.765 1 0 FHAFLO Cc1csc(-c2n[nH]c3c2Cc2cc(C[NH+]4CCN(C)CC4)ccc2-3)c1 ZINC000040763163 208268715 /nfs/dbraw/zinc/26/87/15/208268715.db2.gz PYZJVRBLOZTSMS-UHFFFAOYSA-N 1 2 364.518 3.765 1 0 FHAFLO Cc1csc(-c2[nH]nc3c2Cc2cc(CN4CC[NH+](C)CC4)ccc2-3)c1 ZINC000040763163 208268718 /nfs/dbraw/zinc/26/87/18/208268718.db2.gz PYZJVRBLOZTSMS-UHFFFAOYSA-N 1 2 364.518 3.765 1 0 FHAFLO CC(C)(C)[NH2+]CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000103290705 209252156 /nfs/dbraw/zinc/25/21/56/209252156.db2.gz CDVNDBGJLKLVQF-UHFFFAOYSA-N 1 2 353.418 3.933 1 0 FHAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@H]1c1cccs1)CCCC3 ZINC000103219400 209249098 /nfs/dbraw/zinc/24/90/98/209249098.db2.gz OSRLZNOADVYZGS-INIZCTEOSA-N 1 2 370.474 3.966 1 0 FHAFLO O=c1c2ccccc2n2nc(-c3ccccc3)cc2n1CCCc1[nH]cc[nH+]1 ZINC000096933153 209162637 /nfs/dbraw/zinc/16/26/37/209162637.db2.gz QUNQLGZTQWOWJH-UHFFFAOYSA-N 1 2 369.428 3.672 1 0 FHAFLO CC[N@@H+]1CCc2c(c(C)nn2C(=O)Nc2cccc(C(F)(F)F)c2)C1 ZINC000096917461 209161385 /nfs/dbraw/zinc/16/13/85/209161385.db2.gz WQWSSHSMAMPKCB-UHFFFAOYSA-N 1 2 352.360 3.669 1 0 FHAFLO CC[N@H+]1CCc2c(c(C)nn2C(=O)Nc2cccc(C(F)(F)F)c2)C1 ZINC000096917461 209161388 /nfs/dbraw/zinc/16/13/88/209161388.db2.gz WQWSSHSMAMPKCB-UHFFFAOYSA-N 1 2 352.360 3.669 1 0 FHAFLO C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@@H](n1cc[nH+]c1)C2=O ZINC000005543057 207105068 /nfs/dbraw/zinc/10/50/68/207105068.db2.gz YDDFIFPOTRPTLE-XIKBUJSXSA-N 1 2 354.494 3.927 1 0 FHAFLO COc1cc2c(cc1OC)C[N@@H+]1CCCc3cc(OC)c(OC)cc3[C@H]1C2 ZINC000006403848 207139385 /nfs/dbraw/zinc/13/93/85/207139385.db2.gz TVBRYPWZLXTVSF-GOSISDBHSA-N 1 2 369.461 3.767 1 0 FHAFLO COc1cc2c(cc1OC)C[N@H+]1CCCc3cc(OC)c(OC)cc3[C@H]1C2 ZINC000006403848 207139389 /nfs/dbraw/zinc/13/93/89/207139389.db2.gz TVBRYPWZLXTVSF-GOSISDBHSA-N 1 2 369.461 3.767 1 0 FHAFLO COc1cc2c(cc1O)C[C@H]1c3c(c(Cl)c(O)c(OC)c3-2)CC[N@H+]1C ZINC000038794232 208206534 /nfs/dbraw/zinc/20/65/34/208206534.db2.gz HRPJZDTZANKXQI-LBPRGKRZSA-N 1 2 361.825 3.521 1 0 in-vivo FHAFLO COc1cc2c(cc1O)C[C@H]1c3c(c(Cl)c(O)c(OC)c3-2)CC[N@@H+]1C ZINC000038794232 208206540 /nfs/dbraw/zinc/20/65/40/208206540.db2.gz HRPJZDTZANKXQI-LBPRGKRZSA-N 1 2 361.825 3.521 1 0 in-vivo FHAFLO O=C1OC2(CCN(c3[nH]c4ccc(Cl)cc4[nH+]3)CC2)c2ccccc21 ZINC000040847199 208272424 /nfs/dbraw/zinc/27/24/24/208272424.db2.gz ZMIPLTFCRFYPCJ-UHFFFAOYSA-N 1 2 353.809 3.882 1 0 FHAFLO Cc1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH+]c2c1 ZINC000038157658 136118522 /nfs/dbraw/zinc/11/85/22/136118522.db2.gz FDARYBMECCHJLV-UHFFFAOYSA-N 1 2 361.371 3.612 1 0 FHAFLO Cc1cc2nc([C@H]3CCCO3)n(-c3ccc4c(N)nc(N)[nH+]c4c3)c2cc1C ZINC000103247292 209249666 /nfs/dbraw/zinc/24/96/66/209249666.db2.gz