smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1cnc(N2CCN(C3CCCC3)CC2)c(Cl)c1 ZINC000236385376 721856656 /nfs/dbraw/zinc/85/66/56/721856656.db2.gz HXWCXZURIZNJGG-UHFFFAOYSA-N 0 1 280.803 2.382 10 0 CEAEMN Cc1cccc(S(=O)(=O)[C@@H]2Cc3ccccc3[C@H]2N)c1 ZINC000081986552 177913535 /nfs/dbraw/zinc/91/35/35/177913535.db2.gz WVLHDMUIGPIMNF-HZPDHXFCSA-N 0 1 287.384 2.393 10 0 CEAEMN C[N@@H+]1C[C@@H](c2ccccc2)CC12CCN(CC(=O)[O-])CC2 ZINC000095519559 185002419 /nfs/dbraw/zinc/00/24/19/185002419.db2.gz UCOCJIDVHJOHOF-HNNXBMFYSA-N 0 1 288.391 2.025 10 0 CEAEMN C[N@H+]1C[C@@H](c2ccccc2)CC12CCN(CC(=O)[O-])CC2 ZINC000095519559 185002420 /nfs/dbraw/zinc/00/24/20/185002420.db2.gz UCOCJIDVHJOHOF-HNNXBMFYSA-N 0 1 288.391 2.025 10 0 CEAEMN COCc1nc(COc2ccccc2)sc1CN ZINC000082445514 178022462 /nfs/dbraw/zinc/02/24/62/178022462.db2.gz WPCSPRMAPSFVJG-UHFFFAOYSA-N 0 1 264.350 2.327 10 0 CEAEMN O=C([O-])c1sccc1C[N@H+]1CCCSCC1 ZINC000082501705 178066084 /nfs/dbraw/zinc/06/60/84/178066084.db2.gz ULFMDJMKQFHGCB-UHFFFAOYSA-N 0 1 257.380 2.385 10 0 CEAEMN Nc1c[nH+]c(NCCc2ccccc2)c(C(=O)[O-])c1 ZINC000082567192 178097330 /nfs/dbraw/zinc/09/73/30/178097330.db2.gz OOFDONONOSPPNL-UHFFFAOYSA-N 0 1 257.293 2.017 10 0 CEAEMN CCOC(=O)c1[nH]nc2ncc(C(F)(F)F)cc21 ZINC000095830981 185029958 /nfs/dbraw/zinc/02/99/58/185029958.db2.gz VNCFURITHGARKY-UHFFFAOYSA-N 0 1 259.187 2.153 10 0 CEAEMN CCO[C@H]1C[C@@H](N(C)CC(=O)N2CCCC2)C12CCCC2 ZINC000125653679 187194878 /nfs/dbraw/zinc/19/48/78/187194878.db2.gz BQGHMCYDEOMTGT-CABCVRRESA-N 0 1 294.439 2.278 10 0 CEAEMN Cc1nc2c([nH]1)CC[C@H](C(=O)N1CCCCCC1)C2 ZINC000220574348 539258316 /nfs/dbraw/zinc/25/83/16/539258316.db2.gz UKEYZAZPAJVCBP-LBPRGKRZSA-N 0 1 261.369 2.226 10 0 CEAEMN COC(=O)C1=C(O)CC[C@@](C#N)(c2cccc(C)c2)C1 ZINC000039251553 343435839 /nfs/dbraw/zinc/43/58/39/343435839.db2.gz URLCXVWWAXXBLP-CZUORRHYSA-N 0 1 271.316 2.299 10 0 CEAEMN CC(C)n1nnnc1CN1CCCC(C)(C)CC1 ZINC000127014986 187276276 /nfs/dbraw/zinc/27/62/76/187276276.db2.gz YWIUGTYXUUYOMJ-UHFFFAOYSA-N 0 1 251.378 2.266 10 0 CEAEMN CCCN(C(=O)c1[nH]nc2ccc(N)cc21)C(C)C ZINC000048278016 362253005 /nfs/dbraw/zinc/25/30/05/362253005.db2.gz BIVJJXJQPMLOLU-UHFFFAOYSA-N 0 1 260.341 2.406 10 0 CEAEMN Nc1nc(NC2CC[NH+](Cc3ccccc3)CC2)cc[nH+]1 ZINC000128262723 344335416 /nfs/dbraw/zinc/33/54/16/344335416.db2.gz KHDNZZFBIJGVER-UHFFFAOYSA-N 0 1 283.379 2.135 10 0 CEAEMN c1cc(CCN2CCCC3(C2)OCCO3)cs1 ZINC000134009159 344371205 /nfs/dbraw/zinc/37/12/05/344371205.db2.gz RYILFTBUCZRXQR-UHFFFAOYSA-N 0 1 253.367 2.130 10 0 CEAEMN C[C@H](c1ccc2c(c1)OCCO2)[N@@H+](C)CCCC(=O)[O-] ZINC000083662821 178672265 /nfs/dbraw/zinc/67/22/65/178672265.db2.gz CKYQRFBVGQPUGN-LLVKDONJSA-N 0 1 279.336 2.315 10 0 CEAEMN NC(=O)C[C@H](N)c1cc(Br)c(Cl)s1 ZINC000227904712 344557550 /nfs/dbraw/zinc/55/75/50/344557550.db2.gz IVACEXZSSGNYMR-BYPYZUCNSA-N 0 1 283.578 2.039 10 0 CEAEMN O=C([O-])C[C@@H]1CCC[N@H+]1C[C@@H]1CCC2(CCCC2)O1 ZINC000229358191 344566827 /nfs/dbraw/zinc/56/68/27/344566827.db2.gz OLQSIHRCXCRSHL-STQMWFEESA-N 0 1 267.369 2.417 10 0 CEAEMN O=C(Cc1[nH]nc2ccccc21)N[C@H]1COc2ccccc21 ZINC000050629893 362423726 /nfs/dbraw/zinc/42/37/26/362423726.db2.gz BQQPMDPQDYKMKV-HNNXBMFYSA-N 0 1 293.326 2.355 10 0 CEAEMN c1nnsc1N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000232291822 344577320 /nfs/dbraw/zinc/57/73/20/344577320.db2.gz XRQAOTKKKHVEDN-LBPRGKRZSA-N 0 1 260.366 2.225 10 0 CEAEMN c1nnsc1N[C@H]1CCN(Cc2ccccc2)C1 ZINC000232291822 344577322 /nfs/dbraw/zinc/57/73/22/344577322.db2.gz XRQAOTKKKHVEDN-LBPRGKRZSA-N 0 1 260.366 2.225 10 0 CEAEMN CC[C@@H]1CCC[N@@H+](CC2(O)CCC(C(=O)[O-])CC2)C1 ZINC000233919022 344582860 /nfs/dbraw/zinc/58/28/60/344582860.db2.gz NZDAHGPMORKPFK-DNOWBOINSA-N 0 1 269.385 2.114 10 0 CEAEMN O=C1NCCC[C@H]1NCc1ccc(-c2ccc(F)cc2)o1 ZINC000050394724 362417657 /nfs/dbraw/zinc/41/76/57/362417657.db2.gz APNRZUVZQNFOOU-CQSZACIVSA-N 0 1 288.322 2.454 10 0 CEAEMN OCCC[C@@H]1CCCN1Cc1nnc(-c2ccco2)o1 ZINC000052761952 362474242 /nfs/dbraw/zinc/47/42/42/362474242.db2.gz ICEYFULRWGGCJT-NSHDSACASA-N 0 1 277.324 2.067 10 0 CEAEMN COc1cccc(C[N@H+](C)Cc2oncc2C(=O)[O-])c1 ZINC000312452585 344738849 /nfs/dbraw/zinc/73/88/49/344738849.db2.gz OTXVFNJVNPGBEL-UHFFFAOYSA-N 0 1 276.292 2.013 10 0 CEAEMN COc1cccc(C[N@@H+](C)Cc2oncc2C(=O)[O-])c1 ZINC000312452585 344738850 /nfs/dbraw/zinc/73/88/50/344738850.db2.gz OTXVFNJVNPGBEL-UHFFFAOYSA-N 0 1 276.292 2.013 10 0 CEAEMN C[N@H+](Cc1oncc1C(=O)[O-])CC1CCCCC1 ZINC000306104506 344711977 /nfs/dbraw/zinc/71/19/77/344711977.db2.gz RMULYZLTNZJBEA-UHFFFAOYSA-N 0 1 252.314 2.385 10 0 CEAEMN Cc1cccc(CC[N@H+]2C[C@@H]3CCC[C@H]3[C@H]2C(=O)[O-])n1 ZINC000399828778 344859382 /nfs/dbraw/zinc/85/93/82/344859382.db2.gz IEDUSCYMFTWPHJ-CFVMTHIKSA-N 0 1 274.364 2.118 10 0 CEAEMN COc1ccc(OC)c([C@H](N)C[S@](=O)C2CCCC2)c1 ZINC000084051542 178779180 /nfs/dbraw/zinc/77/91/80/178779180.db2.gz RZKQVWKGBUEKQQ-JLTOFOAXSA-N 0 1 297.420 2.395 10 0 CEAEMN C[C@H]1CCCC[N@H+]1Cc1ccc(S(=O)(=O)[O-])cc1 ZINC000058824807 362640762 /nfs/dbraw/zinc/64/07/62/362640762.db2.gz KVTQCPCUAMXFRG-NSHDSACASA-N 0 1 269.366 2.308 10 0 CEAEMN CCc1nnsc1[C@@H](N)[C@H]1CCc2cccnc21 ZINC000097305051 185581828 /nfs/dbraw/zinc/58/18/28/185581828.db2.gz UETVYCSSHUGZMN-KOLCDFICSA-N 0 1 260.366 2.225 10 0 CEAEMN CCOc1cncc([C@H](NC)c2cc(CC)nn2C)c1 ZINC000097381171 185595003 /nfs/dbraw/zinc/59/50/03/185595003.db2.gz XERLJSSLNGNTSK-HNNXBMFYSA-N 0 1 274.368 2.085 10 0 CEAEMN Cc1ccc([C@@H](N)c2c(Br)cnn2C)c(C)n1 ZINC000097461371 185610463 /nfs/dbraw/zinc/61/04/63/185610463.db2.gz NBQDLLMWGSYMLP-LLVKDONJSA-N 0 1 295.184 2.243 10 0 CEAEMN C[C@H](N[C@@H]1CCNC1=O)c1ccc(F)c(Cl)c1 ZINC000179064819 232388221 /nfs/dbraw/zinc/38/82/21/232388221.db2.gz MMYRFQKYUYDUJQ-WRWORJQWSA-N 0 1 256.708 2.018 10 0 CEAEMN CNC(=O)[C@@H](C)N[C@H](C)c1cnc2ccsc2c1 ZINC000085433752 179061468 /nfs/dbraw/zinc/06/14/68/179061468.db2.gz BUURZEFDUCJVSH-RKDXNWHRSA-N 0 1 263.366 2.081 10 0 CEAEMN CCCc1nc(C2CC2)[nH]c(=O)c1Br ZINC000085448441 179063602 /nfs/dbraw/zinc/06/36/02/179063602.db2.gz IHIDEWCCKOSHSY-UHFFFAOYSA-N 0 1 257.131 2.362 10 0 CEAEMN C[C@@H](N[C@@H](CO)c1ccccc1)C(=O)NC1CCCCC1 ZINC000063002830 362742848 /nfs/dbraw/zinc/74/28/48/362742848.db2.gz LIHOLCFZSLEKRD-CJNGLKHVSA-N 0 1 290.407 2.147 10 0 CEAEMN Cc1nn(C)c(Oc2cc(C)ccc2F)c1C(=N)N ZINC000085556204 179093895 /nfs/dbraw/zinc/09/38/95/179093895.db2.gz SPOSWZZPWRZBRY-UHFFFAOYSA-N 0 1 262.288 2.252 10 0 CEAEMN CC(C)(C)c1nc2c(n1C[C@@H]1CCCO1)CCNC2 ZINC000085568249 179095207 /nfs/dbraw/zinc/09/52/07/179095207.db2.gz PDQIDPVQDQYPSE-NSHDSACASA-N 0 1 263.385 2.005 10 0 CEAEMN CCC(CC)NC(=O)[C@H](C)N[C@@H](CO)c1ccccc1 ZINC000063002800 362741166 /nfs/dbraw/zinc/74/11/66/362741166.db2.gz SBWRDHXJCBMYCH-WFASDCNBSA-N 0 1 278.396 2.003 10 0 CEAEMN CCc1nc2c(n1-c1ccccc1COC)CCNC2 ZINC000085573909 179099631 /nfs/dbraw/zinc/09/96/31/179099631.db2.gz GUXHCYPSSGXNSE-UHFFFAOYSA-N 0 1 271.364 2.227 10 0 CEAEMN N[C@]1(C(=O)N2CCC[C@H]2c2ccccc2Cl)CCOC1 ZINC000085877989 179194878 /nfs/dbraw/zinc/19/48/78/179194878.db2.gz ITHOMBFBSVWSIU-DZGCQCFKSA-N 0 1 294.782 2.121 10 0 CEAEMN CCCCCN(CCCCC)C(=O)[C@]1(N)CCOC1 ZINC000085877531 179194985 /nfs/dbraw/zinc/19/49/85/179194985.db2.gz GRWMIUCAFXZDRB-HNNXBMFYSA-N 0 1 270.417 2.313 10 0 CEAEMN NCc1nnc(SC/C(Cl)=C/Cl)n1C1CC1 ZINC000086000323 179214644 /nfs/dbraw/zinc/21/46/44/179214644.db2.gz PFIDRZNJGPYGQZ-UTCJRWHESA-N 0 1 279.196 2.483 10 0 CEAEMN Cc1ccnc(-n2cccc2[C@H]2NCCc3nc[nH]c32)c1 ZINC000065385411 362814014 /nfs/dbraw/zinc/81/40/14/362814014.db2.gz DOHQTTRNRNIOGN-MRXNPFEDSA-N 0 1 279.347 2.139 10 0 CEAEMN Cc1ccnc(-n2cccc2[C@@H]2NCCc3nc[nH]c32)c1 ZINC000065385412 362814055 /nfs/dbraw/zinc/81/40/55/362814055.db2.gz DOHQTTRNRNIOGN-INIZCTEOSA-N 0 1 279.347 2.139 10 0 CEAEMN CC1(C(=O)[O-])CC[NH+](C/C(Cl)=C/Cl)CC1 ZINC000086000743 179214058 /nfs/dbraw/zinc/21/40/58/179214058.db2.gz SOKSLFFNEJMOTK-VURMDHGXSA-N 0 1 252.141 2.492 10 0 CEAEMN CCCN1CCN(c2nc(Br)cs2)CC1 ZINC000086278931 179263029 /nfs/dbraw/zinc/26/30/29/179263029.db2.gz HWVMVYIXCYWRDI-UHFFFAOYSA-N 0 1 290.230 2.438 10 0 CEAEMN CC(C)(C)N1CCN(c2nc3c(s2)CCC[C@@H]3O)CC1 ZINC000086444672 179294894 /nfs/dbraw/zinc/29/48/94/179294894.db2.gz IKUXDSZDKRZBGL-NSHDSACASA-N 0 1 295.452 2.433 10 0 CEAEMN C[C@@](N)(c1nc([C@H]2Cc3ccccc32)no1)C1CC1 ZINC000086486400 179301962 /nfs/dbraw/zinc/30/19/62/179301962.db2.gz SQCFOGXSGLWXJN-WFASDCNBSA-N 0 1 255.321 2.342 10 0 CEAEMN NNc1nc([C@H]2Cc3ccccc32)nc2c1CCCC2 ZINC000086490644 179302581 /nfs/dbraw/zinc/30/25/81/179302581.db2.gz REDSNUHBAFIALL-ZDUSSCGKSA-N 0 1 266.348 2.329 10 0 CEAEMN CO[C@H](C)c1nc(C(C)C)c(Br)c(=O)[nH]1 ZINC000086574312 179308762 /nfs/dbraw/zinc/30/87/62/179308762.db2.gz IYLKQIUCKVDJHJ-ZCFIWIBFSA-N 0 1 275.146 2.363 10 0 CEAEMN C[C@H](c1ccc(F)cc1F)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000086760659 179324170 /nfs/dbraw/zinc/32/41/70/179324170.db2.gz HHZVMMUJQFOAJX-LLVKDONJSA-N 0 1 298.333 2.118 10 0 CEAEMN O=C([O-])[C@]1(C(F)(F)F)CC[N@H+](Cc2ccc(O)cc2)C1 ZINC000086773085 179325553 /nfs/dbraw/zinc/32/55/53/179325553.db2.gz DULOHJWKYFNZHI-LBPRGKRZSA-N 0 1 289.253 2.231 10 0 CEAEMN CC[N@@H+]([C@@H](C)CC(=O)[O-])[C@@H]1COc2cc(O)ccc21 ZINC000086763355 179325728 /nfs/dbraw/zinc/32/57/28/179325728.db2.gz HFINOXLRKULPQL-JOYOIKCWSA-N 0 1 265.309 2.011 10 0 CEAEMN CC[N@@H+](C[C@@H](C)C(=O)[O-])[C@@H]1CCN(Cc2ccccc2)C1 ZINC000086761975 179325944 /nfs/dbraw/zinc/32/59/44/179325944.db2.gz JSVMMODYRBDQJJ-GDBMZVCRSA-N 0 1 290.407 2.304 10 0 CEAEMN CC[C@@H]1C[C@H]([N@H+]2CC[C@@](C(=O)[O-])(C(F)(F)F)C2)CCO1 ZINC000086764028 179326145 /nfs/dbraw/zinc/32/61/45/179326145.db2.gz ZYCWROZFQBWTKR-CKYFFXLPSA-N 0 1 295.301 2.283 10 0 CEAEMN C[N@@H+](CCC(=O)[O-])Cc1cccc2c1OC(C)(C)C2 ZINC000086774881 179328204 /nfs/dbraw/zinc/32/82/04/179328204.db2.gz UFJCJXJNPOPFGH-UHFFFAOYSA-N 0 1 263.337 2.307 10 0 CEAEMN CCC(CC)N1CCC([N@@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000086776263 179328523 /nfs/dbraw/zinc/32/85/23/179328523.db2.gz TVIDRBZPGXQCJU-CQSZACIVSA-N 0 1 268.401 2.188 10 0 CEAEMN CCC(CC)N1CCC([N@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000086776263 179328526 /nfs/dbraw/zinc/32/85/26/179328526.db2.gz TVIDRBZPGXQCJU-CQSZACIVSA-N 0 1 268.401 2.188 10 0 CEAEMN CCCC1(C(=O)[O-])CCN([C@H]2CC[N@@H+](C3CC3)C2)CC1 ZINC000086777227 179329207 /nfs/dbraw/zinc/32/92/07/179329207.db2.gz CQUVORGIUXECLN-AWEZNQCLSA-N 0 1 280.412 2.190 10 0 CEAEMN CCCC1(C(=O)[O-])CCN([C@H]2CC[N@H+](C3CC3)C2)CC1 ZINC000086777227 179329208 /nfs/dbraw/zinc/32/92/08/179329208.db2.gz CQUVORGIUXECLN-AWEZNQCLSA-N 0 1 280.412 2.190 10 0 CEAEMN CC(C)C[N@@H+](CC(=O)[O-])[C@@H](C)c1ccc(O)cc1 ZINC000086778585 179329782 /nfs/dbraw/zinc/32/97/82/179329782.db2.gz ZUOYWWWDZWXUET-NSHDSACASA-N 0 1 251.326 2.496 10 0 CEAEMN C[C@@H](c1ccc2c(c1)OCO2)[N@H+]1CCC[C@@H]1CC(=O)[O-] ZINC000086791909 179336124 /nfs/dbraw/zinc/33/61/24/179336124.db2.gz KSJBBGWVBMRUPQ-CMPLNLGQSA-N 0 1 277.320 2.415 10 0 CEAEMN CC[C@H](COC)[N@H+]1CCc2ccccc2[C@@H]1C(=O)[O-] ZINC000086806236 179337963 /nfs/dbraw/zinc/33/79/63/179337963.db2.gz SWDRDDRTXXGTRE-TZMCWYRMSA-N 0 1 263.337 2.095 10 0 CEAEMN C[C@H](c1cc2ccccc2o1)[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000086805721 179338219 /nfs/dbraw/zinc/33/82/19/179338219.db2.gz XMVOVCWZRGVQDR-YGRLFVJLSA-N 0 1 275.304 2.279 10 0 CEAEMN C[C@H](c1cc2ccccc2o1)[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000086805721 179338220 /nfs/dbraw/zinc/33/82/20/179338220.db2.gz XMVOVCWZRGVQDR-YGRLFVJLSA-N 0 1 275.304 2.279 10 0 CEAEMN CSc1ccc([C@@H](C)[N@@H+]2CCO[C@H](C(=O)[O-])C2)cc1 ZINC000086805500 179338352 /nfs/dbraw/zinc/33/83/52/179338352.db2.gz STIPWPMQIYJFGP-MFKMUULPSA-N 0 1 281.377 2.255 10 0 CEAEMN CSc1ccc([C@@H](C)[N@H+]2CCO[C@H](C(=O)[O-])C2)cc1 ZINC000086805500 179338353 /nfs/dbraw/zinc/33/83/53/179338353.db2.gz STIPWPMQIYJFGP-MFKMUULPSA-N 0 1 281.377 2.255 10 0 CEAEMN CCC[C@H]1C[C@@H]([N@H+](CC(=O)[O-])CC(C)C)CCO1 ZINC000086778398 179330447 /nfs/dbraw/zinc/33/04/47/179330447.db2.gz 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[NH3+]Cc1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000022147730 171357310 /nfs/dbraw/zinc/35/73/10/171357310.db2.gz JIDVFUBRZIDATI-UHFFFAOYSA-N 0 1 280.324 2.085 10 0 CEAEMN CCCN1CCN(C(=O)c2ccc(Cl)c(N)c2)CC1 ZINC000022222768 171379333 /nfs/dbraw/zinc/37/93/33/171379333.db2.gz BPEMYBZZKWCQFY-UHFFFAOYSA-N 0 1 281.787 2.090 10 0 CEAEMN COCCSCCc1nc2cc(N)ccc2[nH]1 ZINC000035659218 172335027 /nfs/dbraw/zinc/33/50/27/172335027.db2.gz DBKWENLNJDKXBO-UHFFFAOYSA-N 0 1 251.355 2.067 10 0 CEAEMN O=S1(=O)C[C@H](NCC2CCCC2)c2ccccc21 ZINC000035688454 172356488 /nfs/dbraw/zinc/35/64/88/172356488.db2.gz RRUQNYPDGYIYGR-ZDUSSCGKSA-N 0 1 265.378 2.295 10 0 CEAEMN CC(C)C[N@H+]1CCO[C@@H](COc2cccc(C(=O)[O-])c2)C1 ZINC000037207800 173029507 /nfs/dbraw/zinc/02/95/07/173029507.db2.gz CHTULULNRXGRFB-OAHLLOKOSA-N 0 1 293.363 2.120 10 0 CEAEMN CCN(CC)C(=O)[C@@H](C)N[C@H](C)c1scnc1C ZINC000037315830 173116417 /nfs/dbraw/zinc/11/64/17/173116417.db2.gz JCMKMPCUSZTCTJ-GHMZBOCLSA-N 0 1 269.414 2.359 10 0 CEAEMN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1 ZINC000040458634 174268720 /nfs/dbraw/zinc/26/87/20/174268720.db2.gz RRSCQPDXYDYSQI-AWEZNQCLSA-N 0 1 280.331 2.071 10 0 CEAEMN Cc1cc(C)c(C(N)=S)c(NCC(F)(F)F)n1 ZINC000040510160 174304078 /nfs/dbraw/zinc/30/40/78/174304078.db2.gz JGJXLDYYHZLNPB-UHFFFAOYSA-N 0 1 263.288 2.307 10 0 CEAEMN Cc1nc(C)c([C@H](C)NCC(=O)N2CCCC2)s1 ZINC000040518803 174308748 /nfs/dbraw/zinc/30/87/48/174308748.db2.gz NOOCJJGTTZRHNH-VIFPVBQESA-N 0 1 267.398 2.033 10 0 CEAEMN CCn1c2ccc(Cl)cc2nc1[C@H](N)CCO ZINC000040710308 174380679 /nfs/dbraw/zinc/38/06/79/174380679.db2.gz LZWAZAGLCRNNJM-SECBINFHSA-N 0 1 253.733 2.092 10 0 CEAEMN C[N@H+](Cc1ccsc1)Cc1oncc1C(=O)[O-] ZINC000304687209 414849414 /nfs/dbraw/zinc/84/94/14/414849414.db2.gz ZIKVWFKIUOZYLR-UHFFFAOYSA-N 0 1 252.295 2.066 10 0 CEAEMN C[N@@H+](Cc1ccsc1)Cc1oncc1C(=O)[O-] ZINC000304687209 414849421 /nfs/dbraw/zinc/84/94/21/414849421.db2.gz ZIKVWFKIUOZYLR-UHFFFAOYSA-N 0 1 252.295 2.066 10 0 CEAEMN CC[C@@H]1C[N@H+]2CCCC[C@@H]2CN1Cc1snnc1C ZINC000311832383 414863261 /nfs/dbraw/zinc/86/32/61/414863261.db2.gz PHTQLZYIKRHENV-CHWSQXEVSA-N 0 1 280.441 2.295 10 0 CEAEMN CC[C@H]1C[N@H+]2CCCC[C@H]2CN1Cc1snnc1C ZINC000311832386 414863490 /nfs/dbraw/zinc/86/34/90/414863490.db2.gz PHTQLZYIKRHENV-STQMWFEESA-N 0 1 280.441 2.295 10 0 CEAEMN C[C@H](NCC(=O)N1CCCC1)c1cccc(F)c1 ZINC000042213613 174658948 /nfs/dbraw/zinc/65/89/48/174658948.db2.gz ZWGLEZCJPWYGIQ-NSHDSACASA-N 0 1 250.317 2.099 10 0 CEAEMN C[C@@H](NCc1cnc2n1CCC2)c1cncc(F)c1 ZINC000657433409 414932735 /nfs/dbraw/zinc/93/27/35/414932735.db2.gz WKAJWPDBRWVNQO-SNVBAGLBSA-N 0 1 260.316 2.214 10 0 CEAEMN Cc1c[nH]c(CN[C@@H](C)COCc2ccccc2)n1 ZINC000657377768 414897736 /nfs/dbraw/zinc/89/77/36/414897736.db2.gz GAVCYJMFXFEEOX-ZDUSSCGKSA-N 0 1 259.353 2.413 10 0 CEAEMN CCC(CC)[N@@H+](CCO)Cc1ccccc1C(=O)[O-] ZINC000042510780 174763894 /nfs/dbraw/zinc/76/38/94/174763894.db2.gz KDOUWHRKAMZOTD-UHFFFAOYSA-N 0 1 265.353 2.368 10 0 CEAEMN Cc1c(CN[C@H]2CCc3ccc(O)cc32)cnn1C ZINC000657693019 415049564 /nfs/dbraw/zinc/04/95/64/415049564.db2.gz IDSSAJQYCPMBBN-HNNXBMFYSA-N 0 1 257.337 2.211 10 0 CEAEMN CC[C@H]([NH3+])[C@H](Sc1nccc(=O)[n-]1)c1ccccn1 ZINC000043344825 175016192 /nfs/dbraw/zinc/01/61/92/175016192.db2.gz DZXZRGYKBDZELC-CABZTGNLSA-N 0 1 276.365 2.148 10 0 CEAEMN CC1(C)C[N@H+](Cc2ccc(/C=C/C(=O)[O-])s2)CCO1 ZINC000043684447 175093228 /nfs/dbraw/zinc/09/32/28/175093228.db2.gz VQPOENSVUHCSJA-AATRIKPKSA-N 0 1 281.377 2.457 10 0 CEAEMN CC1(C)C[N@@H+](Cc2ccc(/C=C/C(=O)[O-])s2)CCO1 ZINC000043684447 175093229 /nfs/dbraw/zinc/09/32/29/175093229.db2.gz VQPOENSVUHCSJA-AATRIKPKSA-N 0 1 281.377 2.457 10 0 CEAEMN COC[C@@H](C)[N@@H+](C)Cc1sccc1/C=C/C(=O)[O-] ZINC000043684609 175093280 /nfs/dbraw/zinc/09/32/80/175093280.db2.gz ZEEDPQCPLKBGGS-ORAHPGNNSA-N 0 1 269.366 2.313 10 0 CEAEMN CCn1c2ccc(Cl)cc2nc1[C@H]1CNCCO1 ZINC000043705092 175099087 /nfs/dbraw/zinc/09/90/87/175099087.db2.gz WNHOBSUKIJQPAL-GFCCVEGCSA-N 0 1 265.744 2.371 10 0 CEAEMN C[C@@H](N[C@@H]1CCNC1=O)c1cc(Br)cs1 ZINC000658053191 415176685 /nfs/dbraw/zinc/17/66/85/415176685.db2.gz UYSJZUCEJDPMDM-HTRCEHHLSA-N 0 1 289.198 2.050 10 0 CEAEMN CC[C@@H]1CCCN1C(=O)[C@H]1NCCc2ccccc21 ZINC000044427008 175175048 /nfs/dbraw/zinc/17/50/48/175175048.db2.gz NNQSJDBXEAMWQA-HIFRSBDPSA-N 0 1 258.365 2.274 10 0 CEAEMN Fc1ccc([C@H](NCc2nn[nH]n2)c2ccccc2)cc1 ZINC000044927966 175278116 /nfs/dbraw/zinc/27/81/16/175278116.db2.gz VKLXUWPCLIWSSI-OAHLLOKOSA-N 0 1 283.310 2.218 10 0 CEAEMN Fc1ccc([C@H]([NH2+]Cc2nnn[n-]2)c2ccccc2)cc1 ZINC000044927966 175278117 /nfs/dbraw/zinc/27/81/17/175278117.db2.gz VKLXUWPCLIWSSI-OAHLLOKOSA-N 0 1 283.310 2.218 10 0 CEAEMN Cc1cc(N[C@@H](C)c2nn[n-]n2)c2ccccc2[nH+]1 ZINC000044931380 175279854 /nfs/dbraw/zinc/27/98/54/175279854.db2.gz FGRQQALEVNQTMS-VIFPVBQESA-N 0 1 254.297 2.229 10 0 CEAEMN C[C@@H](CNC1N=NC(=S)S1)N1CCCCC1 ZINC000045004939 175287744 /nfs/dbraw/zinc/28/77/44/175287744.db2.gz LOEHDDDAMULWPM-QMMMGPOBSA-N 0 1 258.416 2.113 10 0 CEAEMN CC[N@@H+](CC[C@](C)([NH2+]C)C(=O)[O-])C1CCCCC1 ZINC000045224099 175332218 /nfs/dbraw/zinc/33/22/18/175332218.db2.gz ZRHVHXODQXORRR-AWEZNQCLSA-N 0 1 256.390 2.094 10 0 CEAEMN CCN[C@](CN(CC)CC)(C(=O)OCC)c1ccccc1 ZINC000045226486 175333448 /nfs/dbraw/zinc/33/34/48/175333448.db2.gz QLYPVVIGBPDGBZ-KRWDZBQOSA-N 0 1 292.423 2.396 10 0 CEAEMN CC[NH2+][C@@](C)(CC[N@@H+](CC)C1CCCC1)C(=O)[O-] ZINC000045269259 175340973 /nfs/dbraw/zinc/34/09/73/175340973.db2.gz FLFDXAMGXULLQG-AWEZNQCLSA-N 0 1 256.390 2.094 10 0 CEAEMN CC(C)N[C@@](C)(C[N@H+](C)C1CCCCCC1)C(=O)[O-] ZINC000045271873 175342474 /nfs/dbraw/zinc/34/24/74/175342474.db2.gz HHEJBZBGQGWOEY-HNNXBMFYSA-N 0 1 270.417 2.482 10 0 CEAEMN CC(C)N[C@@](C)(C[N@@H+](C)C1CCCCCC1)C(=O)[O-] ZINC000045271873 175342475 /nfs/dbraw/zinc/34/24/75/175342475.db2.gz HHEJBZBGQGWOEY-HNNXBMFYSA-N 0 1 270.417 2.482 10 0 CEAEMN COCCN[C@@H](CCSC)c1nc(C)cs1 ZINC000053288558 175546681 /nfs/dbraw/zinc/54/66/81/175546681.db2.gz ZLVWIYOZWZMTKR-JTQLQIEISA-N 0 1 260.428 2.482 10 0 CEAEMN CC(C)[C@H]1C[C@@](N)(c2noc(C(C)(C)C)n2)CCO1 ZINC000070369659 175898700 /nfs/dbraw/zinc/89/87/00/175898700.db2.gz UZMYMVFRSUXYSZ-QMTHXVAHSA-N 0 1 267.373 2.356 10 0 CEAEMN CN(C[C@H]1CC[N@H+](C)C1)c1n[n-]c(=S)n1C1CCCC1 ZINC000071190257 176066725 /nfs/dbraw/zinc/06/67/25/176066725.db2.gz AWHRLKFBISGFOB-NSHDSACASA-N 0 1 295.456 2.444 10 0 CEAEMN CN(C[C@H]1CC[N@@H+](C)C1)c1n[n-]c(=S)n1C1CCCC1 ZINC000071190257 176066726 /nfs/dbraw/zinc/06/67/26/176066726.db2.gz AWHRLKFBISGFOB-NSHDSACASA-N 0 1 295.456 2.444 10 0 CEAEMN CN(C[C@H]1CC[N@@H+](C)C1)C(=O)c1ccc([O-])c(Cl)c1 ZINC000071190607 176066976 /nfs/dbraw/zinc/06/69/76/176066976.db2.gz WJEYHJLQOQNJGJ-JTQLQIEISA-N 0 1 282.771 2.069 10 0 CEAEMN CCc1cccc(C)c1NS(=O)(=O)c1cnccc1N ZINC000071226113 176089895 /nfs/dbraw/zinc/08/98/95/176089895.db2.gz WCDPQWWXJKJJKC-UHFFFAOYSA-N 0 1 291.376 2.335 10 0 CEAEMN CN(Cc1ccc(F)cc1C(N)=S)C[C@H]1CCCO1 ZINC000071265939 176099540 /nfs/dbraw/zinc/09/95/40/176099540.db2.gz BJLTZIRRJFHKAY-GFCCVEGCSA-N 0 1 282.384 2.071 10 0 CEAEMN Cn1ccnc1Cn1c(N)nc2cc(Cl)ccc21 ZINC000071274555 176106043 /nfs/dbraw/zinc/10/60/43/176106043.db2.gz NUNYCEDIXJZHOJ-UHFFFAOYSA-N 0 1 261.716 2.054 10 0 CEAEMN CC(C)[N@@H+]1CCc2nc(SCC(=O)[O-])sc2C1 ZINC000071301054 176113996 /nfs/dbraw/zinc/11/39/96/176113996.db2.gz QFCBXBJOEBHETP-UHFFFAOYSA-N 0 1 272.395 2.086 10 0 CEAEMN CC(C)[N@H+]1CCc2nc(SCC(=O)[O-])sc2C1 ZINC000071301054 176113997 /nfs/dbraw/zinc/11/39/97/176113997.db2.gz QFCBXBJOEBHETP-UHFFFAOYSA-N 0 1 272.395 2.086 10 0 CEAEMN Cc1ccc(C)c(CSc2nnc(CN)n2C)c1 ZINC000071374164 176139981 /nfs/dbraw/zinc/13/99/81/176139981.db2.gz ZKXNCXBPAADQPA-UHFFFAOYSA-N 0 1 262.382 2.183 10 0 CEAEMN NCc1nnc(SCc2cccnc2Cl)n1C1CC1 ZINC000071376335 176140963 /nfs/dbraw/zinc/14/09/63/176140963.db2.gz XPVGSNOPVXXTEL-UHFFFAOYSA-N 0 1 295.799 2.412 10 0 CEAEMN Cc1cc(N)cc(S(=O)(=O)Nc2cnccc2C)c1 ZINC000071413518 176159114 /nfs/dbraw/zinc/15/91/14/176159114.db2.gz XKPVVPLLTVGVPG-UHFFFAOYSA-N 0 1 277.349 2.081 10 0 CEAEMN COCCOc1ccc(-c2csc(CN)n2)cc1 ZINC000071596825 176220250 /nfs/dbraw/zinc/22/02/50/176220250.db2.gz ASGIPLSLRVHYCE-UHFFFAOYSA-N 0 1 264.350 2.294 10 0 CEAEMN COc1ccc([C@H]2Cc3[nH]nc(C)c3[C@@H](O)C2)cc1OC ZINC000072415268 176399883 /nfs/dbraw/zinc/39/98/83/176399883.db2.gz IIKKWJTTZTWAHF-AAEUAGOBSA-N 0 1 288.347 2.499 10 0 CEAEMN COc1ccc(C(=O)[C@H](C)NC2CC2)c(OC)c1C ZINC000076362308 177002610 /nfs/dbraw/zinc/00/26/10/177002610.db2.gz FPFDJSHSCFRKSI-JTQLQIEISA-N 0 1 263.337 2.335 10 0 CEAEMN COc1ccc(C)cc1N(CCC(C)C)C(=O)CN ZINC000076680193 177057757 /nfs/dbraw/zinc/05/77/57/177057757.db2.gz VQOYLFRXCPMCDR-UHFFFAOYSA-N 0 1 264.369 2.341 10 0 CEAEMN CC(C)CNC(=O)CNCc1cccc(OC(C)C)c1 ZINC000077170739 177229335 /nfs/dbraw/zinc/22/93/35/177229335.db2.gz HIRAZJVOFMWZJL-UHFFFAOYSA-N 0 1 278.396 2.336 10 0 CEAEMN Cc1[nH]c2ccc(C(=O)NCCc3cnc[nH]3)cc2c1C ZINC000078723705 177375529 /nfs/dbraw/zinc/37/55/29/177375529.db2.gz VBFXMCODQYWPNF-UHFFFAOYSA-N 0 1 282.347 2.480 10 0 CEAEMN CC(C)N(C(=O)CN(C)CC(C)(C)O)C1CCCCC1 ZINC000078778809 177387410 /nfs/dbraw/zinc/38/74/10/177387410.db2.gz FCXFZRISBRLWRC-UHFFFAOYSA-N 0 1 284.444 2.259 10 0 CEAEMN COc1ccc(C(C)=O)cc1C[N@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000079490025 177504909 /nfs/dbraw/zinc/50/49/09/177504909.db2.gz IXURWYHEMCAIQZ-MRXNPFEDSA-N 0 1 291.347 2.337 10 0 CEAEMN Cc1nc([C@@H](C)N[C@H]2CCc3c2cccc3O)n[nH]1 ZINC000392427287 270340770 /nfs/dbraw/zinc/34/07/70/270340770.db2.gz XPCQGOFYWXHFJE-PELKAZGASA-N 0 1 258.325 2.157 10 0 CEAEMN Cc1cnn(CCN[C@H](C)c2nc3ccccc3n2C)c1 ZINC000180158389 274830365 /nfs/dbraw/zinc/83/03/65/274830365.db2.gz UBGZQGVMBOTNFX-CYBMUJFWSA-N 0 1 283.379 2.429 10 0 CEAEMN O=C1Nc2ccccc2CC[C@H]1N1CCN2CCCC[C@@H]2C1 ZINC000192108537 275025964 /nfs/dbraw/zinc/02/59/64/275025964.db2.gz NCOZEECQJMGIMJ-NVXWUHKLSA-N 0 1 299.418 2.110 10 0 CEAEMN C[C@H]1CNCCN1C(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1 ZINC000125455432 278452929 /nfs/dbraw/zinc/45/29/29/278452929.db2.gz SRWCKDBKEFARIF-ZLKJLUDKSA-N 0 1 278.783 2.264 10 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/nfs/dbraw/zinc/09/66/06/179096606.db2.gz QQOFDTCQSFDCRP-UHFFFAOYSA-N 0 1 257.337 2.143 10 0 CEAEMN CC(C)c1nc2c(n1[C@@H](C)[C@H]1CCCO1)CCNC2 ZINC000085570158 179096654 /nfs/dbraw/zinc/09/66/54/179096654.db2.gz JGDGUDMWZFIFET-SMDDNHRTSA-N 0 1 263.385 2.392 10 0 CEAEMN CC(C)c1nc2c(n1CC[C@@H]1CCCO1)CCNC2 ZINC000085573405 179098075 /nfs/dbraw/zinc/09/80/75/179098075.db2.gz TUQTWHQNAROPDJ-LBPRGKRZSA-N 0 1 263.385 2.221 10 0 CEAEMN CCCCOCCn1c2c(nc1C1CC1)CNCC2 ZINC000085573849 179099245 /nfs/dbraw/zinc/09/92/45/179099245.db2.gz QAOGQIOBGQUCOJ-UHFFFAOYSA-N 0 1 263.385 2.223 10 0 CEAEMN COCC[C@H](C)n1c2c(nc1C(C)C)CNCC2 ZINC000085575268 179099482 /nfs/dbraw/zinc/09/94/82/179099482.db2.gz AQLLFZREKJEHCX-NSHDSACASA-N 0 1 251.374 2.250 10 0 CEAEMN CC(C)Cc1nc2c(n1[C@@H](C)Cn1ccnc1)CCNC2 ZINC000085573543 179099649 /nfs/dbraw/zinc/09/96/49/179099649.db2.gz BRCWIOAXYVOSIR-ZDUSSCGKSA-N 0 1 287.411 2.185 10 0 CEAEMN CC[C@](C)([C@H](O)Cc1ccccc1)N1CCOCC1 ZINC000085749889 179142058 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/nfs/dbraw/zinc/31/77/98/179317798.db2.gz XGDJQPLWVUYWDO-LNSITVRQSA-N 0 1 297.420 2.312 10 0 CEAEMN CS(=O)(=O)[C@@H]1CCC[C@@H]1N[C@@H]1CCCc2occc21 ZINC000086672017 179318118 /nfs/dbraw/zinc/31/81/18/179318118.db2.gz NDSXQCQLAUOMKN-MBNYWOFBSA-N 0 1 283.393 2.212 10 0 CEAEMN C[C@H](c1cnn(C)c1)[N@H+]1CCCC[C@@H]1CCC(=O)[O-] ZINC000086755231 179323896 /nfs/dbraw/zinc/32/38/96/179323896.db2.gz JCWNIHIAPVTLQG-DGCLKSJQSA-N 0 1 265.357 2.200 10 0 CEAEMN CC(C)[C@H](c1ccccc1)[N@H+]1CCCN(CC(=O)[O-])CC1 ZINC000086760368 179324823 /nfs/dbraw/zinc/32/48/23/179324823.db2.gz ILIDCDYQPHJBNJ-QGZVFWFLSA-N 0 1 290.407 2.476 10 0 CEAEMN CC(C)[C@H](c1ccccc1)N1CCC[N@H+](CC(=O)[O-])CC1 ZINC000086760368 179324824 /nfs/dbraw/zinc/32/48/24/179324824.db2.gz ILIDCDYQPHJBNJ-QGZVFWFLSA-N 0 1 290.407 2.476 10 0 CEAEMN CC(C)[C@H](c1ccccc1)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000086760368 179324826 /nfs/dbraw/zinc/32/48/26/179324826.db2.gz ILIDCDYQPHJBNJ-QGZVFWFLSA-N 0 1 290.407 2.476 10 0 CEAEMN CC[C@@]1(C(=O)[O-])CC[N@@H+](Cc2ccc(OC)cc2OC)C1 ZINC000086780999 179329904 /nfs/dbraw/zinc/32/99/04/179329904.db2.gz ZXKMMYIVQYWFIK-MRXNPFEDSA-N 0 1 293.363 2.391 10 0 CEAEMN CC[N@@H+](CC(=O)[O-])[C@@H]1CCCc2cc(OC)ccc21 ZINC000086775098 179327493 /nfs/dbraw/zinc/32/74/93/179327493.db2.gz KZRRHFOYIPITRP-CQSZACIVSA-N 0 1 263.337 2.479 10 0 CEAEMN COc1ccc(C[N@H+]2CCCC[C@H]2CC(=O)[O-])cc1O ZINC000086775192 179327560 /nfs/dbraw/zinc/32/75/60/179327560.db2.gz OJAVHBNYHVRNRG-LBPRGKRZSA-N 0 1 279.336 2.230 10 0 CEAEMN CCCN1CCC([NH+]2CCC(CCC(=O)[O-])CC2)CC1 ZINC000086755822 179323595 /nfs/dbraw/zinc/32/35/95/179323595.db2.gz LPJPBAFGAGBQFO-UHFFFAOYSA-N 0 1 282.428 2.438 10 0 CEAEMN CSc1ccc([C@H](C)[N@@H+]2CCO[C@H](C(=O)[O-])C2)cc1 ZINC000086805497 179338563 /nfs/dbraw/zinc/33/85/63/179338563.db2.gz STIPWPMQIYJFGP-GWCFXTLKSA-N 0 1 281.377 2.255 10 0 CEAEMN CSc1ccc([C@H](C)[N@H+]2CCO[C@H](C(=O)[O-])C2)cc1 ZINC000086805497 179338566 /nfs/dbraw/zinc/33/85/66/179338566.db2.gz STIPWPMQIYJFGP-GWCFXTLKSA-N 0 1 281.377 2.255 10 0 CEAEMN CC(C)(C)[C@@H]1CCCC[C@H]1[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000086805126 179338615 /nfs/dbraw/zinc/33/86/15/179338615.db2.gz DSGJACYXTZAQGE-UPJWGTAASA-N 0 1 269.385 2.377 10 0 CEAEMN Cc1ccc(C)c([C@@H](C)[N@H+]2CCO[C@H](C(=O)[O-])C2)c1 ZINC000086805440 179338633 /nfs/dbraw/zinc/33/86/33/179338633.db2.gz HWQGBCNUSXBOMG-OCCSQVGLSA-N 0 1 263.337 2.150 10 0 CEAEMN COc1ccc(N[C@@]2(C(=O)[O-])CCC[N@@H+](C)CC2)cc1 ZINC000086819796 179348822 /nfs/dbraw/zinc/34/88/22/179348822.db2.gz DQYFNDCYNGTGOE-HNNXBMFYSA-N 0 1 278.352 2.046 10 0 CEAEMN C[N@H+]1CCC[C@H](N(CCC(=O)[O-])c2ccccc2)CC1 ZINC000086834461 179349338 /nfs/dbraw/zinc/34/93/38/179349338.db2.gz ZVATYMHGAGKWJB-HNNXBMFYSA-N 0 1 276.380 2.452 10 0 CEAEMN O=C([O-])[C@@H]1c2ccccc2CC[N@H+]1[C@@H]1CCSC1 ZINC000086806372 179340003 /nfs/dbraw/zinc/34/00/03/179340003.db2.gz NOSFCMLODPZRIY-YPMHNXCESA-N 0 1 263.362 2.176 10 0 CEAEMN O=C([O-])CC[C@H]1CCC[N@H+](C2CCC3(CC2)OCCO3)C1 ZINC000086809314 179340678 /nfs/dbraw/zinc/34/06/78/179340678.db2.gz VXUNMVJXJQPBSN-CYBMUJFWSA-N 0 1 297.395 2.249 10 0 CEAEMN C[C@@]1(C(=O)[O-])CCC[N@H+]1Cc1ccc(O)c(Cl)c1 ZINC000086816272 179344027 /nfs/dbraw/zinc/34/40/27/179344027.db2.gz RHGPNNODNNIGGK-ZDUSSCGKSA-N 0 1 269.728 2.485 10 0 CEAEMN CCN1CCC[C@H]([N@H+](CC)C(C)(C)C(=O)[O-])CC1 ZINC000086868917 179362559 /nfs/dbraw/zinc/36/25/59/179362559.db2.gz PYDTVVHSUVVUKU-LBPRGKRZSA-N 0 1 256.390 2.046 10 0 CEAEMN CCN1CCC[C@H]([N@@H+](CC)C(C)(C)C(=O)[O-])CC1 ZINC000086868917 179362562 /nfs/dbraw/zinc/36/25/62/179362562.db2.gz PYDTVVHSUVVUKU-LBPRGKRZSA-N 0 1 256.390 2.046 10 0 CEAEMN CC[C@@H]1CCC[C@H]([N@H+]2CCCN(CC(=O)[O-])CC2)CC1 ZINC000086921712 179367579 /nfs/dbraw/zinc/36/75/79/179367579.db2.gz WVYCPVPYFSHZPU-CABCVRRESA-N 0 1 282.428 2.438 10 0 CEAEMN CCC[C@H]1CCC[C@@](C(=O)[O-])([N@@H+]2CCCNCC2)CC1 ZINC000086949796 179368406 /nfs/dbraw/zinc/36/84/06/179368406.db2.gz QKIAOFNKCWZOGL-GOEBONIOSA-N 0 1 282.428 2.486 10 0 CEAEMN 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/nfs/dbraw/zinc/26/09/11/165260911.db2.gz PVVOZYUJSFCSDX-JKSUJKDBSA-N 0 1 298.390 2.055 10 0 CEAEMN CC(C)(C)n1cnnc1SCc1n[nH]c(C2CC2)n1 ZINC000179652912 165289452 /nfs/dbraw/zinc/28/94/52/165289452.db2.gz ICIPGZXKVWYNLO-UHFFFAOYSA-N 0 1 278.385 2.321 10 0 CEAEMN NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000008031276 170315031 /nfs/dbraw/zinc/31/50/31/170315031.db2.gz VFBPIPNDJUJURY-CQSZACIVSA-N 0 1 297.326 2.439 10 0 CEAEMN COc1cccc(NC(=O)N2CCN3CCCC[C@H]3C2)c1 ZINC000008583745 170342369 /nfs/dbraw/zinc/34/23/69/170342369.db2.gz LIJMFVZBVMEYGI-AWEZNQCLSA-N 0 1 289.379 2.397 10 0 CEAEMN