smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C)c1/N=N/N1CCCC1 ZINC000000003180 179028456 /nfs/dbraw/zinc/02/84/56/179028456.db2.gz YITHGVRMZYCVSH-BUHFOSPRSA-N 0 0 203.289 3.398 10 10 BGCERN Oc1ccc(/C=C/c2ccccc2)cc1O ZINC000000014988 183266558 /nfs/dbraw/zinc/26/65/58/183266558.db2.gz MLQDDSFDIGRHMD-VOTSOKGWSA-N 0 0 212.248 3.268 10 10 BGCERN Oc1ccc(NCc2ccc(F)cc2)cc1 ZINC000000516842 183276973 /nfs/dbraw/zinc/27/69/73/183276973.db2.gz PMXGOJUOUSHCGI-UHFFFAOYSA-N 0 0 217.243 3.143 10 10 BGCERN CN(C)c1ccc(CNc2ccc(O)cc2)cc1 ZINC000000570766 368570877 /nfs/dbraw/zinc/57/08/77/368570877.db2.gz ZSBCIBIDPRSTHF-UHFFFAOYSA-N 0 0 242.322 3.070 10 10 BGCERN Oc1cccc(-c2ccc(Cl)cc2)c1O ZINC000000896298 560178887 /nfs/dbraw/zinc/17/88/87/560178887.db2.gz DVSRTUCUOATCJD-UHFFFAOYSA-N 0 0 220.655 3.418 10 10 in-vitro BGCERN Oc1ccc2sc3ccccc3c2c1O ZINC000000896366 560178967 /nfs/dbraw/zinc/17/89/67/560178967.db2.gz VKHFOUIAKVUCEF-UHFFFAOYSA-N 0 0 216.261 3.466 10 10 in-vitro BGCERN Oc1ccc2ccc3ccccc3c2c1O ZINC000000901660 560179818 /nfs/dbraw/zinc/17/98/18/560179818.db2.gz RLZZZVKAURTHCP-UHFFFAOYSA-N 0 0 210.232 3.404 10 10 in-vitro BGCERN CSc1ccc(Oc2ccc(N)cn2)cc1 ZINC000001044658 188273445 /nfs/dbraw/zinc/27/34/45/188273445.db2.gz WCDQHLHSSVLKGO-UHFFFAOYSA-N 0 0 232.308 3.178 10 10 BGCERN Nc1ccc(OCCCOc2ccccc2)cc1 ZINC000001555887 181721822 /nfs/dbraw/zinc/72/18/22/181721822.db2.gz VRFDMPWOUWJIKG-UHFFFAOYSA-N 0 0 243.306 3.117 10 10 BGCERN Cc1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000001841234 178371356 /nfs/dbraw/zinc/37/13/56/178371356.db2.gz QKFICTUTRIMBEX-UHFFFAOYSA-N 0 0 224.259 3.061 10 10 in-vivo BGCERN Cc1cc(C(=S)c2ccco2)c(C)o1 ZINC000001852801 383937711 /nfs/dbraw/zinc/93/77/11/383937711.db2.gz XXLAHGKYYUTSPI-UHFFFAOYSA-N 0 0 206.266 3.256 10 10 BGCERN Oc1cccc(-c2ccccc2Cl)c1O ZINC000002047799 183285665 /nfs/dbraw/zinc/28/56/65/183285665.db2.gz SNGROCQMAKYWRE-UHFFFAOYSA-N 0 0 220.655 3.418 10 10 in-vivo BGCERN c1ccc(P2CNc3ccccc3NC2)cc1 ZINC000003159693 187754006 /nfs/dbraw/zinc/75/40/06/187754006.db2.gz FLBYLAFBYGBMTE-UHFFFAOYSA-N 0 0 242.262 3.246 10 10 BGCERN N=C1c2ccccc2-c2ccccc2C1=N ZINC000003872229 181206914 /nfs/dbraw/zinc/20/69/14/181206914.db2.gz ASBFNPBREVZDOE-UHFFFAOYSA-N 0 0 206.248 3.103 10 10 BGCERN CC1=CC(=O)C(=NNc2ccccc2)C(=O)O1 ZINC000003957116 342739868 /nfs/dbraw/zinc/73/98/68/342739868.db2.gz OCZWCAFAOAZFIA-BUHFOSPRSA-N 0 0 230.223 3.069 10 10 BGCERN Cc1cc(N=Nc2cc(C)ccc2O)n[nH]1 ZINC000004066943 372128613 /nfs/dbraw/zinc/12/86/13/372128613.db2.gz SEHUDEGFPDOHDC-FYWRMAATSA-N 0 0 216.244 3.148 10 10 BGCERN Clc1ccc(/N=N/c2ncc[nH]2)cc1 ZINC000004285166 342746015 /nfs/dbraw/zinc/74/60/15/342746015.db2.gz MLYDUQPPEMTRAU-BUHFOSPRSA-N 0 0 206.636 3.479 10 10 BGCERN CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1 ZINC000004654863 560199318 /nfs/dbraw/zinc/19/93/18/560199318.db2.gz YGFAMQHMUSBLBC-UHFFFAOYSA-N 0 0 244.290 3.129 10 10 in-vitro BGCERN CCNc1ccc(Cc2ccc(N)cc2)cc1 ZINC000005139760 170173835 /nfs/dbraw/zinc/17/38/35/170173835.db2.gz DBQGVUZTTWCNDT-UHFFFAOYSA-N 0 0 226.323 3.291 10 10 BGCERN CN(C)c1cccc(NC(=O)c2ccccc2)c1 ZINC000005140654 342758810 /nfs/dbraw/zinc/75/88/10/342758810.db2.gz GBRPJNMWNYUKIU-UHFFFAOYSA-N 0 0 240.306 3.005 10 10 BGCERN CNc1ccccc1NCc1ccccc1 ZINC000005329217 173483112 /nfs/dbraw/zinc/48/31/12/173483112.db2.gz HSILOYXWDFISQM-UHFFFAOYSA-N 0 0 212.296 3.340 10 10 BGCERN Cc1ccc2c3c1noc3-c1ccccc1C2=O ZINC000005418130 178966873 /nfs/dbraw/zinc/96/68/73/178966873.db2.gz ISHVSDMECUSPLX-UHFFFAOYSA-N 0 0 235.242 3.348 10 10 BGCERN OCc1ccc(/N=N/c2ccc(CO)cc2)cc1 ZINC000006092896 183162491 /nfs/dbraw/zinc/16/24/91/183162491.db2.gz GWBHOAAEVUXTGA-FOCLMDBBSA-N 0 0 242.278 3.087 10 10 BGCERN Oc1ccc2cc3ccccc3cc2c1O ZINC000006118861 560205281 /nfs/dbraw/zinc/20/52/81/560205281.db2.gz UTCOUOISVRSLSH-UHFFFAOYSA-N 0 0 210.232 3.404 10 10 in-vitro BGCERN Oc1ccccc1[C@@H]1N=NC2=C(CCCC2)N1O ZINC000006513951 398063317 /nfs/dbraw/zinc/06/33/17/398063317.db2.gz VVRNMSPOYXALKT-CYBMUJFWSA-N 0 0 245.282 3.333 10 10 BGCERN Oc1ccccc1[C@H]1N=NC2=C(CCCC2)N1O ZINC000006513977 398063085 /nfs/dbraw/zinc/06/30/85/398063085.db2.gz VVRNMSPOYXALKT-ZDUSSCGKSA-N 0 0 245.282 3.333 10 10 BGCERN Cc1ccc2c(C=O)c(O)c(O)c(C(C)C)c2c1 ZINC000006522978 342778785 /nfs/dbraw/zinc/77/87/85/342778785.db2.gz IRZGFNNJSDSKMZ-UHFFFAOYSA-N 0 0 244.290 3.495 10 10 BGCERN Cc1ccc2c(c1)C(=O)[C@H]1C=CC(C)C=C1C2=O ZINC000006815540 168132097 /nfs/dbraw/zinc/13/20/97/168132097.db2.gz WAOVEBSYDBALJB-WCQYABFASA-N 0 0 238.286 3.123 10 10 BGCERN CCOc1ccccc1Nc1ccc(N)cc1 ZINC000006870671 170595526 /nfs/dbraw/zinc/59/55/26/170595526.db2.gz AYVQRJZRUZKULX-UHFFFAOYSA-N 0 0 228.295 3.411 10 10 BGCERN CCOc1ccccc1-n1c(C)ccc1C ZINC000006870687 342785199 /nfs/dbraw/zinc/78/51/99/342785199.db2.gz SHOHDXJONMNPHS-UHFFFAOYSA-N 0 0 215.296 3.493 10 10 BGCERN COc1cccc(Nc2ccc(N)cc2)c1 ZINC000007276274 175281108 /nfs/dbraw/zinc/28/11/08/175281108.db2.gz HKUTXVKTVXDDRO-UHFFFAOYSA-N 0 0 214.268 3.021 10 10 BGCERN Cc1cc(Nc2ccc(N)cc2)ccc1F ZINC000007278273 178192526 /nfs/dbraw/zinc/19/25/26/178192526.db2.gz QTVYBKUUSNORMC-UHFFFAOYSA-N 0 0 216.259 3.460 10 10 BGCERN Cc1cc([N+](=O)[O-])ccc1Nc1ccc(N)cc1 ZINC000007278353 178273268 /nfs/dbraw/zinc/27/32/68/178273268.db2.gz YAHBEBRZKFXKJL-UHFFFAOYSA-N 0 0 243.266 3.229 10 10 BGCERN Cc1ccc(C)n1-c1ccc(F)cc1F ZINC000008413395 178509148 /nfs/dbraw/zinc/50/91/48/178509148.db2.gz LWSCVERFHRREJV-UHFFFAOYSA-N 0 0 207.223 3.372 10 10 BGCERN COc1cccc(-n2c(C)ccc2C)c1 ZINC000008413447 175238279 /nfs/dbraw/zinc/23/82/79/175238279.db2.gz GVGRVGMGPYDHOB-UHFFFAOYSA-N 0 0 201.269 3.103 10 10 BGCERN COc1ccc(Nc2ccc(N)cn2)cc1Cl ZINC000008493103 175156251 /nfs/dbraw/zinc/15/62/51/175156251.db2.gz UQCLLCHNSKGLHD-UHFFFAOYSA-N 0 0 249.701 3.069 10 10 BGCERN COc1ccc(Cl)cc1Nc1ccc(N)cn1 ZINC000008493220 175121677 /nfs/dbraw/zinc/12/16/77/175121677.db2.gz UMHMJUVHTLZXRW-UHFFFAOYSA-N 0 0 249.701 3.069 10 10 BGCERN Cc1ccc(C)n1-c1cc(C)c(C)cc1N ZINC000009239633 178102893 /nfs/dbraw/zinc/10/28/93/178102893.db2.gz GSQYLPVNSCCRFT-UHFFFAOYSA-N 0 0 214.312 3.293 10 10 BGCERN Cc1ccc(C)n1-c1ccc(Cl)cc1N ZINC000009239643 342886575 /nfs/dbraw/zinc/88/65/75/342886575.db2.gz ARFMMIHHBUPHIM-UHFFFAOYSA-N 0 0 220.703 3.330 10 10 BGCERN Cc1ccc(C)n1-c1ccc(N)cc1Cl ZINC000009239662 178509549 /nfs/dbraw/zinc/50/95/49/178509549.db2.gz ILFUVIXKULVPCC-UHFFFAOYSA-N 0 0 220.703 3.330 10 10 BGCERN Cc1ccc(C)c(Oc2ccc(N)cn2)c1 ZINC000011730762 384534994 /nfs/dbraw/zinc/53/49/94/384534994.db2.gz JOZKBYSDPAZWLR-UHFFFAOYSA-N 0 0 214.268 3.073 10 10 BGCERN Cc1cccc(C)c1Oc1ccc(N)cn1 ZINC000011730763 179049256 /nfs/dbraw/zinc/04/92/56/179049256.db2.gz WUBPVGHPJVDFBN-UHFFFAOYSA-N 0 0 214.268 3.073 10 10 BGCERN Cc1cc(C)cc(Oc2ccc(N)cn2)c1 ZINC000011730764 344987261 /nfs/dbraw/zinc/98/72/61/344987261.db2.gz BTIQJPILQYRYOM-UHFFFAOYSA-N 0 0 214.268 3.073 10 10 BGCERN CCc1ccc(Oc2ccc(N)cn2)cc1 ZINC000011730767 171827970 /nfs/dbraw/zinc/82/79/70/171827970.db2.gz DIADELNJPGUHKL-UHFFFAOYSA-N 0 0 214.268 3.019 10 10 BGCERN Cc1ccc(OCc2ccc(N)cc2)cc1 ZINC000011804770 384586178 /nfs/dbraw/zinc/58/61/78/384586178.db2.gz XGLAIPYJAYWESH-UHFFFAOYSA-N 0 0 213.280 3.156 10 10 BGCERN CCc1ccc(OCc2ccc(N)cc2)cc1 ZINC000011804771 171827772 /nfs/dbraw/zinc/82/77/72/171827772.db2.gz LLYJUEAHUZWYPK-UHFFFAOYSA-N 0 0 227.307 3.410 10 10 BGCERN Cc1cccc(C)c1OCc1ccc(N)cc1 ZINC000011804773 179048181 /nfs/dbraw/zinc/04/81/81/179048181.db2.gz BJGCZBUCDWDWCC-UHFFFAOYSA-N 0 0 227.307 3.465 10 10 BGCERN Cc1ccc(C)c(OCc2ccc(N)cc2)c1 ZINC000011804774 178491737 /nfs/dbraw/zinc/49/17/37/178491737.db2.gz WWIGFWNXCLREGT-UHFFFAOYSA-N 0 0 227.307 3.465 10 10 BGCERN Cc1cccc(OCc2ccc(N)cc2)c1C ZINC000011804775 188105283 /nfs/dbraw/zinc/10/52/83/188105283.db2.gz MIAKMSOFFPAGML-UHFFFAOYSA-N 0 0 227.307 3.465 10 10 BGCERN Cc1ccc(OCc2ccc(N)cc2)c(C)c1 ZINC000011804777 178815647 /nfs/dbraw/zinc/81/56/47/178815647.db2.gz JBHSXYDVUWUORB-UHFFFAOYSA-N 0 0 227.307 3.465 10 10 BGCERN CCOc1ccccc1OCc1ccc(N)cc1 ZINC000011804800 170597159 /nfs/dbraw/zinc/59/71/59/170597159.db2.gz FBEAMOSWYYBGGR-UHFFFAOYSA-N 0 0 243.306 3.247 10 10 BGCERN Cc1ccccc1OCc1ccc(N)cc1 ZINC000011804808 187760392 /nfs/dbraw/zinc/76/03/92/187760392.db2.gz YOSWSIUBOBOXOK-UHFFFAOYSA-N 0 0 213.280 3.156 10 10 BGCERN Cc1cccc(OCc2ccc(N)cc2)c1 ZINC000011804810 188104719 /nfs/dbraw/zinc/10/47/19/188104719.db2.gz NIMVOLCTPXETDZ-UHFFFAOYSA-N 0 0 213.280 3.156 10 10 BGCERN CCc1cccc(OCc2ccc(N)cc2)c1 ZINC000011804812 171865963 /nfs/dbraw/zinc/86/59/63/171865963.db2.gz XQYKCROSAKHFET-UHFFFAOYSA-N 0 0 227.307 3.410 10 10 BGCERN Nc1ccc(COc2ccc3c(c2)CCC3)cc1 ZINC000011804825 181707307 /nfs/dbraw/zinc/70/73/07/181707307.db2.gz ANONCLPEFCMKML-UHFFFAOYSA-N 0 0 239.318 3.337 10 10 BGCERN COc1cccc(OC)c1Oc1ccc(N)cc1 ZINC000011804881 175282702 /nfs/dbraw/zinc/28/27/02/175282702.db2.gz GZDMCZPLYSTFDG-UHFFFAOYSA-N 0 0 245.278 3.078 10 10 BGCERN COc1ccc(Cl)cc1/N=N/c1ncc[nH]1 ZINC000013719799 175119356 /nfs/dbraw/zinc/11/93/56/175119356.db2.gz IXQGZPLNCYHNKT-CCEZHUSRSA-N 0 0 236.662 3.487 10 10 BGCERN O=C(C(=O)C1CCCCC1)C1CCCCC1 ZINC000014979624 384542020 /nfs/dbraw/zinc/54/20/20/384542020.db2.gz ZWDFMOMBVDVEHE-UHFFFAOYSA-N 0 0 222.328 3.285 10 10 in-vivo BGCERN Nc1ccc(/N=N\c2ccc(Cl)cn2)c(N)c1 ZINC000015776577 342900874 /nfs/dbraw/zinc/90/08/74/342900874.db2.gz WLNTVTDTBKPTCA-MSUUIHNZSA-N 0 0 247.689 3.315 10 10 BGCERN Nc1ccccc1/N=N\c1ccccc1N ZINC000018113904 342931717 /nfs/dbraw/zinc/93/17/17/342931717.db2.gz JJHMECBCPWRGMR-NXVVXOECSA-N 0 0 212.256 3.266 10 10 BGCERN CCN(c1ccccc1)c1ccc(N)cc1 ZINC000019255565 343140964 /nfs/dbraw/zinc/14/09/64/343140964.db2.gz HIWOQWICOFGBEQ-UHFFFAOYSA-N 0 0 212.296 3.427 10 10 BGCERN C[C@@H]1Cc2ccccc2N1c1ccc(N)cc1 ZINC000019263833 176452319 /nfs/dbraw/zinc/45/23/19/176452319.db2.gz UQOPYUJZHVAWLK-LLVKDONJSA-N 0 0 224.307 3.352 10 10 BGCERN C[C@H]1Cc2ccccc2N1c1ccc(N)cc1 ZINC000019263835 177390690 /nfs/dbraw/zinc/39/06/90/177390690.db2.gz UQOPYUJZHVAWLK-NSHDSACASA-N 0 0 224.307 3.352 10 10 BGCERN Cc1cc2ncn(-c3ccc(N)cc3)c2cc1C ZINC000019264787 178304735 /nfs/dbraw/zinc/30/47/35/178304735.db2.gz FUZVHXBFYTWWCN-UHFFFAOYSA-N 0 0 237.306 3.225 10 10 BGCERN CCCOc1ccccc1Oc1ccc(N)cn1 ZINC000019271534 169327705 /nfs/dbraw/zinc/32/77/05/169327705.db2.gz DRXFPWHJNIXDKU-UHFFFAOYSA-N 0 0 244.294 3.245 10 10 BGCERN C[C@@H]1CCCC[C@@H]1OCc1ccc(N)cc1 ZINC000019275608 176082673 /nfs/dbraw/zinc/08/26/73/176082673.db2.gz BHJBUUGLSQKGKC-RISCZKNCSA-N 0 0 219.328 3.364 10 10 BGCERN C[C@H]1CCCC[C@@H]1OCc1ccc(N)cc1 ZINC000019275610 177084274 /nfs/dbraw/zinc/08/42/74/177084274.db2.gz BHJBUUGLSQKGKC-FZMZJTMJSA-N 0 0 219.328 3.364 10 10 BGCERN C[C@@H]1CCCC[C@H]1OCc1ccc(N)cc1 ZINC000019275612 176089917 /nfs/dbraw/zinc/08/99/17/176089917.db2.gz BHJBUUGLSQKGKC-BXUZGUMPSA-N 0 0 219.328 3.364 10 10 BGCERN C[C@H]1CCCC[C@H]1OCc1ccc(N)cc1 ZINC000019275615 177090181 /nfs/dbraw/zinc/09/01/81/177090181.db2.gz BHJBUUGLSQKGKC-SMDDNHRTSA-N 0 0 219.328 3.364 10 10 BGCERN CC1CCC(OCc2ccc(N)cc2)CC1 ZINC000019386662 168168350 /nfs/dbraw/zinc/16/83/50/168168350.db2.gz CGXYFWJWAJDNMB-UHFFFAOYSA-N 0 0 219.328 3.364 10 10 BGCERN Cc1ccc(C)c(C(=O)Nc2ccc(N)cc2)c1 ZINC000019411929 178466884 /nfs/dbraw/zinc/46/68/84/178466884.db2.gz AJCXNTYQAPFGBP-UHFFFAOYSA-N 0 0 240.306 3.138 10 10 BGCERN Cc1cc(C=O)c(C)n1-c1ccc(F)cc1C ZINC000019806634 178080876 /nfs/dbraw/zinc/08/08/76/178080876.db2.gz UUWUKJAHSZNAIA-UHFFFAOYSA-N 0 0 231.270 3.354 10 10 BGCERN CC(=O)Nc1ccccc1Oc1ccc(N)cc1 ZINC000019845755 187252719 /nfs/dbraw/zinc/25/27/19/187252719.db2.gz ONPQJNLZDAZROU-UHFFFAOYSA-N 0 0 242.278 3.020 10 10 BGCERN CC1CCC(Oc2ccc(N)cc2)CC1 ZINC000019845781 188532688 /nfs/dbraw/zinc/53/26/88/188532688.db2.gz HHLHYGSSYDAYMQ-UHFFFAOYSA-N 0 0 205.301 3.226 10 10 BGCERN C[C@@H](Oc1ccc(N)cc1)c1ccccc1 ZINC000019845872 176004998 /nfs/dbraw/zinc/00/49/98/176004998.db2.gz QYAODHFJFSYEMK-LLVKDONJSA-N 0 0 213.280 3.409 10 10 BGCERN C[C@H](Oc1ccc(N)cc1)c1ccccc1 ZINC000019845873 177023524 /nfs/dbraw/zinc/02/35/24/177023524.db2.gz QYAODHFJFSYEMK-NSHDSACASA-N 0 0 213.280 3.409 10 10 BGCERN Cc1cccc(NCc2ccc(O)c(O)c2)c1 ZINC000019877074 179149954 /nfs/dbraw/zinc/14/99/54/179149954.db2.gz KFAAEDSMDIAEDA-UHFFFAOYSA-N 0 0 229.279 3.018 10 10 BGCERN Cc1cccc(NCc2ccc(O)cc2O)c1 ZINC000019877089 179149789 /nfs/dbraw/zinc/14/97/89/179149789.db2.gz DTXBFSJFOHJBDG-UHFFFAOYSA-N 0 0 229.279 3.018 10 10 BGCERN Cc1ccc(NCc2ccc(O)c(O)c2)c(C)c1 ZINC000019877379 178763892 /nfs/dbraw/zinc/76/38/92/178763892.db2.gz JFKGPPHPQSNSSB-UHFFFAOYSA-N 0 0 243.306 3.327 10 10 BGCERN C[C@@H](Nc1ccccc1)c1ccc(O)cc1O ZINC000019879355 175933975 /nfs/dbraw/zinc/93/39/75/175933975.db2.gz LVYXLYCLASBNAC-SNVBAGLBSA-N 0 0 229.279 3.271 10 10 BGCERN Oc1ccc(Cl)cc1CNc1cccnc1 ZINC000019884389 183273772 /nfs/dbraw/zinc/27/37/72/183273772.db2.gz HKYSXUPFQASPMX-UHFFFAOYSA-N 0 0 234.686 3.053 10 10 BGCERN Oc1ccccc1CNc1cc(F)ccc1F ZINC000019907801 183303724 /nfs/dbraw/zinc/30/37/24/183303724.db2.gz IXBLSURJYGEYRV-UHFFFAOYSA-N 0 0 235.233 3.283 10 10 BGCERN Cc1ccc(NCc2ccc(O)cc2O)cc1C ZINC000019920110 178763636 /nfs/dbraw/zinc/76/36/36/178763636.db2.gz DDZRMOSHLLGIFV-UHFFFAOYSA-N 0 0 243.306 3.327 10 10 BGCERN Oc1ccc(CNc2cccc(Cl)c2)cc1O ZINC000019920324 183271728 /nfs/dbraw/zinc/27/17/28/183271728.db2.gz WOFFQMBOKQKKDJ-UHFFFAOYSA-N 0 0 249.697 3.363 10 10 BGCERN Oc1ccc(CNc2cccc(Cl)c2)c(O)c1 ZINC000019920338 183271963 /nfs/dbraw/zinc/27/19/63/183271963.db2.gz AYZMGRHDRAMUGF-UHFFFAOYSA-N 0 0 249.697 3.363 10 10 BGCERN C[C@H](Nc1cccc(F)c1)c1ccc(O)cc1O ZINC000019920757 176936202 /nfs/dbraw/zinc/93/62/02/176936202.db2.gz FKXDZDPQUYPHGV-VIFPVBQESA-N 0 0 247.269 3.410 10 10 BGCERN Oc1ccc(CNc2ccc(Cl)cc2)cc1O ZINC000019921054 183270436 /nfs/dbraw/zinc/27/04/36/183270436.db2.gz MPSGGVIOITZDJZ-UHFFFAOYSA-N 0 0 249.697 3.363 10 10 BGCERN Oc1ccc(CNc2ccc(Cl)cc2)c(O)c1 ZINC000019921077 183271006 /nfs/dbraw/zinc/27/10/06/183271006.db2.gz BVGMIOAAIJIBJR-UHFFFAOYSA-N 0 0 249.697 3.363 10 10 BGCERN Oc1ccc(CNc2ccccc2Cl)cc1O ZINC000019942570 183272173 /nfs/dbraw/zinc/27/21/73/183272173.db2.gz UYUMGRUUBNIWFY-UHFFFAOYSA-N 0 0 249.697 3.363 10 10 BGCERN Oc1ccc(CNc2ccccc2Cl)c(O)c1 ZINC000019942588 183271900 /nfs/dbraw/zinc/27/19/00/183271900.db2.gz WVCAZYGRRVLZBN-UHFFFAOYSA-N 0 0 249.697 3.363 10 10 BGCERN C[C@H](Nc1ccccc1F)c1ccc(O)cc1O ZINC000019944442 176936602 /nfs/dbraw/zinc/93/66/02/176936602.db2.gz LUMIGAISUDGZRY-VIFPVBQESA-N 0 0 247.269 3.410 10 10 BGCERN C[C@@H](Nc1ccccc1F)c1cc(O)ccc1O ZINC000019944521 175933662 /nfs/dbraw/zinc/93/36/62/175933662.db2.gz