smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C/C(=O)c2csc(C(=O)[O-])c2)cc(Cl)c1[O-] ZINC000730148923 1130679260 /nfs/dbraw/zinc/67/92/60/1130679260.db2.gz PVSPNYBRWJUWLW-NSCUHMNNSA-N -2 3 338.768 3.710 20 30 EHEDHL CC(C)c1csc(C(C#N)=C([O-])c2ccc(NC(=O)[O-])cc2)n1 ZINC000824477020 603440987 /nfs/dbraw/zinc/44/09/87/603440987.db2.gz YVMHQFDREKCWCU-LBPRGKRZSA-N -2 3 329.381 3.846 20 30 EHEDHL CC(=NNc1ccccc1C(=O)[O-])c1ccc(Br)cc1[O-] ZINC000756824757 1042636761 /nfs/dbraw/zinc/63/67/61/1042636761.db2.gz XPNPBEMDBBHLGO-UHFFFAOYSA-N -2 3 349.184 3.689 20 30 EHEDHL C[C@@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1cc([O-])ccc1[N+](=O)[O-] ZINC000772798086 1134697397 /nfs/dbraw/zinc/69/73/97/1134697397.db2.gz SDRRRPSFXRVSSK-CLUBXZQOSA-N -2 3 329.283 3.529 20 30 EHEDHL COc1cc(C(=O)/C=C/c2cc(C(=O)[O-])c(C)cc2C)ccc1[O-] ZINC000794933598 1137366647 /nfs/dbraw/zinc/36/66/47/1137366647.db2.gz JYBVDGFGONEOSQ-GQCTYLIASA-N -2 3 326.348 3.612 20 30 EHEDHL CC(C)c1csc(C(C#N)=C([O-])c2cccc(NC(=O)[O-])c2)n1 ZINC000824475917 603440387 /nfs/dbraw/zinc/44/03/87/603440387.db2.gz COUMFTBFASVZPX-GFCCVEGCSA-N -2 3 329.381 3.846 20 30 EHEDHL CC(C)c1csc(C(C#N)=C([O-])c2ccc(CNC(=O)[O-])cc2)n1 ZINC000824476960 603440837 /nfs/dbraw/zinc/44/08/37/603440837.db2.gz WYRYZNMUJBBMNR-CYBMUJFWSA-N -2 3 343.408 3.524 20 30 EHEDHL CCCCC[C@@H](/N=C\c1cc(Br)ccc1[O-])C(=O)[O-] ZINC000829311721 601365247 /nfs/dbraw/zinc/36/52/47/601365247.db2.gz JRBFLAHJBTVRNA-DZZSIBQASA-N -2 3 328.206 3.607 20 30 EHEDHL O=C([O-])Cc1cccc(N=Cc2cc(Br)ccc2[O-])c1 ZINC000738619842 601949240 /nfs/dbraw/zinc/94/92/40/601949240.db2.gz CVQBTVOGDVCIRG-UHFFFAOYSA-N -2 3 334.169 3.532 20 30 EHEDHL O=C(C=Cc1cc(-c2nnn[n-]2)cs1)c1ccc2ccccc2c1[O-] ZINC000822922030 606857613 /nfs/dbraw/zinc/85/76/13/606857613.db2.gz BZGSCWAVNZIRBP-SOFGYWHQSA-N -2 3 348.387 3.683 20 30 EHEDHL O=C(C=Cc1cc(-c2nn[n-]n2)cs1)c1ccc2ccccc2c1[O-] ZINC000822922030 606857614 /nfs/dbraw/zinc/85/76/14/606857614.db2.gz BZGSCWAVNZIRBP-SOFGYWHQSA-N -2 3 348.387 3.683 20 30 EHEDHL Cc1cc(C(=O)/C=C\c2ccc(OC(F)(F)C(=O)[O-])cc2)ccc1[O-] ZINC000730730275 1130731682 /nfs/dbraw/zinc/73/16/82/1130731682.db2.gz WBSSDAUPCJBVHF-YWEYNIOJSA-N -2 3 348.301 3.653 20 30 EHEDHL COc1ccc([C@H](CC(=O)[O-])/N=C\c2cc(Cl)ccc2[O-])cc1 ZINC000737949937 600494659 /nfs/dbraw/zinc/49/46/59/600494659.db2.gz PZQFNPJTAIJYOP-HNIBHBHRSA-N -2 3 333.771 3.689 20 30 EHEDHL CC(C)(C)c1cnc(C(C#N)=C([O-])c2cc(F)cc(C(=O)[O-])c2)s1 ZINC001590515504 990126958 /nfs/dbraw/zinc/12/69/58/990126958.db2.gz OTNCXPIAGIILFY-LBPRGKRZSA-N -2 3 346.383 3.768 20 30 EHEDHL Cc1c(C)c(C)c(S(=O)(=O)[N-]c2ccc([O-])cc2C#N)c(C)c1C ZINC001201797520 1136063987 /nfs/dbraw/zinc/06/39/87/1136063987.db2.gz CXQXTXHRCIEJPX-UHFFFAOYSA-N -2 3 344.436 3.607 20 30 EHEDHL CC(=NNc1cccc(C(=O)[O-])c1)c1ccc(Br)cc1[O-] ZINC000756816665 605594664 /nfs/dbraw/zinc/59/46/64/605594664.db2.gz WSTUZNIYBLMYHG-UHFFFAOYSA-N -2 3 349.184 3.689 20 30 EHEDHL COc1ccc(C(=O)/C=C\c2cc(Cl)c([O-])c(OC)c2)c([O-])c1 ZINC000254952063 1015227201 /nfs/dbraw/zinc/22/72/01/1015227201.db2.gz VHYNETSRRSURNZ-UTCJRWHESA-N -2 3 334.755 3.665 20 30 EHEDHL COc1cc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2Cl)ccc1[O-] ZINC000783699179 