Cc1ccc(C[NH3+])cc1S(=O)(=O)[N-]c1ccccc1 ZINC000020189496 171055648 /nfs/dbraw/zinc/05/56/48/171055648.db2.gz DVOAOFANUYQDRT-UHFFFAOYSA-N 0 1 276.361 2.255 10 0 CEAEMN C[N@@H+](CCc1ccccn1)[C@H](C(=O)[O-])c1ccccc1 ZINC000021499682 171304470 /nfs/dbraw/zinc/30/44/70/171304470.db2.gz DFJNDLZSHZOZSO-HNNXBMFYSA-N 0 1 270.332 2.382 10 0 CEAEMN C[C@H](C(=O)Nc1ccc(Cl)cc1N)N1CCCC1 ZINC000022155250 171361913 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/nfs/dbraw/zinc/08/82/10/174088210.db2.gz GCNABWNPFFVNEL-UHFFFAOYSA-N 0 1 260.293 2.434 10 0 CEAEMN CC[C@H](C)NC(=O)CN[C@H](C)c1ccc(OC)c(OC)c1 ZINC000040491152 174292473 /nfs/dbraw/zinc/29/24/73/174292473.db2.gz AVFFMPPZIVWXLN-NWDGAFQWSA-N 0 1 294.395 2.269 10 0 CEAEMN Cc1nc(C)c([C@@H](C)NCC(=O)N2CCCC2)s1 ZINC000040518802 174308778 /nfs/dbraw/zinc/30/87/78/174308778.db2.gz NOOCJJGTTZRHNH-SECBINFHSA-N 0 1 267.398 2.033 10 0 CEAEMN Cc1cc(=O)[n-]c(S[C@@H](c2cccnc2)[C@@H](C)[NH3+])n1 ZINC000043352021 175019872 /nfs/dbraw/zinc/01/98/72/175019872.db2.gz UWJCTNZSQGUTQR-BXKDBHETSA-N 0 1 276.365 2.066 10 0 CEAEMN CC(C)CN[C@H](C(N)=O)c1ccc(Cl)c(F)c1 ZINC000043390875 175033530 /nfs/dbraw/zinc/03/35/30/175033530.db2.gz KRDRBJWNOHNNBH-NSHDSACASA-N 0 1 258.724 2.251 10 0 CEAEMN Cc1c2ccccc2sc1C(=O)N[C@@H](C)c1nn[nH]n1 ZINC000044888432 175271205 /nfs/dbraw/zinc/27/12/05/175271205.db2.gz BWDZQEQUFIKICO-QMMMGPOBSA-N 0 1 287.348 2.214 10 0 CEAEMN C[C@@H](N[C@@H](C)c1ccccc1Br)c1nn[nH]n1 ZINC000044922847 175276982 /nfs/dbraw/zinc/27/69/82/175276982.db2.gz VNRBRDGSFBUDDD-JGVFFNPUSA-N 0 1 296.172 2.374 10 0 CEAEMN CC(C)N[C@](C)(C[NH+]1CCCCCCC1)C(=O)[O-] ZINC000045223629 175331196 /nfs/dbraw/zinc/33/11/96/175331196.db2.gz HDUBHVWGTHMCAP-CQSZACIVSA-N 0 1 256.390 2.094 10 0 CEAEMN CC[NH+](CC)C[C@@](NC1CC1)(C(=O)[O-])c1ccccc1 ZINC000045226437 175333565 /nfs/dbraw/zinc/33/35/65/175333565.db2.gz OMZMXFJKBXDMEI-INIZCTEOSA-N 0 1 276.380 2.060 10 0 CEAEMN CCC[N@H+](CC)C[C@](NCC)(C(=O)[O-])c1ccccc1 ZINC000045267401 175340105 /nfs/dbraw/zinc/34/01/05/175340105.db2.gz DYMQXOYJFIIHAF-MRXNPFEDSA-N 0 1 278.396 2.308 10 0 CEAEMN CCC[N@@H+](CC)C[C@](NCC)(C(=O)[O-])c1ccccc1 ZINC000045267401 175340107 /nfs/dbraw/zinc/34/01/07/175340107.db2.gz DYMQXOYJFIIHAF-MRXNPFEDSA-N 0 1 278.396 2.308 10 0 CEAEMN CCC(CC)C[N@H+](CC)C[C@](C)(NC1CC1)C(=O)[O-] ZINC000045277758 175347528 /nfs/dbraw/zinc/34/75/28/175347528.db2.gz FQWMZKJKBVWKPX-HNNXBMFYSA-N 0 1 270.417 2.340 10 0 CEAEMN CCC(CC)C[N@@H+](CC)C[C@](C)(NC1CC1)C(=O)[O-] ZINC000045277758 175347530 /nfs/dbraw/zinc/34/75/30/175347530.db2.gz FQWMZKJKBVWKPX-HNNXBMFYSA-N 0 1 270.417 2.340 10 0 CEAEMN COC(=O)[C@](C)(N)CCCCN(CC(F)(F)F)C(C)C ZINC000045420486 175378512 /nfs/dbraw/zinc/37/85/12/175378512.db2.gz HHPWVCZPKZYJCG-GFCCVEGCSA-N 0 1 298.349 2.320 10 0 CEAEMN CCC[C@H]1C[C@](N)(c2noc(C(F)(F)F)n2)CCO1 ZINC000070369671 175898664 /nfs/dbraw/zinc/89/86/64/175898664.db2.gz FAUDDYQGCBLVRU-XVKPBYJWSA-N 0 1 279.262 2.222 10 0 CEAEMN C[C@@H]1CN(C(=O)c2[nH]nc3ccc(N)cc32)C[C@H](C)S1 ZINC000070381569 175902456 /nfs/dbraw/zinc/90/24/56/175902456.db2.gz RYRLAYPGMBVTAV-DTORHVGOSA-N 0 1 290.392 2.111 10 0 CEAEMN CCNCc1csc(N2CCSC[C@@H]2C)n1 ZINC000070682447 176001322 /nfs/dbraw/zinc/00/13/22/176001322.db2.gz VPDPISCGTOBYQH-VIFPVBQESA-N 0 1 257.428 2.194 10 0 CEAEMN CCO[C@H](C)c1nc(=NN)c2cc(C)sc2[nH]1 ZINC000070833085 176007999 /nfs/dbraw/zinc/00/79/99/176007999.db2.gz NAJPXATZSZKKCY-SSDOTTSWSA-N 0 1 252.343 2.383 10 0 CEAEMN Cc1ncsc1CNc1[nH+]c(C)ccc1C(=O)[O-] ZINC000071214314 176085921 /nfs/dbraw/zinc/08/59/21/176085921.db2.gz ZLPFNGIKQYICPA-UHFFFAOYSA-N 0 1 263.322 2.465 10 0 CEAEMN O=C([O-])c1cc(F)ccc1CN1CCC[N@H+]2CCC[C@@H]2C1 ZINC000071265142 176098509 /nfs/dbraw/zinc/09/85/09/176098509.db2.gz BQPIGANWFGEZCG-CQSZACIVSA-N 0 1 292.354 2.194 10 0 CEAEMN COCC[N@@H+](Cc1ccc(F)cc1C(=O)[O-])[C@H](C)COC ZINC000071265043 176098919 /nfs/dbraw/zinc/09/89/19/176098919.db2.gz CEOATZDIUKGJCC-LLVKDONJSA-N 0 1 299.342 2.007 10 0 CEAEMN CCOC(=O)CCCCCSc1nnc(C)[nH]1 ZINC000071292560 176110955 /nfs/dbraw/zinc/11/09/55/176110955.db2.gz BJAAOWWZIWYONK-UHFFFAOYSA-N 0 1 257.359 2.329 10 0 CEAEMN CCCN(C(=O)c1ccc(Cl)cc1[O-])[C@H]1CC[NH2+]C1 ZINC000071330180 176124222 /nfs/dbraw/zinc/12/42/22/176124222.db2.gz WTJHIJWNUBCJRL-NSHDSACASA-N 0 1 282.771 2.260 10 0 CEAEMN Cc1csc2nc(C)c(CNCc3ccnn3C)n12 ZINC000071333423 176125926 /nfs/dbraw/zinc/12/59/26/176125926.db2.gz JVJHBNWBOMKICU-UHFFFAOYSA-N 0 1 275.381 2.036 10 0 CEAEMN 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/nfs/dbraw/zinc/34/03/98/175340398.db2.gz DJCWEQIATOWNMX-OAHLLOKOSA-N 0 1 270.417 2.484 10 0 CEAEMN C[N@@H+](CC1CCCCC1)C[C@@](N)(C(=O)[O-])c1ccccc1 ZINC000045281490 175352404 /nfs/dbraw/zinc/35/24/04/175352404.db2.gz WKOWPLCGKBFDKL-KRWDZBQOSA-N 0 1 290.407 2.437 10 0 CEAEMN CCNCc1csc(N2CCSC[C@H]2C)n1 ZINC000070682448 176001339 /nfs/dbraw/zinc/00/13/39/176001339.db2.gz VPDPISCGTOBYQH-SECBINFHSA-N 0 1 257.428 2.194 10 0 CEAEMN C[NH2+]C[C@H]1CCN(Cc2ccc([O-])c(Cl)c2)C1 ZINC000071142625 176040425 /nfs/dbraw/zinc/04/04/25/176040425.db2.gz LGVDPWIOSZOAJK-LLVKDONJSA-N 0 1 254.761 2.087 10 0 CEAEMN O=C([O-])C1CN(c2cc[nH+]c3cc(Cl)ccc32)C1 ZINC000071173521 176053172 /nfs/dbraw/zinc/05/31/72/176053172.db2.gz PBGGQPYXXRGUKB-UHFFFAOYSA-N 0 1 262.696 2.409 10 0 CEAEMN Cc1ccc(-c2nc(C[NH+]3CC(C(=O)[O-])C3)co2)cc1 ZINC000071173631 176053735 /nfs/dbraw/zinc/05/37/35/176053735.db2.gz MXYYFEHGJREWIC-UHFFFAOYSA-N 0 1 272.304 2.166 10 0 CEAEMN CN(C[C@H]1CC[N@@H+](C)C1)c1ccc(C(=O)[O-])c(Cl)c1 ZINC000071193251 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O=C([O-])c1ccccc1C[N@@H+]1CCCC[C@@H]1CCO ZINC000035415377 172189707 /nfs/dbraw/zinc/18/97/07/172189707.db2.gz NPOFUHGSQIZGDW-CYBMUJFWSA-N 0 1 263.337 2.122 10 0 CEAEMN CN[C@@H](c1ccoc1C)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000035488368 172223305 /nfs/dbraw/zinc/22/33/05/172223305.db2.gz MCCMLPJYZQFFDC-CYBMUJFWSA-N 0 1 257.293 2.066 10 0 CEAEMN O=S1(=O)CCC[C@@H](NC2CC2)c2ccccc21 ZINC000035760546 172398920 /nfs/dbraw/zinc/39/89/20/172398920.db2.gz XYUJMDXARNYQNV-GFCCVEGCSA-N 0 1 251.351 2.047 10 0 CEAEMN CCN[C@H]1CCS(=O)(=O)c2c(Cl)cccc21 ZINC000035761240 172399483 /nfs/dbraw/zinc/39/94/83/172399483.db2.gz FZYAKAPRZQINRS-JTQLQIEISA-N 0 1 259.758 2.168 10 0 CEAEMN [NH3+]CCCc1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000036093367 172437115 /nfs/dbraw/zinc/43/71/15/172437115.db2.gz GTXNQXVWASTZFN-UHFFFAOYSA-N 0 1 290.388 2.379 10 0 in-vivo CEAEMN CCCCCN(C)S(=O)(=O)c1ccc(CN)s1 ZINC000037172083 173005356 /nfs/dbraw/zinc/00/53/56/173005356.db2.gz ABDDMYKNOOJOHF-UHFFFAOYSA-N 0 1 276.427 2.018 10 0 CEAEMN 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1 290.407 2.308 10 0 CEAEMN CCC[N@@H+](CC1CC1)C[C@](NC)(C(=O)[O-])c1ccccc1 ZINC000045276749 175346923 /nfs/dbraw/zinc/34/69/23/175346923.db2.gz WPDAMCUFKXUYKU-QGZVFWFLSA-N 0 1 290.407 2.308 10 0 CEAEMN CCCN(CC1CC1)C[C@]([NH2+]C)(C(=O)[O-])c1ccccc1 ZINC000045276749 175346924 /nfs/dbraw/zinc/34/69/24/175346924.db2.gz WPDAMCUFKXUYKU-QGZVFWFLSA-N 0 1 290.407 2.308 10 0 CEAEMN CCN[C@@](C)(C[N@H+]1CCC[C@@H]1C1CCCC1)C(=O)[O-] ZINC000045277339 175347152 /nfs/dbraw/zinc/34/71/52/175347152.db2.gz KYVADACBSXFMBD-HIFRSBDPSA-N 0 1 268.401 2.094 10 0 CEAEMN CC[NH2+][C@@](C)(CN1CCC[C@@H]1C1CCCC1)C(=O)[O-] ZINC000045277339 175347153 /nfs/dbraw/zinc/34/71/53/175347153.db2.gz KYVADACBSXFMBD-HIFRSBDPSA-N 0 1 268.401 2.094 10 0 CEAEMN CCCCC[N@H+](C[C@](C)(NC1CC1)C(=O)[O-])C(C)C ZINC000045278540 175348214 /nfs/dbraw/zinc/34/82/14/175348214.db2.gz ADYRRWMLGUADOA-HNNXBMFYSA-N 0 1 270.417 2.482 10 0 CEAEMN CCCCC[N@@H+](C[C@](C)(NC1CC1)C(=O)[O-])C(C)C ZINC000045278540 175348216 /nfs/dbraw/zinc/34/82/16/175348216.db2.gz ADYRRWMLGUADOA-HNNXBMFYSA-N 0 1 270.417 2.482 10 0 CEAEMN CC[C@](C)(N)c1noc([C@H]2COc3ccccc32)n1 ZINC000070393355 175908064 /nfs/dbraw/zinc/90/80/64/175908064.db2.gz LHBCAMRKGAUOSC-HZMBPMFUSA-N 0 1 259.309 2.178 10 0 CEAEMN Cc1ccccc1CSc1cnc(C(=N)N)cn1 ZINC000071180573 176056318 /nfs/dbraw/zinc/05/63/18/176056318.db2.gz AIOCUCIXYXTECH-UHFFFAOYSA-N 0 1 258.350 2.361 10 0 CEAEMN CC[C@@H]1CC[C@@H](C(=O)[O-])[C@H]([N@H+](C)C[C@@H]2CCN(C)C2)C1 ZINC000071192711 176074531 /nfs/dbraw/zinc/07/45/31/176074531.db2.gz JNMHNXBGLLVAHU-KBUPBQIOSA-N 0 1 282.428 2.149 10 0 CEAEMN CC[C@@H]1CC[C@@H](C(=O)[O-])[C@H]([N@@H+](C)C[C@@H]2CCN(C)C2)C1 ZINC000071192711 176074532 /nfs/dbraw/zinc/07/45/32/176074532.db2.gz JNMHNXBGLLVAHU-KBUPBQIOSA-N 0 1 282.428 2.149 10 0 CEAEMN CN(C[C@H]1CC[N@@H+](C)C1)c1ccc(C(=O)[O-])cc1Cl ZINC000071193253 176075093 /nfs/dbraw/zinc/07/50/93/176075093.db2.gz OHXYLYAIJDEGDY-JTQLQIEISA-N 0 1 282.771 2.426 10 0 CEAEMN CCc1ccccc1NS(=O)(=O)c1cnccc1NC ZINC000071227800 176090696 /nfs/dbraw/zinc/09/06/96/176090696.db2.gz ODQIGIKCGQFVNT-UHFFFAOYSA-N 0 1 291.376 2.487 10 0 CEAEMN CN(C)C[C@H]1CCC[N@@H+]1Cc1ccc(F)cc1C(=O)[O-] ZINC000071265123 176098466 /nfs/dbraw/zinc/09/84/66/176098466.db2.gz AMNKURPKBGYNHO-CYBMUJFWSA-N 0 1 280.343 2.050 10 0 CEAEMN CN(C)C[C@H]1CCC[N@H+]1Cc1ccc(F)cc1C(=O)[O-] ZINC000071265123 176098468 /nfs/dbraw/zinc/09/84/68/176098468.db2.gz AMNKURPKBGYNHO-CYBMUJFWSA-N 0 1 280.343 2.050 10 0 CEAEMN Cn1c(CN)nnc1SCc1cccc(Cl)c1 ZINC000071373660 176139038 /nfs/dbraw/zinc/13/90/38/176139038.db2.gz AIXQBOOSKXUIAW-UHFFFAOYSA-N 0 1 268.773 2.220 10 0 CEAEMN NCc1nnc(SCc2ccc(Cl)nc2)n1C1CC1 ZINC000071376069 176141080 /nfs/dbraw/zinc/14/10/80/176141080.db2.gz KQRUXYRFIIPLED-UHFFFAOYSA-N 0 1 295.799 2.412 10 0 CEAEMN CC(C)[C@](C)(CC(=O)NCC[N@@H+](C)C1CCCC1)C(=O)[O-] ZINC000071377166 176142198 /nfs/dbraw/zinc/14/21/98/176142198.db2.gz WUQRUUGXVGIKTR-INIZCTEOSA-N 0 1 298.427 2.114 10 0 CEAEMN CN(C)c1ccc(-c2nc([C@@H]3CCCN3)no2)cc1 ZINC000071396502 176149992 /nfs/dbraw/zinc/14/99/92/176149992.db2.gz SLSXECRFMQHYNV-LBPRGKRZSA-N 0 1 258.325 2.227 10 0 CEAEMN CN(c1ccccc1)S(=O)(=O)c1ccccc1O ZINC000071595365 176218345 /nfs/dbraw/zinc/21/83/45/176218345.db2.gz NMRQQZGZVZXEBU-UHFFFAOYSA-N 0 1 263.318 2.217 10 0 CEAEMN COc1ccc(C[N@@H+](CC(=O)[O-])C(C)(C)C)cc1 ZINC000076655854 177045345 /nfs/dbraw/zinc/04/53/45/177045345.db2.gz KXSGEJATHRUREK-UHFFFAOYSA-N 0 1 251.326 2.380 10 0 CEAEMN Cc1nc(C)c(CN[C@H](C)C(=O)N2CCCCC2)s1 ZINC000076867154 177124940 /nfs/dbraw/zinc/12/49/40/177124940.db2.gz GJGBYGYSGWBSMC-LLVKDONJSA-N 0 1 281.425 2.251 10 0 CEAEMN CC(C)CS(=O)(=O)Nc1cccc(Cl)c1O ZINC000076937865 177133612 /nfs/dbraw/zinc/13/36/12/177133612.db2.gz XMHCCXXGKUYRBZ-UHFFFAOYSA-N 0 1 263.746 2.443 10 0 CEAEMN CC(C)c1ccc([C@H]2C[C@@H]2C(=O)NCc2nnc[nH]2)cc1 ZINC000076998333 177140395 /nfs/dbraw/zinc/14/03/95/177140395.db2.gz BGYBGKZVAAMXFF-KGLIPLIRSA-N 0 1 284.363 2.348 10 0 CEAEMN 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C[C@H]1CC[C@H](O)C[N@H+]1CCOc1ccccc1F ZINC000399170247 270367120 /nfs/dbraw/zinc/36/71/20/270367120.db2.gz CHFNWNZZTNHSCF-RYUDHWBXSA-N 0 1 253.317 2.050 10 0 CEAEMN CCN(CC)C(=O)[C@@H](C)N1CCC[C@@H](n2cc(C)cn2)C1 ZINC000247397729 276318844 /nfs/dbraw/zinc/31/88/44/276318844.db2.gz YBOBPEDQMMBCTD-HUUCEWRRSA-N 0 1 292.427 2.085 10 0 CEAEMN CN1CCN(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)CC1 ZINC000091730693 276927966 /nfs/dbraw/zinc/92/79/66/276927966.db2.gz NXYNNKRIULJCQO-CQSZACIVSA-N 0 1 293.798 2.080 10 0 CEAEMN C[C@H]1COC[C@H](C)N1CCc1ccc2c(c1)CCO2 ZINC000075766295 278461519 /nfs/dbraw/zinc/46/15/19/278461519.db2.gz CJUDFQRZQIDETP-STQMWFEESA-N 0 1 261.365 2.273 10 0 CEAEMN C[C@@H]1[C@H]([NH3+])CCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000312728729 279114671 /nfs/dbraw/zinc/11/46/71/279114671.db2.gz IUOFATXSQIPVAL-QMTHXVAHSA-N 0 1 270.332 2.107 10 0 CEAEMN CCN(CC1CC1)C(=O)[C@H](Cc1ccccc1)N(C)C ZINC000069972937 279170818 /nfs/dbraw/zinc/17/08/18/279170818.db2.gz AOPHLYWZJBSFEG-INIZCTEOSA-N 0 1 274.408 2.418 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/nfs/dbraw/zinc/83/11/45/631831145.db2.gz ITKBHLKGIXTATG-ZIAGYGMSSA-N 0 1 293.363 2.212 10 0 CEAEMN CC[N@H+]1C[C@H](C(=O)[O-])[C@@H](c2ccc(Cl)c(OC)c2)C1 ZINC000757192474 631832271 /nfs/dbraw/zinc/83/22/71/631832271.db2.gz QFVOEYPQYIZAMN-MNOVXSKESA-N 0 1 283.755 2.469 10 0 CEAEMN C[N@@H+]1C[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(=O)[O-])C1 ZINC000757193674 631832374 /nfs/dbraw/zinc/83/23/74/631832374.db2.gz UFCLWCCBJLETME-WDEREUQCSA-N 0 1 273.254 2.435 10 0 CEAEMN COc1ccc([C@H]2C[N@H+](C(C)C)C[C@@H]2C(=O)[O-])c(OC)c1 ZINC000757193789 631832462 /nfs/dbraw/zinc/83/24/62/631832462.db2.gz VWCXFTFUYRRYSR-KGLIPLIRSA-N 0 1 293.363 2.212 10 0 CEAEMN CC(C)[N@H+]1C[C@H](C(=O)[O-])[C@@H](c2ccc(F)c(F)c2)C1 ZINC000757190928 631832839 /nfs/dbraw/zinc/83/28/39/631832839.db2.gz KZDCRFIJMXDMNJ-MNOVXSKESA-N 0 1 269.291 2.473 10 0 CEAEMN C[C@](O)(C[N@H+]1CCC[C@@](C)(C(=O)[O-])C1)c1ccccc1 ZINC000062875679 639792793 /nfs/dbraw/zinc/79/27/93/639792793.db2.gz QXJUGOMWSWBYPY-CVEARBPZSA-N 0 1 277.364 2.081 10 0 CEAEMN Cc1cnc([C@H](C)NC(=O)[C@H](N)c2ccc(C)cc2)o1 ZINC000231743460 639876379 /nfs/dbraw/zinc/87/63/79/639876379.db2.gz OFWUGHCMGMAVRX-WCQYABFASA-N 0 1 273.336 2.169 10 0 CEAEMN CCO[C@@H]1C[C@H](OC(=O)CCc2nc[nH]n2)C12CCCC2 ZINC000151598568 640046438 /nfs/dbraw/zinc/04/64/38/640046438.db2.gz RKQRHMPVXJDBSJ-NEPJUHHUSA-N 0 1 293.367 2.018 10 0 CEAEMN CN[C@@H](C)C(=O)c1cc(Br)ccc1F ZINC000083256670 178372406 /nfs/dbraw/zinc/37/24/06/178372406.db2.gz OEMYYJZUUDIKKF-LURJTMIESA-N 0 1 260.106 2.379 10 0 CEAEMN CC(C)(O)CN1CCN(c2ccccc2Cl)CC1 ZINC000037693810 361923138 /nfs/dbraw/zinc/92/31/38/361923138.db2.gz PVDJVVZMNHQEDW-UHFFFAOYSA-N 0 1 268.788 2.233 10 0 CEAEMN Cc1ncc2n1CC[C@@H](c1nc(-c3cncs3)no1)C2 ZINC000329585077 282177567 /nfs/dbraw/zinc/17/75/67/282177567.db2.gz RBMFBJJFIMPQAO-SECBINFHSA-N 0 1 287.348 2.428 10 0 CEAEMN C[C@@H](C(=O)[O-])[N@@H+](Cc1cncc(Cl)c1)C1CC1 ZINC000621774173 349697017 /nfs/dbraw/zinc/69/70/17/349697017.db2.gz MGPHEGWKVQXHAJ-QMMMGPOBSA-N 0 1 254.717 2.173 10 0 CEAEMN COc1ccccc1CNC(=O)[C@H]1CCc2[nH]c(C)nc2C1 ZINC000220585863 539258673 /nfs/dbraw/zinc/25/86/73/539258673.db2.gz