YZUAKSJUXZOMNM-GOSISDBHSA-N 1 2 374.448 3.601 1 0 FHAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@H]1c1cccs1)CCC3 ZINC000103221492 209249338 /nfs/dbraw/zinc/24/93/38/209249338.db2.gz FEQWGUNIXYEPOA-HNNXBMFYSA-N 1 2 356.447 3.575 1 0 FHAFLO CCCCCNc1nc(N[C@H]2CC[C@H](O)CC2)c(-c2ccccn2)c[nH+]1 ZINC000103242192 209248985 /nfs/dbraw/zinc/24/89/85/209248985.db2.gz DBWBCGYTGWUQRF-IYBDPMFKSA-N 1 2 355.486 3.856 1 0 FHAFLO C[C@@H](c1ccc(Cl)cc1)N1Cc2c[nH+]cn2[C@@H](CC2CC2)S1(=O)=O ZINC000062224259 581094961 /nfs/dbraw/zinc/09/49/61/581094961.db2.gz GIBBMQIFJKTBNZ-YVEFUNNKSA-N 1 2 365.886 3.742 1 0 FHAFLO Clc1ccc2[nH]c(-c3ccc(OCC[NH+]4CCOCC4)cc3)nc2c1 ZINC000096282679 209149565 /nfs/dbraw/zinc/14/95/65/209149565.db2.gz MKCZJPWVOINYIU-UHFFFAOYSA-N 1 2 357.841 3.594 1 0 FHAFLO Clc1ccc2nc(-c3ccc(OCC[NH+]4CCOCC4)cc3)[nH]c2c1 ZINC000096282679 209149570 /nfs/dbraw/zinc/14/95/70/209149570.db2.gz MKCZJPWVOINYIU-UHFFFAOYSA-N 1 2 357.841 3.594 1 0 FHAFLO CS(=O)(=O)c1ccc(Nc2c(-c3ccncc3)[nH+]c3ccccn32)cc1 ZINC000040893526 208274778 /nfs/dbraw/zinc/27/47/78/208274778.db2.gz AQCNLTANEHUTQC-UHFFFAOYSA-N 1 2 364.430 3.543 1 0 FHAFLO CCCCCCS(=O)(=O)c1ccc(C(=O)CC[NH+](C)C)c(Cl)c1 ZINC000042920462 208298433 /nfs/dbraw/zinc/29/84/33/208298433.db2.gz BUOFMFBFLRBMKL-UHFFFAOYSA-N 1 2 359.919 3.828 1 0 FHAFLO O=C([C@@H]1C[C@H]1c1ccc(N2CCOCC2)[nH+]c1)C12CC3CC(CC(C3)C1)C2 ZINC000052566034 136124477 /nfs/dbraw/zinc/12/44/77/136124477.db2.gz SUCUNCCEKWWUHL-PGNWRCAKSA-N 1 2 366.505 3.807 1 0 FHAFLO Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@@H+](C)[C@@H]2N3C)cc1 ZINC000013470189 211033851 /nfs/dbraw/zinc/03/38/51/211033851.db2.gz HSSFUESYZZQIIN-CTNGQTDRSA-N 1 2 351.450 3.975 1 0 FHAFLO Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@H+](C)[C@@H]2N3C)cc1 ZINC000013470189 211033854 /nfs/dbraw/zinc/03/38/54/211033854.db2.gz HSSFUESYZZQIIN-CTNGQTDRSA-N 1 2 351.450 3.975 1 0 FHAFLO CCCn1c2ccccc2n(C[C@@H](O)c2ccc(Br)cc2)c1=[NH2+] ZINC000103217937 222326949 /nfs/dbraw/zinc/32/69/49/222326949.db2.gz UXXDYTSWIXXMPH-QGZVFWFLSA-N 1 2 374.282 3.828 1 0 FHAFLO COc1ccc(C[N@H+](CCc2ccccc2)CC(=O)OC(C)(C)C)cc1O ZINC000103277590 222330388 /nfs/dbraw/zinc/33/03/88/222330388.db2.gz QIASRVFIYLFUOO-UHFFFAOYSA-N 1 2 371.477 3.787 1 0 FHAFLO COc1ccc(C[N@@H+](CCc2ccccc2)CC(=O)OC(C)(C)C)cc1O ZINC000103277590 222330390 /nfs/dbraw/zinc/33/03/90/222330390.db2.gz QIASRVFIYLFUOO-UHFFFAOYSA-N 1 2 371.477 3.787 1 0 FHAFLO CCOC(=O)C[NH2+]CCCCCOc1ccc(Cc2ccccc2)cc1 ZINC000013475291 211036134 /nfs/dbraw/zinc/03/61/34/211036134.db2.gz AIFRQNWBMBVYGS-UHFFFAOYSA-N 1 2 355.478 3.979 1 0 FHAFLO OCCN1CC[NH+]([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC1 ZINC000022937816 211372325 /nfs/dbraw/zinc/37/23/25/211372325.db2.gz