DTCRFLHYTFZMSU-SECBINFHSA-N 0 0 247.269 3.410 10 10 BGCERN C[C@H](Nc1ccccc1F)c1cc(O)ccc1O ZINC000019944524 176936642 /nfs/dbraw/zinc/93/66/42/176936642.db2.gz DTCRFLHYTFZMSU-VIFPVBQESA-N 0 0 247.269 3.410 10 10 BGCERN Cc1cc(Cl)ccc1Nc1ccc(N)cn1 ZINC000019951051 178068776 /nfs/dbraw/zinc/06/87/76/178068776.db2.gz BMWQFSMRWKIJBD-UHFFFAOYSA-N 0 0 233.702 3.369 10 10 BGCERN Cc1cccc(Nc2ccc(N)cn2)c1C ZINC000019951091 179159196 /nfs/dbraw/zinc/15/91/96/179159196.db2.gz CDHOLCNVFGYUEK-UHFFFAOYSA-N 0 0 213.284 3.024 10 10 BGCERN Nc1ccc(Nc2ccccc2Cl)nc1 ZINC000019951095 181720696 /nfs/dbraw/zinc/72/06/96/181720696.db2.gz WYPMPPCAJDNMGY-UHFFFAOYSA-N 0 0 219.675 3.061 10 10 BGCERN Cc1cccc(C)c1Nc1ccc(N)cn1 ZINC000019951180 179045503 /nfs/dbraw/zinc/04/55/03/179045503.db2.gz UFHKJVHLHIZBLW-UHFFFAOYSA-N 0 0 213.284 3.024 10 10 BGCERN CCc1ccccc1NCc1ccc(O)cc1O ZINC000019956476 171887824 /nfs/dbraw/zinc/88/78/24/171887824.db2.gz HOPDRDBDNSAGKR-UHFFFAOYSA-N 0 0 243.306 3.272 10 10 BGCERN Cc1cc(F)ccc1NCc1ccc(O)c(O)c1 ZINC000019961052 178090085 /nfs/dbraw/zinc/09/00/85/178090085.db2.gz BDRDKPQHWKMCQU-UHFFFAOYSA-N 0 0 247.269 3.157 10 10 BGCERN Cc1cc(F)ccc1NCc1ccc(O)cc1O ZINC000019961096 178089898 /nfs/dbraw/zinc/08/98/98/178089898.db2.gz OXNXMUMQUHFTEN-UHFFFAOYSA-N 0 0 247.269 3.157 10 10 BGCERN Cc1cccc(NCc2ccc(O)c(O)c2)c1C ZINC000019964247 179150126 /nfs/dbraw/zinc/15/01/26/179150126.db2.gz DAOICUAZSCIWLP-UHFFFAOYSA-N 0 0 243.306 3.327 10 10 BGCERN Cc1cccc(NCc2ccc(O)cc2O)c1C ZINC000019964256 179149942 /nfs/dbraw/zinc/14/99/42/179149942.db2.gz ZLHKBSZXQXBLGH-UHFFFAOYSA-N 0 0 243.306 3.327 10 10 BGCERN Cc1ccccc1NCc1ccc(O)c(O)c1 ZINC000019964946 179306236 /nfs/dbraw/zinc/30/62/36/179306236.db2.gz WZUDSVRCTGULGW-UHFFFAOYSA-N 0 0 229.279 3.018 10 10 BGCERN Cc1ccccc1NCc1ccc(O)cc1O ZINC000019964961 179305689 /nfs/dbraw/zinc/30/56/89/179305689.db2.gz RTZYPHAEFKZKFU-UHFFFAOYSA-N 0 0 229.279 3.018 10 10 BGCERN Nc1ccc(COCCc2ccccc2)cc1 ZINC000019967278 342965080 /nfs/dbraw/zinc/96/50/80/342965080.db2.gz HHOGEFOHQNHBSW-UHFFFAOYSA-N 0 0 227.307 3.028 10 10 BGCERN Cc1cccc(COCc2ccc(N)cc2)c1 ZINC000019967283 179103375 /nfs/dbraw/zinc/10/33/75/179103375.db2.gz HCZBBVGFDBULGP-UHFFFAOYSA-N 0 0 227.307 3.294 10 10 BGCERN Cc1ccccc1COCc1ccc(N)cc1 ZINC000019967287 179285356 /nfs/dbraw/zinc/28/53/56/179285356.db2.gz XBMVQLANUIIYMS-UHFFFAOYSA-N 0 0 227.307 3.294 10 10 BGCERN COc1ccc(O)c(CNc2ccc(C)cc2)c1 ZINC000020092791 175159574 /nfs/dbraw/zinc/15/95/74/175159574.db2.gz XVWGBLWTWIBFIM-UHFFFAOYSA-N 0 0 243.306 3.321 10 10 BGCERN Nc1ccc(CN2CCCc3ccccc32)cc1 ZINC000020191874 132330257 /nfs/dbraw/zinc/33/02/57/132330257.db2.gz DKQKBGPQQSLRHO-UHFFFAOYSA-N 0 0 238.334 3.222 10 10 BGCERN Oc1cccc(NCc2cc(Cl)ccc2O)c1 ZINC000020193720 183293039 /nfs/dbraw/zinc/29/30/39/183293039.db2.gz SXFWUVSRJOHCFF-UHFFFAOYSA-N 0 0 249.697 3.363 10 10 BGCERN COc1ccc(/N=N\c2ccc(N)cc2N)cc1 ZINC000020232043 175050782 /nfs/dbraw/zinc/05/07/82/175050782.db2.gz CICOCOPSWDGVSR-MSUUIHNZSA-N 0 0 242.282 3.275 10 10 BGCERN Cc1ccc(Oc2ccc(N)cn2)c(C)c1 ZINC000020278484 384610446 /nfs/dbraw/zinc/61/04/46/384610446.db2.gz CFQWTDXFYBEQJA-UHFFFAOYSA-N 0 0 214.268 3.073 10 10 BGCERN CCc1ccccc1Oc1ccc(N)cn1 ZINC000020278503 385665034 /nfs/dbraw/zinc/66/50/34/385665034.db2.gz YBWOGUYVSITHNI-UHFFFAOYSA-N 0 0 214.268 3.019 10 10 BGCERN Cc1ccccc1CN(C)c1ccc(N)cc1 ZINC000020374400 179272433 /nfs/dbraw/zinc/27/24/33/179272433.db2.gz WFGWDLDFCGGAIA-UHFFFAOYSA-N 0 0 226.323 3.214 10 10 BGCERN Cc1cccc(CN(C)c2ccc(N)cc2)c1 ZINC000020374412 179071482 /nfs/dbraw/zinc/07/14/82/179071482.db2.gz OOSWFSMJZDPPLY-UHFFFAOYSA-N 0 0 226.323 3.214 10 10 BGCERN CCCOc1ccc(Oc2ccc(N)cn2)cc1 ZINC000020473858 169320768 /nfs/dbraw/zinc/32/07/68/169320768.db2.gz VZRHVQGTCVHUFC-UHFFFAOYSA-N 0 0 244.294 3.245 10 10 BGCERN Oc1ccccc1CNc1c(F)cccc1F ZINC000020476267 183303419 /nfs/dbraw/zinc/30/34/19/183303419.db2.gz URGJNTRORJKSPM-UHFFFAOYSA-N 0 0 235.233 3.283 10 10 BGCERN CC(C)c1ccc(COc2cccnc2N)cc1 ZINC000020483550 371287120 /nfs/dbraw/zinc/28/71/20/371287120.db2.gz YBFGPKSMCFOMQS-UHFFFAOYSA-N 0 0 242.322 3.366 10 10 BGCERN C[C@@H]1CCC[C@@H](Oc2ccc(N)cc2)C1 ZINC000020507196 176125042 /nfs/dbraw/zinc/12/50/42/176125042.db2.gz OEQYJVPDDMCIST-ZWNOBZJWSA-N 0 0 205.301 3.226 10 10 BGCERN C[C@H]1CCC[C@@H](Oc2ccc(N)cc2)C1 ZINC000020507197 177123666 /nfs/dbraw/zinc/12/36/66/177123666.db2.gz OEQYJVPDDMCIST-GXFFZTMASA-N 0 0 205.301 3.226 10 10 BGCERN C[C@H]1CCC[C@H](Oc2ccc(N)cc2)C1 ZINC000020507200 177138850 /nfs/dbraw/zinc/13/88/50/177138850.db2.gz OEQYJVPDDMCIST-GWCFXTLKSA-N 0 0 205.301 3.226 10 10 BGCERN COc1ccc(C)cc1Nc1ccc(N)cc1 ZINC000020585387 175078856 /nfs/dbraw/zinc/07/88/56/175078856.db2.gz MGMAKBZKJNULND-UHFFFAOYSA-N 0 0 228.295 3.329 10 10 BGCERN Cc1cc(C=O)c(C)n1-c1ccc(C)cc1F ZINC000021951432 178345066 /nfs/dbraw/zinc/34/50/66/178345066.db2.gz KUIUXOXRGAANND-UHFFFAOYSA-N 0 0 231.270 3.354 10 10 BGCERN Cc1cc(C=O)c(C)n1-c1ccc(C)c(F)c1 ZINC000021952945 178345274 /nfs/dbraw/zinc/34/52/74/178345274.db2.gz HPKFGANMVZVLLB-UHFFFAOYSA-N 0 0 231.270 3.354 10 10 BGCERN Cc1cccc(NC(=O)Nc2ccc(N)cc2)c1 ZINC000021958513 179137374 /nfs/dbraw/zinc/13/73/74/179137374.db2.gz NUQXUZOSYDCITJ-UHFFFAOYSA-N 0 0 241.294 3.221 10 10 BGCERN CC1CCC(Nc2ccccc2N)CC1 ZINC000026513652 168165796 /nfs/dbraw/zinc/16/57/96/168165796.db2.gz SCVWRECCWKQSRJ-UHFFFAOYSA-N 0 0 204.317 3.259 10 10 BGCERN Oc1ccc(-c2nc3ccccc3s2)cc1O ZINC000028567883 183265726 /nfs/dbraw/zinc/26/57/26/183265726.db2.gz JJFUOTLAXRJGLS-UHFFFAOYSA-N 0 0 243.287 3.375 10 10 BGCERN O=C(C(=O)c1ccccc1F)c1ccccc1F ZINC000028713881 384638183 /nfs/dbraw/zinc/63/81/83/384638183.db2.gz UWQCHLREAXYCBW-UHFFFAOYSA-N 0 0 246.212 3.030 10 10 in-vivo BGCERN Oc1cccc(CNc2ccc(Cl)cc2)c1O ZINC000028950801 183291742 /nfs/dbraw/zinc/29/17/42/183291742.db2.gz NEXJGZXJYBCYIO-UHFFFAOYSA-N 0 0 249.697 3.363 10 10 BGCERN COc1ccc(C)cc1-n1c(C)ccc1C ZINC000032013075 175072945 /nfs/dbraw/zinc/07/29/45/175072945.db2.gz PTMVGUXMPMABIM-UHFFFAOYSA-N 0 0 215.296 3.411 10 10 BGCERN c1cc2c(cc1N1CCCCC1)CCCN2 ZINC000032013140 183369478 /nfs/dbraw/zinc/36/94/78/183369478.db2.gz YTGKOVZEXIMCAO-UHFFFAOYSA-N 0 0 216.328 3.035 10 10 BGCERN Cc1ccccc1N(C)Cc1ccc(N)cc1 ZINC000032015223 179294428 /nfs/dbraw/zinc/29/44/28/179294428.db2.gz HJGJBPDLBXHCBH-UHFFFAOYSA-N 0 0 226.323 3.214 10 10 BGCERN Cc1cccc(N(C)Cc2ccc(N)cc2)c1 ZINC000032015224 179117449 /nfs/dbraw/zinc/11/74/49/179117449.db2.gz FNPBLQDVRNCPIX-UHFFFAOYSA-N 0 0 226.323 3.214 10 10 BGCERN COc1ccc(OC)c(-n2c(C)ccc2C)c1 ZINC000032016079 175163795 /nfs/dbraw/zinc/16/37/95/175163795.db2.gz UVJSDMBOXRFDPK-UHFFFAOYSA-N 0 0 231.295 3.111 10 10 BGCERN COc1ccc(-n2c(C)ccc2C)c(OC)c1 ZINC000032016080 175043811 /nfs/dbraw/zinc/04/38/11/175043811.db2.gz QKPNUBFELROWPP-UHFFFAOYSA-N 0 0 231.295 3.111 10 10 BGCERN Oc1ccccc1[C@@H]1Nc2ccccc2CO1 ZINC000032133052 188271851 /nfs/dbraw/zinc/27/18/51/188271851.db2.gz LXNDLUMUXTWGLB-CQSZACIVSA-N 0 0 227.263 3.033 10 10 BGCERN CCOC(=O)C1=C(c2ccccc2)SCC1=O ZINC000032235340 170289265 /nfs/dbraw/zinc/28/92/65/170289265.db2.gz HHZBUAFTFOSISN-UHFFFAOYSA-N 0 0 248.303 3.297 10 10 BGCERN Cc1ccc(/N=N/c2nccn2C)cc1 ZINC000033573482 178361287 /nfs/dbraw/zinc/36/12/87/178361287.db2.gz STLSEJORWJPJGM-BUHFOSPRSA-N 0 0 200.245 3.144 10 10 BGCERN CCc1cccc(Cc2ccc(N)cc2)c1N ZINC000033608998 385254607 /nfs/dbraw/zinc/25/46/07/385254607.db2.gz NKPWHKMEUAGMBZ-UHFFFAOYSA-N 0 0 226.323 3.004 10 10 BGCERN Nc1ccc(Oc2nncc3ccccc32)cc1 ZINC000033940820 343262930 /nfs/dbraw/zinc/26/29/30/343262930.db2.gz PJIGFAISFSRPCH-UHFFFAOYSA-N 0 0 237.262 3.004 10 10 BGCERN Nc1ccc(Cc2nccc3ccccc32)cc1 ZINC000033966702 343263244 /nfs/dbraw/zinc/26/32/44/343263244.db2.gz JYCHBUUMSFZQAE-UHFFFAOYSA-N 0 0 234.302 3.408 10 10 BGCERN Nc1ccc(/N=N/c2ncc([N+](=O)[O-])s2)cc1 ZINC000034050438 343263734 /nfs/dbraw/zinc/26/37/34/343263734.db2.gz RPEDSDYAMLOTPM-OUKQBFOZSA-N 0 0 249.255 3.049 10 10 BGCERN Nc1ccc(OC23CCC(CC2)CC3)cc1 ZINC000034064256 345814995 /nfs/dbraw/zinc/81/49/95/345814995.db2.gz FUPJBGLBTIPIJW-UHFFFAOYSA-N 0 0 217.312 3.370 10 10 BGCERN CC[C@@H](C)SCc1ccc(O)c(O)c1 ZINC000034116652 170767165 /nfs/dbraw/zinc/76/71/65/170767165.db2.gz XZBAFKYWNPEDTR-MRVPVSSYSA-N 0 0 212.314 3.130 10 10 BGCERN CC[C@H](C)SCc1ccc(O)c(O)c1 ZINC000034116653 171356850 /nfs/dbraw/zinc/35/68/50/171356850.db2.gz XZBAFKYWNPEDTR-QMMMGPOBSA-N 0 0 212.314 3.130 10 10 BGCERN Nc1ccc(Oc2cccc(Cl)n2)cc1 ZINC000034200652 346223973 /nfs/dbraw/zinc/22/39/73/346223973.db2.gz RLSYBKOPTFTOCE-UHFFFAOYSA-N 0 0 220.659 3.110 10 10 BGCERN COc1ccc(/C=C/c2ccc(O)c(O)c2)cc1 ZINC000034218440 175048142 /nfs/dbraw/zinc/04/81/42/175048142.db2.gz TVQUCCIFVFNBAV-NSCUHMNNSA-N 0 0 242.274 3.277 10 10 BGCERN Cc1ccccc1CCc1ccc(N)cc1 ZINC000034258600 179267603 /nfs/dbraw/zinc/26/76/03/179267603.db2.gz LHEWIRXZUIKQDH-UHFFFAOYSA-N 0 0 211.308 3.362 10 10 BGCERN Oc1cccc([C@@H]2C[C@H]3CC[C@@H]2C3)c1O ZINC000034388858 183294060 /nfs/dbraw/zinc/29/40/60/183294060.db2.gz DWWJNUSFHLSDSW-IQJOONFLSA-N 0 0 204.269 3.001 10 10 BGCERN Oc1cccc([C@H]2C[C@H]3CC[C@@H]2C3)c1O ZINC000034388859 183293779 /nfs/dbraw/zinc/29/37/79/183293779.db2.gz DWWJNUSFHLSDSW-NGZCFLSTSA-N 0 0 204.269 3.001 10 10 BGCERN O=C1c2[nH]c3ccccc3c2-c2ccccc2C1=O ZINC000034395884 345824472 /nfs/dbraw/zinc/82/44/72/345824472.db2.gz KHVOABYNKATKFM-UHFFFAOYSA-N 0 0 247.253 3.214 10 10 BGCERN Cc1cc2c(n1-c1ccccn1)CCCC2 ZINC000034428205 178292726 /nfs/dbraw/zinc/29/27/26/178292726.db2.gz YDSBTDMKCRJHFY-UHFFFAOYSA-N 0 0 212.296 3.060 10 10 BGCERN Cc1ccccc1NC(=O)Nc1ccc(N)cc1 ZINC000034428909 179300828 /nfs/dbraw/zinc/30/08/28/179300828.db2.gz IKKHARPCQKJHIQ-UHFFFAOYSA-N 0 0 241.294 3.221 10 10 BGCERN Nc1ccc(CCOCc2ccccc2)cc1 ZINC000034432082 181704873 /nfs/dbraw/zinc/70/48/73/181704873.db2.gz PKBVJJFVIFPKOB-UHFFFAOYSA-N 0 0 227.307 3.028 10 10 BGCERN O=C(C(=O)C1CCCCC1)c1ccccc1 ZINC000034485092 345834974 /nfs/dbraw/zinc/83/49/74/345834974.db2.gz SXWHGXSLUFFBJY-UHFFFAOYSA-N 0 0 216.280 3.019 10 10 BGCERN CC[C@H](C)c1ccc(S(=O)(=O)[N-][N+]#N)cc1 ZINC000034669589 171410382 /nfs/dbraw/zinc/41/03/82/171410382.db2.gz DQWKETWEMKOZIP-QMMMGPOBSA-N 0 0 239.300 3.199 10 10 BGCERN O=C(c1cccc2c1NCC2)c1ccccc1F ZINC000034722613 182680312 /nfs/dbraw/zinc/68/03/12/182680312.db2.gz PXRIJARNJIAUMV-UHFFFAOYSA-N 0 0 241.265 3.025 10 10 BGCERN Nc1cccc(Cl)c1NC1CCCC1 ZINC000034939560 181744638 /nfs/dbraw/zinc/74/46/38/181744638.db2.gz GUFHJQIOZCFERE-UHFFFAOYSA-N 0 0 210.708 3.277 10 10 BGCERN C[C@@H]1CCCC[C@@H]1Nc1ccc(N)cc1 ZINC000034939604 176081446 /nfs/dbraw/zinc/08/14/46/176081446.db2.gz JDAREGMFZSXSLW-MFKMUULPSA-N 0 0 204.317 3.259 10 10 BGCERN C[C@@H]1CCCC[C@H]1Nc1ccc(N)cc1 ZINC000034939606 176089558 /nfs/dbraw/zinc/08/95/58/176089558.db2.gz JDAREGMFZSXSLW-ZWNOBZJWSA-N 0 0 204.317 3.259 10 10 BGCERN CC1CCC(Nc2ccc(N)cc2)CC1 ZINC000034939626 168165274 /nfs/dbraw/zinc/16/52/74/168165274.db2.gz KTWYLOBZULZDIV-UHFFFAOYSA-N 0 0 204.317 3.259 10 10 BGCERN COc1ccc(Nc2ccc(N)cc2)c(OC)c1 ZINC000034964395 175156270 /nfs/dbraw/zinc/15/62/70/175156270.db2.gz PENAIJPPMSGFPQ-UHFFFAOYSA-N 0 0 244.294 3.030 10 10 BGCERN COc1ccc(Nc2ccc(N)cc2)cc1OC ZINC000034964487 175156304 /nfs/dbraw/zinc/15/63/04/175156304.db2.gz ZRUYVLXQPCTGRG-UHFFFAOYSA-N 0 0 244.294 3.030 10 10 BGCERN COc1cc(Nc2ccc(N)cc2)cc(OC)c1 ZINC000034964499 187421524 /nfs/dbraw/zinc/42/15/24/187421524.db2.gz IUDUMGZXWKMCQP-UHFFFAOYSA-N 0 0 244.294 3.030 10 10 BGCERN COc1ccc(OC)c(Nc2ccc(N)cc2)c1 ZINC000034964521 175167012 /nfs/dbraw/zinc/16/70/12/175167012.db2.gz DEHMGTLJBTYSFM-UHFFFAOYSA-N 0 0 244.294 3.030 10 10 BGCERN CCCCCn1ccc2cc(N)ccc21 ZINC000034978300 343142564 /nfs/dbraw/zinc/14/25/64/343142564.db2.gz IXJNWNGBPWGHEH-UHFFFAOYSA-N 0 0 202.301 3.414 10 10 BGCERN COc1cc(OC)cc(-n2c(C)ccc2C)c1 ZINC000035120106 188098533 /nfs/dbraw/zinc/09/85/33/188098533.db2.gz KRQMNWRNDPZUJQ-UHFFFAOYSA-N 0 0 231.295 3.111 10 10 BGCERN Cc1ccc(C)n1-c1cc(F)cc(F)c1 ZINC000035120979 343142380 /nfs/dbraw/zinc/14/23/80/343142380.db2.gz LFNSUPKYOILNNV-UHFFFAOYSA-N 0 0 207.223 3.372 10 10 BGCERN C[C@@H]1CCC[C@H](C)N1C(=O)Nc1ccc(N)cc1 ZINC000035407991 177116220 /nfs/dbraw/zinc/11/62/20/177116220.db2.gz UHPWITKSGQTPNQ-PHIMTYICSA-N 0 0 247.342 3.064 10 10 BGCERN C[C@H]1CCC[C@H](C)N1C(=O)Nc1ccc(N)cc1 ZINC000035407993 177131550 /nfs/dbraw/zinc/13/15/50/177131550.db2.gz UHPWITKSGQTPNQ-QWRGUYRKSA-N 0 0 247.342 3.064 10 10 BGCERN C[C@@H]1CCC[C@@H](C)N1C(=O)Nc1ccc(N)cc1 ZINC000035407995 176115248 /nfs/dbraw/zinc/11/52/48/176115248.db2.gz UHPWITKSGQTPNQ-GHMZBOCLSA-N 0 0 247.342 3.064 10 10 BGCERN C[C@@H]1CCCC[C@@H]1OC(=O)Nc1ccc(N)cc1 ZINC000035408281 176082790 /nfs/dbraw/zinc/08/27/90/176082790.db2.gz RSNIYGMARAJLJD-MFKMUULPSA-N 0 0 248.326 3.396 10 10 BGCERN C[C@H]1CCCC[C@@H]1OC(=O)Nc1ccc(N)cc1 ZINC000035408284 177083236 /nfs/dbraw/zinc/08/32/36/177083236.db2.gz RSNIYGMARAJLJD-GWCFXTLKSA-N 0 0 248.326 3.396 10 10 BGCERN C[C@@H]1CCCC[C@H]1OC(=O)Nc1ccc(N)cc1 ZINC000035408287 176089293 /nfs/dbraw/zinc/08/92/93/176089293.db2.gz RSNIYGMARAJLJD-ZWNOBZJWSA-N 0 0 248.326 3.396 10 10 BGCERN C[C@H]1CCCC[C@H]1OC(=O)Nc1ccc(N)cc1 ZINC000035408290 177089520 /nfs/dbraw/zinc/08/95/20/177089520.db2.gz RSNIYGMARAJLJD-GXFFZTMASA-N 0 0 248.326 3.396 10 10 BGCERN CC1CCC(OC(=O)Nc2ccc(N)cc2)CC1 ZINC000035408334 168166868 /nfs/dbraw/zinc/16/68/68/168166868.db2.gz CTBODEOWTYPJTD-UHFFFAOYSA-N 0 0 248.326 3.396 10 10 BGCERN CC(C)CCCOC(=O)Nc1ccc(N)cc1 ZINC000035408372 166818193 /nfs/dbraw/zinc/81/81/93/166818193.db2.gz ZSFFWZBKYRVBKF-UHFFFAOYSA-N 0 0 236.315 3.254 10 10 BGCERN CCC(C)(C)OC(=O)Nc1ccc(N)cc1 ZINC000035408375 168303487 /nfs/dbraw/zinc/30/34/87/168303487.db2.gz IVRCFWSOSZSSCE-UHFFFAOYSA-N 0 0 222.288 3.006 10 10 BGCERN CCCCCCOC(=O)Nc1ccc(N)cc1 ZINC000035408377 168671356 /nfs/dbraw/zinc/67/13/56/168671356.db2.gz UOTWPNIHUZLICM-UHFFFAOYSA-N 0 0 236.315 3.398 10 10 BGCERN C[C@@H]1CCC[C@H](OC(=O)Nc2ccc(N)cc2)C1 ZINC000035408382 176145970 /nfs/dbraw/zinc/14/59/70/176145970.db2.gz JYPUNPYJYHSBDK-MFKMUULPSA-N 0 0 248.326 3.396 10 10 BGCERN C[C@H]1CCC[C@H](OC(=O)Nc2ccc(N)cc2)C1 ZINC000035408384 177137968 /nfs/dbraw/zinc/13/79/68/177137968.db2.gz JYPUNPYJYHSBDK-GWCFXTLKSA-N 0 0 248.326 3.396 10 10 BGCERN C[C@@H]1CCC[C@@H](OC(=O)Nc2ccc(N)cc2)C1 ZINC000035408387 176125150 /nfs/dbraw/zinc/12/51/50/176125150.db2.gz JYPUNPYJYHSBDK-ZWNOBZJWSA-N 0 0 248.326 3.396 10 10 BGCERN NNc1ccc(/N=N/c2ccccc2)cc1 ZINC000035576429 358003968 /nfs/dbraw/zinc/00/39/68/358003968.db2.gz NRAKUCGQFMPCMX-FOCLMDBBSA-N 0 0 212.256 3.388 10 10 BGCERN Cc1cc(Nc2ccc(N)cc2)nc(C(C)C)n1 ZINC000035663812 178191408 /nfs/dbraw/zinc/19/14/08/178191408.db2.gz