GSRPIJYHQREMFK-LBPRGKRZSA-N 0 1 299.374 2.148 10 0 CEAEMN COC[C@H](C)[N@@H+](C)CCCOc1ccccc1C(=O)[O-] ZINC000062753910 522593456 /nfs/dbraw/zinc/59/34/56/522593456.db2.gz FZJVTZOKJZQEBP-LBPRGKRZSA-N 0 1 281.352 2.120 10 0 CEAEMN CC[N@H+]1CCC[C@H](NC(=O)c2ccc([O-])c(Cl)c2)C1 ZINC000048482421 362276000 /nfs/dbraw/zinc/27/60/00/362276000.db2.gz SMFIUTSTTHFEPY-NSHDSACASA-N 0 1 282.771 2.260 10 0 CEAEMN CC(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1O ZINC000138517388 344390371 /nfs/dbraw/zinc/39/03/71/344390371.db2.gz AUWSQNHFLDLOSH-UHFFFAOYSA-N 0 1 276.313 2.428 10 0 CEAEMN N[C@H]1c2ccccc2CN(Cc2ccccc2)C1=O ZINC000138952073 344391525 /nfs/dbraw/zinc/39/15/25/344391525.db2.gz UQOGCKLGAPOGGZ-HNNXBMFYSA-N 0 1 252.317 2.229 10 0 CEAEMN CSc1n[nH]c2nc(Cl)nc(NC3CC3)c12 ZINC000144195484 344407255 /nfs/dbraw/zinc/40/72/55/344407255.db2.gz LQUOXECPUYUXPJ-UHFFFAOYSA-N 0 1 255.734 2.303 10 0 CEAEMN CC1(C)CCC[N@@H+](CC2(O)CCC(C(=O)[O-])CC2)C1 ZINC000232853776 344579817 /nfs/dbraw/zinc/57/98/17/344579817.db2.gz FHHWCZRFKPZEOI-UHFFFAOYSA-N 0 1 269.385 2.114 10 0 CEAEMN CC(C)(C)[C@@H](O)C[N@H+]1CCc2c(cccc2C(=O)[O-])C1 ZINC000312482719 344738821 /nfs/dbraw/zinc/73/88/21/344738821.db2.gz WWYAIGVFSSIUOM-AWEZNQCLSA-N 0 1 277.364 2.150 10 0 CEAEMN CN[C@@H](C)c1nc2c[nH]cc(Br)c-2n1 ZINC000306744061 344716881 /nfs/dbraw/zinc/71/68/81/344716881.db2.gz HZSGGCUKVUIEQN-YFKPBYRVSA-N 0 1 255.119 2.001 10 0 CEAEMN Cc1[nH]ncc1C(=O)Nc1cc(Cl)ccc1N ZINC000083790562 178747180 /nfs/dbraw/zinc/74/71/80/178747180.db2.gz TZLZKGOYDOGVQF-UHFFFAOYSA-N 0 1 250.689 2.206 10 0 CEAEMN COC[C@@]1(C(=O)[O-])CC[N@@H+](Cc2cc(C)ccc2C)C1 ZINC000383818557 344828210 /nfs/dbraw/zinc/82/82/10/344828210.db2.gz GFZGXEMRGDTOJK-MRXNPFEDSA-N 0 1 277.364 2.227 10 0 CEAEMN Cc1cc(C)c(CN2CC[C@H]3OCC[NH2+][C@@H]3C2)c(C)c1 ZINC000404118365 344878283 /nfs/dbraw/zinc/87/82/83/344878283.db2.gz LXAOPEKLHYNWMC-IAGOWNOFSA-N 0 1 274.408 2.175 10 0 CEAEMN CCn1nc(CN2CCC[C@@H](O)[C@@H]2C)c2ccccc21 ZINC000295105504 199347072 /nfs/dbraw/zinc/34/70/72/199347072.db2.gz VMNGJLLOJBFJDT-BLLLJJGKSA-N 0 1 273.380 2.401 10 0 CEAEMN CCCN[C@H](c1cnn(C)c1C)c1ccncc1F ZINC000097418057 185598949 /nfs/dbraw/zinc/59/89/49/185598949.db2.gz CBZQFBQOWNGKPV-AWEZNQCLSA-N 0 1 262.332 2.352 10 0 CEAEMN CC(C)NCc1nnnn1[C@@H]1CC[C@@H](C)[C@@H](C)C1 ZINC000085059472 178945135 /nfs/dbraw/zinc/94/51/35/178945135.db2.gz XSXKPCZDBHXICW-GRYCIOLGSA-N 0 1 251.378 2.168 10 0 CEAEMN CCCOc1cncc([C@@H](NN)C(C)(C)N2CCCC2)c1 ZINC000097581485 185630120 /nfs/dbraw/zinc/63/01/20/185630120.db2.gz CTZYCHAXZJUQFG-OAHLLOKOSA-N 0 1 292.427 2.249 10 0 CEAEMN CCNC(=O)CN[C@H](C)c1cnc2ccsc2c1 ZINC000085433404 179060237 /nfs/dbraw/zinc/06/02/37/179060237.db2.gz XUYVYMIGBNWLNN-SECBINFHSA-N 0 1 263.366 2.083 10 0 CEAEMN CCC(CC)c1ncc(I)c(=O)[nH]1 ZINC000085463707 179070203 /nfs/dbraw/zinc/07/02/03/179070203.db2.gz OGJWJFLJYKLBOH-UHFFFAOYSA-N 0 1 292.120 2.278 10 0 CEAEMN CCC(C)(C)NC(=O)[C@H](C)N[C@H](CO)c1ccccc1 ZINC000063002812 362743023 /nfs/dbraw/zinc/74/30/23/362743023.db2.gz LYGRPANULJKMIJ-GXTWGEPZSA-N 0 1 278.396 2.003 10 0 CEAEMN C[C@@H](N)c1nc(CN(C)CC(F)(F)F)cs1 ZINC000085549901 179093149 /nfs/dbraw/zinc/09/31/49/179093149.db2.gz VCFKTMFRYMKAAD-ZCFIWIBFSA-N 0 1 253.293 2.157 10 0 CEAEMN CCc1nc2c(n1-c1ccc(F)cc1F)CCNC2 ZINC000085567774 179095249 /nfs/dbraw/zinc/09/52/49/179095249.db2.gz LAUFGBVTAOLRLL-UHFFFAOYSA-N 0 1 263.291 2.359 10 0 CEAEMN CN(CCCn1cnc2c1CCNC2)c1ccccc1 ZINC000085567030 179095694 /nfs/dbraw/zinc/09/56/94/179095694.db2.gz AXPKFAVRLBVWEQ-UHFFFAOYSA-N 0 1 270.380 2.055 10 0 CEAEMN C[C@H]([C@@H]1CCCO1)n1c2c(nc1C1CC1)CNCC2 ZINC000085570116 179095842 /nfs/dbraw/zinc/09/58/42/179095842.db2.gz HGBXVVZRBDTLDP-YGRLFVJLSA-N 0 1 261.369 2.146 10 0 CEAEMN CO[C@H]1CCC[C@H]1n1c2c(nc1C1CC1)CNCC2 ZINC000085570820 179096214 /nfs/dbraw/zinc/09/62/14/179096214.db2.gz XPUYATYXCILQHQ-KGLIPLIRSA-N 0 1 261.369 2.146 10 0 CEAEMN C[C@@H]([C@H]1CCCO1)n1c2c(nc1C1CC1)CNCC2 ZINC000085570120 179096393 /nfs/dbraw/zinc/09/63/93/179096393.db2.gz HGBXVVZRBDTLDP-IINYFYTJSA-N 0 1 261.369 2.146 10 0 CEAEMN Cn1nccc1[C@@H](N)c1cc(F)cc(Br)c1 ZINC000085633778 179108444 /nfs/dbraw/zinc/10/84/44/179108444.db2.gz JZNNPHSUSUCRLY-NSHDSACASA-N 0 1 284.132 2.370 10 0 CEAEMN O=C1NCCC[C@H]1NCc1cc(F)cc(C(F)(F)F)c1 ZINC000129451058 365858699 /nfs/dbraw/zinc/85/86/99/365858699.db2.gz SKZALZUZBPZZLR-LLVKDONJSA-N 0 1 290.260 2.213 10 0 CEAEMN NNc1cc(C2CC2)nc([C@@H]2Cc3ccccc32)n1 ZINC000086490653 179302266 /nfs/dbraw/zinc/30/22/66/179302266.db2.gz XPWXBJSDPGNBQK-GFCCVEGCSA-N 0 1 252.321 2.328 10 0 CEAEMN C[C@H](N[C@H]1CCC[C@@H]1S(C)(=O)=O)c1cccc(F)c1 ZINC000086671741 179317996 /nfs/dbraw/zinc/31/79/96/179317996.db2.gz AFWNDTIXQKPNOU-BPNCWPANSA-N 0 1 285.384 2.442 10 0 CEAEMN CS(=O)(=O)[C@@H]1CCC[C@@H]1NCc1ccc(F)c(F)c1 ZINC000086675630 179318670 /nfs/dbraw/zinc/31/86/70/179318670.db2.gz UEGJZJYQRRIVLU-QWHCGFSZSA-N 0 1 289.347 2.020 10 0 CEAEMN CS(=O)(=O)[C@@H]1CCC[C@@H]1NCc1ccc(Cl)s1 ZINC000086676157 179319231 /nfs/dbraw/zinc/31/92/31/179319231.db2.gz GYKFYBBJFOZAPP-VHSXEESVSA-N 0 1 293.841 2.457 10 0 CEAEMN COc1cc(C[N@H+]2CCC[C@@H](CC(=O)[O-])C2)ccc1O ZINC000086756831 179323817 /nfs/dbraw/zinc/32/38/17/179323817.db2.gz ATXHIJSVBJBCLK-NSHDSACASA-N 0 1 279.336 2.088 10 0 CEAEMN COc1ccc(C[C@@H](C)[N@@H+](C)[C@@H](C)C(=O)[O-])cc1OC ZINC000086756387 179323840 /nfs/dbraw/zinc/32/38/40/179323840.db2.gz DLUXATHXSTWMGP-MNOVXSKESA-N 0 1 281.352 2.040 10 0 CEAEMN C[C@@H](CCc1ccc(O)cc1)[N@@H+](C)[C@@H](C)C(=O)[O-] ZINC000086756335 179323970 /nfs/dbraw/zinc/32/39/70/179323970.db2.gz OTVSYWKRVYGYJG-QWRGUYRKSA-N 0 1 251.326 2.118 10 0 CEAEMN C[C@H](c1cc(F)ccc1F)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000086760329 179324346 /nfs/dbraw/zinc/32/43/46/179324346.db2.gz DZKHAHLAUJBOTL-LLVKDONJSA-N 0 1 298.333 2.118 10 0 CEAEMN CC[N@H+](Cc1ccc(OC)cc1OC)C[C@@H](C)C(=O)[O-] ZINC000086761654 179324859 /nfs/dbraw/zinc/32/48/59/179324859.db2.gz ABOSIIVHZBSZPG-LLVKDONJSA-N 0 1 281.352 2.246 10 0 CEAEMN CCn1cc([C@@H](C)[N@@H+](CC)C(C)(C)C(=O)[O-])cn1 ZINC000086759732 179324919 /nfs/dbraw/zinc/32/49/19/179324919.db2.gz GOTBISDVCUTAMP-SNVBAGLBSA-N 0 1 253.346 2.149 10 0 CEAEMN CCc1ccc([C@@H](C)N2CCC[N@@H+](CC(=O)[O-])CC2)cc1 ZINC000086760360 179324996 /nfs/dbraw/zinc/32/49/96/179324996.db2.gz GIURRTLRLLUNTP-CQSZACIVSA-N 0 1 290.407 2.402 10 0 CEAEMN CCc1ccc([C@@H](C)[N@@H+]2CCCN(CC(=O)[O-])CC2)cc1 ZINC000086760360 179324998 /nfs/dbraw/zinc/32/49/98/179324998.db2.gz GIURRTLRLLUNTP-CQSZACIVSA-N 0 1 290.407 2.402 10 0 CEAEMN CCc1ccc([C@@H](C)[N@H+]2CCCN(CC(=O)[O-])CC2)cc1 ZINC000086760360 179324999 /nfs/dbraw/zinc/32/49/99/179324999.db2.gz GIURRTLRLLUNTP-CQSZACIVSA-N 0 1 290.407 2.402 10 0 CEAEMN CC[N@H+](Cc1ccc(C(=O)OC)cc1)C[C@H](C)C(=O)[O-] ZINC000086761046 179325081 /nfs/dbraw/zinc/32/50/81/179325081.db2.gz LYCQSERMUQMNEG-NSHDSACASA-N 0 1 279.336 2.016 10 0 CEAEMN CCCN1CCC([N@@H+](CC)[C@@H](C)CC(=O)[O-])CC1 ZINC000086763106 179325788 /nfs/dbraw/zinc/32/57/88/179325788.db2.gz GTLYPZPSFRYMTN-LBPRGKRZSA-N 0 1 256.390 2.046 10 0 CEAEMN CCOc1cc(C[N@@H+](CC)[C@@H](C)CC(=O)[O-])ccc1O ZINC000086763370 179325850 /nfs/dbraw/zinc/32/58/50/179325850.db2.gz HFJFSYYBJORGMD-NSHDSACASA-N 0 1 281.352 2.476 10 0 CEAEMN CCn1cc([C@H](C)[N@@H+](CC)C[C@@H](C)C(=O)[O-])cn1 ZINC000086761762 179326012 /nfs/dbraw/zinc/32/60/12/179326012.db2.gz AKBYRKDBLMGORD-MNOVXSKESA-N 0 1 253.346 2.007 10 0 CEAEMN C[C@@H]1CC[C@H](N2CCC([N@@H+]3CCC[C@@H]3C(=O)[O-])CC2)C1 ZINC000086776255 179328998 /nfs/dbraw/zinc/32/89/98/179328998.db2.gz QFCLYHRIODVROM-VHDGCEQUSA-N 0 1 280.412 2.188 10 0 CEAEMN C[C@@H]1CC[C@H](N2CCC([N@H+]3CCC[C@@H]3C(=O)[O-])CC2)C1 ZINC000086776255 179328999 /nfs/dbraw/zinc/32/89/99/179328999.db2.gz QFCLYHRIODVROM-VHDGCEQUSA-N 0 1 280.412 2.188 10 0 CEAEMN C[C@@H]1CC[C@@H](N2CCC([N@@H+]3CCC[C@@H]3C(=O)[O-])CC2)C1 ZINC000086776259 179329014 /nfs/dbraw/zinc/32/90/14/179329014.db2.gz QFCLYHRIODVROM-BPLDGKMQSA-N 0 1 280.412 2.188 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O=C([O-])CN1CCC[N@H+]([C@@H]2CCC[C@@H](C3CC3)C2)CC1 ZINC000086760612 179324630 /nfs/dbraw/zinc/32/46/30/179324630.db2.gz LSVLBMQBVZZLMH-HUUCEWRRSA-N 0 1 280.412 2.048 10 0 CEAEMN CC[C@@H]1C[C@@H]([N@H+]2Cc3ccccc3C[C@@H]2C(=O)[O-])CCO1 ZINC000086760009 179324760 /nfs/dbraw/zinc/32/47/60/179324760.db2.gz BTMWWJSZECOCEF-ARFHVFGLSA-N 0 1 289.375 2.456 10 0 CEAEMN COc1ccc(C[C@@H](C)[N@@H+](C)C(C)(C)C(=O)[O-])cc1OC ZINC000086762177 179325923 /nfs/dbraw/zinc/32/59/23/179325923.db2.gz YNPYHJXKDGWPLT-LLVKDONJSA-N 0 1 295.379 2.430 10 0 CEAEMN CC1(C)C[C@@H]([N@H+]2CC[C@@](C(=O)[O-])(C(F)(F)F)C2)CCO1 ZINC000086773117 179326171 /nfs/dbraw/zinc/32/61/71/179326171.db2.gz QJMNWVNIKYKIFL-JOYOIKCWSA-N 0 1 295.301 2.283 10 0 CEAEMN CCC[N@@H+](CC(=O)[O-])Cc1ccc(O)c(OCC)c1 ZINC000086775958 179327326 /nfs/dbraw/zinc/32/73/26/179327326.db2.gz UGPCUYOLNXNTOH-UHFFFAOYSA-N 0 1 267.325 2.088 10 0 CEAEMN CC(=O)Nc1ccc(C[N@H+]2CCCC[C@@H]2CC(=O)[O-])cc1 ZINC000086775620 179327460 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/nfs/dbraw/zinc/55/37/88/415553788.db2.gz JRMPSIUGHXUAQQ-OAHLLOKOSA-N 0 1 269.385 2.378 10 0 CEAEMN COc1ccc(Cl)c(-n2c(N)n[nH]c2=S)c1 ZINC000070882596 176010240 /nfs/dbraw/zinc/01/02/40/176010240.db2.gz YASFYRUULFOSQP-UHFFFAOYSA-N 0 1 256.718 2.174 10 0 CEAEMN c1cn(C[C@H]2OCCc3ccccc32)c(CNC2CC2)n1 ZINC000071092294 176032071 /nfs/dbraw/zinc/03/20/71/176032071.db2.gz MLXHFNYTRIVVFP-MRXNPFEDSA-N 0 1 283.375 2.449 10 0 CEAEMN CC[C@@H]1CCC[C@@H](Sc2nnc(CN)n2C)C1 ZINC000071150245 176045265 /nfs/dbraw/zinc/04/52/65/176045265.db2.gz CSRWJPQQPZJBCL-NXEZZACHSA-N 0 1 254.403 2.335 10 0 CEAEMN C[C@H]1CCC[C@H](S(=O)(=O)c2nc3cc(N)ccc3[nH]2)C1 ZINC000071157927 176045762 /nfs/dbraw/zinc/04/57/62/176045762.db2.gz XBXRRGLYFQQIPD-ONGXEEELSA-N 0 1 293.392 2.498 10 0 CEAEMN Cc1cc(N(C)C[C@@H]2CC[N@@H+](C)C2)ccc1C(=O)[O-] ZINC000071189497 176065910 /nfs/dbraw/zinc/06/59/10/176065910.db2.gz KXKKNIQVCBCIML-GFCCVEGCSA-N 0 1 262.353 2.081 10 0 CEAEMN NC(=O)c1cccc(CNc2cccc3[nH]ncc32)c1 ZINC000071205048 176079603 /nfs/dbraw/zinc/07/96/03/176079603.db2.gz KGALRWUEXRMUPQ-UHFFFAOYSA-N 0 1 266.304 2.274 10 0 CEAEMN c1nc2c(ncnc2Nc2ccc3c(c2)CCCN3)[nH]1 ZINC000071214990 176086354 /nfs/dbraw/zinc/08/63/54/176086354.db2.gz PLDNBTVUZRCTQF-UHFFFAOYSA-N 0 1 266.308 2.455 10 0 CEAEMN CCC[N@@H+](CCN(C)C)Cc1ccc(F)cc1C(=O)[O-] ZINC000071264976 176097997 /nfs/dbraw/zinc/09/79/97/176097997.db2.gz NWYDSWLIEGIJOL-UHFFFAOYSA-N 0 1 282.359 2.298 10 0 CEAEMN CCCN(CC[NH+](C)C)Cc1ccc(F)cc1C(=O)[O-] ZINC000071264976 176098000 /nfs/dbraw/zinc/09/80/00/176098000.db2.gz NWYDSWLIEGIJOL-UHFFFAOYSA-N 0 1 282.359 2.298 10 0 CEAEMN Cn1ccnc1Cn1c(N)nc2cccc(Cl)c21 ZINC000071274547 176106026 /nfs/dbraw/zinc/10/60/26/176106026.db2.gz XXLBVTKWQZPZAS-UHFFFAOYSA-N 0 1 261.716 2.054 10 0 CEAEMN O=C([O-])CCCCC[N@H+]1CCO[C@@H]2CCCC[C@H]21 ZINC000071286625 176110050 /nfs/dbraw/zinc/11/00/50/176110050.db2.gz XOLHVGUDBLBPSJ-CHWSQXEVSA-N 0 1 255.358 2.275 10 0 CEAEMN CCC([NH3+])(CC)c1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000071396872 176150102 /nfs/dbraw/zinc/15/01/02/176150102.db2.gz KQFRXKLSNCJYKK-UHFFFAOYSA-N 0 1 257.337 2.411 10 0 CEAEMN O=C1CCNC[C@@H]1Cc1cccc(Br)c1 ZINC000071599559 176224735 /nfs/dbraw/zinc/22/47/35/176224735.db2.gz UWNPUOOCWBLAIK-JTQLQIEISA-N 0 1 268.154 2.170 10 0 CEAEMN COc1ccccc1[C@H]1Cc2[nH]nc(C)c2[C@@H](O)C1 ZINC000072415260 176399197 /nfs/dbraw/zinc/39/91/97/176399197.db2.gz RAUOTDNGTAGVME-GWCFXTLKSA-N 0 1 258.321 2.490 10 0 CEAEMN O=C(Nc1nccs1)c1[nH]c(=O)nc2ccccc21 ZINC000074743827 176607526 /nfs/dbraw/zinc/60/75/26/176607526.db2.gz TYRZLBJUUBLBPJ-UHFFFAOYSA-N 0 1 272.289 2.044 10 0 CEAEMN Fc1ccc(-n2ccc(CCNCc3cocn3)n2)cc1 ZINC000192319690 227788302 /nfs/dbraw/zinc/78/83/02/227788302.db2.gz JAOGBIXMPQRPBZ-UHFFFAOYSA-N 0 1 286.310 2.332 10 0 CEAEMN COc1cccc(-c2noc([C@@H](C)NCC(C)(C)O)n2)c1 ZINC000174327096 278006456 /nfs/dbraw/zinc/00/64/56/278006456.db2.gz AAFJHNSXQLYYHF-SNVBAGLBSA-N 0 1 291.351 2.167 10 0 CEAEMN Cc1ccccc1[C@@H](C)NC(=O)c1cnccc1N ZINC000127507630 281356052 /nfs/dbraw/zinc/35/60/52/281356052.db2.gz DHNRJQBCLPBFJA-LLVKDONJSA-N 0 1 255.321 2.463 10 0 CEAEMN C[C@H](C(=O)N[C@@H](C)c1ccccc1)N(C)C[C@H]1CCCO1 ZINC000245382488 289359814 /nfs/dbraw/zinc/35/98/14/289359814.db2.gz JMGGHFOQIGLXDT-SQWLQELKSA-N 0 1 290.407 2.363 10 0 CEAEMN FC1(F)CCC[C@@H](CN2CCOC[C@H]2c2nnc[nH]2)C1 ZINC000328916833 303125899 /nfs/dbraw/zinc/12/58/99/303125899.db2.gz RLIOXCWIXAIBOP-MNOVXSKESA-N 0 1 286.326 2.004 10 0 CEAEMN CCC[C@H]1CCC[N@@H+](Cc2oncc2C(=O)[O-])C1 ZINC000572049366 314119500 /nfs/dbraw/zinc/11/95/00/314119500.db2.gz UHNZVSCKMCBPRX-JTQLQIEISA-N 0 1 252.314 2.385 10 0 CEAEMN CC[N@@H+](CCOc1ccccc1C)C[C@@H](C)C(=O)[O-] ZINC000061218776 521152963 /nfs/dbraw/zinc/15/29/63/521152963.db2.gz DADDNMRISDZXBE-CYBMUJFWSA-N 0 1 265.353 2.416 10 0 CEAEMN CCC(C)(C)[N@H+](C)C[C@@](NC)(C(=O)[O-])c1ccccc1 ZINC000069443446 521303102 /nfs/dbraw/zinc/30/31/02/521303102.db2.gz PWLXFSPVEGAVLP-INIZCTEOSA-N 0 1 278.396 2.306 10 0 CEAEMN CCC(C)(C)[N@@H+](C)C[C@@](NC)(C(=O)[O-])c1ccccc1 ZINC000069443446 521303113 /nfs/dbraw/zinc/30/31/13/521303113.db2.gz PWLXFSPVEGAVLP-INIZCTEOSA-N 0 1 278.396 2.306 10 0 CEAEMN C[NH2+][C@@](C)(C[C@H](C)N1CCC2(CCCC2)CC1)C(=O)[O-] ZINC000068645422 522419719 /nfs/dbraw/zinc/41/97/19/522419719.db2.gz FUJLRCUTULAVMV-ZFWWWQNUSA-N 0 1 282.428 2.484 10 0 CEAEMN CC(C)(C)NCc1cc(CN2CCOCC2(C)C)on1 ZINC000052546118 518764423 /nfs/dbraw/zinc/76/44/23/518764423.db2.gz BZZNKDPHXJRXML-UHFFFAOYSA-N 0 1 281.400 2.174 10 0 CEAEMN CC(C)CNCc1nnnn1[C@@H]1CCCc2sccc21 ZINC000061367293 519748810 /nfs/dbraw/zinc/74/88/10/519748810.db2.gz RPZFYKZHHBTLQE-GFCCVEGCSA-N 0 1 291.424 2.406 10 0 CEAEMN CC(C)C[C@@H](CN(C)C)Nc1nccn(C(C)C)c1=O ZINC000061765400 519776268 /nfs/dbraw/zinc/77/62/68/519776268.db2.gz ZISCJQOZCRQISW-ZDUSSCGKSA-N 0 1 280.416 2.212 10 0 CEAEMN CCCN[C@@H](CS(C)(=O)=O)c1ccccc1Cl ZINC000052789225 520010800 /nfs/dbraw/zinc/01/08/00/520010800.db2.gz UYEPHFQNNWJHDI-LBPRGKRZSA-N 0 1 275.801 2.425 10 0 CEAEMN CCNCc1nnc(-c2ccc(OC(F)F)cc2)o1 ZINC000050615523 520023242 /nfs/dbraw/zinc/02/32/42/520023242.db2.gz ADQIEJNIEMMDTO-UHFFFAOYSA-N 0 1 269.251 2.448 10 0 CEAEMN CCNCc1nccn1CC(=O)Nc1ccccc1Cl ZINC000051004874 520024054 /nfs/dbraw/zinc/02/40/54/520024054.db2.gz FNIVAEPOBHWUNS-UHFFFAOYSA-N 0 1 292.770 2.285 10 0 CEAEMN CCNCc1nnc(-c2cccc3cccnc32)o1 ZINC000061439312 520025755 /nfs/dbraw/zinc/02/57/55/520025755.db2.gz HEBXUPFRZYEKDG-UHFFFAOYSA-N 0 1 254.293 2.394 10 0 CEAEMN CCCN[C@H](CS(C)(=O)=O)c1cc(C)ccc1OC ZINC000054930593 520084692 /nfs/dbraw/zinc/08/46/92/520084692.db2.gz UBCVZLONEUVKHA-CYBMUJFWSA-N 0 1 285.409 2.089 10 0 CEAEMN CC(C)n1ncc2cc(NCc3cnc[nH]3)cnc21 ZINC000054763751 520085205 /nfs/dbraw/zinc/08/52/05/520085205.db2.gz LCNLJDVDYADWIE-UHFFFAOYSA-N 0 1 256.313 2.347 10 0 CEAEMN CCN(C(=O)C[N@@H+](CC)[C@@H](C)CC(=O)[O-])C1=CCCC1 ZINC000061183322 520307938 /nfs/dbraw/zinc/30/79/38/520307938.db2.gz OBFGONQOSKGCAS-LBPRGKRZSA-N 0 1 282.384 2.088 10 0 CEAEMN CCNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000050636465 520325340 /nfs/dbraw/zinc/32/53/40/520325340.db2.gz VAMCKADUTTUHNT-UHFFFAOYSA-N 0 1 283.378 2.376 10 0 CEAEMN CC[N@@H+](CC(=O)Nc1ccc(C)cc1)[C@H](C)CC(=O)[O-] ZINC000061183215 520357090 /nfs/dbraw/zinc/35/70/90/520357090.db2.gz QXICTASQBTUXCG-GFCCVEGCSA-N 0 1 278.352 2.119 10 0 CEAEMN CC[N@@H+](CC(=O)Nc1cccc(C)c1)[C@@H](C)CC(=O)[O-] ZINC000061183217 520363711 /nfs/dbraw/zinc/36/37/11/520363711.db2.gz GTFUQZVSARYECH-LBPRGKRZSA-N 0 1 278.352 2.119 10 0 CEAEMN CCO[C@H](CC[N@@H+](C)Cc1ccccc1C)C(=O)[O-] ZINC000062755215 520502244 /nfs/dbraw/zinc/50/22/44/520502244.db2.gz ROAQATDFHZPSIA-CQSZACIVSA-N 0 1 265.353 2.307 10 0 CEAEMN CCCCOCCNc1[nH+]c(C)ccc1C(=O)[O-] ZINC000054529581 520784790 /nfs/dbraw/zinc/78/47/90/520784790.db2.gz UBJRAFZQYCNDAB-UHFFFAOYSA-N 0 1 252.314 2.317 10 0 CEAEMN CCN(CC)[C@H](CNC(=O)[C@H]1CC[C@H](C)O1)c1ccco1 ZINC000150980264 520866090 /nfs/dbraw/zinc/86/60/90/520866090.db2.gz PUOTVOSICKBEGZ-GZBFAFLISA-N 0 1 294.395 2.346 10 0 CEAEMN CC[N@@H+](C[C@@H]1COc2ccccc2O1)C(C)(C)C(=O)[O-] ZINC000061176343 521232906 /nfs/dbraw/zinc/23/29/06/521232906.db2.gz JEILZGVFEWTZDS-LLVKDONJSA-N 0 1 279.336 2.012 10 0 CEAEMN CC[N@H+](Cc1cccc(OC)c1)C[C@@H](C)C(=O)[O-] ZINC000061219760 521354837 /nfs/dbraw/zinc/35/48/37/521354837.db2.gz ZUYBZTDACSQENR-LLVKDONJSA-N 0 1 251.326 2.238 10 0 CEAEMN CCCc1ccc(NS(=O)(=O)c2cccnc2N)cc1 ZINC000050653157 521402532 /nfs/dbraw/zinc/40/25/32/521402532.db2.gz KOPZYDKBXAUOSJ-UHFFFAOYSA-N 0 1 291.376 2.417 10 0 CEAEMN CC[N@@H+](Cc1cn2c(n1)nc(C)cc2C)C(C)(C)C(=O)[O-] ZINC000061176306 521430636 /nfs/dbraw/zinc/43/06/36/521430636.db2.gz BPTMWELCXIXZRC-UHFFFAOYSA-N 0 1 290.367 2.031 10 0 CEAEMN CCN1CCC([N@@H+](C)[C@@H]2CCCC[C@@H]2C(=O)[O-])CC1 ZINC000062754748 521567259 /nfs/dbraw/zinc/56/72/59/521567259.db2.gz AXFTVYMVDFIRLG-UONOGXRCSA-N 0 1 268.401 2.046 10 0 CEAEMN CC[C@@H](C)[N@@H+](C)CCOc1ccc(CC(=O)[O-])cc1 ZINC000062751582 522060146 /nfs/dbraw/zinc/06/01/46/522060146.db2.gz 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ZINC000090898809 180057712 /nfs/dbraw/zinc/05/77/12/180057712.db2.gz VXJBIZAOCMHBOB-SNVBAGLBSA-N 0 1 288.376 2.045 10 0 CEAEMN CC[C@]1(C)C[C@@H]([N@H+]2CCSC[C@@H]2CC(=O)[O-])CCO1 ZINC000091133161 180101649 /nfs/dbraw/zinc/10/16/49/180101649.db2.gz FUFYQLQNCFMIKR-SGMGOOAPSA-N 0 1 287.425 2.226 10 0 CEAEMN C[C@@H](c1cccc(O)c1)[N@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000091132997 180102033 /nfs/dbraw/zinc/10/20/33/180102033.db2.gz HCZFTEXQNFCAPT-JQWIXIFHSA-N 0 1 281.377 2.345 10 0 CEAEMN COCc1ccccc1C[N@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000091133018 180102405 /nfs/dbraw/zinc/10/24/05/180102405.db2.gz QPKZXDIWMPSTAO-AWEZNQCLSA-N 0 1 295.404 2.225 10 0 CEAEMN CCN[C@H]1C(=O)Nc2cc(S[C@@H](C)CCO)ccc21 ZINC000091264463 180116543 /nfs/dbraw/zinc/11/65/43/180116543.db2.gz CJGKQXVGPQCWMV-TVQRCGJNSA-N 0 1 280.393 2.152 10 0 CEAEMN CC(C)n1cncc1[C@H](NC1CCCCCC1)C(N)=O ZINC000091272619 180118210 /nfs/dbraw/zinc/11/82/10/180118210.db2.gz SMKHEIKXTLENQB-AWEZNQCLSA-N 0 1 278.400 2.303 10 0 CEAEMN CN(Cc1ccc(N)cc1Br)CC1CC(O)C1 ZINC000091461640 180161350 /nfs/dbraw/zinc/16/13/50/180161350.db2.gz LPUCUTDVLDJKIR-UHFFFAOYSA-N 0 1 299.212 2.234 10 0 CEAEMN Cc1cc(OCCN2CC(CO)C2)ccc1C(C)C ZINC000091468139 180164843 /nfs/dbraw/zinc/16/48/43/180164843.db2.gz LKUIFIPVYOBIEA-UHFFFAOYSA-N 0 1 263.381 2.421 10 0 CEAEMN CC(C)n1c(=S)[n-]nc1N1CCC[C@@H]([NH+](C)C)C1 ZINC000091392144 180145159 /nfs/dbraw/zinc/14/51/59/180145159.db2.gz OXKSQEBKHLLTMH-SNVBAGLBSA-N 0 1 269.418 2.052 10 0 CEAEMN CCOC(=O)[C@H]1C[C@@]12CC[N@@H+](Cc1ccccc1)C2 ZINC000104853503 186028977 /nfs/dbraw/zinc/02/89/77/186028977.db2.gz FCWLRKKKNGDVQE-GDBMZVCRSA-N 0 1 259.349 2.462 10 0 CEAEMN Cc1nc2ccc(CN3C[C@@]4(CCOC4)CCC3=O)cc2[nH]1 ZINC000091563385 180193002 /nfs/dbraw/zinc/19/30/02/180193002.db2.gz YUIQRTJJOWHXHR-KRWDZBQOSA-N 0 1 299.374 2.400 10 0 CEAEMN Cc1cc(CC(=O)C(C)(C)N2CCCCC2)n(C)n1 ZINC000091563731 180193017 /nfs/dbraw/zinc/19/30/17/180193017.db2.gz YSZQAAMLXLTCRA-UHFFFAOYSA-N 0 1 263.385 2.105 10 0 CEAEMN CCc1ccc([C@@H](O)C(C)(C)N2CCOCC2)cc1 ZINC000091565676 180193375 /nfs/dbraw/zinc/19/33/75/180193375.db2.gz KUONQJXFHWAQDN-OAHLLOKOSA-N 0 1 263.381 2.393 10 0 CEAEMN CC[C@](C)(C(=O)c1c(C)ccnc1N)N1CCCC1 ZINC000091601751 180202842 /nfs/dbraw/zinc/20/28/42/180202842.db2.gz UCDQZYVMZZURCA-OAHLLOKOSA-N 0 1 261.369 2.419 10 0 CEAEMN CC[C@@](C)([C@@H](O)Cc1ccc(F)cc1)N1CCOCC1 ZINC000091611415 180206853 /nfs/dbraw/zinc/20/68/53/180206853.db2.gz UAZRHUVESINQFL-HOTGVXAUSA-N 0 1 281.371 2.230 10 0 CEAEMN CN1CCCC[C@H]1COc1nc(Cl)ncc1F ZINC000091655071 180217434 /nfs/dbraw/zinc/21/74/34/180217434.db2.gz IVZUAGIDYBCBRF-QMMMGPOBSA-N 0 1 259.712 2.132 10 0 CEAEMN CC(C)(C)c1nsc(NC[C@@H]2CN3CCC[C@@H]3CO2)n1 ZINC000091673075 180223919 /nfs/dbraw/zinc/22/39/19/180223919.db2.gz AEOVGBWVZNXAIO-GHMZBOCLSA-N 0 1 296.440 2.111 10 0 CEAEMN CCN[C@@H](c1cc(Cl)ccc1OC)[C@@H]1CN(C)CCO1 ZINC000091718706 180233827 /nfs/dbraw/zinc/23/38/27/180233827.db2.gz WMHYBEPKUKODHA-GJZGRUSLSA-N 0 1 298.814 2.330 10 0 CEAEMN CCCN[C@H](c1c(F)cccc1F)[C@@H]1CN(C)CCO1 ZINC000091719159 180234067 /nfs/dbraw/zinc/23/40/67/180234067.db2.gz DXJINSXNMORVAV-ZFWWWQNUSA-N 0 1 284.350 2.336 10 0 CEAEMN COCCCN(CCOC)[C@H](C)c1ccc(C(=O)OC)o1 ZINC000091781506 180253324 /nfs/dbraw/zinc/25/33/24/180253324.db2.gz PEOVFJHFBCGPKR-GFCCVEGCSA-N 0 1 299.367 2.112 10 0 CEAEMN C[C@@H](c1ccc(C(=O)[O-])o1)[N@@H+](CCO)C1CCCC1 ZINC000091781697 180253918 /nfs/dbraw/zinc/25/39/18/180253918.db2.gz LBCAZBJDHKLZLD-JTQLQIEISA-N 0 1 267.325 2.276 10 0 CEAEMN COC[C@@H](C)N(C)[C@@H](C)c1ccc(C(=O)OC)o1 ZINC000091781335 180254063 /nfs/dbraw/zinc/25/40/63/180254063.db2.gz UMAFCQDMWJLODD-ZJUUUORDSA-N 0 1 255.314 2.094 10 0 CEAEMN COCCNCc1ncoc1-c1cccc(F)c1 ZINC000091959419 180292016 /nfs/dbraw/zinc/29/20/16/180292016.db2.gz WEFNBLPNPSNNNI-UHFFFAOYSA-N 0 1 250.273 2.217 10 0 CEAEMN COCCNCc1ncoc1-c1ccc(OC)cc1 ZINC000091959701 180292494 /nfs/dbraw/zinc/29/24/94/180292494.db2.gz WLZQRFXYGIESOD-UHFFFAOYSA-N 0 1 262.309 2.086 10 0 CEAEMN O=C([O-])C[N@@H+](C[C@H]1Cc2ccccc2S1)C1CC1 ZINC000092266581 180354944 /nfs/dbraw/zinc/35/49/44/180354944.db2.gz UGMNHXXBTMKOJC-GFCCVEGCSA-N 0 1 263.362 2.252 10 0 CEAEMN O=c1c2ccccc2[n-]c(=S)n1[C@H]1CC[N@H+](C2CC2)C1 ZINC000105988598 186096933 /nfs/dbraw/zinc/09/69/33/186096933.db2.gz DCLKZQQEHLESFA-NSHDSACASA-N 0 1 287.388 2.094 10 0 CEAEMN O=c1c2ccccc2[n-]c(=S)n1[C@@H]1CC[N@H+](C2CC2)C1 ZINC000105988595 186096974 /nfs/dbraw/zinc/09/69/74/186096974.db2.gz DCLKZQQEHLESFA-LLVKDONJSA-N 0 1 287.388 2.094 10 0 CEAEMN COCCN1CCN(Cc2cccc(F)c2F)C[C@H]1C ZINC000106108903 186103123 /nfs/dbraw/zinc/10/31/23/186103123.db2.gz OFWBUHUXOJWPSO-GFCCVEGCSA-N 0 1 284.350 2.117 10 0 CEAEMN COc1ccc2c(c1)[C@H](N)[C@H](S(=O)(=O)CC(C)C)CC2 ZINC000092388604 180374542 /nfs/dbraw/zinc/37/45/42/180374542.db2.gz LWXRADHIVHKUBP-CABCVRRESA-N 0 1 297.420 2.081 10 0 CEAEMN OCC[C@H]1CCCCN1Cc1cc(Cl)ccn1 ZINC000092407032 180380303 /nfs/dbraw/zinc/38/03/03/180380303.db2.gz OVVRPFGYFJADDQ-CYBMUJFWSA-N 0 1 254.761 2.472 10 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281.352 2.259 10 0 CEAEMN CN1CCC[C@H](Cn2c3ccncc3[nH]c2=S)C1 ZINC000092514498 180399512 /nfs/dbraw/zinc/39/95/12/180399512.db2.gz UCULLRBVJUATQY-JTQLQIEISA-N 0 1 262.382 2.436 10 0 CEAEMN CCN[C@H]1C(=O)Nc2cc(OCc3ccco3)ccc21 ZINC000109573566 186264131 /nfs/dbraw/zinc/26/41/31/186264131.db2.gz RKHKCRMUBLPMRW-CQSZACIVSA-N 0 1 272.304 2.461 10 0 CEAEMN CCCN[C@H]1c2ccc(OC[C@H]3CCOC3)cc2NC1=O ZINC000109576580 186264184 /nfs/dbraw/zinc/26/41/84/186264184.db2.gz OVXAPFODWHAEMA-NHYWBVRUSA-N 0 1 290.363 2.095 10 0 CEAEMN COC[C@@H](C)N(C)c1cc(CO)nc2ccccc21 ZINC000109594539 186264590 /nfs/dbraw/zinc/26/45/90/186264590.db2.gz KDOQYVHOTZNHJR-LLVKDONJSA-N 0 1 260.337 2.198 10 0 CEAEMN CC[N@@H+](Cc1ccc(C(=O)[O-])s1)[C@@H](C)COC ZINC000109602091 186266444 /nfs/dbraw/zinc/26/64/44/186266444.db2.gz AEWVNHPKMJTOFG-VIFPVBQESA-N 0 1 257.355 2.303 10 0 CEAEMN Nc1ccc2[nH]c(CCSc3cnccn3)nc2c1 ZINC000110912437 186333007 /nfs/dbraw/zinc/33/30/07/186333007.db2.gz HABLMSNVOSVVKE-UHFFFAOYSA-N 0 1 271.349 2.270 10 0 CEAEMN C[C@@H]1CN(Cc2c(N)cccc2Br)CCN1C ZINC000110700660 186313866 /nfs/dbraw/zinc/31/38/66/186313866.db2.gz GGDTYDREGBZZFH-SNVBAGLBSA-N 0 1 298.228 2.167 10 0 CEAEMN CC[C@H]1CN(Cc2cc(C(=O)[O-])ccc2F)CC[N@H+]1C ZINC000110760799 186322598 /nfs/dbraw/zinc/32/25/98/186322598.db2.gz AMNRGWIUHLFJCW-ZDUSSCGKSA-N 0 1 280.343 2.050 10 0 CEAEMN CCOc1cc(Sc2nnc(C)[nH]2)ccc1N ZINC000111058422 186349231 /nfs/dbraw/zinc/34/92/31/186349231.db2.gz GYMMCRMMRVQXRK-UHFFFAOYSA-N 0 1 250.327 2.245 10 0 CEAEMN CCOc1cc(Sc2nc(C)n[nH]2)ccc1N ZINC000111058422 186349233 /nfs/dbraw/zinc/34/92/33/186349233.db2.gz GYMMCRMMRVQXRK-UHFFFAOYSA-N 0 1 250.327 2.245 10 0 CEAEMN CNCc1nc(N(C)C[C@@H]2CCCOC2)ccc1Cl ZINC000111173951 186364686 /nfs/dbraw/zinc/36/46/86/186364686.db2.gz WDXQYMQQIDPOJH-NSHDSACASA-N 0 1 283.803 2.317 10 0 CEAEMN CC[N@H+](Cc1c([O-])nnn1-c1ccccc1)CC1CC1 ZINC000069797342 363001747 /nfs/dbraw/zinc/00/17/47/363001747.db2.gz RZLOBWPWKYGQDK-UHFFFAOYSA-N 0 1 272.352 2.205 10 0 CEAEMN CO[C@@H]1CN[C@@](C)(c2nc(-c3ccccc3F)no2)C1 ZINC000629677876 351465052 /nfs/dbraw/zinc/46/50/52/351465052.db2.gz CMFDBCLNYQTTIW-LKFCYVNXSA-N 0 1 277.299 2.099 10 0 CEAEMN CC(C)(C)N(CC(N)=O)Cc1ccc2ccccc2n1 ZINC000131451314 366055440 /nfs/dbraw/zinc/05/54/40/366055440.db2.gz JZWQHTTUERCYJG-UHFFFAOYSA-N 0 1 271.364 2.321 10 0 CEAEMN CCc1nc([C@@H]2CN(C[C@H]3CC=CCC3)CCO2)n[nH]1 ZINC000156703978 188277346 /nfs/dbraw/zinc/27/73/46/188277346.db2.gz MJZOELYIGNAQLI-STQMWFEESA-N 0 1 276.384 2.097 10 0 CEAEMN CCc1nnc([C@@H]2CN(C[C@H]3CC=CCC3)CCO2)[nH]1 ZINC000156703978 188277347 /nfs/dbraw/zinc/27/73/47/188277347.db2.gz MJZOELYIGNAQLI-STQMWFEESA-N 0 1 276.384 2.097 10 0 CEAEMN COc1cccc(C[N@H+]2CCCC[C@@H]2C(=O)[O-])c1F ZINC000159015007 540066934 /nfs/dbraw/zinc/06/69/34/540066934.db2.gz QZGXSLMKPCEBEJ-LLVKDONJSA-N 0 1 267.300 2.273 10 0 CEAEMN O=C([O-])c1ccc(Br)c(C[NH+]2CCC2)c1 ZINC000675073360 540114991 /nfs/dbraw/zinc/11/49/91/540114991.db2.gz NSTFOJUUZPCVAS-UHFFFAOYSA-N 0 1 270.126 2.353 10 0 CEAEMN C[C@@H]1CCSCC[N@H+]1Cc1ncccc1C(=O)[O-] ZINC000385184891 540225048 /nfs/dbraw/zinc/22/50/48/540225048.db2.gz KLRIBCZJVGGTRH-SNVBAGLBSA-N 0 1 266.366 2.107 10 0 CEAEMN C[C@H]1CCSCC[N@H+]1Cc1ncccc1C(=O)[O-] ZINC000385184890 540225186 /nfs/dbraw/zinc/22/51/86/540225186.db2.gz KLRIBCZJVGGTRH-JTQLQIEISA-N 0 1 266.366 2.107 10 0 CEAEMN c1coc(CN2CC[C@@H](Nc3ncnc4c3CCC4)C2)c1 ZINC000075877038 363496453 /nfs/dbraw/zinc/49/64/53/363496453.db2.gz KOENBSWGBATHBD-GFCCVEGCSA-N 0 1 284.363 2.245 10 0 CEAEMN NC(=O)c1cc(O)c(Br)cc1C(F)F ZINC000575685500 366328526 /nfs/dbraw/zinc/32/85/26/366328526.db2.gz MNOOJLXOAVBXDB-UHFFFAOYSA-N 0 1 266.041 2.191 10 0 CEAEMN COC(=O)Cc1c(F)ccc(C(F)(F)F)c1O ZINC000575713846 366340209 /nfs/dbraw/zinc/34/02/09/366340209.db2.gz HIQPHVZVGSNBSR-UHFFFAOYSA-N 0 1 252.163 2.266 10 0 CEAEMN CC(C)CN1CCN(C(=O)N[C@@H](C)C(C)C)CC1 ZINC000079122152 363580491 /nfs/dbraw/zinc/58/04/91/363580491.db2.gz OUWZGRUVCWMJTM-ZDUSSCGKSA-N 0 1 255.406 2.014 10 0 CEAEMN C[C@H]1SCC[N@@H+](Cc2ncccc2C(=O)[O-])[C@@H]1C ZINC000302327753 538866462 /nfs/dbraw/zinc/86/64/62/538866462.db2.gz KLNMJBLLTPABMC-NXEZZACHSA-N 0 1 266.366 2.106 10 0 CEAEMN C[C@]1(C(=O)[O-])CCC[N@@H+]1Cc1nc2ccccc2o1 ZINC000079486949 538890311 /nfs/dbraw/zinc/89/03/11/538890311.db2.gz XVERKULRAWBNMB-CQSZACIVSA-N 0 1 260.293 2.267 10 0 CEAEMN C[C@]1(C(=O)[O-])CCC[N@H+]1Cc1nc2ccccc2o1 ZINC000079486949 538890314 /nfs/dbraw/zinc/89/03/14/538890314.db2.gz XVERKULRAWBNMB-CQSZACIVSA-N 0 1 260.293 2.267 10 0 CEAEMN CC1CCC([N@@H+](C)Cc2oncc2C(=O)[O-])CC1 ZINC000310663042 540349602 /nfs/dbraw/zinc/34/96/02/540349602.db2.gz FFKPJQNDOBROCO-UHFFFAOYSA-N 0 1 252.314 2.383 10 0 CEAEMN Cc1csc([C@@H](C)NC[C@@H](O)COC(C)(C)C)n1 ZINC000080314134 363656833 /nfs/dbraw/zinc/65/68/33/363656833.db2.gz BNULEWMJYKCSHP-GHMZBOCLSA-N 0 1 272.414 2.278 10 0 CEAEMN CCn1nc(CN[C@H]2CCO[C@@H]2C)c2ccccc21 ZINC000149586338 366591212 /nfs/dbraw/zinc/59/12/12/366591212.db2.gz HZASBIQJRHLTES-YPMHNXCESA-N 0 1 259.353 2.323 10 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CC[N@@H+](CCOc1ccccc1F)[C@H](C)CC(=O)[O-] ZINC000061183502 521151737 /nfs/dbraw/zinc/15/17/37/521151737.db2.gz WJSXPHBHXHLSAH-LLVKDONJSA-N 0 1 269.316 2.390 10 0 CEAEMN CCOC(=O)[C@@](C)(N)CCCO[C@H]1CCC[C@H](OC)C1 ZINC000069541972 521152900 /nfs/dbraw/zinc/15/29/00/521152900.db2.gz RIAUAKAZYOQZAQ-YDHLFZDLSA-N 0 1 287.400 2.021 10 0 CEAEMN CCOC(=O)[C@@](C)(N)C[C@H](C)n1cnc2ccccc21 ZINC000068648926 521156922 /nfs/dbraw/zinc/15/69/22/521156922.db2.gz FOFQEXYPKUXZSU-NHYWBVRUSA-N 0 1 275.352 2.268 10 0 CEAEMN CC[N@@H+](C[C@H](C(=O)[O-])c1ccccc1)[C@@H](C)COC ZINC000062753628 521235681 /nfs/dbraw/zinc/23/56/81/521235681.db2.gz JKPBJDUNNMHVHV-JSGCOSHPSA-N 