1031292373 /nfs/dbraw/zinc/29/23/73/1031292373.db2.gz HCXZMNBJXQCHNK-GQCTYLIASA-N -2 3 332.739 3.649 20 30 EHEDHL C[C@@H]1C(N=Nc2nc3ccccc3[n-]c2=S)CC[C@@H]1CC(=O)[O-] ZINC000863124951 979658189 /nfs/dbraw/zinc/65/81/89/979658189.db2.gz INPWNHAJIWNQRA-VHSXEESVSA-N -2 3 330.413 3.581 20 30 EHEDHL C[C@H]1C(N=Nc2nc3ccccc3[n-]c2=S)CC[C@@H]1CC(=O)[O-] ZINC000863124949 979658634 /nfs/dbraw/zinc/65/86/34/979658634.db2.gz INPWNHAJIWNQRA-NXEZZACHSA-N -2 3 330.413 3.581 20 30 EHEDHL C[C@H]1C[C@H](C(=O)[O-])CCC1N=Nc1nc2ccccc2[n-]c1=S ZINC000863125536 1137170985 /nfs/dbraw/zinc/17/09/85/1137170985.db2.gz YNANFWXTZAFLRI-VHSXEESVSA-N -2 3 330.413 3.581 20 30 EHEDHL C[C@@H]1c2c(c([O-])ccc2F)C(=O)/C1=C/c1ccc([N+](=O)[O-])c([O-])c1 ZINC000748145879 1018591370 /nfs/dbraw/zinc/59/13/70/1018591370.db2.gz BTLYFPIDXBRPCM-QMEHYBMDSA-N -2 3 329.283 3.529 20 30 EHEDHL Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2[S-])cc1C#N ZINC001201315496 1136006347 /nfs/dbraw/zinc/00/63/47/1136006347.db2.gz BUTONNAFMWWAHQ-UHFFFAOYSA-N -2 3 338.841 3.610 20 30 EHEDHL COc1cc(C(=O)/C=C\c2cc(C(=O)[O-])c(C)cc2C)ccc1[O-] ZINC000794933603 1137366654 /nfs/dbraw/zinc/36/66/54/1137366654.db2.gz JYBVDGFGONEOSQ-XQRVVYSFSA-N -2 3 326.348 3.612 20 30 EHEDHL O=C([O-])c1cccc(C(=O)N([O-])Cc2cc(Cl)cc(Cl)c2)c1 ZINC001574807967 957865379 /nfs/dbraw/zinc/86/53/79/957865379.db2.gz WTMMNLQTIABIEM-UHFFFAOYSA-N -2 3 340.162 3.723 20 30 EHEDHL CCC(CC)(C(=O)[O-])C(=O)N([O-])Cc1cc(Cl)cc(Cl)c1 ZINC001603520169 973545762 /nfs/dbraw/zinc/54/57/62/973545762.db2.gz QWFBLAZJRRHHEO-UHFFFAOYSA-N -2 3 334.199 3.602 20 30 EHEDHL Cc1cc([O-])cc2c1C(=O)/C(=C/c1ccc([O-])c(Br)c1)O2 ZINC000915988677 1122012408 /nfs/dbraw/zinc/01/24/08/1122012408.db2.gz ATVWBYXZDCQQPE-NSIKDUERSA-N -2 3 347.164 3.785 20 30 EHEDHL N#CC(=C([O-])c1cccc(NC(=O)[O-])c1)c1nc2ccccc2s1 ZINC000739075584 600056555 /nfs/dbraw/zinc/05/65/55/600056555.db2.gz TXRDVNQUGIJIPY-LBPRGKRZSA-N -2 3 337.360 3.876 20 30 EHEDHL COc1cc(/C=C\C(=O)c2ccccc2[O-])cc(Br)c1[O-] ZINC000255915088 1036880748 /nfs/dbraw/zinc/88/07/48/1036880748.db2.gz QGTKAODULJMLRA-SREVYHEPSA-N -2 3 349.180 3.765 20 30 EHEDHL CCCCCCCCCCOC(=O)NCCCCP(=O)([O-])[O-] ZINC001194928652 1135341705 /nfs/dbraw/zinc/34/17/05/1135341705.db2.gz AGASDJYUTNLNTP-UHFFFAOYSA-N -2 3 337.397 3.811 20 30 EHEDHL CCOc1cc(C=NNc2ccccc2C(=O)[O-])cc(Cl)c1[O-] ZINC000812444904 1136208597 /nfs/dbraw/zinc/20/85/97/1136208597.db2.gz PEFCJNVBONBQCZ-UHFFFAOYSA-N -2 3 334.759 3.589 20 30 EHEDHL COc1cc(/C=C/C(=O)c2ccc(C(=O)[O-])cc2)cc(Cl)c1[O-] ZINC000831975559 604627157 /nfs/dbraw/zinc/62/71/57/604627157.db2.gz FRGPHBZAGABTIJ-FARCUNLSSA-N -2 3 332.739 3.649 20 30 EHEDHL COc1cc(C(=O)/C=C\c2cc(C(=O)[O-])ccc2Cl)ccc1[O-] ZINC001599349774 998072677 /nfs/dbraw/zinc/07/26/77/998072677.db2.gz ATRNWPWWAKDCEG-UTCJRWHESA-N -2 3 332.739 3.649 20 30 EHEDHL COc1ccc(C(=O)/C=C/c2cc(Cl)c([O-])c(OC)c2)c([O-])c1 ZINC000156620347 1035549774 /nfs/dbraw/zinc/54/97/74/1035549774.db2.gz VHYNETSRRSURNZ-ZZXKWVIFSA-N -2 3 334.755 3.665 20 30 EHEDHL Cc1ccc(C(C)C)c([O-])c1C(=O)Nc1cc(C#N)c(F)cc1[O-] ZINC001188181817 1134437487 /nfs/dbraw/zinc/43/74/87/1134437487.db2.gz QWAHSHVRNGMIMJ-UHFFFAOYSA-N -2 3 328.343 3.793 20 30 EHEDHL