WVMPJMHWCBRDFH-FPOVZHCZSA-N 1 2 374.887 3.666 1 0 FHAFLO OCCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022937810 211371854 /nfs/dbraw/zinc/37/18/54/211371854.db2.gz ZTECBXOHIVSPQL-CTNGQTDRSA-N 1 2 374.887 3.666 1 0 FHAFLO CCN1CC[N@H+](CC)[C@@H](c2ccc(O)cc2F)[C@H]1c1ccc(O)cc1F ZINC000022925814 211370400 /nfs/dbraw/zinc/37/04/00/211370400.db2.gz QGRHXKBAWSXBSZ-BGYRXZFFSA-N 1 2 362.420 3.816 1 0 FHAFLO CCN1CC[N@@H+](CC)[C@@H](c2ccc(O)cc2F)[C@H]1c1ccc(O)cc1F ZINC000022925814 211370406 /nfs/dbraw/zinc/37/04/06/211370406.db2.gz QGRHXKBAWSXBSZ-BGYRXZFFSA-N 1 2 362.420 3.816 1 0 FHAFLO CCN1CC[N@H+](CC)[C@H](c2ccc(O)cc2F)[C@@H]1c1ccc(O)cc1F ZINC000022925814 211370414 /nfs/dbraw/zinc/37/04/14/211370414.db2.gz QGRHXKBAWSXBSZ-BGYRXZFFSA-N 1 2 362.420 3.816 1 0 FHAFLO CCN1CC[N@@H+](CC)[C@H](c2ccc(O)cc2F)[C@@H]1c1ccc(O)cc1F ZINC000022925814 211370419 /nfs/dbraw/zinc/37/04/19/211370419.db2.gz QGRHXKBAWSXBSZ-BGYRXZFFSA-N 1 2 362.420 3.816 1 0 FHAFLO Cc1cccc(Cl)c1Nc1nc2cc(C(N)=O)ccc2n2c[nH+]cc12 ZINC000013860315 211063187 /nfs/dbraw/zinc/06/31/87/211063187.db2.gz GXAFJIDQFLYLDD-UHFFFAOYSA-N 1 2 351.797 3.687 1 0 FHAFLO CCc1ccsc1-c1nn(CCn2cc[nH+]c2)c(=O)c2ccccc21 ZINC000013600520 211043345 /nfs/dbraw/zinc/04/33/45/211043345.db2.gz XGRUITXUIHATBW-UHFFFAOYSA-N 1 2 350.447 3.584 1 0 FHAFLO Cc1cc2c(cc1OC(=O)Nc1ccccc1)[C@]1(C)CC[N@@H+](C)[C@@H]1N2C ZINC000013470200 211034274 /nfs/dbraw/zinc/03/42/74/211034274.db2.gz XXRVJIACNHMGJG-CTNGQTDRSA-N 1 2 351.450 3.975 1 0 FHAFLO Cc1cc2c(cc1OC(=O)Nc1ccccc1)[C@]1(C)CC[N@H+](C)[C@@H]1N2C ZINC000013470200 211034277 /nfs/dbraw/zinc/03/42/77/211034277.db2.gz XXRVJIACNHMGJG-CTNGQTDRSA-N 1 2 351.450 3.975 1 0 FHAFLO Cc1noc(C)c1C(=O)N1CCC2(CCC[N@@H+](c3ccccc3)C2)CC1 ZINC000004238042 132386628 /nfs/dbraw/zinc/38/66/28/132386628.db2.gz HHXYDJKCWCRQHH-UHFFFAOYSA-N 1 2 353.466 3.814 1 0 FHAFLO Cc1noc(C)c1C(=O)N1CCC2(CCC[N@H+](c3ccccc3)C2)CC1 ZINC000004238042 132386629 /nfs/dbraw/zinc/38/66/29/132386629.db2.gz HHXYDJKCWCRQHH-UHFFFAOYSA-N 1 2 353.466 3.814 1 0 FHAFLO Cc1cccc(NC(=O)Nc2ccc(-c3nn(C)c4nc[nH+]c(N)c34)cc2)c1 ZINC000063539861 212032283 /nfs/dbraw/zinc/03/22/83/212032283.db2.gz CBFGRAMTCIRLOX-UHFFFAOYSA-N 1 2 373.420 3.565 1 0 FHAFLO CCOC(=O)C[C@@H]1c2ccccc2-n2nncc2C[N@H+]1CC1CCCCC1 ZINC000061924177 212028376 /nfs/dbraw/zinc/02/83/76/212028376.db2.gz HNTAWCRCSNTEOO-HXUWFJFHSA-N 1 2 368.481 3.658 3 0 FHAFLO CCOC(=O)C[C@@H]1c2ccccc2-n2nncc2C[N@@H+]1CC1CCCCC1 ZINC000061924177 212028379 /nfs/dbraw/zinc/02/83/79/212028379.db2.gz HNTAWCRCSNTEOO-HXUWFJFHSA-N 1 2 368.481 3.658 3 0 FHAFLO OCCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3cccc(Cl)c32)CC1 ZINC000022937835 211370959 /nfs/dbraw/zinc/37/09/59/211370959.db2.gz HKWOIXRWXXYROZ-QUCCMNQESA-N 1 2 374.887 