smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccc(Cl)cc1C#CCO)c1ccncc1[O-] ZINC000163108456 197612554 /nfs/dbraw/zinc/61/25/54/197612554.db2.gz PENLHHDDODWMKX-UHFFFAOYSA-N -1 0 302.717 2.037 10 30 DEEERM COc1ccc(C[S@](=O)CC2(CC(=O)[O-])CC2)cc1C#N ZINC000088113804 185239940 /nfs/dbraw/zinc/23/99/40/185239940.db2.gz QBWMZGYONPHPME-OAQYLSRUSA-N -1 0 307.371 2.070 10 30 DEEERM Cc1ccc(S(=O)([O-])=NC(=O)N(C)Cc2ccccn2)cc1 ZINC000074903620 191384186 /nfs/dbraw/zinc/38/41/86/191384186.db2.gz JKVGANUMGZJVJX-UHFFFAOYSA-N -1 0 319.386 2.125 10 30 DEEERM C=CCCSCCNC(=O)N1CCc2occc2[C@H]1C(=O)[O-] ZINC000600943964 359867060 /nfs/dbraw/zinc/86/70/60/359867060.db2.gz NVJCOHXXKVKGQR-ZDUSSCGKSA-N -1 0 324.402 2.282 10 30 DEEERM C=CCOC[C@H](NC(=O)[C@@H]1CC[C@@H]1c1ccc(F)cc1)C(=O)[O-] ZINC000630186364 367523383 /nfs/dbraw/zinc/52/33/83/367523383.db2.gz PLKKHAPOZKWRPW-KFWWJZLASA-N -1 0 321.348 2.091 10 30 DEEERM C=C(C)[C@@H]1OCC[C@H]1CNC(=O)CC1CCC(C(=O)[O-])CC1 ZINC000630302513 367581365 /nfs/dbraw/zinc/58/13/65/367581365.db2.gz DMKJFHLZLGFDJS-UJJWPFCGSA-N -1 0 309.406 2.365 10 30 DEEERM C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)CC1CCC(C(=O)[O-])CC1 ZINC000630302511 367581742 /nfs/dbraw/zinc/58/17/42/367581742.db2.gz DMKJFHLZLGFDJS-MNSOJDNVSA-N -1 0 309.406 2.365 10 30 DEEERM C=C(C)C[C@H](NC(=O)c1sc([C@H](C)OC)nc1C)C(=O)[O-] ZINC000630320227 367590397 /nfs/dbraw/zinc/59/03/97/367590397.db2.gz RKNUNMBWRVHRHM-UWVGGRQHSA-N -1 0 312.391 2.308 10 30 DEEERM C=C(C)C[C@@H](NC(=O)[C@@H]1Cc2cc(Cl)ccc2O1)C(=O)[O-] ZINC000630320567 367591869 /nfs/dbraw/zinc/59/18/69/367591869.db2.gz ZHIOLVAPTLKHNF-YPMHNXCESA-N -1 0 309.749 2.179 10 30 DEEERM C=C(C)C[C@@H](NC(=O)[C@H]1Cc2cc(Cl)ccc2O1)C(=O)[O-] ZINC000630320565 367591882 /nfs/dbraw/zinc/59/18/82/367591882.db2.gz ZHIOLVAPTLKHNF-DGCLKSJQSA-N -1 0 309.749 2.179 10 30 DEEERM C=C(C)C[C@@H](NC(=O)c1cc(C)n([C@@H]2CCOC2)c1C)C(=O)[O-] ZINC000630322489 367592127 /nfs/dbraw/zinc/59/21/27/367592127.db2.gz UDZUXPLBOUCEMS-UKRRQHHQSA-N -1 0 320.389 2.216 10 30 DEEERM C=CCCCS(=O)(=O)NC[C@@H](CC(=O)[O-])C1CCCC1 ZINC000630427242 367645495 /nfs/dbraw/zinc/64/54/95/367645495.db2.gz CEZSUEGQWSMRJH-CYBMUJFWSA-N -1 0 303.424 2.153 10 30 DEEERM C=C(C)C[C@H](NC(=O)NCCO[C@@H]1CCCC[C@@H]1C)C(=O)[O-] ZINC000630470360 367669084 /nfs/dbraw/zinc/66/90/84/367669084.db2.gz IDCFJGSSKFIELB-MELADBBJSA-N -1 0 312.410 2.300 10 30 DEEERM C=C(C)C[C@@H](NC(=O)NC[C@@H](C)c1ncc(C)s1)C(=O)[O-] ZINC000630479795 367674495 /nfs/dbraw/zinc/67/44/95/367674495.db2.gz WDHVLPVHUDUAKH-MWLCHTKSSA-N -1 0 311.407 2.274 10 30 DEEERM C=CCOC[C@@H](NC(=O)NCC(C1CCC1)C1CCC1)C(=O)[O-] ZINC000630483043 367677709 /nfs/dbraw/zinc/67/77/09/367677709.db2.gz MDJPRSGIFATJID-OAHLLOKOSA-N -1 0 324.421 2.158 10 30 DEEERM C[C@@H](C#N)S(=O)(=O)Nc1cc(C(F)(F)F)ccc1C(=O)[O-] ZINC000093432335 193249414 /nfs/dbraw/zinc/24/94/14/193249414.db2.gz WRGUKXHZMQJHPG-LURJTMIESA-N -1 0 322.264 2.057 10 30 DEEERM CC(C)(C)OC(=O)N[C@H](CSCCCCC#N)C(=O)[O-] ZINC000069561740 184526040 /nfs/dbraw/zinc/52/60/40/184526040.db2.gz RTNDZAWIKHRKDX-SNVBAGLBSA-N -1 0 302.396 2.391 10 30 DEEERM C#CCSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000069594761 184820449 /nfs/dbraw/zinc/82/04/49/184820449.db2.gz NZOZBFPDFYSNKU-CYBMUJFWSA-N -1 0 307.371 2.123 10 30 DEEERM CCS(=O)(=O)[N-]C(=O)c1cccc2[nH]c(C(F)(F)F)nc21 ZINC000089195097 401938529 /nfs/dbraw/zinc/93/85/29/401938529.db2.gz VHUDEUGAAOUDKR-UHFFFAOYSA-N -1 0 321.280 2.236 10 30 DEEERM