smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC(=C([O-])c1cnc(C(=O)[O-])cn1)c1nc(-c2c(F)cccc2F)cs1 ZINC001601047640 970921959 /nfs/dbraw/zinc/92/19/59/970921959.db2.gz WGRWFCKXQXETSY-MRVPVSSYSA-N -2 0 386.339 3.067 20 30 GGEDRL N#CC(=C([O-])c1cnc(C(=O)[O-])cn1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC001594600790 956124237 /nfs/dbraw/zinc/12/42/37/956124237.db2.gz DUMXDTYBYAFVST-LLVKDONJSA-N -2 0 384.804 3.442 20 30 GGEDRL CC(C)Oc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000504054735 974268934 /nfs/dbraw/zinc/26/89/34/974268934.db2.gz FUYQNCNGUCPXQC-UHFFFAOYSA-N -2 0 394.836 3.498 20 30 GGEDRL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(CC(=O)[O-])cc2)c(C(F)(F)F)c1 ZINC000603969875 975014461 /nfs/dbraw/zinc/01/44/61/975014461.db2.gz JDYXTSQFAAOZSX-UHFFFAOYSA-N -2 0 384.335 3.005 20 30 GGEDRL CC(C)c1nc([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)sc1C(=O)[O-] ZINC001592030522 976737407 /nfs/dbraw/zinc/73/74/07/976737407.db2.gz RSEBLKSWAYDCFR-UHFFFAOYSA-N -2 0 385.854 3.291 20 30 GGEDRL N#Cc1ccccc1S(=O)(=O)[N-]c1cccc(CSCCC(=O)[O-])c1 ZINC000739142805 978619249 /nfs/dbraw/zinc/61/92/49/978619249.db2.gz QYNISRFDVHITRI-UHFFFAOYSA-N -2 0 376.459 3.067 20 30 GGEDRL C[C@@H](NC(=O)C(C#N)=C([O-])c1cc(C(=O)[O-])co1)c1ccc(Cl)cc1Cl ZINC001592991671 980191625 /nfs/dbraw/zinc/19/16/25/980191625.db2.gz XHGDPZXVSYHUNI-PRHODGIISA-N -2 0 395.198 3.484 20 30 GGEDRL C=CCC[C@H](C(=O)[N-]S(=O)(=O)Cc1ccc(C(=O)[O-])cc1)c1ccccc1 ZINC001588777210 984155569 /nfs/dbraw/zinc/15/55/69/984155569.db2.gz WXFNQDLXPAJWSW-SFHVURJKSA-N -2 0 387.457 3.081 20 30 GGEDRL C=CCCc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)[O-])c1OC ZINC001588817573 984276473 /nfs/dbraw/zinc/27/64/73/984276473.db2.gz NHELBQPJTWQZND-UHFFFAOYSA-N -2 0 391.445 3.321 20 30 GGEDRL CCOc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1C(=O)[O-] ZINC001597055806 986534781 /nfs/dbraw/zinc/53/47/81/986534781.db2.gz KLUTTYKKCJQTPS-UHFFFAOYSA-N -2 0 380.809 3.109 20 30 GGEDRL CC(C)(C)c1nc([N-]S(=O)(=O)c2ccc(C#N)c(Cl)c2)sc1C(=O)[O-] ZINC001590545327 990180642 /nfs/dbraw/zinc/18/06/42/990180642.db2.gz DNOPMMKBYRTOBW-UHFFFAOYSA-N -2 0 399.881 3.465 20 30 GGEDRL CC(C)(C)c1nc([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)sc1C(=O)[O-] ZINC001590545586 990183535 /nfs/dbraw/zinc/18/35/35/990183535.db2.gz KTTJSDJFDACOMM-UHFFFAOYSA-N -2 0 399.881 3.465 20 30 GGEDRL COc1ccc(-c2nc(SCc3occc3C(=O)[O-])[n-]c(=O)c2C#N)cc1 ZINC001599470471 998441992 /nfs/dbraw/zinc/44/19/92/998441992.db2.gz CFZIYKBSHUIIDL-UHFFFAOYSA-N -2 0 383.385 3.313 20 30 GGEDRL COc1ccc(-c2nc(SCc3cccc(C(=O)[O-])n3)[n-]c(=O)c2C#N)cc1 ZINC001599470682 998445785 /nfs/dbraw/zinc/44/57/85/998445785.db2.gz OWACQVQHBAKEEF-UHFFFAOYSA-N -2 0 394.412 3.115 20 30 GGEDRL Cc1cccc(S(=O)(=O)[N-]c2ccc(Br)c(C(=O)[O-])c2)c1C#N ZINC000137699008 564864152 /nfs/dbraw/zinc/86/41/52/564864152.db2.gz OWDKIEWOTIAFSZ-UHFFFAOYSA-N -2 0 395.234 3.128 20 30 GGEDRL C[C@H](Cc1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)cc1)C(=O)[O-] ZINC000187046636 565305315 /nfs/dbraw/zinc/30/53/15/565305315.db2.gz XBPCSWPKNVSMRP-LLVKDONJSA-N -2 0 378.837 3.276 20 30 GGEDRL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(CCCC(=O)[O-])cc2)c(Cl)c1 ZINC000183098213 566238148 /nfs/dbraw/zinc/23/81/48/566238148.db2.gz GBELZPAUFZAFSM-UHFFFAOYSA-N -2 0 378.837 3.420 20 30 GGEDRL COc1cc(S(=O)(=O)[N-]c2cccc(C#N)c2C)c(Cl)cc1C(=O)[O-] ZINC000431199858 567065943 /nfs/dbraw/zinc/06/59/43/567065943.db2.gz ZGNNCCSVDWWDBH-UHFFFAOYSA-N -2 0 380.809 3.028 20 30 GGEDRL COc1ccc(Cl)c(C(=O)[O-])c1[N-]S(=O)(=O)c1ccc(C#N)c(C)c1 ZINC000435730956 567386196 /nfs/dbraw/zinc/38/61/96/567386196.db2.gz HMZJAZDGVNRCOK-UHFFFAOYSA-N -2 0 380.809 3.028 20 30 GGEDRL N#Cc1cc([N-]S(=O)(=O)c2csc(C(=O)[O-])c2)ccc1OC(F)(F)F ZINC000442231997 567686609 /nfs/dbraw/zinc/68/66/09/567686609.db2.gz BNAYHPDVVUAMQS-UHFFFAOYSA-N -2 0 392.336 3.017 20 30 GGEDRL O=C([O-])COc1ccc(C(=O)/C=C\c2ccc(OC(F)(F)C(=O)[O-])cc2)cc1 ZINC000739818884 599705642 /nfs/dbraw/zinc/70/56/42/599705642.db2.gz GXISOXFGXZXZNA-KMKOMSMNSA-N -2 0 392.310 3.102 20 30 GGEDRL N#Cc1cccc(COc2cccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])o3)c2)c1 ZINC000739134073 599737765 /nfs/dbraw/zinc/73/77/65/599737765.db2.gz UMVZLPKKYIXOKD-UHFFFAOYSA-N -2 0 398.396 3.229 20 30 GGEDRL C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1ccsc1C(=O)[O-] ZINC000736200984 599838331 /nfs/dbraw/zinc/83/83/31/599838331.db2.gz FEYXMRNUCMKVIY-SNVBAGLBSA-N -2 0 382.488 3.499 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)NCc2c3ccccc3sc2C(=O)[O-])cc1C#N ZINC000738194958 599882134 /nfs/dbraw/zinc/88/21/34/599882134.db2.gz FMFXALQJRNRZNQ-UHFFFAOYSA-N -2 0 399.453 3.224 20 30 GGEDRL N#Cc1cccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])o3)cc2)c1 ZINC000739140595 599974809 /nfs/dbraw/zinc/97/48/09/599974809.db2.gz UXODWZVVUFGRQB-UHFFFAOYSA-N -2 0 384.369 3.443 20 30 GGEDRL CN(C(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)cc1 ZINC000737335095 600395327 /nfs/dbraw/zinc/39/53/27/600395327.db2.gz BZKMQTQFSKNERT-UHFFFAOYSA-N -2 0 399.350 3.492 20 30 GGEDRL N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]c1ccsc1C(=O)[O-] ZINC000739092734 600395401 /nfs/dbraw/zinc/39/54/01/600395401.db2.gz ITEHUVYCTZBRKV-UHFFFAOYSA-N -2 0 376.337 3.138 20 30 GGEDRL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2cccc(C#Cc3ccccn3)c2)c1 ZINC000740145907 600424543 /nfs/dbraw/zinc/42/45/43/600424543.db2.gz ZNZKXBNIDVWCEW-UHFFFAOYSA-N -2 0 396.399 3.120 20 30 GGEDRL CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1c(C)oc(C)c1C(=O)[O-] ZINC000829519354 600685559 /nfs/dbraw/zinc/68/55/59/600685559.db2.gz GLONWRXLBQFSQV-UHFFFAOYSA-N -2 0 377.422 3.089 20 30 GGEDRL CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1F ZINC000829519629 600685649 /nfs/dbraw/zinc/68/56/49/600685649.db2.gz NCZVEGLFMSCYLG-UHFFFAOYSA-N -2 0 395.387 3.157 20 30 GGEDRL C=C(C)COc1cccc([N-]S(=O)(=O)c2sc(C(=O)[O-])cc2OC)c1 ZINC000825646936 601203356 /nfs/dbraw/zinc/20/33/56/601203356.db2.gz AOZOEFFBQYZTCS-UHFFFAOYSA-N -2 0 383.447 3.211 20 30 GGEDRL Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1nc(C(C)(C)C)c(C(=O)[O-])s1 ZINC000832858808 601362828 /nfs/dbraw/zinc/36/28/28/601362828.db2.gz GGXAPDMSOLKAOT-UHFFFAOYSA-N -2 0 379.463 3.120 20 30 GGEDRL N#C[C@@H](c1ccccc1)c1ccc([N-]S(=O)(=O)c2csnc2C(=O)[O-])cc1 ZINC000833064738 601835964 /nfs/dbraw/zinc/83/59/64/601835964.db2.gz NAUAXVWAQKEYOE-HNNXBMFYSA-N -2 0 399.453 3.298 20 30 GGEDRL CCCCCNC(=O)C(C#N)=C([O-])c1cc(NC(=O)[O-])cc(C(F)(F)F)c1 ZINC000829364208 602031471 /nfs/dbraw/zinc/03/14/71/602031471.db2.gz WMFDIXZWQMJQKO-CYBMUJFWSA-N -2 0 385.342 3.424 20 30 GGEDRL COc1ccc(C(=O)/C=C\c2ccc(O[C@H](C)C(=O)[O-])cc2)cc1CC(=O)[O-] ZINC000794695995 602108116 /nfs/dbraw/zinc/10/81/16/602108116.db2.gz BUUPJYIDQQQFIE-WYOARUQKSA-N -2 0 384.384 3.070 20 30 GGEDRL C[C@H](Oc1ccc(/C=C/C(=O)c2cccc(O[C@@H](C)C(=O)[O-])c2)cc1)C(=O)[O-] ZINC000794709274 602111253 /nfs/dbraw/zinc/11/12/53/602111253.db2.gz YDHSLLDMDSLRRR-NNBBXFQRSA-N -2 0 384.384 3.287 20 30 GGEDRL C=C[C@@H](CC(=O)[N-]S(=O)(=O)c1ccc(C(=O)[O-])c(Cl)c1)c1ccccc1 ZINC000833370272 604790144 /nfs/dbraw/zinc/79/01/44/604790144.db2.gz AIHKJRIAMLKGSI-LBPRGKRZSA-N -2 0 393.848 3.203 20 30 GGEDRL C=C[C@H](CC(=O)[N-]S(=O)(=O)c1ccc(C(=O)[O-])c(Cl)c1)c1ccccc1 ZINC000833370269 604790285 /nfs/dbraw/zinc/79/02/85/604790285.db2.gz AIHKJRIAMLKGSI-GFCCVEGCSA-N -2 0 393.848 3.203 20 30 GGEDRL C[C@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])c(Cl)c1 ZINC000779846093 605596917 /nfs/dbraw/zinc/59/69/17/605596917.db2.gz VQGSFSDECKGRMC-SNVBAGLBSA-N -2 0 380.809 3.130 20 30 GGEDRL O=C([O-])c1ccc(C=NNc2ccc(-c3nn[n-]n3)c(C(F)(F)F)c2)cc1 ZINC000738214269 1429766491 /nfs/dbraw/zinc/76/64/91/1429766491.db2.gz KLDOYEJWYSMLTK-UHFFFAOYSA-N -2 0 376.298 3.030 20 30 GGEDRL N#Cc1ccc([O-])c(NC(=O)c2ccccc2Oc2ccccc2-c2nn[n-]n2)c1 ZINC000826385795 1425045232 /nfs/dbraw/zinc/04/52/32/1425045232.db2.gz ATFAPKVSQMFDCI-UHFFFAOYSA-N -2 0 398.382 3.489 20 30 GGEDRL N#Cc1ccccc1-c1ccccc1C(=O)Nc1cc(-c2nn[n-]n2)ccc1[O-] ZINC000826387394 1429946450 /nfs/dbraw/zinc/94/64/50/1429946450.db2.gz SQXLDCOQDZWTKW-UHFFFAOYSA-N -2 0 382.383 3.363 20 30 GGEDRL CCn1c(=O)c2ccc(C([O-])=C(C#N)c3nc4ccccc4o3)cc2[n-]c1=S ZINC000193277901 1432973030 /nfs/dbraw/zinc/97/30/30/1432973030.db2.gz ORKKPHWWQWGXKW-ZDUSSCGKSA-N -2 0 390.424 3.336 20 30 GGEDRL O=C([O-])CCCOc1ccc(C(=O)C=Cc2ccc(F)c(-c3nn[n-]n3)c2)cc1 ZINC000826461552 1441477764 /nfs/dbraw/zinc/47/77/64/1441477764.db2.gz ZGZSUJJEFRWSGB-WMZJFQQLSA-N -2 0 396.378 3.146 20 30 GGEDRL O=C([O-])CCCOc1ccc(C(=O)C=Cc2ccc(-c3nn[n-]n3)cc2F)cc1 ZINC000823387720 1447125318 /nfs/dbraw/zinc/12/53/18/1447125318.db2.gz VXXRIPNEWBDNFZ-JXMROGBWSA-N -2 0 396.378 3.146 20 30 GGEDRL CC(=NNc1cccc(-c2nn[n-]n2)c1)c1cc(Br)cc(F)c1[O-] ZINC000823958334 1449250368 /nfs/dbraw/zinc/25/03/68/1449250368.db2.gz JWEHPRJKQPDXKS-UHFFFAOYSA-N -2 0 391.204 3.310 20 30 GGEDRL O=C([O-])CCCOc1ccc(C(=O)C=Cc2ccccc2-c2nn[n-]n2)cc1 ZINC000826461387 1449680622 /nfs/dbraw/zinc/68/06/22/1449680622.db2.gz RUGOUANIBNLQDP-XFXZXTDPSA-N -2 0 378.388 3.006 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)N2C[C@@H](CCC(=O)[O-])Cc3ccccc32)cc1C#N ZINC001594188662 959144062 /nfs/dbraw/zinc/14/40/62/959144062.db2.gz CWMMLEXFLSPYDK-LBPRGKRZSA-N -2 0 397.456 3.065 20 30 GGEDRL Cc1c([N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)cccc1C(=O)[O-] ZINC000476795849 974204654 /nfs/dbraw/zinc/20/46/54/974204654.db2.gz RMQFQTGTVHWPJN-UHFFFAOYSA-N -2 