3.666 1 0 FHAFLO CNc1ccc(Nc2ccc(C(=O)c3c(F)cccc3F)c(N)[nH+]2)cc1 ZINC000014945646 211104245 /nfs/dbraw/zinc/10/42/45/211104245.db2.gz IZPPYCMVKYUPEG-UHFFFAOYSA-N 1 2 354.360 3.958 1 0 FHAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@H]1c1ccccc1)CCCC3 ZINC000013837567 211061141 /nfs/dbraw/zinc/06/11/41/211061141.db2.gz YCDSRUWGEDPILI-SFHVURJKSA-N 1 2 364.445 3.904 1 0 FHAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@@H]1c1ccccc1)CCCC3 ZINC000013837565 211061317 /nfs/dbraw/zinc/06/13/17/211061317.db2.gz YCDSRUWGEDPILI-GOSISDBHSA-N 1 2 364.445 3.904 1 0 FHAFLO CC(=O)N1CCC(c2[nH+]ccn2Cc2ccccc2)(c2ccccc2)CC1 ZINC000096318651 222114642 /nfs/dbraw/zinc/11/46/42/222114642.db2.gz YVGUPZPDDUYAMP-UHFFFAOYSA-N 1 2 359.473 3.860 1 0 FHAFLO [NH3+][C@@H](Cc1ccc(C(F)(F)F)cc1)c1csc(Nc2ncccn2)n1 ZINC000061928496 212028613 /nfs/dbraw/zinc/02/86/13/212028613.db2.gz QDLHEEAZUAHRDY-LBPRGKRZSA-N 1 2 365.384 3.938 3 0 FHAFLO OCCN1CC[NH+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3c2cccc3Cl)CC1 ZINC000022937783 211369991 /nfs/dbraw/zinc/36/99/91/211369991.db2.gz ADWYWJGQPNBBNY-AZUAARDMSA-N 1 2 374.887 3.666 1 0 FHAFLO Cc1c(C(=O)c2ccc(F)cc2)c2ccccc2n1CC[NH+]1CCOCC1 ZINC000013820994 211061654 /nfs/dbraw/zinc/06/16/54/211061654.db2.gz JBOYTZZFBFXRRQ-UHFFFAOYSA-N 1 2 366.436 3.652 1 0 FHAFLO COc1cc(-c2nc(-c3ccc(F)cc3)n(C)n2)ccc1-n1c[nH+]c(C)c1 ZINC000096911121 222139297 /nfs/dbraw/zinc/13/92/97/222139297.db2.gz KUOHWTCUNBPJRP-UHFFFAOYSA-N 1 2 363.396 3.791 1 0 FHAFLO COc1ccc(C(=O)N2CCC3(CC2)CCN(c2cccc[nH+]2)CC3)cc1 ZINC000003955694 536714222 /nfs/dbraw/zinc/71/42/22/536714222.db2.gz YIIOHHJPSDULCE-UHFFFAOYSA-N 1 2 365.477 3.613 1 0 FHAFLO COc1ccc(C(=O)N2CCC3(CCCN(c4cccc[nH+]4)C3)CC2)cc1 ZINC000003955724 536714349 /nfs/dbraw/zinc/71/43/49/536714349.db2.gz IOABFVNEXBMFQW-UHFFFAOYSA-N 1 2 365.477 3.613 1 0 FHAFLO CC(C)C[C@H]1n2c[nH+]cc2CN([C@H](C)c2ccc(Cl)cc2)S1(=O)=O ZINC000058511540 212011996 /nfs/dbraw/zinc/01/19/96/212011996.db2.gz ARJPLPHVQBNIKZ-DYVFJYSZSA-N 1 2 367.902 3.988 1 0 FHAFLO CCCn1c2ccccc2n(C[C@H](O)c2ccc(Br)cc2)c1=[NH2+] ZINC000103217933 222326638 /nfs/dbraw/zinc/32/66/38/222326638.db2.gz UXXDYTSWIXXMPH-KRWDZBQOSA-N 1 2 374.282 3.828 1 0 FHAFLO O=S(=O)(Nc1ccc2ccccc2c1)c1ccc2c(c1)C[NH2+][C@H](CF)C2 ZINC000013581918 211040918 /nfs/dbraw/zinc/04/09/18/211040918.db2.gz HYQXVQXNLSTYDD-IBGZPJMESA-N 1 2 370.449 3.624 1 0 FHAFLO FC(F)(F)c1cccc(N2CCN(C(=S)Nc3cc[nH+]cc3)CC2)c1 ZINC000103254392 132237442 /nfs/dbraw/zinc/23/74/42/132237442.db2.gz AZITUYMXYOKNPR-UHFFFAOYSA-N 1 2 366.412 3.619 1 0 FHAFLO Cc1cccc(N2CC[NH+](Cc3coc(-c4ccc(O)cc4)n3)CC2)c1C ZINC000072186521 136143859 /nfs/dbraw/zinc/14/38/59/136143859.db2.gz PCAKLYVAMLYPSH-UHFFFAOYSA-N 1 2 363.461 3.986 1 0 FHAFLO