smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1oc(C)c([O-])c1Oc1cc(Br)ccc1[O-] ZINC001225701377 1085451756 /nfs/dbraw/zinc/45/17/56/1085451756.db2.gz CUZRUJFGVYPNGP-ZETCQYMHSA-N -2 3 313.147 3.143 20 30 DGEDHL N#Cc1ccc([O-])c(Nc2cc(C(=O)[O-])c(Cl)cc2F)c1 ZINC001214746260 1093846061 /nfs/dbraw/zinc/84/60/61/1093846061.db2.gz WMQYWPROAXBAEJ-UHFFFAOYSA-N -2 3 306.680 3.498 20 30 DGEDHL N#Cc1cc(Nc2ccc(Cl)c(C(=O)[O-])c2F)ccc1[O-] ZINC001215698153 1094035314 /nfs/dbraw/zinc/03/53/14/1094035314.db2.gz MSAYCPLYYFTZNZ-UHFFFAOYSA-N -2 3 306.680 3.498 20 30 DGEDHL C#C[C@@H](Oc1cc2c([O-])c3c(=O)cccc-3oc2cc1[O-])C(C)C ZINC001227308758 1096914720 /nfs/dbraw/zinc/91/47/20/1096914720.db2.gz FGCWZZBPWUNEET-CQSZACIVSA-N -2 3 324.332 3.394 20 30 DGEDHL C#CC[C@@H](C)Oc1cc2c([O-])c3c(=O)cccc-3oc2cc1[O-] ZINC001227308560 1096914821 /nfs/dbraw/zinc/91/48/21/1096914821.db2.gz DCWWCGUFNLCRFO-SNVBAGLBSA-N -2 3 310.305 3.148 20 30 DGEDHL C=C[C@]1(C)CC[C@H](Oc2cc([O-])cc([O-])c2[N+](=O)[O-])C(C)(C)O1 ZINC001228972849 1097230021 /nfs/dbraw/zinc/23/00/21/1097230021.db2.gz DZRMZAHJZDVHIP-XJKSGUPXSA-N -2 3 323.345 3.287 20 30 DGEDHL Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc([O-])c(C#N)c1 ZINC001257621472 1106612641 /nfs/dbraw/zinc/61/26/41/1106612641.db2.gz RHGSEAIZHHAIKZ-UHFFFAOYSA-N -2 3 322.773 3.027 20 30 DGEDHL Cc1cc(C(=O)/C=C/c2cccc(OCC(=O)[O-])c2)ccc1[O-] ZINC000113709288 620942201 /nfs/dbraw/zinc/94/22/01/620942201.db2.gz CQXYMXPKJKNZBR-FNORWQNLSA-N -2 3 312.321 3.060 20 30 DGEDHL CCCC[C@H](/N=C/c1cc(Br)ccc1[O-])C(=O)[O-] ZINC001595634935 981895728 /nfs/dbraw/zinc/89/57/28/981895728.db2.gz ZGVKGYACMFWWAL-UXYFDLPDSA-N -2 3 314.179 3.217 20 30 DGEDHL Cc1nc2ccccc2c(C(=O)Nc2ccc(C#N)cc2[O-])c1[O-] ZINC001149198492 1092667844 /nfs/dbraw/zinc/66/78/44/1092667844.db2.gz VAKKXQDIQLHUFQ-UHFFFAOYSA-N -2 3 319.320 3.078 20 30 DGEDHL N#Cc1cc(NC(=O)c2cc3cccc(O)c3cc2[O-])ccc1[O-] ZINC001149651297 1092719294 /nfs/dbraw/zinc/71/92/94/1092719294.db2.gz JBESOYBYTUWFDB-UHFFFAOYSA-N -2 3 320.304 3.081 20 30 DGEDHL C=C[C@@]1(C)CC[C@H](Oc2cc([O-])cc([O-])c2[N+](=O)[O-])C(C)(C)O1 ZINC001228972846 1097229750 /nfs/dbraw/zinc/22/97/50/1097229750.db2.gz DZRMZAHJZDVHIP-BBRMVZONSA-N -2 3 323.345 3.287 20 30 DGEDHL C=CC(C=C)Oc1cc([O-])cc2oc3c([O-])cccc3c(=O)c12 ZINC001234743084 1098658557 /nfs/dbraw/zinc/65/85/57/1098658557.db2.gz YBIADANFLKZMTN-UHFFFAOYSA-N -2 3 310.305 3.477 20 30 DGEDHL N#Cc1ccc(C(=O)Nc2cc3ccccc3cc2[O-])c([O-])c1 ZINC001195750768 1101198327 /nfs/dbraw/zinc/19/83/27/1101198327.db2.gz LWHSVZRPWJPZDP-UHFFFAOYSA-N -2 3 304.305 3.375 20 30 DGEDHL C=CCCS(=O)(=O)[N-]c1cc(Cc2ccccc2)ccc1[O-] ZINC000120272595 431725460 /nfs/dbraw/zinc/72/54/60/431725460.db2.gz BCRSLPJVPLYHID-UHFFFAOYSA-N -2 3 317.410 3.301 20 30 DGEDHL COc1cccc([O-])c1/C=N\[C@@H](CCC(=O)[O-])c1ccccc1 ZINC000738107071 574859437 /nfs/dbraw/zinc/85/94/37/574859437.db2.gz STMKSFGLKLNGAD-CCRNYGKSSA-N -2 3 313.353 3.426 20 30 DGEDHL Cc1csc(C(C#N)=C([O-])c2ccc(C)c(NC(=O)[O-])c2)n1 ZINC000830655739 629292994 /nfs/dbraw/zinc/29/29/94/629292994.db2.gz WCVYJGDDDMEKDC-LLVKDONJSA-N -2 3 315.354 3.340 20 30 DGEDHL O=C([O-])c1ccc(C(=O)/C=C\c2c(F)ccc([O-])c2F)s1 ZINC000794937015 661114763 /nfs/dbraw/zinc/11/47/63/661114763.db2.gz DSZVAZCIGRUDMH-IWQZZHSRSA-N -2 3 310.277 3.326 20 30 DGEDHL COc1cc(/C=C\C(=O)c2ccc(O)cc2[O-])cc(Cl)c1[O-] ZINC000255685047 655889992 /nfs/dbraw/zinc/88/99/92/655889992.db2.gz FVSDKIKEYAUBHV-DJWKRKHSSA-N -2 3 320.728 3.362 20 30 DGEDHL O=C([O-])COc1ccc(N=Cc2cc(Cl)ccc2[O-])cc1 ZINC001610786629 1193408367 /nfs/dbraw/zinc/40/83/67/1193408367.db2.gz PTOSYLIHWUJQDW-UHFFFAOYSA-N -2 3 305.717 3.260 20 30 DGEDHL CC(C)[C@H](C(=O)[O-])C(=O)N([O-])Cc1cc(Cl)cc(Cl)c1 ZINC001588815021 961559907 /nfs/dbraw/zinc/55/99/07/961559907.db2.gz BJSRLACPODEZRL-NSHDSACASA-N -2 3 320.172 3.068 20 30 DGEDHL O=C(c1cc(F)cc(Cl)c1[O-])N([O-])Cc1ccc(F)cc1 ZINC001649069905 1090588564 /nfs/dbraw/zinc/58/85/64/1090588564.db2.gz LMRABMCXTNNJNN-UHFFFAOYSA-N -2 3 313.687 3.355 20 30 DGEDHL C=C[C@@]1(C)CC[C@@H](C(C)(C)Oc2cc([O-])cc([O-])c2[N+](=O)[O-])O1 ZINC001228972579 1097229803 /nfs/dbraw/zinc/22/98/03/1097229803.db2.gz ZJODLVUJHQZEIC-BBRMVZONSA-N -2 3 323.345 3.287 20 30 DGEDHL N#CC1CC(Oc2cc([O-])cc3oc4c([O-])cccc4c(=O)c23)C1 ZINC001234741183 1098658281 /nfs/dbraw/zinc/65/82/81/1098658281.db2.gz GOQXEGPBDRTVPX-UHFFFAOYSA-N -2 3 323.304 3.038 20 30 DGEDHL CC(C)c1cccc(S(=O)(=O)[N-]c2ccc([O-])cc2C#N)c1 ZINC001195158537 1101089544 /nfs/dbraw/zinc/08/95/44/1101089544.db2.gz AXORJOBVIJQQFW-UHFFFAOYSA-N -2 3 316.382 3.188 20 30 DGEDHL Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(C#N)c2)cc1Cl ZINC001259135700 1107083963 /nfs/dbraw/zinc/08/39/63/1107083963.db2.gz DKCRAQRIDYOOHR-UHFFFAOYSA-N -2 3 322.773 3.027 20 30 DGEDHL O=C([O-])c1ccc(C(=O)/C=C/c2ccc([O-])c(Cl)c2)c([O-])c1 ZINC000806560936 617634865 /nfs/dbraw/zinc/63/48/65/617634865.db2.gz QASUIZWUWGXXJG-ORCRQEGFSA-N -3 3 318.712 3.346 20 30 DGEDHL COc1cc(C=NNc2cccc(C(=O)[O-])c2)cc(Cl)c1[O-] ZINC000916255335 620622090 /nfs/dbraw/zinc/62/20/90/620622090.db2.gz SOPKWJHLLPBXPY-UHFFFAOYSA-N -2 3 320.732 3.198 20 30 DGEDHL COc1cc(C(=O)/C=C/c2cc(C(=O)[O-])cs2)ccc1[O-] ZINC000765822739 622289769 /nfs/dbraw/zinc/28/97/69/622289769.db2.gz BJSCQINTQOKAJO-HWKANZROSA-N -2 3 304.323 3.057 20 30 DGEDHL Cc1cc([O-])cc2c1C(=O)C(=N[N-]c1c(F)cccc1Cl)O2 ZINC000769827340 622566152 /nfs/dbraw/zinc/56/61/52/622566152.db2.gz SWRXESKYVMTVKH-UHFFFAOYSA-N -2 3 320.707 3.494 20 30 DGEDHL O=C(/C=C\c1c(F)ccc([O-])c1F)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000794945268 661115570 /nfs/dbraw/zinc/11/55/70/661115570.db2.gz HQPHBHZUVIGOQM-DJWKRKHSSA-N -2 3 321.235 3.180 20 30 DGEDHL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N([O-])CCCCc1ccccc1 ZINC001608802150 1193304769 /nfs/dbraw/zinc/30/47/69/1193304769.db2.gz CFWFGRMWNHLPAG-JKSUJKDBSA-N -2 3 319.401 3.118 20 30 DGEDHL O=C([O-])c1ccc(NN=Cc2ccc([O-])c(F)c2)cc1Cl ZINC001610835435 1193412131 /nfs/dbraw/zinc/41/21/31/1193412131.db2.gz HGCLOCANVDVTFE-UHFFFAOYSA-N -2 3 308.696 3.329 20 30 DGEDHL CCCCCCCCS(=O)(=O)[N-]c1nc(C)ccc1[O-] ZINC001187992956 1099651566 /nfs/dbraw/zinc/65/15/66/1099651566.db2.gz ANRDIJXQNPHALY-UHFFFAOYSA-N -2 3 300.424 3.198 20 30 DGEDHL N#Cc1ccc(NC(=O)c2ccc([O-])c(C(F)(F)F)c2)c([O-])c1 ZINC001188589684 1099800095 /nfs/dbraw/zinc/80/00/95/1099800095.db2.gz VKSCYMOIUNTTAT-UHFFFAOYSA-N -2 3 322.242 3.241 20 30 DGEDHL Cc1coc(NC(=O)c2c([O-])cc3ccccc3c2[O-])c1C#N ZINC001154023329 1088443897 /nfs/dbraw/zinc/44/38/97/1088443897.db2.gz SWQTVMPHJORBMM-UHFFFAOYSA-N -2 3 308.293 3.276 20 30 DGEDHL C[C@H](CS)Oc1cc2c([O-])c3c(=O)cccc-3oc2cc1[O-] ZINC001227309791 