smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(Br)cc(C(=O)Nc2nc(C#N)c(C#N)[n-]2)cc1[N+](=O)[O-] ZINC000156232088 531723331 /nfs/dbraw/zinc/72/33/31/531723331.db2.gz LGDNHCOAZSAOEP-UHFFFAOYSA-N -1 0 375.142 2.384 20 30 GEEDRM CC[C@H](CC#N)[N-]S(=O)(=O)c1sc(C(=O)OC)cc1Br ZINC000163501251 531859505 /nfs/dbraw/zinc/85/95/05/531859505.db2.gz KRHRYZCDOQABKW-SSDOTTSWSA-N -1 0 381.273 2.268 20 30 GEEDRM CS(=O)(=O)c1nc(NC(=O)CCc2ccccc2OC(F)(F)F)n[n-]1 ZINC000067157704 531877503 /nfs/dbraw/zinc/87/75/03/531877503.db2.gz KJOKNOLMGAUWLW-UHFFFAOYSA-N -1 0 378.332 2.328 20 30 GEEDRM COC(=O)c1ccc(S(=O)(=O)NCCCCC#N)c(Br)c1 ZINC000173117828 531988492 /nfs/dbraw/zinc/98/84/92/531988492.db2.gz ZEMMSMLQDFYIRP-UHFFFAOYSA-N -1 0 375.244 2.208 20 30 GEEDRM COC(=O)C[C@H]([N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)c1cccs1 ZINC000124149503 532116137 /nfs/dbraw/zinc/11/61/37/532116137.db2.gz SYPNAEWPIWGOED-LBPRGKRZSA-N -1 0 386.401 2.481 20 30 GEEDRM Cc1cc([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)ccc1S(C)(=O)=O ZINC000125937706 532144041 /nfs/dbraw/zinc/14/40/41/532144041.db2.gz JDCNXLDYXJTDNL-UHFFFAOYSA-N -1 0 386.401 2.349 20 30 GEEDRM CS(=O)(=O)N[C@H]1CCC[C@H]1C/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000129376883 532177193 /nfs/dbraw/zinc/17/71/93/532177193.db2.gz KVNODXUKVORRDM-GZVYUTAGSA-N -1 0 375.834 2.091 20 30 GEEDRM CNC(=O)c1cc(Br)ccc1[N-]S(=O)(=O)c1ccccc1C#N ZINC000135384957 532272510 /nfs/dbraw/zinc/27/25/10/532272510.db2.gz RKJCZPARTDOQIM-UHFFFAOYSA-N -1 0 394.250 2.481 20 30 GEEDRM C=CC[C@H](CO)NC(=O)Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000185889353 532339000 /nfs/dbraw/zinc/33/90/00/532339000.db2.gz XZWDBMDDSOWFAR-OAHLLOKOSA-N -1 0 380.491 2.145 20 30 GEEDRM COC(=O)c1cc(Br)c(S(=O)(=O)[N-]CCCCC#N)s1 ZINC000186901697 532342487 /nfs/dbraw/zinc/34/24/87/532342487.db2.gz RAMWUGCTASBLNQ-UHFFFAOYSA-N -1 0 381.273 2.269 20 30 GEEDRM N#CCCCCS(=O)(=O)N[C@@H](CC(=O)[O-])Cc1cc(F)c(F)cc1F ZINC000515807677 532372069 /nfs/dbraw/zinc/37/20/69/532372069.db2.gz KOVAIZMKIHJPRS-LLVKDONJSA-N -1 0 378.372 2.103 20 30 GEEDRM Cn1cc([N-]S(=O)(=O)c2ccc(C#N)cc2[N+](=O)[O-])c(C(F)(F)F)n1 ZINC000463429801 532373001 /nfs/dbraw/zinc/37/30/01/532373001.db2.gz KGBCPMZVWVIYAT-UHFFFAOYSA-N -1 0 375.288 2.020 20 30 GEEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc2c(c1)NC(=O)CS2 ZINC000463527420 532375893 /nfs/dbraw/zinc/37/58/93/532375893.db2.gz PIBLUAXNRJWHGG-UHFFFAOYSA-N -1 0 375.431 2.412 20 30 GEEDRM N#Cc1ccc(S(=O)(=O)[N-]c2cccc3c2CNC3=O)cc1Br ZINC000517257374 532411988 /nfs/dbraw/zinc/41/19/88/532411988.db2.gz MBODYXPPNLEVND-UHFFFAOYSA-N -1 0 392.234 2.365 20 30 GEEDRM N#Cc1nc(NC(=O)c2cc(F)ccc2I)[n-]c1C#N ZINC000465583504 532418711 /nfs/dbraw/zinc/41/87/11/532418711.db2.gz YHHWKGJFOZXEHS-UHFFFAOYSA-N -1 0 381.108 2.149 20 30 GEEDRM CC#CC[C@@H](NS(=O)(=O)c1ccc2c(Br)cn(C)c2c1)C(=O)[O-] ZINC000650412592 532443446 /nfs/dbraw/zinc/44/34/46/532443446.db2.gz OTERJJVPXXRSOB-CYBMUJFWSA-N -1 0 399.266 2.086 20 30 GEEDRM CO[C@H](CS(=O)(=O)[N-]c1nc(C)c(SCC#N)s1)C1CCOCC1 ZINC000592382783 532453785 /nfs/dbraw/zinc/45/37/85/532453785.db2.gz RJFRRXKOWHNPGF-GFCCVEGCSA-N -1 0 391.540 2.251 20 30 GEEDRM CN(CCCc1[nH]nc(N)c1C#N)C(=O)c1cc(Br)c(F)cc1[O-] ZINC000519522103 532466084 /nfs/dbraw/zinc/46/60/84/532466084.db2.gz WVAWFQPQTTYSQM-UHFFFAOYSA-N -1 0 396.220 2.176 20 30 GEEDRM N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC[C@H](CC1CC1)C(=O)[O-] ZINC000593272958 532479059 /nfs/dbraw/zinc/47/90/59/532479059.db2.gz OXRGBENXGTVNHF-NSHDSACASA-N -1 0 376.356 2.356 20 30 GEEDRM CCOC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)C(F)(F)F ZINC000594699866 532520651 /nfs/dbraw/zinc/52/06/51/532520651.db2.gz MLLCBOMACXVVIG-NSHDSACASA-N -1 0 384.763 2.374 20 30 GEEDRM C=CCCc1noc(C[N-]S(=O)(=O)c2ccc(Br)s2)n1 ZINC000297340604 532583195 /nfs/dbraw/zinc/58/31/95/532583195.db2.gz OKWVBBLJFSDUBY-UHFFFAOYSA-N -1 0 378.273 2.491 20 30 GEEDRM CCS(=O)(=O)c1ccc(CNC(=O)c2cc(C#N)c(SC)[n-]c2=O)s1 ZINC000473289437 532588899 /nfs/dbraw/zinc/58/88/99/532588899.db2.gz AGQUUBSVTGVUQF-UHFFFAOYSA-N -1 0 397.503 2.166 20 30 GEEDRM N#CCCCCS(=O)(=O)N[C@H](Cc1ccccc1Br)C(=O)[O-] ZINC000297261071 532577236 /nfs/dbraw/zinc/57/72/36/532577236.db2.gz RSJLFJDTKCCDCS-CYBMUJFWSA-N -1 0 389.271 2.058 20 30 GEEDRM COc1ccc([N-]S(=O)(=O)c2ccc(C#N)s2)c(C(=O)NC2CC2)c1 ZINC000435485028 532620517 /nfs/dbraw/zinc/62/05/17/532620517.db2.gz SBUWLFVGABGHOJ-UHFFFAOYSA-N -1 0 377.447 2.321 20 30 GEEDRM N#Cc1ccnc([N-]S(=O)(=O)c2cc3c(cc2Br)OCCO3)c1 ZINC000473768416 532599719 /nfs/dbraw/zinc/59/97/19/532599719.db2.gz UTMWVNLEENUVAD-UHFFFAOYSA-N -1 0 396.222 2.288 20 30 GEEDRM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C#N)ccn2)cc1Br ZINC000473765770 532599816 /nfs/dbraw/zinc/59/98/16/532599816.db2.gz VRVLVLCSRUZELW-UHFFFAOYSA-N -1 0 395.238 2.475 20 30 GEEDRM COCCc1cc([N-]S(=O)(=O)c2cccc(Br)c2C#N)n(C)n1 ZINC000566312995 532603618 /nfs/dbraw/zinc/60/36/18/532603618.db2.gz ZNFPYKGQORUPOQ-UHFFFAOYSA-N -1 0 399.270 2.044 