WAOCWUAUWQGXHF-UHFFFAOYSA-N 0 0 242.326 3.234 10 10 BGCERN Nc1ccc(CCn2ccc3ccccc32)cc1 ZINC000035677252 181705561 /nfs/dbraw/zinc/70/55/61/181705561.db2.gz VZLLBWHZDAHJLG-UHFFFAOYSA-N 0 0 236.318 3.466 10 10 BGCERN Nc1ccc(CCOc2ccccc2F)cc1 ZINC000035677300 181705932 /nfs/dbraw/zinc/70/59/32/181705932.db2.gz HGTPSMRABFIGPW-UHFFFAOYSA-N 0 0 231.270 3.029 10 10 BGCERN Cc1cccc(OCCc2ccc(N)cc2)c1 ZINC000035677308 179169999 /nfs/dbraw/zinc/16/99/99/179169999.db2.gz ABWFUNRWCMFLNA-UHFFFAOYSA-N 0 0 227.307 3.199 10 10 BGCERN Cc1ccccc1OCCc1ccc(N)cc1 ZINC000035677309 179311977 /nfs/dbraw/zinc/31/19/77/179311977.db2.gz DKWJJDXHIYUXRN-UHFFFAOYSA-N 0 0 227.307 3.199 10 10 BGCERN Nc1ccc(CCOc2ccc(F)cc2)cc1 ZINC000035677310 181704852 /nfs/dbraw/zinc/70/48/52/181704852.db2.gz LWRLVVQXNXIKID-UHFFFAOYSA-N 0 0 231.270 3.029 10 10 BGCERN Nc1ccc(CCOc2cccc(F)c2)cc1 ZINC000035677317 181704584 /nfs/dbraw/zinc/70/45/84/181704584.db2.gz RILPNEXMYVXTNN-UHFFFAOYSA-N 0 0 231.270 3.029 10 10 BGCERN CC1CCC(OCCc2ccc(N)cc2)CC1 ZINC000035677341 168168359 /nfs/dbraw/zinc/16/83/59/168168359.db2.gz XAGRKDTUNNZIKQ-UHFFFAOYSA-N 0 0 233.355 3.407 10 10 BGCERN C[C@@H]1CCCC[C@@H]1OCCc1ccc(N)cc1 ZINC000035677351 176082668 /nfs/dbraw/zinc/08/26/68/176082668.db2.gz ZOKQBFLIBYLVRA-DOMZBBRYSA-N 0 0 233.355 3.407 10 10 BGCERN C[C@H]1CCCC[C@@H]1OCCc1ccc(N)cc1 ZINC000035677352 177084498 /nfs/dbraw/zinc/08/44/98/177084498.db2.gz ZOKQBFLIBYLVRA-WFASDCNBSA-N 0 0 233.355 3.407 10 10 BGCERN C[C@@H]1CCCC[C@H]1OCCc1ccc(N)cc1 ZINC000035677353 176090488 /nfs/dbraw/zinc/09/04/88/176090488.db2.gz ZOKQBFLIBYLVRA-IUODEOHRSA-N 0 0 233.355 3.407 10 10 BGCERN C[C@H]1CCCC[C@H]1OCCc1ccc(N)cc1 ZINC000035677354 177089710 /nfs/dbraw/zinc/08/97/10/177089710.db2.gz ZOKQBFLIBYLVRA-SWLSCSKDSA-N 0 0 233.355 3.407 10 10 BGCERN C[C@@H]1CCC[C@H](OCCc2ccc(N)cc2)C1 ZINC000035677401 176146059 /nfs/dbraw/zinc/14/60/59/176146059.db2.gz YTFWFGURBKBSIC-DOMZBBRYSA-N 0 0 233.355 3.407 10 10 BGCERN C[C@H]1CCC[C@H](OCCc2ccc(N)cc2)C1 ZINC000035677402 177137951 /nfs/dbraw/zinc/13/79/51/177137951.db2.gz YTFWFGURBKBSIC-WFASDCNBSA-N 0 0 233.355 3.407 10 10 BGCERN C[C@@H]1CCC[C@@H](OCCc2ccc(N)cc2)C1 ZINC000035677403 176125428 /nfs/dbraw/zinc/12/54/28/176125428.db2.gz YTFWFGURBKBSIC-IUODEOHRSA-N 0 0 233.355 3.407 10 10 BGCERN C[C@H](Nc1c(N)cccc1Cl)C1CC1 ZINC000035733454 342757814 /nfs/dbraw/zinc/75/78/14/342757814.db2.gz DVKVIDAPYIIXOR-ZETCQYMHSA-N 0 0 210.708 3.133 10 10 BGCERN C[C@@H](Nc1c(N)cccc1Cl)C1CC1 ZINC000035733455 342757773 /nfs/dbraw/zinc/75/77/73/342757773.db2.gz DVKVIDAPYIIXOR-SSDOTTSWSA-N 0 0 210.708 3.133 10 10 BGCERN C[C@H](Nc1ccc(N)cc1)c1ccco1 ZINC000035739209 176933183 /nfs/dbraw/zinc/93/31/83/176933183.db2.gz ZBSDGCRTKWCSAX-VIFPVBQESA-N 0 0 202.257 3.035 10 10 BGCERN Cc1ccc(O)c2c1[C@@H](C)C[C@@H]2Nc1cn[nH]c1 ZINC000035763783 178805483 /nfs/dbraw/zinc/80/54/83/178805483.db2.gz QFJCENVLDJNTBB-ONGXEEELSA-N 0 0 243.310 3.084 10 10 BGCERN Cc1ccc(O)c2c1[C@@H](C)C[C@H]2Nc1cn[nH]c1 ZINC000035763785 178805473 /nfs/dbraw/zinc/80/54/73/178805473.db2.gz QFJCENVLDJNTBB-GXSJLCMTSA-N 0 0 243.310 3.084 10 10 BGCERN Nc1ccc(N2CCC[C@H]2c2cccnc2)cc1 ZINC000036132052 343681930 /nfs/dbraw/zinc/68/19/30/343681930.db2.gz MZYOCLHLKZTBKJ-HNNXBMFYSA-N 0 0 239.322 3.005 10 10 BGCERN Nc1ccc(N2CCC[C@@H]2c2cccnc2)cc1 ZINC000036132054 343681835 /nfs/dbraw/zinc/68/18/35/343681835.db2.gz MZYOCLHLKZTBKJ-OAHLLOKOSA-N 0 0 239.322 3.005 10 10 BGCERN CNc1ccccc1C(=O)c1cccs1 ZINC000036439007 343000015 /nfs/dbraw/zinc/00/00/15/343000015.db2.gz XZOWXRDPSAZWHJ-UHFFFAOYSA-N 0 0 217.293 3.021 10 10 BGCERN Nc1ccc(OCCSCc2ccco2)cc1 ZINC000036672206 181721017 /nfs/dbraw/zinc/72/10/17/181721017.db2.gz GWYLFMPGFAGWHS-UHFFFAOYSA-N 0 0 249.335 3.174 10 10 BGCERN CC(C)CSCCOc1ccc(N)cc1 ZINC000036672213 187249926 /nfs/dbraw/zinc/24/99/26/187249926.db2.gz OZLYZUBGXLPPBK-UHFFFAOYSA-N 0 0 225.357 3.037 10 10 BGCERN Cc1n[nH]c(C)c1N[C@H](C)c1cc(C)ccc1O ZINC000036734262 178803392 /nfs/dbraw/zinc/80/33/92/178803392.db2.gz SPRWHIQANZVMQD-SECBINFHSA-N 0 0 245.326 3.214 10 10 BGCERN Cc1n[nH]c(C)c1N[C@@H](C)c1cc(C)ccc1O ZINC000036734263 178805341 /nfs/dbraw/zinc/80/53/41/178805341.db2.gz SPRWHIQANZVMQD-VIFPVBQESA-N 0 0 245.326 3.214 10 10 BGCERN Cc1n[nH]c(C)c1N[C@H](C)c1ccc(C)cc1O ZINC000036734502 178851732 /nfs/dbraw/zinc/85/17/32/178851732.db2.gz KZQHDUFYYZJOSL-SECBINFHSA-N 0 0 245.326 3.214 10 10 BGCERN Nc1ccc(OCc2cccc(F)c2F)cc1 ZINC000036888317 343326216 /nfs/dbraw/zinc/32/62/16/343326216.db2.gz DRMRAFXGNSJGKJ-UHFFFAOYSA-N 0 0 235.233 3.126 10 10 BGCERN Cc1occc1-c1cc(N)n(-c2ccccc2)n1 ZINC000036923946 180534728 /nfs/dbraw/zinc/53/47/28/180534728.db2.gz CXYHDGPDEDEURJ-UHFFFAOYSA-N 0 0 239.278 3.023 10 10 BGCERN Oc1ccccc1CNc1cccnc1Cl ZINC000036982681 183304097 /nfs/dbraw/zinc/30/40/97/183304097.db2.gz CUPOGJOBSSDRCZ-UHFFFAOYSA-N 0 0 234.686 3.053 10 10 BGCERN Oc1ccc(NCc2cc(F)ccc2F)cc1 ZINC000037131759 183274538 /nfs/dbraw/zinc/27/45/38/183274538.db2.gz ZQHYZYRIGIOMJK-UHFFFAOYSA-N 0 0 235.233 3.283 10 10 BGCERN Oc1ccc(NCc2ccc(F)cc2F)cc1 ZINC000037131805 183276935 /nfs/dbraw/zinc/27/69/35/183276935.db2.gz TYEXGEVSAQGVCX-UHFFFAOYSA-N 0 0 235.233 3.283 10 10 BGCERN COc1cccc(CNc2ccc(O)cc2)c1 ZINC000037131809 175269061 /nfs/dbraw/zinc/26/90/61/175269061.db2.gz OEWZNDJOIVRVOS-UHFFFAOYSA-N 0 0 229.279 3.013 10 10 BGCERN Oc1ccc(NCc2cccc(F)c2)cc1 ZINC000037131812 183276072 /nfs/dbraw/zinc/27/60/72/183276072.db2.gz VIYUGBRWNAUBAG-UHFFFAOYSA-N 0 0 217.243 3.143 10 10 BGCERN Cc1ccccc1CNc1ccc(O)cc1 ZINC000037131815 179285254 /nfs/dbraw/zinc/28/52/54/179285254.db2.gz JDQPQDFNQWMQHK-UHFFFAOYSA-N 0 0 213.280 3.313 10 10 BGCERN Oc1ccc(NCc2c(F)cccc2F)cc1 ZINC000037131820 183274471 /nfs/dbraw/zinc/27/44/71/183274471.db2.gz JJARTEZCYXKRRP-UHFFFAOYSA-N 0 0 235.233 3.283 10 10 BGCERN Oc1ccc(NCc2ccc(F)c(F)c2)cc1 ZINC000037131821 183276166 /nfs/dbraw/zinc/27/61/66/183276166.db2.gz QWUXMSFAPDMLJU-UHFFFAOYSA-N 0 0 235.233 3.283 10 10 BGCERN Oc1ccc(NCc2cc(Cl)ccc2O)cc1 ZINC000037132131 183275476 /nfs/dbraw/zinc/27/54/76/183275476.db2.gz BOJOBESRUJEBOB-UHFFFAOYSA-N 0 0 249.697 3.363 10 10 BGCERN Oc1ccc(NCc2ccccc2F)cc1 ZINC000037132206 183277028 /nfs/dbraw/zinc/27/70/28/183277028.db2.gz QBFDWIVMMSZJJX-UHFFFAOYSA-N 0 0 217.243 3.143 10 10 BGCERN C[C@@H]1CCC[C@@H](Nc2ccccc2N)C1 ZINC000037254880 343143840 /nfs/dbraw/zinc/14/38/40/343143840.db2.gz HFBZBDMNIYFFBO-GHMZBOCLSA-N 0 0 204.317 3.259 10 10 BGCERN CCOc1cccc(CNc2ccc(O)cc2)c1 ZINC000037678906 170579995 /nfs/dbraw/zinc/57/99/95/170579995.db2.gz JAJWNNZNSLXXNP-UHFFFAOYSA-N 0 0 243.306 3.403 10 10 BGCERN CC(C)SCCCOc1ccc(N)cc1 ZINC000037685494 167322142 /nfs/dbraw/zinc/32/21/42/167322142.db2.gz IUZYFMAMMNBYCJ-UHFFFAOYSA-N 0 0 225.357 3.179 10 10 BGCERN Nc1ccc(Oc2ncnc3ccccc32)cc1 ZINC000037715789 343352289 /nfs/dbraw/zinc/35/22/89/343352289.db2.gz GYJZPQSHBCEUDA-UHFFFAOYSA-N 0 0 237.262 3.004 10 10 BGCERN Cc1cccc2oc(Cc3ccc(N)cc3)nc21 ZINC000038052799 179232755 /nfs/dbraw/zinc/23/27/55/179232755.db2.gz ZUUSTOKLJADBKD-UHFFFAOYSA-N 0 0 238.290 3.309 10 10 BGCERN Cc1cc(C)cc(COc2ccc(N)cc2)c1 ZINC000038055404 343143465 /nfs/dbraw/zinc/14/34/65/343143465.db2.gz UHLRSDWTWTVHNA-UHFFFAOYSA-N 0 0 227.307 3.465 10 10 BGCERN COc1ccc(C)cc1COc1ccc(N)cc1 ZINC000038055547 175076361 /nfs/dbraw/zinc/07/63/61/175076361.db2.gz BGQAPLAWDCQZFZ-UHFFFAOYSA-N 0 0 243.306 3.165 10 10 BGCERN Nc1ccc(Oc2ccc(F)cc2[N+](=O)[O-])cc1 ZINC000038056383 181723794 /nfs/dbraw/zinc/72/37/94/181723794.db2.gz BHSVGCLAYGXMII-UHFFFAOYSA-N 0 0 248.213 3.108 10 10 BGCERN Nc1ccc(Oc2ccc([N+](=O)[O-])cc2F)cc1 ZINC000038056392 181723411 /nfs/dbraw/zinc/72/34/11/181723411.db2.gz AZASMYYYYRAJJR-UHFFFAOYSA-N 0 0 248.213 3.108 10 10 BGCERN Cc1cc([N+](=O)[O-])ccc1Oc1ccc(N)cc1 ZINC000038056393 178272182 /nfs/dbraw/zinc/27/21/82/178272182.db2.gz HNROYUHSJLZXCC-UHFFFAOYSA-N 0 0 244.250 3.278 10 10 BGCERN Cc1cc(Oc2ccc(N)cc2)ccc1[N+](=O)[O-] ZINC000038056400 178214657 /nfs/dbraw/zinc/21/46/57/178214657.db2.gz PVPOSTZBSCRQPU-UHFFFAOYSA-N 0 0 244.250 3.278 10 10 BGCERN Cc1ccc(Oc2ccc(N)cc2)c([N+](=O)[O-])c1 ZINC000038056440 178821214 /nfs/dbraw/zinc/82/12/14/178821214.db2.gz RBAIVSLYJGAOBO-UHFFFAOYSA-N 0 0 244.250 3.278 10 10 BGCERN Nc1ccc(Oc2nc3ccccc3o2)cc1 ZINC000038056455 181724275 /nfs/dbraw/zinc/72/42/75/181724275.db2.gz MCQYHZVIZDWZLQ-UHFFFAOYSA-N 0 0 226.235 3.202 10 10 BGCERN C[C@@H](c1ccccc1O)N(C)C(=O)C1CCCC1 ZINC000038089458 176025255 /nfs/dbraw/zinc/02/52/55/176025255.db2.gz GLGKBQQPCFWTFG-NSHDSACASA-N 0 0 247.338 3.102 10 10 BGCERN C[C@H](c1ccccc1O)N(C)C(=O)C1CCCC1 ZINC000038089459 177043199 /nfs/dbraw/zinc/04/31/99/177043199.db2.gz GLGKBQQPCFWTFG-LLVKDONJSA-N 0 0 247.338 3.102 10 10 BGCERN CCC(CC)C(=O)N(C)[C@@H](C)c1ccccc1O ZINC000038089526 168332242 /nfs/dbraw/zinc/33/22/42/168332242.db2.gz DEWTYMCXUFDVLY-NSHDSACASA-N 0 0 249.354 3.348 10 10 BGCERN CCC(CC)C(=O)N(C)[C@H](C)c1ccccc1O ZINC000038089527 168333210 /nfs/dbraw/zinc/33/32/10/168333210.db2.gz DEWTYMCXUFDVLY-LLVKDONJSA-N 0 0 249.354 3.348 10 10 BGCERN CC/C=C(\C)C(=O)N(C)[C@@H](C)c1ccccc1O ZINC000038089596 167830973 /nfs/dbraw/zinc/83/09/73/167830973.db2.gz KTHQCNJPUIISEE-OBIHZWKSSA-N 0 0 247.338 3.268 10 10 BGCERN C/C=C/C=C/C(=O)N(C)[C@@H](C)c1ccccc1O ZINC000038089622 187262474 /nfs/dbraw/zinc/26/24/74/187262474.db2.gz QSTAHTFSEXZTDH-IEWZSIQBSA-N 0 0 245.322 3.044 10 10 BGCERN C[C@@H](c1ccccc1O)N(C)C(=O)CC(C)(C)C ZINC000038089632 176025620 /nfs/dbraw/zinc/02/56/20/176025620.db2.gz OOWNMOBPJDJDPS-NSHDSACASA-N 0 0 249.354 3.348 10 10 BGCERN C[C@H](c1ccccc1O)N(C)C(=O)CC(C)(C)C ZINC000038089633 177042326 /nfs/dbraw/zinc/04/23/26/177042326.db2.gz OOWNMOBPJDJDPS-LLVKDONJSA-N 0 0 249.354 3.348 10 10 BGCERN CCC[C@@H](C)C(=O)N(C)[C@@H](C)c1ccccc1O ZINC000038089692 169347170 /nfs/dbraw/zinc/34/71/70/169347170.db2.gz OCAZSFUASJERAP-NEPJUHHUSA-N 0 0 249.354 3.348 10 10 BGCERN CCC[C@@H](C)C(=O)N(C)[C@H](C)c1ccccc1O ZINC000038089694 169347291 /nfs/dbraw/zinc/34/72/91/169347291.db2.gz OCAZSFUASJERAP-VXGBXAGGSA-N 0 0 249.354 3.348 10 10 BGCERN Oc1cccc(-c2ccc3ccccc3n2)c1O ZINC000038302634 183286021 /nfs/dbraw/zinc/28/60/21/183286021.db2.gz ICCXBEIMPOMWON-UHFFFAOYSA-N 0 0 237.258 3.313 10 10 BGCERN CCCCSCc1ccc(O)c(O)c1 ZINC000038417121 343374694 /nfs/dbraw/zinc/37/46/94/343374694.db2.gz PSXICKZTCIRLIC-UHFFFAOYSA-N 0 0 212.314 3.131 10 10 BGCERN Oc1ccc2oc(-c3ccc(O)c(O)c3)cc2c1 ZINC000038436541 183285671 /nfs/dbraw/zinc/28/56/71/183285671.db2.gz ZMJFCBVYWJHZIA-UHFFFAOYSA-N 0 0 242.230 3.217 10 10 BGCERN CC[C@@H]([NH3+])c1cc(Cl)cc(Cl)c1[O-] ZINC000038531454 388404922 /nfs/dbraw/zinc/40/49/22/388404922.db2.gz DDTPTCVSSGSJDU-MRVPVSSYSA-N 0 0 220.099 3.109 10 10 BGCERN Oc1cc2cc3ccccc3cc2cc1O ZINC000038846441 183262182 /nfs/dbraw/zinc/26/21/82/183262182.db2.gz SQDFOJVTBNMUSB-UHFFFAOYSA-N 0 0 210.232 3.404 10 10 BGCERN CCCn1ccc2cc3c(cc21)CCN3 ZINC000039018401 358217120 /nfs/dbraw/zinc/21/71/20/358217120.db2.gz CLNUAVFSLYQINX-UHFFFAOYSA-N 0 0 200.285 3.019 10 10 BGCERN Cc1ccc(-c2ccccc2)c(O)c1O ZINC000039096149 178326995 /nfs/dbraw/zinc/32/69/95/178326995.db2.gz BCCRQVKNFNTTAR-UHFFFAOYSA-N 0 0 200.237 3.073 10 10 BGCERN CCn1ccnc1/N=N\c1ccccc1 ZINC000039100624 358214683 /nfs/dbraw/zinc/21/46/83/358214683.db2.gz RPECJHRXDVSBLM-YPKPFQOOSA-N 0 0 200.245 3.318 10 10 BGCERN CCc1ccccc1/N=N\C1=NCCS1 ZINC000039102143 384103190 /nfs/dbraw/zinc/10/31/90/384103190.db2.gz NDELPEDUJRYWPG-YPKPFQOOSA-N 0 0 219.313 3.436 10 10 BGCERN CCc1ccsc1-c1ccc(O)c(O)c1 ZINC000039109390 171905432 /nfs/dbraw/zinc/90/54/32/171905432.db2.gz VXLXQOMDQVQQLA-UHFFFAOYSA-N 0 0 220.293 3.389 10 10 in-vivo BGCERN Cc1ccc(NNc2ccc(N)cc2)cc1 ZINC000039109408 343385009 /nfs/dbraw/zinc/38/50/09/343385009.db2.gz LTFDTVIYRKUTRC-UHFFFAOYSA-N 0 0 213.284 3.016 10 10 BGCERN Cc1ccc(NN=C2C=CC(=O)C(N)=N2)cc1 ZINC000039111084 178361532 /nfs/dbraw/zinc/36/15/32/178361532.db2.gz SOXDVMAFIXEKPX-FOCLMDBBSA-N 0 0 228.255 3.093 10 10 BGCERN Cc1cc(O)c(O)c(-c2ccccc2)c1C ZINC000039119120 178197133 /nfs/dbraw/zinc/19/71/33/178197133.db2.gz XAGGATIVVBSVFP-UHFFFAOYSA-N 0 0 214.264 3.382 10 10 BGCERN C/C(=C\CO)c1ccc2c(c1)CCCN2C(C)C ZINC000039151508 368404911 /nfs/dbraw/zinc/40/49/11/368404911.db2.gz LMEKQGNMQPKNJS-MDWZMJQESA-N 0 0 245.366 3.243 10 10 BGCERN Cc1cc2c(c(C(=O)c3ccccc3)c1)NCC2 ZINC000039170866 343386795 /nfs/dbraw/zinc/38/67/95/343386795.db2.gz RVDBMPOJMWGUOH-UHFFFAOYSA-N 0 0 237.302 3.194 10 10 BGCERN Nc1ccc(CCC(=O)c2ccccc2)cc1 ZINC000039193451 181704901 /nfs/dbraw/zinc/70/49/01/181704901.db2.gz PRMMVGRTGBFVOY-UHFFFAOYSA-N 0 0 225.291 3.084 10 10 BGCERN CN(C)c1ccc(/C=C/Br)cc1 ZINC000039387390 538969677 /nfs/dbraw/zinc/96/96/77/538969677.db2.gz UBHUZTDZYCCKLP-BQYQJAHWSA-N 0 0 226.117 3.118 10 10 BGCERN ClC1=NCc2cc(N3CCCCC3)ccc2N1 ZINC000039645084 368404656 /nfs/dbraw/zinc/40/46/56/368404656.db2.gz ZNQDZQUMTDKHGI-UHFFFAOYSA-N 0 0 249.745 3.006 10 10 BGCERN Oc1ccccc1CNc1cccc(F)c1F ZINC000040229922 183303130 /nfs/dbraw/zinc/30/31/30/183303130.db2.gz PEQHPBAAQWGQCE-UHFFFAOYSA-N 0 0 235.233 3.283 10 10 BGCERN COc1ccc(/C=C/c2cccc(O)c2O)cc1 ZINC000040567919 175048202 /nfs/dbraw/zinc/04/82/02/175048202.db2.gz AMPZCHVZULVFFS-VMPITWQZSA-N 0 0 242.274 3.277 10 10 BGCERN Nc1ccc(Sc2nccs2)c(F)c1 ZINC000040676447 373592706 /nfs/dbraw/zinc/59/27/06/373592706.db2.gz QFGQAMKNMIUMGP-UHFFFAOYSA-N 0 0 226.301 3.016 10 10 BGCERN Cc1cc(N)ccc1Sc1nccs1 ZINC000040676452 178108167 /nfs/dbraw/zinc/10/81/67/178108167.db2.gz TUYKYEORVFWZAI-UHFFFAOYSA-N 0 0 222.338 3.185 10 10 BGCERN Cc1ccc(Sc2nccs2)c(N)c1 ZINC000040676454 388423816 /nfs/dbraw/zinc/42/38/16/388423816.db2.gz CNUIRQBXSNTNDI-UHFFFAOYSA-N 0 0 222.338 3.185 10 10 BGCERN Cc1cc(Sc2nccs2)ccc1N ZINC000040676465 178219121 /nfs/dbraw/zinc/21/91/21/178219121.db2.gz OESJSJYHZXEMRV-UHFFFAOYSA-N 0 0 222.338 3.185 10 10 BGCERN Nc1c(F)cccc1Sc1nccs1 ZINC000040676493 181670118 /nfs/dbraw/zinc/67/01/18/181670118.db2.gz BMXUYGNTUWWENS-UHFFFAOYSA-N 0 0 226.301 3.016 10 10 BGCERN Nc1cc(F)cc(Sc2nccs2)c1 ZINC000040676495 187264298 /nfs/dbraw/zinc/26/42/98/187264298.db2.gz CPYCDMJWANBHOF-UHFFFAOYSA-N 0 0 226.301 3.016 10 10 BGCERN Oc1ccc(-c2ccc(Cl)s2)cc1O ZINC000040834051 183263955 /nfs/dbraw/zinc/26/39/55/183263955.db2.gz FNNUQXJUIYAJSL-UHFFFAOYSA-N 0 0 226.684 3.480 10 10 BGCERN Cc1ccc(-c2ccc(O)c(O)c2)s1 ZINC000040835498 178325743 /nfs/dbraw/zinc/32/57/43/178325743.db2.gz ORRCSGZNNYBHGN-UHFFFAOYSA-N 0 0 206.266 3.135 10 10 BGCERN COc1ccc(CNc2cccc(C)c2)c(O)c1 ZINC000040905586 187264191 /nfs/dbraw/zinc/26/41/91/187264191.db2.gz NWIAHMFDOZRJHQ-UHFFFAOYSA-N 0 0 243.306 3.321 10 10 BGCERN COc1ccc(CNc2ccccc2)c(O)c1 ZINC000040905595 188118178 /nfs/dbraw/zinc/11/81/78/188118178.db2.gz RUYNMMUKODNSBW-UHFFFAOYSA-N 0 0 229.279 3.013 10 10 BGCERN COc1ccc(CNc2cccc(F)c2)c(O)c1 ZINC000040905762 187264704 /nfs/dbraw/zinc/26/47/04/187264704.db2.gz RLWHEOJIKYVHJF-UHFFFAOYSA-N 0 0 247.269 3.152 10 10 BGCERN COc1ccc(CNc2ccc(F)cc2)c(O)c1 ZINC000040905773 187264126 /nfs/dbraw/zinc/26/41/26/187264126.db2.gz DPGDCOHJVDOJRV-UHFFFAOYSA-N 0 0 247.269 3.152 10 10 BGCERN COc1ccc(CNc2ccc(C)cc2)c(O)c1 ZINC000040905840 188118544 /nfs/dbraw/zinc/11/85/44/188118544.db2.gz DJBNMNIUBWVYJJ-UHFFFAOYSA-N 0 0 243.306 3.321 10 10 BGCERN CC[C@@H](C)n1nc(-c2ccoc2C)cc1N ZINC000040931456 170809741 /nfs/dbraw/zinc/80/97/41/170809741.db2.gz MCBZNTZOLHBAHF-MRVPVSSYSA-N 0 0 219.288 3.005 10 10 BGCERN CC[C@H](C)n1nc(-c2ccoc2C)cc1N ZINC000040931458 171417102 /nfs/dbraw/zinc/41/71/02/171417102.db2.gz MCBZNTZOLHBAHF-QMMMGPOBSA-N 0 0 219.288 3.005 10 10 BGCERN Oc1cccc(-c2nc3ccccc3s2)c1O ZINC000040980027 183288261 /nfs/dbraw/zinc/28/82/61/183288261.db2.gz CVGZLLNIXZEHRM-UHFFFAOYSA-N 0 0 243.287 3.375 10 10 BGCERN Cc1cccc(NCc2cccc(O)c2O)c1 ZINC000041116201 179149889 /nfs/dbraw/zinc/14/98/89/179149889.db2.gz IKOXNSFESFCQOK-UHFFFAOYSA-N 0 0 229.279 3.018 10 10 BGCERN Oc1cccc(CNc2cccc(Cl)c2)c1O ZINC000041116373 183291819 /nfs/dbraw/zinc/29/18/19/183291819.db2.gz KWUJHWKZBFTAPD-UHFFFAOYSA-N 0 0 249.697 3.363 10 10 BGCERN Oc1cccc(CNc2ccccc2Cl)c1O ZINC000041116389 183291039 /nfs/dbraw/zinc/29/10/39/183291039.db2.gz VSSDUVBGUXKEJH-UHFFFAOYSA-N 0 0 249.697 3.363 10 10 BGCERN CCc1ccccc1NCc1cccc(O)c1O ZINC000041116427 171889045 /nfs/dbraw/zinc/88/90/45/171889045.db2.gz RNBCAEPAEUEZHX-UHFFFAOYSA-N 0 0 243.306 3.272 10 10 BGCERN Cc1cc(F)ccc1NCc1cccc(O)c1O ZINC000041116434 178089433 /nfs/dbraw/zinc/08/94/33/178089433.db2.gz FACOAGFSNIYPII-UHFFFAOYSA-N 0 0 247.269 3.157 10 10 BGCERN Cc1cccc(NCc2cccc(O)c2O)c1C ZINC000041116452 179149901 /nfs/dbraw/zinc/14/99/01/179149901.db2.gz YDEHLBGMCADVRZ-UHFFFAOYSA-N 0 0 243.306 3.327 10 10 BGCERN Cc1ccccc1NCc1cccc(O)c1O ZINC000041116460 179306234 /nfs/dbraw/zinc/30/62/34/179306234.db2.gz BABYUSSREMVVAC-UHFFFAOYSA-N 0 0 229.279 3.018 10 10 BGCERN CCn1c(C)ccc1-c1cccc(OC)c1 ZINC000041228271 172137552 /nfs/dbraw/zinc/13/75/52/172137552.db2.gz FFRRDCOEDVKKGF-UHFFFAOYSA-N 0 0 215.296 3.492 10 10 BGCERN CCn1c(C)ccc1-c1ccc(OC)cc1 ZINC000041228273 172137556 /nfs/dbraw/zinc/13/75/56/172137556.db2.gz XRKNDZURJXVEDI-UHFFFAOYSA-N 0 0 215.296 3.492 10 10 BGCERN Cc1cccc(OCCNc2ccc(N)cc2)c1 ZINC000041286900 179169371 /nfs/dbraw/zinc/16/93/71/179169371.db2.gz CXWRBGYKPRCXES-UHFFFAOYSA-N 0 0 242.322 3.068 10 10 BGCERN CC(=O)c1cnc(-c2ccc(N(C)C)cc2)s1 ZINC000041297630 166486151 /nfs/dbraw/zinc/48/61/51/166486151.db2.gz MDBOOCDATZFZSM-UHFFFAOYSA-N 0 0 246.335 3.079 10 10 BGCERN Nc1cc(F)c(Sc2nccs2)c(F)c1 ZINC000041663879 181686190 /nfs/dbraw/zinc/68/61/90/181686190.db2.gz WHIXYLGGMZXVMW-UHFFFAOYSA-N 0 0 244.291 3.155 10 10 BGCERN CC(C)C[C@H](C)N(C)C(=O)Nc1ccc(N)cc1 ZINC000042593792 187266266 /nfs/dbraw/zinc/26/62/66/187266266.db2.gz VTRFVKXKXYTLQR-NSHDSACASA-N 0 0 249.358 3.167 10 10 BGCERN C[C@@H](Cc1ccsc1)Nc1ccc(N)cc1 ZINC000042599214 175776588 /nfs/dbraw/zinc/77/65/88/175776588.db2.gz VFJBVFBTPXAUSR-JTQLQIEISA-N 0 0 232.352 3.373 10 10 BGCERN C[C@@H]1c2ccsc2CCN1c1ccc(N)cc1 ZINC000042740416 132352628 /nfs/dbraw/zinc/35/26/28/132352628.db2.gz UJEAXUXYEPBWOH-SNVBAGLBSA-N 0 0 244.363 3.454 10 10 BGCERN C[C@H]1c2ccsc2CCN1c1ccc(N)cc1 ZINC000042740419 132352623 /nfs/dbraw/zinc/35/26/23/132352623.db2.gz UJEAXUXYEPBWOH-JTQLQIEISA-N 0 0 244.363 3.454 10 10 BGCERN Oc1cccc2c1C[N@H+](Cc1cccs1)CC2 ZINC000043082620 183297260 /nfs/dbraw/zinc/29/72/60/183297260.db2.gz RUFGWASEQYRJHR-UHFFFAOYSA-N 0 0 245.347 3.012 10 10 BGCERN Oc1ccc(NCc2ccc(O)c(Cl)c2)cc1 ZINC000043479774 183276286 /nfs/dbraw/zinc/27/62/86/183276286.db2.gz FIQYQUWYMOTSPP-UHFFFAOYSA-N 0 0 249.697 3.363 10 10 BGCERN C[C@@H](CCc1ccco1)Nc1ccccc1N ZINC000044389045 175688431 /nfs/dbraw/zinc/68/84/31/175688431.db2.gz XFTRVCMIYYXRNL-NSHDSACASA-N 0 0 230.311 3.295 10 10 BGCERN C[C@H](CCc1ccco1)Nc1ccccc1N ZINC000044389048 176642390 /nfs/dbraw/zinc/64/23/90/176642390.db2.gz XFTRVCMIYYXRNL-LLVKDONJSA-N 0 0 230.311 3.295 10 10 BGCERN CC1(Nc2ccc(N)cc2)CCCCC1 ZINC000045042149 168063863 /nfs/dbraw/zinc/06/38/63/168063863.db2.gz LBVDNYVHIGREML-UHFFFAOYSA-N 0 0 204.317 3.404 10 10 BGCERN Cc1nc2ccc(/N=N\N(C)C)cc2s1 ZINC000045237029 180086981 /nfs/dbraw/zinc/08/69/81/180086981.db2.gz RRUCTVXONWCGIJ-SEYXRHQNSA-N 0 0 220.301 3.165 10 10 BGCERN Cc1nc2cc(/N=N\N(C)C)ccc2s1 ZINC000045237030 180075438 /nfs/dbraw/zinc/07/54/38/180075438.db2.gz QJLSITJKRJSCEE-SEYXRHQNSA-N 0 0 220.301 3.165 10 10 BGCERN Clc1cccc(/N=N/N2CCCC2)c1 ZINC000045261874 358410324 /nfs/dbraw/zinc/41/03/24/358410324.db2.gz RULOESMZZJSNBD-OUKQBFOZSA-N 0 0 209.680 3.435 10 10 BGCERN Clc1ccc(/N=N/N2CCCC2)cc1 ZINC000045285557 180577880 /nfs/dbraw/zinc/57/78/80/180577880.db2.gz KCFLRHSUYJDABM-OUKQBFOZSA-N 0 0 209.680 3.435 10 10 BGCERN Cc1ccc([C@@H](C)Nc2ccc(N)cc2)o1 ZINC000049193963 178851684 /nfs/dbraw/zinc/85/16/84/178851684.db2.gz HFKFUIDWPMRXOK-SNVBAGLBSA-N 0 0 216.284 3.343 10 10 BGCERN CC(C)c1nc(COc2ccc(N)cc2)cs1 ZINC000049277539 167666156 /nfs/dbraw/zinc/66/61/56/167666156.db2.gz MJCMGPQYSGEVSJ-UHFFFAOYSA-N 0 0 248.351 3.428 10 10 BGCERN COCc1ccccc1-n1c(C)ccc1C ZINC000049511340 174633434 /nfs/dbraw/zinc/63/34/34/174633434.db2.gz GSJGVFLTRIPWEE-UHFFFAOYSA-N 0 0 215.296 3.241 10 10 BGCERN COc1ccc(NCc2ccccc2O)cc1C ZINC000049528244 175152145 /nfs/dbraw/zinc/15/21/45/175152145.db2.gz UFGWRXMGFCJNRP-UHFFFAOYSA-N 0 0 243.306 3.321 10 10 BGCERN COc1ccc(-n2c(C)cc(C=O)c2C)cc1C ZINC000049530882 175044280 /nfs/dbraw/zinc/04/42/80/175044280.db2.gz WUCBBGQIZSBOKD-UHFFFAOYSA-N 0 0 243.306 3.224 10 10 BGCERN C[C@H](O)c1ccccc1NCc1ccccc1O ZINC000049542072 177018201 /nfs/dbraw/zinc/01/82/01/177018201.db2.gz DRFQUDZRMAEQKI-NSHDSACASA-N 0 0 243.306 3.058 10 10 BGCERN C[C@@H](O)c1ccccc1NCc1ccccc1O ZINC000049542073 176000182 /nfs/dbraw/zinc/00/01/82/176000182.db2.gz DRFQUDZRMAEQKI-LLVKDONJSA-N 0 0 243.306 3.058 10 10 BGCERN COc1cc(F)ccc1-n1c(C)cc(C=O)c1C ZINC000049568518 174994105 /nfs/dbraw/zinc/99/41/05/174994105.db2.gz NYDFZZHBCJTMBW-UHFFFAOYSA-N 0 0 247.269 3.054 10 10 BGCERN Cc1ccc([C@@H]2C=CCCC2)c(O)c1O ZINC000049583175 178870727 /nfs/dbraw/zinc/87/07/27/178870727.db2.gz SBTKCQSEXFOUOM-SNVBAGLBSA-N 0 0 204.269 3.230 10 10 BGCERN Cc1ccc(COc2ccc(N)cc2)cc1C ZINC000049668430 188481290 /nfs/dbraw/zinc/48/12/90/188481290.db2.gz AKUYGRKCGHHVTP-UHFFFAOYSA-N 0 0 227.307 3.465 10 10 BGCERN CC(C)Oc1ccc(N2CCC(=O)C[C@H]2C)cc1 ZINC000049710125 534997202 /nfs/dbraw/zinc/99/72/02/534997202.db2.gz MIWVNJFKTNMPNH-GFCCVEGCSA-N 0 0 247.338 3.032 10 10 BGCERN CC(C)Oc1ccc(N2CCC(=O)C[C@@H]2C)cc1 ZINC000049710126 534997179 /nfs/dbraw/zinc/99/71/79/534997179.db2.gz MIWVNJFKTNMPNH-LBPRGKRZSA-N 0 0 247.338 3.032 10 10 BGCERN Cc1cc(O)c(O)c([C@H]2C=CCCC2)c1 ZINC000049807421 178197920 /nfs/dbraw/zinc/19/79/20/178197920.db2.gz CTAHCJZEZUISLM-JTQLQIEISA-N 0 0 204.269 3.230 10 10 BGCERN Cc1cc(O)c(O)c([C@@H]2C=CCCC2)c1 ZINC000049807424 178197544 /nfs/dbraw/zinc/19/75/44/178197544.db2.gz CTAHCJZEZUISLM-SNVBAGLBSA-N 0 0 204.269 3.230 10 10 BGCERN Cc1cc(O)c(O)cc1[C@H]1C=CCCC1 ZINC000049807847 178197335 /nfs/dbraw/zinc/19/73/35/178197335.db2.gz YFYPRRCWURVSRL-JTQLQIEISA-N 0 0 204.269 3.230 10 10 BGCERN Cc1cc(O)c(O)cc1[C@@H]1C=CCCC1 ZINC000049807848 178197657 /nfs/dbraw/zinc/19/76/57/178197657.db2.gz YFYPRRCWURVSRL-SNVBAGLBSA-N 0 0 204.269 3.230 10 10 BGCERN Cc1cc(O)c(O)cc1C1CCCCC1 ZINC000049808195 178197409 /nfs/dbraw/zinc/19/74/09/178197409.db2.gz ZMBNPTDCGXFREP-UHFFFAOYSA-N 0 0 206.285 3.454 10 10 BGCERN COc1ccc(N(C)c2ccc(N)cc2)cc1 ZINC000049969623 175136519 /nfs/dbraw/zinc/13/65/19/175136519.db2.gz TVQKJOAABHBSPG-UHFFFAOYSA-N 0 0 228.295 3.045 10 10 BGCERN CC/C(=C\c1ccc2c(c1)CCCN2C)[N+](=O)[O-] ZINC000050286255 535222906 /nfs/dbraw/zinc/22/29/06/535222906.db2.gz NTICNDJVJNGXKS-JLHYYAGUSA-N 0 0 246.310 3.097 10 10 BGCERN Cc1cc(CNc2ccc(O)cc2)ccc1F ZINC000050545458 178043520 /nfs/dbraw/zinc/04/35/20/178043520.db2.gz VQDKTMTZQIQETM-UHFFFAOYSA-N 0 0 231.270 3.452 10 10 BGCERN Cc1cc(F)ccc1CNc1ccc(O)cc1 ZINC000050576119 178087054 /nfs/dbraw/zinc/08/70/54/178087054.db2.gz JYLLPFMHNOQLJP-UHFFFAOYSA-N 0 0 231.270 3.452 10 10 BGCERN Nc1ccc(OCc2ccc(F)cc2F)cc1 ZINC000050871820 343220304 /nfs/dbraw/zinc/22/03/04/343220304.db2.gz XEZXWSGBVXOKDM-UHFFFAOYSA-N 0 0 235.233 3.126 10 10 BGCERN Cc1cccc(CCNc2ccc(N)cc2)c1 ZINC000051669275 179061780 /nfs/dbraw/zinc/06/17/80/179061780.db2.gz YBESZBGRYYUENJ-UHFFFAOYSA-N 0 0 226.323 3.232 10 10 BGCERN C[C@@H]1C[C@@H]1[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000052271164 385270646 /nfs/dbraw/zinc/27/06/46/385270646.db2.gz WCXOMFYSAVNTHK-LDWIPMOCSA-N 0 0 246.137 3.197 10 10 BGCERN C[C@H]1C[C@@H]1[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000052271166 177349649 /nfs/dbraw/zinc/34/96/49/177349649.db2.gz WCXOMFYSAVNTHK-WKEGUHRASA-N 0 0 246.137 3.197 10 10 BGCERN C[C@@H]1C[C@H]1[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000052271169 385270992 /nfs/dbraw/zinc/27/09/92/385270992.db2.gz WCXOMFYSAVNTHK-LHLIQPBNSA-N 0 0 246.137 3.197 10 10 BGCERN C[C@H]1C[C@H]1[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000052271172 177385461 /nfs/dbraw/zinc/38/54/61/177385461.db2.gz WCXOMFYSAVNTHK-QUBYGPBYSA-N 0 0 246.137 3.197 10 10 BGCERN Cc1cc(Sc2nccs2)nc(Cl)n1 ZINC000052815253 352989564 /nfs/dbraw/zinc/98/95/64/352989564.db2.gz KVSASPCKZWTQOW-UHFFFAOYSA-N 0 0 243.744 3.046 10 10 BGCERN Cc1occc1-c1[nH]nc(N)c1-c1cccs1 ZINC000052901248 180534441 /nfs/dbraw/zinc/53/44/41/180534441.db2.gz VPIBPFHNMAKFDR-UHFFFAOYSA-N 0 0 245.307 3.289 10 10 BGCERN Nc1ccc(F)c(F)c1Sc1nccs1 ZINC000053168548 181710901 /nfs/dbraw/zinc/71/09/01/181710901.db2.gz PGQREZZZFFJXMB-UHFFFAOYSA-N 0 0 244.291 3.155 10 10 BGCERN Oc1ccc(Cc2ccccc2Cl)cc1O ZINC000053243445 183271560 /nfs/dbraw/zinc/27/15/60/183271560.db2.gz FUTBTMGZBOYUPW-UHFFFAOYSA-N 0 0 234.682 3.342 10 10 BGCERN Oc1ccc(Cc2cccc(Cl)c2)cc1O ZINC000053297224 183271567 /nfs/dbraw/zinc/27/15/67/183271567.db2.gz NGRLFRYDBJMQJQ-UHFFFAOYSA-N 0 0 234.682 3.342 10 10 BGCERN Oc1ccc(Cc2ccc(Cl)cc2)cc1O ZINC000053297226 183271389 /nfs/dbraw/zinc/27/13/89/183271389.db2.gz JDGXNKFFINMTRG-UHFFFAOYSA-N 0 0 234.682 3.342 10 10 BGCERN CCCc1ccc(Oc2ccc(N)cn2)cc1 ZINC000053331293 169573392 /nfs/dbraw/zinc/57/33/92/169573392.db2.gz LWFWFSDHVIJVCU-UHFFFAOYSA-N 0 0 228.295 3.409 10 10 BGCERN Cc1ccc(N)cc1Sc1nccs1 ZINC000053735717 387470034 /nfs/dbraw/zinc/47/00/34/387470034.db2.gz XIENRSWAAPXBFT-UHFFFAOYSA-N 0 0 222.338 3.185 10 10 BGCERN Nc1ccc(-n2cc(-c3ccccc3)cn2)cc1 ZINC000054937904 345788656 /nfs/dbraw/zinc/78/86/56/345788656.db2.gz VXGVFCITTNCNFX-UHFFFAOYSA-N 0 0 235.290 3.122 10 10 BGCERN C/C(=C\c1ccc(N2CCCCC2)cc1)[N+](=O)[O-] ZINC000058001923 349172763 /nfs/dbraw/zinc/17/27/63/349172763.db2.gz LKJCTXOKBKTDGG-VAWYXSNFSA-N 0 0 246.310 3.314 10 10 BGCERN FC(F)(F)c1ccc(/N=N/N2CCC2)cc1 ZINC000059155214 368404378 /nfs/dbraw/zinc/40/43/78/368404378.db2.gz VJPXXQDXTLLWSX-CCEZHUSRSA-N 0 0 229.205 3.410 10 10 BGCERN Cc1cc(NCc2ccc(O)cc2O)ccc1F ZINC000061117681 178173408 /nfs/dbraw/zinc/17/34/08/178173408.db2.gz VAJGBWYIQHSSTI-UHFFFAOYSA-N 0 0 247.269 3.157 10 10 BGCERN CCc1csc(Nc2ccc(N)cc2)n1 ZINC000061894272 171934444 /nfs/dbraw/zinc/93/44/44/171934444.db2.gz ZYVGJTBXAOTEBR-UHFFFAOYSA-N 0 0 219.313 3.031 10 10 BGCERN Nc1ccc(Oc2cccc(F)c2F)cc1 ZINC000062611086 349488083 /nfs/dbraw/zinc/48/80/83/349488083.db2.gz NZKSEOQQIWRSCX-UHFFFAOYSA-N 0 0 221.206 3.339 10 10 BGCERN Cc1c(N)cccc1Sc1nccs1 ZINC000062725607 177615841 /nfs/dbraw/zinc/61/58/41/177615841.db2.gz UYLOUSREDNKFKZ-UHFFFAOYSA-N 0 0 222.338 3.185 10 10 BGCERN CC(C)[C@@H](C)[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000062745572 167384216 /nfs/dbraw/zinc/38/42/16/167384216.db2.gz NYQOYWBMNAWCOG-ZJUUUORDSA-N 0 0 225.307 3.226 10 10 BGCERN CC(C)[C@H](C)[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000062745573 385187810 /nfs/dbraw/zinc/18/78/10/385187810.db2.gz NYQOYWBMNAWCOG-UWVGGRQHSA-N 0 0 225.307 3.226 10 10 BGCERN CC(C)[C@@H](C)[NH2+][C@H](C)c1ccc(F)cc1[O-] ZINC000062745574 167385426 /nfs/dbraw/zinc/38/54/26/167385426.db2.gz NYQOYWBMNAWCOG-NXEZZACHSA-N 0 0 225.307 3.226 10 10 BGCERN CC(C)[C@H](C)[NH2+][C@H](C)c1ccc(F)cc1[O-] ZINC000062745575 385188580 /nfs/dbraw/zinc/18/85/80/385188580.db2.gz NYQOYWBMNAWCOG-VHSXEESVSA-N 0 0 225.307 3.226 10 10 BGCERN Nc1ccc(CSC2CCCC2)cc1 ZINC000062829262 343745461 /nfs/dbraw/zinc/74/54/61/343745461.db2.gz ZKGOQHOGRZNMLX-UHFFFAOYSA-N 0 0 207.342 3.445 10 10 BGCERN CCN(C(=O)OC(C)(C)C)c1ccc(N)cc1 ZINC000063114172 351213877 /nfs/dbraw/zinc/21/38/77/351213877.db2.gz ULXLUAIUDDGXKW-UHFFFAOYSA-N 0 0 236.315 3.030 10 10 BGCERN CCCN(C(=O)C1CCCC1)c1ccc(N)cc1 ZINC000063115119 169041310 /nfs/dbraw/zinc/04/13/10/169041310.db2.gz BEXGCXFQXKFPTM-UHFFFAOYSA-N 0 0 246.354 3.202 10 10 BGCERN CCCN(Cc1ccncc1)c1ccc(N)cc1 ZINC000063116006 169179116 /nfs/dbraw/zinc/17/91/16/169179116.db2.gz UCFHHFGVHHPIOJ-UHFFFAOYSA-N 0 0 241.338 3.080 10 10 BGCERN CCCN(C[C@@H]1CCCCO1)c1ccc(N)cc1 ZINC000063116082 187273476 /nfs/dbraw/zinc/27/34/76/187273476.db2.gz YBYMXRUCSPTVCY-HNNXBMFYSA-N 0 0 248.370 3.054 10 10 BGCERN CCCN(C[C@H]1CCCCO1)c1ccc(N)cc1 ZINC000063116083 169173413 /nfs/dbraw/zinc/17/34/13/169173413.db2.gz YBYMXRUCSPTVCY-OAHLLOKOSA-N 0 0 248.370 3.054 10 10 BGCERN COc1ccc(NCc2cc(C)ccc2O)cc1 ZINC000071406254 175151723 /nfs/dbraw/zinc/15/17/23/175151723.db2.gz VCRODEMRTZZDHF-UHFFFAOYSA-N 0 0 243.306 3.321 10 10 BGCERN Cc1ccc(O)c(CNc2cccnc2Cl)c1 ZINC000071407479 187786199 /nfs/dbraw/zinc/78/61/99/187786199.db2.gz QQUJFVFHUMSNEP-UHFFFAOYSA-N 0 0 248.713 3.361 10 10 BGCERN Cc1ccc(O)c(CNc2ccc(O)cc2)c1 ZINC000071407848 188305621 /nfs/dbraw/zinc/30/56/21/188305621.db2.gz JZENGWQJMAWRKQ-UHFFFAOYSA-N 0 0 229.279 3.018 10 10 BGCERN Cc1ccncc1NCc1ccc(N(C)C)cc1 ZINC000071412987 384166451 /nfs/dbraw/zinc/16/64/51/384166451.db2.gz JPUSMHLRCIPLAC-UHFFFAOYSA-N 0 0 241.338 3.068 10 10 BGCERN Cc1ccncc1NCc1cc(Cl)ccc1O ZINC000071413429 643145025 /nfs/dbraw/zinc/14/50/25/643145025.db2.gz IMARHMHCHRCPPM-UHFFFAOYSA-N 0 0 248.713 3.361 10 10 BGCERN [O-]c1cc(Cl)cc(Cl)c1[C@@H]1CCC[NH2+]1 ZINC000072202506 183257972 /nfs/dbraw/zinc/25/79/72/183257972.db2.gz VJXQUPMRYPSWMH-QMMMGPOBSA-N 0 0 232.110 3.124 10 10 BGCERN [O-]c1cc(Cl)cc(Cl)c1[C@H]1CCC[NH2+]1 ZINC000072202507 183259242 /nfs/dbraw/zinc/25/92/42/183259242.db2.gz VJXQUPMRYPSWMH-MRVPVSSYSA-N 0 0 232.110 3.124 10 10 BGCERN [O-]c1c(Cl)cc(Cl)cc1[C@@H]1CCC[NH2+]1 