1096914788 /nfs/dbraw/zinc/91/47/88/1096914788.db2.gz QKXLNRVREUONPZ-MRVPVSSYSA-N -2 3 318.350 3.055 20 30 DGEDHL C=C[C@@H](C)Oc1cc([O-])cc2oc3c(O)ccc(=O)c-3c([O-])c12 ZINC001234122909 1098499255 /nfs/dbraw/zinc/49/92/55/1098499255.db2.gz BYEWNKZUZPZRMW-MRVPVSSYSA-N -2 3 314.293 3.016 20 30 DGEDHL C=C[C@@H](C)Oc1c([O-])ccc2c([O-])c3c(=O)cc(O)cc-3oc21 ZINC001234752125 1098659769 /nfs/dbraw/zinc/65/97/69/1098659769.db2.gz FESOERLYAWVTGD-MRVPVSSYSA-N -2 3 314.293 3.016 20 30 DGEDHL N#Cc1cc([O-])ccc1[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC001250722864 1105566961 /nfs/dbraw/zinc/56/69/61/1105566961.db2.gz ADTSFPKNGUSEOE-UHFFFAOYSA-N -2 3 324.361 3.218 20 30 DGEDHL O=C(c1cc(F)cc(F)c1[O-])N([O-])Cc1ccccc1Cl ZINC001306894494 1111247630 /nfs/dbraw/zinc/24/76/30/1111247630.db2.gz MVVNTWZCBZWTRE-UHFFFAOYSA-N -2 3 313.687 3.355 20 30 DGEDHL CCC[C@H](C#Cc1ccccc1)OCCCCP(=O)([O-])[O-] ZINC001225018986 1096336283 /nfs/dbraw/zinc/33/62/83/1096336283.db2.gz NPFYMTVXCPHXLL-MRXNPFEDSA-N -2 3 310.330 3.181 20 30 DGEDHL N#Cc1cc(NC(=O)c2ccc([O-])c(C(F)(F)F)c2)ccc1[O-] ZINC001188587909 1099800813 /nfs/dbraw/zinc/80/08/13/1099800813.db2.gz XKKPRXSJCZOJII-UHFFFAOYSA-N -2 3 322.242 3.241 20 30 DGEDHL C=CCC1(S(=O)(=O)[N-]c2c([O-])cccc2C(F)(F)F)CC1 ZINC001190814896 1100352333 /nfs/dbraw/zinc/35/23/33/1100352333.db2.gz RUIXETYUYSTROV-UHFFFAOYSA-N -2 3 321.320 3.261 20 30 DGEDHL N#Cc1ccc(F)c(F)c1[N-]C(=O)c1c(F)ccc([O-])c1F ZINC001192539518 1100637034 /nfs/dbraw/zinc/63/70/34/1100637034.db2.gz KWSRJHFLQDHJLO-UHFFFAOYSA-N -2 3 310.206 3.073 20 30 DGEDHL C[C@@H](Oc1cccc(/C=C2\Cc3c(cccc3[O-])C2=O)c1)C(=O)[O-] ZINC000746683563 575470047 /nfs/dbraw/zinc/47/00/47/575470047.db2.gz DDHLEPSHYHMELV-KAQJVSAMSA-N -2 3 324.332 3.067 20 30 DGEDHL Cc1cc(C(=O)/C=C\c2cccc(OCC(=O)[O-])c2)ccc1[O-] ZINC000113709290 620942192 /nfs/dbraw/zinc/94/21/92/620942192.db2.gz CQXYMXPKJKNZBR-ALCCZGGFSA-N -2 3 312.321 3.060 20 30 DGEDHL CCC(=NNc1ccccc1C(=O)[O-])c1ccc([O-])c(F)c1 ZINC000764668195 622211682 /nfs/dbraw/zinc/21/16/82/622211682.db2.gz XYLFNMMPCVZOMU-UHFFFAOYSA-N -2 3 302.305 3.456 20 30 DGEDHL CCC(N=Nc1ccccc1C(=O)[O-])c1ccc([O-])c(F)c1 ZINC000764668195 622211685 /nfs/dbraw/zinc/21/16/85/622211685.db2.gz XYLFNMMPCVZOMU-UHFFFAOYSA-N -2 3 302.305 3.456 20 30 DGEDHL C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1ccc(C(=O)[O-])o1 ZINC001604618761 1193084753 /nfs/dbraw/zinc/08/47/53/1193084753.db2.gz TVTNTTBOGIWSBE-WRDFDADTSA-N -2 3 302.257 3.206 20 30 DGEDHL C=CCCC[C@H](NC(=O)c1cc([O-])c2ccccc2c1)C(=O)[O-] ZINC001588793036 984214750 /nfs/dbraw/zinc/21/47/50/984214750.db2.gz RMFHOTPNQJLWML-HNNXBMFYSA-N -2 3 313.353 3.085 20 30 DGEDHL COc1ccc(C/N=C\c2cc(Cl)ccc2[O-])cc1C(=O)[O-] ZINC001599563377 998242450 /nfs/dbraw/zinc/24/24/50/998242450.db2.gz HSJOYUAQIBYMSU-NVMNQCDNSA-N -2 3 319.744 3.372 20 30 DGEDHL N#Cc1cc(Nc2cc(C(=O)[O-])c(Cl)cc2F)ccc1[O-] ZINC001214748507 1093845669 /nfs/dbraw/zinc/84/56/69/1093845669.db2.gz VMGJEXLNHGIDDL-UHFFFAOYSA-N -2 3 306.680 3.498 20 30 DGEDHL C#CC[C@H](C)Oc1cc2c([O-])c3c(=O)cccc-3oc2cc1[O-] ZINC001227308558 1096914758 /nfs/dbraw/zinc/91/47/58/1096914758.db2.gz DCWWCGUFNLCRFO-JTQLQIEISA-N -2 3 310.305 3.148 20 30 DGEDHL Cc1cc(Cl)cc(NC(=O)c2cc([O-])cc(C#N)c2)c1[O-] ZINC000614298015 400871546 /nfs/dbraw/zinc/87/15/46/400871546.db2.gz XDKOEEHMXYGVSD-UHFFFAOYSA-N -2 3 302.717 3.184 20 30 DGEDHL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2ccc([O-])c(Cl)c2)c1 ZINC000757475140 621715895 /nfs/dbraw/zinc/71/58/95/621715895.db2.gz XYCATDVSHSVPGZ-DAFODLJHSA-N -3 3 318.712 3.346 20 30 DGEDHL CC(C)(CC/N=C/c1cc(Br)ccc1[O-])C(=O)[O-] ZINC001609674468 1193348366 /nfs/dbraw/zinc/34/83/66/1193348366.db2.gz FASFXUMNCZPURO-OVCLIPMQSA-N -2 3 314.179 3.075 20 30 DGEDHL CCC(CC)(C(=O)[O-])C(=O)N([O-])Cc1cccc2ccccc21 ZINC001589470960 954924796 /nfs/dbraw/zinc/92/47/96/954924796.db2.gz ZOTIXCDWIHKVBM-UHFFFAOYSA-N -2 3 315.369 3.449 20 30 DGEDHL CC(=NNc1cccc(F)c1C(=O)[O-])c1cc(F)ccc1[O-] ZINC001589017619 985004900 /nfs/dbraw/zinc/00/49/00/985004900.db2.gz WHYRQZNUHKWMQJ-UHFFFAOYSA-N -2 3 306.268 3.205 20 30 DGEDHL Cc1cc(S(=O)(=O)[N-]c2ccc([O-])c(C#N)c2)ccc1Cl ZINC001185530128 1084465447 /nfs/dbraw/zinc/46/54/47/1084465447.db2.gz UIXBZRNSIHVWQW-UHFFFAOYSA-N -2 3 322.773 3.027 20 30 DGEDHL Cc1[nH]c(NC(=O)c2c([O-])cc3ccccc3c2[O-])c(C#N)c1C ZINC001154022860 1088445365 /nfs/dbraw/zinc/44/53/65/1088445365.db2.gz HBGVCKGWJHUWQD-UHFFFAOYSA-N -2 3 321.336 3.320 20 30 DGEDHL C=CC[C@@H](C)Oc1cc([O-])ccc1C(=O)c1ccc(O)cc1[O-] ZINC001228119036 1097054603 /nfs/dbraw/zinc/05/46/03/1097054603.db2.gz AYXCHLAOXUUOCJ-LLVKDONJSA-N -2 3 314.337 3.378 20 30 DGEDHL CC(C)c1cccc(S(=O)(=O)[N-]c2ccc([O-])c(C#N)c2)c1 ZINC001195156760 1101088222 /nfs/dbraw/zinc/08/82/22/1101088222.db2.gz PNNNTRIHSHBXEA-UHFFFAOYSA-N -2 3 316.382 3.188 20 30 DGEDHL C[C@H]1CCN(C(=O)c2ccc(C#N)c([O-])c2)c2c([O-])cccc21 ZINC000188872549 274559151 /nfs/dbraw/zinc/55/91/51/274559151.db2.gz SFXCFLUPDVOFQM-NSHDSACASA-N -2 3 308.337 3.123 20 30 DGEDHL N#Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2[O-])cc1[O-] ZINC000189033734 432760574 /nfs/dbraw/zinc/76/05/74/432760574.db2.gz LHGXJHYJNVLZFC-UHFFFAOYSA-N -2 3 322.242 3.241 20 30 DGEDHL Cc1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)cc1[O-] ZINC000160716180 432737583 /nfs/dbraw/zinc/73/75/83/432737583.db2.gz KOHUEBUXFCVEKD-UHFFFAOYSA-N -2 3 322.773 3.027 20 30 DGEDHL O=C([O-])CSCc1cccc(N=Cc2cccc([O-])c2O)c1 ZINC000739869017 574913961 /nfs/dbraw/zinc/91/39/61/574913961.db2.gz XDRXZVXAGQPFKH-UHFFFAOYSA-N -2 3 317.366 3.166 20 30 DGEDHL Cc1csc(C(C#N)=C([O-])c2ccc(C)c(NC(=O)[O-])c2)n1 ZINC000830655741 629292919 /nfs/dbraw/zinc/29/29/19/629292919.db2.gz WCVYJGDDDMEKDC-NSHDSACASA-N -2 3 315.354 3.340 20 30 DGEDHL CC(C)(CCN=Nc1nc2ccccc2[n-]c1=S)C(=O)[O-] ZINC001590654906 990349852 /nfs/dbraw/zinc/34/98/52/990349852.db2.gz YLKCEUWKJNYYDM-UHFFFAOYSA-N -2 3 304.375 3.191 20 30 DGEDHL Cc1cc(S(=O)(=O)[N-]c2ccc([O-])cc2C#N)ccc1Cl ZINC001185529330 1084465747 /nfs/dbraw/zinc/46/57/47/1084465747.db2.gz AFPODXPTCMZGMR-UHFFFAOYSA-N -2 3 322.773 3.027 20 30 DGEDHL CCC[C@@H](C#Cc1ccccc1)OCCCCP(=O)([O-])[O-] ZINC001225018985 1096336642 /nfs/dbraw/zinc/33/66/42/1096336642.db2.gz NPFYMTVXCPHXLL-INIZCTEOSA-N -2 3 310.330 3.181 20 30 DGEDHL Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2C#N)cc1Cl ZINC001259136107 1107085046 /nfs/dbraw/zinc/08/50/46/1107085046.db2.gz QFQVKYJRYTVTDW-UHFFFAOYSA-N -2 3 322.773 3.027 20 30 DGEDHL Cn1cc(/C=C/C(=O)c2ccc([O-])cc2[O-])c(C(C)(C)C)n1 ZINC000093902058 431918433 /nfs/dbraw/zinc/91/84/33/431918433.db2.gz