20 30 GEEDRM C=CCOC[C@H](NC(=O)CCc1ccc(OC)c(Br)c1)C(=O)[O-] ZINC000262922408 532606812 /nfs/dbraw/zinc/60/68/12/532606812.db2.gz GIGLELOPHPTMRA-ZDUSSCGKSA-N -1 0 386.242 2.162 20 30 GEEDRM COC(=O)c1scc(C)c1[N-]S(=O)(=O)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000436160318 532627923 /nfs/dbraw/zinc/62/79/23/532627923.db2.gz IDKHEXULWHYGAQ-UHFFFAOYSA-N -1 0 381.391 2.424 20 30 GEEDRM CC(C)(CCC(=O)[O-])NS(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC000263565493 532630112 /nfs/dbraw/zinc/63/01/12/532630112.db2.gz VRLTVPFQEFSAFN-UHFFFAOYSA-N -1 0 393.234 2.382 20 30 GEEDRM CNC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(Br)c1C#N ZINC000436480652 532634497 /nfs/dbraw/zinc/63/44/97/532634497.db2.gz WWSBQGWBOOJKEN-UHFFFAOYSA-N -1 0 394.250 2.481 20 30 GEEDRM CN(CC#N)C(=O)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1[O-] ZINC000436542223 532637664 /nfs/dbraw/zinc/63/76/64/532637664.db2.gz AOEFONUOBHPKIG-UHFFFAOYSA-N -1 0 379.825 2.442 20 30 GEEDRM C[C@H](CCCNS(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-] ZINC000567476466 532655663 /nfs/dbraw/zinc/65/56/63/532655663.db2.gz NRCODNOPQNDPOW-MRVPVSSYSA-N -1 0 393.234 2.239 20 30 GEEDRM CC(C)S(=O)(=O)Cc1cccc([N-]S(=O)(=O)c2ccc(C#N)nc2)c1 ZINC000487373463 532696142 /nfs/dbraw/zinc/69/61/42/532696142.db2.gz QCGIRXIKCRDVGZ-UHFFFAOYSA-N -1 0 379.463 2.077 20 30 GEEDRM C=C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NS(=O)(=O)CC)c(F)c1 ZINC000487380916 532696987 /nfs/dbraw/zinc/69/69/87/532696987.db2.gz VYMQYLSWHLSKNJ-GFCCVEGCSA-N -1 0 376.475 2.317 20 30 GEEDRM C=C[C@H]1CCCCN1S(=O)(=O)c1ccc(OC)cc1[N-]S(=O)(=O)CC ZINC000487393083 532698209 /nfs/dbraw/zinc/69/82/09/532698209.db2.gz MUCBQMNHZIEIJT-ZDUSSCGKSA-N -1 0 388.511 2.186 20 30 GEEDRM CS(=O)(=O)Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(CC#N)ccn1 ZINC000537032505 532702838 /nfs/dbraw/zinc/70/28/38/532702838.db2.gz PWYNKWUQPXITOS-UHFFFAOYSA-N -1 0 399.881 2.146 20 30 GEEDRM Cc1nc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)sc1SCC#N ZINC000608928246 532716099 /nfs/dbraw/zinc/71/60/99/532716099.db2.gz AKSOOCMAROCLDC-UHFFFAOYSA-N -1 0 396.475 2.199 20 30 GEEDRM COC(=O)[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)c1ccc(OC)c(Cl)c1 ZINC000578684018 532738619 /nfs/dbraw/zinc/73/86/19/532738619.db2.gz MBNNUFMWYBMXBG-AWEZNQCLSA-N -1 0 384.797 2.006 20 30 GEEDRM COc1cc(C#N)ccc1S(=O)(=O)N1CCc2sccc2[C@H]1C(=O)[O-] ZINC000578708885 532738654 /nfs/dbraw/zinc/73/86/54/532738654.db2.gz DGABSTALEGBVAA-HNNXBMFYSA-N -1 0 378.431 2.001 20 30 GEEDRM CCN([C@H](C(=O)[O-])C(C)C)S(=O)(=O)c1ccc(C#N)c(Br)c1 ZINC000579309000 532740164 /nfs/dbraw/zinc/74/01/64/532740164.db2.gz OXNBMWUFOOGLHV-ZDUSSCGKSA-N -1 0 389.271 2.441 20 30 GEEDRM C[C@@H](CC#N)N(C)S(=O)(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000581373061 532755689 /nfs/dbraw/zinc/75/56/89/532755689.db2.gz IHVCXVNSQSGNRG-ZANVPECISA-N -1 0 394.280 2.057 20 30 GEEDRM N#C[C@@H]1CCC[C@H]1NC(=O)C(=O)N=c1nc(-c2ccccc2Cl)[n-]s1 ZINC000411360230 532758314 /nfs/dbraw/zinc/75/83/14/532758314.db2.gz FNKGYHLSZPVYAL-JOYOIKCWSA-N -1 0 375.841 2.027 20 30 GEEDRM N#Cc1ccc(S(=O)(=O)N2CC[C@@](C(=O)[O-])(C(F)(F)F)C2)c(Cl)c1 ZINC000326159444 532790161 /nfs/dbraw/zinc/79/01/61/532790161.db2.gz LAMKFDOWWYRUBQ-GFCCVEGCSA-N -1 0 382.747 2.239 20 30 GEEDRM N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)[O-])cc1Cl ZINC000326978794 532790868 /nfs/dbraw/zinc/79/08/68/532790868.db2.gz OWVBLUHMKXVQLJ-MRXNPFEDSA-N -1 0 376.821 2.412 20 30 GEEDRM CSc1[n-]c(=O)c(C(=O)N2CSC[C@@H]2C(=O)NCC2CC2)cc1C#N ZINC000329453207 532807113 /nfs/dbraw/zinc/80/71/13/532807113.db2.gz NPHSIQZMGRQKQY-GFCCVEGCSA-N -1 0 378.479 2.262 20 30 GEEDRM N#Cc1ccc(S(=O)(=O)N2CCC[C@H](CC(=O)[O-])C2)c(C(F)(F)F)c1 ZINC000270413354 532797789 /nfs/dbraw/zinc/79/77/89/532797789.db2.gz CTWIOBGCKUKWNW-LLVKDONJSA-N -1 0 376.356 2.452 20 30 GEEDRM CC(C)Oc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(CC(N)=O)s1 ZINC000414378545 532823407 /nfs/dbraw/zinc/82/34/07/532823407.db2.gz GSEVYRWJYFGAIJ-UHFFFAOYSA-N -1 0 379.463 2.236 20 30 GEEDRM C=CC[C@@H](NS(=O)(=O)c1cc(Cl)ccc1OCCCOC)C(=O)[O-] ZINC000274870889 532858656 /nfs/dbraw/zinc/85/86/56/532858656.db2.gz ANIAVFLJBXPFMO-GFCCVEGCSA-N -1 0 377.846 2.063 20 30 GEEDRM C=CC[C@H](NS(=O)(=O)c1cc(Cl)c(OCCOC)c(Cl)c1)C(=O)[O-] ZINC000289674893 532862824 /nfs/dbraw/zinc/86/28/24/532862824.db2.gz LBGYJXFKPPLMMQ-LBPRGKRZSA-N -1 0 398.264 2.326 20 30 GEEDRM CC1CCN(Cc2csc([N-]S(=O)(=O)c3cncc(C#N)c3)n2)CC1 ZINC000290961795 532893970 /nfs/dbraw/zinc/89/39/70/532893970.db2.gz OLRZYGMYEZHJQV-UHFFFAOYSA-N -1 0 377.495 2.442 20 30 GEEDRM COC(=O)c1ccc(S(=O)(=O)[N-]c2n[nH]c(C3CC3)c2C#N)cc1Cl ZINC000277056492 532907279 /nfs/dbraw/zinc/90/72/79/532907279.db2.gz OJJDTMYNYIZSDP-UHFFFAOYSA-N -1 0 380.813 2.400 20 30 GEEDRM Cc1[nH]c(=O)c(-c2nnn[n-]2)c(C)c1CCC(=O)N[C@@H](C#N)c1ccc(F)cc1 ZINC000737198586 598851440 /nfs/dbraw/zinc/85/14/40/598851440.db2.gz BDOWKGYXNGECLI-HNNXBMFYSA-N -1 0 395.398 2.037 20 30 GEEDRM