Cc1[nH+]c(N)cc2c1cc(-c1cnc3c(ccn3C)c1)c(=O)n2C1CCCC1 ZINC000103260631 222329475 /nfs/dbraw/zinc/32/94/75/222329475.db2.gz NDJWGRGPGLHPHE-UHFFFAOYSA-N 1 2 373.460 3.956 1 0 FHAFLO O[C@@H](c1ccc(Cl)cc1)[C@@](O)(Cn1cc[nH+]c1)c1ccc(Cl)cc1 ZINC000026004805 211440752 /nfs/dbraw/zinc/44/07/52/211440752.db2.gz SWBGCNUQZWWMRM-ZWKOTPCHSA-N 1 2 363.244 3.811 1 0 FHAFLO CCc1ccc2c(c1)Sc1ccccc1C[C@H]2N1CC[NH+](CCO)CC1 ZINC000022460979 211350960 /nfs/dbraw/zinc/35/09/60/211350960.db2.gz YJGMFENLTLLHOG-HXUWFJFHSA-N 1 2 368.546 3.607 1 0 FHAFLO Cc1c(C(=O)c2ccccc2F)c2ccccc2n1CC[NH+]1CCOCC1 ZINC000013742544 211055840 /nfs/dbraw/zinc/05/58/40/211055840.db2.gz LBVQZINEINQDHE-UHFFFAOYSA-N 1 2 366.436 3.652 1 0 FHAFLO CN(C(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@H+](C)[C@@H]1N2C)c1ccccc1 ZINC000013470198 211034745 /nfs/dbraw/zinc/03/47/45/211034745.db2.gz JETPGMSWLKMQAI-CTNGQTDRSA-N 1 2 351.450 3.691 1 0 FHAFLO CN(C(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@H+](C)[C@@H]1N2C)c1ccccc1 ZINC000013470198 211034747 /nfs/dbraw/zinc/03/47/47/211034747.db2.gz JETPGMSWLKMQAI-CTNGQTDRSA-N 1 2 351.450 3.691 1 0 FHAFLO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)[C@H]3CCCO3)cc12 ZINC000003894498 132385875 /nfs/dbraw/zinc/38/58/75/132385875.db2.gz KUJPFIKQFDLBJD-LJQANCHMSA-N 1 2 353.466 3.897 1 0 FHAFLO Cc1[nH+]c(N)cc2c1cc(-c1cnc3[nH]ccc3c1)c(=O)n2C1CCCC1 ZINC000103260629 222329365 /nfs/dbraw/zinc/32/93/65/222329365.db2.gz BRZQAAMDZKUIKF-UHFFFAOYSA-N 1 2 359.433 3.946 1 0 FHAFLO CCCC[NH2+]CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000103290703 222331444 /nfs/dbraw/zinc/33/14/44/222331444.db2.gz SVUVLEQILUJWMF-UHFFFAOYSA-N 1 2 353.418 3.934 1 0 FHAFLO Cn1cc[nH+]c1[C@@H]1CCCCN1Cc1nc(-c2ccc(Cl)cc2)no1 ZINC000013594805 220077475 /nfs/dbraw/zinc/07/74/75/220077475.db2.gz UTBVYGQOBOBRPJ-HNNXBMFYSA-N 1 2 357.845 3.851 3 0 FHAFLO Cc1c(C(=O)c2ccc(C)cc2)c2ccccc2n1CC[NH+]1CCOCC1 ZINC000013742542 220091722 /nfs/dbraw/zinc/09/17/22/220091722.db2.gz IXXJXRFQXXILRP-UHFFFAOYSA-N 1 2 362.473 3.821 1 0 FHAFLO Cc1c(C(=O)c2ccccc2C)c2ccccc2n1CC[NH+]1CCOCC1 ZINC000013742540 220091941 /nfs/dbraw/zinc/09/19/41/220091941.db2.gz OOYVTPFUULSOPE-UHFFFAOYSA-N 1 2 362.473 3.821 1 0 FHAFLO CSc1ccc(-c2nn(CCn3cc[nH+]c3)c(=O)c3ccccc32)cc1 ZINC000013600495 220077963 /nfs/dbraw/zinc/07/79/63/220077963.db2.gz TZPJNVWCBSGPDX-UHFFFAOYSA-N 1 2 362.458 3.682 1 0 FHAFLO CN(C)c1ccc(Oc2ccc3c(Cn4cc[nH+]c4)cc(=O)oc3c2)cc1 ZINC000066124331 221242412 /nfs/dbraw/zinc/24/24/12/221242412.db2.gz SPHJXLJIUFXOQM-UHFFFAOYSA-N 1 2 361.401 3.896 1 0 FHAFLO O=C([C@@H]1C[C@@H]1c1ccc(N2CCOCC2)[nH+]c1)C12CC3CC(CC(C3)C1)C2 ZINC000043018893 132950068 /nfs/dbraw/zinc/95/00/68/132950068.db2.gz SUCUNCCEKWWUHL-WBWRFSPCSA-N 1 2 