LUOKNVYMBUXNIY-VMPITWQZSA-N -2 3 300.358 3.025 20 30 DGEDHL CCCCN([O-])C(=O)c1nn(-c2ccc(C(C)C)cc2)cc1[O-] ZINC001651229540 1195428876 /nfs/dbraw/zinc/42/88/76/1195428876.db2.gz QBBSBQZGUMBCCJ-UHFFFAOYSA-N -2 3 317.389 3.333 20 30 DGEDHL CC(C)(CC(=O)[O-])CC(=O)N([O-])Cc1cccc2ccccc21 ZINC001590626386 990314317 /nfs/dbraw/zinc/31/43/17/990314317.db2.gz NHRZGFPCPMLZBL-UHFFFAOYSA-N -2 3 315.369 3.449 20 30 DGEDHL CCCCCCC[C@H](C)C(=O)NCCCCP(=O)([O-])[O-] ZINC001181133737 1083415077 /nfs/dbraw/zinc/41/50/77/1083415077.db2.gz ZEUXGYJXOAZDAX-ZDUSSCGKSA-N -2 3 307.371 3.057 20 30 DGEDHL N#Cc1sccc1NC(=O)c1c([O-])cc2ccccc2c1[O-] ZINC001154023474 1088444884 /nfs/dbraw/zinc/44/48/84/1088444884.db2.gz XGPVRZIIMRQSCP-UHFFFAOYSA-N -2 3 310.334 3.436 20 30 DGEDHL C=CCC1(S(=O)(=O)[N-]c2c([O-])ccc3ccccc32)CC1 ZINC001190806782 1100341134 /nfs/dbraw/zinc/34/11/34/1100341134.db2.gz RTVGNZXHQKWRDG-UHFFFAOYSA-N -2 3 303.383 3.396 20 30 DGEDHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc([O-])cc2)c(C#N)c1 ZINC001195797019 1101203711 /nfs/dbraw/zinc/20/37/11/1101203711.db2.gz UZFHMCCWFHKFHY-UHFFFAOYSA-N -2 3 316.382 3.188 20 30 DGEDHL C[C@@H](CC#N)N(C)Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000728902417 575193159 /nfs/dbraw/zinc/19/31/59/575193159.db2.gz PBDJUGMIGBBSME-ZDUSSCGKSA-N -2 3 324.380 3.063 20 30 DGEDHL O=C([O-])CCOc1cccc(/C=C2\Cc3c(cccc3[O-])C2=O)c1 ZINC000746685184 575470190 /nfs/dbraw/zinc/47/01/90/575470190.db2.gz ZNVPQHNEAVHZBD-UKTHLTGXSA-N -2 3 324.332 3.068 20 30 DGEDHL C[C@H](Oc1cccc(/C=C\C(=O)c2cccc([O-])c2)c1)C(=O)[O-] ZINC000746683416 575470238 /nfs/dbraw/zinc/47/02/38/575470238.db2.gz KWJRPUGKBXKBRQ-LAUAKBEESA-N -2 3 312.321 3.140 20 30 DGEDHL CCN(CCC#N)Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000102885221 630302252 /nfs/dbraw/zinc/30/22/52/630302252.db2.gz WQFCOVPIFWGDLR-UHFFFAOYSA-N -2 3 324.380 3.064 20 30 DGEDHL C[C@@H]1c2c(c([O-])ccc2F)C(=O)/C1=C/c1ccc(C(=O)[O-])o1 ZINC001604618759 1193084797 /nfs/dbraw/zinc/08/47/97/1193084797.db2.gz TVTNTTBOGIWSBE-QCCBYXMRSA-N -2 3 302.257 3.206 20 30 DGEDHL C=CCCC[C@@H](NC(=O)c1cc([O-])c2ccccc2c1)C(=O)[O-] ZINC001588793038 984215603 /nfs/dbraw/zinc/21/56/03/984215603.db2.gz RMFHOTPNQJLWML-OAHLLOKOSA-N -2 3 313.353 3.085 20 30 DGEDHL Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1C#N ZINC001201317346 1102552582 /nfs/dbraw/zinc/55/25/82/1102552582.db2.gz PYFPKJDRXMUSPL-UHFFFAOYSA-N -2 3 322.773 3.027 20 30 DGEDHL Cc1csc(C(C#N)=C([O-])c2ccc(NC(=O)[O-])c(C)c2)n1 ZINC000830655313 629292890 /nfs/dbraw/zinc/29/28/90/629292890.db2.gz NMPWERNUEOHQDG-LLVKDONJSA-N -2 3 315.354 3.340 20 30 DGEDHL C=C(C)CO[N-]C(=O)N=c1nc(Sc2ccccc2)[n-]s1 ZINC001669225376 1197444397 /nfs/dbraw/zinc/44/43/97/1197444397.db2.gz XCECBHJHBISTLA-UHFFFAOYSA-N -2 3 322.415 3.319 20 30 DGEDHL CC1(C)C[C@@]1(C(=O)[O-])C(=O)N([O-])Cc1cccc2ccccc21 ZINC001589211123 956689200 /nfs/dbraw/zinc/68/92/00/956689200.db2.gz IZSUYPQABCXWAZ-SFHVURJKSA-N -2 3 313.353 3.059 20 30 DGEDHL C=CC(C=C)Oc1cc([O-])ccc1C(=O)c1ccc(O)cc1[O-] ZINC001228124093 1097056186 /nfs/dbraw/zinc/05/61/86/1097056186.db2.gz XVROCYVNTXVIPD-UHFFFAOYSA-N -2 3 312.321 3.154 20 30 DGEDHL C=C[C@]1(C)CC[C@H](C(C)(C)Oc2cc([O-])cc([O-])c2[N+](=O)[O-])O1 ZINC001228972581 1097230104 /nfs/dbraw/zinc/23/01/04/1097230104.db2.gz ZJODLVUJHQZEIC-CZUORRHYSA-N -2 3 323.345 3.287 20 30 DGEDHL Cc1ccc(S(=O)(=O)[N-]c2cc([O-])cc(Cl)c2)cc1C#N ZINC001201319859 1102554361 /nfs/dbraw/zinc/55/43/61/1102554361.db2.gz LCDMQEVJXSPYMY-UHFFFAOYSA-N -2 3 322.773 3.027 20 30 DGEDHL Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc([O-])cc1C#N ZINC001257620823 1106612830 /nfs/dbraw/zinc/61/28/30/1106612830.db2.gz FZBNQCJQWNAZJK-UHFFFAOYSA-N -2 3 322.773 3.027 20 30 DGEDHL COc1ccc(/C=C/C(=O)c2ccc([O-])cc2[O-])c(OC)c1 ZINC000027519054 431688179 /nfs/dbraw/zinc/68/81/79/431688179.db2.gz JIEXXTPDFRDQKC-XBXARRHUSA-N -2 3 300.310 3.011 20 30 DGEDHL Cc1cc([O-])cc2c1C(=O)C(=N[N-]c1cc(F)c(F)cc1F)O2 ZINC000734301755 574655631 /nfs/dbraw/zinc/65/56/31/574655631.db2.gz NRFWOTBSSDBFHL-UHFFFAOYSA-N -2 3 322.242 3.119 20 30 DGEDHL O=C([O-])CSCc1cccc(N=Cc2ccccc2[O-])c1 ZINC000739867502 574913947 /nfs/dbraw/zinc/91/39/47/574913947.db2.gz HWODUEYKDOOPCA-UHFFFAOYSA-N -2 3 301.367 3.461 20 30 DGEDHL C[C@@H](Oc1cccc(/C=C\C(=O)c2cccc([O-])c2)c1)C(=O)[O-] ZINC000746683414 575470263 /nfs/dbraw/zinc/47/02/63/575470263.db2.gz KWJRPUGKBXKBRQ-JLVNDZCYSA-N -2 3 312.321 3.140 20 30 DGEDHL COc1ccc([O-])c(C(=O)/C=C/c2cc(F)c([O-])c(F)c2)c1 ZINC000156691466 661864388 /nfs/dbraw/zinc/86/43/88/661864388.db2.gz VFENFSOTHFVOGK-DUXPYHPUSA-N -2 3 306.264 3.281 20 30 DGEDHL C=CCCC[C@@H](NC(=O)c1cc2sccc2c([O-])c1)C(=O)[O-] ZINC001602870231 1193001453 /nfs/dbraw/zinc/00/14/53/1193001453.db2.gz FXKWQWBWGVYWDO-GFCCVEGCSA-N -2 3 319.382 3.146 20 30 DGEDHL CCCC[C@H](/N=C\c1cc(Br)ccc1[O-])C(=O)[O-] ZINC001595634930 981896095 /nfs/dbraw/zinc/89/60/95/981896095.db2.gz ZGVKGYACMFWWAL-LWHXSLQUSA-N -2 3 314.179 3.217 20 30 DGEDHL CCCCCCN([O-])C(=O)Cn1cc(C(=O)[O-])c2ccccc21 ZINC001595708694 982285714 /nfs/dbraw/zinc/28/57/14/982285714.db2.gz BFRLWBBJYSPTME-UHFFFAOYSA-N -2 3 318.373 3.138 20 30 DGEDHL CCc1oc(C)c([O-])c1Oc1cc(Br)ccc1[O-] ZINC001225701376 1085451592 /nfs/dbraw/zinc/45/15/92/1085451592.db2.gz CUZRUJFGVYPNGP-SSDOTTSWSA-N -2 3 313.147 3.143 20 30 DGEDHL N#Cc1cc(NC(=O)c2c([O-])ccc3ccccc32)ccc1[O-] ZINC001153506554 1088264438 /nfs/dbraw/zinc/26/44/38/1088264438.db2.gz WTDQOJQAWOQWIF-UHFFFAOYSA-N -2 3 304.305 3.375 20 30 DGEDHL N#Cc1ccc(NC(=O)c2c([O-])ccc3ccccc32)c([O-])c1 ZINC001153504871 1088265914 /nfs/dbraw/zinc/26/59/14/1088265914.db2.gz QCQUYMXDXSGUPI-UHFFFAOYSA-N -2 3 304.305 3.375 20 30 DGEDHL C=CCOc1ccccc1[C@@H](C)OCCCCP(=O)([O-])[O-] ZINC001225019452 1096336819 /nfs/dbraw/zinc/33/68/19/1096336819.db2.gz WLJMKWGBXNZSHJ-CYBMUJFWSA-N -2 3 314.318 3.287 20 30 DGEDHL C[C@@H](CS)Oc1cc2c([O-])c3c(=O)cccc-3oc2cc1[O-] ZINC001227309793 1096914739 /nfs/dbraw/zinc/91/47/39/1096914739.db2.gz QKXLNRVREUONPZ-QMMMGPOBSA-N -2 3 318.350 3.055 20 30 DGEDHL C#C[C@H](CC)Oc1cc2c([O-])c3c(=O)cccc-3oc2cc1[O-] ZINC001227306361 1096914970 /nfs/dbraw/zinc/91/49/70/1096914970.db2.gz IZLXIEOJWGKVJT-SNVBAGLBSA-N -2 3 310.305 3.148 20 30 DGEDHL CCCc1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2C#N)cc1 ZINC001255216767 1106205939 /nfs/dbraw/zinc/20/59/39/1106205939.db2.gz DYJLCCYXZDDODW-UHFFFAOYSA-N -2 3 316.382 3.017 20 30 DGEDHL N#Cc1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2[S-])c1 ZINC001259124419 1107081420 /nfs/dbraw/zinc/08/14/20/1107081420.db2.gz KPEBLRZLCMAUKZ-UHFFFAOYSA-N -2 3 324.814 3.301 20 30 DGEDHL COc1cccc([O-])c1C=NCCc1ccc(NC(=O)[O-])cc1 