CCOc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(-c2nn[nH]n2)cc1C ZINC000736637093 598948265 /nfs/dbraw/zinc/94/82/65/598948265.db2.gz MXDGGHXJFBCDND-UHFFFAOYSA-N -1 0 384.421 2.246 20 30 GEEDRM Cc1[nH]c(=O)c(-c2nnn[n-]2)c(C)c1CCC(=O)N[C@@]1(C#N)CCC[C@H](C)C1 ZINC000737199679 599202322 /nfs/dbraw/zinc/20/23/22/599202322.db2.gz IUTKRWHAYYBTKW-WLRWDXFRSA-N -1 0 383.456 2.105 20 30 GEEDRM CNC(=O)C(C#N)=C([O-])c1cccc(Oc2cccc(Cl)c2-c2nn[nH]n2)c1 ZINC000736869573 599219143 /nfs/dbraw/zinc/21/91/43/599219143.db2.gz YDMBXZZWAMUHGA-GFCCVEGCSA-N -1 0 396.794 2.381 20 30 GEEDRM C=CCNC(=O)c1ccc(NC(=O)C2=NN(c3ccccc3)[C@H](C(=O)[O-])C2)cc1 ZINC000738495933 596955058 /nfs/dbraw/zinc/95/50/58/596955058.db2.gz QNUSVOSPUIDCBY-SFHVURJKSA-N -1 0 392.415 2.260 20 30 GEEDRM N#Cc1ccc(Oc2cccc(C(=O)OCc3cn(CC(=O)[O-])nn3)c2)cc1 ZINC000821336324 597358354 /nfs/dbraw/zinc/35/83/54/597358354.db2.gz ZFDCYJPNRWIKSQ-UHFFFAOYSA-N -1 0 378.344 2.384 20 30 GEEDRM N#C[C@@H](c1ccccc1)c1ccc(NC(=O)C(=O)N2CC[C@@H](C(=O)[O-])C2)cc1 ZINC000819084665 597523044 /nfs/dbraw/zinc/52/30/44/597523044.db2.gz YQOVDZKZYLKJRW-AEFFLSMTSA-N -1 0 377.400 2.214 20 30 GEEDRM N#Cc1ccc(Oc2ccc(NC(=O)C(=O)N3CC[C@@H](C(=O)[O-])C3)cc2)cc1 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COCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)[O-] ZINC000828984618 603651115 /nfs/dbraw/zinc/65/11/15/603651115.db2.gz HCFJCNAXNLXGTM-CJNGLKHVSA-N -1 0 375.425 2.037 20 30 GEEDRM C[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(C#N)c(Cl)c2)[C@@H]1CNC(=O)[O-] ZINC000825902613 603693838 /nfs/dbraw/zinc/69/38/38/603693838.db2.gz ZJNNLZMNLJKHQN-QMTHXVAHSA-N -1 0 378.816 2.045 20 30 GEEDRM CN(Cc1cccc(NC(=O)C(=O)N(C)Cc2ccc(C#N)cc2)c1)C(=O)[O-] ZINC000828365879 603699222 /nfs/dbraw/zinc/69/92/22/603699222.db2.gz KTOJNBBSCBIHJV-UHFFFAOYSA-N -1 0 380.404 2.265 20 30 GEEDRM N#Cc1ccc(S(=O)(=O)CCN2CCC[C@@H]([C@@H]3CCCN3C(=O)[O-])C2)cc1 ZINC000831141091 603707186 /nfs/dbraw/zinc/70/71/86/603707186.db2.gz CDZVEFJBEWLVCD-AEFFLSMTSA-N -1 0 391.493 2.186 20 30 GEEDRM N#C[C@H]1CN(C(=O)[O-])CCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 ZINC000831091471 603727794 /nfs/dbraw/zinc/72/77/94/603727794.db2.gz FPGAIIJPVIGZBJ-LBPRGKRZSA-N -1 0 381.314 2.443 20 30 GEEDRM N#Cc1cccc(COc2ccc(NC(=O)[C@@H]3C[C@H](O)CN3C(=O)[O-])cc2)c1 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COc1ccc([C@@H](NS(=O)(=O)c2ccc(Cl)c(C#N)c2)C(=O)[O-])cc1 ZINC000737967426 599798472 /nfs/dbraw/zinc/79/84/72/599798472.db2.gz AHHZGAGOOMRFQT-OAHLLOKOSA-N -1 0 380.809 2.324 20 30 GEEDRM N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(CCC(=O)[O-])cc2)CC1 ZINC000739141940 599827875 /nfs/dbraw/zinc/82/78/75/599827875.db2.gz FTXATKXLZLYAIW-UHFFFAOYSA-N -1 0 379.420 2.325 20 30 GEEDRM Cc1nn(CCC(=O)[O-])c(C)c1C=NNC(=S)Nc1ccc(N(C)C)cc1 ZINC000738922508 599838678 /nfs/dbraw/zinc/83/86/78/599838678.db2.gz JZEAWYPCOSDJFI-UHFFFAOYSA-N -1 0 388.497 2.361 20 30 GEEDRM Cc1ccc(C(=O)C2=C(C(=O)[O-])NC(=S)N[C@@H]2c2cnn3ccccc23)cc1 ZINC000738502044 599849997 /nfs/dbraw/zinc/84/99/97/599849997.db2.gz FHIYBDPSKANGJP-MRXNPFEDSA-N -1 0 392.440 2.383 20 30 GEEDRM N#Cc1ccc(N2CCC[C@@H]2C(=O)OCC(=O)Nc2cccc(C(=O)[O-])c2)cc1 ZINC000739123352 599883621 /nfs/dbraw/zinc/88/36/21/599883621.db2.gz PYRFZTGOTBTAGQ-GOSISDBHSA-N -1 0 393.399 2.407 20 30 GEEDRM Cc1cc(NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)ccc1C(=O)[O-] ZINC000738448891 599916263 /nfs/dbraw/zinc/91/62/63/599916263.db2.gz TZPTVCKGPZPJDP-UHFFFAOYSA-N -1 0 387.417 2.138 20 30 GEEDRM Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)c(C(=O)[O-])c1 ZINC000738627053 599918312 /nfs/dbraw/zinc/91/83/12/599918312.db2.gz HTIIWMOZBMNTMM-UHFFFAOYSA-N -1 0 387.417 2.056 20 30 GEEDRM CC(=O)c1[nH]c(CC(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c(C(=O)[O-])c1C ZINC000736181038 599985874 /nfs/dbraw/zinc/98/58/74/599985874.db2.gz UENGRHLFMMPNGY-GFCCVEGCSA-N -1 0 397.387 2.209 20 30 GEEDRM O=C([O-])C1=C(C(=O)c2cc(F)ccc2F)[C@H](c2cscn2)NC(=S)N1 ZINC000739520398 599986510 /nfs/dbraw/zinc/98/65/10/599986510.db2.gz VHZKDYSDMJKHBZ-NSHDSACASA-N -1 0 381.385 2.162 20 30 GEEDRM CCn1c(=O)c2ccccc2nc1NN=Cc1c(C)nn(CCC(=O)[O-])c1C ZINC000737296097 600004489 /nfs/dbraw/zinc/00/44/89/600004489.db2.gz VPSILFPDOFYZKR-UHFFFAOYSA-N -1 0 382.424 2.150 20 30 GEEDRM N#Cc1cn(CC(=O)NCc2ccc(NC(=O)[O-])cc2)c2ccccc2c1=O ZINC000739142291 600026423 /nfs/dbraw/zinc/02/64/23/600026423.db2.gz JLZVHPQGQQDFMN-UHFFFAOYSA-N -1 0 376.372 2.279 20 30 GEEDRM Cc1oc(CN(C)C(=O)c2ccc(-n3ncc(C#N)c3N)cc2)cc1C(=O)[O-] ZINC000738967130 600050365 /nfs/dbraw/zinc/05/03/65/600050365.db2.gz POEQYPZDIVAHQP-UHFFFAOYSA-N -1 0 379.376 2.198 20 30 GEEDRM COc1cc(C#N)ccc1OCC(=O)NC[C@H](Cc1cccc(C)c1)C(=O)[O-] ZINC000262414585 600070277 /nfs/dbraw/zinc/07/02/77/600070277.db2.gz BSPYZAGNUGZAOZ-KRWDZBQOSA-N -1 0 382.416 2.314 20 30 GEEDRM CCN(C[C@H](C)C#N)C(=O)CN[C@@](C)(C(=O)[O-])c1cccc(Br)c1 ZINC000737077683 600080690 /nfs/dbraw/zinc/08/06/90/600080690.db2.gz DEILOPDDHXTFMJ-SJKOYZFVSA-N -1 0 396.285 2.347 