CC(CCc1ccc2c(c1)OCO2)=NNc1nc(=O)cc(C)[nH]1 ZINC000097991094 402133726 /nfs/dbraw/zinc/13/37/26/402133726.db2.gz ABBNTMOBFUWULO-GRSHGNNSSA-N -1 0 314.345 2.228 10 30 DEEERM N#Cc1nc(NC(=O)[C@@H]2C[C@@H]2c2ccc(F)c(F)c2)[n-]c1C#N ZINC000109085577 402267914 /nfs/dbraw/zinc/26/79/14/402267914.db2.gz PAUDKRKUUSRAHA-RKDXNWHRSA-N -1 0 313.267 2.173 10 30 DEEERM Cc1ccn2ncc(C([O-])=C(C#N)c3nc4ccccc4[nH]3)c2n1 ZINC000171033569 402551418 /nfs/dbraw/zinc/55/14/18/402551418.db2.gz FWKJEMBAHPGTPC-LLVKDONJSA-N -1 0 316.324 2.404 10 30 DEEERM C=CCOC[C@@H](NC(=O)c1[nH]c2ccc(C)cc2c1C)C(=O)[O-] ZINC000455901365 405460279 /nfs/dbraw/zinc/46/02/79/405460279.db2.gz KJFUCLSAHRGLPI-CQSZACIVSA-N -1 0 316.357 2.170 10 30 DEEERM C=CCOCCCNC(=O)[C@@](C)(CC(=O)[O-])c1ccsc1 ZINC000634845532 406312363 /nfs/dbraw/zinc/31/23/63/406312363.db2.gz LCGNTAVYIAKLOX-HNNXBMFYSA-N -1 0 311.403 2.189 10 30 DEEERM N#C[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2)cc1[O-])C1CC1 ZINC000194074574 424872744 /nfs/dbraw/zinc/87/27/44/424872744.db2.gz NSIQYJCIIRYBIX-LBPRGKRZSA-N -1 0 316.748 2.263 10 30 DEEERM C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1cc(C)sc1C ZINC000562982709 333010318 /nfs/dbraw/zinc/01/03/18/333010318.db2.gz ZUWNRXUSARWODG-SNVBAGLBSA-N -1 0 303.405 2.063 10 30 DEEERM C#CCC(CC#C)C(=O)N=c1nc(-c2ccsc2)[n-]s1 ZINC000376684885 526673522 /nfs/dbraw/zinc/67/35/22/526673522.db2.gz DEMKCHSGHKDRHB-UHFFFAOYSA-N -1 0 301.396 2.290 10 30 DEEERM C=CCCO[C@H](C)C(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000065643880 625263975 /nfs/dbraw/zinc/26/39/75/625263975.db2.gz STYJYACUYLAMQF-GFCCVEGCSA-N -1 0 322.386 2.326 10 30 DEEERM CCCOc1cccc(C([O-])=C(C#N)C(=O)N2CCCC2)c1 ZINC000124826759 633410977 /nfs/dbraw/zinc/41/09/77/633410977.db2.gz XXDWWPJIYJKLEI-HNNXBMFYSA-N -1 0 300.358 2.420 10 30 DEEERM CS(=O)(=O)[N-]C(=O)c1ccccc1NC(=O)c1ccccc1 ZINC000048479495 683916319 /nfs/dbraw/zinc/91/63/19/683916319.db2.gz CBDGDEFRLSVHSE-UHFFFAOYSA-N -1 0 318.354 2.203 10 30 DEEERM Cc1ccc(CCCC(=O)[N-]S(=O)(=O)c2cnn(C)c2)cc1 ZINC000048676347 683918137 /nfs/dbraw/zinc/91/81/37/683918137.db2.gz OPWUMGRRRRRYRW-UHFFFAOYSA-N -1 0 321.402 2.397 10 30 DEEERM N#C[C@H]1CN(c2ccc(C(=O)[O-])cc2C(F)(F)F)CCO1 ZINC000163560345 197639046 /nfs/dbraw/zinc/63/90/46/197639046.db2.gz DGYDMTZRSCFSOE-VIFPVBQESA-N -1 0 300.236 2.132 10 30 DEEERM CC(C)(C#N)CCCS(=O)(=O)c1ccc(CC(=O)[O-])cc1 ZINC000087598957 185228930 /nfs/dbraw/zinc/22/89/30/185228930.db2.gz RNTQUKKRNKILMU-UHFFFAOYSA-N -1 0 309.387 2.417 10 30 DEEERM C#CCN(CC(=O)[O-])Cc1ccc(Br)cc1F ZINC000092483692 185321591 /nfs/dbraw/zinc/32/15/91/185321591.db2.gz KHMJPZHVIXVUOF-UHFFFAOYSA-N -1 0 300.127 2.108 10 30 DEEERM C#CC[C@@H](NC(=O)c1cc2c(s1)CC[C@@H](CC)C2)C(=O)[O-] ZINC000149556929 186051184 /nfs/dbraw/zinc/05/11/84/186051184.db2.gz VUMMGTWZQVGAKW-ZYHUDNBSSA-N -1 0 305.399 2.469 10 30 DEEERM C#CC[C@@H](NC(=O)c1ccc(F)c(C(F)(F)F)c1)C(=O)[O-] ZINC000149919331 186053787 /nfs/dbraw/zinc/05/37/87/186053787.db2.gz REHDANIDBGIQRG-SNVBAGLBSA-N -1 0 303.211 2.051 10 30 DEEERM C=CC[C@@H](NC(=O)CCSCc1csc(C)n1)C(=O)[O-] ZINC000150259314 186056123 /nfs/dbraw/zinc/05/61/23/186056123.db2.gz XDVPTNFSQRNTEY-LLVKDONJSA-N -1 0 314.432 2.220 10 30 DEEERM C=CCOC[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(F)(F)F)C(=O)[O-] ZINC000262955653 539789165 /nfs/dbraw/zinc/78/91/65/539789165.db2.gz IUQFJPZORDWRAF-MXWKQRLJSA-N -1 0 323.311 2.127 10 30 DEEERM N#Cc1ccccc1[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000070394115 