366.505 3.807 1 0 FHAFLO Cc1ccc(C(=O)NCCC2CCCC2)cc1C(=O)Nc1ccc(N)[nH+]c1 ZINC000020148996 581092907 /nfs/dbraw/zinc/09/29/07/581092907.db2.gz CLEGTVIMOPPIBR-UHFFFAOYSA-N 1 2 366.465 3.535 1 0 in-vivo FHAFLO COc1ccc([C@@](O)(Cn2cc[nH+]c2)c2ccc(-c3ccncc3)cc2)cc1 ZINC000000599405 219305477 /nfs/dbraw/zinc/30/54/77/219305477.db2.gz XXVSCXWFPLJIDG-HSZRJFAPSA-N 1 2 371.440 3.890 1 0 FHAFLO Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N@@H+](C)[C@H]1N2C ZINC000013684311 220086323 /nfs/dbraw/zinc/08/63/23/220086323.db2.gz JGAGHIIOCADQOV-PZJWPPBQSA-N 1 2 351.450 3.975 1 0 FHAFLO Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N@H+](C)[C@H]1N2C ZINC000013684311 220086326 /nfs/dbraw/zinc/08/63/26/220086326.db2.gz JGAGHIIOCADQOV-PZJWPPBQSA-N 1 2 351.450 3.975 1 0 FHAFLO CC(C)Nc1nc2sc3c(c2c(=O)o1)CC[N@@H+](Cc1ccccc1)C3 ZINC000013678172 220084434 /nfs/dbraw/zinc/08/44/34/220084434.db2.gz GVAVZHDTBPDDGM-UHFFFAOYSA-N 1 2 355.463 3.628 1 0 FHAFLO CC(C)Nc1nc2sc3c(c2c(=O)o1)CC[N@H+](Cc1ccccc1)C3 ZINC000013678172 220084435 /nfs/dbraw/zinc/08/44/35/220084435.db2.gz GVAVZHDTBPDDGM-UHFFFAOYSA-N 1 2 355.463 3.628 1 0 FHAFLO CCOC(=O)c1c[nH+]c2cc(Cl)c(OC)cc2c1NC[C@@H]1CCCO1 ZINC000020103850 220311890 /nfs/dbraw/zinc/31/18/90/220311890.db2.gz RMTQCPQEBCTRBY-NSHDSACASA-N 1 2 364.829 3.664 3 0 FHAFLO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)C3CCCCC3)cc12 ZINC000003649803 132385545 /nfs/dbraw/zinc/38/55/45/132385545.db2.gz BXVNPOBNVRBOOV-UHFFFAOYSA-N 1 2 353.466 3.899 3 0 FHAFLO O=C(c1cccc(F)c1)N1CCC2(CCCN(c3cccc[nH+]3)C2)CC1 ZINC000003955716 132386072 /nfs/dbraw/zinc/38/60/72/132386072.db2.gz DRDGMKZAKNXKQA-UHFFFAOYSA-N 1 2 353.441 3.744 1 0 FHAFLO CC(C)(O)[C@@H]1CCCN(c2cc(NCc3ccc(Cl)cc3)[nH+]cn2)C1 ZINC000073198244 136149955 /nfs/dbraw/zinc/14/99/55/136149955.db2.gz ZQMCDRFGFVPLBY-OAHLLOKOSA-N 1 2 360.889 3.729 1 0 FHAFLO CC(C)(O)[C@@H]1CCCN(c2cc(NCc3ccc(Cl)cc3)nc[nH+]2)C1 ZINC000073198244 136149956 /nfs/dbraw/zinc/14/99/56/136149956.db2.gz ZQMCDRFGFVPLBY-OAHLLOKOSA-N 1 2 360.889 3.729 1 0 FHAFLO c1ccc2sc(Oc3ccc(OCC[NH+]4CCOCC4)cc3)nc2c1 ZINC000040919289 581091953 /nfs/dbraw/zinc/09/19/53/581091953.db2.gz XHNDRMFJEUDOIJ-UHFFFAOYSA-N 1 2 356.447 3.800 1 0 FHAFLO Cc1[nH+]c2ccc(Cl)cn2c1CN1CCO[C@@H](Cc2ccccc2)C1 ZINC000020255887 220320062 /nfs/dbraw/zinc/32/00/62/220320062.db2.gz QROUPJCWJGLJJP-SFHVURJKSA-N 1 2 355.869 3.740 1 0 FHAFLO COc1cc2[nH+]cc(C(N)=O)c(Nc3ccccc3Cl)c2cc1OC ZINC000040845059 220923577 /nfs/dbraw/zinc/92/35/77/220923577.db2.gz HBWPCUHTARMVOQ-UHFFFAOYSA-N 1 2 357.797 3.748 1 0 FHAFLO O=S(=O)(Nc1cc[nH+]cc1Nc1cccc(Cl)c1)C(F)(F)F ZINC000049554550 221025919 /nfs/dbraw/zinc/02/59/19/221025919.db2.gz YFYONHYUUJDOCL-UHFFFAOYSA-N 1 2 351.737 3.740 1 0 FHAFLO