20 30 GEEDRM NC(=NOCc1ccc(F)cc1C(=O)[O-])c1ccc(CN2CCOCC2)cc1 ZINC000739148030 600081756 /nfs/dbraw/zinc/08/17/56/600081756.db2.gz HJAKNFSSNLSFTQ-UHFFFAOYSA-N -1 0 387.411 2.193 20 30 GEEDRM N#CCCN(Cc1ccccn1)S(=O)(=O)c1ccc(OCCC(=O)[O-])cc1 ZINC000739075523 600106655 /nfs/dbraw/zinc/10/66/55/600106655.db2.gz GZPKRKUGDSPSQN-UHFFFAOYSA-N -1 0 389.433 2.040 20 30 GEEDRM Cc1ccc([C@H](CNC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)C(=O)[O-])cc1 ZINC000738566697 600157934 /nfs/dbraw/zinc/15/79/34/600157934.db2.gz HOSHHRMPNRTCOQ-SFHVURJKSA-N -1 0 389.415 2.233 20 30 GEEDRM N#Cc1ccc(OCc2cccc(C(=O)Nc3n[nH]c(CC(=O)[O-])n3)c2)cc1 ZINC000739129051 600183933 /nfs/dbraw/zinc/18/39/33/600183933.db2.gz QPJCNBANLSPSRI-UHFFFAOYSA-N -1 0 377.360 2.135 20 30 GEEDRM Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)CCCNC(=O)[O-])c1C#N ZINC000738252631 600196909 /nfs/dbraw/zinc/19/69/09/600196909.db2.gz GYLRVRBCGQQTPP-UHFFFAOYSA-N -1 0 398.419 2.495 20 30 GEEDRM C[C@@H](OC(=O)CCNC(=O)[O-])C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000736685329 600202684 /nfs/dbraw/zinc/20/26/84/600202684.db2.gz BVIDBFLYVGTXCY-SNVBAGLBSA-N -1 0 379.438 2.417 20 30 GEEDRM N#Cc1cc(C(=O)[O-])cn(CCC(=O)Nc2cccc(Br)c2)c1=O ZINC000739092664 600242278 /nfs/dbraw/zinc/24/22/78/600242278.db2.gz HGHLNJGVXSHPLU-UHFFFAOYSA-N -1 0 390.193 2.209 20 30 GEEDRM N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)Oc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000739122232 600248720 /nfs/dbraw/zinc/24/87/20/600248720.db2.gz BXBCBOAQLXOOCY-INIZCTEOSA-N -1 0 393.355 2.067 20 30 GEEDRM N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000738432424 600248737 /nfs/dbraw/zinc/24/87/37/600248737.db2.gz LUWNJUKZMGXXBZ-INIZCTEOSA-N -1 0 392.371 2.100 20 30 GEEDRM N#Cc1ccc(N2C(=O)N[C@H](CCC(=O)Oc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000739123408 600248758 /nfs/dbraw/zinc/24/87/58/600248758.db2.gz QTFHJNFEECURIG-OAHLLOKOSA-N -1 0 393.355 2.067 20 30 GEEDRM N#Cc1ccc(S(=O)(=O)N2CCC3(C[C@@H]3C(=O)[O-])CC2)c(C(F)(F)F)c1 ZINC000556889880 600314084 /nfs/dbraw/zinc/31/40/84/600314084.db2.gz RNFYHACXIWIFNN-GFCCVEGCSA-N -1 0 388.367 2.452 20 30 GEEDRM CN(Cc1ccc(NC(=O)C(=O)N(C)Cc2cccc(C#N)c2)cc1)C(=O)[O-] ZINC000737477486 600365776 /nfs/dbraw/zinc/36/57/76/600365776.db2.gz UQEHMBFCMCFYEL-UHFFFAOYSA-N -1 0 380.404 2.265 20 30 GEEDRM C=CCN(Cc1cccc(C#N)c1)C(=O)C(=O)Nc1ccc(CNC(=O)[O-])cc1 ZINC000736108632 600368430 /nfs/dbraw/zinc/36/84/30/600368430.db2.gz KREXPDRSWDNWFA-UHFFFAOYSA-N -1 0 392.415 2.479 20 30 GEEDRM N#Cc1ccc(NCCNC(=O)Nc2ccc(C(=O)[O-])cc2OC(F)F)nc1 ZINC000739120876 600408836 /nfs/dbraw/zinc/40/88/36/600408836.db2.gz FPWROLIFVULYQU-UHFFFAOYSA-N -1 0 391.334 2.486 20 30 GEEDRM N#C[C@@H]1CN(C(=O)c2ccc(OCC(=O)[O-])cc2)CCN1Cc1ccccc1 ZINC000739069586 600412750 /nfs/dbraw/zinc/41/27/50/600412750.db2.gz SNIRKDIFFPPDQN-GOSISDBHSA-N -1 0 379.416 2.000 20 30 GEEDRM COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCC[C@H]2C(=O)[O-])cc1 ZINC000737918095 600439634 /nfs/dbraw/zinc/43/96/34/600439634.db2.gz RJZPAMMVXUKFMC-SFHVURJKSA-N -1 0 396.447 2.462 20 30 GEEDRM CN(Cc1ccc(C#N)cc1)C(=O)C(=O)Nc1ccc(OCCCC(=O)[O-])cc1 ZINC000737450764 600516717 /nfs/dbraw/zinc/51/67/17/600516717.db2.gz BDJDQGKYIZZYIO-UHFFFAOYSA-N -1 0 395.415 2.399 20 30 GEEDRM CCOC(=O)c1ccc(N2CCN([C@@H](C(=O)[O-])c3ccc(C#N)cc3)CC2)nc1 ZINC000737155370 600563467 /nfs/dbraw/zinc/56/34/67/600563467.db2.gz MLJXSBGYESHSQI-LJQANCHMSA-N -1 0 394.431 2.078 20 30 GEEDRM N#Cc1ccc(N2CCC[C@H]2C(=O)NCc2cccc(OCC(=O)[O-])c2)cc1 ZINC000739123844 600575903 /nfs/dbraw/zinc/57/59/03/600575903.db2.gz WOEANHWOVBAKMS-IBGZPJMESA-N -1 0 379.416 2.307 20 30 GEEDRM N#Cc1ccc([C@H](OC(=O)c2cccc(N3C(=O)CCC3=O)c2)C(=O)[O-])cc1 ZINC000739115243 600603498 /nfs/dbraw/zinc/60/34/98/600603498.db2.gz OVYGYCCFOJBMER-SFHVURJKSA-N -1 0 378.340 2.194 20 30 GEEDRM CC(=O)N1C[C@H](C(=O)O[C@@H](C(=O)[O-])c2ccc(C#N)cc2)Oc2ccccc21 ZINC000736135721 600605427 /nfs/dbraw/zinc/60/54/27/600605427.db2.gz FHJXOEUOPADDKT-QZTJIDSGSA-N -1 0 380.356 2.041 20 30 GEEDRM N#Cc1ccc([C@@H](OC(=O)CN2c3ccccc3OCCC2=O)C(=O)[O-])cc1 ZINC000739109088 600609305 /nfs/dbraw/zinc/60/93/05/600609305.db2.gz JHWYCIQPZIBCSB-LJQANCHMSA-N -1 0 380.356 2.043 20 30 GEEDRM N#Cc1ccc([C@H](OC(=O)C2CCN(C(=O)c3ccoc3)CC2)C(=O)[O-])cc1 ZINC000739107942 600610013 /nfs/dbraw/zinc/61/00/13/600610013.db2.gz DCRQWFQPSLMJPF-KRWDZBQOSA-N -1 0 382.372 2.373 20 30 GEEDRM Cc1ccccc1[C@H](CC(=O)O[C@H](C(=O)[O-])c1ccc(C#N)cc1)NC(N)=O ZINC000738757482 600610894 /nfs/dbraw/zinc/61/08/94/600610894.db2.gz AHUPEDKWKDKFKR-WMZOPIPTSA-N -1 0 381.388 2.335 20 30 GEEDRM C=CC[C@@H](NC(=O)c1ccc(-n2[nH]c(CC(=O)[O-])cc2=O)cc1)c1ccncc1 ZINC000736096562 600621320 /nfs/dbraw/zinc/62/13/20/600621320.db2.gz PQLJQBZRWZSPGG-GOSISDBHSA-N -1 0 392.415 2.235 20 30 GEEDRM Cc1c(C(=O)C=Cc2cc([O-])ccc2[N+](=O)[O-])c(-c2nn[nH]n2)c2n1CCC2 ZINC000822016037 607460098 /nfs/dbraw/zinc/46/00/98/607460098.db2.gz UHLVEITVYRTIGY-DAXSKMNVSA-N -1 0 380.364 2.433 20 30 GEEDRM