ZINC000738107266 574859203 /nfs/dbraw/zinc/85/92/03/574859203.db2.gz WSUJVIJZXDJNIJ-WQRHYEAKSA-N -2 3 314.341 3.152 20 30 DGEDHL Cc1cc(C(=O)/C=C\c2ccc(OCC(=O)[O-])cc2)ccc1[O-] ZINC000141615685 618540885 /nfs/dbraw/zinc/54/08/85/618540885.db2.gz IHMWQANPHABESX-YWEYNIOJSA-N -2 3 312.321 3.060 20 30 DGEDHL Cc1ccc(C(=O)N([O-])Cc2ccccc2Cl)cc1C(=O)[O-] ZINC001600331326 1192832332 /nfs/dbraw/zinc/83/23/32/1192832332.db2.gz BRHZMALMXUHFGE-UHFFFAOYSA-N -2 3 319.744 3.378 20 30 DGEDHL CC1(C)C[C@]1(C(=O)[O-])C(=O)N([O-])Cc1cccc2ccccc21 ZINC001589211122 956689052 /nfs/dbraw/zinc/68/90/52/956689052.db2.gz IZSUYPQABCXWAZ-GOSISDBHSA-N -2 3 313.353 3.059 20 30 DGEDHL C=C[C@@H](CC)Oc1cc([O-])ccc1C(=O)c1ccc(O)cc1[O-] ZINC001228123027 1097055415 /nfs/dbraw/zinc/05/54/15/1097055415.db2.gz PVAPLBPFOGLXGT-ZDUSSCGKSA-N -2 3 314.337 3.378 20 30 DGEDHL N#CC[C@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1ccccc1 ZINC001228971530 1097229070 /nfs/dbraw/zinc/22/90/70/1097229070.db2.gz QBUFPIOQZBTYON-ZDUSSCGKSA-N -2 3 300.270 3.040 20 30 DGEDHL CC[C@H](C#Cc1ccccc1)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228974652 1097230276 /nfs/dbraw/zinc/23/02/76/1097230276.db2.gz VKTBILJQJHKEAH-CQSZACIVSA-N -2 3 313.309 3.215 20 30 DGEDHL C#C[C@H](CC)Oc1cc([O-])cc2oc3c([O-])cccc3c(=O)c12 ZINC001234740759 1098657995 /nfs/dbraw/zinc/65/79/95/1098657995.db2.gz AUAMXXAEYHTGQC-LLVKDONJSA-N -2 3 310.305 3.148 20 30 DGEDHL C#CC[C@@H](C)Oc1cc([O-])cc2oc3c([O-])cccc3c(=O)c12 ZINC001234741770 1098658243 /nfs/dbraw/zinc/65/82/43/1098658243.db2.gz LTBDSIIUQAFQAF-SNVBAGLBSA-N -2 3 310.305 3.148 20 30 DGEDHL C[C@H](CS)Oc1cc([O-])cc2oc3c([O-])cccc3c(=O)c12 ZINC001234744595 1098658376 /nfs/dbraw/zinc/65/83/76/1098658376.db2.gz VPSYKIQWISZIOV-MRVPVSSYSA-N -2 3 318.350 3.055 20 30 DGEDHL O=C([O-])c1ccc([O-])c(C=NNc2cccc3ncccc32)c1 ZINC000740161386 574926785 /nfs/dbraw/zinc/92/67/85/574926785.db2.gz PLKZLVQTPYTHOQ-UHFFFAOYSA-N -2 3 307.309 3.085 20 30 DGEDHL CCCCCCCCCS(=O)(=O)[N-]c1n[n-]c(C(F)F)n1 ZINC000903149720 619729042 /nfs/dbraw/zinc/72/90/42/619729042.db2.gz DFKYUTBLGJBXAJ-UHFFFAOYSA-N -2 3 324.397 3.235 20 30 DGEDHL O=C1c2ccc([O-])cc2CC/C1=C\c1ccc([N+](=O)[O-])c([O-])c1 ZINC000102200548 629997401 /nfs/dbraw/zinc/99/74/01/629997401.db2.gz PGFPHAXJXKUEJV-KPKJPENVSA-N -2 3 311.293 3.219 20 30 DGEDHL O=C([O-])c1cc(C(=O)/C=C/c2c(F)ccc([O-])c2F)cs1 ZINC000794941912 661115042 /nfs/dbraw/zinc/11/50/42/661115042.db2.gz BUGRDTDJOHOBPC-HNQUOIGGSA-N -2 3 310.277 3.326 20 30 DGEDHL O=C1c2ccc([O-])cc2CC/C1=C/c1ccc([N+](=O)[O-])c([O-])c1 ZINC000255333066 655701849 /nfs/dbraw/zinc/70/18/49/655701849.db2.gz PGFPHAXJXKUEJV-GHXNOFRVSA-N -2 3 311.293 3.219 20 30 DGEDHL O=C([O-])CCCCC/N=C/c1cc(Br)ccc1[O-] ZINC001610767857 1193407435 /nfs/dbraw/zinc/40/74/35/1193407435.db2.gz HDYPUUBECQJJFI-OQLLNIDSSA-N -2 3 314.179 3.219 20 30 DGEDHL CCCCCCN([O-])C(=O)c1nn(-c2cccc(F)c2)cc1[O-] ZINC001651229123 1195429039 /nfs/dbraw/zinc/42/90/39/1195429039.db2.gz DGGNINRIJPFUPI-UHFFFAOYSA-N -2 3 321.352 3.129 20 30 DGEDHL O=C1c2ccc([O-])cc2CC/C1=C\c1cc([O-])ccc1[N+](=O)[O-] ZINC000176380533 1087718214 /nfs/dbraw/zinc/71/82/14/1087718214.db2.gz DEXPAEBECURFLI-YRNVUSSQSA-N -2 3 311.293 3.219 20 30 DGEDHL C=C[C@]1(C)CC[C@@H](C(C)(C)Oc2cc([O-])cc([O-])c2[N+](=O)[O-])O1 ZINC001228972582 1097229870 /nfs/dbraw/zinc/22/98/70/1097229870.db2.gz ZJODLVUJHQZEIC-XJKSGUPXSA-N -2 3 323.345 3.287 20 30 DGEDHL C=C[C@]1(C)CC[C@@H](Oc2cc([O-])cc([O-])c2[N+](=O)[O-])C(C)(C)O1 ZINC001228972848 1097229928 /nfs/dbraw/zinc/22/99/28/1097229928.db2.gz DZRMZAHJZDVHIP-CZUORRHYSA-N -2 3 323.345 3.287 20 30 DGEDHL C#C[C@@H](C)Oc1c(-c2ccccc2)oc2cc([O-])cc([O-])c2c1=O ZINC001229771756 1097382277 /nfs/dbraw/zinc/38/22/77/1097382277.db2.gz PRWPXKRKWMFATR-LLVKDONJSA-N -2 3 322.316 3.272 20 30 DGEDHL CCCCCCCCCCOC(=O)NCCP(=O)([O-])[O-] ZINC001194928650 1101038319 /nfs/dbraw/zinc/03/83/19/1101038319.db2.gz ACYCVGNCROGJSJ-UHFFFAOYSA-N -2 3 309.343 3.031 20 30 DGEDHL COc1cccc([O-])c1C=NCCc1ccc(NC(=O)[O-])cc1 ZINC000738107264 574859234 /nfs/dbraw/zinc/85/92/34/574859234.db2.gz WSUJVIJZXDJNIJ-WOJGMQOQSA-N -2 3 314.341 3.152 20 30 DGEDHL CC(=NNc1ccc(F)cc1C)c1cc(C(=O)[O-])ccc1[O-] ZINC000750938890 575762918 /nfs/dbraw/zinc/76/29/18/575762918.db2.gz QARARYLRENBXFO-UHFFFAOYSA-N -2 3 302.305 3.374 20 30 DGEDHL N#Cc1ccc([O-])c(NC(=O)c2cc([O-])c3ccccc3c2)c1 ZINC000792275754 625932497 /nfs/dbraw/zinc/93/24/97/625932497.db2.gz ISPRRCQNBDGPSK-UHFFFAOYSA-N -2 3 304.305 3.375 20 30 DGEDHL CCC(CC)(C(=O)[O-])C(=O)N([O-])CCCCc1ccccc1 ZINC001589470522 954921092 /nfs/dbraw/zinc/92/10/92/954921092.db2.gz NTYKHHXBJBAZLI-UHFFFAOYSA-N -2 3 307.390 3.118 20 30 DGEDHL CCCC[C@@H](/N=C\c1cc(Br)ccc1[O-])C(=O)[O-] ZINC001595634933 981895796 /nfs/dbraw/zinc/89/57/96/981895796.db2.gz ZGVKGYACMFWWAL-SHLUWWQESA-N -2 3 314.179 3.217 20 30 DGEDHL O=C([O-])c1ccc([O-])c(C=NNc2nccc3sccc32)c1 ZINC000740160242 574926662 /nfs/dbraw/zinc/92/66/62/574926662.db2.gz HKEQPSHUTNLHGJ-UHFFFAOYSA-N -2 3 313.338 3.146 20 30 DGEDHL O=C([O-])c1ccc(OCC/N=C/c2cc(Cl)ccc2[O-])cc1 ZINC000740165634 574926888 /nfs/dbraw/zinc/92/68/88/574926888.db2.gz OUFRNJSXPXEKRI-VCHYOVAHSA-N -2 3 319.744 3.242 20 30 DGEDHL O=C([O-])c1ccc(Cl)c(C(=O)N([O-])Cc2ccc(F)cc2)c1 ZINC001608891318 1193311435 /nfs/dbraw/zinc/31/14/35/1193311435.db2.gz MSCMRQYZVGITNT-UHFFFAOYSA-N -2 3 323.707 3.209 20 30 DGEDHL CC(=NNc1cccc(F)c1C(=O)[O-])c1ccc([O-])cc1F ZINC001609557041 1193344573 /nfs/dbraw/zinc/34/45/73/1193344573.db2.gz ZKSLOPDKUYUXGA-UHFFFAOYSA-N -2 3 306.268 3.205 20 30 DGEDHL C#C[C@H](Oc1cc2c([O-])c3c(=O)cccc-3oc2cc1[O-])C(C)C ZINC001227308754 1096914898 /nfs/dbraw/zinc/91/48/98/1096914898.db2.gz FGCWZZBPWUNEET-AWEZNQCLSA-N -2 3 324.332 3.394 20 30 DGEDHL C=C[C@H](C)Oc1cc([O-])cc2oc3c(O)ccc(=O)c-3c([O-])c12 ZINC001234122914 1098499533 /nfs/dbraw/zinc/49/95/33/1098499533.db2.gz BYEWNKZUZPZRMW-QMMMGPOBSA-N -2 3 314.293 3.016 20 30 DGEDHL COc1cc(/C=C\C(=O)c2cc(F)ccc2[O-])cc(OC)c1[O-] ZINC000097439022 400286649 /nfs/dbraw/zinc/28/66/49/400286649.db2.gz HGASVACQEFKUBG-HYXAFXHYSA-N -2 3 318.300 3.150 20 30 DGEDHL N#Cc1cc(-c2ccc3c(c2)CC[C@@]32C[C@@H]2C(=O)[O-])ccc1[O-] ZINC000519183189 268171602 /nfs/dbraw/zinc/17/16/02/268171602.db2.gz KVTITUSCTXATIM-VQIMIIECSA-N -2 3 305.333 3.219 20 30 DGEDHL COc1cc(C(=O)/C=C\c2cc(C(=O)[O-])cs2)ccc1[O-] ZINC000765822753 622289980 /nfs/dbraw/zinc/28/99/80/622289980.db2.gz BJSCQINTQOKAJO-HYXAFXHYSA-N -2 3 304.323 3.057 20 30 DGEDHL O=C([O-])c1cccc(C(=O)/C=C/c2c(F)ccc([O-])c2F)c1 ZINC000806559305 626721027 /nfs/dbraw/zinc/72/10/27/626721027.db2.gz YTLDNOHLDDGFCV-GQCTYLIASA-N -2 3 304.248 3.265 20 30 DGEDHL