O=C([O-])[C@@H]1C/C(=C/c2c(F)ccc([O-])c2F)C(=O)c2ccccc21 ZINC000806560132 1135459519 /nfs/dbraw/zinc/45/95/19/1135459519.db2.gz INLHAMBPMGADLP-JLVNDZCYSA-N -2 3 330.286 3.509 20 30 EHEDHL N#CC(=C([O-])c1cccc(C(=O)[O-])c1)c1nc(-c2ccccc2)cs1 ZINC000821320016 598148729 /nfs/dbraw/zinc/14/87/29/598148729.db2.gz GBNZQRKSRVBRPY-HNNXBMFYSA-N -2 3 348.383 3.998 20 30 EHEDHL C=CC[C@@H](Sc1nnc([N-]c2ccccc2F)s1)C(=O)[O-] ZINC001573353499 963002759 /nfs/dbraw/zinc/00/27/59/963002759.db2.gz XDMWXACJLHTTIN-SNVBAGLBSA-N -2 3 325.390 3.542 20 30 EHEDHL O=C([N-]c1cc(F)c(F)c(F)c1F)c1cc(F)c(F)c([O-])c1F ZINC001174631720 1132420919 /nfs/dbraw/zinc/42/09/19/1132420919.db2.gz MLCPAHCENFDSQK-UHFFFAOYSA-N -2 3 339.166 3.618 20 30 EHEDHL COc1cc(/C=C\C(=O)c2cccc(C(=O)[O-])c2)cc(Cl)c1[O-] ZINC000806558890 1135458746 /nfs/dbraw/zinc/45/87/46/1135458746.db2.gz OMLJTEXJFUWHJH-WAYWQWQTSA-N -2 3 332.739 3.649 20 30 EHEDHL O=C([O-])COc1ccc(N=Cc2cc(Cl)ccc2[O-])cc1Cl ZINC000833253970 604790909 /nfs/dbraw/zinc/79/09/09/604790909.db2.gz DIKOTHARIUYFES-UHFFFAOYSA-N -2 3 340.162 3.913 20 30 EHEDHL CCC(=NNc1nc(C)cc(=O)[n-]1)c1cc(Cl)cc(Cl)c1[O-] ZINC000916606563 1122213102 /nfs/dbraw/zinc/21/31/02/1122213102.db2.gz SDYBTKXJKRTONN-UHFFFAOYSA-N -2 3 341.198 3.729 20 30 EHEDHL CC(C)c1csc(C(C#N)=C([O-])c2ccc(NC(=O)[O-])cc2)n1 ZINC000824477019 603440717 /nfs/dbraw/zinc/44/07/17/603440717.db2.gz YVMHQFDREKCWCU-GFCCVEGCSA-N -2 3 329.381 3.846 20 30 EHEDHL N#Cc1ccc(NC(=O)c2cccc(-c3ccccc3)c2[O-])c([O-])c1 ZINC001148870311 1137436719 /nfs/dbraw/zinc/43/67/19/1137436719.db2.gz SENHBZJFOKWZGR-UHFFFAOYSA-N -2 3 330.343 3.889 20 30 EHEDHL COc1ccc([C@@H](CC(=O)[O-])/N=C/c2cc(Cl)ccc2[O-])cc1 ZINC000737949935 600494815 /nfs/dbraw/zinc/49/48/15/600494815.db2.gz PZQFNPJTAIJYOP-GDXCHIGESA-N -2 3 333.771 3.689 20 30 EHEDHL CC(=[NH+][N-]c1ccccc1C(=O)[O-])c1ccc(N2CCCC2)cc1[O-] ZINC000748243786 605097872 /nfs/dbraw/zinc/09/78/72/605097872.db2.gz DHMHYZJGJXKLKB-UHFFFAOYSA-N -2 3 339.395 3.527 20 30 EHEDHL CCCCCCCCS(=O)(=O)[N-]c1c([O-])cccc1C(C)=O ZINC001188018121 1134417641 /nfs/dbraw/zinc/41/76/41/1134417641.db2.gz UUCXZVXZDKNSHQ-UHFFFAOYSA-N -2 3 327.446 3.697 20 30 EHEDHL CCC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2C#N)cc1 ZINC001190448498 1134703021 /nfs/dbraw/zinc/70/30/21/1134703021.db2.gz SMJIJHZKCSPZRK-UHFFFAOYSA-N -2 3 344.436 3.752 20 30 EHEDHL CC(C)c1csc(C(C#N)=C([O-])c2ccc(F)c(NC(=O)[O-])c2)n1 ZINC000824476688 603440898 /nfs/dbraw/zinc/44/08/98/603440898.db2.gz QMADBSAZHZVKQH-JTQLQIEISA-N -2 3 347.371 3.986 20 30 EHEDHL O=C([O-])[C@@H](C(=O)N([O-])Cc1cc(Cl)cc(Cl)c1)C1CCCC1 ZINC001594831103 953961605 /nfs/dbraw/zinc/96/16/05/953961605.db2.gz GUKFQGZSVGPGSO-CYBMUJFWSA-N -2 3 346.210 3.602 20 30 EHEDHL Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2C#N)c2ccccc12 ZINC001193863020 1135197979 /nfs/dbraw/zinc/19/79/79/1135197979.db2.gz HHQOYSXHDDPRSI-UHFFFAOYSA-N -2 3 338.388 3.526 20 30 EHEDHL O=C([O-])NCc1ccc(N=Cc2cc(Br)ccc2[O-])cc1 ZINC000739980381 600274412 /nfs/dbraw/zinc/27/44/12/600274412.db2.gz IUALELAANGYMCT-UHFFFAOYSA-N -2 3 349.184 3.673 20 30 EHEDHL CC(C)(C)c1cnc(C(C#N)=C([O-])c2cccc(CC(=O)[O-])c2)s1 ZINC001590515526 990127204 /nfs/dbraw/zinc/12/72/04/990127204.db2.gz PQHVCBJKMFTTRD-CYBMUJFWSA-N -2 3 342.420 3.558 20 30 EHEDHL O=C1c2ccc([O-])cc2C/C1=C/c1ccc([O-])c(Br)c1 ZINC000588535228 1026788410 /nfs/dbraw/zinc/78/84/10/1026788410.db2.gz WWQKDLGZMYONNF-WZUFQYTHSA-N -2 3 331.165 3.683 20 30 EHEDHL C=C(C)CO[N-]C(=O)N=c1nc(Sc2ccc(C)cc2)[n-]s1 ZINC001670623188 1120091995 /nfs/dbraw/zinc/09/19/95/1120091995.db2.gz WONRGPJFSMMEDI-UHFFFAOYSA-N -2 3 336.442 3.627 20 30 EHEDHL O=C([O-])[C@H]1C/C(=C\c2c(F)ccc([O-])c2F)C(=O)c2ccccc21 ZINC000806560128 1135459328 /nfs/dbraw/zinc/45/93/28/1135459328.db2.gz INLHAMBPMGADLP-BCPZQOPPSA-N -2 3 330.286 3.509 20 30 EHEDHL CCCCC[C@H](/N=C\c1cc(Br)ccc1[O-])C(=O)[O-] ZINC000829311723 601365230 /nfs/dbraw/zinc/36/52/30/601365230.db2.gz JRBFLAHJBTVRNA-PFSWGADMSA-N -2 3 328.206 3.607 20 30 EHEDHL CCOc1cc(/C=C/C(=O)c2ccc(O)cc2[O-])cc(Cl)c1[O-] ZINC000156641146 1035569149 /nfs/dbraw/zinc/56/91/49/1035569149.db2.gz PKVWEYNFXMQZED-ZZXKWVIFSA-N -2 3 334.755 3.752 20 30 EHEDHL COc1cc(/C=C\C(=O)c2ccc(CC(=O)[O-])cc2)cc(Cl)c1[O-] ZINC000915106732 1121197355 /nfs/dbraw/zinc/19/73/55/1121197355.db2.gz UUGRNHNLSPFMPS-DAXSKMNVSA-N -2 3 346.766 3.577 20 30 EHEDHL [O-]c1c(Cl)cc(Cl)cc1C=Nc1cccc(-c2nnn[n-]2)c1 ZINC000920944611 1123441298 /nfs/dbraw/zinc/44/12/98/1123441298.db2.gz QANZFTGRMGLGRM-UHFFFAOYSA-N -2 3 334.166 3.630 20 30 EHEDHL [O-]c1c(Cl)cc(Cl)cc1C=Nc1cccc(-c2nn[n-]n2)c1 ZINC000920944611 1123441299 /nfs/dbraw/zinc/44/12/99/1123441299.db2.gz QANZFTGRMGLGRM-UHFFFAOYSA-N -2 3 334.166 3.630 20 30 EHEDHL C=CCCc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1C ZINC000443418196 1026029390 /nfs/dbraw/zinc/02/93/90/1026029390.db2.gz NECOWRQRWRBYCJ-UHFFFAOYSA-N -2 3 345.420 3.613 20 30 EHEDHL COc1ccc([O-])c(C(=O)/C=C\c2cc(Cl)c([O-])c(OC)c2)c1 ZINC000255883127 1035403373 /nfs/dbraw/zinc/40/33/73/1035403373.db2.gz ZTXJPCLVAPKXDV-HYXAFXHYSA-N -2 3 334.755 3.665 20 30 EHEDHL C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C/c1cc([O-])ccc1[N+](=O)[O-] ZINC000772798088 1134697134 /nfs/dbraw/zinc/69/71/34/1134697134.db2.gz SDRRRPSFXRVSSK-XAPLUZPNSA-N -2 3 329.283 3.529 20 30 EHEDHL C=C(C)C[C@H]([N-]c1nc(-c2cc(Cl)cc(Cl)c2)no1)C(=O)[O-] ZINC001588555144 983632980 /nfs/dbraw/zinc/63/29/80/983632980.db2.gz ZPPUYFSEEVZFRN-NSHDSACASA-N -2 3 342.182 3.875 20 30 EHEDHL Cc1cc([O-])cc2c1C(=O)/C(=C\c1ccc([O-])c(Br)c1)O2 ZINC000915988676 1122012287 /nfs/dbraw/zinc/01/22/87/1122012287.db2.gz ATVWBYXZDCQQPE-MKMNVTDBSA-N -2 3 347.164 3.785 20 30 EHEDHL C[C@@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1ccc([N+](=O)[O-])c([O-])c1 ZINC000748145877 1018590186 /nfs/dbraw/zinc/59/01/86/1018590186.db2.gz BTLYFPIDXBRPCM-KZSPTFSBSA-N -2 3 329.283 3.529 20 30 EHEDHL N#CC(=C([O-])c1cccc(C(=O)[O-])c1)c1nc2cc(F)ccc2s1 ZINC000739073595 600127402 /nfs/dbraw/zinc/12/74/02/600127402.db2.gz DPJBGKQDUJYJGN-GFCCVEGCSA-N -2 3 340.335 3.624 20 30 EHEDHL COc1cc(C(=O)/C=C\c2ccc(C(=O)[O-])cc2Cl)ccc1[O-] ZINC000783699180 1031292344 /nfs/dbraw/zinc/29/23/44/1031292344.db2.gz HCXZMNBJXQCHNK-XQRVVYSFSA-N -2 3 332.739 3.649 20 30 EHEDHL C[C@H]1CC(N=Nc2nc3ccccc3[n-]c2=S)CC[C@H]1C(=O)[O-] ZINC000863125114 1137170943 /nfs/dbraw/zinc/17/09/43/1137170943.db2.gz NMEKUEXYAOLMQX-GXSJLCMTSA-N -2 3 330.413 3.581 20 30 EHEDHL