0 384.335 3.385 20 30 GGEDRL C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1cccc(CC(=O)[O-])c1 ZINC000518782854 974325095 /nfs/dbraw/zinc/32/50/95/974325095.db2.gz ORHGQRDGVKAFQE-ZDUSSCGKSA-N -2 0 390.486 3.366 20 30 GGEDRL Cc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N ZINC000548524572 974464113 /nfs/dbraw/zinc/46/41/13/974464113.db2.gz UYXFXZIFXOGUCY-UHFFFAOYSA-N -2 0 384.335 3.385 20 30 GGEDRL CC(C)c1nc([N-]S(=O)(=O)c2cccc(Cl)c2C#N)sc1C(=O)[O-] ZINC001592030785 976738675 /nfs/dbraw/zinc/73/86/75/976738675.db2.gz VZTKQBWHIIJGOH-UHFFFAOYSA-N -2 0 385.854 3.291 20 30 GGEDRL N#CCCSc1ccccc1[N-]S(=O)(=O)c1cc(F)c(F)c(C(=O)[O-])c1 ZINC000751143392 978691668 /nfs/dbraw/zinc/69/16/68/978691668.db2.gz PYWDCEWAGJUQLJ-UHFFFAOYSA-N -2 0 398.412 3.470 20 30 GGEDRL COc1cc(C(=O)[O-])ccc1NN=Cc1cc(O)c(O)c(Br)c1 ZINC000756901032 978701140 /nfs/dbraw/zinc/70/11/40/978701140.db2.gz GKKUCXMVFUMONO-UHFFFAOYSA-N -2 0 381.182 3.013 20 30 GGEDRL C#CCOc1ccccc1[N-]S(=O)(=O)c1c2ccccc2sc1C(=O)[O-] ZINC001588504955 983549321 /nfs/dbraw/zinc/54/93/21/983549321.db2.gz PQRINBJVKVVIMS-UHFFFAOYSA-N -2 0 387.438 3.412 20 30 GGEDRL C=C(C)COc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2OC)c1 ZINC001588576998 983655303 /nfs/dbraw/zinc/65/53/03/983655303.db2.gz KGXTXXBXJNMQIS-UHFFFAOYSA-N -2 0 377.418 3.149 20 30 GGEDRL CCOC(=O)c1cccc(SC=C([O-])C(C(=O)[O-])c2nc3ccccc3[nH]2)c1 ZINC001596730517 984996055 /nfs/dbraw/zinc/99/60/55/984996055.db2.gz MMRGCDAFEBUNCI-UHFFFAOYSA-N -2 0 398.440 3.358 20 30 GGEDRL CCSc1nnc(SC=C([O-])C(C(=O)[O-])c2nc3ccccc3[nH]2)s1 ZINC001597280295 987352577 /nfs/dbraw/zinc/35/25/77/987352577.db2.gz YWQYLUAEBKKEFR-UHFFFAOYSA-N -2 0 394.503 3.145 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)Nc2cccc(C(=O)[O-])c2OC(C)C)cc1C#N ZINC001599804058 988224837 /nfs/dbraw/zinc/22/48/37/988224837.db2.gz DIRKXOCORUWWJO-UHFFFAOYSA-N -2 0 387.417 3.118 20 30 GGEDRL CC(C)(C)c1ccnc(SC=C([O-])C(C(=O)[O-])c2nc3ccccc3[nH]2)n1 ZINC001590515324 990124095 /nfs/dbraw/zinc/12/40/95/990124095.db2.gz FBGWYCUKWSNIFI-UHFFFAOYSA-N -2 0 384.461 3.269 20 30 GGEDRL COc1cc(C#N)ccc1[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1C ZINC000392904848 565566620 /nfs/dbraw/zinc/56/66/20/565566620.db2.gz SWNMQAZGFHWRNF-UHFFFAOYSA-N -2 0 380.809 3.028 20 30 GGEDRL N#Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)cc1C(F)(F)F ZINC000325034852 565620590 /nfs/dbraw/zinc/62/05/90/565620590.db2.gz IOMZLHCFGQRYMZ-UHFFFAOYSA-N -2 0 376.337 3.138 20 30 GGEDRL CC(C)(C(=O)[O-])c1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)cc1 ZINC000177990740 565887697 /nfs/dbraw/zinc/88/76/97/565887697.db2.gz IYRBFZBQRPUJKM-UHFFFAOYSA-N -2 0 378.837 3.375 20 30 GGEDRL CC(C)(C(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)cc1 ZINC000183065644 566237179 /nfs/dbraw/zinc/23/71/79/566237179.db2.gz YOVZGWIDKBYLHN-UHFFFAOYSA-N -2 0 378.837 3.375 20 30 GGEDRL Cc1ccc([N-]S(=O)(=O)c2ccccc2C#N)c(SCCC(=O)[O-])c1 ZINC000484503789 566432575 /nfs/dbraw/zinc/43/25/75/566432575.db2.gz MTBMZSRIGMSLGI-UHFFFAOYSA-N -2 0 376.459 3.234 20 30 GGEDRL COc1cc(S(=O)(=O)[N-]c2cc(C#N)ccc2C)c(Cl)cc1C(=O)[O-] ZINC000485262346 566486668 /nfs/dbraw/zinc/48/66/68/566486668.db2.gz BIIXMMLKKLEUTG-UHFFFAOYSA-N -2 0 380.809 3.028 20 30 GGEDRL Cc1c(C#N)cccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1Br ZINC000431187369 567065172 /nfs/dbraw/zinc/06/51/72/567065172.db2.gz OMGVEWGVIGYNOP-UHFFFAOYSA-N -2 0 395.234 3.128 20 30 GGEDRL Cc1ccc([N-]S(=O)(=O)c2ccc(C#N)s2)c(SCCC(=O)[O-])c1 ZINC000435483801 567372737 /nfs/dbraw/zinc/37/27/37/567372737.db2.gz MXJNMGPFRUNEJJ-UHFFFAOYSA-N -2 0 382.488 3.296 20 30 GGEDRL N#Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2OC(F)(F)F)s1 ZINC000435487914 567373055 /nfs/dbraw/zinc/37/30/55/567373055.db2.gz WTTFKEWVHLJNBE-UHFFFAOYSA-N -2 0 392.336 3.017 20 30 GGEDRL N#Cc1ccc(S(=O)(=O)[N-]c2ccc3c(C(=O)[O-])c[nH]c3c2)c(Cl)c1 ZINC000502812322 567453168 /nfs/dbraw/zinc/45/31/68/567453168.db2.gz FQHMVYNVBWZFJX-UHFFFAOYSA-N -2 0 375.793 3.192 20 30 GGEDRL CC(C)(C#N)CCS(=O)(=O)[N-]c1cc(Br)cc(Cl)c1[O-] ZINC000574404103 567777128 /nfs/dbraw/zinc/77/71/28/567777128.db2.gz KJIXIMJXENWKFU-UHFFFAOYSA-N -2 0 381.679 3.490 20 30 GGEDRL N#C[C@@H](C(=O)c1cccc(C(=O)[O-])c1)c1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000821320724 598148478 /nfs/dbraw/zinc/14/84/78/598148478.db2.gz UPZVDGMIDKKWHH-ZDUSSCGKSA-N -2 0 393.424 3.464 20 30 GGEDRL O=C([O-])COc1ccc(C(=O)/C=C/c2ccc(OC(F)(F)C(=O)[O-])cc2)cc1 ZINC000739818887 599705582 /nfs/dbraw/zinc/70/55/82/599705582.db2.gz GXISOXFGXZXZNA-XCVCLJGOSA-N -2 0 392.310 3.102 20 30 GGEDRL C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])s1 ZINC000736202361 599838383 /nfs/dbraw/zinc/83/83/83/599838383.db2.gz MTPZYDIPTBMBGP-JTQLQIEISA-N -2 0 382.488 3.499 20 30 GGEDRL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(CCC(=O)[O-])cc2)c(C(F)(F)F)c1 ZINC000738435535 599853100 /nfs/dbraw/zinc/85/31/00/599853100.db2.gz ZNCDYXFEBIUDRL-UHFFFAOYSA-N -2 0 398.362 3.395 20 30 GGEDRL C#Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Br)c1 ZINC000135336136 599923775 /nfs/dbraw/zinc/92/37/75/599923775.db2.gz NZQCHVLEJVMCSF-UHFFFAOYSA-N -2 0 398.209 3.069 20 30 GGEDRL COc1ccc(C#N)cc1[N-]S(=O)(=O)c1c2ccccc2sc1C(=O)[O-] ZINC000737919754 600053075 /nfs/dbraw/zinc/05/30/75/600053075.db2.gz DSVSNJXNVWDZMG-UHFFFAOYSA-N -2 0 388.426 3.281 20 30 GGEDRL C=C(C)COc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2[N+](=O)[O-])c1 ZINC000736094733 600099138 /nfs/dbraw/zinc/09/91/38/600099138.db2.gz UKZWISYLMPBEGU-UHFFFAOYSA-N -2 0 392.389 3.049 20 30 GGEDRL N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]c1ccc(F)cc1C(=O)[O-] ZINC000523123173 600394847 /nfs/dbraw/zinc/39/48/47/600394847.db2.gz UBTUBNLTPANRTC-UHFFFAOYSA-N -2 0 388.298 3.215 20 30 GGEDRL O=C([O-])c1csc(S(=O)(=O)[N-]c2cccc(C#Cc3ccccn3)c2)c1 ZINC000740272453 600424719 /nfs/dbraw/zinc/42/47/19/600424719.db2.gz UUBFIZHEOPUHGK-UHFFFAOYSA-N -2 0 384.438 3.042 20 30 GGEDRL CC(C)Oc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(/C=C/C(=O)[O-])cc1 ZINC000827037880 601325985 /nfs/dbraw/zinc/32/59/85/601325985.db2.gz CQRKANYLFJBKSM-UXBLZVDNSA-N -2 0 386.429 3.244 20 30 GGEDRL Cc1cc([N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)sc1C(=O)[O-] ZINC000832899825 601332483 /nfs/dbraw/zinc/33/24/83/601332483.db2.gz RJPXRVUXAXGOBG-UHFFFAOYSA-N -2 0 390.364 3.446 20 30 GGEDRL Cc1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)cc1C(=O)[O-] ZINC000484803614 601334331 /nfs/dbraw/zinc/33/43/31/601334331.db2.gz AYUXIMALLZEUJW-UHFFFAOYSA-N -2 0 384.335 3.385 20 30 GGEDRL C=C(C)COc1cccc([N-]S(=O)(=O)c2ccc(Cl)nc2C(=O)[O-])c1 ZINC000825647851 601839713 /nfs/dbraw/zinc/83/97/13/601839713.db2.gz WDIGGWQRWVTNBW-UHFFFAOYSA-N -2 0 382.825 3.189 20 30 GGEDRL N#CC(C(=O)NC1CCCC1)=C([O-])c1cc(NC(=O)[O-])cc(C(F)(F)F)c1 ZINC000833062673 602033255 /nfs/dbraw/zinc/03/32/55/602033255.db2.gz DHTQIWZWVBXRGO-ZDUSSCGKSA-N -2 0 383.326 3.177 20 30 GGEDRL C[C@@H](Oc1ccc(/C=C(/C(=O)C(=O)[O-])c2ccc3ccccc3n2)cc1)C(=O)[O-] ZINC000827884511 602106059 /nfs/dbraw/zinc/10/60/59/602106059.db2.gz NVXDVBKPCFFNFT-LVLBFHFTSA-N -2 0 391.379 3.281 20 30 GGEDRL COc1ccc(C(=O)/C=C/c2ccc(O[C@@H](C)C(=O)[O-])cc2)cc1CC(=O)[O-] ZINC000794695989 602107933 /nfs/dbraw/zinc/10/79/33/602107933.db2.gz BUUPJYIDQQQFIE-NEXMIYJRSA-N -2 0 384.384 3.070 20 30 GGEDRL Cc1c(C#N)cccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Br ZINC000179029152 604398787 /nfs/dbraw/zinc/39/87/87/604398787.db2.gz FNJFNVKFLJIYRZ-UHFFFAOYSA-N -2 0 395.234 3.128 20 30 GGEDRL CC(C)Oc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1C#N ZINC000771906440 605009864 /nfs/dbraw/zinc/00/98/64/605009864.db2.gz YGQFRSVUBSYSBA-UHFFFAOYSA-N -2 0 394.836 3.498 20 30 GGEDRL C[C@@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000779844343 605596738 /nfs/dbraw/zinc/59/67/38/605596738.db2.gz HDUFOEOLMGMPMP-JTQLQIEISA-N -2 0 380.809 3.130 20 30 GGEDRL C[C@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1C(=O)[O-] ZINC000833402489 605597983 /nfs/dbraw/zinc/59/79/83/605597983.db2.gz NULVNXKLOOQXTP-SNVBAGLBSA-N -2 0 380.809 3.130 20 30 GGEDRL C[C@@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1 ZINC000833402046 605598205 /nfs/dbraw/zinc/59/82/05/605598205.db2.gz AASAVDIRGSUGMX-JTQLQIEISA-N -2 0 380.809 3.130 20 30 GGEDRL C[C@@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1Cl ZINC000779849654 605598493 /nfs/dbraw/zinc/59/84/93/605598493.db2.gz YJQLSZVRQPJHOR-JTQLQIEISA-N -2 0 380.809 3.130 20 30 GGEDRL CC(C)c1nc(-c2nnn[n-]2)c(N=NCc2cc(Cl)c([O-])cc2Cl)o1 ZINC000824353009 607964696 /nfs/dbraw/zinc/96/46/96/607964696.db2.gz TWYVJHLGFZFASJ-UHFFFAOYSA-N -2 0 382.211 3.437 20 30 GGEDRL C=CCn1c(=O)c2ccc(C(=O)Nc3cc(C#N)ccc3[O-])cc2[n-]c1=S ZINC000176816938 1428479562 /nfs/dbraw/zinc/47/95/62/1428479562.db2.gz VWUCUXDSDJTIFN-UHFFFAOYSA-N -2 0 378.413 3.075 20 30 GGEDRL CCC(N=Nc1oc(C(C)(C)C)nc1-c1nn[n-]n1)c1ccc(C(=O)[O-])cc1 ZINC000820832526 1423775590 /nfs/dbraw/zinc/77/55/90/1423775590.db2.gz KUGIABVJKNICBI-UHFFFAOYSA-N -2 0 383.412 3.077 20 30 GGEDRL O=C([O-])CCCOc1ccc(C(=O)C=Cc2cc(-c3nn[n-]n3)cs2)cc1 ZINC000823387311 1424095454 /nfs/dbraw/zinc/09/54/54/1424095454.db2.gz IEGXDHRCCDMSIV-FPLPWBNLSA-N -2 0 384.417 3.068 20 30 GGEDRL S=c1[n-]nc(-c2ccccc2Cl)n1N=Cc1ccc(-c2nn[n-]n2)s1 ZINC000823737641 1441987658 /nfs/dbraw/zinc/98/76/58/1441987658.db2.gz GVIGTRSHHFSAGF-UHFFFAOYSA-N -2 0 388.869 3.011 20 30 GGEDRL O=C([O-])CCCOc1ccc(C(=O)C=Cc2ccc(F)c(-c3nn[n-]n3)c2)cc1 ZINC000826461551 1446496174 /nfs/dbraw/zinc/49/61/74/1446496174.db2.gz ZGZSUJJEFRWSGB-ONNFQVAWSA-N -2 0 396.378 3.146 20 30 GGEDRL Cc1cc(C(=O)Nc2cc(C#N)ccc2[O-])c(C)n1-c1ccc(-c2nn[n-]n2)cc1 ZINC000822177340 1449335126 /nfs/dbraw/zinc/33/51/26/1449335126.db2.gz XMWFTUISRQCZAD-UHFFFAOYSA-N -2 0 399.414 3.104 20 30 GGEDRL Cc1ccc(C(=O)C=Cc2cn(C)nc2-c2ccc(-c3nn[n-]n3)cc2)c([O-])c1 ZINC000826281198 1449886239 /nfs/dbraw/zinc/88/62/39/1449886239.db2.gz IGBBMZNMOOIDPN-NTMALXAHSA-N -2 0 386.415 3.177 20 30 GGEDRL O=C(C=Cc1ccc(-c2nn[n-]n2)s1)c1cc(Br)cc(F)c1[O-] ZINC000826400180 1450055457 /nfs/dbraw/zinc/05/54/57/1450055457.db2.gz RJRFHIQKSQPFEX-HNQUOIGGSA-N -2 0 395.213 3.432 20 30 GGEDRL N#CC(=C([O-])c1cnc(C(=O)[O-])cn1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC001594600796 956126456 /nfs/dbraw/zinc/12/64/56/956126456.db2.gz DUMXDTYBYAFVST-NSHDSACASA-N -2 0 384.804 3.442 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)N2C[C@H](CCC(=O)[O-])Cc3ccccc32)cc1C#N ZINC001594188661 959143728 /nfs/dbraw/zinc/14/37/28/959143728.db2.gz CWMMLEXFLSPYDK-GFCCVEGCSA-N -2 0 397.456 3.065 20 30 GGEDRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(OC(C)(C)C)c(C#N)c1 ZINC000451083098 974150339 /nfs/dbraw/zinc/15/03/39/974150339.db2.gz HJKXCSBWDCQUQQ-UHFFFAOYSA-N -2 0 378.406 3.136 20 30 GGEDRL Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(C#N)ccc1OC(C)C ZINC000509603863 974283672 /nfs/dbraw/zinc/28/36/72/974283672.db2.gz RZPMWNRYIGZIEW-UHFFFAOYSA-N -2 0 392.408 3.292 20 30 GGEDRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Oc2ccc(C#N)cc2)nc1 ZINC000610421032 975017082 /nfs/dbraw/zinc/01/70/82/975017082.db2.gz DYGUIRLXKWCXSU-UHFFFAOYSA-N -2 0 399.384 3.146 20 30 GGEDRL C[C@H](NC(=O)C(C#N)=C([O-])c1cc(C(=O)[O-])co1)c1ccc(Cl)cc1Cl ZINC001592991673 980191866 /nfs/dbraw/zinc/19/18/66/980191866.db2.gz XHGDPZXVSYHUNI-UFBFGSQYSA-N -2 0 395.198 3.484 20 30 GGEDRL CCCCCCCCC(=O)[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1F ZINC001595705336 982284830 /nfs/dbraw/zinc/28/48/30/982284830.db2.gz WLULJCRXNMPDFQ-UHFFFAOYSA-N -2 0 377.409 3.219 20 30 GGEDRL O=C([O-])COc1ccc(Br)cc1C=NNc1ccccc1C(=O)[O-] ZINC000915955694 982670390 /nfs/dbraw/zinc/67/03/90/982670390.db2.gz INKSHOUZALKGME-UHFFFAOYSA-N -2 0 393.193 3.057 20 30 GGEDRL CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1CC ZINC001595936605 983077087 /nfs/dbraw/zinc/07/70/87/983077087.db2.gz IMEMHBYPMNMMBD-UHFFFAOYSA-N -2 0 377.422 3.035 20 30 GGEDRL C#CCOc1ccccc1[N-]S(=O)(=O)c1sc(C(=O)[O-])c(Cl)c1C ZINC001588505220 983550187 /nfs/dbraw/zinc/55/01/87/983550187.db2.gz YZWKDSHJXKDBEC-UHFFFAOYSA-N -2 0 385.850 3.221 20 30 GGEDRL C=CCOC[C@H](NC(=O)c1cc(-c2ccccc2)cc(Cl)c1[O-])C(=O)[O-] ZINC001588859427 984405648 /nfs/dbraw/zinc/40/56/48/984405648.db2.gz LFXHFPHCCCQVRG-INIZCTEOSA-N -2 0 375.808 3.098 20 30 GGEDRL Cc1[nH]c2ccccc2c1C(=O)C(C#N)=C([O-])c1ccc(OCC(=O)[O-])cc1 ZINC001599966059 985907027 /nfs/dbraw/zinc/90/70/27/985907027.db2.gz DWHVJPXAQNQQFS-INIZCTEOSA-N -2 0 376.368 3.145 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)Nc2cccc(SCCC(=O)[O-])c2)cc1C#N ZINC001599804028 988225012 /nfs/dbraw/zinc/22/50/12/988225012.db2.gz BYLAAGQMNZSHDD-UHFFFAOYSA-N -2 0 389.458 3.200 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)Nc2cc(F)c(Cl)c(C(=O)[O-])c2)cc1C#N ZINC001599805075 988242116 /nfs/dbraw/zinc/24/21/16/988242116.db2.gz SBTBWWVDCFDLBL-UHFFFAOYSA-N -2 0 381.772 3.124 20 30 GGEDRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1S[C@H](C)CC#N ZINC000266800723 565091328 /nfs/dbraw/zinc/09/13/28/565091328.db2.gz RUCCCJGCQOINKS-SNVBAGLBSA-N -2 0 380.447 3.481 20 30 GGEDRL C[C@@H](Cc1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)cc1)C(=O)[O-] ZINC000187046618 565305063 /nfs/dbraw/zinc/30/50/63/565305063.db2.gz XBPCSWPKNVSMRP-NSHDSACASA-N -2 0 378.837 3.276 20 30 GGEDRL CC(C)(C)Oc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)cc1C#N ZINC000451082064 566750586 /nfs/dbraw/zinc/75/05/86/566750586.db2.gz FYLNKPUYARNMAQ-UHFFFAOYSA-N -2 0 380.447 3.296 20 30 GGEDRL CC(C)(C)c1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cnc(C#N)c(Cl)c1 ZINC000451089152 566753427 /nfs/dbraw/zinc/75/34/27/566753427.db2.gz DDLQFDTWBSTKIP-UHFFFAOYSA-N -2 0 399.881 3.465 20 30 GGEDRL C=CCCCS(=O)(=O)[N-]c1ccccc1S(=O)(=O)[N-]c1ccccc1 ZINC000427774976 566795622 /nfs/dbraw/zinc/79/56/22/566795622.db2.gz SAXIUBDQAAVTFA-UHFFFAOYSA-N -2 0 380.491 3.195 20 30 GGEDRL COc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(Cl)c(C)c(C(=O)[O-])c1 ZINC000479248728 567519009 /nfs/dbraw/zinc/51/90/09/567519009.db2.gz GGXLUHKXBMRFDZ-UHFFFAOYSA-N -2 0 380.809 3.028 20 30 GGEDRL Cc1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)c(SCCC(=O)[O-])c1 ZINC000460444258 567689436 /nfs/dbraw/zinc/68/94/36/567689436.db2.gz DAKNMNFHRLJUQU-UHFFFAOYSA-N -2 0 376.459 3.234 20 30 GGEDRL N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2CC(=O)[O-])c(C(F)(F)F)c1 ZINC000819106287 597315529 /nfs/dbraw/zinc/31/55/29/597315529.db2.gz KMXXSAIMLGOYNW-UHFFFAOYSA-N -2 0 384.335 3.005 20 30 GGEDRL N#C[C@H](c1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])o2)cc1 ZINC000739075992 599737713 /nfs/dbraw/zinc/73/77/13/599737713.db2.gz XCZICVGCGWTHGQ-MRXNPFEDSA-N -2 0 382.397 3.434 20 30 GGEDRL N#Cc1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])o3)cc2)cc1 ZINC000739130544 599739132 /nfs/dbraw/zinc/73/91/32/599739132.db2.gz UNKHOYOHUMARPB-UHFFFAOYSA-N -2 0 384.369 3.443 20 30 GGEDRL C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(C(=O)[O-])c(C)c3)cc2[n-]c1=S ZINC000736118148 599753091 /nfs/dbraw/zinc/75/30/91/599753091.db2.gz QRKTVVPQDKLCET-UHFFFAOYSA-N -2 0 395.440 3.130 20 30 GGEDRL O=C([O-])CSCC/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000739858371 599884303 /nfs/dbraw/zinc/88/43/03/599884303.db2.gz WOSUZJCGHJWRTO-LHHJGKSTSA-N -2 0 397.088 3.154 20 30 GGEDRL C#CCOc1ccc([N-]S(=O)(=O)c2c3ccccc3sc2C(=O)[O-])cc1 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CSc1[n-]c(=O)c(C(=O)Nc2nc(C(C)(C)C)c(C(=O)[O-])s2)cc1C#N ZINC000832770718 601443634 /nfs/dbraw/zinc/44/36/34/601443634.db2.gz CFZXJCHDVYKQGJ-UHFFFAOYSA-N -2 0 392.462 3.085 20 30 GGEDRL N#CC(C(=O)NC1CCCC1)=C([O-])c1cc(NC(=O)[O-])cc(C(F)(F)F)c1 ZINC000833062662 602033343 /nfs/dbraw/zinc/03/33/43/602033343.db2.gz DHTQIWZWVBXRGO-CYBMUJFWSA-N -2 0 383.326 3.177 20 30 GGEDRL N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]c1cc(C(=O)[O-])cs1 ZINC000833068677 602116455 /nfs/dbraw/zinc/11/64/55/602116455.db2.gz JQKGQPSWVURQSY-UHFFFAOYSA-N -2 0 376.337 3.138 20 30 GGEDRL N#Cc1c(Cl)cccc1S(=O)(=O)[N-]c1nc(C2CC2)c(C(=O)[O-])s1 ZINC000833761362 604760537 /nfs/dbraw/zinc/76/05/37/604760537.db2.gz XBSIRUCSCMBWEQ-UHFFFAOYSA-N -2 0 383.838 3.045 20 30 GGEDRL Cc1c(C(=O)[O-])csc1[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F ZINC000833741198 605126450 /nfs/dbraw/zinc/12/64/50/605126450.db2.gz BLIISWPBBZMBIC-UHFFFAOYSA-N -2 0 390.364 3.446 20 30 GGEDRL COc1ccc2[nH]c(SC=C([O-])C(C(=O)[O-])c3nc4ccccc4[nH]3)nc2c1 ZINC000833734908 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380.809 3.028 20 30 GGEDRL C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000609378972 566762012 /nfs/dbraw/zinc/76/20/12/566762012.db2.gz LDQJZAGTMZARGL-JTQLQIEISA-N -2 0 382.488 3.499 20 30 GGEDRL CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1C ZINC000610253457 566818921 /nfs/dbraw/zinc/81/89/21/566818921.db2.gz DTABVZFEQFHRKJ-UHFFFAOYSA-N -2 0 379.463 3.249 20 30 GGEDRL C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1csc(C(=O)[O-])c1 ZINC000517433898 566827527 /nfs/dbraw/zinc/82/75/27/566827527.db2.gz IQFULXCMWBMDBZ-SNVBAGLBSA-N -2 0 382.488 3.499 20 30 GGEDRL COc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1C ZINC000479468140 567537088 /nfs/dbraw/zinc/53/70/88/567537088.db2.gz MRVUHWPCFBBYIO-UHFFFAOYSA-N -2 0 380.809 3.028 20 30 GGEDRL CSc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1cc(C#N)ccc1Cl ZINC000479521062 567542578 /nfs/dbraw/zinc/54/25/78/567542578.db2.gz ZEOJMYQFJJMEOE-UHFFFAOYSA-N -2 0 382.850 3.433 20 30 GGEDRL Cc1cccc(S(=O)(=O)[N-]c2ccc(S[C@H](C)C(=O)[O-])cc2)c1C#N ZINC000504665718 567542692 /nfs/dbraw/zinc/54/26/92/567542692.db2.gz KLRJIROQTFBJBC-GFCCVEGCSA-N -2 0 376.459 3.233 20 30 GGEDRL Cc1cccc(S(=O)(=O)[N-]c2ccc(S[C@@H](C)C(=O)[O-])cc2)c1C#N ZINC000504665719 567543435 /nfs/dbraw/zinc/54/34/35/567543435.db2.gz KLRJIROQTFBJBC-LBPRGKRZSA-N -2 0 376.459 3.233 20 30 GGEDRL CCOc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])c(Cl)c1 ZINC000438812774 567547251 /nfs/dbraw/zinc/54/72/51/567547251.db2.gz QBHQVDBTHPTNGG-UHFFFAOYSA-N -2 0 380.809 3.109 20 30 GGEDRL N#Cc1ccc(S(=O)(=O)[N-]c2cccc(CC(=O)[O-])c2)c(C(F)(F)F)c1 ZINC000484495877 597206370 /nfs/dbraw/zinc/20/63/70/597206370.db2.gz GXRYHCJGJGGWJY-UHFFFAOYSA-N -2 0 384.335 3.005 20 30 GGEDRL Cc1cccc(S(=O)(=O)[N-]c2ccccc2SCCC#N)c1C(=O)[O-] ZINC000738744450 599839513 /nfs/dbraw/zinc/83/95/13/599839513.db2.gz LSUKOXUXZASPAU-UHFFFAOYSA-N -2 0 376.459 3.500 20 30 GGEDRL Cc1cc(C(=O)[O-])ccc1S(=O)(=O)[N-]c1nc(-c2ccc(C#N)cc2)cs1 ZINC000738347424 600051714 /nfs/dbraw/zinc/05/17/14/600051714.db2.gz LMNDDESJFHIKIS-UHFFFAOYSA-N -2 0 399.453 3.489 20 30 GGEDRL N#Cc1ccc(-c2csc([N-]S(=O)(=O)c3cc(C(=O)[O-])cs3)n2)cc1 ZINC000739102371 600052599 /nfs/dbraw/zinc/05/25/99/600052599.db2.gz WAWBXJQKXLROPE-UHFFFAOYSA-N -2 0 391.455 3.242 20 30 GGEDRL C#CCOc1cccc([N-]S(=O)(=O)c2c3ccccc3sc2C(=O)[O-])c1 ZINC000736088681 600052729 /nfs/dbraw/zinc/05/27/29/600052729.db2.gz ALKZWRUWBYCEBX-UHFFFAOYSA-N -2 0 387.438 3.412 20 30 GGEDRL N#CCOc1cccc([N-]S(=O)(=O)c2c3ccccc3sc2C(=O)[O-])c1 