C=CC[C@H](NS(=O)(=O)c1cc(C(=O)[O-])cc(C(=O)OC)c1)c1ccncc1 ZINC000736095927 600638029 /nfs/dbraw/zinc/63/80/29/600638029.db2.gz DAWPIPLKNWTSIB-INIZCTEOSA-N -1 0 390.417 2.162 20 30 GEEDRM C#CCOc1ccc(C(=O)O[C@@H](C(=O)N2CCC(C(=O)[O-])CC2)C(C)C)cc1 ZINC000825631821 600691714 /nfs/dbraw/zinc/69/17/14/600691714.db2.gz NGSGDHWUYULKSY-GOSISDBHSA-N -1 0 387.432 2.203 20 30 GEEDRM C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000321353895 600692979 /nfs/dbraw/zinc/69/29/79/600692979.db2.gz YNHICVVSNHJXJE-UHFFFAOYSA-N -1 0 375.859 2.060 20 30 GEEDRM N#Cc1ccc([C@@H]2NC(=O)N(CC3CC3)C(C(=O)[O-])=C2C(=O)c2ccncc2)o1 ZINC000833073322 600784413 /nfs/dbraw/zinc/78/44/13/600784413.db2.gz ZECSQFZQXLTDGG-INIZCTEOSA-N -1 0 392.371 2.244 20 30 GEEDRM N#Cc1cc(C#N)c(S[C@H]2CCN(c3sccc3C(=O)[O-])C2=O)nc1N ZINC000833067411 600806273 /nfs/dbraw/zinc/80/62/73/600806273.db2.gz CSLIOVFAORQTIP-NSHDSACASA-N -1 0 385.430 2.064 20 30 GEEDRM N#Cc1ccc([C@H](OC(=O)[C@@H]2CN(Cc3ccccc3)CCO2)C(=O)[O-])cc1 ZINC000739109052 600807484 /nfs/dbraw/zinc/80/74/84/600807484.db2.gz IMKVDYSLHOIGSG-OALUTQOASA-N -1 0 380.400 2.128 20 30 GEEDRM COCCN(C(=O)Cc1[nH]c(C(C)=O)c(C)c1C(=O)[O-])c1ccc(C#N)cc1 ZINC000737764973 600940327 /nfs/dbraw/zinc/94/03/27/600940327.db2.gz MPVFRPQSUVKXEI-UHFFFAOYSA-N -1 0 383.404 2.318 20 30 GEEDRM COCCN(CCC#N)CC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@@H](C)C2 ZINC000831724969 601017522 /nfs/dbraw/zinc/01/75/22/601017522.db2.gz IVBOPBZHDCNXED-GFCCVEGCSA-N -1 0 379.482 2.372 20 30 GEEDRM N#Cc1cccc(-c2nnc(COC(=O)c3ccc(OCC(=O)[O-])cc3)o2)c1 ZINC000833073487 601116267 /nfs/dbraw/zinc/11/62/67/601116267.db2.gz CHTRAGOEIUDQPF-UHFFFAOYSA-N -1 0 379.328 2.429 20 30 GEEDRM C=CCN(C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000825676052 601150563 /nfs/dbraw/zinc/15/05/63/601150563.db2.gz QBEUHWXCHQPUMW-ZIAGYGMSSA-N -1 0 380.466 2.323 20 30 GEEDRM N#CCc1ccc(OCc2ccccc2NC(=O)Cn2cc(C(=O)[O-])nn2)cc1 ZINC000833069437 601197685 /nfs/dbraw/zinc/19/76/85/601197685.db2.gz YMUGDJQLLRFOIX-UHFFFAOYSA-N -1 0 391.387 2.260 20 30 GEEDRM CCOC(=O)c1ccc(NC(=O)[C@H](C#N)C(=O)[C@@H]2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000829881271 601236131 /nfs/dbraw/zinc/23/61/31/601236131.db2.gz DFTDRYSKNLVGAT-IIAWOOMASA-N -1 0 386.404 2.402 20 30 GEEDRM COc1cc(C(=O)[O-])cc(N[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)c1OC ZINC000831913076 601266342 /nfs/dbraw/zinc/26/63/42/601266342.db2.gz JZHNKCQHQJZFDN-OAHLLOKOSA-N -1 0 381.388 2.491 20 30 GEEDRM COc1ccccc1C(=O)N1CCN([C@@H](C(=O)[O-])c2cccc(C#N)c2)CC1 ZINC000832589371 601311794 /nfs/dbraw/zinc/31/17/94/601311794.db2.gz MPAZWZHNRHWYGD-LJQANCHMSA-N -1 0 379.416 2.151 20 30 GEEDRM COc1cccc(CC(=O)N2CCN([C@@H](C(=O)[O-])c3cccc(C#N)c3)CC2)c1 ZINC000832546080 601312706 /nfs/dbraw/zinc/31/27/06/601312706.db2.gz SOUVTQFYGNCPIJ-OAQYLSRUSA-N -1 0 393.443 2.079 20 30 GEEDRM N#Cc1cccc([C@@H](OC(=O)C2=NN(c3ccccc3)C(=O)CC2)C(=O)[O-])c1 ZINC000833076830 601343728 /nfs/dbraw/zinc/34/37/28/601343728.db2.gz ZWOGGBVUNLXQKR-GOSISDBHSA-N -1 0 377.356 2.410 20 30 GEEDRM COc1ccccc1N1C[C@@H](C(=O)O[C@@H](C(=O)[O-])c2cccc(C#N)c2)CC1=O ZINC000832618407 601344855 /nfs/dbraw/zinc/34/48/55/601344855.db2.gz WIVZDIBGYSKZAK-HNAYVOBHSA-N -1 0 394.383 2.289 20 30 GEEDRM C[C@H]1Oc2ccccc2N(CCC(=O)O[C@@H](C(=O)[O-])c2cccc(C#N)c2)C1=O ZINC000828521242 601345536 /nfs/dbraw/zinc/34/55/36/601345536.db2.gz JGGQXVMVGNJUHW-BFUOFWGJSA-N -1 0 394.383 2.431 20 30 GEEDRM CCOc1ccc(C(=O)NCC(=O)O[C@H](C(=O)[O-])c2cccc(C#N)c2)cc1 ZINC000830063876 601347312 /nfs/dbraw/zinc/34/73/12/601347312.db2.gz LLLYRHBHEUSOGM-SFHVURJKSA-N -1 0 382.372 2.056 20 30 GEEDRM N#Cc1cccc([C@H](OC(=O)c2ccc(=O)n(Cc3ccccc3)n2)C(=O)[O-])c1 ZINC000833077586 601347317 /nfs/dbraw/zinc/34/73/17/601347317.db2.gz XBOGHMNZAMEXCF-IBGZPJMESA-N -1 0 389.367 2.146 20 30 GEEDRM Cc1cccc([C@@H](CC(=O)O[C@@H](C(=O)[O-])c2cccc(C#N)c2)NC(N)=O)c1 ZINC000832966727 601348390 /nfs/dbraw/zinc/34/83/90/601348390.db2.gz XGUBSPNZTFSTEV-SJLPKXTDSA-N -1 0 381.388 2.335 20 30 GEEDRM N#Cc1cccc([C@@H](OC(=O)Cn2ncc3ccc([N+](=O)[O-])cc32)C(=O)[O-])c1 ZINC000833077547 601349622 /nfs/dbraw/zinc/34/96/22/601349622.db2.gz VWQSVHLHAVQEPM-QGZVFWFLSA-N -1 0 380.316 2.185 20 30 GEEDRM C[C@@H](C(=O)O[C@H](C(=O)[O-])c1cccc(C#N)c1)S(=O)(=O)c1ccc(F)cc1 ZINC000826061309 601350091 /nfs/dbraw/zinc/35/00/91/601350091.db2.gz JYAYFAHBBHNUIP-ZBEGNZNMSA-N -1 0 391.376 2.229 20 30 GEEDRM N#Cc1ccc(OCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1F ZINC000833071311 601407772 /nfs/dbraw/zinc/40/77/72/601407772.db2.gz HYSUTNNRSIWRBT-GOSISDBHSA-N -1 0 381.363 2.370 20 30 GEEDRM COc1cc(OC)cc(N2CC[C@H](N[C@H](C(=O)[O-])c3ccc(C#N)cc3)C2=O)c1 ZINC000832088302 601433761 /nfs/dbraw/zinc/43/37/61/601433761.db2.gz LZBFLLZBFBJZBU-OALUTQOASA-N -1 0 395.415 2.096 20 30 GEEDRM O=C([O-])CC1(CS(=O)(=O)NCC#Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000833202668 601521305 /nfs/dbraw/zinc/52/13/05/601521305.db2.gz MQVGNKIEZFNPTO-UHFFFAOYSA-N -1 0 375.368 2.231 20 30 GEEDRM N#Cc1c(NC(=O)CCN2CCO[C@@H](CC(=O)[O-])C2)sc2c1CCCC2 