354884134 /nfs/dbraw/zinc/88/41/34/354884134.db2.gz IRECVGOYQGSOEQ-UHFFFAOYSA-N -1 0 301.302 2.370 10 30 DEEERM CCCCCOC(=O)CSc1nc(CC)c(C#N)c(=O)[n-]1 ZINC000005239048 181220415 /nfs/dbraw/zinc/22/04/15/181220415.db2.gz RBWCKUJKUFGODS-UHFFFAOYSA-N -1 0 309.391 2.029 10 30 DEEERM Cc1cc(I)c(C#N)c(CC(=O)[O-])c1 ZINC000306945388 356405889 /nfs/dbraw/zinc/40/58/89/356405889.db2.gz AKWHIPRAPHNOPH-UHFFFAOYSA-N -1 0 301.083 2.098 10 30 DEEERM C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1ccc(CCC)cc1 ZINC000581235408 357152177 /nfs/dbraw/zinc/15/21/77/357152177.db2.gz MIGOLTODVVUADY-ZDUSSCGKSA-N -1 0 311.403 2.337 10 30 DEEERM C=C(C)C[C@H](NC(=O)c1cc(F)c([O-])c(Cl)c1)C(=O)OC ZINC000601788931 360151304 /nfs/dbraw/zinc/15/13/04/360151304.db2.gz YYWKHUXBMJYMMS-NSHDSACASA-N -1 0 315.728 2.422 10 30 DEEERM C=C(C)C[C@@H](NC(=O)c1ccc(Br)o1)C(=O)[O-] ZINC000630317676 367590014 /nfs/dbraw/zinc/59/00/14/367590014.db2.gz SEHIOABLVFZJMZ-SSDOTTSWSA-N -1 0 302.124 2.191 10 30 DEEERM C=C(C)C[C@@H](NC(=O)[C@H](C)Cc1ccc(OC)cc1)C(=O)[O-] ZINC000630319617 367590773 /nfs/dbraw/zinc/59/07/73/367590773.db2.gz DKZDRCSUZFTGJT-IUODEOHRSA-N -1 0 305.374 2.409 10 30 DEEERM C=C(C)C[C@H](NC(=O)c1nc(C(C)C)ncc1Cl)C(=O)[O-] ZINC000630324458 367592589 /nfs/dbraw/zinc/59/25/89/367592589.db2.gz DTQBPVDYSJZLAT-JTQLQIEISA-N -1 0 311.769 2.403 10 30 DEEERM C=C(C)C[C@@H](NC(=O)Cn1ccc2cc(OC)ccc21)C(=O)[O-] ZINC000630325413 367594649 /nfs/dbraw/zinc/59/46/49/367594649.db2.gz JPRKUTXPXRPHDM-CQSZACIVSA-N -1 0 316.357 2.186 10 30 DEEERM C=C(C)C[C@@H](NC(=O)NCCc1cc(C)ccc1OC)C(=O)[O-] ZINC000630468073 367667660 /nfs/dbraw/zinc/66/76/60/367667660.db2.gz PKQAIFLZJMGPKF-CQSZACIVSA-N -1 0 320.389 2.265 10 30 DEEERM C=C(C)C[C@@H](NC(=O)NCCc1ccccc1OCC)C(=O)[O-] ZINC000630476118 367671441 /nfs/dbraw/zinc/67/14/41/367671441.db2.gz NOVIIGZJIIAVRC-CQSZACIVSA-N -1 0 320.389 2.346 10 30 DEEERM C=C(C)C[C@H](NC(=O)NC[C@H]1[C@@H]2c3ccccc3C[C@H]12)C(=O)[O-] ZINC000630479264 367673938 /nfs/dbraw/zinc/67/39/38/367673938.db2.gz KNICFHZXICJBLN-LVQVYYBASA-N -1 0 314.385 2.291 10 30 DEEERM C=C(C)C[C@H](NC(=O)NCc1ccc(C)cc1OC)C(=O)[O-] ZINC000630480104 367675444 /nfs/dbraw/zinc/67/54/44/367675444.db2.gz XDCGGEPRFFEUHE-ZDUSSCGKSA-N -1 0 306.362 2.222 10 30 DEEERM C=CC(C)(C)CCNC(=O)NC1(C(=O)[O-])CCSCC1 ZINC000630482071 367676262 /nfs/dbraw/zinc/67/62/62/367676262.db2.gz BIGDYUVQKJNKTL-UHFFFAOYSA-N -1 0 300.424 2.238 10 30 DEEERM C=CCOC[C@H](NC(=O)NCC(C1CCC1)C1CCC1)C(=O)[O-] ZINC000630483042 367677475 /nfs/dbraw/zinc/67/74/75/367677475.db2.gz MDJPRSGIFATJID-HNNXBMFYSA-N -1 0 324.421 2.158 10 30 DEEERM C=C(C)C[C@H](NC(=O)NCc1cc(COC)cs1)C(=O)[O-] ZINC000630482875 367677628 /nfs/dbraw/zinc/67/76/28/367677628.db2.gz IRKKBJIQDYNDCB-LBPRGKRZSA-N -1 0 312.391 2.113 10 30 DEEERM C=CCCC(C)(C)CNC(=O)N(C)[C@H](COC(C)C)C(=O)[O-] ZINC000630493837 367685450 /nfs/dbraw/zinc/68/54/50/367685450.db2.gz DFOQSGZYRWHGPD-CYBMUJFWSA-N -1 0 314.426 2.498 10 30 DEEERM CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(C)c(Br)cn1 ZINC000094063732 193342717 /nfs/dbraw/zinc/34/27/17/193342717.db2.gz CLSZUUNJFPTMGE-QMMMGPOBSA-N -1 0 318.196 2.196 10 30 DEEERM N#Cc1ccc(C([O-])=CS(=O)(=O)c2cccc(F)c2)cc1 ZINC000094626514 193385031 /nfs/dbraw/zinc/38/50/31/193385031.db2.gz DMXRBNQXLSKGIZ-UHFFFAOYSA-N -1 0 303.314 2.354 10 30 DEEERM C=CC[C@H](Nc1ncc(Br)cc1[N+](=O)[O-])C(=O)[O-] ZINC000161373080 197490067 /nfs/dbraw/zinc/49/00/67/197490067.db2.gz DCSBOLDMMCMENY-ZETCQYMHSA-N -1 0 316.111 2.194 