COc1cc(C=NNc2ccccc2C(=O)[O-])cc(Cl)c1[O-] ZINC000812444387 627387270 /nfs/dbraw/zinc/38/72/70/627387270.db2.gz FRHAWDDIMHMZLL-UHFFFAOYSA-N -2 3 320.732 3.198 20 30 DGEDHL CC(C)(C)[C@@H](C(=O)[O-])C(=O)N([O-])Cc1cccc2ccccc21 ZINC001602846843 971680557 /nfs/dbraw/zinc/68/05/57/971680557.db2.gz BHLKBPBDJQTYEN-OAHLLOKOSA-N -2 3 315.369 3.305 20 30 DGEDHL N#CC1CC(Oc2cc3c([O-])c4c(=O)cccc-4oc3cc2[O-])C1 ZINC001227311134 1096915051 /nfs/dbraw/zinc/91/50/51/1096915051.db2.gz YKPSHOMMQQCHLL-UHFFFAOYSA-N -2 3 323.304 3.038 20 30 DGEDHL N#Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2[S-])cc1 ZINC001258109171 1106674931 /nfs/dbraw/zinc/67/49/31/1106674931.db2.gz BEVPLYSSFBZRCN-UHFFFAOYSA-N -2 3 324.814 3.301 20 30 DGEDHL N#Cc1ccccc1S(=O)(=O)[N-]c1ccc([O-])c2ccccc12 ZINC001258274032 1106705733 /nfs/dbraw/zinc/70/57/33/1106705733.db2.gz YUYAHCVRRSCBCM-UHFFFAOYSA-N -2 3 324.361 3.218 20 30 DGEDHL CC(C)c1nc(C#N)c(N=NC(C)c2ccc(F)cc2[O-])o1 ZINC000727778342 576144960 /nfs/dbraw/zinc/14/49/60/576144960.db2.gz DGOMEJJFLQVAPX-UHFFFAOYSA-N -2 3 302.309 3.350 20 30 DGEDHL CC(=N[N-]c1oc(C(C)C)nc1C#N)c1ccc(F)cc1[O-] ZINC000727778342 576144962 /nfs/dbraw/zinc/14/49/62/576144962.db2.gz DGOMEJJFLQVAPX-UHFFFAOYSA-N -2 3 302.309 3.350 20 30 DGEDHL O=C([O-])c1ccc([O-])c(C(=O)/C=C\c2ccc([O-])c(Cl)c2)c1 ZINC000757475141 621716232 /nfs/dbraw/zinc/71/62/32/621716232.db2.gz XYCATDVSHSVPGZ-RJRFIUFISA-N -3 3 318.712 3.346 20 30 DGEDHL O=C1c2ccc([O-])cc2CC/C1=C/c1cc([O-])ccc1[N+](=O)[O-] ZINC000255076832 655592454 /nfs/dbraw/zinc/59/24/54/655592454.db2.gz DEXPAEBECURFLI-XFFZJAGNSA-N -2 3 311.293 3.219 20 30 DGEDHL COc1ccc([O-])c(C(=O)/C=C\c2cc(F)c([O-])c(F)c2)c1 ZINC000255174235 655628285 /nfs/dbraw/zinc/62/82/85/655628285.db2.gz VFENFSOTHFVOGK-RQOWECAXSA-N -2 3 306.264 3.281 20 30 DGEDHL O=C([O-])Cc1ccc(C(=O)/C=C/c2c(F)ccc([O-])c2F)cc1 ZINC001344418926 1179430394 /nfs/dbraw/zinc/43/03/94/1179430394.db2.gz JNIKERKPAANIKI-FNORWQNLSA-N -2 3 318.275 3.194 20 30 DGEDHL CC(C)[C@@H](C(=O)[O-])C(=O)N([O-])Cc1cc(Cl)cc(Cl)c1 ZINC001588815019 961560733 /nfs/dbraw/zinc/56/07/33/961560733.db2.gz BJSRLACPODEZRL-LLVKDONJSA-N -2 3 320.172 3.068 20 30 DGEDHL CCCC[C@@H](/N=C/c1cc(Br)ccc1[O-])C(=O)[O-] ZINC001595634931 981895906 /nfs/dbraw/zinc/89/59/06/981895906.db2.gz ZGVKGYACMFWWAL-OXFWXOROSA-N -2 3 314.179 3.217 20 30 DGEDHL C[C@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1ccccc1C#N ZINC001228973823 1097230054 /nfs/dbraw/zinc/23/00/54/1097230054.db2.gz NDLPZNOPIHWAAO-VIFPVBQESA-N -2 3 300.270 3.018 20 30 DGEDHL CCOc1ccc(C(=O)[O-])cc1-c1cc(/C=N/[O-])ccc1F ZINC001244420653 1103427895 /nfs/dbraw/zinc/42/78/95/1103427895.db2.gz NNSJTKAIECOKGY-GIJQJNRQSA-N -2 3 303.289 3.398 20 30 DGEDHL CCCc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(C#N)c2)cc1 ZINC001255217989 1106206997 /nfs/dbraw/zinc/20/69/97/1106206997.db2.gz UOZQXDLOJSLBMY-UHFFFAOYSA-N -2 3 316.382 3.017 20 30 DGEDHL N#Cc1ccsc1C(=O)[N-]c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000180779453 323238136 /nfs/dbraw/zinc/23/81/36/323238136.db2.gz QGXBADVQEGVTQO-UHFFFAOYSA-N -2 3 323.717 3.139 20 30 DGEDHL O=C([O-])c1ccc([O-])c(C=NNc2ccc3ccccc3n2)c1 ZINC000740161401 574926827 /nfs/dbraw/zinc/92/68/27/574926827.db2.gz QALRBNCGEMVVMB-UHFFFAOYSA-N -2 3 307.309 3.085 20 30 DGEDHL CC(=N[N-]c1oc(C(C)C)nc1C#N)c1cc(F)cc(F)c1[O-] ZINC000757460296 621713061 /nfs/dbraw/zinc/71/30/61/621713061.db2.gz CFJZUXBJLKXNNN-UHFFFAOYSA-N -2 3 320.299 3.490 20 30 DGEDHL O=C([O-])c1cc(C(=O)/C=C\c2c(F)ccc([O-])c2F)cs1 ZINC000794941913 661115219 /nfs/dbraw/zinc/11/52/19/661115219.db2.gz BUGRDTDJOHOBPC-IWQZZHSRSA-N -2 3 310.277 3.326 20 30 DGEDHL COc1cc(/C=C/C(=O)c2ccc(O)cc2[O-])cc(Cl)c1[O-] ZINC000156639589 658931624 /nfs/dbraw/zinc/93/16/24/658931624.db2.gz FVSDKIKEYAUBHV-GORDUTHDSA-N -2 3 320.728 3.362 20 30 DGEDHL O=C([O-])[C@@H]1CC[C@H](C(=O)N([O-])Cc2cccc3ccccc32)C1 ZINC001602175624 971164849 /nfs/dbraw/zinc/16/48/49/971164849.db2.gz FHKGIXZRSYFLLO-UONOGXRCSA-N -2 3 313.353 3.059 20 30 DGEDHL CCc1oc(C)c([O-])c1Oc1c([O-])cccc1Br ZINC001227025618 1086462999 /nfs/dbraw/zinc/46/29/99/1086462999.db2.gz RBGMBZBQOJLPKZ-ZETCQYMHSA-N -2 3 313.147 3.143 20 30 DGEDHL O=C([O-])c1cc(-c2ccc3c(c2)CC/C3=N/[O-])cc(F)c1F ZINC001206051868 1091471339 /nfs/dbraw/zinc/47/13/39/1091471339.db2.gz XHEZBTIIZDZSKH-RGEXLXHISA-N -2 3 303.264 3.455 20 30 DGEDHL C=C[C@H](CC)Oc1cc([O-])ccc1C(=O)c1ccc(O)cc1[O-] ZINC001228123023 1097055573 /nfs/dbraw/zinc/05/55/73/1097055573.db2.gz PVAPLBPFOGLXGT-CYBMUJFWSA-N -2 3 314.337 3.378 20 30 DGEDHL C=C[C@@]1(C)CC[C@@H](Oc2cc([O-])cc([O-])c2[N+](=O)[O-])C(C)(C)O1 ZINC001228972847 1097229910 /nfs/dbraw/zinc/22/99/10/1097229910.db2.gz DZRMZAHJZDVHIP-CJNGLKHVSA-N -2 3 323.345 3.287 20 30 DGEDHL N#Cc1cc(C(=O)Nc2cc3ccccc3cc2[O-])ccc1[O-] ZINC001193505032 1100757599 /nfs/dbraw/zinc/75/75/99/1100757599.db2.gz ISHKNPFOSIMVSO-UHFFFAOYSA-N -2 3 304.305 3.375 20 30 DGEDHL N#Cc1cc([N-]S(=O)(=O)c2cccc3ccccc32)ccc1[O-] ZINC001250615848 1105548088 /nfs/dbraw/zinc/54/80/88/1105548088.db2.gz YHCNUGOOMYYNAR-UHFFFAOYSA-N -2 3 324.361 3.218 20 30 DGEDHL COc1ccc(C(=O)/C=C/c2c(F)ccc([O-])c2F)c([O-])c1 ZINC000794941029 661115239 /nfs/dbraw/zinc/11/52/39/661115239.db2.gz IROBWWVZASCCJK-GQCTYLIASA-N -2 3 306.264 3.281 20 30 DGEDHL N#Cc1cccc(C(=O)Nc2cc3ccccc3cc2[O-])c1[O-] ZINC001193652406 1100785316 /nfs/dbraw/zinc/78/53/16/1100785316.db2.gz HNUHOOIFSITEPU-UHFFFAOYSA-N -2 3 304.305 3.375 20 30 DGEDHL Cc1cc(C#N)c([N-]S(=O)(=O)c2ccc([O-])cc2)cc1Cl ZINC001195810471 1101206810 /nfs/dbraw/zinc/20/68/10/1101206810.db2.gz FYBXFQRIJIBGJH-UHFFFAOYSA-N -2 3 322.773 3.027 20 30 DGEDHL N#Cc1cc([O-])ccc1[N-]S(=O)(=O)c1cccc2ccccc21 ZINC001250614230 1105548098 /nfs/dbraw/zinc/54/80/98/1105548098.db2.gz AHCZOAUEPRBIOW-UHFFFAOYSA-N -2 3 324.361 3.218 20 30 DGEDHL CCCCN([O-])C(=O)c1nn(-c2cccc(C(C)C)c2)cc1[O-] ZINC001306897470 1111249000 /nfs/dbraw/zinc/24/90/00/1111249000.db2.gz OBGBIYUSOCWUFY-UHFFFAOYSA-N -2 3 317.389 3.333 20 30 DGEDHL CCOc1ccc(/C=N\[C@H](CC(=O)[O-])c2ccccc2)c([O-])c1 ZINC000737200387 574826975 /nfs/dbraw/zinc/82/69/75/574826975.db2.gz RRDXCQYSQRBDCC-BKAYVGFPSA-N -2 3 313.353 3.426 20 30 DGEDHL O=C([O-])C1CCC(N=Nc2nc3ccccc3[n-]c2=S)CC1 ZINC000863124815 621640928 /nfs/dbraw/zinc/64/09/28/621640928.db2.gz DZAKTCMWNGIJJZ-UHFFFAOYSA-N -2 3 316.386 3.335 20 30 DGEDHL O=C(c1c([O-])cc(F)cc1F)N([O-])Cc1ccccc1Cl ZINC001651223415 1195428228 /nfs/dbraw/zinc/42/82/28/1195428228.db2.gz DBBHQHCJFKCUOO-UHFFFAOYSA-N -2 3 313.687 3.355 20 30 DGEDHL C=CCO[N-]C(=O)N=c1nc(Sc2ccc(C)cc2)[n-]s1 ZINC001671995633 1197589836 /nfs/dbraw/zinc/58/98/36/1197589836.db2.gz LUINXKPDFBYRQI-UHFFFAOYSA-N -2 3 322.415 3.237 20 30 DGEDHL COc1ccc(C/N=C/c2cc(Cl)ccc2[O-])cc1C(=O)[O-] ZINC001599563373 998242349 /nfs/dbraw/zinc/24/23/49/998242349.db2.gz HSJOYUAQIBYMSU-GIJQJNRQSA-N -2 3 319.744 3.372 20 30 DGEDHL N#Cc1cc(NC(=O)c2ccc(C(F)(F)F)cc2[O-])ccc1[O-] ZINC001148800264 1096448744 /nfs/dbraw/zinc/44/87/44/1096448744.db2.gz CCLWTYDJFOUAMR-UHFFFAOYSA-N -2 3 322.242 3.241 20 30 DGEDHL CCC[C@H](C#Cc1ccccc1)Oc1nc2ncnc-2c([S-])[n-]1 ZINC001226781986 1096775789 /nfs/dbraw/zinc/77/57/89/1096775789.db2.gz OKQJCSLNZVWFKK-CYBMUJFWSA-N -2 3 324.409 3.241 20 30 DGEDHL C=C[C@@H](C)Oc1cc([O-])cc2c1C(=O)c1c([O-])cc(C)cc1C2=O ZINC001227995316 1097027642 /nfs/dbraw/zinc/02/76/42/1097027642.db2.gz VROGTIPMHWSXKI-SNVBAGLBSA-N -2 3 324.332 3.135 20 30 DGEDHL C=C[C@@]1(C)CC[C@H](C(C)(C)Oc2cc([O-])cc([O-])c2[N+](=O)[O-])O1 ZINC001228972580 1097229987 /nfs/dbraw/zinc/22/99/87/1097229987.db2.gz ZJODLVUJHQZEIC-CJNGLKHVSA-N -2 3 323.345 3.287 20 30 DGEDHL C#C[C@@H](Oc1cc([O-])cc2oc3c([O-])cccc3c(=O)c12)C(C)C ZINC001234743597 1098658118 /nfs/dbraw/zinc/65/81/18/1098658118.db2.gz OSTPETRUOAEROL-CQSZACIVSA-N -2 3 324.332 3.394 20 30 DGEDHL COc1cccc([O-])c1/C=N/[C@@H](CCC(=O)[O-])c1ccccc1 ZINC000738107073 574859364 /nfs/dbraw/zinc/85/93/64/574859364.db2.gz STMKSFGLKLNGAD-UZUMKDMXSA-N -2 3 313.353 3.426 20 30 DGEDHL O=C([O-])[C@H](Cc1ccccc1)/N=C/c1cc(Cl)ccc1[O-] ZINC000740057137 574920984 /nfs/dbraw/zinc/92/09/84/574920984.db2.gz QDBSXSIDHZLUEX-XKYMITNMSA-N -2 3 303.745 3.160 20 30 DGEDHL C[C@H](CC#N)N(C)Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000728902415 575193295 /nfs/dbraw/zinc/19/32/95/575193295.db2.gz PBDJUGMIGBBSME-CYBMUJFWSA-N -2 3 324.380 3.063 20 30 DGEDHL O=C([O-])c1cccc(C(=O)/C=C\c2c(F)ccc([O-])c2F)c1 ZINC000806559308 626721051 /nfs/dbraw/zinc/72/10/51/626721051.db2.gz YTLDNOHLDDGFCV-XQRVVYSFSA-N -2 3 304.248 3.265 20 30 DGEDHL Cc1[nH]c(C(=O)N([O-])Cc2ccccc2Cl)c(C)c1C(=O)[O-] ZINC001607488150 1193231676 /nfs/dbraw/zinc/23/16/76/1193231676.db2.gz BLUYHNKIXVNCDL-UHFFFAOYSA-N -2 3 322.748 3.015 20 30 DGEDHL CC(C)(CC/N=C\c1cc(Br)ccc1[O-])C(=O)[O-] ZINC001609674467 1193348712 /nfs/dbraw/zinc/34/87/12/1193348712.db2.gz FASFXUMNCZPURO-NVNXTCNLSA-N -2 3 314.179 3.075 20 30 DGEDHL CCCCCCC[C@@H](C)C(=O)NCCCCP(=O)([O-])[O-] ZINC001181133736 1083415270 /nfs/dbraw/zinc/41/52/70/1083415270.db2.gz ZEUXGYJXOAZDAX-CYBMUJFWSA-N -2 3 307.371 3.057 20 30 DGEDHL CCCCCCCCOC(=O)NCCCCP(=O)([O-])[O-] ZINC001194752189 1100995993 /nfs/dbraw/zinc/99/59/93/1100995993.db2.gz FNBBLKPOZUYXIA-UHFFFAOYSA-N -2 3 309.343 3.031 20 30 DGEDHL CC(C)c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(C#N)c2)cc1 ZINC001255331276 1106224199 /nfs/dbraw/zinc/22/41/99/1106224199.db2.gz SAWGMZFMVFFIGI-UHFFFAOYSA-N -2 3 316.382 3.188 20 30 DGEDHL Cc1cc(Cl)cc([N-]S(=O)(=O)CCC(C)(C)C#N)c1[O-] ZINC000549723557 341301404 /nfs/dbraw/zinc/30/14/04/341301404.db2.gz ZJDZXCZWRRBSFU-UHFFFAOYSA-N -2 3 316.810 3.036 20 30 DGEDHL [O-]c1ccc(Cl)cc1C=Nc1ccc(F)c(-c2nnn[n-]2)c1 ZINC000738400824 574868069 /nfs/dbraw/zinc/86/80/69/574868069.db2.gz LAAOLILSKOSENW-UHFFFAOYSA-N -2 3 317.711 3.115 20 30 DGEDHL O=C([O-])c1ccc(C/N=C/c2cc(Br)ccc2[O-])o1 ZINC000740125879 574924534 /nfs/dbraw/zinc/92/45/34/574924534.db2.gz SRNRZNWSQQXXBN-GIDUJCDVSA-N -2 3 324.130 3.065 20 30 DGEDHL COc1cc(C(=O)[O-])ccc1NN=C(C)c1ccc([O-])c(F)c1 ZINC000756898917 621670842 /nfs/dbraw/zinc/67/08/42/621670842.db2.gz HVZSMHSFHJFCRB-UHFFFAOYSA-N -2 3 318.304 3.074 20 30 DGEDHL Cc1csc(C(C#N)=C([O-])c2ccc(NC(=O)[O-])c(C)c2)n1 ZINC000830655314 629293137 /nfs/dbraw/zinc/29/31/37/629293137.db2.gz NMPWERNUEOHQDG-NSHDSACASA-N -2 3 315.354 3.340 20 30 DGEDHL O=C(/C=C/c1c(F)ccc([O-])c1F)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000794945270 661115580 /nfs/dbraw/zinc/11/55/80/661115580.db2.gz HQPHBHZUVIGOQM-GORDUTHDSA-N -2 3 321.235 3.180 20 30 DGEDHL C#C[C@H](C)Oc1c(-c2ccccc2)oc2cc([O-])cc([O-])c2c1=O ZINC001229771757 1097382176 /nfs/dbraw/zinc/38/21/76/1097382176.db2.gz PRWPXKRKWMFATR-NSHDSACASA-N -2 3 322.316 3.272 20 30 DGEDHL N#Cc1cc(NC(=O)c2cc(Cl)c(F)cc2[O-])ccc1[O-] ZINC001196467478 1101310700 /nfs/dbraw/zinc/31/07/00/1101310700.db2.gz RSERJUBGUKVIRJ-UHFFFAOYSA-N -2 3 306.680 3.014 20 30 DGEDHL C[C@@H]1CCN(C(=O)c2ccc(C#N)c([O-])c2)c2c([O-])cccc21 ZINC000188872517 278540760 /nfs/dbraw/zinc/54/07/60/278540760.db2.gz SFXCFLUPDVOFQM-LLVKDONJSA-N -2 3 308.337 3.123 20 30 DGEDHL Cc1csc(C(C#N)=C([O-])c2cccc(NC(=O)[O-])c2)n1 ZINC000738813618 574883227 /nfs/dbraw/zinc/88/32/27/574883227.db2.gz BENDUKWHSQBOAW-LLVKDONJSA-N -2 3 301.327 3.032 20 30 DGEDHL C[C@H](Oc1cccc(/C=C2\Cc3c(cccc3[O-])C2=O)c1)C(=O)[O-] ZINC000746683564 575470131 /nfs/dbraw/zinc/47/01/31/575470131.db2.gz DDHLEPSHYHMELV-ZWSXMNCCSA-N -2 3 324.332 3.067 20 30 DGEDHL COc1cccc([O-])c1C=Nc1ccc(F)c(NC(=O)[O-])c1 ZINC000738106929 576204057 /nfs/dbraw/zinc/20/40/57/576204057.db2.gz QPKDNPOLFKLVFN-UHFFFAOYSA-N -2 3 304.277 3.380 20 30 DGEDHL O=C([O-])c1ccc(C(=O)/C=C\c2ccc([O-])c(Cl)c2)c([O-])c1 ZINC000806560926 617634761 /nfs/dbraw/zinc/63/47/61/617634761.db2.gz QASUIZWUWGXXJG-KTAJNNJTSA-N -3 3 318.712 3.346 20 30 DGEDHL COc1cc(C(=O)/C=C/c2cc(F)c([O-])c(F)c2)ccc1[O-] ZINC000175320496 659918938 /nfs/dbraw/zinc/91/89/38/659918938.db2.gz PVWXGWCYKZIVQK-DUXPYHPUSA-N -2 3 306.264 3.281 20 30 DGEDHL C[C@@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1ccc(C(=O)[O-])o1 ZINC001604618758 1193085143 /nfs/dbraw/zinc/08/51/43/1193085143.db2.gz TVTNTTBOGIWSBE-AXDULGOBSA-N -2 3 302.257 3.206 20 30 DGEDHL N#Cc1ccc(C(=O)Nc2cc(F)c([O-])cc2Cl)cc1[O-] ZINC001636519208 1194618473 /nfs/dbraw/zinc/61/84/73/1194618473.db2.gz CQLJYEJYQKQERN-UHFFFAOYSA-N -2 3 306.680 3.014 20 30 DGEDHL C=C[C@H](C)O[N-]C(=O)N=c1nc(Sc2ccccc2)[n-]s1 ZINC001667794726 1197387400 /nfs/dbraw/zinc/38/74/00/1197387400.db2.gz XCOYLWUPAYYVNS-VIFPVBQESA-N -2 3 322.415 3.317 20 30 DGEDHL Cc1ccc2ncc([O-])c(C(=O)Nc3ccc([O-])c(C#N)c3)c2c1 ZINC001154531785 1088644541 /nfs/dbraw/zinc/64/45/41/1088644541.db2.gz GFCXYNQUEAMRDV-UHFFFAOYSA-N -2 3 319.320 3.078 20 30 DGEDHL C=CC(C=C)Oc1cc2c([O-])c3c(=O)cccc-3oc2cc1[O-] ZINC001227308856 1096914686 /nfs/dbraw/zinc/91/46/86/1096914686.db2.gz GRBWDZSGJRSTDP-UHFFFAOYSA-N -2 3 310.305 3.477 20 30 DGEDHL C=C[C@H](C)Oc1cc([O-])cc2c1C(=O)c1c([O-])cc(C)cc1C2=O ZINC001227995305 1097027764 /nfs/dbraw/zinc/02/77/64/1097027764.db2.gz VROGTIPMHWSXKI-JTQLQIEISA-N -2 3 324.332 3.135 20 30 DGEDHL C[C@@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1ccccc1C#N ZINC001228973822 1097230411 /nfs/dbraw/zinc/23/04/11/1097230411.db2.gz NDLPZNOPIHWAAO-SECBINFHSA-N -2 3 300.270 3.018 20 30 DGEDHL