ZINC000739086949 600053346 /nfs/dbraw/zinc/05/33/46/600053346.db2.gz DWNGURWVFLQPGU-UHFFFAOYSA-N -2 0 388.426 3.303 20 30 GGEDRL N#Cc1ccc(S(=O)(=O)[N-]c2nc(-c3ccccc3)c(CC(=O)[O-])s2)cc1 ZINC000739132332 600056164 /nfs/dbraw/zinc/05/61/64/600056164.db2.gz JZPRCGHFPBYYMW-UHFFFAOYSA-N -2 0 399.453 3.110 20 30 GGEDRL C=C(C)COc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2F)c1 ZINC000736094554 600234965 /nfs/dbraw/zinc/23/49/65/600234965.db2.gz LRTBLXSBZFJWTM-UHFFFAOYSA-N -2 0 383.372 3.419 20 30 GGEDRL Cc1cc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)ccc1C(=O)[O-] ZINC000154424566 600394796 /nfs/dbraw/zinc/39/47/96/600394796.db2.gz TUXFFKFTECDZEV-UHFFFAOYSA-N -2 0 384.335 3.385 20 30 GGEDRL N#Cc1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2C(=O)[O-])c(F)c1 ZINC000548538693 600543199 /nfs/dbraw/zinc/54/31/99/600543199.db2.gz JAFUYKXPGSUOJE-UHFFFAOYSA-N -2 0 388.298 3.215 20 30 GGEDRL N#Cc1ccc(S(=O)(=O)[N-]c2cccc(CSCCC(=O)[O-])c2)c(F)c1 ZINC000739132444 600545566 /nfs/dbraw/zinc/54/55/66/600545566.db2.gz QWJONHKMQIMFFB-UHFFFAOYSA-N -2 0 394.449 3.206 20 30 GGEDRL Cn1cc(S(=O)(=O)[N-]c2cccc(Oc3ccc(C#N)cc3)c2)cc1C(=O)[O-] ZINC000520626364 600814605 /nfs/dbraw/zinc/81/46/05/600814605.db2.gz KCOFCUVYMCKAKY-UHFFFAOYSA-N -2 0 397.412 3.188 20 30 GGEDRL CCOc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1 ZINC000737195297 600890613 /nfs/dbraw/zinc/89/06/13/600890613.db2.gz YAONXPPRLYGRPD-UHFFFAOYSA-N -2 0 380.809 3.109 20 30 GGEDRL CC(C)Oc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1 ZINC000736486061 600890706 /nfs/dbraw/zinc/89/07/06/600890706.db2.gz LMEDIGNTVRQEKQ-UHFFFAOYSA-N -2 0 394.836 3.498 20 30 GGEDRL Cc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)cc1C(=O)[O-] ZINC000484805837 601334487 /nfs/dbraw/zinc/33/44/87/601334487.db2.gz VADRJYIVNIBTAD-UHFFFAOYSA-N -2 0 384.335 3.385 20 30 GGEDRL N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]c1cccc(CC(=O)[O-])c1 ZINC000174739099 601987601 /nfs/dbraw/zinc/98/76/01/601987601.db2.gz ZRTWFPZKQLCASP-UHFFFAOYSA-N -2 0 384.335 3.005 20 30 GGEDRL C[C@@H](Oc1cccc(C(=O)/C=C\c2ccc(O[C@@H](C)C(=O)[O-])cc2)c1)C(=O)[O-] ZINC000794709276 602111167 /nfs/dbraw/zinc/11/11/67/602111167.db2.gz YDHSLLDMDSLRRR-OQXBOSRRSA-N -2 0 384.384 3.287 20 30 GGEDRL CC(C)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)c(C(=O)[O-])c1 ZINC000827125182 602112596 /nfs/dbraw/zinc/11/25/96/602112596.db2.gz YWMZEINHIWESMD-UHFFFAOYSA-N -2 0 389.389 3.089 20 30 GGEDRL N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])c(F)c1 ZINC000533624580 602321150 /nfs/dbraw/zinc/32/11/50/602321150.db2.gz ATWYGBSQFDQEGM-UHFFFAOYSA-N -2 0 388.298 3.215 20 30 GGEDRL C=C(C)COc1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])c1 ZINC000833369673 605325406 /nfs/dbraw/zinc/32/54/06/605325406.db2.gz AQODQQUBXHIKNU-UHFFFAOYSA-N -2 0 392.389 3.049 20 30 GGEDRL C[C@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1C(=O)[O-] ZINC000833402626 605598265 /nfs/dbraw/zinc/59/82/65/605598265.db2.gz RKSMJQAZGUJFCA-SNVBAGLBSA-N -2 0 380.809 3.130 20 30 GGEDRL C[C@@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1cccc2c1ccnc2C(=O)[O-] ZINC000833402678 605598301 /nfs/dbraw/zinc/59/83/01/605598301.db2.gz SEWKEOKGQDUTLS-LBPRGKRZSA-N -2 0 397.412 3.025 20 30 GGEDRL C[C@@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1C(=O)[O-] ZINC000833402625 605598402 /nfs/dbraw/zinc/59/84/02/605598402.db2.gz RKSMJQAZGUJFCA-JTQLQIEISA-N -2 0 380.809 3.130 20 30 GGEDRL C[C@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000779847862 605598466 /nfs/dbraw/zinc/59/84/66/605598466.db2.gz GUEIWCFAQJUZKU-SNVBAGLBSA-N -2 0 380.809 3.130 20 30 GGEDRL CCCCCCCCc1nnc([N-]C(=O)c2ccc(-c3nn[n-]n3)cn2)s1 ZINC000736449224 1426937495 /nfs/dbraw/zinc/93/74/95/1426937495.db2.gz RKTONZHIWYXIJS-UHFFFAOYSA-N -2 0 386.485 3.269 20 30 GGEDRL C#CCCCCC(=O)[N-]c1nnc(SCc2ccc(-c3nnn[n-]3)cc2)s1 ZINC000823838831 1428853228 /nfs/dbraw/zinc/85/32/28/1428853228.db2.gz VKVJDJNPZGKPQG-UHFFFAOYSA-N -2 0 399.505 3.143 20 30 GGEDRL CC1(C)CCC(C)(C)c2cc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)ccc21 ZINC000736211208 1428972202 /nfs/dbraw/zinc/97/22/02/1428972202.db2.gz MOUJYWHPCMRFKD-UHFFFAOYSA-N -2 0 390.451 3.063 20 30 GGEDRL CC(=NNc1ccc(-c2nn[n-]n2)c(C(F)(F)F)c1)c1ccc(C(=O)[O-])cc1 ZINC000735451079 1429507140 /nfs/dbraw/zinc/50/71/40/1429507140.db2.gz OHDJRSSLDVUHLE-UHFFFAOYSA-N -2 0 390.325 3.420 20 30 GGEDRL O=C(C=Cc1ccc(O)c(Br)c1)c1ccc(-c2nn[n-]n2)c(F)c1 ZINC000826400582 1424342643 /nfs/dbraw/zinc/34/26/43/1424342643.db2.gz BWJITVSKOXZBQL-KTAJNNJTSA-N -2 0 389.184 3.370 20 30 GGEDRL O=C([O-])c1ccc(C=C2CCc3cc(-c4nn[n-]n4)ccc3C2=O)c(Cl)c1 ZINC000826461803 1426655303 /nfs/dbraw/zinc/65/53/03/1426655303.db2.gz HCBHITMKPQOOGI-XYOKQWHBSA-N -2 0 380.791 3.431 20 30 GGEDRL O=C(/C=C/c1cc(F)c([O-])c(F)c1)c1ccc([O-])c(CN2CCOCC2)c1 ZINC000175321920 1427676547 /nfs/dbraw/zinc/67/65/47/1427676547.db2.gz ACCNDSZIYKQMPJ-HNQUOIGGSA-N -2 0 375.371 3.104 20 30 GGEDRL [O-]c1cc(Cl)c(C=NNc2cc(-c3nn[n-]n3)cc(Cl)n2)cc1Cl ZINC000826510840 1441676975 /nfs/dbraw/zinc/67/69/75/1441676975.db2.gz NHUUSJOTZBYXGD-UHFFFAOYSA-N -2 0 384.614 3.374 20 30 GGEDRL C=CCN(Cc1cccc(-c2nn[n-]n2)c1)C(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000819745529 1443333550 /nfs/dbraw/zinc/33/35/50/1443333550.db2.gz HQUKTQOVMZPGPQ-UHFFFAOYSA-N -2 0 392.444 3.125 20 30 GGEDRL CCC(N=Nc1oc(C(C)C)nc1-c1nn[n-]n1)c1cc(C(=O)[O-])ccc1F ZINC000825027982 1443557082 /nfs/dbraw/zinc/55/70/82/1443557082.db2.gz BFAKAOWBYACMRC-UHFFFAOYSA-N -2 0 387.375 3.042 20 30 GGEDRL O=C(C=Cc1ccc(O)c(Br)c1)c1ccc(-c2nn[n-]n2)s1 ZINC000826400606 1446175657 /nfs/dbraw/zinc/17/56/57/1446175657.db2.gz CDHKMVQGUFGSBZ-DUXPYHPUSA-N -2 0 377.223 3.292 20 30 GGEDRL Cc1nc2scc(C3CC3)n2c1C=N[N-]c1oc(C(C)C)nc1-c1nn[n-]n1 ZINC000822467999 1450343448 /nfs/dbraw/zinc/34/34/48/1450343448.db2.gz VCDGDHXIDBDRMO-UHFFFAOYSA-N -2 0 397.468 3.319 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)Nc2sc3c(c2C(=O)[O-])CCCC3)cc1C#N ZINC001574256916 960535204 /nfs/dbraw/zinc/53/52/04/960535204.db2.gz FDJJQENIKURJNE-UHFFFAOYSA-N -2 0 389.458 3.272 20 30 GGEDRL N#Cc1cc(C(F)(F)F)ccc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 ZINC001186184240 960540527 /nfs/dbraw/zinc/54/05/27/960540527.db2.gz QERYJNJNNNIRHW-UHFFFAOYSA-N -2 0 388.298 3.215 20 30 GGEDRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Oc1ncccc1C#N ZINC000467771887 974191863 /nfs/dbraw/zinc/19/18/63/974191863.db2.gz SFSLHBBCYYHUTB-UHFFFAOYSA-N -2 0 399.384 3.146 20 30 GGEDRL O=C([O-])COc1ccc(C=NNc2ccccc2C(=O)[O-])cc1Br ZINC000743430654 978678830 /nfs/dbraw/zinc/67/88/30/978678830.db2.gz MYOWFPIFKBHVFT-UHFFFAOYSA-N -2 0 393.193 3.057 20 30 GGEDRL O=C([O-])c1ccoc1COc1ccc(CN=Nc2ccc(C(=O)[O-])cn2)cc1 ZINC000763368252 978721484 /nfs/dbraw/zinc/72/14/84/978721484.db2.gz KGZAWXSYDYEEHU-UHFFFAOYSA-N -2 0 381.344 3.096 20 30 GGEDRL C[C@@H](NC(=O)C(C#N)=C([O-])c1cc(C(=O)[O-])co1)c1ccc(Cl)cc1Cl ZINC001592991670 980191919 /nfs/dbraw/zinc/19/19/19/980191919.db2.gz XHGDPZXVSYHUNI-PELKAZGASA-N -2 0 395.198 3.484 20 30 GGEDRL C=CCCc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)OC)sc1C(=O)[O-] ZINC001588817413 984276022 /nfs/dbraw/zinc/27/60/22/984276022.db2.gz KFTQBPVOPSINHH-UHFFFAOYSA-N -2 0 395.458 3.152 20 30 GGEDRL C=CCn1c(=O)c2ccc(C(=O)Nc3cccc(C(=O)[O-])c3C)cc2[n-]c1=S ZINC001588905639 984537701 /nfs/dbraw/zinc/53/77/01/984537701.db2.gz ZSNKJCYWQNDMMJ-UHFFFAOYSA-N -2 0 395.440 3.130 20 30 GGEDRL C[C@@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001589336398 986221474 /nfs/dbraw/zinc/22/14/74/986221474.db2.gz ZODREHZFCQZFQP-VIFPVBQESA-N -2 0 398.799 3.269 20 30 GGEDRL CCOc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(Cl)ccc1C(=O)[O-] ZINC001597056130 986540524 /nfs/dbraw/zinc/54/05/24/986540524.db2.gz SSXREFXOXIKZGJ-UHFFFAOYSA-N -2 0 380.809 3.109 20 30 GGEDRL CNc1ccc(C#N)cc1[N-]S(=O)(=O)c1sc(C(=O)[O-])c(Cl)c1C ZINC001598678006 994879074 /nfs/dbraw/zinc/87/90/74/994879074.db2.gz LKPNCUFUBFMCEB-UHFFFAOYSA-N -2 0 385.854 3.122 20 30 GGEDRL COc1cc(/C=C/C(=O)c2cc(C(=O)[O-])cs2)ccc1OCCC(=O)[O-] ZINC001599400585 997208063 /nfs/dbraw/zinc/20/80/63/997208063.db2.gz QTSMGHHUYKSVSF-DUXPYHPUSA-N -2 0 376.386 3.205 20 30 GGEDRL COc1cc(C#N)ccc1[N-]S(=O)(=O)c1c2ccccc2sc1C(=O)[O-] ZINC001599347726 998039184 /nfs/dbraw/zinc/03/91/84/998039184.db2.gz JRUYWQRHQXKYIJ-UHFFFAOYSA-N -2 0 388.426 3.281 20 30 GGEDRL Cc1cc(Br)c(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccccc1C#N ZINC000323599879 565614136 /nfs/dbraw/zinc/61/41/36/565614136.db2.gz HJGNJJSRZBVZGK-UHFFFAOYSA-N -2 0 395.234 3.128 20 30 GGEDRL N#Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cc(C(F)(F)F)c2)s1 ZINC000326516570 565624759 /nfs/dbraw/zinc/62/47/59/565624759.db2.gz OAAYTTVZGQVYIA-UHFFFAOYSA-N -2 0 376.337 3.138 20 30 GGEDRL COc1ccc(Cl)c(C(=O)[O-])c1[N-]S(=O)(=O)c1ccc(C#N)cc1C ZINC000610123779 566807659 /nfs/dbraw/zinc/80/76/59/566807659.db2.gz BNIAPGVJKNRNNP-UHFFFAOYSA-N -2 0 380.809 3.028 20 30 GGEDRL C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1csc(C(=O)[O-])c1 ZINC000517433897 566826762 /nfs/dbraw/zinc/82/67/62/566826762.db2.gz IQFULXCMWBMDBZ-JTQLQIEISA-N -2 0 382.488 3.499 20 30 GGEDRL COc1cc(C#N)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(Cl)c1C ZINC000545294085 567035633 /nfs/dbraw/zinc/03/56/33/567035633.db2.gz TUGBFJTZWKIRCW-UHFFFAOYSA-N -2 0 380.809 3.028 20 30 GGEDRL CSc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000502497581 567438057 /nfs/dbraw/zinc/43/80/57/567438057.db2.gz