ZINC000072202508 384818026 /nfs/dbraw/zinc/81/80/26/384818026.db2.gz AQFSTRUCKXGBAC-VIFPVBQESA-N 0 0 232.110 3.124 10 10 BGCERN [O-]c1c(Cl)cc(Cl)cc1[C@H]1CCC[NH2+]1 ZINC000072202509 191004721 /nfs/dbraw/zinc/00/47/21/191004721.db2.gz AQFSTRUCKXGBAC-SECBINFHSA-N 0 0 232.110 3.124 10 10 BGCERN Nc1ccc(Oc2ccc(N)cc2Cl)cc1 ZINC000072236500 384842300 /nfs/dbraw/zinc/84/23/00/384842300.db2.gz HMAWNUYPFAVHNJ-UHFFFAOYSA-N 0 0 234.686 3.297 10 10 BGCERN Cc1ccccc1C=C1SC(=O)NC1=S ZINC000072414695 179244387 /nfs/dbraw/zinc/24/43/87/179244387.db2.gz MLHULGFEDCCQGB-TWGQIWQCSA-N 0 0 235.333 3.120 10 10 BGCERN Nc1sccc1C(=O)C1CCCCC1 ZINC000075491357 491124762 /nfs/dbraw/zinc/12/47/62/491124762.db2.gz WMGIVYXAGXZPSA-UHFFFAOYSA-N 0 0 209.314 3.093 10 10 BGCERN CCC1(Oc2ccc(N)cc2)CCCC1 ZINC000075606501 367930651 /nfs/dbraw/zinc/93/06/51/367930651.db2.gz YUDYAMWXINCVTH-UHFFFAOYSA-N 0 0 205.301 3.370 10 10 BGCERN CC1(Oc2ccc(N)cc2)CCCCC1 ZINC000075606503 168071142 /nfs/dbraw/zinc/07/11/42/168071142.db2.gz OTMWVXRQSQECHT-UHFFFAOYSA-N 0 0 205.301 3.370 10 10 BGCERN Cc1[nH]nc(N)c1N=Nc1ccc(C)cc1 ZINC000075625351 178359502 /nfs/dbraw/zinc/35/95/02/178359502.db2.gz UOJKNPCTSPPHEC-CCEZHUSRSA-N 0 0 215.260 3.024 10 10 BGCERN Nc1ccc(Oc2c(F)cccc2F)cc1 ZINC000075881707 388575881 /nfs/dbraw/zinc/57/58/81/388575881.db2.gz VQWLDDHBHQYMTM-UHFFFAOYSA-N 0 0 221.206 3.339 10 10 BGCERN Nc1ccc(Oc2cc(F)ccc2F)cc1 ZINC000075881710 181722494 /nfs/dbraw/zinc/72/24/94/181722494.db2.gz SZFLBDKQYLWSGO-UHFFFAOYSA-N 0 0 221.206 3.339 10 10 BGCERN COc1ccc([C@@H]2CNc3ccccc3N2)cc1 ZINC000076887705 175184838 /nfs/dbraw/zinc/18/48/38/175184838.db2.gz IZZUGDRIHFEEEW-HNNXBMFYSA-N 0 0 240.306 3.274 10 10 BGCERN COc1ccc([C@H]2CNc3ccccc3N2)cc1 ZINC000076887706 175196875 /nfs/dbraw/zinc/19/68/75/175196875.db2.gz IZZUGDRIHFEEEW-OAHLLOKOSA-N 0 0 240.306 3.274 10 10 BGCERN Cc1cc(O)ccc1NCc1ccccc1O ZINC000080359199 178201189 /nfs/dbraw/zinc/20/11/89/178201189.db2.gz VXQNXNALKUOUPW-UHFFFAOYSA-N 0 0 229.279 3.018 10 10 BGCERN Cc1ccc(O)c(CNc2ccc(O)cc2C)c1 ZINC000080360549 519103776 /nfs/dbraw/zinc/10/37/76/519103776.db2.gz SMSFZORJXSAFQR-UHFFFAOYSA-N 0 0 243.306 3.327 10 10 BGCERN Cc1ccc(C)n1-c1ccc(O)cc1C ZINC000080362493 178199448 /nfs/dbraw/zinc/19/94/48/178199448.db2.gz OKQWIPLWUPQJLY-UHFFFAOYSA-N 0 0 201.269 3.108 10 10 BGCERN CC1(CNc2ccc(N)cc2)CCCC1 ZINC000082619153 168047674 /nfs/dbraw/zinc/04/76/74/168047674.db2.gz UFRUSEPZFBFIKL-UHFFFAOYSA-N 0 0 204.317 3.261 10 10 BGCERN COc1ccc(N2CCCCC2)cc1Cl ZINC000082713017 345702361 /nfs/dbraw/zinc/70/23/61/345702361.db2.gz OEQSGJBQALLUFB-UHFFFAOYSA-N 0 0 225.719 3.339 10 10 BGCERN Oc1c(F)cccc1CNc1ccccc1 ZINC000083348916 183255832 /nfs/dbraw/zinc/25/58/32/183255832.db2.gz NWVYGDLBGQBFLI-UHFFFAOYSA-N 0 0 217.243 3.143 10 10 BGCERN CCCCCC[NH2+]Cc1cccc(F)c1[O-] ZINC000083354099 643436688 /nfs/dbraw/zinc/43/66/88/643436688.db2.gz PDQSAVNOPNOREX-UHFFFAOYSA-N 0 0 225.307 3.201 10 10 BGCERN Cc1cccc(CNc2cnccc2C)c1O ZINC000083356080 631423336 /nfs/dbraw/zinc/42/33/36/631423336.db2.gz WMEDZGJDKPQRDY-UHFFFAOYSA-N 0 0 228.295 3.016 10 10 BGCERN Cc1cccc(CNc2ccc(O)cc2)c1O ZINC000083356656 188315766 /nfs/dbraw/zinc/31/57/66/188315766.db2.gz QIPOQKKSYQJTHR-UHFFFAOYSA-N 0 0 229.279 3.018 10 10 BGCERN Cc1ccccc1NCc1cccc(F)c1O ZINC000083358032 179305645 /nfs/dbraw/zinc/30/56/45/179305645.db2.gz CFUAAZGXEIUQKV-UHFFFAOYSA-N 0 0 231.270 3.452 10 10 BGCERN Cc1cccc(NCc2cccc(F)c2O)c1 ZINC000083358046 179150629 /nfs/dbraw/zinc/15/06/29/179150629.db2.gz HUXAZPBFMIHTFW-UHFFFAOYSA-N 0 0 231.270 3.452 10 10 BGCERN Oc1ccccc1CNc1cnccc1Cl ZINC000083361669 183304065 /nfs/dbraw/zinc/30/40/65/183304065.db2.gz IVODSESKBNMUHS-UHFFFAOYSA-N 0 0 234.686 3.053 10 10 BGCERN Oc1c(F)cccc1CNc1ccccc1F ZINC000083361845 183255513 /nfs/dbraw/zinc/25/55/13/183255513.db2.gz KHZWJCKDMKHGJN-UHFFFAOYSA-N 0 0 235.233 3.283 10 10 BGCERN Oc1ccc(NCc2cc(F)cc(F)c2)cc1 ZINC000083361846 183274733 /nfs/dbraw/zinc/27/47/33/183274733.db2.gz GCWRCAOFGSJUBT-UHFFFAOYSA-N 0 0 235.233 3.283 10 10 BGCERN Oc1c(F)cccc1CNc1ccc(F)cc1 ZINC000083361850 183254797 /nfs/dbraw/zinc/25/47/97/183254797.db2.gz SPKSPCMUJRUMBI-UHFFFAOYSA-N 0 0 235.233 3.283 10 10 BGCERN Oc1c(F)cccc1CNc1cccc(F)c1 ZINC000083361860 183254711 /nfs/dbraw/zinc/25/47/11/183254711.db2.gz OPQDMXXELKQVHR-UHFFFAOYSA-N 0 0 235.233 3.283 10 10 BGCERN C[C@@H]1CCCC[C@@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000083365002 176081105 /nfs/dbraw/zinc/08/11/05/176081105.db2.gz IFTUNPRMCPUFNL-MFKMUULPSA-N 0 0 237.318 3.200 10 10 BGCERN C[C@H]1CCCC[C@@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000083365003 177083655 /nfs/dbraw/zinc/08/36/55/177083655.db2.gz IFTUNPRMCPUFNL-GWCFXTLKSA-N 0 0 237.318 3.200 10 10 BGCERN C[C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000083365004 176088543 /nfs/dbraw/zinc/08/85/43/176088543.db2.gz IFTUNPRMCPUFNL-ZWNOBZJWSA-N 0 0 237.318 3.200 10 10 BGCERN C[C@H]1CCCC[C@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000083365005 177088769 /nfs/dbraw/zinc/08/87/69/177088769.db2.gz IFTUNPRMCPUFNL-GXFFZTMASA-N 0 0 237.318 3.200 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+]C1CCCCCC1 ZINC000083365009 183254276 /nfs/dbraw/zinc/25/42/76/183254276.db2.gz IILCYNPUSPGRHT-UHFFFAOYSA-N 0 0 237.318 3.344 10 10 BGCERN Oc1ccc(NCc2cccc3cc[nH]c32)cc1 ZINC000083365994 183276726 /nfs/dbraw/zinc/27/67/26/183276726.db2.gz YVXFANIJCZAEEJ-UHFFFAOYSA-N 0 0 238.290 3.486 10 10 BGCERN Oc1ccc(NCc2ccc3[nH]ccc3c2)cc1 ZINC000083365995 183276208 /nfs/dbraw/zinc/27/62/08/183276208.db2.gz QHCLFNVIUCEIBI-UHFFFAOYSA-N 0 0 238.290 3.486 10 10 BGCERN Oc1ccc(NCc2ccc3cc[nH]c3c2)cc1 ZINC000083365996 183276819 /nfs/dbraw/zinc/27/68/19/183276819.db2.gz HRZVZACWULLPAF-UHFFFAOYSA-N 0 0 238.290 3.486 10 10 BGCERN Cc1ccc(O)c(CNc2ccc(C)c(O)c2)c1 ZINC000083371504 188098203 /nfs/dbraw/zinc/09/82/03/188098203.db2.gz YBWHGEZAIZOJON-UHFFFAOYSA-N 0 0 243.306 3.327 10 10 BGCERN Cc1cccc(CNc2ccc(O)cc2C)c1O ZINC000083371534 178200851 /nfs/dbraw/zinc/20/08/51/178200851.db2.gz JYCVXKKUODAYAZ-UHFFFAOYSA-N 0 0 243.306 3.327 10 10 BGCERN COc1ccc(NCc2cccc(C)c2O)cc1 ZINC000083371557 175152731 /nfs/dbraw/zinc/15/27/31/175152731.db2.gz OBTSSGOGAFRIAM-UHFFFAOYSA-N 0 0 243.306 3.321 10 10 BGCERN Cc1ccccc1C[NH2+]Cc1cccc(F)c1[O-] ZINC000083374052 179282953 /nfs/dbraw/zinc/28/29/53/179282953.db2.gz QYXCQDVQQXVNDG-UHFFFAOYSA-N 0 0 245.297 3.130 10 10 BGCERN Cc1ccc(C[NH2+]Cc2cccc(F)c2[O-])cc1 ZINC000083374088 631423372 /nfs/dbraw/zinc/42/33/72/631423372.db2.gz QORNIXJHLVZWSY-UHFFFAOYSA-N 0 0 245.297 3.130 10 10 BGCERN Cc1cc(O)ccc1NCc1cc(F)ccc1O ZINC000083376632 178201212 /nfs/dbraw/zinc/20/12/12/178201212.db2.gz ZWYXJUCSBZYZJP-UHFFFAOYSA-N 0 0 247.269 3.157 10 10 BGCERN Cc1cc(O)ccc1NCc1cccc(F)c1O ZINC000083376634 178200307 /nfs/dbraw/zinc/20/03/07/178200307.db2.gz MMXZAWWWZKMSPQ-UHFFFAOYSA-N 0 0 247.269 3.157 10 10 BGCERN COc1cccc(NCc2cccc(F)c2O)c1 ZINC000083376641 175278824 /nfs/dbraw/zinc/27/88/24/175278824.db2.gz CETAIZCDIFFTPR-UHFFFAOYSA-N 0 0 247.269 3.152 10 10 BGCERN COc1ccccc1NCc1cccc(F)c1O ZINC000083376645 175337651 /nfs/dbraw/zinc/33/76/51/175337651.db2.gz JTNOQGWHPPYDHB-UHFFFAOYSA-N 0 0 247.269 3.152 10 10 BGCERN COc1ccc(NCc2cc(F)ccc2O)cc1 ZINC000083376648 175151276 /nfs/dbraw/zinc/15/12/76/175151276.db2.gz JELKQPGOBFKKJZ-UHFFFAOYSA-N 0 0 247.269 3.152 10 10 BGCERN COc1ccc(NCc2cccc(F)c2O)cc1 ZINC000083376650 175152544 /nfs/dbraw/zinc/15/25/44/175152544.db2.gz CHBDBWQRZXNCGO-UHFFFAOYSA-N 0 0 247.269 3.152 10 10 BGCERN Cc1ccc(O)c(CNc2cnccc2Cl)c1 ZINC000083379744 188141821 /nfs/dbraw/zinc/14/18/21/188141821.db2.gz WFFPAWMIGJXQPQ-UHFFFAOYSA-N 0 0 248.713 3.361 10 10 BGCERN Cc1cc(NCc2ccccc2O)cnc1Cl ZINC000083379795 178173241 /nfs/dbraw/zinc/17/32/41/178173241.db2.gz UYMOVKQVRQSXKN-UHFFFAOYSA-N 0 0 248.713 3.361 10 10 BGCERN Cc1cccc(CNc2cccnc2Cl)c1O ZINC000083379849 179102742 /nfs/dbraw/zinc/10/27/42/179102742.db2.gz OPTHHRKUTWZXPE-UHFFFAOYSA-N 0 0 248.713 3.361 10 10 BGCERN Nc1ccc(CNc2cccc3cccnc32)cc1 ZINC000083380977 181707402 /nfs/dbraw/zinc/70/74/02/181707402.db2.gz MATRMIPKPMKCKV-UHFFFAOYSA-N 0 0 249.317 3.429 10 10 BGCERN Nc1ccc2c(ccn2CC2CCC2)c1 ZINC000083838924 538525223 /nfs/dbraw/zinc/52/52/23/538525223.db2.gz PBAPOEPYRADIBA-UHFFFAOYSA-N 0 0 200.285 3.024 10 10 BGCERN Nc1ccc2c(ccn2CCC2CC2)c1 ZINC000083926655 538525340 /nfs/dbraw/zinc/52/53/40/538525340.db2.gz KOWWRHTUXDABEY-UHFFFAOYSA-N 0 0 200.285 3.024 10 10 BGCERN Cc1ccccc1/N=N/[C@]1(N)C=CC=C[C@@H]1C ZINC000085479178 179243951 /nfs/dbraw/zinc/24/39/51/179243951.db2.gz SXJLMPJBDADXQN-QMFPKIHNSA-N 0 0 227.311 3.496 10 10 BGCERN CN(C)c1ccc(/C=C/C(=O)OC(C)(C)C)cc1 ZINC000094755273 538603077 /nfs/dbraw/zinc/60/30/77/538603077.db2.gz DKCZXEWXBGNGRH-DHZHZOJOSA-N 0 0 247.338 3.108 10 10 BGCERN COc1ccc(N(C(C)C)C(F)(F)F)cc1 ZINC000095076254 175135566 /nfs/dbraw/zinc/13/55/66/175135566.db2.gz UWOKOBBCADBQCT-UHFFFAOYSA-N 0 0 233.233 3.430 10 10 BGCERN COc1ccc(N(C2CC2)C(F)(F)F)cc1 ZINC000095076256 175137404 /nfs/dbraw/zinc/13/74/04/175137404.db2.gz UTPGUMWYUWYBSL-UHFFFAOYSA-N 0 0 231.217 3.184 10 10 BGCERN CC(C)N(Cc1ccccc1O)C(F)(F)F ZINC000095088082 187286992 /nfs/dbraw/zinc/28/69/92/187286992.db2.gz YWOHXBCLCJFCHA-UHFFFAOYSA-N 0 0 233.233 3.122 10 10 BGCERN CCN(c1ccc(OC)cc1)C(F)(F)F ZINC000095091115 344333029 /nfs/dbraw/zinc/33/30/29/344333029.db2.gz AVPGVMYDXAUGEM-UHFFFAOYSA-N 0 0 219.206 3.041 10 10 BGCERN CC(C)[C@@H]([NH3+])c1cc(Cl)cc(Cl)c1[O-] ZINC000095658919 636052932 /nfs/dbraw/zinc/05/29/32/636052932.db2.gz ZZGXBKLBHWTJAJ-SECBINFHSA-N 0 0 234.126 3.355 10 10 BGCERN [NH3+][C@@H](c1cc(Cl)cc(Cl)c1[O-])C1CC1 ZINC000095658926 635479634 /nfs/dbraw/zinc/47/96/34/635479634.db2.gz AGIHZLJCULMMKH-SECBINFHSA-N 0 0 232.110 3.109 10 10 BGCERN CC(C)[C@H]([NH3+])c1cc(Cl)cc(Cl)c1[O-] ZINC000095672138 644763173 /nfs/dbraw/zinc/76/31/73/644763173.db2.gz ZZGXBKLBHWTJAJ-VIFPVBQESA-N 0 0 234.126 3.355 10 10 BGCERN [NH3+][C@H](c1cc(Cl)cc(Cl)c1[O-])C1CC1 ZINC000095672145 644763198 /nfs/dbraw/zinc/76/31/98/644763198.db2.gz AGIHZLJCULMMKH-VIFPVBQESA-N 0 0 232.110 3.109 10 10 BGCERN CCC[C@H]([NH3+])c1cc(Cl)cc(Cl)c1[O-] ZINC000095759933 636053109 /nfs/dbraw/zinc/05/31/09/636053109.db2.gz HQBYDEYDWCSLRT-VIFPVBQESA-N 0 0 234.126 3.499 10 10 BGCERN CCC[C@H]([NH3+])c1cc(C)cc(Cl)c1[O-] ZINC000095769782 635490436 /nfs/dbraw/zinc/49/04/36/635490436.db2.gz CNRPGSRMOIEYBH-JTQLQIEISA-N 0 0 213.708 3.154 10 10 BGCERN Cc1cc(Cl)c([O-])c([C@@H]([NH3+])C(C)C)c1 ZINC000095769785 635490976 /nfs/dbraw/zinc/49/09/76/635490976.db2.gz NVALBMSPOKWUKU-JTQLQIEISA-N 0 0 213.708 3.010 10 10 BGCERN CCC[C@@H]([NH3+])c1cc(Cl)cc(Cl)c1[O-] ZINC000095770783 636053397 /nfs/dbraw/zinc/05/33/97/636053397.db2.gz HQBYDEYDWCSLRT-SECBINFHSA-N 0 0 234.126 3.499 10 10 BGCERN CCC[C@@H]([NH3+])c1cc(C)cc(Cl)c1[O-] ZINC000095781018 635490588 /nfs/dbraw/zinc/49/05/88/635490588.db2.gz CNRPGSRMOIEYBH-SNVBAGLBSA-N 0 0 213.708 3.154 10 10 BGCERN Cc1cc(Cl)c([O-])c([C@H]([NH3+])C(C)C)c1 ZINC000095781021 635489107 /nfs/dbraw/zinc/48/91/07/635489107.db2.gz NVALBMSPOKWUKU-SNVBAGLBSA-N 0 0 213.708 3.010 10 10 BGCERN CC(C)(c1ccccc1)c1ccc(O)c(O)c1 ZINC000095851689 343062622 /nfs/dbraw/zinc/06/26/22/343062622.db2.gz IKCJCTNUWMSXRL-UHFFFAOYSA-N 0 0 228.291 3.424 10 10 BGCERN CN(C)c1ccc(N=Nc2nccs2)c(O)c1 ZINC000095864843 384402262 /nfs/dbraw/zinc/40/22/62/384402262.db2.gz HEUQJWXRYWVQNM-BUHFOSPRSA-N 0 0 248.311 3.330 10 10 BGCERN CCOc1ccc2c(c1)C=CC(C)(C)N2C ZINC000095924211 535431203 /nfs/dbraw/zinc/43/12/03/535431203.db2.gz VEXUFQIVLGQWLC-UHFFFAOYSA-N 0 0 217.312 3.327 10 10 BGCERN COc1ccc(N2CCC[C@@H]2C(F)(F)F)cc1 ZINC000095930815 175139576 /nfs/dbraw/zinc/13/95/76/175139576.db2.gz FVSOORTVBREIMR-LLVKDONJSA-N 0 0 245.244 3.226 10 10 BGCERN COc1ccc(N2CCC[C@H]2C(F)(F)F)cc1 ZINC000095930818 175139575 /nfs/dbraw/zinc/13/95/75/175139575.db2.gz FVSOORTVBREIMR-NSHDSACASA-N 0 0 245.244 3.226 10 10 BGCERN CC[n+]1ccccc1NN=C1C=CC(=O)C=C1 ZINC000095931134 384411002 /nfs/dbraw/zinc/41/10/02/384411002.db2.gz MZOXFRGKNNCKGU-UHFFFAOYSA-O 0 0 228.275 3.115 10 10 BGCERN O=C(c1ccsc1)c1ccccc1C=S ZINC000095932076 384411170 /nfs/dbraw/zinc/41/11/70/384411170.db2.gz PCIHBEQCJXILCQ-UHFFFAOYSA-N 0 0 232.329 3.327 10 10 BGCERN O=C(c1ccsc1)c1ccc(C=S)cc1 ZINC000095932089 182658255 /nfs/dbraw/zinc/65/82/55/182658255.db2.gz ZMRPDLGDJLJRQY-UHFFFAOYSA-N 0 0 232.329 3.327 10 10 BGCERN c1csc(Sc2nc3ccccc3[nH]2)n1 ZINC000095934953 384412884 /nfs/dbraw/zinc/41/28/84/384412884.db2.gz HVMNSYRBAKSQES-UHFFFAOYSA-N 0 0 233.321 3.171 10 10 BGCERN Cc1[nH]nc(N)c1N=Nc1ccc(Cl)cc1 ZINC000096679444 384960454 /nfs/dbraw/zinc/96/04/54/384960454.db2.gz KBQOYWGEGNUWMW-CCEZHUSRSA-N 0 0 235.678 3.369 10 10 BGCERN Cc1[nH]nc(N)c1N=Nc1cccc(Cl)c1 ZINC000096679446 384963341 /nfs/dbraw/zinc/96/33/41/384963341.db2.gz JGFPKQDRCJYSNN-CCEZHUSRSA-N 0 0 235.678 3.369 10 10 BGCERN Nc1ccc(OCc2cc(F)cc(F)c2)cc1 ZINC000097899267 343155637 /nfs/dbraw/zinc/15/56/37/343155637.db2.gz IDJDYGXTLCKOEC-UHFFFAOYSA-N 0 0 235.233 3.126 10 10 BGCERN COC(=O)C(=Cc1ccc(C)cc1C)N=[N+]=[N-] ZINC000097972436 384582618 /nfs/dbraw/zinc/58/26/18/384582618.db2.gz JCSJXUGFAGHFME-YRNVUSSQSA-N 0 0 231.255 3.128 10 10 BGCERN COC(=O)C(=Cc1ccc(C)cc1C)N=[N+]=[N-] ZINC000097972437 173494117 /nfs/dbraw/zinc/49/41/17/173494117.db2.gz JCSJXUGFAGHFME-XFFZJAGNSA-N 0 0 231.255 3.128 10 10 BGCERN Nc1ccccc1/N=N/c1ccccc1N ZINC000100018332 384608904 /nfs/dbraw/zinc/60/89/04/384608904.db2.gz JJHMECBCPWRGMR-FOCLMDBBSA-N 0 0 212.256 3.266 10 10 BGCERN O[C@H](C=S)c1cc(Cl)cc(Cl)c1 ZINC000100039537 183217815 /nfs/dbraw/zinc/21/78/15/183217815.db2.gz LJVVRFDXRXWFKN-MRVPVSSYSA-N 0 0 221.108 3.027 10 10 BGCERN Cc1ccccc1/N=N/c1c(C)nc(N)nc1C ZINC000100057569 179244530 /nfs/dbraw/zinc/24/45/30/179244530.db2.gz ILVNXSZYFMWOJP-ISLYRVAYSA-N 0 0 241.298 3.399 10 10 BGCERN Cc1ccc2c(c1)C(=O)[C@@H]1C=CC(C)C=C1C2=O ZINC000100244073 168126562 /nfs/dbraw/zinc/12/65/62/168126562.db2.gz WAOVEBSYDBALJB-YPMHNXCESA-N 0 0 238.286 3.123 10 10 BGCERN Cc1ccc2c(c1)C(=O)[C@H]1C=CC(C)C=C1C2=O ZINC000100244075 168126050 /nfs/dbraw/zinc/12/60/50/168126050.db2.gz WAOVEBSYDBALJB-AAEUAGOBSA-N 0 0 238.286 3.123 10 10 BGCERN Cc1ccc2c(c1)C(=O)[C@@H]1C=CC(C)C=C1C2=O ZINC000100244079 168132202 /nfs/dbraw/zinc/13/22/02/168132202.db2.gz WAOVEBSYDBALJB-DGCLKSJQSA-N 0 0 238.286 3.123 10 10 BGCERN Cc1ccc(/N=N\c2nccn2C)cc1 ZINC000100252281 357930114 /nfs/dbraw/zinc/93/01/14/357930114.db2.gz STLSEJORWJPJGM-YPKPFQOOSA-N 0 0 200.245 3.144 10 10 BGCERN Cc1ccccc1/N=N/[C@]1(N)C=CC=C[C@H]1C ZINC000100334410 179244371 /nfs/dbraw/zinc/24/43/71/179244371.db2.gz SXJLMPJBDADXQN-WWEKPDJXSA-N 