Cc1cc(Cl)cc(NC(=O)c2ccc(C#N)c([O-])c2)c1[O-] ZINC000189034630 432760906 /nfs/dbraw/zinc/76/09/06/432760906.db2.gz CHKNGPWHWIXLSW-UHFFFAOYSA-N -2 3 302.717 3.184 20 30 DGEDHL CCOc1ccc(/C=N/[C@H](CC(=O)[O-])c2ccccc2)c([O-])c1 ZINC000737200391 574826952 /nfs/dbraw/zinc/82/69/52/574826952.db2.gz RRDXCQYSQRBDCC-PUMYGXPMSA-N -2 3 313.353 3.426 20 30 DGEDHL CCOc1ccc(C=Nc2ccc(CNC(=O)[O-])cc2)c([O-])c1 ZINC000737199464 574826928 /nfs/dbraw/zinc/82/69/28/574826928.db2.gz KYEYXVYVBJKATN-UHFFFAOYSA-N -2 3 314.341 3.309 20 30 DGEDHL O=C([O-])CCCOc1ccc(N=Cc2cccc([O-])c2O)cc1 ZINC000739682774 574910740 /nfs/dbraw/zinc/91/07/40/574910740.db2.gz KWQZYGYNUWXURY-UHFFFAOYSA-N -2 3 315.325 3.092 20 30 DGEDHL O=C([O-])[C@H](Cc1ccccc1)/N=C\c1cc(Cl)ccc1[O-] ZINC000740057136 574920997 /nfs/dbraw/zinc/92/09/97/574920997.db2.gz QDBSXSIDHZLUEX-KPYNCUPYSA-N -2 3 303.745 3.160 20 30 DGEDHL O=C([O-])Cc1ccc(C(=O)/C=C\c2c(F)ccc([O-])c2F)cc1 ZINC001344418925 1179430616 /nfs/dbraw/zinc/43/06/16/1179430616.db2.gz JNIKERKPAANIKI-ALCCZGGFSA-N -2 3 318.275 3.194 20 30 DGEDHL O=C([O-])c1csc(C(=O)/C=C\c2c(F)ccc([O-])c2F)c1 ZINC001610869816 1193414528 /nfs/dbraw/zinc/41/45/28/1193414528.db2.gz FDGCLJVAFLHSFV-IWQZZHSRSA-N -2 3 310.277 3.326 20 30 DGEDHL N#Cc1ccc([O-])c(Nc2ccc(Cl)c(C(=O)[O-])c2F)c1 ZINC001215698441 1094034741 /nfs/dbraw/zinc/03/47/41/1094034741.db2.gz RHJSRRMNZCUOEB-UHFFFAOYSA-N -2 3 306.680 3.498 20 30 DGEDHL N#CC[C@@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1ccccc1 ZINC001228971526 1097229322 /nfs/dbraw/zinc/22/93/22/1097229322.db2.gz QBUFPIOQZBTYON-CYBMUJFWSA-N -2 3 300.270 3.040 20 30 DGEDHL C#CC[C@H](C)Oc1cc([O-])cc2oc3c([O-])cccc3c(=O)c12 ZINC001234741768 1098658101 /nfs/dbraw/zinc/65/81/01/1098658101.db2.gz LTBDSIIUQAFQAF-JTQLQIEISA-N -2 3 310.305 3.148 20 30 DGEDHL N#Cc1sccc1[N-]C(=O)c1c([O-])c(F)c(F)c(F)c1F ZINC001195291272 1101115454 /nfs/dbraw/zinc/11/54/54/1101115454.db2.gz UNTQNZMKONBWLV-UHFFFAOYSA-N -2 3 316.235 3.134 20 30 DGEDHL Cc1cc(C(=O)/C=C/c2ccc(OCC(=O)[O-])cc2)ccc1[O-] ZINC000141614809 618540380 /nfs/dbraw/zinc/54/03/80/618540380.db2.gz IHMWQANPHABESX-XBXARRHUSA-N -2 3 312.321 3.060 20 30 DGEDHL COc1cc(C(=O)[O-])ccc1NN=Cc1c([O-])cccc1Cl ZINC000756899361 621670889 /nfs/dbraw/zinc/67/08/89/621670889.db2.gz XXMVJHWUKUCBIX-UHFFFAOYSA-N -2 3 320.732 3.198 20 30 DGEDHL Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC000070333910 660052657 /nfs/dbraw/zinc/05/26/57/660052657.db2.gz GYPDDAMGAWZDQN-UHFFFAOYSA-N -2 3 322.773 3.027 20 30 DGEDHL Cc1cc(C(=O)[O-])cc(C(=O)N([O-])Cc2ccccc2Cl)c1 ZINC001600107577 1192790291 /nfs/dbraw/zinc/79/02/91/1192790291.db2.gz YXLWVKBBPVFCFA-UHFFFAOYSA-N -2 3 319.744 3.378 20 30 DGEDHL O=C([O-])c1csc(C(=O)/C=C/c2c(F)ccc([O-])c2F)c1 ZINC001610869815 1193414388 /nfs/dbraw/zinc/41/43/88/1193414388.db2.gz FDGCLJVAFLHSFV-HNQUOIGGSA-N -2 3 310.277 3.326 20 30 DGEDHL Cc1cc(=O)c(C#N)c(OC(=C([O-])c2ccco2)c2ccco2)[n-]1 ZINC001225469056 1096440266 /nfs/dbraw/zinc/44/02/66/1096440266.db2.gz GJETXGKVGMAIKP-MRXNPFEDSA-N -2 3 324.292 3.156 20 30 DGEDHL Cc1cccc(Cl)c1S(=O)(=O)[N-]c1ccc([O-])cc1C#N ZINC001195317006 1101121351 /nfs/dbraw/zinc/12/13/51/1101121351.db2.gz KRATWGQLWXZREA-UHFFFAOYSA-N -2 3 322.773 3.027 20 30 DGEDHL CC(C)c1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2C#N)cc1 ZINC001255331235 1106224205 /nfs/dbraw/zinc/22/42/05/1106224205.db2.gz QJXUBBRTKDJTEN-UHFFFAOYSA-N -2 3 316.382 3.188 20 30 DGEDHL N#Cc1cccc(S(=O)(=O)[N-]c2cc(Cl)ccc2[S-])c1 ZINC001259123327 1107082458 /nfs/dbraw/zinc/08/24/58/1107082458.db2.gz VRFMHXUZEISRKF-UHFFFAOYSA-N -2 3 324.814 3.301 20 30 DGEDHL N#Cc1cc([O-])cc(C(=O)Nc2cc(C(F)(F)F)ccc2[O-])c1 ZINC000589172036 400269189 /nfs/dbraw/zinc/26/91/89/400269189.db2.gz QUVYKMSVIDKKFA-UHFFFAOYSA-N -2 3 322.242 3.241 20 30 DGEDHL N#Cc1cc(-c2ccc3c(c2)CC[C@]32C[C@@H]2C(=O)[O-])ccc1[O-] ZINC000519183186 268171047 /nfs/dbraw/zinc/17/10/47/268171047.db2.gz KVTITUSCTXATIM-APWZRJJASA-N -2 3 305.333 3.219 20 30 DGEDHL COc1cccc([O-])c1/C=N/[C@H](CCC(=O)[O-])c1ccccc1 ZINC000738107072 574859459 /nfs/dbraw/zinc/85/94/59/574859459.db2.gz STMKSFGLKLNGAD-IYSPOMMRSA-N -2 3 313.353 3.426 20 30 DGEDHL O=C([O-])CCCOc1ccc(C/N=C/c2ccccc2[O-])cc1 ZINC000739680752 574910566 /nfs/dbraw/zinc/91/05/66/574910566.db2.gz GJLGATGGRVMQJO-CPNJWEJPSA-N -2 3 313.353 3.255 20 30 DGEDHL O=C([O-])COc1cccc(C/N=C/c2cc(Cl)ccc2[O-])c1 ZINC000739831633 574912950 /nfs/dbraw/zinc/91/29/50/574912950.db2.gz MYTNRLHIOYZDLO-GIJQJNRQSA-N -2 3 319.744 3.128 20 30 DGEDHL CC(=NNc1cccc(F)c1C(=O)[O-])c1ccc([O-])c(F)c1 ZINC001602992407 1193005423 /nfs/dbraw/zinc/00/54/23/1193005423.db2.gz YRVAVOGWJZWACS-UHFFFAOYSA-N -2 3 306.268 3.205 20 30 DGEDHL O=C([O-])CCCCC(=O)N([O-])Cc1cc(Cl)cc(Cl)c1 ZINC001595031544 951372364 /nfs/dbraw/zinc/37/23/64/951372364.db2.gz PMOUSEMZVUDFGC-UHFFFAOYSA-N -2 3 320.172 3.356 20 30 DGEDHL [O-]/N=C/c1cc(NCc2ncccc2[O-])cc(C(F)(F)F)c1 ZINC001169732548 1081645301 /nfs/dbraw/zinc/64/53/01/1081645301.db2.gz LCZPNMDVPIAJHC-IFRROFPPSA-N -2 3 311.263 3.226 20 30 DGEDHL CCc1oc(C)c([O-])c1Oc1c([O-])cccc1Br ZINC001227025615 1086463059 /nfs/dbraw/zinc/46/30/59/1086463059.db2.gz RBGMBZBQOJLPKZ-SSDOTTSWSA-N -2 3 313.147 3.143 20 30 DGEDHL C=CCCCCCCCCC(=O)NCCCCP(=O)([O-])[O-] ZINC001144798479 1095822564 /nfs/dbraw/zinc/82/25/64/1095822564.db2.gz RJDSFDGIXCDUQF-UHFFFAOYSA-N -2 3 319.382 3.367 20 30 DGEDHL Cc1cc(=O)c(C#N)c(OC(=C([O-])c2ccco2)c2ccco2)[n-]1 ZINC001225469050 1096440150 /nfs/dbraw/zinc/44/01/50/1096440150.db2.gz GJETXGKVGMAIKP-INIZCTEOSA-N -2 3 324.292 3.156 20 30 DGEDHL CCC[C@@H](C#Cc1ccccc1)Oc1nc2ncnc-2c([S-])[n-]1 ZINC001226781994 1096775770 /nfs/dbraw/zinc/77/57/70/1096775770.db2.gz OKQJCSLNZVWFKK-ZDUSSCGKSA-N -2 3 324.409 3.241 20 30 DGEDHL N#Cc1ccc2ccccc2c1[N-]S(=O)(=O)c1ccc([O-])cc1 ZINC001195794340 1101202207 /nfs/dbraw/zinc/20/22/07/1101202207.db2.gz SDYMKVCVOZVMLL-UHFFFAOYSA-N -2 3 324.361 3.218 20 30 DGEDHL N#Cc1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)ccc1[O-] ZINC001250722977 1105567793 /nfs/dbraw/zinc/56/77/93/1105567793.db2.gz BIAXRESSDUGPLR-UHFFFAOYSA-N -2 3 324.361 3.218 20 30 DGEDHL CCOc1ccc(/C=N\[C@@H](CC(=O)[O-])c2ccccc2)c([O-])c1 ZINC000737200389 574826948 /nfs/dbraw/zinc/82/69/48/574826948.db2.gz RRDXCQYSQRBDCC-JJBLJPBOSA-N -2 3 313.353 3.426 20 30 DGEDHL CCC(=NNc1ccc(C(=O)[O-])cc1)c1ccc([O-])c(F)c1 ZINC000764639507 622209543 /nfs/dbraw/zinc/20/95/43/622209543.db2.gz HQCHJSUVQHLWIU-UHFFFAOYSA-N -2 3 302.305 3.456 20 30 DGEDHL O=C([O-])c1ccc(C(=O)/C=C/c2c(F)ccc([O-])c2F)s1 ZINC000794937013 661114861 /nfs/dbraw/zinc/11/48/61/661114861.db2.gz DSZVAZCIGRUDMH-HNQUOIGGSA-N -2 3 310.277 3.326 20 30 DGEDHL COc1ccc(C(=O)/C=C\c2c(F)ccc([O-])c2F)c([O-])c1 