YGMFMMFJAXONBK-UHFFFAOYSA-N -2 0 382.850 3.433 20 30 GGEDRL N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]c1ccccc1CC(=O)[O-] ZINC000819095995 597315649 /nfs/dbraw/zinc/31/56/49/597315649.db2.gz QEEKJUBPIFRJBU-UHFFFAOYSA-N -2 0 384.335 3.005 20 30 GGEDRL N#C[C@H](C(=O)c1cccc(C(=O)[O-])c1)c1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000821320723 598148530 /nfs/dbraw/zinc/14/85/30/598148530.db2.gz UPZVDGMIDKKWHH-CYBMUJFWSA-N -2 0 393.424 3.464 20 30 GGEDRL C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1ccccc1C(=O)[O-] ZINC000736203464 599838453 /nfs/dbraw/zinc/83/84/53/599838453.db2.gz TTWAMIRMHZJIAM-GFCCVEGCSA-N -2 0 376.459 3.437 20 30 GGEDRL Cc1c(C(=O)[O-])cccc1S(=O)(=O)[N-]c1nc(-c2ccc(C#N)cc2)cs1 ZINC000738277433 599967075 /nfs/dbraw/zinc/96/70/75/599967075.db2.gz YATHHBUJUDVYGE-UHFFFAOYSA-N -2 0 399.453 3.489 20 30 GGEDRL CCC1=C(C(=O)[O-])[C@H](c2cccc(C#N)c2)NC(=O)N1CCCCCC(=O)[O-] ZINC000736931568 599988065 /nfs/dbraw/zinc/98/80/65/599988065.db2.gz GJUJGKSORHLUNG-SFHVURJKSA-N -2 0 385.420 3.018 20 30 GGEDRL CCC1=C(C(=O)[O-])[C@@H](c2cccc(C#N)c2)NC(=O)N1CCCCCC(=O)[O-] ZINC000736931566 599988260 /nfs/dbraw/zinc/98/82/60/599988260.db2.gz GJUJGKSORHLUNG-GOSISDBHSA-N -2 0 385.420 3.018 20 30 GGEDRL N#CCCCOc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2F)c1 ZINC000739072055 600234204 /nfs/dbraw/zinc/23/42/04/600234204.db2.gz DWHOVRGCFZFQEV-UHFFFAOYSA-N -2 0 396.371 3.146 20 30 GGEDRL N#CCCSc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1F ZINC000739075846 600236964 /nfs/dbraw/zinc/23/69/64/600236964.db2.gz ONWMAKSOFZJJTO-UHFFFAOYSA-N -2 0 398.412 3.470 20 30 GGEDRL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(CNC(=O)[O-])cc2)c(C(F)(F)F)c1 ZINC000739129839 600303071 /nfs/dbraw/zinc/30/30/71/600303071.db2.gz HBAWQKKOWCQQPE-UHFFFAOYSA-N -2 0 399.350 3.145 20 30 GGEDRL Cc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N ZINC000547883407 600394816 /nfs/dbraw/zinc/39/48/16/600394816.db2.gz FAGUNBCBAXYFFO-UHFFFAOYSA-N -2 0 384.335 3.385 20 30 GGEDRL N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]c1ccc(CCC(=O)[O-])cc1 ZINC000739092747 600395274 /nfs/dbraw/zinc/39/52/74/600395274.db2.gz IVDVEBAMUJFHMR-UHFFFAOYSA-N -2 0 398.362 3.395 20 30 GGEDRL O=C([O-])[C@@H]1CCCCN1C(=O)c1cccc(N=Cc2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000739573973 600473229 /nfs/dbraw/zinc/47/32/29/600473229.db2.gz SERHATFWPGWWGL-KRWDZBQOSA-N -2 0 397.387 3.130 20 30 GGEDRL CC(C)c1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2[N+](=O)[O-])c(C(=O)[O-])c1 ZINC000736516009 600784078 /nfs/dbraw/zinc/78/40/78/600784078.db2.gz YTIHCVASTCVLHV-UHFFFAOYSA-N -2 0 389.389 3.089 20 30 GGEDRL N#Cc1ccc(S(=O)(=O)[N-]c2cc3ccccc3cc2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000739129743 600784708 /nfs/dbraw/zinc/78/47/08/600784708.db2.gz BKHGRMPFGZLEFQ-UHFFFAOYSA-N -2 0 397.368 3.119 20 30 GGEDRL Cc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(C#N)cc3)cs2)ccc1C(=O)[O-] ZINC000832904285 600975294 /nfs/dbraw/zinc/97/52/94/600975294.db2.gz DVZCFAIELPWBCC-UHFFFAOYSA-N -2 0 399.453 3.489 20 30 GGEDRL O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(C#Cc3ccccn3)c2)cs1 ZINC000833306030 600982016 /nfs/dbraw/zinc/98/20/16/600982016.db2.gz NAPWQJUUZZONMS-UHFFFAOYSA-N -2 0 384.438 3.042 20 30 GGEDRL CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000737030071 601117464 /nfs/dbraw/zinc/11/74/64/601117464.db2.gz PDYPWEDINQPLSZ-UHFFFAOYSA-N -2 0 377.397 3.018 20 30 GGEDRL CC(C)Oc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(/C=C\C(=O)[O-])cc1 ZINC000827037879 601326281 /nfs/dbraw/zinc/32/62/81/601326281.db2.gz CQRKANYLFJBKSM-POHAHGRESA-N -2 0 386.429 3.244 20 30 GGEDRL CCC1=C(C(=O)[O-])[C@H](c2cc(C#N)cs2)NC(=O)N1CCCCCC(=O)[O-] ZINC000829069348 601376428 /nfs/dbraw/zinc/37/64/28/601376428.db2.gz HAXAIAOYVJWONF-INIZCTEOSA-N -2 0 391.449 3.080 20 30 GGEDRL CC(C)Oc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000827038169 601828888 /nfs/dbraw/zinc/82/88/88/601828888.db2.gz IUSWIHADTCZQRN-UHFFFAOYSA-N -2 0 394.836 3.498 20 30 GGEDRL C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1csnc1C(=O)[O-] ZINC000827217326 601840689 /nfs/dbraw/zinc/84/06/89/601840689.db2.gz BVYOCOJYLCIHQB-SECBINFHSA-N -2 0 383.476 3.036 20 30 GGEDRL COc1ccc(C(=O)/C=C/c2ccc(O[C@H](C)C(=O)[O-])cc2)cc1CC(=O)[O-] ZINC000794695991 602108169 /nfs/dbraw/zinc/10/81/69/602108169.db2.gz BUUPJYIDQQQFIE-OMDQHUAHSA-N -2 0 384.384 3.070 20 30 GGEDRL Cc1c(C(=O)[O-])csc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N ZINC000833741396 605126467 /nfs/dbraw/zinc/12/64/67/605126467.db2.gz LJADTJKWTYJZAK-UHFFFAOYSA-N -2 0 390.364 3.446 20 30 GGEDRL C[C@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1cccc2c1ccnc2C(=O)[O-] ZINC000833402677 605598389 /nfs/dbraw/zinc/59/83/89/605598389.db2.gz SEWKEOKGQDUTLS-GFCCVEGCSA-N -2 0 397.412 3.025 20 30 GGEDRL C[C@@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000779847861 605598449 /nfs/dbraw/zinc/59/84/49/605598449.db2.gz GUEIWCFAQJUZKU-JTQLQIEISA-N -2 0 380.809 3.130 20 30 GGEDRL N#Cc1ccc([O-])c(NC(=O)c2cccc(Nc3ccc(-c4nn[n-]n4)cc3)c2)c1 ZINC000822833015 1428763802 /nfs/dbraw/zinc/76/38/02/1428763802.db2.gz MAXVGKVCZMIDNO-UHFFFAOYSA-N -2 0 397.398 3.440 20 30 GGEDRL Cc1cccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(C(F)(F)F)c2)c1C#N ZINC000137690702 1417392885 /nfs/dbraw/zinc/39/28/85/1417392885.db2.gz HMBOGWZAPCXHQR-UHFFFAOYSA-N -2 0 384.335 3.385 20 30 GGEDRL O=C(C=Cc1ccccc1-c1nn[n-]n1)c1cc(Br)cc(F)c1[O-] ZINC000826401969 1423635543 /nfs/dbraw/zinc/63/55/43/1423635543.db2.gz KECJETWNLUFYIC-WAYWQWQTSA-N -2 0 389.184 3.370 20 30 GGEDRL N#Cc1ccc([O-])c(NC(=O)c2cccc(Oc3ccc(-c4nn[n-]n4)cc3)c2)c1 ZINC000822833396 1425526067 /nfs/dbraw/zinc/52/60/67/1425526067.db2.gz PWWPCAOVSCAGSM-UHFFFAOYSA-N -2 0 398.382 3.489 20 30 GGEDRL O=C(C=Cc1ccc(-c2nn[n-]n2)cc1)c1cc(Br)cc(F)c1[O-] ZINC000826400369 1426734430 /nfs/dbraw/zinc/73/44/30/1426734430.db2.gz XMCSSMHMYKEQPF-UTCJRWHESA-N -2 0 389.184 3.370 20 30 GGEDRL O=C(C=Cc1cnc2ccc(-c3nn[n-]n3)cn12)c1ccc2ccccc2c1[O-] ZINC000822935910 1427193275 /nfs/dbraw/zinc/19/32/75/1427193275.db2.gz PTHHPHMSFBEACF-CLFYSBASSA-N -2 0 382.383 3.269 20 30 GGEDRL CCN1C/C(=C\c2cccc(C(=O)[O-])c2)C(=O)/C(=C/c2cccc(C(=O)[O-])c2)C1 ZINC000222323375 1433366321 /nfs/dbraw/zinc/36/63/21/1433366321.db2.gz RYFGRIJKUSQFDN-AYKLPDECSA-N -2 0 391.423 3.455 20 30 GGEDRL O=C(/C=C\c1cc(F)c([O-])c(F)c1)c1ccc([O-])c(CN2CCOCC2)c1 ZINC000255441458 1433883094 /nfs/dbraw/zinc/88/30/94/1433883094.db2.gz ACCNDSZIYKQMPJ-IWQZZHSRSA-N -2 0 375.371 3.104 20 30 GGEDRL CC(C)(C)c1ccc(CCCCC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1 ZINC000735651691 1446914522 /nfs/dbraw/zinc/91/45/22/1446914522.db2.gz VZUJNWCOSHMVOU-UHFFFAOYSA-N -2 0 392.467 3.110 20 30 GGEDRL O=C(C=Cc1cnc2ccc(-c3nn[n-]n3)cn12)c1ccc2ccccc2c1[O-] ZINC000822935911 1447027834 /nfs/dbraw/zinc/02/78/34/1447027834.db2.gz PTHHPHMSFBEACF-VQHVLOKHSA-N -2 0 382.383 3.269 20 30 GGEDRL CC(C)c1cccc(-c2ccc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)o2)c1 ZINC000824347730 1449067213 /nfs/dbraw/zinc/06/72/13/1449067213.db2.gz LSZSDDIMSIPFMK-UHFFFAOYSA-N -2 0 388.391 3.097 20 30 GGEDRL Cn1cc(C=CC(=O)c2cc(F)ccc2[O-])c(-c2ccc(-c3nn[n-]n3)cc2)n1 ZINC000826359726 1450159444 /nfs/dbraw/zinc/15/94/44/1450159444.db2.gz PCFXRROYTQWHSK-VURMDHGXSA-N -2 0 390.378 3.008 20 30 GGEDRL C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(C)c(C(=O)[O-])c3)cc2[n-]c1=S ZINC000825710903 978940752 /nfs/dbraw/zinc/94/07/52/978940752.db2.gz GRGYJAZERHSCKL-UHFFFAOYSA-N -2 0 395.440 3.130 20 30 GGEDRL O=C([O-])COc1ccc(Br)cc1C=NNc1cccc(C(=O)[O-])c1 ZINC000915935711 982670596 /nfs/dbraw/zinc/67/05/96/982670596.db2.gz GWTJYQLJDKIDTQ-UHFFFAOYSA-N -2 0 393.193 3.057 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)Nc2cc(Cl)c(F)c(C(=O)[O-])c2)cc1C#N ZINC001599804019 988225073 /nfs/dbraw/zinc/22/50/73/988225073.db2.gz BMDOJBRDXZRJOG-UHFFFAOYSA-N -2 0 381.772 3.124 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)N[C@H](C(=O)[O-])c2cccc3ccccc32)cc1C#N ZINC001599804960 988239196 /nfs/dbraw/zinc/23/91/96/988239196.db2.gz QPSJQMDDJLNCNU-INIZCTEOSA-N -2 0 393.424 3.090 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)N[C@@H](C(=O)[O-])c2cccc3ccccc32)cc1C#N ZINC001599804969 988239238 /nfs/dbraw/zinc/23/92/38/988239238.db2.gz QPSJQMDDJLNCNU-MRXNPFEDSA-N -2 0 393.424 3.090 20 30 GGEDRL COc1cc(C(C)=NNc2ccc(C(=O)[O-])c(Cl)c2)cc([N+](=O)[O-])c1[O-] ZINC001599386760 996959902 /nfs/dbraw/zinc/95/99/02/996959902.db2.gz AQDDOPTUMSXDDK-UHFFFAOYSA-N -2 0 379.756 3.497 20 30 GGEDRL COc1cc(C=NNc2ccc(C(=O)[O-])c(Cl)c2)ccc1OCCC(=O)[O-] ZINC001599399187 997184677 /nfs/dbraw/zinc/18/46/77/997184677.db2.gz FDYYXIZDIVBVPU-UHFFFAOYSA-N -2 0 392.795 3.346 20 30 GGEDRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1S[C@@H](C)CC#N ZINC000266800713 565091254 /nfs/dbraw/zinc/09/12/54/565091254.db2.gz RUCCCJGCQOINKS-JTQLQIEISA-N -2 0 380.447 3.481 20 30 GGEDRL N#Cc1ccc([N-]S(=O)(=O)c2csc(C(=O)[O-])c2)cc1C(F)(F)F ZINC000325146429 565620197 /nfs/dbraw/zinc/62/01/97/565620197.db2.gz IJRORXOQSPNZNC-UHFFFAOYSA-N -2 0 376.337 3.138 20 30 GGEDRL Cc1c(Br)cc([N-]S(=O)(=O)c2ccccc2C#N)cc1C(=O)[O-] ZINC000560010243 566584654 /nfs/dbraw/zinc/58/46/54/566584654.db2.gz DWWCFTJOPARWCD-UHFFFAOYSA-N -2 0 395.234 3.128 20 30 GGEDRL C[C@@H](Sc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2F)cc1)C(=O)[O-] ZINC000564646479 566996473 /nfs/dbraw/zinc/99/64/73/566996473.db2.gz XQWVMWFDDULYJP-SNVBAGLBSA-N -2 0 380.422 3.063 20 30 GGEDRL