0 0 227.311 3.496 10 10 BGCERN Clc1ccc(/N=N\c2ncc[nH]2)cc1 ZINC000100373022 384638053 /nfs/dbraw/zinc/63/80/53/384638053.db2.gz MLYDUQPPEMTRAU-YPKPFQOOSA-N 0 0 206.636 3.479 10 10 BGCERN [N-]=[N+]=NCC(=O)c1ccc2sccc2c1 ZINC000100719355 384652051 /nfs/dbraw/zinc/65/20/51/384652051.db2.gz UKLQDFYYRCNGPL-UHFFFAOYSA-N 0 0 217.253 3.394 10 10 BGCERN [N-]=[N+]=NCC(=O)c1ccc2ccsc2c1 ZINC000100719386 191063523 /nfs/dbraw/zinc/06/35/23/191063523.db2.gz ZLADLZNGVYCXAQ-UHFFFAOYSA-N 0 0 217.253 3.394 10 10 BGCERN CCCCCC1C(=O)c2ccccc2C1=O ZINC000100792077 387516211 /nfs/dbraw/zinc/51/62/11/387516211.db2.gz RSDJRDMLRQRFAE-UHFFFAOYSA-N 0 0 216.280 3.262 10 10 BGCERN Cc1cccc(/N=N/c2cnc(N)s2)c1 ZINC000101272912 179003419 /nfs/dbraw/zinc/00/34/19/179003419.db2.gz ULNIXBAKBYRJCA-BUHFOSPRSA-N 0 0 218.285 3.449 10 10 BGCERN Oc1ccc(NCc2cccc(F)c2F)cc1 ZINC000104236923 183276640 /nfs/dbraw/zinc/27/66/40/183276640.db2.gz OEJJNMKHQKJTFL-UHFFFAOYSA-N 0 0 235.233 3.283 10 10 BGCERN CCCOc1cc(N(CC)CCC)ccc1N ZINC000104245034 169315693 /nfs/dbraw/zinc/31/56/93/169315693.db2.gz VGRMHLNXZBVLPM-UHFFFAOYSA-N 0 0 236.359 3.294 10 10 BGCERN O=C1C=CSC1c1nc(-c2ccccc2)no1 ZINC000104418342 183305122 /nfs/dbraw/zinc/30/51/22/183305122.db2.gz ZVCJQJHXKRHFAV-UHFFFAOYSA-N 0 0 244.275 3.171 10 10 BGCERN Cc1cc(C(=S)c2ccccc2)co1 ZINC000104836409 177827398 /nfs/dbraw/zinc/82/73/98/177827398.db2.gz YPCIIVKFZYGRME-UHFFFAOYSA-N 0 0 202.278 3.354 10 10 BGCERN C[C@H]1CC[C@@H]([NH2+]Cc2cccc(F)c2[O-])CC1 ZINC000106220009 177193046 /nfs/dbraw/zinc/19/30/46/177193046.db2.gz CCIQEUDAPBNMGM-UMSPYCQHSA-N 0 0 237.318 3.200 10 10 BGCERN Cc1cc(C)c(C(=O)CN=[N+]=[N-])c(C)c1 ZINC000108433185 177839765 /nfs/dbraw/zinc/83/97/65/177839765.db2.gz NPJQXGORSYBHHG-UHFFFAOYSA-N 0 0 203.245 3.105 10 10 BGCERN CCCc1ccc(C(=O)CN=[N+]=[N-])cc1 ZINC000108433269 187303667 /nfs/dbraw/zinc/30/36/67/187303667.db2.gz KBENOKGUKFEENT-UHFFFAOYSA-N 0 0 203.245 3.132 10 10 BGCERN Oc1cc2cc3ccccc3cc2c(O)c1O ZINC000113171805 368341241 /nfs/dbraw/zinc/34/12/41/368341241.db2.gz SLOLMTWBBAFOKJ-UHFFFAOYSA-N 0 0 226.231 3.110 10 10 BGCERN Cc1cccc(C(=O)C(=O)c2ccccc2)c1C ZINC000113239725 368887850 /nfs/dbraw/zinc/88/78/50/368887850.db2.gz JGSCOQVGWDOCCQ-UHFFFAOYSA-N 0 0 238.286 3.369 10 10 BGCERN CC[N@@H+]1Cc2cccc(O)c2[C@@H]1C(C)(C)C ZINC000115312301 368944885 /nfs/dbraw/zinc/94/48/85/368944885.db2.gz TWCHEAQVRDDGGP-CYBMUJFWSA-N 0 0 219.328 3.315 10 10 BGCERN CCc1cccc(-n2c(C)ccc2C)n1 ZINC000117788263 343016182 /nfs/dbraw/zinc/01/61/82/343016182.db2.gz FEJLYVRXNVZRQU-UHFFFAOYSA-N 0 0 200.285 3.052 10 10 BGCERN CCO[P@@](=O)(CC)Cc1ccc(N)cc1 ZINC000117824293 343017963 /nfs/dbraw/zinc/01/79/63/343017963.db2.gz RGWVUHPHOPHGAX-HNNXBMFYSA-N 0 0 227.244 3.103 10 10 BGCERN CCO[P@](=O)(CC)Cc1ccc(N)cc1 ZINC000117824297 343017912 /nfs/dbraw/zinc/01/79/12/343017912.db2.gz RGWVUHPHOPHGAX-OAHLLOKOSA-N 0 0 227.244 3.103 10 10 BGCERN Nc1ccc(CCC(=O)c2ccc(F)cc2)cc1 ZINC000124611226 343163155 /nfs/dbraw/zinc/16/31/55/343163155.db2.gz VHPXNQWEKLPVNK-UHFFFAOYSA-N 0 0 243.281 3.223 10 10 BGCERN Cc1cccc(N)c1NC1CCCCC1 ZINC000125541519 538514247 /nfs/dbraw/zinc/51/42/47/538514247.db2.gz HYWHCULNMYBIJP-UHFFFAOYSA-N 0 0 204.317 3.322 10 10 BGCERN C[C@H](N=[N+]=[N-])C(=O)c1ccc(Cl)cc1 ZINC000130730328 368137246 /nfs/dbraw/zinc/13/72/46/368137246.db2.gz VHHANYYJLJUBFK-LURJTMIESA-N 0 0 209.636 3.222 10 10 BGCERN C[C@@H](N=[N+]=[N-])C(=O)c1ccc(Cl)cc1 ZINC000130730546 368138082 /nfs/dbraw/zinc/13/80/82/368138082.db2.gz VHHANYYJLJUBFK-ZCFIWIBFSA-N 0 0 209.636 3.222 10 10 BGCERN [N-]=[N+]=NCC(=O)c1sccc1Br ZINC000130733078 368138569 /nfs/dbraw/zinc/13/85/69/368138569.db2.gz BOVLOAWOEDXIDL-UHFFFAOYSA-N 0 0 246.089 3.004 10 10 BGCERN C[C@H](N=[N+]=[N-])C(=O)c1ccc(Cl)s1 ZINC000130734905 368138893 /nfs/dbraw/zinc/13/88/93/368138893.db2.gz KPARLDBIFWQXNO-BYPYZUCNSA-N 0 0 215.665 3.283 10 10 BGCERN C[C@@H](N=[N+]=[N-])C(=O)c1ccc(Cl)s1 ZINC000130735121 368139045 /nfs/dbraw/zinc/13/90/45/368139045.db2.gz KPARLDBIFWQXNO-SCSAIBSYSA-N 0 0 215.665 3.283 10 10 BGCERN C[C@H](N=[N+]=[N-])C(=O)c1cccc(Cl)c1 ZINC000130738572 368138995 /nfs/dbraw/zinc/13/89/95/368138995.db2.gz KKUBQNVIOWVRJA-LURJTMIESA-N 0 0 209.636 3.222 10 10 BGCERN C[C@@H](N=[N+]=[N-])C(=O)c1cccc(Cl)c1 ZINC000130738756 368139242 /nfs/dbraw/zinc/13/92/42/368139242.db2.gz KKUBQNVIOWVRJA-ZCFIWIBFSA-N 0 0 209.636 3.222 10 10 BGCERN Cc1ccc(C(=O)[C@@H](C)N=[N+]=[N-])cc1C ZINC000130739187 368139335 /nfs/dbraw/zinc/13/93/35/368139335.db2.gz GUZOCZFDKFJNPE-SECBINFHSA-N 0 0 203.245 3.185 10 10 BGCERN Cc1ccc(C(=O)[C@H](C)N=[N+]=[N-])cc1C ZINC000130739384 368140363 /nfs/dbraw/zinc/14/03/63/368140363.db2.gz GUZOCZFDKFJNPE-VIFPVBQESA-N 0 0 203.245 3.185 10 10 BGCERN CC(=O)c1ccc(Sc2nccs2)o1 ZINC000131590656 371629155 /nfs/dbraw/zinc/62/91/55/371629155.db2.gz CYWAGJKKOQFSQP-UHFFFAOYSA-N 0 0 225.294 3.090 10 10 BGCERN CCC[C@@H]1C[C@H]1[NH2+]Cc1cccc(Cl)c1[O-] ZINC000133310630 591784883 /nfs/dbraw/zinc/78/48/83/591784883.db2.gz MJZKXHYYTDPHHP-BXKDBHETSA-N 0 0 239.746 3.324 10 10 BGCERN C[C@@H]([NH2+]Cc1cccc(F)c1[O-])C(C)(C)C ZINC000133932495 591870524 /nfs/dbraw/zinc/87/05/24/591870524.db2.gz VBZJKMHBERIYAR-SECBINFHSA-N 0 0 225.307 3.056 10 10 BGCERN O=[N+]([O-])c1ccccc1/N=N/N1CCCCC1 ZINC000136761327 345764915 /nfs/dbraw/zinc/76/49/15/345764915.db2.gz WKPQHQSCOVXWGS-OUKQBFOZSA-N 0 0 234.259 3.079 10 10 BGCERN Oc1cccc(CC2CCCCC2)c1O ZINC000138531061 350763035 /nfs/dbraw/zinc/76/30/35/350763035.db2.gz OERFGBNCIRQIPT-UHFFFAOYSA-N 0 0 206.285 3.221 10 10 BGCERN O=C1CC(=O)c2c1cccc2-c1ccccc1 ZINC000139868181 345802991 /nfs/dbraw/zinc/80/29/91/345802991.db2.gz HNCUHEFLGUGWOT-UHFFFAOYSA-N 0 0 222.243 3.123 10 10 BGCERN O=C1CC(=O)c2cc(-c3ccccc3)ccc21 ZINC000141981738 410520116 /nfs/dbraw/zinc/52/01/16/410520116.db2.gz NNNOEYRPZFYOIS-UHFFFAOYSA-N 0 0 222.243 3.123 10 10 BGCERN CC(=O)CCc1cccnc1-n1c(C)ccc1C ZINC000142865109 361326271 /nfs/dbraw/zinc/32/62/71/361326271.db2.gz KGMZKLOEBJDBSW-UHFFFAOYSA-N 0 0 242.322 3.011 10 10 BGCERN CC(=O)CCc1ccc(-n2c(C)ccc2C)nc1 ZINC000142874234 374109706 /nfs/dbraw/zinc/10/97/06/374109706.db2.gz RLYZLXPTPCMIBP-UHFFFAOYSA-N 0 0 242.322 3.011 10 10 BGCERN CCC1(CC)C(=O)c2cc(O)c(C)c(C)c2C1=O ZINC000143446843 345901590 /nfs/dbraw/zinc/90/15/90/345901590.db2.gz WAVATIINWMDKFZ-UHFFFAOYSA-N 0 0 246.306 3.194 10 10 BGCERN Oc1c(O)c(C(F)(F)F)ccc1C(F)(F)F ZINC000143472507 374188017 /nfs/dbraw/zinc/18/80/17/374188017.db2.gz SGWSTXNTHAFBAT-UHFFFAOYSA-N 0 0 246.106 3.135 10 10 BGCERN Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1O ZINC000144356334 374285776 /nfs/dbraw/zinc/28/57/76/374285776.db2.gz HXQOKODEIRLDPB-UHFFFAOYSA-N 0 0 246.106 3.135 10 10 BGCERN Oc1ccc(C(F)(F)F)c(C(F)(F)F)c1O ZINC000144931101 343052740 /nfs/dbraw/zinc/05/27/40/343052740.db2.gz KZGZSMAQEPKWFX-UHFFFAOYSA-N 0 0 246.106 3.135 10 10 BGCERN CCc1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000145408649 344186762 /nfs/dbraw/zinc/18/67/62/344186762.db2.gz OGKVIYHHZUSVEJ-UHFFFAOYSA-N 0 0 238.286 3.315 10 10 BGCERN NC1=CC(=O)C(=NNc2ccccc2)C=C1 ZINC000146804503 342772045 /nfs/dbraw/zinc/77/20/45/342772045.db2.gz GXKRDAUQHLPUCR-CCEZHUSRSA-N 0 0 213.240 3.390 10 10 BGCERN CSC1=NC(=O)/C(=C/c2ccc(C)cc2)S1 ZINC000147372632 346018718 /nfs/dbraw/zinc/01/87/18/346018718.db2.gz NHHMYJRYYMORTP-YFHOEESVSA-N 0 0 249.360 3.328 10 10 BGCERN Nc1ccc(OCc2ccc(F)c(F)c2)cc1 ZINC000147577008 343198179 /nfs/dbraw/zinc/19/81/79/343198179.db2.gz WWMNYLNLEBUHEE-UHFFFAOYSA-N 0 0 235.233 3.126 10 10 BGCERN Cc1ccc(C)n1-c1ccccc1[N+](=O)[O-] ZINC000148454060 343392076 /nfs/dbraw/zinc/39/20/76/343392076.db2.gz XYZCDMSMDYWJIN-UHFFFAOYSA-N 0 0 216.240 3.002 10 10 BGCERN C[C@@H]1CCC[C@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000158689546 641646461 /nfs/dbraw/zinc/64/64/61/641646461.db2.gz QMJUDFZZOUILOF-PWSUYJOCSA-N 0 0 237.318 3.200 10 10 BGCERN C[C@H]1CCC[C@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000158689696 641645794 /nfs/dbraw/zinc/64/57/94/641645794.db2.gz QMJUDFZZOUILOF-JQWIXIFHSA-N 0 0 237.318 3.200 10 10 BGCERN C[C@@H]1CCC[C@@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000158689826 641645866 /nfs/dbraw/zinc/64/58/66/641645866.db2.gz QMJUDFZZOUILOF-ZYHUDNBSSA-N 0 0 237.318 3.200 10 10 BGCERN C[C@H]1CCC[C@@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000158689946 641645298 /nfs/dbraw/zinc/64/52/98/641645298.db2.gz QMJUDFZZOUILOF-CMPLNLGQSA-N 0 0 237.318 3.200 10 10 BGCERN Cc1ccc([C@@H](C)[NH2+]Cc2cccc(F)c2[O-])o1 ZINC000158699352 384260506 /nfs/dbraw/zinc/26/05/06/384260506.db2.gz NQQOZLAHTSFMKL-SNVBAGLBSA-N 0 0 249.285 3.284 10 10 BGCERN Cc1ccc([C@H](C)[NH2+]Cc2cccc(F)c2[O-])o1 ZINC000158699504 384258655 /nfs/dbraw/zinc/25/86/55/384258655.db2.gz NQQOZLAHTSFMKL-JTQLQIEISA-N 0 0 249.285 3.284 10 10 BGCERN CC1(C[NH2+]Cc2cccc(F)c2[O-])CCCC1 ZINC000158769636 641650019 /nfs/dbraw/zinc/65/00/19/641650019.db2.gz QMELGAIVJKBHIU-UHFFFAOYSA-N 0 0 237.318 3.201 10 10 BGCERN C[C@H]([NH2+]Cc1cccc(F)c1[O-])C1CCCC1 ZINC000158772691 384269468 /nfs/dbraw/zinc/26/94/68/384269468.db2.gz SRQBQKLKQXSEIG-JTQLQIEISA-N 0 0 237.318 3.200 10 10 BGCERN C[C@@H]([NH2+]Cc1cccc(F)c1[O-])C1CCCC1 ZINC000158772829 384269724 /nfs/dbraw/zinc/26/97/24/384269724.db2.gz SRQBQKLKQXSEIG-SNVBAGLBSA-N 0 0 237.318 3.200 10 10 BGCERN CC[C@@H](C)C[C@@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000158793482 641649841 /nfs/dbraw/zinc/64/98/41/641649841.db2.gz YJVWTQMDTJMURM-GHMZBOCLSA-N 0 0 239.334 3.446 10 10 BGCERN CC[C@H](C)C[C@@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000158793621 632484850 /nfs/dbraw/zinc/48/48/50/632484850.db2.gz YJVWTQMDTJMURM-WDEREUQCSA-N 0 0 239.334 3.446 10 10 BGCERN CC[C@@H](C)C[C@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000158793750 632485775 /nfs/dbraw/zinc/48/57/75/632485775.db2.gz YJVWTQMDTJMURM-MNOVXSKESA-N 0 0 239.334 3.446 10 10 BGCERN CC[C@H](C)C[C@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000158793899 632485916 /nfs/dbraw/zinc/48/59/16/632485916.db2.gz YJVWTQMDTJMURM-QWRGUYRKSA-N 0 0 239.334 3.446 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+]CC(C1CC1)C1CC1 ZINC000158794389 632485886 /nfs/dbraw/zinc/48/58/86/632485886.db2.gz PZHRZMYLTCVRHC-UHFFFAOYSA-N 0 0 249.329 3.057 10 10 BGCERN CC1(C)C([NH2+]Cc2cccc(F)c2[O-])C1(C)C ZINC000158807290 632487226 /nfs/dbraw/zinc/48/72/26/632487226.db2.gz HCYUCXOPXHVEHK-UHFFFAOYSA-N 0 0 237.318 3.056 10 10 BGCERN CC1(C)CCC[C@@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000158808954 641653115 /nfs/dbraw/zinc/65/31/15/641653115.db2.gz ULSLYUQIHBFITB-LBPRGKRZSA-N 0 0 237.318 3.200 10 10 BGCERN CC1(C)CCC[C@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000158809111 641652412 /nfs/dbraw/zinc/65/24/12/641652412.db2.gz ULSLYUQIHBFITB-GFCCVEGCSA-N 0 0 237.318 3.200 10 10 BGCERN C[C@@H](C[NH2+]Cc1cccc(F)c1[O-])C(C)(C)C ZINC000158837036 641652281 /nfs/dbraw/zinc/65/22/81/641652281.db2.gz UPORSYISSADSNU-JTQLQIEISA-N 0 0 239.334 3.303 10 10 BGCERN C[C@H](C[NH2+]Cc1cccc(F)c1[O-])C(C)(C)C ZINC000158837172 641653053 /nfs/dbraw/zinc/65/30/53/641653053.db2.gz UPORSYISSADSNU-SNVBAGLBSA-N 0 0 239.334 3.303 10 10 BGCERN CC[N@H+](Cc1cccc(F)c1[O-])C1CCCC1 ZINC000160199421 346444327 /nfs/dbraw/zinc/44/43/27/346444327.db2.gz UWPKJQUQGJIMBW-UHFFFAOYSA-N 0 0 237.318 3.296 10 10 BGCERN O=Cc1cc(Sc2nccs2)cs1 ZINC000160637731 357151730 /nfs/dbraw/zinc/15/17/30/357151730.db2.gz KKXZCDXTLQSWGG-UHFFFAOYSA-N 0 0 227.335 3.168 10 10 BGCERN O=Cc1ccc(Sc2nccs2)s1 ZINC000160637863 357151641 /nfs/dbraw/zinc/15/16/41/357151641.db2.gz QHWXBXKKWHFUDR-UHFFFAOYSA-N 0 0 227.335 3.168 10 10 BGCERN CCC(CC)C[NH2+]Cc1cccc(F)c1[O-] ZINC000163167824 633049734 /nfs/dbraw/zinc/04/97/34/633049734.db2.gz RDXWORDCXSMPTD-UHFFFAOYSA-N 0 0 225.307 3.057 10 10 BGCERN CC(C)(C)CC[NH2+]Cc1cccc(F)c1[O-] ZINC000163167969 633050184 /nfs/dbraw/zinc/05/01/84/633050184.db2.gz NDVBYCOHCHVUTO-UHFFFAOYSA-N 0 0 225.307 3.057 10 10 BGCERN CCCC(C)(C)[NH2+]Cc1cccc(F)c1[O-] ZINC000163171861 384762152 /nfs/dbraw/zinc/76/21/52/384762152.db2.gz RUBJJRGZXGBFTH-UHFFFAOYSA-N 0 0 225.307 3.200 10 10 BGCERN CC(C)C[C@@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000165149354 191122587 /nfs/dbraw/zinc/12/25/87/191122587.db2.gz BWPHLRNDAIVFKN-SNVBAGLBSA-N 0 0 225.307 3.056 10 10 BGCERN CC(C)C[C@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000165149484 385072021 /nfs/dbraw/zinc/07/20/21/385072021.db2.gz BWPHLRNDAIVFKN-JTQLQIEISA-N 0 0 225.307 3.056 10 10 BGCERN CC(C)CCC[NH2+]Cc1cccc(F)c1[O-] ZINC000165155203 640539453 /nfs/dbraw/zinc/53/94/53/640539453.db2.gz CGJFREJLJJJQOV-UHFFFAOYSA-N 0 0 225.307 3.057 10 10 BGCERN CC[C@H]([NH2+]Cc1cccc(F)c1[O-])C(C)C ZINC000165157165 385072094 /nfs/dbraw/zinc/07/20/94/385072094.db2.gz UEXWHGLABOQSJA-LBPRGKRZSA-N 0 0 225.307 3.056 10 10 BGCERN CC[C@@H]([NH2+]Cc1cccc(F)c1[O-])C(C)C ZINC000165157285 346643850 /nfs/dbraw/zinc/64/38/50/346643850.db2.gz UEXWHGLABOQSJA-GFCCVEGCSA-N 0 0 225.307 3.056 10 10 BGCERN CCC[C@@H](CC)[NH2+]Cc1cccc(F)c1[O-] ZINC000165159736 169379659 /nfs/dbraw/zinc/37/96/59/169379659.db2.gz DVMUGBBMFCUTCN-LLVKDONJSA-N 0 0 225.307 3.200 10 10 BGCERN CCC[C@H](CC)[NH2+]Cc1cccc(F)c1[O-] ZINC000165159851 385078428 /nfs/dbraw/zinc/07/84/28/385078428.db2.gz DVMUGBBMFCUTCN-NSHDSACASA-N 0 0 225.307 3.200 10 10 BGCERN Clc1csc(Sc2nccs2)n1 ZINC000165260124 342892710 /nfs/dbraw/zinc/89/27/10/342892710.db2.gz NBMHJMCLMNSYHX-UHFFFAOYSA-N 0 0 234.758 3.404 10 10 BGCERN Nc1ccc(Oc2nc(Cl)cs2)cc1 ZINC000165350683 342920230 /nfs/dbraw/zinc/92/02/30/342920230.db2.gz XBSISGYZJLZXFB-UHFFFAOYSA-N 0 0 226.688 3.171 10 10 BGCERN CCC[N@H+](Cc1cccc(F)c1[O-])C(C)C ZINC000165411361 640569414 /nfs/dbraw/zinc/56/94/14/640569414.db2.gz HXXGRVCBVUJSIH-UHFFFAOYSA-N 0 0 225.307 3.152 10 10 BGCERN CC[C@@H](C)C[N@H+](C)Cc1cccc(F)c1[O-] ZINC000165412712 385119350 /nfs/dbraw/zinc/11/93/50/385119350.db2.gz ATPJETYWIWGVHO-SNVBAGLBSA-N 0 0 225.307 3.009 10 10 BGCERN CC[C@H](C)C[N@H+](C)Cc1cccc(F)c1[O-] ZINC000165412824 171274139 /nfs/dbraw/zinc/27/41/39/171274139.db2.gz ATPJETYWIWGVHO-JTQLQIEISA-N 0 0 225.307 3.009 10 10 BGCERN CCC[C@@H](C)[N@H+](C)Cc1cccc(F)c1[O-] ZINC000165414644 169364511 /nfs/dbraw/zinc/36/45/11/169364511.db2.gz JZEQEPCAQYLARJ-SNVBAGLBSA-N 0 0 225.307 3.152 10 10 BGCERN CCC[C@H](C)[N@H+](C)Cc1cccc(F)c1[O-] ZINC000165414781 385119303 /nfs/dbraw/zinc/11/93/03/385119303.db2.gz JZEQEPCAQYLARJ-JTQLQIEISA-N 0 0 225.307 3.152 10 10 BGCERN CC(C)CC[N@H+](C)Cc1cccc(F)c1[O-] ZINC000165417327 640576234 /nfs/dbraw/zinc/57/62/34/640576234.db2.gz YUTAXTZLRGDSND-UHFFFAOYSA-N 0 0 225.307 3.009 10 10 BGCERN