C[C@@H]1Cc2c3cc(F)ccc3[nH]c2[C@]2([NH2+]1)C(=O)Nc1ccc(Cl)cc12 ZINC000049785323 221027791 /nfs/dbraw/zinc/02/77/91/221027791.db2.gz WGILEDPBANVMMK-HOGDKLEQSA-N 1 2 355.800 3.690 1 0 FHAFLO Cc1cc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)[nH+]c1N(C)C ZINC000049035606 221017643 /nfs/dbraw/zinc/01/76/43/221017643.db2.gz WFAWSQOYHNWGQF-GFCCVEGCSA-N 1 2 361.877 3.689 1 0 FHAFLO Cc1[nH+]cn2c1Cn1nc(CC3CC3)nc1-c1cc(Br)ccc1-2 ZINC000049109891 221019733 /nfs/dbraw/zinc/01/97/33/221019733.db2.gz LHDPGSHJSSZMRH-UHFFFAOYSA-N 1 2 370.254 3.516 1 0 FHAFLO Oc1ccc(C(F)(F)F)cc1-c1nc2ccccc2c(N[C@H]2CC[NH2+]C2)n1 ZINC000059278931 221125392 /nfs/dbraw/zinc/12/53/92/221125392.db2.gz WPAHZTDETWKSNN-LBPRGKRZSA-N 1 2 374.366 3.795 1 0 FHAFLO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)NCCC(C)C)cc12 ZINC000004969818 132256226 /nfs/dbraw/zinc/25/62/26/132256226.db2.gz PVXVUJKCLBHIHE-UHFFFAOYSA-N 1 2 372.538 3.712 3 0 FHAFLO Cc1ccc(C)c(N2CC[NH+](Cc3coc(-c4ccc(O)cc4)n3)CC2)c1 ZINC000072184884 136143777 /nfs/dbraw/zinc/14/37/77/136143777.db2.gz LQDBHEPIWLVRGD-UHFFFAOYSA-N 1 2 363.461 3.986 1 0 FHAFLO Cn1cc[nH+]c1[C@H]1CCCCN1Cc1nc(-c2ccc(Cl)cc2)no1 ZINC000013594807 220077327 /nfs/dbraw/zinc/07/73/27/220077327.db2.gz UTBVYGQOBOBRPJ-OAHLLOKOSA-N 1 2 357.845 3.851 3 0 FHAFLO O=c1cc(Cn2cc[nH+]c2)c2ccc(OCc3ccc(F)cc3)cc2o1 ZINC000066122810 221241648 /nfs/dbraw/zinc/24/16/48/221241648.db2.gz WZGIZEPXDDWESO-UHFFFAOYSA-N 1 2 350.349 3.756 1 0 FHAFLO O=C(Oc1ccccc1)N1CCC2(CC1)CCN(c1cccc[nH+]1)CC2 ZINC000003955726 132386147 /nfs/dbraw/zinc/38/61/47/132386147.db2.gz DGOYWYHGDGGHMZ-UHFFFAOYSA-N 1 2 351.450 3.963 1 0 FHAFLO CC(C)(O)[C@H]1CCCN(c2cc(NCc3ccc(Cl)cc3)[nH+]cn2)C1 ZINC000073198245 136149937 /nfs/dbraw/zinc/14/99/37/136149937.db2.gz ZQMCDRFGFVPLBY-HNNXBMFYSA-N 1 2 360.889 3.729 1 0 FHAFLO CC(C)(O)[C@H]1CCCN(c2cc(NCc3ccc(Cl)cc3)nc[nH+]2)C1 ZINC000073198245 136149938 /nfs/dbraw/zinc/14/99/38/136149938.db2.gz ZQMCDRFGFVPLBY-HNNXBMFYSA-N 1 2 360.889 3.729 1 0 FHAFLO O=C(CC12CC3CC(CC(C3)C1)C2)N1C[C@H]2CN(c3cccc[nH+]3)C[C@H]2C1 ZINC000096283285 222110981 /nfs/dbraw/zinc/11/09/81/222110981.db2.gz FGLNLMWPPRTVSQ-VVQVYFJTSA-N 1 2 365.521 3.583 1 0 FHAFLO C[N@@H+]1CCc2c(sc(NC(=O)C3CC3)c2C(=O)c2ccccc2Cl)C1 ZINC000013442729 220067091 /nfs/dbraw/zinc/06/70/91/220067091.db2.gz MCYPZPKNGXNIDO-UHFFFAOYSA-N 1 2 374.893 3.969 1 0 FHAFLO C[N@H+]1CCc2c(sc(NC(=O)C3CC3)c2C(=O)c2ccccc2Cl)C1 ZINC000013442729 220067095 /nfs/dbraw/zinc/06/70/95/220067095.db2.gz MCYPZPKNGXNIDO-UHFFFAOYSA-N 1 2 374.893 3.969 1 0 FHAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@H]1c1ccccc1)CCC3 ZINC000013837589 220097053 /nfs/dbraw/zinc/09/70/53/220097053.db2.gz MLXUDSNEEBJDLN-KRWDZBQOSA-N 1 2 350.418 3.514 1 0 FHAFLO