ZINC000833068470 601572480 /nfs/dbraw/zinc/57/24/80/601572480.db2.gz YFOQLVULVMZLSD-LBPRGKRZSA-N -1 0 377.466 2.003 20 30 GEEDRM C[C@@H](CCCO)NC(=O)C(=O)Nc1cccc(C#Cc2cccc(C(=O)[O-])c2)c1 ZINC000827411884 601601618 /nfs/dbraw/zinc/60/16/18/601601618.db2.gz AZUKVBLFBOJGSO-HNNXBMFYSA-N -1 0 394.427 2.000 20 30 GEEDRM C[C@@H](CC(=O)[O-])SCC(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1 ZINC000827384998 601602695 /nfs/dbraw/zinc/60/26/95/601602695.db2.gz CKBFJZKUXKSDTF-XJKSGUPXSA-N -1 0 379.457 2.131 20 30 GEEDRM COc1ccc([C@H](C#N)N2CCN(C(=O)CS[C@H](C)CC(=O)[O-])CC2)cc1 ZINC000832212989 601602839 /nfs/dbraw/zinc/60/28/39/601602839.db2.gz MCRBOTQIPXRNRS-PBHICJAKSA-N -1 0 391.493 2.000 20 30 GEEDRM Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCC(CCC(=O)[O-])CC1 ZINC000833005541 601817342 /nfs/dbraw/zinc/81/73/42/601817342.db2.gz ZDOXJDDDYLKOQN-UHFFFAOYSA-N -1 0 383.452 2.254 20 30 GEEDRM CC(C)(C)c1nc(-c2nnn[n-]2)c(N=NC(CO)c2ccc(F)cc2F)o1 ZINC000824135999 607530091 /nfs/dbraw/zinc/53/00/91/607530091.db2.gz LMPGJGKSIUSLSU-UHFFFAOYSA-N -1 0 377.355 2.239 20 30 GEEDRM Cc1ccc(N(CCC#N)C(=O)CN2CCSC[C@@H]2CC(=O)[O-])cc1C ZINC000832934631 601894750 /nfs/dbraw/zinc/89/47/50/601894750.db2.gz GXUVFCTVSNLHJR-KRWDZBQOSA-N -1 0 375.494 2.442 20 30 GEEDRM COc1ccccc1N(CCC#N)C(=O)[C@H](C)N1CCC[C@@H](N(C)C(=O)[O-])C1 ZINC000739979022 601971332 /nfs/dbraw/zinc/97/13/32/601971332.db2.gz ZKNSLZSMJMQIDD-JKSUJKDBSA-N -1 0 388.468 2.405 20 30 GEEDRM CC[C@@H](C)[C@H](NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1C#N)C(=O)[O-] ZINC000828729872 602015476 /nfs/dbraw/zinc/01/54/76/602015476.db2.gz SARVNLSSXNWHMF-OTYXRUKQSA-N -1 0 386.326 2.349 20 30 GEEDRM C=CCN1C(=O)c2ccc(C(=O)N3CCCC[C@@H]3[C@@H](C)NC(=O)[O-])cc2C1=O ZINC000738492173 602018502 /nfs/dbraw/zinc/01/85/02/602018502.db2.gz OOOBYMXZOHRDKL-MLGOLLRUSA-N -1 0 385.420 2.119 20 30 GEEDRM C[C@@]1(C(=O)[O-])CCN(C(=O)C(=O)Nc2ccccc2Oc2ncccc2C#N)C1 ZINC000422692491 602048575 /nfs/dbraw/zinc/04/85/75/602048575.db2.gz TYYURGUIGKLDOR-HXUWFJFHSA-N -1 0 394.387 2.007 20 30 GEEDRM C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCCCCC[C@@H]2C(=O)[O-])cc1 ZINC000262179885 602054367 /nfs/dbraw/zinc/05/43/67/602054367.db2.gz XMPQUYZIYRFXDR-IRXDYDNUSA-N -1 0 394.493 2.304 20 30 GEEDRM Cc1cc([C@H]2NC(=S)NC(C(=O)[O-])=C2C(=O)c2cccnc2)cnc1Cl ZINC000832880238 602110862 /nfs/dbraw/zinc/11/08/62/602110862.db2.gz AFONIZOGOCIWCT-GFCCVEGCSA-N -1 0 388.836 2.179 20 30 GEEDRM N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1cc(C(=O)[O-])c(F)cc1F ZINC000833068417 602112142 /nfs/dbraw/zinc/11/21/42/602112142.db2.gz WPFGGFWDALJJQH-UHFFFAOYSA-N -1 0 383.288 2.244 20 30 GEEDRM N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCCc2cc(C(=O)[O-])ccc21 ZINC000366178129 602112786 /nfs/dbraw/zinc/11/27/86/602112786.db2.gz JDPOUOLXQKFASD-UHFFFAOYSA-N -1 0 387.373 2.306 20 30 GEEDRM N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1C[C@H](CC(=O)[O-])c2ccccc21 ZINC000760355199 602113836 /nfs/dbraw/zinc/11/38/36/602113836.db2.gz JAYHLMILEXVXHL-NSHDSACASA-N -1 0 387.373 2.234 20 30 GEEDRM O=C([O-])NC[C@H]1CCN(C(=O)C(=O)Nc2cccc(C#Cc3cccs3)c2)C1 ZINC000740632308 602207379 /nfs/dbraw/zinc/20/73/79/602207379.db2.gz MDDNPLSWXYHLDD-OAHLLOKOSA-N -1 0 397.456 2.203 20 30 GEEDRM N#CCN1CCC(NC(=O)Nc2ccc(OCC(=O)[O-])c3ccccc23)CC1 ZINC000833067278 602229735 /nfs/dbraw/zinc/22/97/35/602229735.db2.gz TZVSIRLNRYBJLD-UHFFFAOYSA-N -1 0 382.420 2.413 20 30 GEEDRM CC(C)c1ncc([C@H]2NC(=S)NC(C(=O)[O-])=C2C(=O)c2ccncc2)s1 ZINC000827158577 602232222 /nfs/dbraw/zinc/23/22/22/602232222.db2.gz NIDGQFNQMMLHOG-GFCCVEGCSA-N -1 0 388.474 2.402 20 30 GEEDRM C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(O[C@H](C)C(=O)[O-])cc1 ZINC000795179542 602232268 /nfs/dbraw/zinc/23/22/68/602232268.db2.gz CFCSLNGGKZWUIZ-IAQYHMDHSA-N -1 0 376.434 2.061 20 30 GEEDRM CN(Cc1ccc(C#N)cc1)C(=O)C(=O)Nc1ccc2c(c1)CCN2C(=O)[O-] ZINC000739706392 602286683 /nfs/dbraw/zinc/28/66/83/602286683.db2.gz XFEZSMHSSXAIKJ-UHFFFAOYSA-N -1 0 378.388 2.196 20 30 GEEDRM N#Cc1cc(NC(=O)C(=O)N2CCC([C@@H]3CCCN3C(=O)[O-])CC2)ccc1F ZINC000740311681 602292104 /nfs/dbraw/zinc/29/21/04/602292104.db2.gz SUWAVXMNFBYYED-INIZCTEOSA-N -1 0 388.399 2.017 20 30 GEEDRM N#Cc1cc(NC(=O)C(=O)N2CCC([C@H]3CCCN3C(=O)[O-])CC2)ccc1F ZINC000740311688 602292190 /nfs/dbraw/zinc/29/21/90/602292190.db2.gz SUWAVXMNFBYYED-MRXNPFEDSA-N -1 0 388.399 2.017 20 30 GEEDRM COC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)Oc2cc(Cl)ccc2C#N)c1 ZINC000831243263 602328252 /nfs/dbraw/zinc/32/82/52/602328252.db2.gz YVYUPDXLGHIXPT-UHFFFAOYSA-N -1 0 395.776 2.464 20 30 GEEDRM N#C[C@H](c1ccccc1)N1CCN(C(=O)[C@H](NC(=O)[O-])c2ccccc2)CC1 ZINC000740304762 602356282 /nfs/dbraw/zinc/35/62/82/602356282.db2.gz YSOAJUIIXRALMT-RTBURBONSA-N -1 0 378.432 2.404 20 30 GEEDRM COc1cccc(/C=N\Cc2ccc(CS(=O)(=O)CC(=O)[O-])cc2)c1O ZINC000832545969 602390017 /nfs/dbraw/zinc/39/00/17/602390017.db2.gz QVBGKXZCKZDXGU-GRSHGNNSSA-N -1 0 377.418 2.019 20 30 GEEDRM