10 30 DEEERM C[C@@H](Oc1ccccc1C#N)C(=O)N1CC[C@@H](C)C[C@@H]1C(=O)[O-] ZINC000261906656 296209458 /nfs/dbraw/zinc/20/94/58/296209458.db2.gz PPIZFTJPWXYGGP-YRGRVCCFSA-N -1 0 316.357 2.037 10 30 DEEERM CCCCOc1ccc([C@H]2NC(=S)NC([O-])=C2C#N)cc1 ZINC000059378558 184137967 /nfs/dbraw/zinc/13/79/67/184137967.db2.gz RGYYUGDYIZNWGS-QWHCGFSZSA-N -1 0 303.387 2.051 10 30 DEEERM C[C@@H](CC#N)N(C)CC(=O)Nc1cc(C(=O)[O-])ccc1Cl ZINC000063087203 184269528 /nfs/dbraw/zinc/26/95/28/184269528.db2.gz AGPLIJVKBGYGEL-VIFPVBQESA-N -1 0 309.753 2.211 10 30 DEEERM C[C@@H](CC#N)N(C)C(=O)N1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000063097605 184270682 /nfs/dbraw/zinc/27/06/82/184270682.db2.gz 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C=C[C@@H]1OCC[C@H]1CNC(=O)[C@@](C)(CC(=O)[O-])c1ccsc1 ZINC000634843110 406311163 /nfs/dbraw/zinc/31/11/63/406311163.db2.gz DRYHDZKVEUTDMF-RBOXIYTFSA-N -1 0 323.414 2.188 10 30 DEEERM C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1ccc(C2CC2)cc1 ZINC000570375626 406383431 /nfs/dbraw/zinc/38/34/31/406383431.db2.gz CTTVWWWWPFWFMC-CYBMUJFWSA-N -1 0 309.387 2.262 10 30 DEEERM C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1cc(C)ccc1Cl ZINC000570375796 406383469 /nfs/dbraw/zinc/38/34/69/406383469.db2.gz OIIJILZGKOJTCM-SNVBAGLBSA-N -1 0 317.794 2.346 10 30 DEEERM C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1ccc(Cl)s1 ZINC000562982467 333008970 /nfs/dbraw/zinc/00/89/70/333008970.db2.gz MCDOZZHOIHUMLM-SSDOTTSWSA-N -1 0 309.796 2.099 10 30 DEEERM C[C@@H](CN(C)C(=O)N[C@H](CCC#N)c1ccccc1)C(=O)[O-] ZINC000263274315 533719541 /nfs/dbraw/zinc/71/95/41/533719541.db2.gz SBEGGFBTZIPPHQ-GXTWGEPZSA-N -1 0 303.362 2.394 10 30 DEEERM C=C[C@H](CC(=O)NC1(c2nnn[n-]2)CCCC1)c1ccccc1 ZINC000340172138 527576469 /nfs/dbraw/zinc/57/64/69/527576469.db2.gz 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C=C(C)C[C@H](C)C(=O)N[C@@H](Cc1cccc(OC)c1)C(=O)[O-] ZINC000630242046 367553917 /nfs/dbraw/zinc/55/39/17/367553917.db2.gz DLIHLDWCICMCNW-WFASDCNBSA-N -1 0 305.374 2.409 10 30 DEEERM C=C[C@@H](CC(=O)NC[C@@]1(C(=O)[O-])CCCOC1)c1ccccc1 ZINC000630338463 367599868 /nfs/dbraw/zinc/59/98/68/367599868.db2.gz OQCGFPFULOGMSS-KSSFIOAISA-N -1 0 317.385 2.344 10 30 DEEERM C=C(C)C[C@@H](NC(=O)c1cccc(NC(=O)C2CC2)c1)C(=O)[O-] ZINC000630316340 367589405 /nfs/dbraw/zinc/58/94/05/367589405.db2.gz BPBBSHFXXXXVOI-CQSZACIVSA-N -1 0 316.357 2.184 10 30 DEEERM C=C(C)C[C@H](NC(=O)c1cccc([C@@H]2CCOC2)c1)C(=O)[O-] ZINC000630320292 367590252 /nfs/dbraw/zinc/59/02/52/367590252.db2.gz SLXAKGZKQVYHDO-CABCVRRESA-N -1 0 303.358 2.340 10 30 DEEERM C=C(C)C[C@H](NC(=O)NCc1ccccc1COC)C(=O)[O-] ZINC000630470241 367669217 /nfs/dbraw/zinc/66/92/17/367669217.db2.gz TUOHTHKOKOZOEB-AWEZNQCLSA-N -1 0 306.362 2.052 10 30 DEEERM C=C(C)C[C@@H](NC(=O)N[C@@H]1CCc2c1cccc2OC)C(=O)[O-] ZINC000630475052 367670825 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C[C@@H](c1cccc(Br)c1)n1cc(C#N)c(=O)[n-]c1=O ZINC000094343107 193362643 /nfs/dbraw/zinc/36/26/43/193362643.db2.gz DBQMCWFZQJLXRG-QMMMGPOBSA-N -1 0 320.146 2.192 10 30 DEEERM C=C(Br)CNC(=O)NCC1CCC(C(=O)[O-])CC1 ZINC000097470432 193723578 /nfs/dbraw/zinc/72/35/78/193723578.db2.gz MDQBQSBFVBSZNF-UHFFFAOYSA-N -1 0 319.199 2.085 10 30 DEEERM Cc1c(C#N)c(=O)n(Cc2ccco2)c([O-])c1C(=O)c1ccco1 ZINC000038619151 183004379 /nfs/dbraw/zinc/00/43/79/183004379.db2.gz YCNHOCLFMWWDHW-UHFFFAOYSA-N -1 0 324.292 2.199 10 30 DEEERM CSc1[n-]c(=O)c(C(=O)NCC2(SC)CC2)cc1C#N ZINC000447616267 