0 1 265.353 2.212 10 0 CEAEMN CC[N@@H+](Cc1ccc(OC)c(OC)c1)[C@H](C)CC(=O)[O-] ZINC000061183243 521325520 /nfs/dbraw/zinc/32/55/20/521325520.db2.gz USNHWYIIFGUNHV-LLVKDONJSA-N 0 1 281.352 2.389 10 0 CEAEMN CCCc1cc(NN)nc(Cc2csc(C)n2)n1 ZINC000055296725 521381473 /nfs/dbraw/zinc/38/14/73/521381473.db2.gz FCLKIWIZUWCTMZ-UHFFFAOYSA-N 0 1 263.370 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JJGCFATZNDTBTB-GHMZBOCLSA-N 0 1 294.782 2.069 10 0 CEAEMN C[N@H+]1CC[C@@H]2CN(C(=O)c3cc(Cl)ccc3[O-])C[C@H]2C1 ZINC000312960501 640169820 /nfs/dbraw/zinc/16/98/20/640169820.db2.gz JJGCFATZNDTBTB-GHMZBOCLSA-N 0 1 294.782 2.069 10 0 CEAEMN C[C@H](O)CC[NH2+]Cc1ccc([O-])c(Br)c1 ZINC000082992854 178333426 /nfs/dbraw/zinc/33/34/26/178333426.db2.gz NCMUIXLRNKHPEB-QMMMGPOBSA-N 0 1 274.158 2.015 10 0 CEAEMN C[C@@H]1CC[C@H](NC(=O)c2cnn[nH]2)c2ccccc21 ZINC000124895087 365661264 /nfs/dbraw/zinc/66/12/64/365661264.db2.gz CNFUEJUYVPIUDP-SKDRFNHKSA-N 0 1 256.309 2.173 10 0 CEAEMN C[C@H]1CN(C(=O)c2cccc(-c3nnc[nH]3)c2)CCS1 ZINC000125403019 187183109 /nfs/dbraw/zinc/18/31/09/187183109.db2.gz RPGBGQYOIHZPHO-JTQLQIEISA-N 0 1 288.376 2.049 10 0 CEAEMN CCCc1cc(C(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)n[nH]1 ZINC000121657665 539029139 /nfs/dbraw/zinc/02/91/39/539029139.db2.gz VLPSOHHMXDXNTE-WBMJQRKESA-N 0 1 291.395 2.129 10 0 CEAEMN CCCN1CCN(c2ccc(C(C)=O)c(O)c2)CC1 ZINC000093668969 534931835 /nfs/dbraw/zinc/93/18/35/534931835.db2.gz VXLFXWAJFKOVDE-UHFFFAOYSA-N 0 1 262.353 2.127 10 0 CEAEMN COc1ccc(CNC(=O)[C@H]2CCc3[nH]c(C)nc3C2)cc1 ZINC000220585717 539258710 /nfs/dbraw/zinc/25/87/10/539258710.db2.gz UCYSHAIWUCZHJD-ZDUSSCGKSA-N 0 1 299.374 2.148 10 0 CEAEMN COCCCNC(=O)CN[C@H](C)c1ccc(Cl)s1 ZINC000049283041 362351686 /nfs/dbraw/zinc/35/16/86/362351686.db2.gz CRURWUYFFNAKFP-SECBINFHSA-N 0 1 290.816 2.205 10 0 CEAEMN Cc1cccc(NC(=O)CN2CCC[C@H]2CCCO)c1C ZINC000052761966 362474406 /nfs/dbraw/zinc/47/44/06/362474406.db2.gz PSUDDUPXXSRVBP-HNNXBMFYSA-N 0 1 290.407 2.479 10 0 CEAEMN N[C@@H](CF)c1cc2c(cc1Br)OCO2 ZINC000238575450 344607029 /nfs/dbraw/zinc/60/70/29/344607029.db2.gz UZJKKAGRSXXVFF-ZETCQYMHSA-N 0 1 262.078 2.147 10 0 CEAEMN CC(C)(C)OC(=O)CCc1nnc(-c2ccc(N)cc2)[nH]1 ZINC000584617155 344965690 /nfs/dbraw/zinc/96/56/90/344965690.db2.gz NTQXGSVSLAHSFI-UHFFFAOYSA-N 0 1 288.351 2.328 10 0 CEAEMN C[C@H](NC(=O)CN(C)C)c1cccc(Br)c1 ZINC000170752891 232267496 /nfs/dbraw/zinc/26/74/96/232267496.db2.gz HENUHLSLVYMIFY-VIFPVBQESA-N 0 1 285.185 2.188 10 0 CEAEMN C[C@H](NC(=O)CCc1nc[nH]n1)c1ccc(F)c(Cl)c1 ZINC000176845239 232337784 /nfs/dbraw/zinc/33/77/84/232337784.db2.gz MSGHDJANXGFKMO-QMMMGPOBSA-N 0 1 296.733 2.407 10 0 CEAEMN CCc1nc(-c2ccoc2)[nH]c(=O)c1Br ZINC000085448739 179064679 /nfs/dbraw/zinc/06/46/79/179064679.db2.gz HCRMYZAXYMMUEI-UHFFFAOYSA-N 0 1 269.098 2.355 10 0 CEAEMN NNc1ncc(C(=O)Nc2ccsc2)cc1Cl ZINC000085535957 179092350 /nfs/dbraw/zinc/09/23/50/179092350.db2.gz ODFFYLVAGQFFSG-UHFFFAOYSA-N 0 1 268.729 2.334 10 0 CEAEMN C[C@@H](Cc1ccc(F)cc1)n1cnc2c1CCNC2 ZINC000085567394 179094913 /nfs/dbraw/zinc/09/49/13/179094913.db2.gz DCMMQXXARRLORG-NSHDSACASA-N 0 1 259.328 2.472 10 0 CEAEMN C[C@H](N[C@H](CO)c1ccccc1)C(=O)Nc1ccccc1 ZINC000063002695 362741582 /nfs/dbraw/zinc/74/15/82/362741582.db2.gz DQXQHTMDPHFBGP-XJKSGUPXSA-N 0 1 284.359 2.337 10 0 CEAEMN CC(C)c1cnc(SCC(=O)[O-])n1[C@H]1CCC[N@@H+](C)C1 ZINC000085668878 179110966 /nfs/dbraw/zinc/11/09/66/179110966.db2.gz BVSXNFDYBGEVDO-NSHDSACASA-N 0 1 297.424 2.450 10 0 CEAEMN Cc1cc([C@@H](NC2CC2)C(N)=O)ccc1Br ZINC000085707286 179122438 /nfs/dbraw/zinc/12/24/38/179122438.db2.gz WXTFFUIVIMHQDO-LLVKDONJSA-N 0 1 283.169 2.036 10 0 CEAEMN Cc1nc(-c2ccc3c(c2)CCCN3C)c(N)n1C ZINC000106830804 136554697 /nfs/dbraw/zinc/55/46/97/136554697.db2.gz NJXOTCIBQCWXRV-UHFFFAOYSA-N 0 1 256.353 2.360 10 0 CEAEMN CN(Cc1ccc(C(C)(C)C)cc1)C(=O)[C@]1(N)CCOC1 ZINC000085875003 179193949 /nfs/dbraw/zinc/19/39/49/179193949.db2.gz OXYKZLATWOBNGF-KRWDZBQOSA-N 0 1 290.407 2.060 10 0 CEAEMN Cc1ccc(NC(=O)[C@@]2(N)CCOC2)cc1C(F)(F)F ZINC000085913209 179197843 /nfs/dbraw/zinc/19/78/43/179197843.db2.gz KGCUPZSJILWJGA-GFCCVEGCSA-N 0 1 288.269 2.070 10 0 CEAEMN C[C@H]1[C@H](NC(=O)c2cnc(NN)c(Cl)c2)CC[C@@H]1C ZINC000086082071 179228006 /nfs/dbraw/zinc/22/80/06/179228006.db2.gz CJOHPGHSPWGAKR-VAOFZXAKSA-N 0 1 282.775 2.185 10 0 CEAEMN CCCN[C@@H]1CCCc2sc(CS(C)(=O)=O)nc21 ZINC000086439758 179292954 /nfs/dbraw/zinc/29/29/54/179292954.db2.gz LVVODKUUHWWJPU-SECBINFHSA-N 0 1 288.438 2.065 10 0 CEAEMN Cc1cnc([C@@H](C)NC(=O)[C@@](C)(N)c2ccccc2)o1 ZINC000231744755 539580838 /nfs/dbraw/zinc/58/08/38/539580838.db2.gz JCVSQRRRLWASNI-ABAIWWIYSA-N 0 1 273.336 2.034 10 0 CEAEMN CCOc1cc(C[N@@H+](CC)C[C@@H](C)C(=O)[O-])ccc1O ZINC000086761658 179324138 /nfs/dbraw/zinc/32/41/38/179324138.db2.gz JACYWXSNLHVDLK-LLVKDONJSA-N 0 1 281.352 2.334 10 0 CEAEMN O=C([O-])CN1CCC[N@H+]([C@@H](c2cccs2)C2CC2)CC1 ZINC000086760454 179324151 /nfs/dbraw/zinc/32/41/51/179324151.db2.gz DHPMMXFIAAOJMD-OAHLLOKOSA-N 0 1 294.420 2.292 10 0 CEAEMN O=C([O-])C[N@@H+]1CCCN([C@@H](c2cccs2)C2CC2)CC1 ZINC000086760454 179324153 /nfs/dbraw/zinc/32/41/53/179324153.db2.gz DHPMMXFIAAOJMD-OAHLLOKOSA-N 0 1 294.420 2.292 10 0 CEAEMN O=C([O-])C[N@H+]1CCCN([C@@H](c2cccs2)C2CC2)CC1 ZINC000086760454 179324154 /nfs/dbraw/zinc/32/41/54/179324154.db2.gz DHPMMXFIAAOJMD-OAHLLOKOSA-N 0 1 294.420 2.292 10 0 CEAEMN CC[N@@H+](Cc1ccc(OC)cc1OC)[C@H](C)CC(=O)[O-] ZINC000086763368 179325768 /nfs/dbraw/zinc/32/57/68/179325768.db2.gz OTIVCFWFKZQMML-LLVKDONJSA-N 0 1 281.352 2.389 10 0 CEAEMN CC[N@@H+]([C@@H](C)CC(=O)[O-])[C@@H](C)c1c(C)nn(C)c1C ZINC000086763046 179326214 /nfs/dbraw/zinc/32/62/14/179326214.db2.gz KJCPVSHEHBDMEU-CABZTGNLSA-N 0 1 267.373 2.283 10 0 CEAEMN O=C([O-])C[C@@H]1CCCC[N@H+]1C1CCC2(CC1)OCCO2 ZINC000086775277 179327855 /nfs/dbraw/zinc/32/78/55/179327855.db2.gz XWELGKNJMYMBQK-ZDUSSCGKSA-N 0 1 283.368 2.001 10 0 CEAEMN CC(C)[C@@H](c1ccccc1)[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000086804807 179338112 /nfs/dbraw/zinc/33/81/12/179338112.db2.gz CHYDRUKLHCSDCF-KBPBESRZSA-N 0 1 263.337 2.169 10 0 CEAEMN Cc1nn(C)c(C)c1[C@@H](C)[N@H+](CC(=O)[O-])CC(C)C ZINC000086777953 179330101 /nfs/dbraw/zinc/33/01/01/179330101.db2.gz ISNSHWSGHAWWSD-GFCCVEGCSA-N 0 1 267.373 2.141 10 0 CEAEMN COc1ccc(C[C@H](C)[N@H+]2CC[C@@](C)(C(=O)[O-])C2)cc1 ZINC000086778820 179330303 /nfs/dbraw/zinc/33/03/03/179330303.db2.gz FMJHZFGQLGWQOQ-BLLLJJGKSA-N 0 1 277.364 2.423 10 0 CEAEMN CCC[C@]1(C(=O)[O-])CCC[N@H+]([C@@H]2CCN(C3CC3)C2)C1 ZINC000086785058 179332583 /nfs/dbraw/zinc/33/25/83/179332583.db2.gz RIHZDYNYRKIHKX-ZBFHGGJFSA-N 0 1 280.412 2.190 10 0 CEAEMN C[N@H+]1CCC[C@@H](N(CCC(=O)[O-])c2ccccc2)CC1 ZINC000086834462 179349684 /nfs/dbraw/zinc/34/96/84/179349684.db2.gz ZVATYMHGAGKWJB-OAHLLOKOSA-N 0 1 276.380 2.452 10 0 CEAEMN C[C@H](C[N@@H+](C)Cc1ccc(O)c(Cl)c1)C(=O)[O-] ZINC000086807194 179339703 /nfs/dbraw/zinc/33/97/03/179339703.db2.gz JZOJEINBTAKYKA-MRVPVSSYSA-N 0 1 257.717 2.198 10 0 CEAEMN C[C@H](c1cnccn1)[N@@H+]1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000086808413 179340057 /nfs/dbraw/zinc/34/00/57/179340057.db2.gz RERSJLMPAHRTFR-NOZJJQNGSA-N 0 1 289.360 2.283 10 0 CEAEMN C[C@H](c1cnccn1)[N@H+]1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000086808413 179340058 /nfs/dbraw/zinc/34/00/58/179340058.db2.gz RERSJLMPAHRTFR-NOZJJQNGSA-N 0 1 289.360 2.283 10 0 CEAEMN CC(C)[N@H+]1CC[C@H](N2CCc3sccc3[C@@H]2C(=O)[O-])C1 ZINC000086808695 179340082 /nfs/dbraw/zinc/34/00/82/179340082.db2.gz IRKHXARJMIKZJN-SMDDNHRTSA-N 0 1 294.420 2.215 10 0 CEAEMN CC(C)N1CC[C@H]([N@@H+]2CCc3sccc3[C@@H]2C(=O)[O-])C1 ZINC000086808695 179340086 /nfs/dbraw/zinc/34/00/86/179340086.db2.gz IRKHXARJMIKZJN-SMDDNHRTSA-N 0 1 294.420 2.215 10 0 CEAEMN CC(C)N1CC[C@H]([N@H+]2CCc3sccc3[C@@H]2C(=O)[O-])C1 ZINC000086808695 179340088 /nfs/dbraw/zinc/34/00/88/179340088.db2.gz IRKHXARJMIKZJN-SMDDNHRTSA-N 0 1 294.420 2.215 10 0 CEAEMN Cc1nc([C@@H](C)[NH+]2CC(CC(=O)[O-])C2)c(C)s1 ZINC000086811541 179341507 /nfs/dbraw/zinc/34/15/07/179341507.db2.gz XOCDZAQKXOZUBH-SSDOTTSWSA-N 0 1 254.355 2.227 10 0 CEAEMN C[C@@H](c1ccc2c(c1)OCCO2)[N@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000086816560 179343010 /nfs/dbraw/zinc/34/30/10/179343010.db2.gz NBQVCUVBAAXYCC-ZBEGNZNMSA-N 0 1 291.347 2.458 10 0 CEAEMN C[C@@H]1CCC[C@H]([N@H+]2CCCN(CC(=O)[O-])CC2)CC1 ZINC000086893193 179366188 /nfs/dbraw/zinc/36/61/88/179366188.db2.gz DADPVIUMGBRFNG-KGLIPLIRSA-N 0 1 268.401 2.048 10 0 CEAEMN C[N@H+](/C=C\C(=O)[O-])Cc1ccc(Br)cc1 ZINC000086898303 179366924 /nfs/dbraw/zinc/36/69/24/179366924.db2.gz NEYBLXHNYNJIAZ-SREVYHEPSA-N 0 1 270.126 2.479 10 0 CEAEMN CC[C@H]1CCC[C@@H]([N@@H+](CCOC)CC(=O)[O-])CC1 ZINC000086921867 179367902 /nfs/dbraw/zinc/36/79/02/179367902.db2.gz GIXGCHSCUDSHKF-QWHCGFSZSA-N 0 1 257.374 2.378 10 0 CEAEMN C[C@H]1CN(CCC(=O)NCC2CCCCC2)C[C@H](C)O1 ZINC000066861420 362890213 /nfs/dbraw/zinc/89/02/13/362890213.db2.gz UFYDSMBKMBJZMR-KBPBESRZSA-N 0 1 282.428 2.182 10 0 CEAEMN CCOC(=O)N1CCNC[C@H]1c1cccc(Cl)c1 ZINC000616635562 348542514 /nfs/dbraw/zinc/54/25/14/348542514.db2.gz HWKTZYUNHIXSDR-LBPRGKRZSA-N 0 1 268.744 2.443 10 0 CEAEMN CC(C)(C)OC(=O)NC[C@H]1CN(C(C)(C)C)CCO1 ZINC000616645595 348545325 /nfs/dbraw/zinc/54/53/25/348545325.db2.gz SCIFARDNYJUOQM-NSHDSACASA-N 0 1 272.389 2.010 10 0 CEAEMN CCOC(=O)c1ccccc1[C@H]1COCCN(CC)C1 ZINC000616661556 348552885 /nfs/dbraw/zinc/55/28/85/348552885.db2.gz UOKDQTSPQDAVBT-CYBMUJFWSA-N 0 1 277.364 2.299 10 0 CEAEMN CC(C)(C)NCc1ncnn1Cc1cc(F)ccc1F ZINC000088629223 179644663 /nfs/dbraw/zinc/64/46/63/179644663.db2.gz WKQMKXLNZYNDQS-UHFFFAOYSA-N 0 1 280.322 2.493 10 0 CEAEMN CCCNCc1cn(-c2cccc3cnccc32)nn1 ZINC000090300077 179953733 /nfs/dbraw/zinc/95/37/33/179953733.db2.gz XNIBQNMIKSOVAV-UHFFFAOYSA-N 0 1 267.336 2.315 10 0 CEAEMN CCOC(=O)[C@](C)(N)CCCCO[C@H](C)C(F)(F)F ZINC000090674338 180021577 /nfs/dbraw/zinc/02/15/77/180021577.db2.gz VNABBYBBEFLORY-MWLCHTKSSA-N 0 1 285.306 2.405 10 0 CEAEMN COC(=O)[C@](C)(N)CCCCO[C@H](C)C(F)(F)F ZINC000090674507 180021721 /nfs/dbraw/zinc/02/17/21/180021721.db2.gz VXCCSZGWNHQKTJ-PSASIEDQSA-N 0 1 271.279 2.015 10 0 CEAEMN COCc1ccccc1-c1ncc(Br)c(=O)[nH]1 ZINC000090763926 180036894 /nfs/dbraw/zinc/03/68/94/180036894.db2.gz RIHWJKNZTHLJGR-UHFFFAOYSA-N 0 1 295.136 2.346 10 0 CEAEMN CCCc1nc(-c2cncn2C)[nH]c(=O)c1Br ZINC000090763233 180037244 /nfs/dbraw/zinc/03/72/44/180037244.db2.gz MCKREBFBFBKWFP-UHFFFAOYSA-N 0 1 297.156 2.298 10 0 CEAEMN 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ZINC000069099448 521542848 /nfs/dbraw/zinc/54/28/48/521542848.db2.gz JXIVHSUFHWSDJX-OAHLLOKOSA-N 0 1 268.401 2.092 10 0 CEAEMN CNCc1nc(Cn2cnc3ccccc32)cs1 ZINC000052576506 522151779 /nfs/dbraw/zinc/15/17/79/522151779.db2.gz FGRRBOHOLRGAPZ-UHFFFAOYSA-N 0 1 258.350 2.261 10 0 CEAEMN CN[C@@H](C)c1nnn(-c2ccccc2COC)c1C ZINC000049511487 522341125 /nfs/dbraw/zinc/34/11/25/522341125.db2.gz PDZGMFTZGSEJES-JTQLQIEISA-N 0 1 260.341 2.003 10 0 CEAEMN C[NH2+][C@@](C)(C[C@@H](C)N1CC[C@@H]2CCCC[C@@H]2C1)C(=O)[O-] ZINC000068627113 522415195 /nfs/dbraw/zinc/41/51/95/522415195.db2.gz BXOPKSCYJGEKGV-CTASWTNQSA-N 0 1 282.428 2.340 10 0 CEAEMN CC(C)(C)NCc1cc(CN2CCOC(C)(C)C2)on1 ZINC000052481817 518762540 /nfs/dbraw/zinc/76/25/40/518762540.db2.gz VGLGQVNHDHQLGD-UHFFFAOYSA-N 0 1 281.400 2.174 10 0 CEAEMN CC(C)N1C(=O)C[C@@H](N[C@H](C)c2cccc(F)c2)C1=O ZINC000049529705 519666651 /nfs/dbraw/zinc/66/66/51/519666651.db2.gz PCVXSKTVAOIDQM-ZWNOBZJWSA-N 0 1 278.327 2.012 10 0 CEAEMN CC(C)CNCc1nnnn1[C@@H]1C[C@@H]1c1ccccc1 ZINC000054747479 519749009 /nfs/dbraw/zinc/74/90/09/519749009.db2.gz VVDVUBDIZLYVOH-ZIAGYGMSSA-N 0 1 271.368 2.147 10 0 CEAEMN CC(C)c1n[nH]c(C(=O)N2CCC[C@H](C)[C@H]2C)c1N ZINC000050563115 519830477 /nfs/dbraw/zinc/83/04/77/519830477.db2.gz CBXSWAWATIADGI-VHSXEESVSA-N 0 1 264.373 2.376 10 0 CEAEMN CCCC1(C(=O)[O-])CCN(c2cc[nH+]c(N(C)C)n2)CC1 ZINC000068689959 519888740 /nfs/dbraw/zinc/88/87/40/519888740.db2.gz YYYKLFOHNPLYRR-UHFFFAOYSA-N 0 1 292.383 2.014 10 0 CEAEMN CCNCc1nnnn1[C@@H](C)c1ccc(Cl)s1 ZINC000054747300 520026757 /nfs/dbraw/zinc/02/67/57/520026757.db2.gz LZXVZRXCQKHTNQ-ZETCQYMHSA-N 0 1 271.777 2.107 10 0 CEAEMN CCCCCCOCCn1cc(CNC(C)C)nn1 ZINC000052631172 520101248 /nfs/dbraw/zinc/10/12/48/520101248.db2.gz HNLGYRALBFRQGE-UHFFFAOYSA-N 0 1 268.405 2.373 10 0 CEAEMN CCN(C(=O)c1ccnc(NN)c1)c1cccc(C)c1 ZINC000051094178 520110675 /nfs/dbraw/zinc/11/06/75/520110675.db2.gz KLSJIPYFRNYETG-UHFFFAOYSA-N 0 1 270.336 2.342 10 0 CEAEMN CCN(C(=O)c1ccnc(NN)c1)c1ccccc1 ZINC000051121384 520110724 /nfs/dbraw/zinc/11/07/24/520110724.db2.gz RONHIKGCFOKNNR-UHFFFAOYSA-N 0 1 256.309 2.034 10 0 CEAEMN CCN(C(=O)c1ccnc(NN)c1)c1ccc(F)cc1 ZINC000051094961 520110801 /nfs/dbraw/zinc/11/08/01/520110801.db2.gz CYQKHTWGLPLHNC-UHFFFAOYSA-N 0 1 274.299 2.173 10 0 CEAEMN CC[NH2+][C@H](C)CC(=O)Nc1ccc(-c2cc(=O)[nH][n-]2)cc1 ZINC000061270744 520169435 /nfs/dbraw/zinc/16/94/35/520169435.db2.gz HSPCULJGGWLUEI-SNVBAGLBSA-N 0 1 288.351 2.109 10 0 CEAEMN CC[N@H+](CC(=O)N[C@H](C)CCC(C)C)C(C)(C)C(=O)[O-] ZINC000061174861 520346560 /nfs/dbraw/zinc/34/65/60/520346560.db2.gz PZWCLKFTJCXZBP-GFCCVEGCSA-N 0 1 286.416 2.112 10 0 CEAEMN CC[N@@H+](CC(=O)N[C@H](C)CCC(C)C)C(C)(C)C(=O)[O-] ZINC000061174861 520346566 /nfs/dbraw/zinc/34/65/66/520346566.db2.gz PZWCLKFTJCXZBP-GFCCVEGCSA-N 0 1 286.416 2.112 10 0 CEAEMN CCCCN(CCCC)CC(=O)CC(=O)OCC ZINC000068813652 520494115 /nfs/dbraw/zinc/49/41/15/520494115.db2.gz UTQUOAPVZZANRX-UHFFFAOYSA-N 0 1 257.374 2.411 10 0 CEAEMN CC1(C)COCC[N@H+]1CCCOc1ccccc1C(=O)[O-] ZINC000062755072 520502116 /nfs/dbraw/zinc/50/21/16/520502116.db2.gz VPRJZASNEUYVGI-UHFFFAOYSA-N 0 1 293.363 2.265 10 0 CEAEMN CCOc1ccc([C@H](N)c2cnccn2)cc1OCC ZINC000055222708 521263413 /nfs/dbraw/zinc/26/34/13/521263413.db2.gz QAMYKRLBJOYZCC-HNNXBMFYSA-N 0 1 273.336 2.322 10 0 CEAEMN CCCc1cc(NN)nc(Cc2nc(C)cs2)n1 ZINC000055269861 521382295 /nfs/dbraw/zinc/38/22/95/521382295.db2.gz