CC(C)(C#N)CCS(=O)(=O)[N-]c1cc(Cl)cc(Br)c1[O-] ZINC000584792731 567070472 /nfs/dbraw/zinc/07/04/72/567070472.db2.gz SVLCDCRLEYHJDC-UHFFFAOYSA-N -2 0 381.679 3.490 20 30 GGEDRL COc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(Cl)c1C ZINC000476429948 567323523 /nfs/dbraw/zinc/32/35/23/567323523.db2.gz POVJDYLJUZCSMB-UHFFFAOYSA-N -2 0 380.809 3.028 20 30 GGEDRL Cc1cc(S(=O)(=O)[N-]c2ccc(OC(C)C)c(C#N)c2)sc1C(=O)[O-] ZINC000435146343 567343977 /nfs/dbraw/zinc/34/39/77/567343977.db2.gz YJKRWCNCLNONFG-UHFFFAOYSA-N -2 0 380.447 3.214 20 30 GGEDRL COc1cc(C#N)ccc1[N-]S(=O)(=O)c1cc(Cl)c(C)c(C(=O)[O-])c1 ZINC000530322616 567592009 /nfs/dbraw/zinc/59/20/09/567592009.db2.gz USDZHUIMMNBVBK-UHFFFAOYSA-N -2 0 380.809 3.028 20 30 GGEDRL C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])s1 ZINC000736202362 599838392 /nfs/dbraw/zinc/83/83/92/599838392.db2.gz MTPZYDIPTBMBGP-SNVBAGLBSA-N -2 0 382.488 3.499 20 30 GGEDRL N#CCCSc1ccccc1[N-]S(=O)(=O)c1cc(F)ccc1C(=O)[O-] ZINC000739076091 599839529 /nfs/dbraw/zinc/83/95/29/599839529.db2.gz RSEBYAIWBWQWAA-UHFFFAOYSA-N -2 0 380.422 3.330 20 30 GGEDRL Cc1oc(C)c(S(=O)(=O)[N-]c2ccccc2SCCC#N)c1C(=O)[O-] ZINC000738970251 599839582 /nfs/dbraw/zinc/83/95/82/599839582.db2.gz SZYCKSSTYNUWNB-UHFFFAOYSA-N -2 0 380.447 3.401 20 30 GGEDRL N#Cc1cccc(S(=O)(=O)[N-]c2nc(-c3ccccc3)c(CC(=O)[O-])s2)c1 ZINC000739140257 600056188 /nfs/dbraw/zinc/05/61/88/600056188.db2.gz RBITUPKOPGXJNU-UHFFFAOYSA-N -2 0 399.453 3.110 20 30 GGEDRL N#Cc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(CC(=O)[O-])cc3)n2)cc1 ZINC000739101113 600244490 /nfs/dbraw/zinc/24/44/90/600244490.db2.gz ARVMDVTWCIFDBH-UHFFFAOYSA-N -2 0 399.453 3.110 20 30 GGEDRL N#Cc1ccc(-c2csc([N-]S(=O)(=O)c3csc(C(=O)[O-])c3)n2)cc1 ZINC000833071173 600975213 /nfs/dbraw/zinc/97/52/13/600975213.db2.gz YAFZTWSVDOAGMC-UHFFFAOYSA-N -2 0 391.455 3.242 20 30 GGEDRL CCC1=C(C(=O)[O-])[C@@H](c2ccc(C#N)s2)NC(=O)N1CCCCCC(=O)[O-] ZINC000829069833 601202261 /nfs/dbraw/zinc/20/22/61/601202261.db2.gz SOOUEFMBUDLGPE-MRXNPFEDSA-N -2 0 391.449 3.080 20 30 GGEDRL CCC1=C(C(=O)[O-])[C@H](c2ccc(C#N)s2)NC(=O)N1CCCCCC(=O)[O-] ZINC000829069832 601202402 /nfs/dbraw/zinc/20/24/02/601202402.db2.gz SOOUEFMBUDLGPE-INIZCTEOSA-N -2 0 391.449 3.080 20 30 GGEDRL Cc1oc(S(=O)(=O)[N-]c2ccc(Oc3cccc(C#N)c3)nc2)cc1C(=O)[O-] ZINC000833029378 601232318 /nfs/dbraw/zinc/23/23/18/601232318.db2.gz HLCBNDZGVWRIOI-UHFFFAOYSA-N -2 0 399.384 3.146 20 30 GGEDRL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1SCCC#N ZINC000517437320 601330919 /nfs/dbraw/zinc/33/09/19/601330919.db2.gz AITPLDBIZUNTNL-UHFFFAOYSA-N -2 0 392.458 3.200 20 30 GGEDRL Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1nc(C(C)(C)C)c(C(=O)[O-])s1 ZINC000832910574 601362811 /nfs/dbraw/zinc/36/28/11/601362811.db2.gz SQHGMGQPRVURCZ-UHFFFAOYSA-N -2 0 379.463 3.120 20 30 GGEDRL CC(C)(C/N=C/c1cc(Br)cc(Br)c1[O-])C(=O)[O-] ZINC000826551133 601612621 /nfs/dbraw/zinc/61/26/21/601612621.db2.gz OOUWEDCGVZSMMO-PJQLUOCWSA-N -2 0 379.048 3.447 20 30 GGEDRL O=C([O-])c1nscc1S(=O)(=O)[N-]c1cccc(C#Cc2cccs2)c1 ZINC000833345356 601833640 /nfs/dbraw/zinc/83/36/40/601833640.db2.gz APBKSFYBVOKIKS-UHFFFAOYSA-N -2 0 390.467 3.103 20 30 GGEDRL CCCCCNC(=O)C(C#N)=C([O-])c1cc(NC(=O)[O-])cc(C(F)(F)F)c1 ZINC000829364209 602031701 /nfs/dbraw/zinc/03/17/01/602031701.db2.gz WMFDIXZWQMJQKO-ZDUSSCGKSA-N -2 0 385.342 3.424 20 30 GGEDRL COc1ccc(C(=O)/C=C\c2ccc(O[C@@H](C)C(=O)[O-])cc2)cc1CC(=O)[O-] ZINC000794695993 602108127 /nfs/dbraw/zinc/10/81/27/602108127.db2.gz BUUPJYIDQQQFIE-QGOGUYACSA-N -2 0 384.384 3.070 20 30 GGEDRL C[C@H](Oc1ccc(/C=C\C(=O)c2cccc(O[C@@H](C)C(=O)[O-])c2)cc1)C(=O)[O-] ZINC000794709280 602111150 /nfs/dbraw/zinc/11/11/50/602111150.db2.gz YDHSLLDMDSLRRR-ZPJOPHOWSA-N -2 0 384.384 3.287 20 30 GGEDRL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1cc2ccccc2cc1C(=O)[O-] ZINC000760345778 602112433 /nfs/dbraw/zinc/11/24/33/602112433.db2.gz ZLXXMSMIOAGULM-UHFFFAOYSA-N -2 0 397.368 3.119 20 30 GGEDRL CCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC000759165286 602307708 /nfs/dbraw/zinc/30/77/08/602307708.db2.gz GXMBIYXMWSBZNQ-UHFFFAOYSA-N -2 0 397.815 3.282 20 30 GGEDRL Cc1c(C(=O)[O-])csc1[N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000833741477 605127258 /nfs/dbraw/zinc/12/72/58/605127258.db2.gz OLOCIFWENLGANW-UHFFFAOYSA-N -2 0 390.364 3.446 20 30 GGEDRL C[C@@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])c(Cl)c1 ZINC000779846092 605597097 /nfs/dbraw/zinc/59/70/97/605597097.db2.gz VQGSFSDECKGRMC-JTQLQIEISA-N -2 0 380.809 3.130 20 30 GGEDRL C[C@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1 ZINC000833402047 605598080 /nfs/dbraw/zinc/59/80/80/605598080.db2.gz AASAVDIRGSUGMX-SNVBAGLBSA-N -2 0 380.809 3.130 20 30 GGEDRL C[C@@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC000779847818 605598089 /nfs/dbraw/zinc/59/80/89/605598089.db2.gz FHHFNLWUFYTBSO-VIFPVBQESA-N -2 0 398.799 3.269 20 30 GGEDRL CCN1C/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)C1 ZINC000013343408 1399078801 /nfs/dbraw/zinc/07/88/01/1399078801.db2.gz WEFVOKXZJKZNSV-UHWBUFEVSA-N -2 0 391.423 3.455 20 30 GGEDRL C=CCCCC(=O)[N-]c1nnc(SCc2ccc(-c3nnn[n-]3)cc2)s1 ZINC000819733983 1428249333 /nfs/dbraw/zinc/24/93/33/1428249333.db2.gz GNIDTOUQRXNYCV-UHFFFAOYSA-N -2 0 387.494 3.305 20 30 GGEDRL Cn1cc(C=CC(=O)c2ccc(F)cc2[O-])c(-c2ccc(-c3nn[n-]n3)cc2)n1 ZINC000826360079 1428770094 /nfs/dbraw/zinc/77/00/94/1428770094.db2.gz XDSHOJKDKWKWCT-RMKNXTFCSA-N -2 0 390.378 3.008 20 30 GGEDRL N#Cc1ccc([O-])c(NC(=O)c2cc(=O)c3cc(Br)ccc3[n-]2)c1 ZINC000179742824 1429532627 /nfs/dbraw/zinc/53/26/27/1429532627.db2.gz YAIPMWFJOMHVMU-UHFFFAOYSA-N -2 0 384.189 3.120 20 30 GGEDRL O=C(C=Cc1ccccc1-c1nn[n-]n1)c1cc(Br)cc(F)c1[O-] ZINC000826401968 1423770992 /nfs/dbraw/zinc/77/09/92/1423770992.db2.gz KECJETWNLUFYIC-AATRIKPKSA-N -2 0 389.184 3.370 20 30 GGEDRL CC(=NNCc1ccc(-c2nn[n-]n2)cc1)c1ccc(Cl)c(Cl)c1[O-] ZINC000819773602 1425281343 /nfs/dbraw/zinc/28/13/43/1425281343.db2.gz WJUDCUYAKFTURA-UHFFFAOYSA-N -2 0 377.235 3.393 20 30 GGEDRL Cc1c(C(=O)C=Cc2ccc(C(=O)[O-])cc2Cl)c(-c2nn[n-]n2)c2n1CCC2 ZINC000826234318 1425553475 /nfs/dbraw/zinc/55/34/75/1425553475.db2.gz QMIDCMYTVUNXMP-VOTSOKGWSA-N -2 0 397.822 3.171 20 30 GGEDRL CC[C@@H](Cc1ccc([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)cc1)C(=O)[O-] ZINC000184900503 1431016900 /nfs/dbraw/zinc/01/69/00/1431016900.db2.gz NJNGQBUPVSHKOD-ZDUSSCGKSA-N -2 0 394.399 3.291 20 30 GGEDRL CC[C@H](Cc1ccc([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)cc1)C(=O)[O-] ZINC000184900525 1431016952 /nfs/dbraw/zinc/01/69/52/1431016952.db2.gz NJNGQBUPVSHKOD-CYBMUJFWSA-N -2 0 394.399 3.291 20 30 GGEDRL C#Cc1cccc([N-]S(=O)(=O)c2cc(Br)cc(C(=O)[O-])c2F)c1 ZINC000193041203 1432926381 /nfs/dbraw/zinc/92/63/81/1432926381.db2.gz BECWXRMIRGUHOE-UHFFFAOYSA-N -2 0 398.209 3.069 20 30 GGEDRL CCN1C/C(=C/c2cccc(C(=O)[O-])c2)C(=O)/C(=C\c2cccc(C(=O)[O-])c2)C1 ZINC000222323337 1433366335 /nfs/dbraw/zinc/36/63/35/1433366335.db2.gz RYFGRIJKUSQFDN-YZLQMOBTSA-N -2 0 391.423 3.455 20 30 GGEDRL O=C([O-])CCCOc1ccc(C(=O)C=Cc2ccc(-c3nn[n-]n3)s2)cc1 ZINC000823387312 1446307945 /nfs/dbraw/zinc/30/79/45/1446307945.db2.gz IEQZFSTXMPWDDZ-CLFYSBASSA-N -2 0 384.417 3.068 20 30 GGEDRL O=C([O-])CCCOc1ccc(C(=O)C=Cc2ccc(-c3nn[n-]n3)cc2F)cc1 ZINC000823387721 1446458482 /nfs/dbraw/zinc/45/84/82/1446458482.db2.gz VXXRIPNEWBDNFZ-YFHOEESVSA-N -2 0 396.378 3.146 20 30 GGEDRL O=C([O-])CCCOc1ccc(C(=O)C=Cc2cc(-c3nn[n-]n3)cs2)cc1 ZINC000823387309 1447070122 /nfs/dbraw/zinc/07/01/22/1447070122.db2.gz IEGXDHRCCDMSIV-BQYQJAHWSA-N -2 0 384.417 3.068 20 30 GGEDRL CCCCCCCCCC(=O)[N-]S(=O)(=O)c1cc(-c2nn[n-]n2)ccc1C ZINC000736449447 1449733937 /nfs/dbraw/zinc/73/39/37/1449733937.db2.gz VVAKNEJMKKAKLH-UHFFFAOYSA-N -2 0 393.513 3.121 20 30 GGEDRL N#Cc1[n-]c(NC(=O)c2cc(-c3ccccc3)ccc2Cl)nc1-c1nn[n-]n1 ZINC000737704119 1449910464 /nfs/dbraw/zinc/91/04/64/1449910464.db2.gz DCDIBJHAQDYCKF-UHFFFAOYSA-N -2 0 390.794 3.034 20 30 GGEDRL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2C#N)cc1C(=O)[O-] ZINC001184695648 960516904 /nfs/dbraw/zinc/51/69/04/960516904.db2.gz BSAFLXUQNSEJIM-UHFFFAOYSA-N -2 0 384.335 3.385 20 30 GGEDRL CC(C)Oc1c([N-]S(=O)(=O)c2ccc(C#N)c(Cl)c2)cccc1C(=O)[O-] ZINC000410397891 973926936 /nfs/dbraw/zinc/92/69/36/973926936.db2.gz MXWMJZLIGGWBNJ-UHFFFAOYSA-N -2 0 394.836 3.498 20 30 GGEDRL CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000438760065 974100880 /nfs/dbraw/zinc/10/08/80/974100880.db2.gz VBMLNLZFHDVPJN-UHFFFAOYSA-N -2 0 377.397 3.018 20 30 GGEDRL CC(C)Oc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(C#N)ccc1Cl ZINC000479518165 974216559 /nfs/dbraw/zinc/21/65/59/974216559.db2.gz QEMJQVLMXGZSKZ-UHFFFAOYSA-N -2 0 394.836 3.498 20 30 GGEDRL CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1 ZINC000485251244 974224625 /nfs/dbraw/zinc/22/46/25/974224625.db2.gz GIFWHZDAZRYWTB-UHFFFAOYSA-N -2 0 377.397 3.018 20 30 GGEDRL N#Cc1cccc(Oc2ccc([N-]S(=O)(=O)c3cccc(C(=O)[O-])c3)cn2)c1 ZINC000603979285 975014718 /nfs/dbraw/zinc/01/47/18/975014718.db2.gz OMICEYBEYIDXDG-UHFFFAOYSA-N -2 0 395.396 3.245 20 30 GGEDRL N#Cc1ccc(-c2csc([N-]S(=O)(=O)c3cccc(C(=O)[O-])c3)n2)cc1 ZINC000738430802 978537199 /nfs/dbraw/zinc/53/71/99/978537199.db2.gz PPEUDGBAONZRIP-UHFFFAOYSA-N -2 0 385.426 3.181 20 30 GGEDRL C[C@H](NC(=O)C(C#N)=C([O-])c1cc(C(=O)[O-])co1)c1ccc(Cl)cc1Cl ZINC001592991672 980191680 /nfs/dbraw/zinc/19/16/80/980191680.db2.gz XHGDPZXVSYHUNI-QPUJVOFHSA-N -2 0 395.198 3.484 20 30 GGEDRL C=CCC[C@@H](C(=O)[N-]S(=O)(=O)c1ccsc1C(=O)[O-])c1ccccc1 