533077141 /nfs/dbraw/zinc/07/71/41/533077141.db2.gz XAGHUVMHSPHKTE-UHFFFAOYSA-N -1 0 309.416 2.006 10 30 DEEERM N#Cc1cc([N+](=O)[O-])ccc1[N-]C(=O)c1nnc(Cl)s1 ZINC000157205071 197170101 /nfs/dbraw/zinc/17/01/01/197170101.db2.gz GWTJMPQFEYSFJD-UHFFFAOYSA-N -1 0 309.694 2.224 10 30 DEEERM C=CCC[C@@H](NS(=O)(=O)Cc1ccc(C)c(C)c1)C(=O)[O-] ZINC000519776350 406252037 /nfs/dbraw/zinc/25/20/37/406252037.db2.gz 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ZINC000262070560 526554974 /nfs/dbraw/zinc/55/49/74/526554974.db2.gz AGPZROJDDPALGM-CQSZACIVSA-N -1 0 318.373 2.141 10 30 DEEERM C=CCCO[C@@H](C)C(=O)N[C@H](C)c1nc(C)c(C(=O)[O-])s1 ZINC000237406121 527383430 /nfs/dbraw/zinc/38/34/30/527383430.db2.gz LMXIYCVBHAYYAW-ZJUUUORDSA-N -1 0 312.391 2.308 10 30 DEEERM C=CCC[C@@H](NC(=O)[C@H](C)Oc1ccc(F)c(F)c1)C(=O)[O-] ZINC000263039386 527444607 /nfs/dbraw/zinc/44/46/07/527444607.db2.gz ZOMPGFVUBPSNLY-TVQRCGJNSA-N -1 0 313.300 2.268 10 30 DEEERM C=CCC[C@H](NC(=O)c1cc2cc(OC)ccc2[nH]1)C(=O)[O-] ZINC000263536738 527482185 /nfs/dbraw/zinc/48/21/85/527482185.db2.gz OXCHSSJEIUZVCB-ZDUSSCGKSA-N -1 0 302.330 2.326 10 30 DEEERM C[C@@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)Cc2ccc(C#N)cc2)C1 ZINC000177713381 623728775 /nfs/dbraw/zinc/72/87/75/623728775.db2.gz VDQZZVQWEXGGEV-IUODEOHRSA-N -1 0 320.414 2.331 10 30 DEEERM C=CCOCCCC(=O)[N-]S(=O)(=O)[C@H](C)c1ccccc1 ZINC000744165879 638197993 /nfs/dbraw/zinc/19/79/93/638197993.db2.gz QNBIZEUTHJUNQE-CYBMUJFWSA-N -1 0 311.403 2.176 10 30 DEEERM COc1ccc2nc(C([O-])=C(C#N)C(=O)N3CCCC3)ccc2c1 ZINC000179975648 648443233 /nfs/dbraw/zinc/44/32/33/648443233.db2.gz ZNQYQMPTIIDVBW-CQSZACIVSA-N -1 0 323.352 2.188 10 30 DEEERM N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCc2ccccc21 ZINC000181290767 648607503 /nfs/dbraw/zinc/60/75/03/648607503.db2.gz DHJKOSAUSDSTJM-CQSZACIVSA-N -1 0 320.414 2.246 10 30 DEEERM C=CCOCCCC(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000076759679 683945767 /nfs/dbraw/zinc/94/57/67/683945767.db2.gz UQHOFMQPNLVHGQ-UHFFFAOYSA-N -1 0 322.386 2.327 10 30 DEEERM N#Cc1ccc(CS(=O)(=O)[N-]C(=O)C[C@H]2CCCCO2)cc1 ZINC000088800204 684018573 /nfs/dbraw/zinc/01/85/73/684018573.db2.gz QRMADGMQLFNCMJ-CQSZACIVSA-N -1 0 322.386 2.304 10 30 DEEERM CCOc1cc(C([O-])=C(C#N)C(=O)c2nccn2C)ccc1C ZINC000122522462 684116545 /nfs/dbraw/zinc/11/65/45/684116545.db2.gz NWGVBPUIQPCGRE-CYBMUJFWSA-N -1 0 311.341 2.333 10 30 DEEERM COc1cc(CN=Nc2nnn[n-]2)ccc1OCCC(C)C ZINC000250592033 685190398 /nfs/dbraw/zinc/19/03/98/685190398.db2.gz LMAZMENBVDDSGB-UHFFFAOYSA-N -1 0 304.354 2.079 10 30 DEEERM C=CC[C@@H]1CCCC[C@@H]1NC(=O)NCCSCC(=O)[O-] ZINC000692228283 976407632 /nfs/dbraw/zinc/40/76/32/976407632.db2.gz XKJIUEDNHNNSDT-NEPJUHHUSA-N -1 0 300.424 2.238 10 30 DEEERM C[C@@]1(CNS(=O)(=O)c2cccc(F)c2C#N)CC1(F)F ZINC000701775648 1086383766 /nfs/dbraw/zinc/38/37/66/1086383766.db2.gz OUGHLVGOUBLFNE-NSHDSACASA-N -1 0 304.293 2.021 10 30 DEEERM C#CCN(CC(=O)[O-])C(=O)/C=C/c1ccccc1Br ZINC000092479223 185320949 /nfs/dbraw/zinc/32/09/49/185320949.db2.gz OWDOWWPIKBELDG-BQYQJAHWSA-N -1 0 322.158 2.009 10 30 DEEERM CCn1cnc(S(=O)(=O)[N-]c2cc(Cl)ccc2C#N)c1 ZINC000092910146 185348601 /nfs/dbraw/zinc/34/86/01/185348601.db2.gz QVKQMIJNHUTELM-UHFFFAOYSA-N -1 0 310.766 2.229 10 30 DEEERM CN(CC#Cc1ccccc1)Cc1nc(=O)c2sccc2[n-]1 ZINC000192191927 529823006 /nfs/dbraw/zinc/82/30/06/529823006.db2.gz XXWDCZRXMGUCMJ-UHFFFAOYSA-N -1 0 309.394 2.468 10 30 DEEERM Cc1ccc(C#N)cc1NC(=O)N1[C@@H](C)SC[C@H]1C(=O)[O-] ZINC000111447841 