IXQCSEMTCUYULM-UHFFFAOYSA-N 0 1 263.370 2.070 10 0 CEAEMN CC[N@@H+](Cc1ccncc1)Cc1ccnc(C(=O)[O-])c1 ZINC000068763549 521420515 /nfs/dbraw/zinc/42/05/15/521420515.db2.gz QINMOVLHDZSJOC-UHFFFAOYSA-N 0 1 271.320 2.197 10 0 CEAEMN CCOc1ccccc1[C@@H](C)N[C@@H]1CCCS(=O)(=O)C1 ZINC000069140952 521573347 /nfs/dbraw/zinc/57/33/47/521573347.db2.gz WIRFUZLGRZRLLD-CHWSQXEVSA-N 0 1 297.420 2.313 10 0 CEAEMN CC[N@H+]1CCC[C@H]1CNc1nc2c(cc1C(=O)[O-])CCC2 ZINC000054527505 521659678 /nfs/dbraw/zinc/65/96/78/521659678.db2.gz UVVRQBWBOWYYNE-LBPRGKRZSA-N 0 1 289.379 2.165 10 0 CEAEMN CC[C@H](C)SC[C@@](NC)(C(N)=O)c1ccccc1 ZINC000045553948 521783752 /nfs/dbraw/zinc/78/37/52/521783752.db2.gz MEYNAVUHDHCSEE-FZMZJTMJSA-N 0 1 266.410 2.118 10 0 CEAEMN COC(=O)c1cc(C)ccc1NCc1cnc(C)[nH]1 ZINC000054821721 521824458 /nfs/dbraw/zinc/82/44/58/521824458.db2.gz HPTNONZCXZFGEG-UHFFFAOYSA-N 0 1 259.309 2.425 10 0 CEAEMN COC(=O)c1cc(Cl)ccc1NCc1cnc[nH]1 ZINC000054764257 521866139 /nfs/dbraw/zinc/86/61/39/521866139.db2.gz MLOQUXGTVRSFQP-UHFFFAOYSA-N 0 1 265.700 2.462 10 0 CEAEMN CNCc1cc(CN2c3ccccc3C[C@H]2C)on1 ZINC000052418331 522112154 /nfs/dbraw/zinc/11/21/54/522112154.db2.gz ZCKUMBUGEXWMPG-LLVKDONJSA-N 0 1 257.337 2.345 10 0 CEAEMN C[N@@H+](Cc1cccs1)Cc1ccnc(C(=O)[O-])c1 ZINC000068763259 523447650 /nfs/dbraw/zinc/44/76/50/523447650.db2.gz NBFYLQONDYJBSA-UHFFFAOYSA-N 0 1 262.334 2.473 10 0 CEAEMN C[N@@H+](Cc1cccs1)Cc1cccnc1C(=O)[O-] ZINC000062751848 523447935 /nfs/dbraw/zinc/44/79/35/523447935.db2.gz KSBJMOVFSFCAAA-UHFFFAOYSA-N 0 1 262.334 2.473 10 0 CEAEMN CC[C@@H]1CO[C@H](C)C[N@H+]1[C@@H]1C[C@H](C)CC[C@@H]1C(=O)[O-] ZINC000062755395 523517848 /nfs/dbraw/zinc/51/78/48/523517848.db2.gz YARAVDKCWZYMRL-XGFWRYKXSA-N 0 1 269.385 2.375 10 0 CEAEMN COCC[N@@H+](CC(C)C)C[C@@H](C(=O)[O-])c1ccccc1 ZINC000062753809 523678445 /nfs/dbraw/zinc/67/84/45/523678445.db2.gz LOBWHNXOBHOZPL-OAHLLOKOSA-N 0 1 279.380 2.459 10 0 CEAEMN COCC[N@@H+](Cc1ccc(C(=O)[O-])cc1F)[C@@H](C)COC ZINC000062755572 523743837 /nfs/dbraw/zinc/74/38/37/523743837.db2.gz SNNCQVGIDFRYLY-NSHDSACASA-N 0 1 299.342 2.007 10 0 CEAEMN CN1CCCN(c2ccc(C(N)=S)cc2Cl)CC1 ZINC000062795205 523812404 /nfs/dbraw/zinc/81/24/04/523812404.db2.gz ZZQCZRWLXDDYAW-UHFFFAOYSA-N 0 1 283.828 2.116 10 0 CEAEMN COC(=O)[C@@](C)(N)C[C@@H](C)Sc1nc2ccccc2[nH]1 ZINC000068635346 523818584 /nfs/dbraw/zinc/81/85/84/523818584.db2.gz BGZPOJGRZPWONJ-OTYXRUKQSA-N 0 1 293.392 2.324 10 0 CEAEMN C[N@H+]1CCC[C@H](Nc2nc3c(cc2C(=O)[O-])CCCC3)C1 ZINC000054529343 523844319 /nfs/dbraw/zinc/84/43/19/523844319.db2.gz YXDAKRFOCPCXFW-LBPRGKRZSA-N 0 1 289.379 2.165 10 0 CEAEMN COC(=O)[C@H](NC1CCCCCC1)C1CCOCC1 ZINC000052179326 523925103 /nfs/dbraw/zinc/92/51/03/523925103.db2.gz RUAYBYNXJRNNLI-CQSZACIVSA-N 0 1 269.385 2.267 10 0 CEAEMN CC[C@H](C)N(CCOC)c1[nH+]c(C)ccc1C(=O)[O-] ZINC000054552253 523938937 /nfs/dbraw/zinc/93/89/37/523938937.db2.gz YMIDOVKONRUMGU-NSHDSACASA-N 0 1 266.341 2.340 10 0 CEAEMN CC[C@H](C)N1CCN(C(=O)c2cc(N)ccc2Cl)CC1 ZINC000055063503 523951483 /nfs/dbraw/zinc/95/14/83/523951483.db2.gz YTIPFYSDPKKRAL-NSHDSACASA-N 0 1 295.814 2.479 10 0 CEAEMN CC[C@H](C)N1CCN(c2nc(C)c([C@@H](C)O)s2)CC1 ZINC000055076408 523961515 /nfs/dbraw/zinc/96/15/15/523961515.db2.gz ZJGFNVOOJVXTII-CMPLNLGQSA-N 0 1 283.441 2.425 10 0 CEAEMN COC(=O)[C@](C)(N)C[C@H](C)n1ccnc1-c1ccccc1 ZINC000068649043 524002885 /nfs/dbraw/zinc/00/28/85/524002885.db2.gz HJTJFRPLMGOKNG-BLLLJJGKSA-N 0 1 287.363 2.392 10 0 CEAEMN C[C@H]1CCC[C@@H](n2nnnc2CNC(C)(C)C)C1 ZINC000054745249 524154096 /nfs/dbraw/zinc/15/40/96/524154096.db2.gz NCBIBDDMWXPFIM-WDEREUQCSA-N 0 1 251.378 2.312 10 0 CEAEMN C[C@H]1CCC[C@H](n2nnnc2CNC(C)(C)C)C1 ZINC000054745247 524211965 /nfs/dbraw/zinc/21/19/65/524211965.db2.gz NCBIBDDMWXPFIM-QWRGUYRKSA-N 0 1 251.378 2.312 10 0 CEAEMN C[C@@H]1CCCN(CC(=O)Nc2ccccc2N)[C@@H]1C ZINC000050562896 524219855 /nfs/dbraw/zinc/21/98/55/524219855.db2.gz DCOLUQOBSCEJNM-VXGBXAGGSA-N 0 1 261.369 2.328 10 0 CEAEMN C[C@@H]1CCC[N@H+](C[C@](NC2CC2)(C(=O)[O-])C2CC2)CC1 ZINC000069233196 524229627 /nfs/dbraw/zinc/22/96/27/524229627.db2.gz LKMJFGMTNSQKSB-MLGOLLRUSA-N 0 1 280.412 2.094 10 0 CEAEMN C[C@@H]1CCC[N@@H+](C[C@](NC2CC2)(C(=O)[O-])C2CC2)CC1 ZINC000069233196 524229634 /nfs/dbraw/zinc/22/96/34/524229634.db2.gz LKMJFGMTNSQKSB-MLGOLLRUSA-N 0 1 280.412 2.094 10 0 CEAEMN C[C@@H](C(=O)c1ccccc1)N1CCC[C@@H]1CCCO ZINC000052758264 524306689 /nfs/dbraw/zinc/30/66/89/524306689.db2.gz ZJYLEDQZSNPKAZ-DZGCQCFKSA-N 0 1 261.365 2.495 10 0 CEAEMN C[C@@H]1CCC[C@H]([N@H+](C)C[C@](NC2CC2)(C(=O)[O-])C2CC2)C1 ZINC000069131841 524389721 /nfs/dbraw/zinc/38/97/21/524389721.db2.gz UMYAFDIEBBNSAC-ISTRZQFTSA-N 0 1 294.439 2.482 10 0 CEAEMN C[C@@H]1CCC[C@H]([N@@H+](C)C[C@](NC2CC2)(C(=O)[O-])C2CC2)C1 ZINC000069131841 524389729 /nfs/dbraw/zinc/38/97/29/524389729.db2.gz UMYAFDIEBBNSAC-ISTRZQFTSA-N 0 1 294.439 2.482 10 0 CEAEMN C[C@@H]1CC[C@@H](C(=O)[O-])[C@H]([N@@H+](C)Cc2ccccn2)C1 ZINC000062752258 524565576 /nfs/dbraw/zinc/56/55/76/524565576.db2.gz VVXSTLBNBSYRQC-MRVWCRGKSA-N 0 1 262.353 2.403 10 0 CEAEMN C[C@@H](CN1CCOCC1)n1c(N)nc2cc(Cl)ccc21 ZINC000049510204 524630126 /nfs/dbraw/zinc/63/01/26/524630126.db2.gz CABDVZMPNNBUNK-JTQLQIEISA-N 0 1 294.786 2.165 10 0 CEAEMN C[C@H]1COCC[N@@H+]1Cc1ccccc1/C=C/C(=O)[O-] ZINC000049626692 524723553 /nfs/dbraw/zinc/72/35/53/524723553.db2.gz DLRLWQRWUFMXMO-SYTKJHMZSA-N 0 1 261.321 2.005 10 0 CEAEMN C[C@H]1COCC[N@H+]1Cc1ccccc1/C=C/C(=O)[O-] ZINC000049626692 524723558 /nfs/dbraw/zinc/72/35/58/524723558.db2.gz DLRLWQRWUFMXMO-SYTKJHMZSA-N 0 1 261.321 2.005 10 0 CEAEMN Cc1ccc(F)cc1NC(=O)C[N@@H+](CC(=O)[O-])CC(C)C ZINC000062743167 524857613 /nfs/dbraw/zinc/85/76/13/524857613.db2.gz AMCCYAAHNAJHRP-UHFFFAOYSA-N 0 1 296.342 2.115 10 0 CEAEMN Cc1ccc(F)cc1NC(=O)C[N@H+](CC(=O)[O-])CC(C)C ZINC000062743167 524857620 /nfs/dbraw/zinc/85/76/20/524857620.db2.gz AMCCYAAHNAJHRP-UHFFFAOYSA-N 0 1 296.342 2.115 10 0 CEAEMN Cc1cc(Cn2cc(Br)cn2)oc1CN ZINC000052577506 524923508 /nfs/dbraw/zinc/92/35/08/524923508.db2.gz JFEGIDZWBYDOQB-UHFFFAOYSA-N 0 1 270.130 2.054 10 0 CEAEMN Cc1cc(N)cnc1N1CCN(C)C[C@@H]1c1ccccc1 ZINC000052812233 525038829 /nfs/dbraw/zinc/03/88/29/525038829.db2.gz ZSUUOKSMUPDORA-MRXNPFEDSA-N 0 1 282.391 2.465 10 0 CEAEMN COc1ncccc1[C@@H](N)c1ccc(F)c(F)c1 ZINC000061443168 525076533 /nfs/dbraw/zinc/07/65/33/525076533.db2.gz DLLOHNQPZAWEIS-LBPRGKRZSA-N 0 1 250.248 2.417 10 0 CEAEMN C[C@@H]1COCC[N@@H+]1Cc1ccc(/C=C/C(=O)[O-])cc1 ZINC000049626693 525126389 /nfs/dbraw/zinc/12/63/89/525126389.db2.gz ORAQTLVVLROHFV-NNNHXZLVSA-N 0 1 261.321 2.005 10 0 CEAEMN C[C@@H]1COCC[N@H+]1Cc1ccc(/C=C/C(=O)[O-])cc1 ZINC000049626693 525126395 /nfs/dbraw/zinc/12/63/95/525126395.db2.gz ORAQTLVVLROHFV-NNNHXZLVSA-N 0 1 261.321 2.005 10 0 CEAEMN Cc1ccccc1[C@H](C)n1nnnc1CNCC(C)C ZINC000054747891 525422537 /nfs/dbraw/zinc/42/25/37/525422537.db2.gz YUGYFKDSNUXPOW-ZDUSSCGKSA-N 0 1 273.384 2.336 10 0 CEAEMN CSC[C@@H](C)C[NH2+][C@@H](C)c1c(C)nc(C)[n-]c1=O ZINC000069438944 525623552 /nfs/dbraw/zinc/62/35/52/525623552.db2.gz UZMMPRZMEKGXEQ-IUCAKERBSA-N 0 1 269.414 2.036 10 0 CEAEMN C[C@H](c1ccc(F)cc1)n1nnnc1CNC(C)(C)C ZINC000054747390 526064621 /nfs/dbraw/zinc/06/46/21/526064621.db2.gz DDKZDOMHCOMNEU-SNVBAGLBSA-N 0 1 277.347 2.310 10 0 CEAEMN C[C@H](c1cccc(F)c1)n1nnnc1CNC(C)(C)C ZINC000054747627 526080904 /nfs/dbraw/zinc/08/09/04/526080904.db2.gz SYLKTJVIWBUAAC-SNVBAGLBSA-N 0 1 277.347 2.310 10 0 CEAEMN Cc1ccc2nc(SCC[C@@](C)([NH3+])C(=O)[O-])[nH]c2c1 ZINC000061440876 526255165 /nfs/dbraw/zinc/25/51/65/526255165.db2.gz CHIAWBHETBEZRE-CYBMUJFWSA-N 0 1 279.365 2.156 10 0 CEAEMN c1ccc(-c2nnc(CN[C@@H]3CCN(C4CC4)C3)o2)cc1 ZINC000050601944 526455653 /nfs/dbraw/zinc/45/56/53/526455653.db2.gz XIMXLKDEWRZXNH-CYBMUJFWSA-N 0 1 284.363 2.063 10 0 CEAEMN Clc1cc2c(cc1NCc1cnc[nH]1)OCO2 ZINC000054764396 526931692 /nfs/dbraw/zinc/93/16/92/526931692.db2.gz UCOIGDJUOACYKE-UHFFFAOYSA-N 0 1 251.673 2.404 10 0 CEAEMN Cc1nc2cc(N)ccc2n1[C@H](C)Cn1ccnc1 ZINC000052855113 527123121 /nfs/dbraw/zinc/12/31/21/527123121.db2.gz RIFIJMDUNNNONR-SNVBAGLBSA-N 0 1 255.325 2.385 10 0 CEAEMN NCc1cc(COc2cccc3cccnc32)on1 ZINC000052693898 527246775 /nfs/dbraw/zinc/24/67/75/527246775.db2.gz UONFAXNVPBKLDH-UHFFFAOYSA-N 0 1 255.277 2.261 10 0 CEAEMN NCc1nc(CN(Cc2ccco2)C2CC2)cs1 ZINC000052370869 527266159 /nfs/dbraw/zinc/26/61/59/527266159.db2.gz AKUQSMKKOQWDSR-UHFFFAOYSA-N 0 1 263.366 2.359 10 0 CEAEMN NNc1ccc(-c2ccc(F)c(Br)c2)nn1 ZINC000061690650 527275299 /nfs/dbraw/zinc/27/52/99/527275299.db2.gz QAQMNBVTBINOTL-UHFFFAOYSA-N 0 1 283.104 2.331 10 0 CEAEMN 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C[C@](N)(CC[NH+]1CCC(Cc2ccccc2)CC1)C(=O)[O-] ZINC000045263374 175337543 /nfs/dbraw/zinc/33/75/43/175337543.db2.gz SKCXXZOFACKAMD-KRWDZBQOSA-N 0 1 290.407 2.133 10 0 CEAEMN CCCCC[N@@H+](C)C[C@@](N)(C(=O)[O-])c1ccccc1 ZINC000045268044 175339810 /nfs/dbraw/zinc/33/98/10/175339810.db2.gz GQJKKCFCZPKSAQ-HNNXBMFYSA-N 0 1 264.369 2.047 10 0 CEAEMN CCN[C@@](CN(CC)C1CC1)(C(=O)OC)c1ccccc1 ZINC000045267082 175340296 /nfs/dbraw/zinc/34/02/96/175340296.db2.gz MNFWGRGUWPFBOJ-QGZVFWFLSA-N 0 1 290.407 2.149 10 0 CEAEMN CC(C)N[C@](C)(C[N@H+]1CCC[C@@H]1C1CCCC1)C(=O)[O-] ZINC000045277346 175347059 /nfs/dbraw/zinc/34/70/59/175347059.db2.gz UBCFMYXXWSCRHN-GDBMZVCRSA-N 0 1 282.428 2.482 10 0 CEAEMN CC(C)[NH2+][C@](C)(CN1CCC[C@@H]1C1CCCC1)C(=O)[O-] ZINC000045277346 175347061 /nfs/dbraw/zinc/34/70/61/175347061.db2.gz UBCFMYXXWSCRHN-GDBMZVCRSA-N 0 1 282.428 2.482 10 0 CEAEMN CC1CCC([N@H+](C)C[C@](C)(NC2CC2)C(=O)[O-])CC1 ZINC000045280512 175350494 /nfs/dbraw/zinc/35/04/94/175350494.db2.gz 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ZINC000062754566 520306387 /nfs/dbraw/zinc/30/63/87/520306387.db2.gz FLXLTSLCBNCQGD-LBPRGKRZSA-N 0 1 269.366 2.202 10 0 CEAEMN CCCCNC(=O)[C@H](C)[N@H+]1CCCC[C@@H]1CCC(=O)[O-] ZINC000050925464 520666070 /nfs/dbraw/zinc/66/60/70/520666070.db2.gz NOLOJJMVVNATMF-QWHCGFSZSA-N 0 1 284.400 2.011 10 0 CEAEMN C[NH+](C)C[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1[O-] ZINC000061652198 521831160 /nfs/dbraw/zinc/83/11/60/521831160.db2.gz ADWSPULCGNXOOW-NSHDSACASA-N 0 1 282.771 2.212 10 0 CEAEMN CC(C)C[C@H](CN(C)C)Nc1nccn(C(C)(C)C)c1=O ZINC000061765420 519344086 /nfs/dbraw/zinc/34/40/86/519344086.db2.gz BNAQRAIAXUEPNL-CYBMUJFWSA-N 0 1 294.443 2.387 10 0 CEAEMN CC(C)[NH+]1CCN([C@@H](CC(=O)[O-])c2ccccc2)CC1 ZINC000062752404 519683041 /nfs/dbraw/zinc/68/30/41/519683041.db2.gz OUZWVPKIEKRGSO-HNNXBMFYSA-N 0 1 276.380 2.228 10 0 CEAEMN CC(C)[N@H+]1CC[C@@H](CNc2ccc(C(=O)[O-])o2)C1 ZINC000050909463 519686674 /nfs/dbraw/zinc/68/66/74/519686674.db2.gz QJQDQDYIGYXFJT-JTQLQIEISA-N 0 1 252.314 2.120 10 0 CEAEMN CC(C)NCc1nnnn1[C@H](C)c1ccc(Cl)s1 ZINC000054747309 519730116 /nfs/dbraw/zinc/73/01/16/519730116.db2.gz WFPRPZRASVIUTR-MRVPVSSYSA-N 0 1 285.804 2.495 10 0 CEAEMN CC(C)NCc1nnnn1[C@H](C)c1ccccc1Cl ZINC000054747806 519730277 /nfs/dbraw/zinc/73/02/77/519730277.db2.gz QAERTHVRRZXRFX-SNVBAGLBSA-N 0 1 279.775 2.434 10 0 CEAEMN CC(C)[C@H]1CCC(=O)[C@H](CN2CCN(C3CC3)CC2)C1 ZINC000054559352 519824477 /nfs/dbraw/zinc/82/44/77/519824477.db2.gz WSMLZYAWUFDTFZ-GJZGRUSLSA-N 0 1 278.440 2.408 10 0 CEAEMN CC(C)c1n[nH]c(C(=O)N2CCC[C@@H](C)[C@@H]2C)c1N ZINC000050563116 519830408 /nfs/dbraw/zinc/83/04/08/519830408.db2.gz CBXSWAWATIADGI-ZJUUUORDSA-N 0 1 264.373 2.376 10 0 CEAEMN CC(C)c1nc2cc(N)ccc2n1CCC(=O)N(C)C ZINC000052854331 519869379 /nfs/dbraw/zinc/86/93/79/519869379.db2.gz WUMCKCRXQJTRBB-UHFFFAOYSA-N 0 1 274.368 2.220 10 0 CEAEMN CCNCc1nnc(-c2ccc3ncccc3c2)o1 ZINC000061439308 520024558 /nfs/dbraw/zinc/02/45/58/520024558.db2.gz BCSRBXLBPQWDJO-UHFFFAOYSA-N 0 1 254.293 2.394 10 0 CEAEMN CCNCc1nnc(-c2cccc(OC(F)F)c2)o1 ZINC000050615566 520025286 /nfs/dbraw/zinc/02/52/86/520025286.db2.gz PKGNKWZCWGLUSA-UHFFFAOYSA-N 0 1 269.251 2.448 10 0 CEAEMN CCNCc1nnnn1[C@H](c1cccs1)C(C)C ZINC000054747578 520028477 /nfs/dbraw/zinc/02/84/77/520028477.db2.gz JDPLQKIGQDWTPL-LBPRGKRZSA-N 0 1 265.386 2.090 10 0 CEAEMN CC[NH2+][C@@H](C)CC(=O)Nc1ccc(-c2cc(=O)[nH][n-]2)cc1 ZINC000061270743 520067865 /nfs/dbraw/zinc/06/78/65/520067865.db2.gz HSPCULJGGWLUEI-JTQLQIEISA-N 0 1 288.351 2.109 10 0 CEAEMN CCCNc1ccc(S(=O)(=O)Nc2ccnn2C)cc1 ZINC000050672850 520169223 /nfs/dbraw/zinc/16/92/23/520169223.db2.gz BQURPGZCTXLBSE-UHFFFAOYSA-N 0 1 294.380 2.043 10 0 CEAEMN CCN[C@H](c1cc(C)ccc1OC)C(C)(C)S(C)(=O)=O ZINC000070129126 520206518 /nfs/dbraw/zinc/20/65/18/520206518.db2.gz UDVZUPXDGZOBNR-CQSZACIVSA-N 0 1 299.436 2.477 10 0 CEAEMN CC[N@H+](CC(=O)Nc1ccc(C)c(F)c1)C(C)(C)C(=O)[O-] ZINC000061176677 520358185 /nfs/dbraw/zinc/35/81/85/520358185.db2.gz DUXDTYPDZOSNHP-UHFFFAOYSA-N 0 1 296.342 2.258 10 0 CEAEMN CC[N@@H+](CC(=O)Nc1ccc(C)c(F)c1)C(C)(C)C(=O)[O-] ZINC000061176677 520358188 /nfs/dbraw/zinc/35/81/88/520358188.db2.gz DUXDTYPDZOSNHP-UHFFFAOYSA-N 0 1 296.342 2.258 10 0 CEAEMN CCO[C@H](CC[N@H+]1CC[C@H](c2ccccc2)C1)C(=O)[O-] ZINC000062752917 520503052 /nfs/dbraw/zinc/50/30/52/520503052.db2.gz GQGJTMALHNCTNW-LSDHHAIUSA-N 0 1 277.364 2.356 10 0 CEAEMN CCO[C@H](CC[N@@H+](C)Cc1cccc(C)c1)C(=O)[O-] ZINC000062756388 520503076 /nfs/dbraw/zinc/50/30/76/520503076.db2.gz VOJGJMPQMBTPAH-CQSZACIVSA-N 0 1 265.353 2.307 10 0 CEAEMN CC1(C)COCCN1c1[nH+]c2c(cc1C(=O)[O-])CCCC2 ZINC000054552225 520506912 /nfs/dbraw/zinc/50/69/12/520506912.db2.gz ASBJUZGVIVKRJX-UHFFFAOYSA-N 0 1 290.363 2.274 10 0 CEAEMN CCN(CC)CC[N@H+]1CCCC[C@H]1CCC(=O)[O-] ZINC000050924631 520663382 /nfs/dbraw/zinc/66/33/82/520663382.db2.gz VFIOHQHUXQIMLV-ZDUSSCGKSA-N 0 1 256.390 2.048 10 0 CEAEMN CC[NH+](CC)CCN1CCCC[C@H]1CCC(=O)[O-] ZINC000050924631 520663390 /nfs/dbraw/zinc/66/33/90/520663390.db2.gz VFIOHQHUXQIMLV-ZDUSSCGKSA-N 0 1 256.390 2.048 10 0 CEAEMN CCOC(=O)[C@@H](C)n1c(CC)nc2cc(N)ccc21 ZINC000052854439 521044450 /nfs/dbraw/zinc/04/44/50/521044450.db2.gz VBWQFBSYAJINSN-SECBINFHSA-N 0 1 261.325 2.305 10 0 CEAEMN CCOC(=O)[C@@](C)(N)CSc1nc2ccc(C)cc2[nH]1 ZINC000061441053 521154771 /nfs/dbraw/zinc/15/47/71/521154771.db2.gz