CCC(C)(C)[N@H+](C)Cc1cccc(F)c1[O-] ZINC000165418319 168285911 /nfs/dbraw/zinc/28/59/11/168285911.db2.gz QOIIYBDFLUJQNN-UHFFFAOYSA-N 0 0 225.307 3.152 10 10 BGCERN C[C@@H]1CC[N@H+](Cc2cccc(F)c2[O-])C[C@@H]1C ZINC000166023809 633103559 /nfs/dbraw/zinc/10/35/59/633103559.db2.gz HHMREWYYYIOJBK-MNOVXSKESA-N 0 0 237.318 3.009 10 10 BGCERN C[C@H]1C[N@@H+](Cc2cccc(F)c2[O-])CC[C@@H]1C ZINC000166023950 633104954 /nfs/dbraw/zinc/10/49/54/633104954.db2.gz HHMREWYYYIOJBK-QWRGUYRKSA-N 0 0 237.318 3.009 10 10 BGCERN CC1(C)CC[C@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000166141309 633107698 /nfs/dbraw/zinc/10/76/98/633107698.db2.gz DVZPJVBARDZXRQ-NSHDSACASA-N 0 0 237.318 3.200 10 10 BGCERN CC1(C)CC[C@@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000166141430 633107709 /nfs/dbraw/zinc/10/77/09/633107709.db2.gz DVZPJVBARDZXRQ-LLVKDONJSA-N 0 0 237.318 3.200 10 10 BGCERN CCCCCCN(C(C)=O)c1ccc(N)cc1 ZINC000168097686 343612196 /nfs/dbraw/zinc/61/21/96/343612196.db2.gz MIZLBFKOYSQGSL-UHFFFAOYSA-N 0 0 234.343 3.202 10 10 BGCERN Nc1ccc(OC2C3CC4CC(C3)CC2C4)cc1 ZINC000169335180 384673911 /nfs/dbraw/zinc/67/39/11/384673911.db2.gz DNHVGIDWNQXXFC-UHFFFAOYSA-N 0 0 243.350 3.472 10 10 BGCERN COc1ccc(N=Nc2cnc(C)[nH]2)cc1 ZINC000169596089 175049818 /nfs/dbraw/zinc/04/98/18/175049818.db2.gz GITCJPFEKITRDN-CCEZHUSRSA-N 0 0 216.244 3.142 10 10 BGCERN Oc1ccccc1C[N@@H+]1CCC[C@@H]1c1ccco1 ZINC000179573626 134322241 /nfs/dbraw/zinc/32/22/41/134322241.db2.gz DBNXQKJIKUYCSC-CYBMUJFWSA-N 0 0 243.306 3.322 10 10 BGCERN Oc1ccccc1C[N@@H+]1CCC[C@H]1c1ccco1 ZINC000179573635 134321928 /nfs/dbraw/zinc/32/19/28/134321928.db2.gz DBNXQKJIKUYCSC-ZDUSSCGKSA-N 0 0 243.306 3.322 10 10 BGCERN CC(C)[C@@H](C)[NH2+]Cc1c([O-])ccc(Cl)c1F ZINC000190694729 634582983 /nfs/dbraw/zinc/58/29/83/634582983.db2.gz OBWNCXFVCMCQEO-MRVPVSSYSA-N 0 0 245.725 3.319 10 10 BGCERN CC(C)[C@H](C)[NH2+]Cc1c([O-])ccc(Cl)c1F ZINC000190694747 641881625 /nfs/dbraw/zinc/88/16/25/641881625.db2.gz OBWNCXFVCMCQEO-QMMMGPOBSA-N 0 0 245.725 3.319 10 10 BGCERN O=C(/N=N/c1ccccc1)c1ccco1 ZINC000196295209 347494051 /nfs/dbraw/zinc/49/40/51/347494051.db2.gz WDIQFQOFUPNZQA-OUKQBFOZSA-N 0 0 200.197 3.204 10 10 BGCERN Nc1ccc(N(C=O)c2ccc(Cl)cc2)cc1 ZINC000198510321 181712854 /nfs/dbraw/zinc/71/28/54/181712854.db2.gz URNJVVIZNOXTJH-UHFFFAOYSA-N 0 0 246.697 3.217 10 10 BGCERN C/C=C\C1=CC=C(OC=S)C(=S)C1=S ZINC000198766293 643917072 /nfs/dbraw/zinc/91/70/72/643917072.db2.gz AIQOPQLHNJRCLV-IHWYPQMZSA-N 0 0 240.374 3.100 10 10 BGCERN CCOC(=O)/C=C/c1ccc(N(CC)CC)cc1 ZINC000199045001 634449601 /nfs/dbraw/zinc/44/96/01/634449601.db2.gz ASLBXRNVTSCIJY-FMIVXFBMSA-N 0 0 247.338 3.109 10 10 BGCERN CCCc1cccc(-n2c(C)ccc2C)n1 ZINC000200392106 347808781 /nfs/dbraw/zinc/80/87/81/347808781.db2.gz QHBQCCRDJANXLW-UHFFFAOYSA-N 0 0 214.312 3.442 10 10 BGCERN Oc1ccc([C@H]2CCc3ccccc32)cc1O ZINC000205109821 348453661 /nfs/dbraw/zinc/45/36/61/348453661.db2.gz UNTIELLVTBFJHX-CYBMUJFWSA-N 0 0 226.275 3.176 10 10 BGCERN Oc1ccc([C@@H]2CCc3ccccc32)cc1O ZINC000205109833 348453553 /nfs/dbraw/zinc/45/35/53/348453553.db2.gz UNTIELLVTBFJHX-ZDUSSCGKSA-N 0 0 226.275 3.176 10 10 BGCERN COc1ccc(N(C)C2CCCCC2)c(N)c1 ZINC000213354469 175136651 /nfs/dbraw/zinc/13/66/51/175136651.db2.gz QLFTUZDTUPZIDT-UHFFFAOYSA-N 0 0 234.343 3.046 10 10 BGCERN Nc1nc(-c2csc(Cl)c2)cs1 ZINC000216024367 349969247 /nfs/dbraw/zinc/96/92/47/349969247.db2.gz TVTFSIGZQJZERZ-UHFFFAOYSA-N 0 0 216.718 3.107 10 10 BGCERN Fc1cccc([C@@H]2CNc3ccccc3N2)c1 ZINC000216650634 181004026 /nfs/dbraw/zinc/00/40/26/181004026.db2.gz IWNIFXYHGIVVGS-AWEZNQCLSA-N 0 0 228.270 3.404 10 10 BGCERN Fc1cccc([C@H]2CNc3ccccc3N2)c1 ZINC000216650678 181003844 /nfs/dbraw/zinc/00/38/44/181003844.db2.gz IWNIFXYHGIVVGS-CQSZACIVSA-N 0 0 228.270 3.404 10 10 BGCERN CCN(CC)c1ccc(-c2ncc(N)s2)cc1 ZINC000218179723 372076248 /nfs/dbraw/zinc/07/62/48/372076248.db2.gz CAIOJNJHTQRGML-UHFFFAOYSA-N 0 0 247.367 3.239 10 10 BGCERN CC(C)C(C)(C)C[NH2+]Cc1cccc(F)c1[O-] ZINC000220931337 592379427 /nfs/dbraw/zinc/37/94/27/592379427.db2.gz UNFCQUSPAQAGRG-UHFFFAOYSA-N 0 0 239.334 3.303 10 10 BGCERN COc1c(C)cc(-n2c(C)ccc2C)nc1C ZINC000222510787 368404779 /nfs/dbraw/zinc/40/47/79/368404779.db2.gz AKZSTBTZOGDJBO-UHFFFAOYSA-N 0 0 230.311 3.115 10 10 BGCERN CC[C@@H]([NH2+]Cc1cc(F)ccc1O)C(C)C ZINC000226586488 640779097 /nfs/dbraw/zinc/77/90/97/640779097.db2.gz MHWIYGABNRDWFX-GFCCVEGCSA-N 0 0 225.307 3.056 10 10 BGCERN CC[C@H]([NH2+]Cc1cc(F)ccc1O)C(C)C ZINC000226586492 640778541 /nfs/dbraw/zinc/77/85/41/640778541.db2.gz MHWIYGABNRDWFX-LBPRGKRZSA-N 0 0 225.307 3.056 10 10 BGCERN CCC(C)(CC)[NH2+]Cc1cccc(F)c1[O-] ZINC000226608826 168310931 /nfs/dbraw/zinc/31/09/31/168310931.db2.gz HZNLAFLLLGPFES-UHFFFAOYSA-N 0 0 225.307 3.200 10 10 BGCERN CCC1(C[NH2+]Cc2cccc(F)c2[O-])CCC1 ZINC000226614170 635437859 /nfs/dbraw/zinc/43/78/59/635437859.db2.gz QNELKIWAFPOQQR-UHFFFAOYSA-N 0 0 237.318 3.201 10 10 BGCERN CCCC1(C[NH2+]Cc2cccc(F)c2[O-])CC1 ZINC000226615794 640780519 /nfs/dbraw/zinc/78/05/19/640780519.db2.gz SMGWJLIUCWNKAP-UHFFFAOYSA-N 0 0 237.318 3.201 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+]CCC1=CCCC1 ZINC000226617680 183254429 /nfs/dbraw/zinc/25/44/29/183254429.db2.gz RBJYQUYTVIZUMS-UHFFFAOYSA-N 0 0 235.302 3.121 10 10 BGCERN Nc1cnc(SCc2ccccc2)s1 ZINC000226767341 344730367 /nfs/dbraw/zinc/73/03/67/344730367.db2.gz MPPYAWXMTWYZGZ-UHFFFAOYSA-N 0 0 222.338 3.018 10 10 BGCERN Nc1cnc(SC2CCCCC2)s1 ZINC000226768199 344730538 /nfs/dbraw/zinc/73/05/38/344730538.db2.gz HJUBFBLPFRKVBI-UHFFFAOYSA-N 0 0 214.359 3.150 10 10 BGCERN Nc1cnc(SCC2CCCC2)s1 ZINC000226768662 371741971 /nfs/dbraw/zinc/74/19/71/371741971.db2.gz FBRGUTMDUKXPRP-UHFFFAOYSA-N 0 0 214.359 3.008 10 10 BGCERN C[C@@H]1CC[C@@H](C[NH2+]Cc2cccc(F)c2[O-])C1 ZINC000230407343 641051200 /nfs/dbraw/zinc/05/12/00/641051200.db2.gz VAJLYRZXNVTMTI-GHMZBOCLSA-N 0 0 237.318 3.057 10 10 BGCERN C[C@H]1CC[C@@H](C[NH2+]Cc2cccc(F)c2[O-])C1 ZINC000230407344 641051118 /nfs/dbraw/zinc/05/11/18/641051118.db2.gz VAJLYRZXNVTMTI-WDEREUQCSA-N 0 0 237.318 3.057 10 10 BGCERN C[C@@H]1CC[C@H](C[NH2+]Cc2cccc(F)c2[O-])C1 ZINC000230407346 641050831 /nfs/dbraw/zinc/05/08/31/641050831.db2.gz VAJLYRZXNVTMTI-MNOVXSKESA-N 0 0 237.318 3.057 10 10 BGCERN C[C@H]1CC[C@H](C[NH2+]Cc2cccc(F)c2[O-])C1 ZINC000230407347 641051546 /nfs/dbraw/zinc/05/15/46/641051546.db2.gz VAJLYRZXNVTMTI-QWRGUYRKSA-N 0 0 237.318 3.057 10 10 BGCERN C[C@@H]1CCC[C@@H]1C[NH2+]Cc1cccc(F)c1[O-] ZINC000230661084 641083251 /nfs/dbraw/zinc/08/32/51/641083251.db2.gz DWNVAFDSDCMFHC-GHMZBOCLSA-N 0 0 237.318 3.057 10 10 BGCERN C[C@H]1CCC[C@@H]1C[NH2+]Cc1cccc(F)c1[O-] ZINC000230661087 641082875 /nfs/dbraw/zinc/08/28/75/641082875.db2.gz DWNVAFDSDCMFHC-WDEREUQCSA-N 0 0 237.318 3.057 10 10 BGCERN C[C@@H]1CCC[C@H]1C[NH2+]Cc1cccc(F)c1[O-] ZINC000230661091 641082227 /nfs/dbraw/zinc/08/22/27/641082227.db2.gz DWNVAFDSDCMFHC-MNOVXSKESA-N 0 0 237.318 3.057 10 10 BGCERN C[C@H]1CCC[C@H]1C[NH2+]Cc1cccc(F)c1[O-] ZINC000230661095 641081687 /nfs/dbraw/zinc/08/16/87/641081687.db2.gz DWNVAFDSDCMFHC-QWRGUYRKSA-N 0 0 237.318 3.057 10 10 BGCERN CCC[C@@H]1C[C@@H]1[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000230667790 641078012 /nfs/dbraw/zinc/07/80/12/641078012.db2.gz MIKRHMBHTWTKIT-CWSCBRNRSA-N 0 0 237.318 3.371 10 10 BGCERN CCC[C@@H]1C[C@H]1[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000230667796 641078920 /nfs/dbraw/zinc/07/89/20/641078920.db2.gz MIKRHMBHTWTKIT-OPQQBVKSSA-N 0 0 237.318 3.371 10 10 BGCERN CC(C)=CCn1ccc2cc(N)ccc21 ZINC000232555988 541504311 /nfs/dbraw/zinc/50/43/11/541504311.db2.gz QXFPHXLYBDWGRW-UHFFFAOYSA-N 0 0 200.285 3.190 10 10 BGCERN CCC(C)(C)C[NH2+]Cc1cccc(F)c1[O-] ZINC000232914211 168281970 /nfs/dbraw/zinc/28/19/70/168281970.db2.gz KOPOQBBWURSXCF-UHFFFAOYSA-N 0 0 225.307 3.057 10 10 BGCERN Cc1ccc(Sc2nccs2)c(C=O)c1 ZINC000235912320 345965296 /nfs/dbraw/zinc/96/52/96/345965296.db2.gz CVVDPPBSXRIFJJ-UHFFFAOYSA-N 0 0 235.333 3.415 10 10 BGCERN Fc1cc(F)c(Sc2nccs2)nc1F ZINC000236217917 346211591 /nfs/dbraw/zinc/21/15/91/346211591.db2.gz CUAVCVYCXUUURB-UHFFFAOYSA-N 0 0 248.254 3.107 10 10 BGCERN CCC[C@H]([NH3+])c1ccc(Cl)c(Cl)c1[O-] ZINC000238246788 344997667 /nfs/dbraw/zinc/99/76/67/344997667.db2.gz ZFAZZKIPUUYOHQ-QMMMGPOBSA-N 0 0 234.126 3.499 10 10 BGCERN Cc1ccccc1Oc1ccc(O)c(O)c1 ZINC000238485073 345058388 /nfs/dbraw/zinc/05/83/88/345058388.db2.gz LCZUFQGUMKBMTB-UHFFFAOYSA-N 0 0 216.236 3.199 10 10 BGCERN Cc1ccc(Oc2ccc(N)cc2)c(C)n1 ZINC000238492255 361128951 /nfs/dbraw/zinc/12/89/51/361128951.db2.gz GUORGPOXIBXQLK-UHFFFAOYSA-N 0 0 214.268 3.073 10 10 BGCERN [O-]c1c(Cl)c(Cl)ccc1[C@@H]1CCC[NH2+]1 ZINC000238718870 345116810 /nfs/dbraw/zinc/11/68/10/345116810.db2.gz ICWQYSPTARVUSB-QMMMGPOBSA-N 0 0 232.110 3.124 10 10 BGCERN [O-]c1c(Cl)c(Cl)ccc1[C@H]1CCC[NH2+]1 ZINC000238718893 345116646 /nfs/dbraw/zinc/11/66/46/345116646.db2.gz ICWQYSPTARVUSB-MRVPVSSYSA-N 0 0 232.110 3.124 10 10 BGCERN C[C@@H]1CC[N@H+](Cc2cccc(F)c2[O-])C[C@H]1C ZINC000252762804 644902498 /nfs/dbraw/zinc/90/24/98/644902498.db2.gz HHMREWYYYIOJBK-GHMZBOCLSA-N 0 0 237.318 3.009 10 10 BGCERN C[C@H]1CC[N@H+](Cc2cccc(F)c2[O-])C[C@H]1C ZINC000252762806 644903668 /nfs/dbraw/zinc/90/36/68/644903668.db2.gz HHMREWYYYIOJBK-WDEREUQCSA-N 0 0 237.318 3.009 10 10 BGCERN Nc1ccccc1N=Nc1ccccc1N ZINC000253986482 345698779 /nfs/dbraw/zinc/69/87/79/345698779.db2.gz JJHMECBCPWRGMR-UHFFFAOYSA-N 0 0 212.256 3.266 10 10 BGCERN COc1cc(N)ccc1N=Nc1nccs1 ZINC000254704311 188258536 /nfs/dbraw/zinc/25/85/36/188258536.db2.gz NWNHKNMYFAOKRF-UHFFFAOYSA-N 0 0 234.284 3.149 10 10 BGCERN Cc1ccccc1N=N[C@]1(N)C=CC=C[C@@H]1C ZINC000255004203 179296992 /nfs/dbraw/zinc/29/69/92/179296992.db2.gz SXJLMPJBDADXQN-GXTWGEPZSA-N 0 0 227.311 3.496 10 10 BGCERN Cc1ccccc1N=N[C@@]1(N)C=CC=C[C@@H]1C ZINC000255004204 179297667 /nfs/dbraw/zinc/29/76/67/179297667.db2.gz SXJLMPJBDADXQN-JSGCOSHPSA-N 0 0 227.311 3.496 10 10 BGCERN Cc1ccccc1N=N[C@@]1(N)C=CC=C[C@H]1C ZINC000255004205 179297419 /nfs/dbraw/zinc/29/74/19/179297419.db2.gz SXJLMPJBDADXQN-OCCSQVGLSA-N 0 0 227.311 3.496 10 10 BGCERN Cc1ccccc1N=N[C@]1(N)C=CC=C[C@H]1C ZINC000255004206 179297683 /nfs/dbraw/zinc/29/76/83/179297683.db2.gz SXJLMPJBDADXQN-TZMCWYRMSA-N 0 0 227.311 3.496 10 10 BGCERN COc1ccc(Cl)cc1N=Nc1ncc[nH]1 ZINC000255979983 187233892 /nfs/dbraw/zinc/23/38/92/187233892.db2.gz IXQGZPLNCYHNKT-UHFFFAOYSA-N 0 0 236.662 3.487 10 10 BGCERN Cc1nc2cc(N=NN(C)C)ccc2s1 ZINC000255996925 180082163 /nfs/dbraw/zinc/08/21/63/180082163.db2.gz QJLSITJKRJSCEE-UHFFFAOYSA-N 0 0 220.301 3.165 10 10 BGCERN Cc1nc2ccc(N=NN(C)C)cc2s1 ZINC000256000019 180093751 /nfs/dbraw/zinc/09/37/51/180093751.db2.gz RRUCTVXONWCGIJ-UHFFFAOYSA-N 0 0 220.301 3.165 10 10 BGCERN CC(=O)OC(C)(C)N=N[C@H](C)Cc1ccccc1 ZINC000257351886 345773920 /nfs/dbraw/zinc/77/39/20/345773920.db2.gz HRQZDDYGSWZPMZ-LLVKDONJSA-N 0 0 248.326 3.369 10 10 BGCERN CC(=O)OC(C)(C)N=N[C@@H](C)Cc1ccccc1 ZINC000257351887 345773481 /nfs/dbraw/zinc/77/34/81/345773481.db2.gz HRQZDDYGSWZPMZ-NSHDSACASA-N 0 0 248.326 3.369 10 10 BGCERN CCCN(Cc1cccc(F)c1O)CC(F)F ZINC000272285961 169175165 /nfs/dbraw/zinc/17/51/65/169175165.db2.gz NIUNIKCZRPJRJM-UHFFFAOYSA-N 0 0 247.260 3.008 10 10 BGCERN CC(C)N(Cc1cccc(F)c1O)CC(F)F ZINC000272458394 187399797 /nfs/dbraw/zinc/39/97/97/187399797.db2.gz QKKUBCYHHFBAFP-UHFFFAOYSA-N 0 0 247.260 3.007 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+]C1CCC2(CC2)CC1 ZINC000278344337 183255626 /nfs/dbraw/zinc/25/56/26/183255626.db2.gz HVXINBLUKFWUDJ-UHFFFAOYSA-N 0 0 249.329 3.344 10 10 BGCERN CC[C@H]([NH2+][C@@H]1C[C@H]1C)c1cccc(Cl)c1[O-] ZINC000287801194 387512584 /nfs/dbraw/zinc/51/25/84/387512584.db2.gz UDJNGVXNIBDDAT-JFUSQASVSA-N 0 0 239.746 3.495 10 10 BGCERN CC[C@H]([NH2+][C@@H]1C[C@@H]1C)c1cccc(Cl)c1[O-] ZINC000287801198 387511085 /nfs/dbraw/zinc/51/10/85/387511085.db2.gz UDJNGVXNIBDDAT-KPXOXKRLSA-N 0 0 239.746 3.495 10 10 BGCERN CC[C@H]([NH2+][C@H]1C[C@@H]1C)c1cccc(Cl)c1[O-] ZINC000287801202 387512929 /nfs/dbraw/zinc/51/29/29/387512929.db2.gz UDJNGVXNIBDDAT-UWJYBYFXSA-N 0 0 239.746 3.495 10 10 BGCERN CC[C@H]([NH2+][C@H]1C[C@H]1C)c1cccc(Cl)c1[O-] ZINC000287801207 387511046 /nfs/dbraw/zinc/51/10/46/387511046.db2.gz UDJNGVXNIBDDAT-ZHAHWJHGSA-N 0 0 239.746 3.495 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+]CC1=CCCCC1 ZINC000294677664 183255499 /nfs/dbraw/zinc/25/54/99/183255499.db2.gz BAAKVOBVDUSCQK-UHFFFAOYSA-N 0 0 235.302 3.121 10 10 BGCERN CC(F)(F)CCC[NH2+]Cc1cccc(F)c1[O-] ZINC000295576076 385935939 /nfs/dbraw/zinc/93/59/39/385935939.db2.gz BBEHSTGHEFJHDM-UHFFFAOYSA-N 0 0 247.260 3.056 10 10 BGCERN CCC[C@@H]1C[C@@H]1[NH2+][C@H](C)c1ccc(F)cc1[O-] ZINC000300419040 592512261 /nfs/dbraw/zinc/51/22/61/592512261.db2.gz MIKRHMBHTWTKIT-BREBYQMCSA-N 0 0 237.318 3.371 10 10 BGCERN CCC[C@@H]1C[C@H]1[NH2+][C@H](C)c1ccc(F)cc1[O-] ZINC000300419041 592512818 /nfs/dbraw/zinc/51/28/18/592512818.db2.gz MIKRHMBHTWTKIT-GIPNMCIBSA-N 0 0 237.318 3.371 10 10 BGCERN CC[C@@H]([NH2+]C)c1cc(Cl)cc(Cl)c1[O-] ZINC000306165954 358975007 /nfs/dbraw/zinc/97/50/07/358975007.db2.gz IRVWBJLNUQIWLU-SECBINFHSA-N 0 0 234.126 3.370 10 10 BGCERN CC[C@H]([NH2+]C)c1cc(Cl)cc(Cl)c1[O-] ZINC000306165957 358975286 /nfs/dbraw/zinc/97/52/86/358975286.db2.gz IRVWBJLNUQIWLU-VIFPVBQESA-N 0 0 234.126 3.370 10 10 BGCERN Cc1scc(-c2csc(N)n2)c1C ZINC000306872711 351267735 /nfs/dbraw/zinc/26/77/35/351267735.db2.gz VVTDQGVHFQZYKR-UHFFFAOYSA-N 0 0 210.327 3.071 10 10 BGCERN CC(C)C[C@@H]([NH3+])c1cccc(Cl)c1[O-] ZINC000306879472 351271362 /nfs/dbraw/zinc/27/13/62/351271362.db2.gz GINQLHAZHKKZET-SNVBAGLBSA-N 0 0 213.708 3.092 10 10 BGCERN C[C@@H]1CC[C@H]1Nc1c(N)cccc1Cl ZINC000307534489 384059002 /nfs/dbraw/zinc/05/90/02/384059002.db2.gz QFXFMPMGUPZFDY-GMSGAONNSA-N 0 0 210.708 3.133 10 10 BGCERN C[C@H]1CC[C@H]1Nc1c(N)cccc1Cl ZINC000307534492 352640032 /nfs/dbraw/zinc/64/00/32/352640032.db2.gz QFXFMPMGUPZFDY-OIBJUYFYSA-N 0 0 210.708 3.133 10 10 BGCERN C[C@@H]1CC[C@@H]1Nc1c(N)cccc1Cl ZINC000307534494 343942134 /nfs/dbraw/zinc/94/21/34/343942134.db2.gz QFXFMPMGUPZFDY-XCBNKYQSSA-N 0 0 210.708 3.133 10 10 BGCERN C[C@H]1CC[C@@H]1Nc1c(N)cccc1Cl ZINC000307534496 352640204 /nfs/dbraw/zinc/64/02/04/352640204.db2.gz QFXFMPMGUPZFDY-XVKPBYJWSA-N 0 0 210.708 3.133 10 10 BGCERN CCCC[C@H](NO)c1cc(Cl)ccc1O ZINC000308952609 342878323 /nfs/dbraw/zinc/87/83/23/342878323.db2.gz HUOAYKVENKBUJK-JTQLQIEISA-N 0 0 229.707 3.256 10 10 BGCERN CCCC[C@@H](NO)c1cc(Cl)ccc1O ZINC000308952613 342878367 /nfs/dbraw/zinc/87/83/67/342878367.db2.gz HUOAYKVENKBUJK-SNVBAGLBSA-N 0 0 229.707 3.256 10 10 BGCERN CC(C)C(C)(C)[NH2+]Cc1cccc(F)c1[O-] ZINC000309669197 