ZINC001588777036 984154991 /nfs/dbraw/zinc/15/49/91/984154991.db2.gz RWZXEULIVWPZAP-CYBMUJFWSA-N -2 0 379.459 3.001 20 30 GGEDRL Cc1[nH]c2ccccc2c1C(=O)C(C#N)=C([O-])c1ccc(OCC(=O)[O-])cc1 ZINC001599966060 985907484 /nfs/dbraw/zinc/90/74/84/985907484.db2.gz DWHVJPXAQNQQFS-MRXNPFEDSA-N -2 0 376.368 3.145 20 30 GGEDRL C[C@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001589336391 986221309 /nfs/dbraw/zinc/22/13/09/986221309.db2.gz ZODREHZFCQZFQP-SECBINFHSA-N -2 0 398.799 3.269 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)Nc2ccc(OC(C)C)cc2C(=O)[O-])cc1C#N ZINC001599803999 988224749 /nfs/dbraw/zinc/22/47/49/988224749.db2.gz ANADVXBVQRMQAA-UHFFFAOYSA-N -2 0 387.417 3.118 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)N[C@H](CCC(=O)[O-])CC2CCCCC2)cc1C#N ZINC001599804004 988225194 /nfs/dbraw/zinc/22/51/94/988225194.db2.gz AQNVWJVWXWZQEW-CQSZACIVSA-N -2 0 391.493 3.314 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)Oc2cccc3c(CC(=O)[O-])cccc23)cc1C#N ZINC001599804766 988235581 /nfs/dbraw/zinc/23/55/81/988235581.db2.gz PECNPFACGJMMSX-UHFFFAOYSA-N -2 0 394.408 3.380 20 30 GGEDRL COc1ccc(-c2nc(SCc3ccc(C(=O)[O-])o3)[n-]c(=O)c2C#N)cc1 ZINC001599470743 998446817 /nfs/dbraw/zinc/44/68/17/998446817.db2.gz SRFGKPCRAYCMEA-UHFFFAOYSA-N -2 0 383.385 3.313 20 30 GGEDRL Cc1ccc(Cl)c(C(=O)[O-])c1[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000121700468 564382687 /nfs/dbraw/zinc/38/26/87/564382687.db2.gz MSTLAJWXYCINNQ-UHFFFAOYSA-N -2 0 386.763 3.297 20 30 GGEDRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1SC[C@@H](C)C#N ZINC000266814401 565092745 /nfs/dbraw/zinc/09/27/45/565092745.db2.gz XDFIDUSSCZDASL-JTQLQIEISA-N -2 0 380.447 3.339 20 30 GGEDRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1SC[C@H](C)C#N ZINC000266814404 565092797 /nfs/dbraw/zinc/09/27/97/565092797.db2.gz XDFIDUSSCZDASL-SNVBAGLBSA-N -2 0 380.447 3.339 20 30 GGEDRL N#Cc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(CCCC(=O)[O-])cc2)c1 ZINC000187039165 565304298 /nfs/dbraw/zinc/30/42/98/565304298.db2.gz KYMFENSIALFOAZ-UHFFFAOYSA-N -2 0 378.837 3.420 20 30 GGEDRL N#CCCSc1ccccc1[N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1 ZINC000485273233 566487674 /nfs/dbraw/zinc/48/76/74/566487674.db2.gz KERYGFRFPVUMJT-UHFFFAOYSA-N -2 0 380.422 3.330 20 30 GGEDRL CSc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000603974556 566549431 /nfs/dbraw/zinc/54/94/31/566549431.db2.gz QXOTYITZVCPACJ-UHFFFAOYSA-N -2 0 382.850 3.433 20 30 GGEDRL C[C@H](Sc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2F)cc1)C(=O)[O-] ZINC000564646477 566995426 /nfs/dbraw/zinc/99/54/26/566995426.db2.gz XQWVMWFDDULYJP-JTQLQIEISA-N -2 0 380.422 3.063 20 30 GGEDRL N#CCCSc1ccccc1[N-]S(=O)(=O)c1cccc(CC(=O)[O-])c1 ZINC000568573398 567339277 /nfs/dbraw/zinc/33/92/77/567339277.db2.gz CVGVQMJECSHUTD-UHFFFAOYSA-N -2 0 376.459 3.120 20 30 GGEDRL Cc1c([N-]S(=O)(=O)c2cccc(Br)c2C#N)cccc1C(=O)[O-] ZINC000568736432 567352237 /nfs/dbraw/zinc/35/22/37/567352237.db2.gz XEFFNWCZMOKXQM-UHFFFAOYSA-N -2 0 395.234 3.128 20 30 GGEDRL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(C(F)(F)F)c2)s1 ZINC000435487572 567372406 /nfs/dbraw/zinc/37/24/06/567372406.db2.gz SSKCABCCXNEMCV-UHFFFAOYSA-N -2 0 376.337 3.138 20 30 GGEDRL CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(C)c(C(=O)[O-])s1 ZINC000462099328 567771119 /nfs/dbraw/zinc/77/11/19/567771119.db2.gz DYKPRTQJHZRFKM-UHFFFAOYSA-N -2 0 379.463 3.249 20 30 GGEDRL Cc1cc(Oc2ncccc2C#N)ccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000738474634 599737754 /nfs/dbraw/zinc/73/77/54/599737754.db2.gz QFUYYGWZSGMNAK-UHFFFAOYSA-N -2 0 399.384 3.146 20 30 GGEDRL N#C[C@@H](c1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])o2)cc1 ZINC000739075990 599737805 /nfs/dbraw/zinc/73/78/05/599737805.db2.gz XCZICVGCGWTHGQ-INIZCTEOSA-N -2 0 382.397 3.434 20 30 GGEDRL N#Cc1ccccc1Oc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])o2)cc1 ZINC000739142836 599738913 /nfs/dbraw/zinc/73/89/13/599738913.db2.gz RITBLIFVZZDGRJ-UHFFFAOYSA-N -2 0 384.369 3.443 20 30 GGEDRL N#Cc1cccc(COc2ccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])o3)cc2)c1 ZINC000739133680 599739915 /nfs/dbraw/zinc/73/99/15/599739915.db2.gz MLBILCQWHQGCNT-UHFFFAOYSA-N -2 0 398.396 3.229 20 30 GGEDRL COc1ccc(-c2nc(SCc3cc(C(=O)[O-])co3)[n-]c(=O)c2C#N)cc1 ZINC000737913110 599804080 /nfs/dbraw/zinc/80/40/80/599804080.db2.gz LQZQEUSEJJOSAB-UHFFFAOYSA-N -2 0 383.385 3.313 20 30 GGEDRL C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1ccsc1C(=O)[O-] ZINC000736200981 599838435 /nfs/dbraw/zinc/83/84/35/599838435.db2.gz FEYXMRNUCMKVIY-JTQLQIEISA-N -2 0 382.488 3.499 20 30 GGEDRL N#CCCSc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000739075807 599839548 /nfs/dbraw/zinc/83/95/48/599839548.db2.gz NNPNEIJSIHWBFN-UHFFFAOYSA-N -2 0 380.422 3.330 20 30 GGEDRL Cc1cccc(S(=O)(=O)[N-]c2nc(-c3ccc(C#N)cc3)cs2)c1C(=O)[O-] ZINC000738747376 600052232 /nfs/dbraw/zinc/05/22/32/600052232.db2.gz VQQXPBHGNPBUIP-UHFFFAOYSA-N -2 0 399.453 3.489 20 30 GGEDRL Cc1c([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)cccc1C(=O)[O-] ZINC000154424449 600394929 /nfs/dbraw/zinc/39/49/29/600394929.db2.gz POZZCZHLOXNKIE-UHFFFAOYSA-N -2 0 384.335 3.385 20 30 GGEDRL N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]c1ccc(CNC(=O)[O-])cc1 ZINC000739092816 600395178 /nfs/dbraw/zinc/39/51/78/600395178.db2.gz KXCYSHDJUBKVJG-UHFFFAOYSA-N -2 0 399.350 3.145 20 30 GGEDRL N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]c1cccc(NC(=O)[O-])c1 ZINC000739092777 600395216 /nfs/dbraw/zinc/39/52/16/600395216.db2.gz JSWCJILZKPPUDC-UHFFFAOYSA-N -2 0 385.323 3.468 20 30 GGEDRL O=C([O-])[C@H]1CCCCN1C(=O)c1cccc(N=Cc2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000739573974 600473213 /nfs/dbraw/zinc/47/32/13/600473213.db2.gz SERHATFWPGWWGL-QGZVFWFLSA-N -2 0 397.387 3.130 20 30 GGEDRL Cc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(C#N)cc3)cs2)cc1C(=O)[O-] ZINC000832956444 600828139 /nfs/dbraw/zinc/82/81/39/600828139.db2.gz ALJPFYGYKQZICE-UHFFFAOYSA-N -2 0 399.453 3.489 20 30 GGEDRL CCC1=C(C(=O)[O-])[C@@H](c2cc(C#N)cs2)NC(=O)N1CCCCCC(=O)[O-] ZINC000829069349 601376537 /nfs/dbraw/zinc/37/65/37/601376537.db2.gz HAXAIAOYVJWONF-MRXNPFEDSA-N -2 0 391.449 3.080 20 30 GGEDRL CCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000759166089 601788118 /nfs/dbraw/zinc/78/81/18/601788118.db2.gz ZZIJKKHHACDGKE-UHFFFAOYSA-N -2 0 379.825 3.142 20 30 GGEDRL CCOc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000830060018 601829056 /nfs/dbraw/zinc/82/90/56/601829056.db2.gz XLZHROGBUXINSJ-UHFFFAOYSA-N -2 0 380.809 3.109 20 30 GGEDRL O=C([O-])c1nscc1S(=O)(=O)[N-]c1cccc(C#Cc2ccccc2)c1 ZINC000833345581 601833766 /nfs/dbraw/zinc/83/37/66/601833766.db2.gz DOXVNDDCPGQPDA-UHFFFAOYSA-N -2 0 384.438 3.042 20 30 GGEDRL N#C[C@H](c1ccccc1)c1ccc([N-]S(=O)(=O)c2csnc2C(=O)[O-])cc1 ZINC000833064741 601835989 /nfs/dbraw/zinc/83/59/89/601835989.db2.gz NAUAXVWAQKEYOE-OAHLLOKOSA-N -2 0 399.453 3.298 20 30 GGEDRL CC(C)Oc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(F)c(F)c(C(=O)[O-])c1 ZINC000751147192 601837383 /nfs/dbraw/zinc/83/73/83/601837383.db2.gz ZPJRUGJLKFLQGK-UHFFFAOYSA-N -2 0 396.371 3.123 20 30 GGEDRL C[C@@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1csnc1C(=O)[O-] ZINC000827217329 601840821 /nfs/dbraw/zinc/84/08/21/601840821.db2.gz BVYOCOJYLCIHQB-VIFPVBQESA-N -2 0 383.476 3.036 20 30 GGEDRL C[C@H](Oc1ccc(/C=C(\C(=O)C(=O)[O-])c2ccc3ccccc3n2)cc1)C(=O)[O-] ZINC000827884509 602106098 /nfs/dbraw/zinc/10/60/98/602106098.db2.gz NVXDVBKPCFFNFT-IGWPVBGESA-N -2 0 391.379 3.281 20 30 GGEDRL CC(C)Oc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2Cl)cc1C#N ZINC000435138175 605009481 /nfs/dbraw/zinc/00/94/81/605009481.db2.gz IKIBERCPXOLVGA-UHFFFAOYSA-N -2 0 394.836 3.498 20 30 GGEDRL C[C@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1Cl ZINC000779849655 605598254 /nfs/dbraw/zinc/59/82/54/605598254.db2.gz YJQLSZVRQPJHOR-SNVBAGLBSA-N -2 0 380.809 3.130 20 30 GGEDRL O=C(C=Cc1cc(-c2nn[n-]n2)cs1)c1cc(Br)cc(F)c1[O-] ZINC000826400315 1428798573 /nfs/dbraw/zinc/79/85/73/1428798573.db2.gz VLXCTFGLGBQISH-UPHRSURJSA-N -2 0 395.213 3.432 20 30 GGEDRL S=c1[n-]nc(-c2cccc(Cl)c2)n1N=Cc1ccc(-c2nn[n-]n2)s1 ZINC000823738377 1424417737 /nfs/dbraw/zinc/41/77/37/1424417737.db2.gz SRMKSFXHERONIG-UHFFFAOYSA-N -2 0 388.869 3.011 20 30 GGEDRL O=C(C=Cc1ccc(O)c(Br)c1)c1ccc(-c2nn[n-]n2)cc1F ZINC000826401355 1425184043 /nfs/dbraw/zinc/18/40/43/1425184043.db2.gz WJTPASXNUZFIRB-ORCRQEGFSA-N -2 0 389.184 3.370 20 30 GGEDRL CC(=N[N-]c1oc(C(C)C)nc1-c1nn[n-]n1)c1c(Cl)nc2sccn21 ZINC000735451334 1429864654 /nfs/dbraw/zinc/86/46/54/1429864654.db2.gz XURFZRIMXPCTPK-UHFFFAOYSA-N -2 0 391.848 3.177 20 30 GGEDRL CC(=NNc1cccc(-c2nn[n-]n2)c1)c1cc(Br)c(F)cc1[O-] ZINC000823958827 1430092702 /nfs/dbraw/zinc/09/27/02/1430092702.db2.gz YFIUBRFRKUSZGN-UHFFFAOYSA-N -2 0 391.204 3.310 20 30 GGEDRL CCN1C/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)C1 ZINC000206663220 1433353949 /nfs/dbraw/zinc/35/39/49/1433353949.db2.gz WEFVOKXZJKZNSV-AYKLPDECSA-N -2 0 391.423 3.455 20 30 GGEDRL Cc1ccc(C(=O)C=Cc2cn(C)nc2-c2ccc(-c3nn[n-]n3)cc2)c([O-])c1 ZINC000826281197 1443819604 /nfs/dbraw/zinc/81/96/04/1443819604.db2.gz IGBBMZNMOOIDPN-CSKARUKUSA-N -2 0 386.415 3.177 20 30 GGEDRL Cn1cc(C=CC(=O)c2ccc([O-])c(F)c2)c(-c2ccc(-c3nnn[n-]3)cc2)n1 ZINC000826359945 1446613807 /nfs/dbraw/zinc/61/38/07/1446613807.db2.gz TXSGNAUCSORALS-BQYQJAHWSA-N -2 0 390.378 3.008 20 30 GGEDRL CCCCCCCCC(=O)[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)c(Cl)c1 