C[C@H](C#N)CSc1ccccc1NC(=O)C(=O)N1CCN(C(=O)[O-])C[C@H]1C ZINC000738599831 602403723 /nfs/dbraw/zinc/40/37/23/602403723.db2.gz GSKUEZMGFYIAEC-CHWSQXEVSA-N -1 0 390.465 2.088 20 30 GEEDRM N#Cc1cccc(NC(=O)C2CCN(C(=O)[C@@H]3CCCCN3C(=O)[O-])CC2)c1 ZINC000740322345 602509513 /nfs/dbraw/zinc/50/95/13/602509513.db2.gz AIPVAMOGHUVZTQ-KRWDZBQOSA-N -1 0 384.436 2.268 20 30 GEEDRM N#CCSc1ccccc1NC(=O)COC(=O)[C@H]1CCCCN1C(=O)[O-] ZINC000740309769 602554754 /nfs/dbraw/zinc/55/47/54/602554754.db2.gz AUDAPPONQUTRKT-CYBMUJFWSA-N -1 0 377.422 2.316 20 30 GEEDRM C=CCN(c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nnn[n-]1 ZINC000823919276 607574922 /nfs/dbraw/zinc/57/49/22/607574922.db2.gz BGXLEBJKLSMJPU-UHFFFAOYSA-N -1 0 386.393 2.156 20 30 GEEDRM CC(C)(C)n1cc(C#N)cc1NC(=O)c1cn(C2CCN(C(=O)[O-])CC2)nn1 ZINC000738727733 602623848 /nfs/dbraw/zinc/62/38/48/602623848.db2.gz YWVFSXRDILYIFW-UHFFFAOYSA-N -1 0 385.428 2.273 20 30 GEEDRM C[C@H](NC(=O)C(=O)Nc1ccc2c(c1)CN(C(=O)[O-])CC2)c1ccc(C#N)cc1 ZINC000738947498 602640948 /nfs/dbraw/zinc/64/09/48/602640948.db2.gz DVGAIZPRSUKXFH-ZDUSSCGKSA-N -1 0 392.415 2.410 20 30 GEEDRM N#Cc1cccc(CS(=O)(=O)N2CCC[C@H]([C@H]3CCCN3C(=O)[O-])C2)c1 ZINC000740320080 602650040 /nfs/dbraw/zinc/65/00/40/602650040.db2.gz FVSJUNYKQTYXGH-DLBZAZTESA-N -1 0 377.466 2.242 20 30 GEEDRM N#Cc1ccsc1NC(=O)COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[O-] ZINC000740322138 602655979 /nfs/dbraw/zinc/65/59/79/602655979.db2.gz PVSXRSKYOCWBHI-DRZSPHRISA-N -1 0 377.422 2.413 20 30 GEEDRM C=C(Br)CNC(=O)C(=O)Nc1ccc2c(c1)CCCN2C(=O)[O-] ZINC000738470731 602660437 /nfs/dbraw/zinc/66/04/37/602660437.db2.gz MLIPVCLEQJIZTR-UHFFFAOYSA-N -1 0 382.214 2.081 20 30 GEEDRM N#Cc1ccccc1CSCCNC(=O)c1csc(CNC(=O)[O-])n1 ZINC000740323635 602695748 /nfs/dbraw/zinc/69/57/48/602695748.db2.gz OYJZSXBWWKWATJ-UHFFFAOYSA-N -1 0 376.463 2.446 20 30 GEEDRM Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H]1CCCC[C@@H]1CNC(=O)[O-] ZINC000740251465 602787248 /nfs/dbraw/zinc/78/72/48/602787248.db2.gz HGTFACGOKQIPEK-NVXWUHKLSA-N -1 0 375.473 2.289 20 30 GEEDRM CCOc1ccc(N(CCC#N)C(=O)CN2C[C@@H](C)N(C(=O)[O-])[C@H](C)C2)cc1 ZINC000739506653 602829827 /nfs/dbraw/zinc/82/98/27/602829827.db2.gz NAXVUJYNYXPJCT-HZPDHXFCSA-N -1 0 388.468 2.405 20 30 GEEDRM Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)[C@@H]1COCCN1C(=O)[O-] ZINC000740091571 602845351 /nfs/dbraw/zinc/84/53/51/602845351.db2.gz QVDFPXFFTMJEMG-INIZCTEOSA-N -1 0 382.376 2.371 20 30 GEEDRM C[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)C[C@H](C)N1C(=O)[O-] ZINC000739197856 602873083 /nfs/dbraw/zinc/87/30/83/602873083.db2.gz YRWBBVNBUMPBLK-UWVGGRQHSA-N -1 0 391.371 2.338 20 30 GEEDRM N#Cc1cccc(COc2ccc(NC(=O)[C@H]3COCCN3C(=O)[O-])cc2)c1 ZINC000740320102 602885823 /nfs/dbraw/zinc/88/58/23/602885823.db2.gz GTSBDMUKJXXYQV-GOSISDBHSA-N 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Cc1ccc(OC(F)F)c([C@@H]2NC(=S)NC(C(=O)[O-])=C2C(=O)C2CC2)c1 ZINC000832951196 601815561 /nfs/dbraw/zinc/81/55/61/601815561.db2.gz RMZRYPVSSIKBQH-LBPRGKRZSA-N -1 0 382.388 2.433 20 30 GEEDRM C[C@H](C(=O)N(CCC#N)c1ccc(F)cc1)N1CCSC[C@@H]1CC(=O)[O-] ZINC000825977267 601924914 /nfs/dbraw/zinc/92/49/14/601924914.db2.gz BTQCWUMRYDGHFX-CJNGLKHVSA-N -1 0 379.457 2.353 20 30 GEEDRM CC(C)[C@H](NC(=O)[O-])C(=O)N1CCN(c2c(C#N)cnc3ccccc32)CC1 ZINC000736365006 601944505 /nfs/dbraw/zinc/94/45/05/601944505.db2.gz PACPTGSPQSPPPF-KRWDZBQOSA-N -1 0 381.436 2.047 20 30 GEEDRM C[C@@H](OC(=O)c1ccc(C(F)(F)F)cc1C#N)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000827851135 602014539 /nfs/dbraw/zinc/01/45/39/602014539.db2.gz AFRJSVAGZLVDEN-SNVBAGLBSA-N -1 0 398.337 2.446 20 30 GEEDRM N#Cc1ccc(N2CCC(NC(=O)[C@@H](NC(=O)[O-])c3ccccc3)CC2)nc1 ZINC000740316295 602039437 /nfs/dbraw/zinc/03/94/37/602039437.db2.gz UVCJAMITEBYSKI-SFHVURJKSA-N -1 0 379.420 2.047 20 30 GEEDRM C[C@@]1(C(=O)[O-])CCN(C(=O)C(=O)Nc2ccc(Oc3ccc(C#N)cc3)nc2)C1 ZINC000817887089 602048766 /nfs/dbraw/zinc/04/87/66/602048766.db2.gz MVBXWJVSYJSMCY-HXUWFJFHSA-N -1 0 394.387 2.007 20 30 GEEDRM C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCCCC[C@H]2C(=O)[O-])cc1 ZINC000262179884 602054772 /nfs/dbraw/zinc/05/47/72/602054772.db2.gz XMPQUYZIYRFXDR-IAGOWNOFSA-N -1 0 394.493 2.304 20 30 GEEDRM C[C@H](Oc1ccc(C=NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1)C(=O)[O-] ZINC000794880203 602069841 /nfs/dbraw/zinc/06/98/41/602069841.db2.gz QGNWKXPQJROCJJ-RBZFPXEDSA-N -1 0 381.388 2.340 20 30 GEEDRM C=C(C)COc1cccc(NC(=O)C(=O)N[C@H](C)[C@H]2CCCN(C(=O)[O-])C2)c1 ZINC000738485513 602092797 /nfs/dbraw/zinc/09/27/97/602092797.db2.gz JJPJITOBDCSMER-CABCVRRESA-N -1 0 389.452 2.475 20 30 GEEDRM COc1cc([C@@H](C#N)NC(=O)CC2CCN(C(=O)[O-])CC2)cc(OC)c1OC ZINC000739852658 602098406 /nfs/dbraw/zinc/09/84/06/602098406.db2.gz QVTFSPQUFJACMK-CQSZACIVSA-N -1 0 391.424 2.173 20 30 GEEDRM C=CCn1c(-c2cccc(OC)c2)nn(CN2CCO[C@@H](C(=O)[O-])C2)c1=S ZINC000817685775 602191990 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602611775 /nfs/dbraw/zinc/61/17/75/602611775.db2.gz