633220978 /nfs/dbraw/zinc/22/09/78/633220978.db2.gz JAPPXTVPOLBJSJ-UHFFFAOYSA-N 0 0 225.307 3.056 10 10 BGCERN CC(C)(C)C(C)(C)[NH2+]Cc1cccc(F)c1[O-] ZINC000310120585 635144626 /nfs/dbraw/zinc/14/46/26/635144626.db2.gz HZYVDAFEPFBXJD-UHFFFAOYSA-N 0 0 239.334 3.446 10 10 BGCERN CC[N@H+](Cc1cccc(F)c1[O-])CC(C)(C)C ZINC000310333825 632725054 /nfs/dbraw/zinc/72/50/54/632725054.db2.gz CFUUAJAFIPZGNU-UHFFFAOYSA-N 0 0 239.334 3.399 10 10 BGCERN CC[C@H]([NH2+][C@H]1CCc2cccc(O)c21)C(C)C ZINC000310372776 632734025 /nfs/dbraw/zinc/73/40/25/632734025.db2.gz YIYRCONRPSENKF-STQMWFEESA-N 0 0 233.355 3.404 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+][C@H]1CC2CCC1CC2 ZINC000311075002 634211369 /nfs/dbraw/zinc/21/13/69/634211369.db2.gz MZJAOEFDPOVSDX-MGULZYLOSA-N 0 0 249.329 3.200 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+][C@@H]1CC2CCC1CC2 ZINC000311075004 634212270 /nfs/dbraw/zinc/21/22/70/634212270.db2.gz MZJAOEFDPOVSDX-QIMFLAQGSA-N 0 0 249.329 3.200 10 10 BGCERN CC(C)[C@@H]([NH2+]Cc1cccc(F)c1[O-])C1CC1 ZINC000324061851 641390030 /nfs/dbraw/zinc/39/00/30/641390030.db2.gz DRDDPKAZWMKEHJ-CYBMUJFWSA-N 0 0 237.318 3.056 10 10 BGCERN CC(C)[C@H]([NH2+]Cc1cccc(F)c1[O-])C1CC1 ZINC000324061865 641390816 /nfs/dbraw/zinc/39/08/16/641390816.db2.gz DRDDPKAZWMKEHJ-ZDUSSCGKSA-N 0 0 237.318 3.056 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+][C@H](C1CC1)C1CCC1 ZINC000324664190 641919369 /nfs/dbraw/zinc/91/93/69/641919369.db2.gz JALONSGGBJXMRY-AWEZNQCLSA-N 0 0 249.329 3.200 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+][C@@H](C1CC1)C1CCC1 ZINC000324664191 641919039 /nfs/dbraw/zinc/91/90/39/641919039.db2.gz JALONSGGBJXMRY-CQSZACIVSA-N 0 0 249.329 3.200 10 10 BGCERN COc1ccc(CC2SC(C)=CC2=O)cc1 ZINC000380663712 344429802 /nfs/dbraw/zinc/42/98/02/344429802.db2.gz XOBCNSSTTZHQLZ-UHFFFAOYSA-N 0 0 234.320 3.362 10 10 BGCERN CCc1cc(OC(F)(F)F)ccc1N(C)C ZINC000396111243 344605598 /nfs/dbraw/zinc/60/55/98/344605598.db2.gz IYKFJPQVIKUVHP-UHFFFAOYSA-N 0 0 233.233 3.214 10 10 BGCERN CCc1cc(N(C)C)ccc1OC(F)(F)F ZINC000396114606 359806916 /nfs/dbraw/zinc/80/69/16/359806916.db2.gz PPFJETCJWSWYFD-UHFFFAOYSA-N 0 0 233.233 3.214 10 10 BGCERN CN(C)c1ccc(OC(F)(F)F)cc1CF ZINC000396116281 344607033 /nfs/dbraw/zinc/60/70/33/344607033.db2.gz UJZSCDUGXACVQU-UHFFFAOYSA-N 0 0 237.196 3.121 10 10 BGCERN CN(C)c1ccc(OC(F)(F)F)c(CF)c1 ZINC000396118228 344607488 /nfs/dbraw/zinc/60/74/88/344607488.db2.gz ZCOMVOFADLXQNL-UHFFFAOYSA-N 0 0 237.196 3.121 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1CC[C@H]2C[C@H]2C1 ZINC000403214057 345129668 /nfs/dbraw/zinc/12/96/68/345129668.db2.gz IUOASYPQOMSOAA-NTZNESFSSA-N 0 0 249.329 3.057 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1CC[C@@H]2C[C@@H]2C1 ZINC000403214058 345129358 /nfs/dbraw/zinc/12/93/58/345129358.db2.gz IUOASYPQOMSOAA-WZRBSPASSA-N 0 0 249.329 3.057 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+]CC[C@@H]1CC=CCC1 ZINC000529667319 324373860 /nfs/dbraw/zinc/37/38/60/324373860.db2.gz ZDFBSIUZWKECAZ-GFCCVEGCSA-N 0 0 249.329 3.367 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+]CC[C@H]1CC=CCC1 ZINC000529667320 324373381 /nfs/dbraw/zinc/37/33/81/324373381.db2.gz ZDFBSIUZWKECAZ-LBPRGKRZSA-N 0 0 249.329 3.367 10 10 BGCERN Cc1ccc(S(=O)C2C=CC=C2)cc1 ZINC000575124040 365212753 /nfs/dbraw/zinc/21/27/53/365212753.db2.gz BFIZBIOTFYTZHK-UHFFFAOYSA-N 0 0 204.294 3.394 10 10 BGCERN CCOc1ccc(N(C)C)cc1OC(F)(F)F ZINC000575397044 386998687 /nfs/dbraw/zinc/99/86/87/386998687.db2.gz ADNBTDHZKXDSFX-UHFFFAOYSA-N 0 0 249.232 3.050 10 10 BGCERN CCOc1cc(OC(F)(F)F)ccc1N(C)C ZINC000575397071 386999143 /nfs/dbraw/zinc/99/91/43/386999143.db2.gz FHKQYVKQKFGPLF-UHFFFAOYSA-N 0 0 249.232 3.050 10 10 BGCERN CCOc1ccc(N(C)C)c(OC(F)(F)F)c1 ZINC000575397124 386997732 /nfs/dbraw/zinc/99/77/32/386997732.db2.gz UEEQPLXPGAHVMO-UHFFFAOYSA-N 0 0 249.232 3.050 10 10 BGCERN CCOc1cc(N(C)C)ccc1OC(F)(F)F ZINC000575397140 386998077 /nfs/dbraw/zinc/99/80/77/386998077.db2.gz XITLKZRYYIKCNG-UHFFFAOYSA-N 0 0 249.232 3.050 10 10 BGCERN [NH3+][C@@H](CCF)c1c([O-])cc(Cl)cc1Cl ZINC000575438189 387106639 /nfs/dbraw/zinc/10/66/39/387106639.db2.gz HDLWPVDGPJNVFU-ZETCQYMHSA-N 0 0 238.089 3.058 10 10 BGCERN [NH3+][C@H](CCF)c1c([O-])cc(Cl)cc1Cl ZINC000575438320 387129059 /nfs/dbraw/zinc/12/90/59/387129059.db2.gz HDLWPVDGPJNVFU-SSDOTTSWSA-N 0 0 238.089 3.058 10 10 BGCERN [NH3+][C@@H](CCF)c1cc(Cl)cc(Cl)c1[O-] ZINC000575438499 387129697 /nfs/dbraw/zinc/12/96/97/387129697.db2.gz LKNGASZIENXSEM-QMMMGPOBSA-N 0 0 238.089 3.058 10 10 BGCERN [NH3+][C@H](CCF)c1cc(Cl)cc(Cl)c1[O-] ZINC000575438787 387118980 /nfs/dbraw/zinc/11/89/80/387118980.db2.gz LKNGASZIENXSEM-MRVPVSSYSA-N 0 0 238.089 3.058 10 10 BGCERN CC1=Cn2ncc(-c3ccccc3)c2[C@@H]1N=N ZINC000575448881 386750968 /nfs/dbraw/zinc/75/09/68/386750968.db2.gz OPQCHRICZRARSD-GFCCVEGCSA-N 0 0 224.267 3.497 10 10 BGCERN CC1=Cn2ncc(-c3ccccc3)c2[C@H]1N=N ZINC000575448882 386751024 /nfs/dbraw/zinc/75/10/24/386751024.db2.gz OPQCHRICZRARSD-LBPRGKRZSA-N 0 0 224.267 3.497 10 10 BGCERN CC[C@@H](C)Nc1c(N)cccc1Br ZINC000575490471 387266320 /nfs/dbraw/zinc/26/63/20/387266320.db2.gz NHKYDOILVLNUJS-SSDOTTSWSA-N 0 0 243.148 3.242 10 10 BGCERN CC[C@H](C)Nc1c(N)cccc1Br ZINC000575490474 387265490 /nfs/dbraw/zinc/26/54/90/387265490.db2.gz NHKYDOILVLNUJS-ZETCQYMHSA-N 0 0 243.148 3.242 10 10 BGCERN Cc1cnc(C2CC(Cc3ccc(N)cc3)C2)o1 ZINC000575601286 387361107 /nfs/dbraw/zinc/36/11/07/387361107.db2.gz VXMMVDCYCKYFCN-UHFFFAOYSA-N 0 0 242.322 3.302 10 10 BGCERN Nc1ccc(CCCCc2ccncc2)cc1 ZINC000584592980 358251067 /nfs/dbraw/zinc/25/10/67/358251067.db2.gz URBKQDGGGUIDBR-UHFFFAOYSA-N 0 0 226.323 3.229 10 10 BGCERN CNc1cc(C)ccc1C(=O)c1ccccc1 ZINC000584606084 358265508 /nfs/dbraw/zinc/26/55/08/358265508.db2.gz LUAKDINQTMKHRZ-UHFFFAOYSA-N 0 0 225.291 3.268 10 10 BGCERN O=C(c1ccccc1)c1cccc2c1NCCC2 ZINC000584606238 358265137 /nfs/dbraw/zinc/26/51/37/358265137.db2.gz GOGFAXSDYXYPQM-UHFFFAOYSA-N 0 0 237.302 3.276 10 10 BGCERN O=[N+]([O-])c1ccc(/N=N/c2ccc[nH]2)cc1 ZINC000584609195 358270608 /nfs/dbraw/zinc/27/06/08/358270608.db2.gz QHPXGOIMQXXIOL-OUKQBFOZSA-N 0 0 216.200 3.338 10 10 BGCERN CN(C)c1ccc(/C=C/C(F)(F)F)cc1 ZINC000584610121 358272683 /nfs/dbraw/zinc/27/26/83/358272683.db2.gz JQDGQZJSXHIQCM-BQYQJAHWSA-N 0 0 215.218 3.328 10 10 BGCERN CN(C)c1ccc(/C=C\C(F)(F)F)cc1 ZINC000584611564 358275880 /nfs/dbraw/zinc/27/58/80/358275880.db2.gz JQDGQZJSXHIQCM-FPLPWBNLSA-N 0 0 215.218 3.328 10 10 BGCERN Cc1[nH]c(=NN)sc1N=Nc1ccccc1 ZINC000584611670 358275717 /nfs/dbraw/zinc/27/57/17/358275717.db2.gz OQFMQBGVEYKPJO-CCEZHUSRSA-N 0 0 233.300 3.153 10 10 BGCERN CCc1ccc(Oc2ccc(O)c(O)c2)cc1 ZINC000584614306 358278669 /nfs/dbraw/zinc/27/86/69/358278669.db2.gz GHUZFORJQFJQHY-UHFFFAOYSA-N 0 0 230.263 3.453 10 10 BGCERN CCN(CC)/N=N/c1cccnc1Cl ZINC000584624608 358293122 /nfs/dbraw/zinc/29/31/22/358293122.db2.gz LNQVPYWWTDWJNS-OUKQBFOZSA-N 0 0 212.684 3.076 10 10 BGCERN CN(C)c1ccc(/C=C/C2=NCCCS2)cc1 ZINC000584636064 358320638 /nfs/dbraw/zinc/32/06/38/358320638.db2.gz NSYXBFWVYTYFPV-RMKNXTFCSA-N 0 0 246.379 3.301 10 10 BGCERN c1ccc2c(c1)Oc1cccc3c1N2CC3 ZINC000584643852 358329134 /nfs/dbraw/zinc/32/91/34/358329134.db2.gz MMQNIVBTSZZLQX-UHFFFAOYSA-N 0 0 209.248 3.487 10 10 BGCERN N#C/N=N\c1ccc(Br)cc1 ZINC000584659618 358311336 /nfs/dbraw/zinc/31/13/36/358311336.db2.gz VCGDTOCRBGUQHQ-KHPPLWFESA-N 0 0 210.034 3.014 10 10 BGCERN CC(C)c1ncc(Cc2ccc(N)cc2)s1 ZINC000616589109 349518457 /nfs/dbraw/zinc/51/84/57/349518457.db2.gz GDPYNGODPXVONW-UHFFFAOYSA-N 0 0 232.352 3.440 10 10 BGCERN Nc1ccc(Cc2cnc(C3CC3)s2)cc1 ZINC000616593914 350585951 /nfs/dbraw/zinc/58/59/51/350585951.db2.gz ZHSOZJSSCMROMH-UHFFFAOYSA-N 0 0 230.336 3.194 10 10 BGCERN Fc1ccccc1[C@H]1CNc2ccccc2N1 ZINC000616679061 351249203 /nfs/dbraw/zinc/24/92/03/351249203.db2.gz BSMMHYDYZKOFJE-CQSZACIVSA-N 0 0 228.270 3.404 10 10 BGCERN CNc1ccc([C@H]2CNc3ccccc3N2)cc1 ZINC000616679106 351249613 /nfs/dbraw/zinc/24/96/13/351249613.db2.gz BXFZHQQBTVKMLW-OAHLLOKOSA-N 0 0 239.322 3.307 10 10 BGCERN COc1ccccc1[C@H]1CNc2ccccc2N1 ZINC000616679152 351250474 /nfs/dbraw/zinc/25/04/74/351250474.db2.gz CNKYCJQIBKZKRS-CQSZACIVSA-N 0 0 240.306 3.274 10 10 BGCERN CNc1cccc([C@H]2CNc3ccccc3N2)c1 ZINC000616679269 351250139 /nfs/dbraw/zinc/25/01/39/351250139.db2.gz DQFGGOLICCHJDR-OAHLLOKOSA-N 0 0 239.322 3.307 10 10 BGCERN CNc1ccccc1[C@H]1CNc2ccccc2N1 ZINC000616680865 351248760 /nfs/dbraw/zinc/24/87/60/351248760.db2.gz QAGYFQANKXZWPL-OAHLLOKOSA-N 0 0 239.322 3.307 10 10 BGCERN COc1cccc([C@H]2CNc3ccccc3N2)c1 ZINC000616680944 351248580 /nfs/dbraw/zinc/24/85/80/351248580.db2.gz QWKUAZGPEDRWKH-OAHLLOKOSA-N 0 0 240.306 3.274 10 10 BGCERN Fc1ccccc1[C@@H]1CNc2ccccc2N1 ZINC000616689326 369112626 /nfs/dbraw/zinc/11/26/26/369112626.db2.gz BSMMHYDYZKOFJE-AWEZNQCLSA-N 0 0 228.270 3.404 10 10 BGCERN CNc1ccc([C@@H]2CNc3ccccc3N2)cc1 ZINC000616689333 369112669 /nfs/dbraw/zinc/11/26/69/369112669.db2.gz BXFZHQQBTVKMLW-HNNXBMFYSA-N 0 0 239.322 3.307 10 10 BGCERN COc1ccccc1[C@@H]1CNc2ccccc2N1 ZINC000616689346 369112350 /nfs/dbraw/zinc/11/23/50/369112350.db2.gz CNKYCJQIBKZKRS-AWEZNQCLSA-N 0 0 240.306 3.274 10 10 BGCERN CNc1cccc([C@@H]2CNc3ccccc3N2)c1 ZINC000616689373 369112661 /nfs/dbraw/zinc/11/26/61/369112661.db2.gz DQFGGOLICCHJDR-HNNXBMFYSA-N 0 0 239.322 3.307 10 10 BGCERN CNc1ccccc1[C@@H]1CNc2ccccc2N1 ZINC000616690557 369112673 /nfs/dbraw/zinc/11/26/73/369112673.db2.gz QAGYFQANKXZWPL-HNNXBMFYSA-N 0 0 239.322 3.307 10 10 BGCERN COc1cccc([C@@H]2CNc3ccccc3N2)c1 ZINC000616690579 369112406 /nfs/dbraw/zinc/11/24/06/369112406.db2.gz QWKUAZGPEDRWKH-HNNXBMFYSA-N 0 0 240.306 3.274 10 10 BGCERN CC([NH2+]Cc1cccc(F)c1[O-])(C1CC1)C1CC1 ZINC000700851650 712008295 /nfs/dbraw/zinc/00/82/95/712008295.db2.gz YCRXNMQTQYLIPU-UHFFFAOYSA-N 0 0 249.329 3.200 10 10 BGCERN CC1(C)CC(C[NH2+]Cc2cccc(F)c2[O-])C1 ZINC000701693570 712028077 /nfs/dbraw/zinc/02/80/77/712028077.db2.gz SXRCMSYIMXZAGW-UHFFFAOYSA-N 0 0 237.318 3.057 10 10 BGCERN CC[N@H+](Cc1cccc(F)c1[O-])[C@H](C)C(C)C ZINC000706644874 712150512 /nfs/dbraw/zinc/15/05/12/712150512.db2.gz HHLRSWWYZZMAGA-LLVKDONJSA-N 0 0 239.334 3.398 10 10 BGCERN CC[N@H+](Cc1cccc(F)c1[O-])[C@@H](C)C(C)C ZINC000706644939 712150524 /nfs/dbraw/zinc/15/05/24/712150524.db2.gz HHLRSWWYZZMAGA-NSHDSACASA-N 0 0 239.334 3.398 10 10 BGCERN C[C@@H](CC1CCC1)[NH2+]Cc1cccc(F)c1[O-] ZINC000710280261 712250099 /nfs/dbraw/zinc/25/00/99/712250099.db2.gz YZRRBGQUCBYJNH-JTQLQIEISA-N 0 0 237.318 3.200 10 10 BGCERN C[C@H](CC1CCC1)[NH2+]Cc1cccc(F)c1[O-] ZINC000710280262 712250008 /nfs/dbraw/zinc/25/00/08/712250008.db2.gz YZRRBGQUCBYJNH-SNVBAGLBSA-N 0 0 237.318 3.200 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+][C@@H]1C[C@@H]2CCCC[C@H]12 ZINC000712379749 712428893 /nfs/dbraw/zinc/42/88/93/712428893.db2.gz UHXXZROANUBENU-VHRBIJSZSA-N 0 0 249.329 3.200 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+]CC[C@@H]1C[C@H]1C1CC1 ZINC000712630497 712439267 /nfs/dbraw/zinc/43/92/67/712439267.db2.gz MGJNECWHWRJYLC-YPMHNXCESA-N 0 0 249.329 3.057 10 10 BGCERN CC(C)(C)Cn1ccc2cc(N)ccc21 ZINC000713202740 537797388 /nfs/dbraw/zinc/79/73/88/537797388.db2.gz WCKWGAPDFICLEE-UHFFFAOYSA-N 0 0 202.301 3.270 10 10 BGCERN [O-]c1c(F)cccc1C[NH2+]C1CCC=CCC1 ZINC000718125462 712746159 /nfs/dbraw/zinc/74/61/59/712746159.db2.gz XHGHXPGWGLKFKZ-UHFFFAOYSA-N 0 0 235.302 3.120 10 10 BGCERN C[N@H+](Cc1cccc(F)c1[O-])C1(C)CCCC1 ZINC000720372233 712836598 /nfs/dbraw/zinc/83/65/98/712836598.db2.gz JABUFLQIBBXWRU-UHFFFAOYSA-N 0 0 237.318 3.296 10 10 BGCERN CC[C@H](C)c1ccc(O)c([C@H]([NH3+])C2CC2)c1 ZINC000757132887 582508223 /nfs/dbraw/zinc/50/82/23/582508223.db2.gz MUBMPELUWXNYLW-LKFCYVNXSA-N 0 0 219.328 3.316 10 10 BGCERN CC[C@@H](C)c1ccc(O)c([C@@H]([NH3+])C2CC2)c1 ZINC000757132901 582508152 /nfs/dbraw/zinc/50/81/52/582508152.db2.gz MUBMPELUWXNYLW-OTYXRUKQSA-N 0 0 219.328 3.316 10 10 BGCERN CC[C@H](C)c1ccc(O)c([C@@H]([NH3+])C2CC2)c1 ZINC000757132905 582508388 /nfs/dbraw/zinc/50/83/88/582508388.db2.gz MUBMPELUWXNYLW-XPTSAGLGSA-N 0 0 219.328 3.316 10 10 BGCERN CC[C@@H](C)c1ccc(O)c([C@H]([NH3+])C2CC2)c1 ZINC000757132908 582508666 /nfs/dbraw/zinc/50/86/66/582508666.db2.gz MUBMPELUWXNYLW-YMTOWFKASA-N 0 0 219.328 3.316 10 10 BGCERN C[C@@H]([NH3+])c1c([O-])c(Cl)cc(Cl)c1Cl ZINC000757133694 582510005 /nfs/dbraw/zinc/51/00/05/582510005.db2.gz VMTWQPSXDQFHMZ-GSVOUGTGSA-N 0 0 240.517 3.372 10 10 BGCERN C[C@H]([NH3+])c1c([O-])c(Cl)cc(Cl)c1Cl ZINC000757133712 586426774 /nfs/dbraw/zinc/42/67/74/586426774.db2.gz VMTWQPSXDQFHMZ-VKHMYHEASA-N 0 0 240.517 3.372 10 10 BGCERN Cc1cc(Cl)c([O-])c([C@H]([NH3+])CC(C)C)c1 ZINC000757133799 582510208 /nfs/dbraw/zinc/51/02/08/582510208.db2.gz XVUMNOUOQUVLFR-LLVKDONJSA-N 0 0 227.735 3.400 10 10 BGCERN Cc1cc(Cl)c([O-])c([C@@H]([NH3+])CC(C)C)c1 ZINC000757133814 582510513 /nfs/dbraw/zinc/51/05/13/582510513.db2.gz XVUMNOUOQUVLFR-NSHDSACASA-N 0 0 227.735 3.400 10 10 BGCERN Cc1cc(Cl)c([O-])c([C@H]([NH3+])c2ccccc2)c1 ZINC000757141907 643303780 /nfs/dbraw/zinc/30/37/80/643303780.db2.gz BJWABOVEGAIUGZ-CYBMUJFWSA-N 0 0 247.725 3.402 10 10 BGCERN Cc1cc(Cl)c([O-])c([C@@H]([NH3+])c2ccccc2)c1 ZINC000757141913 643303639 /nfs/dbraw/zinc/30/36/39/643303639.db2.gz BJWABOVEGAIUGZ-ZDUSSCGKSA-N 0 0 247.725 3.402 10 10 BGCERN CC(C)C[C@H]([NH3+])c1cc(Cl)c(F)cc1[O-] ZINC000757142242 643303807 /nfs/dbraw/zinc/30/38/07/643303807.db2.gz CALSBCYEBGKXDF-JTQLQIEISA-N 0 0 231.698 3.231 10 10 BGCERN CC(C)C[C@@H]([NH3+])c1cc(Cl)c(F)cc1[O-] ZINC000757142243 643304068 /nfs/dbraw/zinc/30/40/68/643304068.db2.gz CALSBCYEBGKXDF-SNVBAGLBSA-N 0 0 231.698 3.231 10 10 BGCERN CC(C)(C)[C@@H]([NH3+])c1cc(Cl)c(F)cc1[O-] ZINC000757146000 586428396 /nfs/dbraw/zinc/42/83/96/586428396.db2.gz QWNXJLUETBBUNI-JTQLQIEISA-N 0 0 231.698 3.231 10 10 BGCERN CC(C)(C)[C@H]([NH3+])c1cc(Cl)c(F)cc1[O-] ZINC000757146001 582528923 /nfs/dbraw/zinc/52/89/23/582528923.db2.gz QWNXJLUETBBUNI-SNVBAGLBSA-N 0 0 231.698 3.231 10 10 BGCERN Cc1cc(Cl)c([O-])c([C@@H]([NH3+])C(C)(C)C)c1 ZINC000757146341 582529751 /nfs/dbraw/zinc/52/97/51/582529751.db2.gz SOMRNDHEWQBQJU-LLVKDONJSA-N 0 0 227.735 3.400 10 10 BGCERN Cc1cc(Cl)c([O-])c([C@H]([NH3+])C(C)(C)C)c1 ZINC000757146353 582529632 /nfs/dbraw/zinc/52/96/32/582529632.db2.gz SOMRNDHEWQBQJU-NSHDSACASA-N 0 0 227.735 3.400 10 10 BGCERN CCc1ccc(CSc2ncc(N)s2)o1 ZINC000757167567 582548900 /nfs/dbraw/zinc/54/89/00/582548900.db2.gz WXMDACZCGFJILR-UHFFFAOYSA-N 0 0 240.353 3.173 10 10 BGCERN Nc1cnc(SCc2ccc(Cl)o2)s1 ZINC000757170498 586433043 /nfs/dbraw/zinc/43/30/43/586433043.db2.gz PQKMESOVKJIEGS-UHFFFAOYSA-N 0 0 246.744 3.264 10 10 BGCERN