O=C([O-])[C@@]1(C(=O)N([O-])Cc2cc(Cl)cc(Cl)c2)CC=CCC1 ZINC001594844702 954127145 /nfs/dbraw/zinc/12/71/45/954127145.db2.gz PUQKRXWDJXQIAT-HNNXBMFYSA-N -2 3 344.194 3.522 20 30 EHEDHL CCCCCCCCCCCCOC(=O)NCCP(=O)([O-])[O-] ZINC001194024335 1135215778 /nfs/dbraw/zinc/21/57/78/1135215778.db2.gz FPAVAMMTGABDFM-UHFFFAOYSA-N -2 3 337.397 3.811 20 30 EHEDHL CC(C)OCc1cc(N=Cc2cc([N+](=O)[O-])ccc2[O-])ccc1[O-] ZINC000811624731 1136110522 /nfs/dbraw/zinc/11/05/22/1136110522.db2.gz ORFZUNJEQSXPJG-UHFFFAOYSA-N -2 3 330.340 3.682 20 30 EHEDHL COc1cc(C(=O)[O-])ccc1NN=C(C)c1cc(Cl)ccc1[O-] ZINC000756906040 978702045 /nfs/dbraw/zinc/70/20/45/978702045.db2.gz QUFXFHBTIPNPCN-UHFFFAOYSA-N -2 3 334.759 3.589 20 30 EHEDHL C[C@@H]1C(N=Nc2nc3ccccc3[n-]c2=S)CC[C@H]1CC(=O)[O-] ZINC000863124950 979658117 /nfs/dbraw/zinc/65/81/17/979658117.db2.gz INPWNHAJIWNQRA-UWVGGRQHSA-N -2 3 330.413 3.581 20 30 EHEDHL COc1ccc([C@H](CC(=O)[O-])/N=C/c2cc(Cl)ccc2[O-])cc1 ZINC000737949940 600494902 /nfs/dbraw/zinc/49/49/02/600494902.db2.gz PZQFNPJTAIJYOP-RPJLVFAOSA-N -2 3 333.771 3.689 20 30 EHEDHL O=C([O-])Cc1ccccc1N=Cc1cc(Br)ccc1[O-] ZINC000819585786 601365292 /nfs/dbraw/zinc/36/52/92/601365292.db2.gz HQYAWCVWLKRDBV-UHFFFAOYSA-N -2 3 334.169 3.532 20 30 EHEDHL CC(C)(C)c1cnc(C(C#N)=C([O-])c2cc(F)cc(C(=O)[O-])c2)s1 ZINC001590515503 990127137 /nfs/dbraw/zinc/12/71/37/990127137.db2.gz OTNCXPIAGIILFY-GFCCVEGCSA-N -2 3 346.383 3.768 20 30 EHEDHL CCOc1cc(C=NNc2cccc(C(=O)[O-])c2)cc(Cl)c1[O-] ZINC000916255345 1122103641 /nfs/dbraw/zinc/10/36/41/1122103641.db2.gz TZLJJSNKSCJTQR-UHFFFAOYSA-N -2 3 334.759 3.589 20 30 EHEDHL O=C([O-])[C@]1(C(=O)N([O-])Cc2cc(Cl)cc(Cl)c2)CC=CCC1 ZINC001594844703 954126739 /nfs/dbraw/zinc/12/67/39/954126739.db2.gz PUQKRXWDJXQIAT-OAHLLOKOSA-N -2 3 344.194 3.522 20 30 EHEDHL COc1cc(/C=C/C(=O)c2cccc(C(=O)[O-])c2)cc(Cl)c1[O-] ZINC000806558889 1135458741 /nfs/dbraw/zinc/45/87/41/1135458741.db2.gz OMLJTEXJFUWHJH-AATRIKPKSA-N -2 3 332.739 3.649 20 30 EHEDHL C[C@@H]1CC(N=Nc2nc3ccccc3[n-]c2=S)CC[C@H]1C(=O)[O-] ZINC000863125116 1137170857 /nfs/dbraw/zinc/17/08/57/1137170857.db2.gz NMEKUEXYAOLMQX-MWLCHTKSSA-N -2 3 330.413 3.581 20 30 EHEDHL C[C@@H]1CC(N=Nc2nc3ccccc3[n-]c2=S)CC[C@@H]1C(=O)[O-] ZINC000863125115 1137170887 /nfs/dbraw/zinc/17/08/87/1137170887.db2.gz NMEKUEXYAOLMQX-KOLCDFICSA-N -2 3 330.413 3.581 20 30 EHEDHL COc1cc(C(=O)/C=C/c2cc(C(=O)[O-])ccc2Cl)ccc1[O-] ZINC001599349775 998072833 /nfs/dbraw/zinc/07/28/33/998072833.db2.gz ATRNWPWWAKDCEG-ZZXKWVIFSA-N -2 3 332.739 3.649 20 30 EHEDHL COc1cc(/C=C\C(=O)c2ccc(C(=O)[O-])s2)cc(Cl)c1[O-] ZINC000209187163 1026354794 /nfs/dbraw/zinc/35/47/94/1026354794.db2.gz PHOMQJJQLYEUSK-IHWYPQMZSA-N -2 3 338.768 3.710 20 30 EHEDHL CCCCCCCCS(=O)(=O)[N-]c1cccc(C(C)=O)c1[O-] ZINC001188018049 1134416794 /nfs/dbraw/zinc/41/67/94/1134416794.db2.gz RIIDDOMNMNFCCZ-UHFFFAOYSA-N -2 3 327.446 3.697 20 30 EHEDHL C[C@H]1C[C@@H](C(=O)[O-])CCC1N=Nc1nc2ccccc2[n-]c1=S ZINC000863125535 1137170988 /nfs/dbraw/zinc/17/09/88/1137170988.db2.gz YNANFWXTZAFLRI-UWVGGRQHSA-N -2 3 330.413 3.581 20 30 EHEDHL CC(C)c1csc(C(C#N)=C([O-])c2ccc(CNC(=O)[O-])cc2)n1 ZINC000824476961 603440967 /nfs/dbraw/zinc/44/09/67/603440967.db2.gz WYRYZNMUJBBMNR-ZDUSSCGKSA-N -2 3 343.408 3.524 20 30 EHEDHL