XKWMFMCMZDZBHO-AWEZNQCLSA-N 0 1 293.392 2.244 10 0 CEAEMN CCC[C@H]1CC[C@@H](C(=O)[O-])[C@H]([N@H+]2CCOC[C@@H]2C)C1 ZINC000062752009 521213046 /nfs/dbraw/zinc/21/30/46/521213046.db2.gz BTNRMINMKJWYRH-IGQOVBAYSA-N 0 1 269.385 2.377 10 0 CEAEMN CCOC(=O)[C@H](C)n1c(N)nc2cc(Cl)ccc21 ZINC000049374747 521229994 /nfs/dbraw/zinc/22/99/94/521229994.db2.gz KTVXTTQGHNJAPS-ZETCQYMHSA-N 0 1 267.716 2.396 10 0 CEAEMN CC[N@@H+](C[C@@H]1COc2ccccc2O1)[C@@H](C)CC(=O)[O-] ZINC000061182713 521233481 /nfs/dbraw/zinc/23/34/81/521233481.db2.gz XAMOEOALCPGXMT-NWDGAFQWSA-N 0 1 279.336 2.012 10 0 CEAEMN CCOC(=O)[C@](C)(C[C@@H](C)N1Cc2ccccc2C1)NC ZINC000068642054 521321070 /nfs/dbraw/zinc/32/10/70/521321070.db2.gz HNJQLIXOJOYQNZ-DYVFJYSZSA-N 0 1 290.407 2.322 10 0 CEAEMN CC[N@H+](Cc1ccc(OC)c(OC)c1)C[C@@H](C)C(=O)[O-] ZINC000061220425 521324334 /nfs/dbraw/zinc/32/43/34/521324334.db2.gz QWXXCGJHCZYIPY-LLVKDONJSA-N 0 1 281.352 2.246 10 0 CEAEMN CCCc1nc2cc(N)ccc2n1Cc1cnn(C)c1 ZINC000052854858 521541339 /nfs/dbraw/zinc/54/13/39/521541339.db2.gz YWMILOCDXMKNLD-UHFFFAOYSA-N 0 1 269.352 2.353 10 0 CEAEMN CCCc1nc2cc(N)ccc2n1[C@H]1CCCNC1=O ZINC000052853420 521542634 /nfs/dbraw/zinc/54/26/34/521542634.db2.gz QGKHTZNAVRVQII-ZDUSSCGKSA-N 0 1 272.352 2.022 10 0 CEAEMN CCOc1ccccc1[C@H](C)N[C@H]1CCCS(=O)(=O)C1 ZINC000069140959 521585573 /nfs/dbraw/zinc/58/55/73/521585573.db2.gz WIRFUZLGRZRLLD-STQMWFEESA-N 0 1 297.420 2.313 10 0 CEAEMN CCCn1c(=S)[n-]nc1N1CC[C@H]([NH+]2CCCC2)C1 ZINC000062982070 521619467 /nfs/dbraw/zinc/61/94/67/521619467.db2.gz BDXYGFRISQTYRW-NSHDSACASA-N 0 1 281.429 2.025 10 0 CEAEMN CCC(N)(CC)c1noc(-c2cccnc2OC)n1 ZINC000061446751 521650423 /nfs/dbraw/zinc/65/04/23/521650423.db2.gz JZKDWRROGUJSHG-UHFFFAOYSA-N 0 1 262.313 2.114 10 0 CEAEMN CN(C)C[C@@H]1CCC[N@@H+]1Cc1cc(/C=C/C(=O)[O-])cs1 ZINC000061652371 521837853 /nfs/dbraw/zinc/83/78/53/521837853.db2.gz PVOPFAVZEQMDMP-GFUIURDCSA-N 0 1 294.420 2.372 10 0 CEAEMN CN(C)C[C@@H]1CCC[N@H+]1Cc1cc(/C=C/C(=O)[O-])cs1 ZINC000061652371 521837862 /nfs/dbraw/zinc/83/78/62/521837862.db2.gz PVOPFAVZEQMDMP-GFUIURDCSA-N 0 1 294.420 2.372 10 0 CEAEMN CC[C@@H](C)N1CCN(c2nc(C)c([C@H](C)O)s2)CC1 ZINC000055076411 522138087 /nfs/dbraw/zinc/13/80/87/522138087.db2.gz ZJGFNVOOJVXTII-PWSUYJOCSA-N 0 1 283.441 2.425 10 0 CEAEMN CC[C@@H](C)NC(=O)[C@@H](C)N[C@@H]1CCOc2ccccc21 ZINC000052928756 522195463 /nfs/dbraw/zinc/19/54/63/522195463.db2.gz VSZDVPUHLUUDCN-YRGRVCCFSA-N 0 1 276.380 2.403 10 0 CEAEMN CN(CC(=O)c1ccc(F)cc1F)[C@H]1CCCN(C)C1 ZINC000053246095 522536846 /nfs/dbraw/zinc/53/68/46/522536846.db2.gz TZGHMHMTZKDQQA-LBPRGKRZSA-N 0 1 282.334 2.174 10 0 CEAEMN CNc1nc2ccccc2cc1CN1CCC[C@H](O)C1 ZINC000050817166 522690258 /nfs/dbraw/zinc/69/02/58/522690258.db2.gz PMGRKPFLUDAAKX-AWEZNQCLSA-N 0 1 271.364 2.233 10 0 CEAEMN CC[C@H]1CC[C@H](C(=O)[O-])[C@H]([N@H+]2CCC[C@@H]2CN(C)C)C1 ZINC000062756785 523200433 /nfs/dbraw/zinc/20/04/33/523200433.db2.gz QJZFVCFGQPUWAD-LJISPDSOSA-N 0 1 282.428 2.292 10 0 CEAEMN COCCC[N@@H+](CCOC)[C@H]1CCCCC[C@@H]1C(=O)[O-] ZINC000062754663 523258173 /nfs/dbraw/zinc/25/81/73/523258173.db2.gz FUIDIOQXUWMSIZ-KBPBESRZSA-N 0 1 287.400 2.005 10 0 CEAEMN CC[C@@H]1CC[C@@H](C(=O)[O-])[C@H]([N@@H+](C)[C@@H](C)COC)C1 ZINC000062753932 523347028 /nfs/dbraw/zinc/34/70/28/523347028.db2.gz FIQMRBZQIFJFQZ-UMSGYPCISA-N 0 1 257.374 2.233 10 0 CEAEMN CC[C@@H]1CC[C@@H](C(=O)[O-])[C@H]([N@@H+](C)Cc2nccn2C)C1 ZINC000062757177 523347595 /nfs/dbraw/zinc/34/75/95/523347595.db2.gz QNKNLRGBDYNDLI-JHJVBQTASA-N 0 1 279.384 2.131 10 0 CEAEMN CC[C@@H]1C[N@H+]([C@@H](CC(=O)[O-])c2ccccc2)CCO1 ZINC000062752074 523466852 /nfs/dbraw/zinc/46/68/52/523466852.db2.gz LAPDQYSJKSRFQY-KGLIPLIRSA-N 0 1 263.337 2.313 10 0 CEAEMN COCC[N@@H+](CC(C)C)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000062753813 523681095 /nfs/dbraw/zinc/68/10/95/523681095.db2.gz VQFAPRMDONJXAL-STQMWFEESA-N 0 1 257.374 2.234 10 0 CEAEMN COCC[N@@H+]([C@@H](C)COC)[C@@H]1CCCCC[C@@H]1C(=O)[O-] ZINC000062755586 523781305 /nfs/dbraw/zinc/78/13/05/523781305.db2.gz DEVQZQJTVHSIBK-MELADBBJSA-N 0 1 287.400 2.003 10 0 CEAEMN CC[C@H](C)N1C(=O)C[C@H](N[C@@H](C)c2ccsc2)C1=O ZINC000061361959 523946656 /nfs/dbraw/zinc/94/66/56/523946656.db2.gz QDAXYPZJDCXSAB-NHCYSSNCSA-N 0 1 280.393 2.325 10 0 CEAEMN COC(=O)[C@](C)(N)C[C@H](C)n1ccnc1-c1cccs1 ZINC000068649642 524002618 /nfs/dbraw/zinc/00/26/18/524002618.db2.gz UGOKPXGUYMFGPO-IINYFYTJSA-N 0 1 293.392 2.453 10 0 CEAEMN CO[C@H]1CN[C@@H](c2nc(Cc3ccc(C)c(C)c3)no2)C1 ZINC000061681084 524009052 /nfs/dbraw/zinc/00/90/52/524009052.db2.gz WZEGZDFZOBMKFC-ZIAGYGMSSA-N 0 1 287.363 2.327 10 0 CEAEMN CNC(=O)Nc1ccc(NCc2cnc(C)[nH]2)cc1 ZINC000054822168 524079978 /nfs/dbraw/zinc/07/99/78/524079978.db2.gz SRLBBPRMXXRDRT-UHFFFAOYSA-N 0 1 259.313 2.082 10 0 CEAEMN C[C@@H]1CCCN(C(=O)[C@H]2Cc3ccccc3CN2)[C@@H]1C ZINC000050565367 524207232 /nfs/dbraw/zinc/20/72/32/524207232.db2.gz GQDLAYJLHBYHGQ-XJKCOSOUSA-N 0 1 272.392 2.348 10 0 CEAEMN C[C@H]1CC[N@@H+](CCOc2ccc(CC(=O)[O-])cc2)C1 ZINC000062753290 524286489 /nfs/dbraw/zinc/28/64/89/524286489.db2.gz LZLBMPPVNSXASB-LBPRGKRZSA-N 0 1 263.337 2.034 10 0 CEAEMN C[C@H]1COCC[N@@H+]1Cc1cccc(/C=C/C(=O)[O-])c1 ZINC000049626707 524720929 /nfs/dbraw/zinc/72/09/29/524720929.db2.gz MZEQDPGWJKRFHE-FYJFLYSWSA-N 0 1 261.321 2.005 10 0 CEAEMN C[C@H]1COCC[N@H+]1Cc1cccc(/C=C/C(=O)[O-])c1 ZINC000049626707 524720942 /nfs/dbraw/zinc/72/09/42/524720942.db2.gz MZEQDPGWJKRFHE-FYJFLYSWSA-N 0 1 261.321 2.005 10 0 CEAEMN C[C@@H]([NH3+])c1ccc(Sc2nc(N)cc(=O)[n-]2)c(Cl)c1 ZINC000061700326 525030389 /nfs/dbraw/zinc/03/03/89/525030389.db2.gz HZLCKHRNORHLOX-ZCFIWIBFSA-N 0 1 296.783 2.176 10 0 CEAEMN Cc1ccc(NC(=O)CN2CCC[C@H]2CCCO)cc1F ZINC000052762848 525053595 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/nfs/dbraw/zinc/28/03/09/527280309.db2.gz IMOLNVQDPQOYRR-SECBINFHSA-N 0 1 271.748 2.106 10 0 CEAEMN NNc1nc(C2(c3ccccc3)CC2)nc2c1CCC2 ZINC000062782167 527285764 /nfs/dbraw/zinc/28/57/64/527285764.db2.gz WQTALPHTSMZZTP-UHFFFAOYSA-N 0 1 266.348 2.331 10 0 CEAEMN NNc1ncc(C(=O)NCCC2CCCC2)cc1Cl ZINC000051091592 527287034 /nfs/dbraw/zinc/28/70/34/527287034.db2.gz UFKZQBYEOVKKJX-UHFFFAOYSA-N 0 1 282.775 2.331 10 0 CEAEMN N[C@@H]1c2ccccc2C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000061702587 527377302 /nfs/dbraw/zinc/37/73/02/527377302.db2.gz FEZKWDACMCUOKN-LSDHHAIUSA-N 0 1 273.357 2.085 10 0 CEAEMN N[C@H]1c2ccccc2C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000061702585 527420837 /nfs/dbraw/zinc/42/08/37/527420837.db2.gz FEZKWDACMCUOKN-GJZGRUSLSA-N 0 1 273.357 2.085 10 0 CEAEMN Cn1cc[nH+]c1N1CCC(C(=O)[O-])(c2ccccc2)CC1 ZINC000050605219 527443402 /nfs/dbraw/zinc/44/34/02/527443402.db2.gz SJNCVTUWEPMVTB-UHFFFAOYSA-N 0 1 285.347 2.043 10 0 CEAEMN Nc1ccc(NC(=O)c2ccc(Cl)cc2O)cn1 ZINC000061680440 527493747 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519616282 /nfs/dbraw/zinc/61/62/82/519616282.db2.gz VYTGXNUDBZFFNI-UHFFFAOYSA-N 0 1 279.384 2.499 10 0 CEAEMN CC(C)N1CCN(C(=O)c2cccc3c2NCCC3)CC1 ZINC000050957751 519680043 /nfs/dbraw/zinc/68/00/43/519680043.db2.gz RXXAUQRZFYMJIL-UHFFFAOYSA-N 0 1 287.407 2.211 10 0 CEAEMN CC(C)C[N@H+](CC(=O)[O-])CC(=O)NCCC1=CCCCC1 ZINC000062743171 519711822 /nfs/dbraw/zinc/71/18/22/519711822.db2.gz QDBXCFHOHYDFBA-UHFFFAOYSA-N 0 1 296.411 2.036 10 0 CEAEMN CC(C)C[N@@H+](CC(=O)[O-])CC(=O)NCCC1=CCCCC1 ZINC000062743171 519711824 /nfs/dbraw/zinc/71/18/24/519711824.db2.gz QDBXCFHOHYDFBA-UHFFFAOYSA-N 0 1 296.411 2.036 10 0 CEAEMN CC(=O)Nc1ccc(F)c(NCc2cnc(C)[nH]2)c1 ZINC000054821659 519720733 /nfs/dbraw/zinc/72/07/33/519720733.db2.gz ASYRPOAKLNKBDV-UHFFFAOYSA-N 0 1 262.288 2.428 10 0 CEAEMN CC(C)NCc1nnnn1-c1cccc(Cl)c1Cl ZINC000054744620 519729578 /nfs/dbraw/zinc/72/95/78/519729578.db2.gz NJYCWGUDZVOXPV-UHFFFAOYSA-N 0 1 286.166 2.467 10 0 CEAEMN CC(C)N[C@](C[NH+]1CCCCCCC1)(C(=O)[O-])C1CC1 ZINC000069090902 519740467 /nfs/dbraw/zinc/74/04/67/519740467.db2.gz ZCPPDAHCSWJJBX-INIZCTEOSA-N 0 1 282.428 2.484 10 0 CEAEMN CC(C)CNCc1nc(Cc2ccc(O)cc2)no1 ZINC000062743508 519748463 /nfs/dbraw/zinc/74/84/63/519748463.db2.gz VTGZXDTXEXRIHH-UHFFFAOYSA-N 0 1 261.325 2.112 10 0 CEAEMN CCCNC(=O)CCn1c(CC)nc2cc(N)ccc21 ZINC000052855157 519873447 /nfs/dbraw/zinc/87/34/47/519873447.db2.gz JWBZACITBJAHLQ-UHFFFAOYSA-N 0 1 274.368 2.097 10 0 CEAEMN CC(C)c1nn(C)cc1CN[C@H](CO)c1ccccc1 ZINC000063000407 519882522 /nfs/dbraw/zinc/88/25/22/519882522.db2.gz RUSAUDZCVHIGPR-OAHLLOKOSA-N 0 1 273.380 2.367 10 0 CEAEMN CCN(C(=O)C[N@@H+](CC(=O)[O-])CC(C)C)C1=CCCCC1 ZINC000062743443 519910574 /nfs/dbraw/zinc/91/05/74/519910574.db2.gz CTMCGSYHQSTBJT-UHFFFAOYSA-N 0 1 296.411 2.335 10 0 CEAEMN CCN(C(=O)C[N@H+](CC(=O)[O-])CC(C)C)C1=CCCCC1 ZINC000062743443 519910576 /nfs/dbraw/zinc/91/05/76/519910576.db2.gz CTMCGSYHQSTBJT-UHFFFAOYSA-N 0 1 296.411 2.335 10 0 CEAEMN CCCN[C@H](CS(C)(=O)=O)c1cccc(Cl)c1 ZINC000052789250 520085398 /nfs/dbraw/zinc/08/53/98/520085398.db2.gz CDKWBWVUMREFCH-GFCCVEGCSA-N 0 1 275.801 2.425 10 0 CEAEMN CC[N@H+](CC(=O)N[C@@H](C)CCC(C)C)C(C)(C)C(=O)[O-] ZINC000061174859 520341875 /nfs/dbraw/zinc/34/18/75/520341875.db2.gz PZWCLKFTJCXZBP-LBPRGKRZSA-N 0 1 286.416 2.112 10 0 CEAEMN CC[N@@H+](CC(=O)N[C@@H](C)CCC(C)C)C(C)(C)C(=O)[O-] ZINC000061174859 520341881 /nfs/dbraw/zinc/34/18/81/520341881.db2.gz PZWCLKFTJCXZBP-LBPRGKRZSA-N 0 1 286.416 2.112 10 0 CEAEMN CC[N@H+](CC(=O)Nc1cc(C)ccc1C)C[C@H](C)C(=O)[O-] ZINC000061218333 520354024 /nfs/dbraw/zinc/35/40/24/520354024.db2.gz YSPSKGSFIFRFSC-ZDUSSCGKSA-N 0 1 292.379 2.285 10 0 CEAEMN CC[N@@H+](CC(=O)Nc1ccc(C)cc1C)[C@H](C)CC(=O)[O-] ZINC000061182316 520357459 /nfs/dbraw/zinc/35/74/59/520357459.db2.gz JMAYSPBNQWVWIB-CYBMUJFWSA-N 0 1 292.379 2.427 10 0 CEAEMN CCNc1ncccc1C(=O)N1CCN(C(C)(C)C)CC1 ZINC000050789012 520373302 /nfs/dbraw/zinc/37/33/02/520373302.db2.gz WXHHBPRCXVWYDE-UHFFFAOYSA-N 0 1 290.411 2.070 10 0 CEAEMN CCNc1ncccc1CN1CCC[C@H](C(=O)OCC)C1 ZINC000052709473 520379078 /nfs/dbraw/zinc/37/90/78/520379078.db2.gz HOMZLRWYSYOOGT-AWEZNQCLSA-N 0 1 291.395 2.289 10 0 CEAEMN CCO[C@H](CC[N@@H+](CC)Cc1cccs1)C(=O)[O-] ZINC000062755134 520502287 /nfs/dbraw/zinc/50/22/87/520502287.db2.gz OLANNTUUMXAMFW-GFCCVEGCSA-N 0 1 271.382 2.450 10 0 CEAEMN CCO[C@H](C[N@@H+](C)[C@@H](C)c1ccccc1F)C(=O)[O-] ZINC000062756912 520514896 /nfs/dbraw/zinc/51/48/96/520514896.db2.gz NPTSXMCUPJNABI-GXFFZTMASA-N 0 1 269.316 2.308 10 0 CEAEMN CCCCNC(=O)[C@H](C)N[C@H]1CCOc2ccccc21 ZINC000052928796 520669174 /nfs/dbraw/zinc/66/91/74/520669174.db2.gz APDQALPVLXWGDI-JSGCOSHPSA-N 0 1 276.380 2.405 10 0 CEAEMN CCC[C@@]1(C(=O)[O-])CCC[N@H+]([C@@H](C)C(=O)N(CC)CC)C1 ZINC000062877998 520944353 /nfs/dbraw/zinc/94/43/53/520944353.db2.gz XXVWYIOOWNVWGG-XJKSGUPXSA-N 0 1 298.427 2.210 10 0 CEAEMN CC[N@@H+](CCC(=O)Nc1cccc(F)c1)C(C)(C)C(=O)[O-] ZINC000061176452 520984326 /nfs/dbraw/zinc/98/43/26/520984326.db2.gz ZQOHYFQUNLETAY-UHFFFAOYSA-N 0 1 296.342 2.339 10 0 CEAEMN CC[N@@H+](Cc1cc(C(=O)[O-])ccc1F)[C@H](C)COC ZINC000062753617 521286596 /nfs/dbraw/zinc/28/65/96/521286596.db2.gz QWYPKLRLPOMKKJ-SNVBAGLBSA-N 0 1 269.316 2.381 10 0 CEAEMN CC[N@@H+](Cc1cn2ccccc2n1)[C@H](C)CC(=O)[O-] ZINC000061182997 521430078 /nfs/dbraw/zinc/43/00/78/521430078.db2.gz OIIDBZPFFNQDAT-LLVKDONJSA-N 0 1 261.325 2.019 10 0 CEAEMN CCCc1nc2cc(N)ccc2n1CCC(=O)N(C)C ZINC000052854330 521542180 /nfs/dbraw/zinc/54/21/80/521542180.db2.gz LXVQNZFUCSBTGG-UHFFFAOYSA-N 0 1 274.368 2.049 10 0 CEAEMN CC[C@H](CC(=O)[O-])[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000062750513 522111247 /nfs/dbraw/zinc/11/12/47/522111247.db2.gz KWWKFABKYANCMW-CYBMUJFWSA-N 0 1 293.363 2.315 10 0 CEAEMN CNCc1nc2cc(Br)cc(F)c2o1 ZINC000062538307 522154776 /nfs/dbraw/zinc/15/47/76/522154776.db2.gz SWUVWODJRMTRDR-UHFFFAOYSA-N 0 1 259.078 2.449 10 0 CEAEMN COC[C@@H](C)CNCc1nnc(-c2ccccc2)o1 ZINC000050601988 522203979 /nfs/dbraw/zinc/20/39/79/522203979.db2.gz MXVRUCDOAPCDPQ-NSHDSACASA-N 0 1 261.325 2.109 10 0 CEAEMN COc1cc(C)ccc1[C@@H](C)N[C@@H]1CCCS(=O)(=O)C1 ZINC000069142115 522281756 /nfs/dbraw/zinc/28/17/56/522281756.db2.gz ZLYNLPGPYOPDQW-CHWSQXEVSA-N 0 1 297.420 2.231 10 0 CEAEMN CCc1nc2cc(N)ccc2n1CCCn1ccnc1 ZINC000052852196 522486157 /nfs/dbraw/zinc/48/61/57/522486157.db2.gz IZQUFGSVZUASNV-UHFFFAOYSA-N 0 1 269.352 2.468 10 0 CEAEMN CC[C@@H](CCNc1cc[nH+]c(N(C)C)n1)CCC(=O)[O-] ZINC000068689979 522497926 /nfs/dbraw/zinc/49/79/26/522497926.db2.gz ZNVPIDGSHAOKKF-LLVKDONJSA-N 0 1 280.372 2.236 10 0 CEAEMN CNc1ccccc1S(=O)(=O)Nc1ccc(C)cn1 ZINC000050634871 522664763 /nfs/dbraw/zinc/66/47/63/522664763.db2.gz MXUURPDRIOBUDQ-UHFFFAOYSA-N 0 1 277.349 2.233 10 0 CEAEMN CNc1nc(CN(CCCO)C(C)C)nc2sccc21 ZINC000050818058 522680963 /nfs/dbraw/zinc/68/09/63/522680963.db2.gz CSBRWVFNZRFNFC-UHFFFAOYSA-N 0 1 294.424 2.326 10 0 CEAEMN Clc1cnccc1CN1CCC[C@H](Cn2cncn2)C1 ZINC000174854567 534657635 /nfs/dbraw/zinc/65/76/35/534657635.db2.gz IPQUBEUVHQKOPE-LBPRGKRZSA-N 0 1 291.786 2.239 10 0 CEAEMN CCn1c(=O)[nH]nc1Sc1cccc(F)c1[C@H](C)NC ZINC000061595864 523096762 /nfs/dbraw/zinc/09/67/62/523096762.db2.gz NFWZIMKONNNADR-QMMMGPOBSA-N 0 1 296.371 2.162 10 0 CEAEMN CC[C@H]1CO[C@@H](C)C[N@H+]1CCOc1ccc(C(=O)[O-])cc1 ZINC000048915607 523342553 /nfs/dbraw/zinc/34/25/53/523342553.db2.gz FKJBWNCPDQLRHT-JSGCOSHPSA-N 0 1 293.363 2.263 10 0 CEAEMN CC[C@@H]1CC[C@@H](C(=O)[O-])[C@H]([N@@H+](CCOC)C2CC2)C1 ZINC000062754596 523348652 /nfs/dbraw/zinc/34/86/52/523348652.db2.gz NKMSKOPNTCKXAL-MRVWCRGKSA-N 0 1 269.385 2.377 10 0 CEAEMN CC[C@@H]1CC[C@H](C(=O)[O-])[C@H]([N@@H+](C)C2CCN(C)CC2)C1 ZINC000062756560 523361493 /nfs/dbraw/zinc/36/14/93/523361493.db2.gz BLTDLHXCRQQUND-VHDGCEQUSA-N 0 1 282.428 2.292 10 0 CEAEMN CN(Cc1cscn1)c1[nH+]c2c(cc1C(=O)[O-])CCC2 ZINC000054534657 523542408 /nfs/dbraw/zinc/54/24/08/523542408.db2.gz ZLXGJGHUIGYGAH-UHFFFAOYSA-N 0 1 289.360 2.361 10 0 CEAEMN COCCN(C(=O)[C@](C)(N)c1ccccc1)[C@H](C)C1CC1 ZINC000052882214 523551853 /nfs/dbraw/zinc/55/18/53/523551853.db2.gz 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