185604605 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C=C[C@H](Nc1cccc(I)c1)C(=O)[O-] ZINC000301019338 356391100 /nfs/dbraw/zinc/39/11/00/356391100.db2.gz JKFWNEHSGSWSBD-VIFPVBQESA-N -1 0 303.099 2.342 10 30 DEEERM C=CCC[C@@H](NC(=O)c1c([O-])cc(F)cc1F)C(=O)OCC ZINC000590882579 357634670 /nfs/dbraw/zinc/63/46/70/357634670.db2.gz UIRJDVHMBFCYDG-LLVKDONJSA-N -1 0 313.300 2.298 10 30 DEEERM C=CCOCCCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000598207518 359122706 /nfs/dbraw/zinc/12/27/06/359122706.db2.gz HMVQTCQPMNCRTG-UHFFFAOYSA-N -1 0 314.725 2.276 10 30 DEEERM C=C(C)C[C@@H](NC(=O)c1cc(F)c([O-])c(Cl)c1)C(=O)OC ZINC000601788929 360151474 /nfs/dbraw/zinc/15/14/74/360151474.db2.gz YYWKHUXBMJYMMS-LLVKDONJSA-N -1 0 315.728 2.422 10 30 DEEERM C=CC(C)(C)CCNC(=O)Nc1ccc2c(c1)C(=O)NC2=O ZINC000629427723 367197509 /nfs/dbraw/zinc/19/75/09/367197509.db2.gz PFHWMJLFIRSNAJ-UHFFFAOYSA-N -1 0 301.346 2.294 10 30 DEEERM C=CCC[C@H](NC(=O)c1cn(C)nc1-c1ccc(C)o1)C(=O)[O-] ZINC000630183194 367521083 /nfs/dbraw/zinc/52/10/83/367521083.db2.gz 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C=C(C)C[C@H](NC(=O)NCc1cc(OC)ccc1F)C(=O)[O-] ZINC000630482612 367677530 /nfs/dbraw/zinc/67/75/30/367677530.db2.gz FPDJACSGUAHIOG-ZDUSSCGKSA-N -1 0 310.325 2.053 10 30 DEEERM C=CCCC(C)(C)CNC(=O)N[C@@]1(C(=O)[O-])CCSC1 ZINC000630494259 367685915 /nfs/dbraw/zinc/68/59/15/367685915.db2.gz GWQBCXJGSVKHSH-AWEZNQCLSA-N -1 0 300.424 2.238 10 30 DEEERM C=CCCC(C)(C)CNC(=O)N1C[C@H](OC)C[C@]1(C)C(=O)[O-] ZINC000630493701 367686093 /nfs/dbraw/zinc/68/60/93/367686093.db2.gz CAXPJSWOQJBHDE-MLGOLLRUSA-N -1 0 312.410 2.252 10 30 DEEERM C=CC[C@H](C)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])N1Cc1ccccc1 ZINC000630664236 367781413 /nfs/dbraw/zinc/78/14/13/367781413.db2.gz KRXFZPIJLWOHHP-IMJJTQAJSA-N -1 0 316.401 2.185 10 30 DEEERM COC(=O)c1sc(N=NCc2ccc(C(=O)[O-])cc2)nc1C ZINC000036046578 182793727 /nfs/dbraw/zinc/79/37/27/182793727.db2.gz DPCVKKZIBGJJCO-CHHVJCJISA-N -1 0 319.342 2.382 10 30 DEEERM CSc1[n-]c(=O)c(C(=O)N2CC[C@H](C3CC3)C2)cc1C#N ZINC000536549555 284955665 /nfs/dbraw/zinc/95/56/65/284955665.db2.gz 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ZINC000805917789 643827005 /nfs/dbraw/zinc/82/70/05/643827005.db2.gz ZDFBZTZJIKAGCC-UHFFFAOYSA-N -1 0 312.435 2.343 10 30 DEEERM C=C(C)C[C@@H](C)C(=O)[N-]S(=O)(=O)CCc1scnc1C ZINC000803027191 645597601 /nfs/dbraw/zinc/59/76/01/645597601.db2.gz RNGFLTNNUWCPEQ-SNVBAGLBSA-N -1 0 316.448 2.042 10 30 DEEERM N#CCC1(CS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)CC1 ZINC000088255913 185243983 /nfs/dbraw/zinc/24/39/83/185243983.db2.gz USKURTBMQAHQIB-UHFFFAOYSA-N -1 0 307.371 2.171 10 30 DEEERM CCCOC(=O)c1ccc([N-]S(=O)(=O)[C@@H](C#N)CC)cc1 ZINC000088476903 185252463 /nfs/dbraw/zinc/25/24/63/185252463.db2.gz TYAZVWNVLBTMQY-CYBMUJFWSA-N -1 0 310.375 2.297 10 30 DEEERM C#CCN(CC(=O)[O-])C(=O)/C=C/c1cccc(Br)c1 ZINC000092476613 185320991 /nfs/dbraw/zinc/32/09/91/185320991.db2.gz WMWLTBAXWIEVBD-VOTSOKGWSA-N -1 0 322.158 2.009 10 30 DEEERM C#CCN(CC(=O)[O-])C(=O)c1ncc(Cl)c(Cl)c1Cl ZINC000092478399 185321142 /nfs/dbraw/zinc/32/11/42/185321142.db2.gz DCIFEBZWODYCRI-UHFFFAOYSA-N -1 0 321.547 2.202 10 30 DEEERM C#C[C@@H](C)NC(=O)Nc1c(Br)cccc1C(=O)[O-] ZINC000123900831 185854471 /nfs/dbraw/zinc/85/44/71/185854471.db2.gz QVSXDHYKSRKCIG-SSDOTTSWSA-N -1 0 311.135 2.291 10 30 DEEERM C#CC[C@@H](NC(=O)c1sc(-c2ccsc2)nc1C)C(=O)[O-] ZINC000149950874 186053727 /nfs/dbraw/zinc/05/37/27/186053727.db2.gz LLKBVSSUGBDTAF-SNVBAGLBSA-N -1 0 320.395 2.386 10 30 DEEERM C=CC[C@H](NC(=O)c1cc2c(nc3sccn23)s1)C(=O)[O-] ZINC000150028224 186054262 /nfs/dbraw/zinc/05/42/62/186054262.db2.gz LPHNSLNGUZXHOG-ZETCQYMHSA-N -1 0 321.383 2.370 10 30 DEEERM C=CC[C@@H](Nc1ccc(S(=O)(=O)C(F)F)cc1)C(=O)[O-] ZINC000159648792 186132907 /nfs/dbraw/zinc/13/29/07/186132907.db2.gz VVOKBIZJNOXUDN-SNVBAGLBSA-N -1 0 305.302 2.124 10 30 DEEERM N#Cc1cccc([N-]S(=O)(=O)c2cccc(F)c2C#N)c1 ZINC000070394118 354884199 /nfs/dbraw/zinc/88/41/99/354884199.db2.gz BVGYJQPHCXAYGX-UHFFFAOYSA-N -1 0 301.302 2.370 10 30 DEEERM Cc1ccn2ncc(C(=O)[N-]S(=O)(=O)C3CCCCC3)c2n1 ZINC000076100444 191579726 /nfs/dbraw/zinc/57/97/26/191579726.db2.gz ZKBQUDGRAYRJIB-UHFFFAOYSA-N -1 0 322.390 2.005 10 30 DEEERM N#Cc1cc(Cl)c(I)cc1CC(=O)[O-] ZINC000306640534 356404430 /nfs/dbraw/zinc/40/44/30/356404430.db2.gz KEQDOXRZOPMXNC-UHFFFAOYSA-N -1 0 321.501 2.443 10 30 DEEERM N#Cc1c(Cl)cc(I)cc1CC(=O)[O-] ZINC000306715752 356405215 /nfs/dbraw/zinc/40/52/15/356405215.db2.gz FOWSVKMVEOHIJT-UHFFFAOYSA-N -1 0 321.501 2.443 10 30 DEEERM Cc1ccc(S(=O)(=O)[N-]C(=O)n2cnc3ccccc32)cc1 ZINC000005929715 181297110 /nfs/dbraw/zinc/29/71/10/181297110.db2.gz RPZNEVGDLGGCAC-UHFFFAOYSA-N -1 0 315.354 2.496 10 30 DEEERM C=C(C)C[C@H](NC(=O)N[C@@H]1CCC[C@@H](SC)C1)C(=O)[O-] ZINC000600943467 359867117 /nfs/dbraw/zinc/86/71/17/359867117.db2.gz BSHXGPCOYLXSPZ-UTUOFQBUSA-N -1 0 300.424 2.379 10 30 DEEERM CSc1[n-]c(=O)c(C(=O)N2CCCOC(C)(C)C2)cc1C#N ZINC000609772606 361338378 /nfs/dbraw/zinc/33/83/78/361338378.db2.gz VPPCTKUCGHRGPD-UHFFFAOYSA-N -1 0 321.402 2.022 10 30 DEEERM O=C([N-]CC#CCOc1cccc2cccnc21)C(F)(F)F ZINC000090743082 192927184 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C=C(C)C[C@@H](NC(=O)c1cc(CC(C)C)[nH]c(=O)c1)C(=O)[O-] ZINC000630320448 367591510 /nfs/dbraw/zinc/59/15/10/367591510.db2.gz WRSJURMQODSBJY-CYBMUJFWSA-N -1 0 306.362 2.135 10 30 DEEERM C=C(C)C[C@@H](NS(=O)(=O)Cc1ccccc1Cl)C(=O)[O-] ZINC000630438535 367651506 /nfs/dbraw/zinc/65/15/06/367651506.db2.gz QXFHAJHDEYQTJB-GFCCVEGCSA-N -1 0 317.794 2.179 10 30 DEEERM C=C(C)C[C@H](NC(=O)NCCOc1ccc(C)cc1)C(=O)[O-] ZINC000630469601 367667781 /nfs/dbraw/zinc/66/77/81/367667781.db2.gz BRAVBSCPRNVTMX-AWEZNQCLSA-N -1 0 306.362 2.092 10 30 DEEERM C=C(C)C[C@H](NC(=O)NCc1ccc(OCC)c(F)c1)C(=O)[O-] ZINC000630475608 367671434 /nfs/dbraw/zinc/67/14/34/367671434.db2.gz JBULJVRLNRWDNK-ZDUSSCGKSA-N -1 0 324.352 2.443 10 30 DEEERM C=C(C)C[C@H](NC(=O)NCCc1ccccc1OCC)C(=O)[O-] ZINC000630476117 367671999 /nfs/dbraw/zinc/67/19/99/367671999.db2.gz NOVIIGZJIIAVRC-AWEZNQCLSA-N -1 0 320.389 2.346 10 30 DEEERM C=C(C)C[C@@H](NC(=O)NC[C@H](C)c1ncc(C)s1)C(=O)[O-] ZINC000630479792 367674222 /nfs/dbraw/zinc/67/42/22/367674222.db2.gz WDHVLPVHUDUAKH-GXSJLCMTSA-N -1 0 311.407 2.274 10 30 DEEERM C=CCCC(C)(C)CNC(=O)N[C@@](CC)(COC)C(=O)[O-] ZINC000630493719 367685930 /nfs/dbraw/zinc/68/59/30/367685930.db2.gz CIMHVHJPINVFDD-HNNXBMFYSA-N -1 0 300.399 2.158 10 30 DEEERM C=C(C)C[C@H](NC(=O)NCC(C)(C)[C@@H]1CCCCO1)C(=O)[O-] ZINC000630494896 367686559 /nfs/dbraw/zinc/68/65/59/367686559.db2.gz RPWZVPJWRAICHX-STQMWFEESA-N -1 0 312.410 2.300 10 30 DEEERM C=C(C)CCNC(=O)[C@H]1CC[C@H](C(=O)[O-])N1Cc1ccccc1 ZINC000630650952 367774145 /nfs/dbraw/zinc/77/41/45/367774145.db2.gz RFPMUSVICVXSFP-HZPDHXFCSA-N -1 0 316.401 2.187 10 30 DEEERM Cc1nc(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])ccc1C#N ZINC000262048678 203183981 /nfs/dbraw/zinc/18/39/81/203183981.db2.gz FEERCEXAJKCWHF-KGLIPLIRSA-N -1 0 315.373 2.415 10 30 DEEERM Cc1nc(C(=O)N[C@@H]2CCCCCC[C@@H]2C(=O)[O-])ccc1C#N ZINC000262048682 203185020 /nfs/dbraw/zinc/18/50/20/203185020.db2.gz FEERCEXAJKCWHF-UONOGXRCSA-N -1 0 315.373 2.415 10 30 DEEERM C=CC[C@@H](NC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)[O-] ZINC000159818697 197366556 /nfs/dbraw/zinc/36/65/56/197366556.db2.gz ITNVUOPQNSIHII-SECBINFHSA-N -1 0 313.697 2.399 10 30 DEEERM C=CCn1c([O-])c(C(=O)c2ccc(C)cc2)c(C)c(C#N)c1=O ZINC000038616860 183004631 /nfs/dbraw/zinc/00/46/31/183004631.db2.gz ILNRNOZGKPVDCM-UHFFFAOYSA-N -1 0 308.337 2.459 10 30 DEEERM CC[C@H](C#N)S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1OC ZINC000043543313 183370445 /nfs/dbraw/zinc/37/04/45/183370445.db2.gz DMKREJULWXRCHX-MRVPVSSYSA-N -1 0 317.750 2.123 10 30 DEEERM COc1ccc(/C(CNC(=O)OC(C)(C)C)=N\[O-])cc1OC ZINC000103473005 224554494 /nfs/dbraw/zinc/55/44/94/224554494.db2.gz ZJXCKPDULNUMMF-BOPFTXTBSA-N -1 0 310.350 2.407 10 30 DEEERM COCC[C@@H](Nc1cc(Br)ccc1C#N)C(=O)[O-] ZINC000122921745 195520609 /nfs/dbraw/zinc/52/06/09/195520609.db2.gz ZAZNCQGSYLDCFG-SNVBAGLBSA-N -1 0 313.151 2.222 10 30 DEEERM C[C@@H]1CN(c2cc(Br)ccc2C#N)C[C@@H]1C(=O)[O-] ZINC000122941579 195523628 /nfs/dbraw/zinc/52/36/28/195523628.db2.gz 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C#CCOc1ccc(NC(=O)C[C@]2(C(=O)[O-])CCSC2)cc1 ZINC000731040517 647441143 /nfs/dbraw/zinc/44/11/43/647441143.db2.gz WYXPCIFTIHYGFL-MRXNPFEDSA-N -1 0 319.382 2.235 10 30 DEEERM O=C([N-]S(=O)(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000048595672 683917701 /nfs/dbraw/zinc/91/77/01/683917701.db2.gz QRIIQDSZKIFGCC-UHFFFAOYSA-N -1 0 320.326 2.429 10 30 DEEERM Cc1nn(C)c(C)c1CC/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000193115124 685032870 /nfs/dbraw/zinc/03/28/70/685032870.db2.gz RYUBAVAJUWBNNF-CXUHLZMHSA-N -1 0 302.334 2.312 10 30 DEEERM C=CCC(C)(C)C(=O)Nc1ccc(OCc2nnn[n-]2)cc1 ZINC000340389495 1140281784 /nfs/dbraw/zinc/28/17/84/1140281784.db2.gz NPCHRTLDIRWFKF-UHFFFAOYSA-N -1 0 301.350 2.320 10 30 DEEERM N#Cc1ccc(NC(=O)CSCC2(CC(=O)[O-])CC2)cc1 ZINC000088111490 185239736 /nfs/dbraw/zinc/23/97/36/185239736.db2.gz ZNLDYJZGRJAUAS-UHFFFAOYSA-N -1 0 304.371 2.485 10 30 DEEERM COc1ccc(C[S@@](=O)CC2(CC(=O)[O-])CC2)cc1C#N ZINC000088113802 185239809 /nfs/dbraw/zinc/23/98/09/185239809.db2.gz 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C=C(C)C[C@H](NC(=O)Nc1ccc2c(c1)CCOC2)C(=O)[O-] ZINC000630548408 367721294 /nfs/dbraw/zinc/72/12/94/367721294.db2.gz FYTREKWYJKBFBS-AWEZNQCLSA-N -1 0 304.346 2.300 10 30 DEEERM C=CCS(=O)(=O)[N-]c1nc(-c2ccc(F)cc2N)cs1 ZINC000093938402 193330653 /nfs/dbraw/zinc/33/06/53/193330653.db2.gz HTIOYUANWYMNEU-UHFFFAOYSA-N -1 0 313.379 2.459 10 30 DEEERM C[C@@](NC(=O)Nc1ccc(C#N)cc1)(C(=O)[O-])C(F)(F)F ZINC000094220708 193350181 /nfs/dbraw/zinc/35/01/81/193350181.db2.gz FDJHOQMCGPYMSB-LLVKDONJSA-N -1 0 301.224 2.085 10 30 DEEERM C#CC[C@@H](NC(=O)N[C@H](C)c1ccc(Cl)s1)C(=O)[O-] ZINC000161747728 197515158 /nfs/dbraw/zinc/51/51/58/197515158.db2.gz PARVVMQTILJCDT-HTQZYQBOSA-N -1 0 300.767 2.238 10 30 DEEERM C=C(Br)CS(=O)(=O)c1ccc(C)c(C(=O)[O-])c1 ZINC000037681777 182918567 /nfs/dbraw/zinc/91/85/67/182918567.db2.gz ORJUBNGMQBCGPW-UHFFFAOYSA-N -1 0 319.176 2.376 10 30 DEEERM C[C@H](C#N)CN(C)C(=O)N(CC(=O)[O-])c1cccc(Cl)c1 ZINC000042461899 183272773 /nfs/dbraw/zinc/27/27/73/183272773.db2.gz 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