CCOC(=O)c1c[nH+]c2cc(Cl)c(OC)cc2c1NC[C@H]1CCCO1 ZINC000020103852 220313665 /nfs/dbraw/zinc/31/36/65/220313665.db2.gz RMTQCPQEBCTRBY-LLVKDONJSA-N 1 2 364.829 3.664 3 0 FHAFLO O=S(=O)(Nc1cc[nH+]cc1Nc1ccccc1Cl)C(F)(F)F ZINC000049372264 221021704 /nfs/dbraw/zinc/02/17/04/221021704.db2.gz ZLOZBOGSCGGPFN-UHFFFAOYSA-N 1 2 351.737 3.740 1 0 FHAFLO O=C([C@H]1C[C@H]1c1ccc(N2CCOCC2)[nH+]c1)C12CC3CC(CC(C3)C1)C2 ZINC000052566032 136124466 /nfs/dbraw/zinc/12/44/66/136124466.db2.gz SUCUNCCEKWWUHL-SCVCRDHDSA-N 1 2 366.505 3.807 1 0 FHAFLO COc1cc(-n2c[nH+]cc2-c2ccc(N(C)C)cc2)cc(OC)c1OC ZINC000013473115 220068690 /nfs/dbraw/zinc/06/86/90/220068690.db2.gz YLXGYHZPMHNEKX-UHFFFAOYSA-N 1 2 353.422 3.631 1 0 FHAFLO O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1CCn1cc[nH+]c1 ZINC000013600478 220078184 /nfs/dbraw/zinc/07/81/84/220078184.db2.gz NVXXUMBQIPZYQZ-UHFFFAOYSA-N 1 2 364.836 3.537 1 0 FHAFLO C[C@H]1C(=O)C[C@@H](c2ccccc2)N(C(=O)Cn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000071296635 221340978 /nfs/dbraw/zinc/34/09/78/221340978.db2.gz QITUJUVRRULAQB-NYDSKATKSA-N 1 2 373.456 3.803 1 0 FHAFLO O=C(OCC[NH+]1CCOCC1)N1c2ccccc2Sc2ccccc21 ZINC000040934873 136120491 /nfs/dbraw/zinc/12/04/91/136120491.db2.gz ZOQGMRFUDSXPSH-UHFFFAOYSA-N 1 2 356.447 3.758 1 0 FHAFLO COc1cc(-c2nc(C)n(-c3ccc(F)cc3)n2)ccc1-n1c[nH+]c(C)c1 ZINC000096911123 222138808 /nfs/dbraw/zinc/13/88/08/222138808.db2.gz ULDVTZVRDDAQRX-UHFFFAOYSA-N 1 2 363.396 3.885 1 0 FHAFLO C[N@@H+]1C[C@@H](NC(=O)C(C)(C)C)C[C@H]2c3cccc4[nH]c(Cl)c(c43)C[C@H]21 ZINC000013826925 220096586 /nfs/dbraw/zinc/09/65/86/220096586.db2.gz QXOFQMUQMXGKGQ-DETPVDSQSA-N 1 2 359.901 3.696 1 0 FHAFLO C[N@H+]1C[C@@H](NC(=O)C(C)(C)C)C[C@H]2c3cccc4[nH]c(Cl)c(c43)C[C@H]21 ZINC000013826925 220096589 /nfs/dbraw/zinc/09/65/89/220096589.db2.gz QXOFQMUQMXGKGQ-DETPVDSQSA-N 1 2 359.901 3.696 1 0 FHAFLO Nc1nc(N)c2c(Cl)c([S@@](=O)c3ccc4ccccc4c3)ccc2[nH+]1 ZINC000059720562 221126799 /nfs/dbraw/zinc/12/67/99/221126799.db2.gz BCFGAKJLVQWERI-RUZDIDTESA-N 1 2 368.849 3.768 1 0 FHAFLO COc1cc(/C=C/c2nc3ccccc3c(=O)n2C)ccc1-n1c[nH+]c(C)c1 ZINC000066251338 221242600 /nfs/dbraw/zinc/24/26/00/221242600.db2.gz HYVJZZIAHXAHSF-PKNBQFBNSA-N 1 2 372.428 3.607 1 0 FHAFLO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)[C@@H]3CCCO3)cc12 ZINC000003894497 132385809 /nfs/dbraw/zinc/38/58/09/132385809.db2.gz KUJPFIKQFDLBJD-IBGZPJMESA-N 1 2 353.466 3.897 1 0 FHAFLO O=C(Oc1ccccc1)N1CCC2(CCCN(c3cccc[nH+]3)C2)CC1 ZINC000003955976 132386110 /nfs/dbraw/zinc/38/61/10/132386110.db2.gz ALVMYTXDIDVNBL-UHFFFAOYSA-N 1 2 351.450 3.963 1 0 FHAFLO O=c1c2ccccc2c(C(=S)Nc2ccc(Cl)cc2)c2n1CC[NH2+]2 ZINC000101683524 222280797 /nfs/dbraw/zinc/28/07/97/222280797.db2.gz XVASVLUYQGXPJN-UHFFFAOYSA-N 1 2 355.850 3.868 1 0 FHAFLO