ZINC000794941030 661115209 /nfs/dbraw/zinc/11/52/09/661115209.db2.gz IROBWWVZASCCJK-XQRVVYSFSA-N -2 3 306.264 3.281 20 30 DGEDHL C#C[C@@H](CC)Oc1cc2c([O-])c3c(=O)cccc-3oc2cc1[O-] ZINC001227306360 1096915126 /nfs/dbraw/zinc/91/51/26/1096915126.db2.gz IZLXIEOJWGKVJT-JTQLQIEISA-N -2 3 310.305 3.148 20 30 DGEDHL C#C[C@H](Oc1cc([O-])cc2oc3c([O-])cccc3c(=O)c12)C(C)C ZINC001234743595 1098657643 /nfs/dbraw/zinc/65/76/43/1098657643.db2.gz OSTPETRUOAEROL-AWEZNQCLSA-N -2 3 324.332 3.394 20 30 DGEDHL COc1cccc([O-])c1C=Nc1ccc(CN(C)C(=O)[O-])cc1 ZINC000738106409 574859282 /nfs/dbraw/zinc/85/92/82/574859282.db2.gz LBVUUMNPSWGDTJ-UHFFFAOYSA-N -2 3 314.341 3.261 20 30 DGEDHL O=C([O-])c1ccc([O-])c(C=NNc2ccc(OC(F)F)cc2)c1 ZINC000740160957 574926669 /nfs/dbraw/zinc/92/66/69/574926669.db2.gz NVDIJDXLGNIODQ-UHFFFAOYSA-N -2 3 322.267 3.138 20 30 DGEDHL COc1cc(C(=O)[O-])ccc1NN=C(C)c1cc(F)ccc1[O-] ZINC000756901307 621671371 /nfs/dbraw/zinc/67/13/71/621671371.db2.gz OFVPJMDSUNLRPC-UHFFFAOYSA-N -2 3 318.304 3.074 20 30 DGEDHL N#CC(=C([O-])c1cccc(C(=O)[O-])c1)c1nc2ccccc2s1 ZINC000821320058 628356424 /nfs/dbraw/zinc/35/64/24/628356424.db2.gz HVXLZUGTCDAIKJ-GFCCVEGCSA-N -2 3 322.345 3.485 20 30 DGEDHL C=C[C@@H](C)O[N-]C(=O)N=c1nc(Sc2ccccc2)[n-]s1 ZINC001667794724 1197387553 /nfs/dbraw/zinc/38/75/53/1197387553.db2.gz XCOYLWUPAYYVNS-SECBINFHSA-N -2 3 322.415 3.317 20 30 DGEDHL CCCCCCN([O-])C(=O)c1nn(-c2ccccc2F)cc1[O-] ZINC001184305870 1084143657 /nfs/dbraw/zinc/14/36/57/1084143657.db2.gz VBVFHCBSYYZCMZ-UHFFFAOYSA-N -2 3 321.352 3.129 20 30 DGEDHL C=CCOc1ccccc1[C@H](C)OCCCCP(=O)([O-])[O-] ZINC001225019453 1096338194 /nfs/dbraw/zinc/33/81/94/1096338194.db2.gz WLJMKWGBXNZSHJ-ZDUSSCGKSA-N -2 3 314.318 3.287 20 30 DGEDHL O=c1ccnc(O[C@@H](/C(=N\[O-])c2ccccc2)c2ccccc2)[n-]1 ZINC001226323438 1096663065 /nfs/dbraw/zinc/66/30/65/1096663065.db2.gz DQJCYSAREIRQGU-RRMQHPPMSA-N -2 3 321.336 3.181 20 30 DGEDHL C[C@@H](CS)Oc1cc([O-])cc2oc3c([O-])cccc3c(=O)c12 ZINC001234744598 1098658066 /nfs/dbraw/zinc/65/80/66/1098658066.db2.gz VPSYKIQWISZIOV-QMMMGPOBSA-N -2 3 318.350 3.055 20 30 DGEDHL CCCCCCCCS(=O)(=O)[N-]c1ccc([O-])cc1C#N ZINC001188018173 1099667062 /nfs/dbraw/zinc/66/70/62/1099667062.db2.gz XLLBSZGPHOBSNQ-UHFFFAOYSA-N -2 3 310.419 3.366 20 30 DGEDHL O=C([O-])c1ccc([O-])c(C=NNc2cccc3cnccc32)c1 ZINC000740162311 574926876 /nfs/dbraw/zinc/92/68/76/574926876.db2.gz YFLRQWBNTPBRFM-UHFFFAOYSA-N -2 3 307.309 3.085 20 30 DGEDHL O=C([O-])c1cc(NN=Cc2ccc([O-])c(F)c2)ccc1Cl ZINC000755467007 621574979 /nfs/dbraw/zinc/57/49/79/621574979.db2.gz LRLZATOPKANDJI-UHFFFAOYSA-N -2 3 308.696 3.329 20 30 DGEDHL O=C(/C=C\c1c(F)ccc([O-])c1F)c1cc([N+](=O)[O-])ccc1[O-] ZINC000794946100 661115506 /nfs/dbraw/zinc/11/55/06/661115506.db2.gz NJRAEFMIWJFFOJ-DJWKRKHSSA-N -2 3 321.235 3.180 20 30 DGEDHL O=C(/C=C/c1c(F)ccc([O-])c1F)c1cc([N+](=O)[O-])ccc1[O-] ZINC000794946103 661115600 /nfs/dbraw/zinc/11/56/00/661115600.db2.gz NJRAEFMIWJFFOJ-GORDUTHDSA-N -2 3 321.235 3.180 20 30 DGEDHL C#C[C@@H](CC)Oc1cc([O-])cc2oc3c([O-])cccc3c(=O)c12 ZINC001234740762 1098658501 /nfs/dbraw/zinc/65/85/01/1098658501.db2.gz AUAMXXAEYHTGQC-NSHDSACASA-N -2 3 310.305 3.148 20 30 DGEDHL CCCCCCCCCOC(=O)NCCCCP(=O)([O-])[O-] ZINC001194920374 1101037183 /nfs/dbraw/zinc/03/71/83/1101037183.db2.gz DTLPPQVLAJSIIG-UHFFFAOYSA-N -2 3 323.370 3.421 20 30 DGEDHL N#Cc1cc(-c2ccc3c(c2)CC[C@@]32C[C@H]2C(=O)[O-])ccc1[O-] ZINC000519183188 268171328 /nfs/dbraw/zinc/17/13/28/268171328.db2.gz KVTITUSCTXATIM-QFBILLFUSA-N -2 3 305.333 3.219 20 30 DGEDHL COc1cc(C(=O)[O-])ccc1NN=C(C)c1ccc([O-])cc1F ZINC000756900887 621671647 /nfs/dbraw/zinc/67/16/47/621671647.db2.gz DJXDQDONFIHCNZ-UHFFFAOYSA-N -2 3 318.304 3.074 20 30 DGEDHL N#CC(=C([O-])c1cccc(C(=O)[O-])c1)c1nc2ccccc2s1 ZINC000821320059 628356190 /nfs/dbraw/zinc/35/61/90/628356190.db2.gz HVXLZUGTCDAIKJ-LBPRGKRZSA-N -2 3 322.345 3.485 20 30 DGEDHL COc1cc(C(=O)/C=C\c2cc(F)c([O-])c(F)c2)ccc1[O-] ZINC000255495135 655768491 /nfs/dbraw/zinc/76/84/91/655768491.db2.gz PVWXGWCYKZIVQK-RQOWECAXSA-N -2 3 306.264 3.281 20 30 DGEDHL C=CCCC[C@H](NC(=O)c1cc2sccc2c([O-])c1)C(=O)[O-] ZINC001602870236 1193001446 /nfs/dbraw/zinc/00/14/46/1193001446.db2.gz FXKWQWBWGVYWDO-LBPRGKRZSA-N -2 3 319.382 3.146 20 30 DGEDHL CC(C)(C)[C@H](C(=O)[O-])C(=O)N([O-])Cc1cccc2ccccc21 ZINC001602846842 971680639 /nfs/dbraw/zinc/68/06/39/971680639.db2.gz BHLKBPBDJQTYEN-HNNXBMFYSA-N -2 3 315.369 3.305 20 30 DGEDHL CC[C@@H](C#Cc1ccccc1)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228974651 1097230302 /nfs/dbraw/zinc/23/03/02/1097230302.db2.gz VKTBILJQJHKEAH-AWEZNQCLSA-N -2 3 313.309 3.215 20 30 DGEDHL C=C[C@H](C)Oc1c([O-])ccc2c([O-])c3c(=O)cc(O)cc-3oc21 ZINC001234752128 1098659670 /nfs/dbraw/zinc/65/96/70/1098659670.db2.gz FESOERLYAWVTGD-QMMMGPOBSA-N -2 3 314.293 3.016 20 30 DGEDHL Cc1cccc(Cl)c1S(=O)(=O)[N-]c1ccc([O-])c(C#N)c1 ZINC001195308006 1101118479 /nfs/dbraw/zinc/11/84/79/1101118479.db2.gz BKXNUQFNWHREFV-UHFFFAOYSA-N -2 3 322.773 3.027 20 30 DGEDHL N#Cc1cc(-c2ccc3c(c2)CC[C@]32C[C@H]2C(=O)[O-])ccc1[O-] ZINC000519183187 268171080 /nfs/dbraw/zinc/17/10/80/268171080.db2.gz KVTITUSCTXATIM-LPHOPBHVSA-N -2 3 305.333 3.219 20 30 DGEDHL CCCn1nc(C)c(/C=C/C(=O)c2ccc([O-])cc2[O-])c1C ZINC000160724195 528870695 /nfs/dbraw/zinc/87/06/95/528870695.db2.gz YTMFZEHNKJRGNE-BQYQJAHWSA-N -2 3 300.358 3.217 20 30 DGEDHL CCOc1ccc(/C=N/[C@@H](CC(=O)[O-])c2ccccc2)c([O-])c1 ZINC000737200393 574827015 /nfs/dbraw/zinc/82/70/15/574827015.db2.gz RRDXCQYSQRBDCC-QUYZQLMHSA-N -2 3 313.353 3.426 20 30 DGEDHL COc1cccc([O-])c1/C=N\[C@H](CCC(=O)[O-])c1ccccc1 ZINC000738107074 574859339 /nfs/dbraw/zinc/85/93/39/574859339.db2.gz STMKSFGLKLNGAD-VUFYJBQKSA-N -2 3 313.353 3.426 20 30 DGEDHL Cc1csc(C(C#N)=C([O-])c2cccc(NC(=O)[O-])c2)n1 ZINC000738813619 574883055 /nfs/dbraw/zinc/88/30/55/574883055.db2.gz BENDUKWHSQBOAW-NSHDSACASA-N -2 3 301.327 3.032 20 30 DGEDHL N#Cc1ccc([O-])c(NC(=O)CCCc2ccc([O-])c(F)c2)c1 ZINC000787156042 624983621 /nfs/dbraw/zinc/98/36/21/624983621.db2.gz VSYKPYGHYUSPOK-UHFFFAOYSA-N -2 3 314.316 3.070 20 30 DGEDHL C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C/c1ccc(C(=O)[O-])o1 ZINC001604618760 1193085121 /nfs/dbraw/zinc/08/51/21/1193085121.db2.gz TVTNTTBOGIWSBE-TUOMEMKJSA-N -2 3 302.257 3.206 20 30 DGEDHL O=C([O-])c1ccc(C(=O)N([O-])Cc2ccccc2Cl)s1 ZINC001608871803 1193308739 /nfs/dbraw/zinc/30/87/39/1193308739.db2.gz RXNUYHGXMARBOJ-UHFFFAOYSA-N -2 3 311.746 3.131 20 30 DGEDHL N#Cc1ccc([O-])c(NC(=O)c2cc3c(cc2[O-])CCCC3)c1 ZINC001624288062 1193990894 /nfs/dbraw/zinc/99/08/94/1193990894.db2.gz TWMYBRNAKXWCAY-UHFFFAOYSA-N -2 3 308.337 3.101 20 30 DGEDHL