CCOc1cc(/C=C\C(=O)c2ccc(O)cc2[O-])cc(Cl)c1[O-] ZINC000255757054 1034308175 /nfs/dbraw/zinc/30/81/75/1034308175.db2.gz PKVWEYNFXMQZED-UTCJRWHESA-N -2 3 334.755 3.752 20 30 EHEDHL O=C([O-])Nc1ccc(N=Cc2cc(Br)ccc2[O-])cc1 ZINC000740703750 602430978 /nfs/dbraw/zinc/43/09/78/602430978.db2.gz RSCAYOSZXIFEJU-UHFFFAOYSA-N -2 3 335.157 3.995 20 30 EHEDHL O=C(C=Cc1ccc(-c2nnn[n-]2)s1)c1ccc2ccccc2c1[O-] ZINC000822923202 606857477 /nfs/dbraw/zinc/85/74/77/606857477.db2.gz ODJYDOQNHZORSW-TWGQIWQCSA-N -2 3 348.387 3.683 20 30 EHEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)s1)c1ccc2ccccc2c1[O-] ZINC000822923202 606857479 /nfs/dbraw/zinc/85/74/79/606857479.db2.gz ODJYDOQNHZORSW-TWGQIWQCSA-N -2 3 348.387 3.683 20 30 EHEDHL O=C([O-])[C@H](C(=O)N([O-])Cc1cc(Cl)cc(Cl)c1)C1CCCC1 ZINC001594831104 953961787 /nfs/dbraw/zinc/96/17/87/953961787.db2.gz GUKFQGZSVGPGSO-ZDUSSCGKSA-N -2 3 346.210 3.602 20 30 EHEDHL COc1cc(C(=O)[O-])ccc1NN=C(C)c1ccc([O-])c(Cl)c1 ZINC000768784934 978739966 /nfs/dbraw/zinc/73/99/66/978739966.db2.gz WHCHHMSVQSXFEK-UHFFFAOYSA-N -2 3 334.759 3.589 20 30 EHEDHL C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1ccc([N+](=O)[O-])c([O-])c1 ZINC000748145878 1018591339 /nfs/dbraw/zinc/59/13/39/1018591339.db2.gz BTLYFPIDXBRPCM-NDVARNPJSA-N -2 3 329.283 3.529 20 30 EHEDHL C[C@@H]1c2c(c([O-])ccc2F)C(=O)/C1=C/c1cc([O-])ccc1[N+](=O)[O-] ZINC000772798087 1134697609 /nfs/dbraw/zinc/69/76/09/1134697609.db2.gz SDRRRPSFXRVSSK-LBTPYSACSA-N -2 3 329.283 3.529 20 30 EHEDHL C[C@@H]1C[C@@H](C(=O)[O-])CCC1N=Nc1nc2ccccc2[n-]c1=S ZINC000863125537 1137170913 /nfs/dbraw/zinc/17/09/13/1137170913.db2.gz YNANFWXTZAFLRI-ZJUUUORDSA-N -2 3 330.413 3.581 20 30 EHEDHL COc1cc(/C=C\C(=O)c2ccc(C(=O)[O-])cc2)cc(Cl)c1[O-] ZINC000831975567 604626984 /nfs/dbraw/zinc/62/69/84/604626984.db2.gz FRGPHBZAGABTIJ-UQCOIBPSSA-N -2 3 332.739 3.649 20 30 EHEDHL CC(C)c1csc(C(C#N)=C([O-])c2cc(F)cc(C(=O)[O-])c2)n1 ZINC001592008844 976682492 /nfs/dbraw/zinc/68/24/92/976682492.db2.gz UQVYQKGHYJGTPJ-LBPRGKRZSA-N -2 3 332.356 3.594 20 30 EHEDHL C[C@H]1C(N=Nc2nc3ccccc3[n-]c2=S)CC[C@H]1CC(=O)[O-] ZINC000863124952 979658745 /nfs/dbraw/zinc/65/87/45/979658745.db2.gz INPWNHAJIWNQRA-ZJUUUORDSA-N -2 3 330.413 3.581 20 30 EHEDHL O=C([O-])[C@H]1C/C(=C/c2c(F)ccc([O-])c2F)C(=O)c2ccccc21 ZINC000806560136 1135459679 /nfs/dbraw/zinc/45/96/79/1135459679.db2.gz INLHAMBPMGADLP-LAUAKBEESA-N -2 3 330.286 3.509 20 30 EHEDHL COc1cc(/C=C/C(=O)c2ccc(CC(=O)[O-])cc2)cc(Cl)c1[O-] ZINC000915106733 1121197375 /nfs/dbraw/zinc/19/73/75/1121197375.db2.gz UUGRNHNLSPFMPS-QPJJXVBHSA-N -2 3 346.766 3.577 20 30 EHEDHL N#CC(=C([O-])c1cccc(C(=O)[O-])c1)c1nc2cc(F)ccc2s1 ZINC000739073600 600127306 /nfs/dbraw/zinc/12/73/06/600127306.db2.gz DPJBGKQDUJYJGN-LBPRGKRZSA-N -2 3 340.335 3.624 20 30 EHEDHL C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C/c1ccc([N+](=O)[O-])c([O-])c1 ZINC000748145880 1018590994 /nfs/dbraw/zinc/59/09/94/1018590994.db2.gz BTLYFPIDXBRPCM-VSBFRKNKSA-N -2 3 329.283 3.529 20 30 EHEDHL N#CC(=C([O-])c1cccc(C(=O)[O-])c1)c1nc(-c2ccccc2)cs1 ZINC000821320017 598148788 /nfs/dbraw/zinc/14/87/88/598148788.db2.gz GBNZQRKSRVBRPY-OAHLLOKOSA-N -2 3 348.383 3.998 20 30 EHEDHL CCCCC[C@@H](/N=C/c1cc(Br)ccc1[O-])C(=O)[O-] ZINC000829311722 