ZINC000736448548 1446721458 /nfs/dbraw/zinc/72/14/58/1446721458.db2.gz MLESWZBZOWHXPQ-UHFFFAOYSA-N -2 0 399.904 3.076 20 30 GGEDRL Cc1[nH]c2ccccc2c1C(=O)C(C#N)=C([O-])c1ccc(-c2nn[n-]n2)cc1C ZINC000826243775 1449347401 /nfs/dbraw/zinc/34/74/01/1449347401.db2.gz VHTCACNLGSRRCX-INIZCTEOSA-N -2 0 384.399 3.170 20 30 GGEDRL O=C(C=Cc1cccc(-c2nn[n-]n2)c1)c1cc(Br)cc(F)c1[O-] ZINC000826401341 1449350502 /nfs/dbraw/zinc/35/05/02/1449350502.db2.gz WEIUTVMCPZMHQU-SNAWJCMRSA-N -2 0 389.184 3.370 20 30 GGEDRL S=c1[n-]nc(-c2cccc(Cl)c2)n1N=Cc1cc(-c2nn[n-]n2)cs1 ZINC000823737161 1449418592 /nfs/dbraw/zinc/41/85/92/1449418592.db2.gz BEFMBZXCWRSFMT-UHFFFAOYSA-N -2 0 388.869 3.011 20 30 GGEDRL C=CCN(Cc1cccc(-c2nn[n-]n2)c1)C(=O)c1cc(F)cc(Cl)c1[O-] ZINC000819745687 1450204331 /nfs/dbraw/zinc/20/43/31/1450204331.db2.gz PNCAUBCIBDKBAI-UHFFFAOYSA-N -2 0 387.802 3.193 20 30 GGEDRL N#CC(=C([O-])c1cnc(C(=O)[O-])cn1)c1nc(-c2c(F)cccc2F)cs1 ZINC001601047641 970921368 /nfs/dbraw/zinc/92/13/68/970921368.db2.gz WGRWFCKXQXETSY-QMMMGPOBSA-N -2 0 386.339 3.067 20 30 GGEDRL CC(C)Oc1c([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)cccc1C(=O)[O-] ZINC000410398714 973928252 /nfs/dbraw/zinc/92/82/52/973928252.db2.gz REUQQELBBDUHLP-UHFFFAOYSA-N -2 0 396.371 3.123 20 30 GGEDRL N#Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2F)cc1C(F)(F)F ZINC000438774970 974102052 /nfs/dbraw/zinc/10/20/52/974102052.db2.gz PJHSYVQFNLQXIC-UHFFFAOYSA-N -2 0 388.298 3.215 20 30 GGEDRL CC(C)Oc1ccc([N-]S(=O)(=O)c2c(Cl)cccc2C(=O)[O-])cc1C#N ZINC001591788465 975974346 /nfs/dbraw/zinc/97/43/46/975974346.db2.gz JZJNXGHSIWFUAM-UHFFFAOYSA-N -2 0 394.836 3.498 20 30 GGEDRL COc1cc(C#N)ccc1S(=O)(=O)[N-]c1cc2ccccc2cc1C(=O)[O-] ZINC000766363289 978724476 /nfs/dbraw/zinc/72/44/76/978724476.db2.gz XWUPEAWKKQFQMX-UHFFFAOYSA-N -2 0 382.397 3.219 20 30 GGEDRL C=CCC[C@@H](C(=O)[N-]S(=O)(=O)Cc1ccc(C(=O)[O-])cc1)c1ccccc1 ZINC001588777209 984155361 /nfs/dbraw/zinc/15/53/61/984155361.db2.gz WXFNQDLXPAJWSW-GOSISDBHSA-N -2 0 387.457 3.081 20 30 GGEDRL C=CCCc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1C(=O)OC ZINC001588817560 984276660 /nfs/dbraw/zinc/27/66/60/984276660.db2.gz MBROUEZAGQCMDB-UHFFFAOYSA-N -2 0 395.458 3.152 20 30 GGEDRL C=CCOC[C@@H](NC(=O)c1cc(-c2ccccc2)cc(Cl)c1[O-])C(=O)[O-] ZINC001588859428 984405363 /nfs/dbraw/zinc/40/53/63/984405363.db2.gz LFXHFPHCCCQVRG-MRXNPFEDSA-N -2 0 375.808 3.098 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)Nc2c(Cl)ccc(F)c2C(=O)[O-])cc1C#N ZINC001599804027 988225080 /nfs/dbraw/zinc/22/50/80/988225080.db2.gz BXVDMYPTGWSBKP-UHFFFAOYSA-N -2 0 381.772 3.124 20 30 GGEDRL CSc1[n-]c(=O)c(C(=O)N2CCCCc3cc(C(=O)[O-])ccc32)cc1C#N ZINC001599805166 988243266 /nfs/dbraw/zinc/24/32/66/988243266.db2.gz UJEHYJQRKOYWMQ-UHFFFAOYSA-N -2 0 383.429 3.062 20 30 GGEDRL CCc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C#N)c(C(F)(F)F)c1 ZINC001597785538 989304329 /nfs/dbraw/zinc/30/43/29/989304329.db2.gz KMJWNYZKIFYDPU-UHFFFAOYSA-N -2 0 388.323 3.231 20 30 GGEDRL CNc1ccc(C#N)cc1[N-]S(=O)(=O)c1c2ccccc2sc1C(=O)[O-] ZINC001598678059 994880175 /nfs/dbraw/zinc/88/01/75/994880175.db2.gz NEWJKVUTCSZCLS-UHFFFAOYSA-N -2 0 387.442 3.314 20 30 GGEDRL COc1cc(/C=C\C(=O)c2cc(C(=O)[O-])cs2)ccc1OCCC(=O)[O-] ZINC001599400586 997208178 /nfs/dbraw/zinc/20/81/78/997208178.db2.gz QTSMGHHUYKSVSF-RQOWECAXSA-N -2 0 376.386 3.205 20 30 GGEDRL Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(C#N)ccc1OC(C)C ZINC000575452502 566273458 /nfs/dbraw/zinc/27/34/58/566273458.db2.gz FCQWSUKWBOJYCW-UHFFFAOYSA-N -2 0 380.447 3.214 20 30 GGEDRL COc1cc(C#N)ccc1S(=O)(=O)[N-]c1c(C)ccc(Cl)c1C(=O)[O-] ZINC000463800752 566434964 /nfs/dbraw/zinc/43/49/64/566434964.db2.gz QOMYWGQKMGLKAX-UHFFFAOYSA-N -2 0 380.809 3.028 20 30 GGEDRL Cc1cccc(S(=O)(=O)[N-]c2cc(Br)cc(C(=O)[O-])c2)c1C#N ZINC000512724216 566553664 /nfs/dbraw/zinc/55/36/64/566553664.db2.gz ADSUDIGUTKYFOV-UHFFFAOYSA-N -2 0 395.234 3.128 20 30 GGEDRL C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000609378973 566762110 /nfs/dbraw/zinc/76/21/10/566762110.db2.gz LDQJZAGTMZARGL-SNVBAGLBSA-N -2 0 382.488 3.499 20 30 GGEDRL N#CCCSc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])c(F)c1 ZINC000489734008 566806869 /nfs/dbraw/zinc/80/68/69/566806869.db2.gz HNFCVYBVYSXTAS-UHFFFAOYSA-N -2 0 380.422 3.330 20 30 GGEDRL CCOc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1Cl ZINC000489748720 566808495 /nfs/dbraw/zinc/80/84/95/566808495.db2.gz UBKWDRSLFDAQBM-UHFFFAOYSA-N -2 0 380.809 3.109 20 30 GGEDRL Cc1cc([N-]S(=O)(=O)c2cccc(Br)c2C#N)ccc1C(=O)[O-] ZINC000563498083 566889051 /nfs/dbraw/zinc/88/90/51/566889051.db2.gz LXFGTFFOUKLRGU-UHFFFAOYSA-N -2 0 395.234 3.128 20 30 GGEDRL N#CCCSc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000438770235 567542938 /nfs/dbraw/zinc/54/29/38/567542938.db2.gz JRSUTZIABOPAHE-UHFFFAOYSA-N -2 0 380.422 3.330 20 30 GGEDRL N#Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)ccc1OC(F)(F)F ZINC000442236042 567687612 /nfs/dbraw/zinc/68/76/12/567687612.db2.gz CWRKEEVERGCYIR-UHFFFAOYSA-N -2 0 392.336 3.017 20 30 GGEDRL N#Cc1ccc(Oc2cccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])o3)c2)cc1 ZINC000739130625 599739933 /nfs/dbraw/zinc/73/99/33/599739933.db2.gz VJIWVFPZEQKYOI-UHFFFAOYSA-N -2 0 384.369 3.443 20 30 GGEDRL C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1ccccc1C(=O)[O-] ZINC000736203466 599838373 /nfs/dbraw/zinc/83/83/73/599838373.db2.gz TTWAMIRMHZJIAM-LBPRGKRZSA-N -2 0 376.459 3.437 20 30 GGEDRL Cc1cc([N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)ccc1C(=O)[O-] ZINC000476755100 599926556 /nfs/dbraw/zinc/92/65/56/599926556.db2.gz GZUDQZCEPBGVBU-UHFFFAOYSA-N -2 0 384.335 3.385 20 30 GGEDRL Cc1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)c(C(=O)[O-])c1 ZINC000609986711 600394944 /nfs/dbraw/zinc/39/49/44/600394944.db2.gz WBSYKDVGZWUAEV-UHFFFAOYSA-N -2 0 384.335 3.385 20 30 GGEDRL Cc1oc(C)c(S(=O)(=O)[N-]c2cccc(C#Cc3ccccn3)c2)c1C(=O)[O-] ZINC000738970078 600424062 /nfs/dbraw/zinc/42/40/62/600424062.db2.gz RFQQWECOMRLXEN-UHFFFAOYSA-N -2 0 396.424 3.190 20 30 GGEDRL C#Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Br)cc2F)c1 ZINC000736095267 600612330 /nfs/dbraw/zinc/61/23/30/600612330.db2.gz OJTYPLLTMTXANG-UHFFFAOYSA-N -2 0 398.209 3.069 20 30 GGEDRL Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1nc(-c2ccc(C(=O)[O-])cc2)cs1 ZINC000738321329 600757284 /nfs/dbraw/zinc/75/72/84/600757284.db2.gz YNEAKXWSHGEYAC-UHFFFAOYSA-N -2 0 399.453 3.489 20 30 GGEDRL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(C#N)ccc2OC(F)F)c1C ZINC000609069184 601329773 /nfs/dbraw/zinc/32/97/73/601329773.db2.gz KGGPIOWOCHVFSX-UHFFFAOYSA-N -2 0 396.371 3.276 20 30 GGEDRL O=C([O-])c1nscc1S(=O)(=O)[N-]c1ccccc1C#Cc1ccccc1 ZINC000833346284 601486601 /nfs/dbraw/zinc/48/66/01/601486601.db2.gz MUTFAZOGNNSLJU-UHFFFAOYSA-N -2 0 384.438 3.042 20 30 GGEDRL N#Cc1cc(F)c(S(=O)(=O)[N-]c2cc3ccccc3cc2C(=O)[O-])c(F)c1 ZINC000833069862 601858857 /nfs/dbraw/zinc/85/88/57/601858857.db2.gz WRLZHQZPLSBODG-UHFFFAOYSA-N -2 0 388.351 3.489 20 30 GGEDRL CC(C)Oc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000466291332 601860425 /nfs/dbraw/zinc/86/04/25/601860425.db2.gz WDIGNGKLJHDLNY-UHFFFAOYSA-N -2 0 396.371 3.123 20 30 GGEDRL C[C@H](Oc1ccc(/C=C(/C(=O)C(=O)[O-])c2ccc3ccccc3n2)cc1)C(=O)[O-] ZINC000827884512 602106027 /nfs/dbraw/zinc/10/60/27/602106027.db2.gz NVXDVBKPCFFNFT-VLURKWGBSA-N -2 0 391.379 3.281 20 30 GGEDRL C[C@@H](Oc1ccc(/C=C(\C(=O)C(=O)[O-])c2ccc3ccccc3n2)cc1)C(=O)[O-] ZINC000827884510 602106100 /nfs/dbraw/zinc/10/61/00/602106100.db2.gz NVXDVBKPCFFNFT-KAECEXQPSA-N -2 0 391.379 3.281 20 30 GGEDRL C[C@@H](Oc1cccc(C(=O)/C=C/c2ccc(O[C@@H](C)C(=O)[O-])cc2)c1)C(=O)[O-] ZINC000794709278 602111231 /nfs/dbraw/zinc/11/12/31/602111231.db2.gz YDHSLLDMDSLRRR-PMGKTQQESA-N -2 0 384.384 3.287 20 30 GGEDRL CC(C)Oc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2F)cc1C#N ZINC000827058798 605009749 /nfs/dbraw/zinc/00/97/49/605009749.db2.gz XGOJMZSAXILSGD-UHFFFAOYSA-N -2 0 396.371 3.123 20 30 GGEDRL C[C@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000779844345 605597020 /nfs/dbraw/zinc/59/70/20/605597020.db2.gz HDUFOEOLMGMPMP-SNVBAGLBSA-N -2 0 380.809 3.130 20 30 GGEDRL C[C@H](C#N)Oc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC000779847817 605598231 /nfs/dbraw/zinc/59/82/31/605598231.db2.gz FHHFNLWUFYTBSO-SECBINFHSA-N -2 0 398.799 3.269 20 30 GGEDRL Cn1cc(C=CC(=O)c2ccc([O-])c(F)c2)c(-c2ccc(-c3nnn[n-]3)cc2)n1 ZINC000826359946 1425192192 /nfs/dbraw/zinc/19/21/92/1425192192.db2.gz TXSGNAUCSORALS-FPLPWBNLSA-N -2 0 390.378 3.008 20 30 GGEDRL CCn1c(=O)c2ccc(C([O-])=C(C#N)c3nc4ccccc4o3)cc2[n-]c1=S ZINC000193277885 1432972942 /nfs/dbraw/zinc/97/29/42/1432972942.db2.gz ORKKPHWWQWGXKW-CYBMUJFWSA-N -2 0 390.424 3.336 20 30 GGEDRL O=C([O-])c1ccc(C=NNc2ccc(-c3nn[n-]n3)c(Cl)c2)c(Cl)c1 ZINC000826462312 1442011451 /nfs/dbraw/zinc/01/14/51/1442011451.db2.gz UPVVMWGKQCBXOQ-UHFFFAOYSA-N -2 0 377.191 3.318 20 30 GGEDRL S=c1[n-]nc(-c2ccccc2Cl)n1N=Cc1cc(-c2nn[n-]n2)cs1 ZINC000823738435 1443871875 /nfs/dbraw/zinc/87/18/75/1443871875.db2.gz VKFCBMVYWBZKQA-UHFFFAOYSA-N -2 0 388.869 3.011 20 30 GGEDRL CC(=NNc1ccc(-c2nnn[n-]2)cc1)c1cc(Br)c(F)cc1[O-] ZINC000823958599 1446804008 /nfs/dbraw/zinc/80/40/08/1446804008.db2.gz SCMMWEHFCJPHPM-UHFFFAOYSA-N -2 0 391.204 3.310 20 30 GGEDRL O=C([O-])c1csc(C=NNc2ccc(-c3nn[n-]n3)c(C(F)(F)F)c2)c1 ZINC000826462060 1449802278 /nfs/dbraw/zinc/80/22/78/1449802278.db2.gz NJFANCFWPJPOBZ-UHFFFAOYSA-N -2 0 382.327 3.091 20 30 GGEDRL