601365318 /nfs/dbraw/zinc/36/53/18/601365318.db2.gz JRBFLAHJBTVRNA-GFQQVXNGSA-N -2 3 328.206 3.607 20 30 EHEDHL O=C([O-])CCCOc1ccc(C/N=C/c2cc(Cl)ccc2[O-])cc1 ZINC000739680382 978648910 /nfs/dbraw/zinc/64/89/10/978648910.db2.gz BSTASYGBZGLULC-UDWIEESQSA-N -2 3 347.798 3.908 20 30 EHEDHL Cc1cc(C(=O)/C=C/c2cc(C)c(OCC(=O)[O-])c(C)c2)ccc1[O-] ZINC000738320515 599865247 /nfs/dbraw/zinc/86/52/47/599865247.db2.gz UBMCQXMOHHUYEJ-GQCTYLIASA-N -2 3 340.375 3.677 20 30 EHEDHL COc1cc(/C=C\C(=O)c2csc(C(=O)[O-])c2)cc(Cl)c1[O-] ZINC000730148922 1130679360 /nfs/dbraw/zinc/67/93/60/1130679360.db2.gz PVSPNYBRWJUWLW-IHWYPQMZSA-N -2 3 338.768 3.710 20 30 EHEDHL C=CC[C@H](Sc1nnc([N-]c2ccccc2F)s1)C(=O)[O-] ZINC001573353498 963002872 /nfs/dbraw/zinc/00/28/72/963002872.db2.gz XDMWXACJLHTTIN-JTQLQIEISA-N -2 3 325.390 3.542 20 30 EHEDHL N#Cc1cc(NC(=O)c2cc(Br)ccc2[S-])ccc1[O-] ZINC001189961596 1134642513 /nfs/dbraw/zinc/64/25/13/1134642513.db2.gz QBSUHQZDTCFFPV-UHFFFAOYSA-N -2 3 349.209 3.567 20 30 EHEDHL C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1cc([O-])ccc1[N+](=O)[O-] ZINC000772798089 1134697343 /nfs/dbraw/zinc/69/73/43/1134697343.db2.gz SDRRRPSFXRVSSK-XNYAHFKXSA-N -2 3 329.283 3.529 20 30 EHEDHL C=CCCc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])c(C)c1 ZINC000507940861 1024776059 /nfs/dbraw/zinc/77/60/59/1024776059.db2.gz VXDCCXNXDCFNBJ-UHFFFAOYSA-N -2 3 345.420 3.613 20 30 EHEDHL CCOc1cc(/C=C2\Oc3cc([O-])ccc3C2=O)cc(Cl)c1[O-] ZINC000302909810 1027356611 /nfs/dbraw/zinc/35/66/11/1027356611.db2.gz JQJUMOTTZAWUJI-CHHVJCJISA-N -2 3 332.739 3.766 20 30 EHEDHL CC(C)c1csc(C(C#N)=C([O-])c2ccc(F)c(NC(=O)[O-])c2)n1 ZINC000824476689 603440618 /nfs/dbraw/zinc/44/06/18/603440618.db2.gz QMADBSAZHZVKQH-SNVBAGLBSA-N -2 3 347.371 3.986 20 30 EHEDHL O=C([O-])[C@@H]1C/C(=C\c2c(F)ccc([O-])c2F)C(=O)c2ccccc21 ZINC000806560131 1135459565 /nfs/dbraw/zinc/45/95/65/1135459565.db2.gz INLHAMBPMGADLP-IDVQTMNDSA-N -2 3 330.286 3.509 20 30 EHEDHL Cc1cc(C(=O)/C=C\c2cc(C)c(OCC(=O)[O-])c(C)c2)ccc1[O-] ZINC000738320528 599865077 /nfs/dbraw/zinc/86/50/77/599865077.db2.gz UBMCQXMOHHUYEJ-XQRVVYSFSA-N -2 3 340.375 3.677 20 30 EHEDHL CC(C)c1csc(C(C#N)=C([O-])c2cccc(NC(=O)[O-])c2)n1 ZINC000824475918 603440406 /nfs/dbraw/zinc/44/04/06/603440406.db2.gz COUMFTBFASVZPX-LBPRGKRZSA-N -2 3 329.381 3.846 20 30 EHEDHL CCC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(C#N)c2)cc1 ZINC001190448590 1134702698 /nfs/dbraw/zinc/70/26/98/1134702698.db2.gz WGHKVIGBTXCVAC-UHFFFAOYSA-N -2 3 344.436 3.752 20 30 EHEDHL CCCCC[C@H](/N=C/c1cc(Br)ccc1[O-])C(=O)[O-] ZINC000829311724 601365530 /nfs/dbraw/zinc/36/55/30/601365530.db2.gz JRBFLAHJBTVRNA-RGZVIEDOSA-N -2 3 328.206 3.607 20 30 EHEDHL CC(C)c1csc(C(C#N)=C([O-])c2cc(F)cc(C(=O)[O-])c2)n1 ZINC001592008839 976682646 /nfs/dbraw/zinc/68/26/46/976682646.db2.gz UQVYQKGHYJGTPJ-GFCCVEGCSA-N -2 3 332.356 3.594 20 30 EHEDHL C=C(C)C[C@@H]([N-]c1nc(-c2cc(Cl)cc(Cl)c2)no1)C(=O)[O-] ZINC001588555143 983633020 /nfs/dbraw/zinc/63/30/20/983633020.db2.gz ZPPUYFSEEVZFRN-LLVKDONJSA-N -2 3 342.182 3.875 20 30 EHEDHL C[C@@H]1C[C@H](C(=O)[O-])CCC1N=Nc1nc2ccccc2[n-]c1=S ZINC000863125534 1137170993 /nfs/dbraw/zinc/17/09/93/1137170993.db2.gz YNANFWXTZAFLRI-NXEZZACHSA-N -2 3 330.413 3.581 20 30 EHEDHL C=CCCc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)[O-])c1 ZINC000443419270 1026016274 /nfs/dbraw/zinc/01/62/74/1026016274.db2.gz PYVXEHQGMQCPHN-UHFFFAOYSA-N -2 3 345.420 3.613 20 30 EHEDHL COc1cc(C(=O)/C=C\c2cccc(C(=O)[O-])c2Cl)ccc1[O-] ZINC000588558311 1028298259 /nfs/dbraw/zinc/29/82/59/1028298259.db2.gz FFMOITWLNJEEHG-ALCCZGGFSA-N -2 3 332.739 3.649 20 30 EHEDHL N#CC(=C([O-])c1cccc(NC(=O)[O-])c1)c1nc2ccccc2s1 ZINC000739075580 600056347 /nfs/dbraw/zinc/05/63/47/600056347.db2.gz TXRDVNQUGIJIPY-GFCCVEGCSA-N -2 3 337.360 3.876 20 30 EHEDHL C[C@H]1CC(N=Nc2nc3ccccc3[n-]c2=S)CC[C@@H]1C(=O)[O-] ZINC000863125117 1137170920 /nfs/dbraw/zinc/17/09/20/1137170920.db2.gz NMEKUEXYAOLMQX-ONGXEEELSA-N -2 3 330.413 3.581 20 30 EHEDHL O=C(C=Cc1ccc(-c2nnn[n-]2)s1)c1ccc2ccccc2c1[O-] ZINC000822923200 606857534 /nfs/dbraw/zinc/85/75/34/606857534.db2.gz ODJYDOQNHZORSW-RMKNXTFCSA-N -2 3 348.387 3.683 20 30 EHEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)s1)c1ccc2ccccc2c1[O-] ZINC000822923200 606857535 /nfs/dbraw/zinc/85/75/35/606857535.db2.gz ODJYDOQNHZORSW-RMKNXTFCSA-N -2 3 348.387 3.683 20 30 EHEDHL CC(C)(C)c1cnc(C(C#N)=C([O-])c2cccc(CC(=O)[O-])c2)s1 ZINC001590515527 990127321 /nfs/dbraw/zinc/12/73/21/990127321.db2.gz PQHVCBJKMFTTRD-ZDUSSCGKSA-N -2 3 342.420 3.558 20 30 EHEDHL N#Cc1cc(NC(=O)c2cccc(-c3ccccc3)c2[O-])ccc1[O-] ZINC001148868784 1137436632 /nfs/dbraw/zinc/43/66/32/1137436632.db2.gz BMVBZPCRZSXGRQ-UHFFFAOYSA-N -2 3 330.343 3.889 20 30 EHEDHL COc1ccc([C@@H](CC(=O)[O-])/N=C\c2cc(Cl)ccc2[O-])cc1 ZINC000737949944 600494769 /nfs/dbraw/zinc/49/47/69/600494769.db2.gz PZQFNPJTAIJYOP-SMLKNPDNSA-N -2 3 333.771 3.689 20 30 EHEDHL O=C(C=Cc1cc(-c2nnn[n-]2)cs1)c1ccc2ccccc2c1[O-] ZINC000822922036 606857576 /nfs/dbraw/zinc/85/75/76/606857576.db2.gz BZGSCWAVNZIRBP-VURMDHGXSA-N -2 3 348.387 3.683 20 30 EHEDHL O=C(C=Cc1cc(-c2nn[n-]n2)cs1)c1ccc2ccccc2c1[O-] ZINC000822922036 606857577 /nfs/dbraw/zinc/85/75/77/606857577.db2.gz BZGSCWAVNZIRBP-VURMDHGXSA-N -2 3 348.387 3.683 20 30 EHEDHL COc1cc(/C=C/C(=O)c2ccccc2[O-])cc(Br)c1[O-] ZINC000156599393 1035504341 /nfs/dbraw/zinc/50/43/41/1035504341.db2.gz QGTKAODULJMLRA-VOTSOKGWSA-N -2 3 349.180 3.765 20 30 EHEDHL O=C([O-])CCc1ccc(N=Cc2cc(Br)ccc2[O-])cc1 ZINC000738596312 600146882 /nfs/dbraw/zinc/14/68/82/600146882.db2.gz BKPINVLDDJEFIH-UHFFFAOYSA-N -2 3 348.196 3.923 20 30 EHEDHL Cc1cc(C(=O)/C=C/c2ccc(OC(F)(F)C(=O)[O-])cc2)ccc1[O-] ZINC000730730274 1130731833 /nfs/dbraw/zinc/73/18/33/1130731833.db2.gz WBSSDAUPCJBVHF-XBXARRHUSA-N -2 3 348.301 3.653 20 30 EHEDHL O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1cc(Cl)ccc1[O-] ZINC000740054335 600153624 /nfs/dbraw/zinc/15/36/24/600153624.db2.gz QILIPGRDOPMRTB-PPAWOMOGSA-N -2 3 342.782 3.642 20 30 EHEDHL Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(C#N)c2)c2ccccc12 ZINC001193865325 1135198537 /nfs/dbraw/zinc/19/85/37/1135198537.db2.gz ZIQIDTLMCNQGIE-UHFFFAOYSA-N -2 3 338.388 3.526 20 30 EHEDHL O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)/N=C\c1cc(Cl)ccc1[O-] ZINC000740054333 600153779 /nfs/dbraw/zinc/15/37/79/600153779.db2.gz QILIPGRDOPMRTB-LIQPLZLLSA-N -2 3 342.782 3.642 20 30 EHEDHL