HARKVEBPAIHAOA-CQSZACIVSA-N -1 0 376.482 2.433 20 30 GEEDRM N#Cc1cccc(CS(=O)(=O)N2CCCC[C@H]2[C@@H]2CCCN2C(=O)[O-])c1 ZINC000740320659 602650061 /nfs/dbraw/zinc/65/00/61/602650061.db2.gz VIYFGEYQJXGNFC-IRXDYDNUSA-N -1 0 377.466 2.385 20 30 GEEDRM CN(C[C@H]1CCN(C(=O)C(=O)Nc2ccccc2SCCC#N)C1)C(=O)[O-] ZINC000739640097 602657637 /nfs/dbraw/zinc/65/76/37/602657637.db2.gz DVRXVWBFFDJKJV-CYBMUJFWSA-N -1 0 390.465 2.089 20 30 GEEDRM N#CCCSc1ccccc1NC(=O)C(=O)NC[C@H]1CCCCN1C(=O)[O-] ZINC000740308807 602658077 /nfs/dbraw/zinc/65/80/77/602658077.db2.gz PWMHJVRQVDVBKS-CYBMUJFWSA-N -1 0 390.465 2.280 20 30 GEEDRM C[C@H](C#N)CSc1ccccc1NC(=O)C(=O)NC[C@@H]1CCCN1C(=O)[O-] ZINC000738599431 602658149 /nfs/dbraw/zinc/65/81/49/602658149.db2.gz FGYQBFHUNKOFFC-OLZOCXBDSA-N -1 0 390.465 2.135 20 30 GEEDRM C[C@@H](C#N)CSc1ccccc1NC(=O)C(=O)NC[C@@H]1CCCN1C(=O)[O-] ZINC000738599682 602658328 /nfs/dbraw/zinc/65/83/28/602658328.db2.gz FGYQBFHUNKOFFC-STQMWFEESA-N -1 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ZINC000738488841 602765685 /nfs/dbraw/zinc/76/56/85/602765685.db2.gz NSGNHUXYUZGKDG-INIZCTEOSA-N -1 0 384.440 2.344 20 30 GEEDRM C=CCN1C(=O)c2ccc(C(=O)N[C@@H]3CCCC[C@@H]3CNC(=O)[O-])cc2C1=O ZINC000738491353 602794333 /nfs/dbraw/zinc/79/43/33/602794333.db2.gz IIJKQUYPBGNFEV-CZUORRHYSA-N -1 0 385.420 2.025 20 30 GEEDRM C[C@H]1CN(C(=O)NCCSCc2ccccc2C#N)CC[C@H]1NC(=O)[O-] ZINC000739136335 602815991 /nfs/dbraw/zinc/81/59/91/602815991.db2.gz DPQONFXBMJPQQN-XJKSGUPXSA-N -1 0 376.482 2.479 20 30 GEEDRM N#Cc1ccc(N2CCC(NC(=O)[C@@H](CNC(=O)[O-])c3ccccc3)CC2)nc1 ZINC000831132290 602832018 /nfs/dbraw/zinc/83/20/18/602832018.db2.gz SVAWHJBUEFBIQS-SFHVURJKSA-N -1 0 393.447 2.090 20 30 GEEDRM N#Cc1cccc(COc2cccc(NC(=O)[C@H]3COCCN3C(=O)[O-])c2)c1 ZINC000740320362 602847726 /nfs/dbraw/zinc/84/77/26/602847726.db2.gz NHNDHLKCDWKUKY-GOSISDBHSA-N -1 0 381.388 2.455 20 30 GEEDRM N#Cc1ccc(N2CC[C@H](OC(=O)c3ccc(NC(=O)[O-])cc3O)C2=O)cc1 ZINC000740316538 602883834 /nfs/dbraw/zinc/88/38/34/602883834.db2.gz 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/nfs/dbraw/zinc/60/61/68/602606168.db2.gz IWPDEXKLFRGJLK-OAHLLOKOSA-N -1 0 377.441 2.374 20 30 GEEDRM C#CCOc1cccc(NC(=O)C(=O)N2CCC([C@H]3CCCN3C(=O)[O-])CC2)c1 ZINC000738468083 602657372 /nfs/dbraw/zinc/65/73/72/602657372.db2.gz UTJLQWRMVGAHET-GOSISDBHSA-N -1 0 399.447 2.018 20 30 GEEDRM C[C@@H](CCNC(=O)C(=O)Nc1ccc(Oc2cccc(C#N)c2)cc1)NC(=O)[O-] ZINC000738896356 602691386 /nfs/dbraw/zinc/69/13/86/602691386.db2.gz NJYHYMIKACSKQT-ZDUSSCGKSA-N -1 0 396.403 2.451 20 30 GEEDRM N#Cc1ccc(OC2CCN(C(=O)c3csc(CNC(=O)[O-])n3)CC2)cc1 ZINC000740318895 602704232 /nfs/dbraw/zinc/70/42/32/602704232.db2.gz HLVJOVMYUQEICG-UHFFFAOYSA-N -1 0 386.433 2.466 20 30 GEEDRM C=C(C)CN(CC)C(=O)COC(=O)c1cccn1C1CCN(C(=O)[O-])CC1 ZINC000738471587 602711035 /nfs/dbraw/zinc/71/10/35/602711035.db2.gz UWKNIOVLUBQYAJ-UHFFFAOYSA-N -1 0 377.441 2.384 20 30 GEEDRM C[C@H](C(=O)Nc1sc2c(c1C#N)CCC2)N1CC[C@H](NC(=O)[O-])[C@H](C)C1 ZINC000739178448 602768044 /nfs/dbraw/zinc/76/80/44/602768044.db2.gz QNWJXEGPBQAVRR-GYSYKLTISA-N -1 0 376.482 2.413 20 30 GEEDRM N#Cc1cccc(NC(=O)C2CCN(C(=O)CN(CC3CC3)C(=O)[O-])CC2)c1 ZINC000831153003 602785526 /nfs/dbraw/zinc/78/55/26/602785526.db2.gz UWFZOQMJDQAMDY-UHFFFAOYSA-N -1 0 384.436 2.125 20 30 GEEDRM COc1ccccc1[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1C)NC(=O)[O-] ZINC000739960801 602801583 /nfs/dbraw/zinc/80/15/83/602801583.db2.gz FZIJWLICLOUDFB-OAHLLOKOSA-N -1 0 389.433 2.163 20 30 GEEDRM C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)CC[C@@H]1NC(=O)[O-] ZINC000739189618 602804282 /nfs/dbraw/zinc/80/42/82/602804282.db2.gz HWRAWCBMRYBJAD-SKDRFNHKSA-N -1 0 391.371 2.244 20 30 GEEDRM CCN(CC(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2)C(=O)[O-] ZINC000739406663 602818207 /nfs/dbraw/zinc/81/82/07/602818207.db2.gz SAPSGCCWENTGRI-UHFFFAOYSA-N -1 0 379.438 2.370 20 30 GEEDRM CCOc1ccc(N(CCC#N)C(=O)CN2C[C@H](C)N(C(=O)[O-])[C@@H](C)C2)cc1 ZINC000739506649 602829784 /nfs/dbraw/zinc/82/97/84/602829784.db2.gz NAXVUJYNYXPJCT-HOTGVXAUSA-N -1 0 388.468 2.405 20 30 GEEDRM C=CCNC(=O)Nc1ccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)[O-])cc1 ZINC000738495946 602835157 /nfs/dbraw/zinc/83/51/57/602835157.db2.gz RAGBPPSLLVZGFC-OAHLLOKOSA-N -1 0 376.413 2.092 20 30 GEEDRM CN(C[C@@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1)C(=O)[O-] ZINC000739663705 602880161 /nfs/dbraw/zinc/88/01/61/602880161.db2.gz IDEBVDFJTCWBJP-JTQLQIEISA-N -1 0 391.371 2.197 20 30 GEEDRM CC(C)(CCC(=O)[C@@H](C#N)c1nc(N)nc(Nc2ccccc2)n1)NC(=O)[O-] ZINC000738740613 602926035 /nfs/dbraw/zinc/92/60/35/602926035.db2.gz UZFRPWFSMBIBJX-GFCCVEGCSA-N -1 0 383.412 2.200 20 30 GEEDRM N#Cc1cnc2ccccc2c1N1CCN(C(=O)[C@H]2CCC[C@H]2NC(=O)[O-])CC1 ZINC000740322651 602977421 /nfs/dbraw/zinc/97/74/21/602977421.db2.gz YAIGGNBLEVVHPO-FUHWJXTLSA-N -1 0 393.447 2.191 20 30 GEEDRM N#Cc1cnc2ccccc2c1N1CCN(C(=O)[C@H]2CCC[C@@H]2NC(=O)[O-])CC1 ZINC000740322653 602977502 /nfs/dbraw/zinc/97/75/02/602977502.db2.gz YAIGGNBLEVVHPO-WMZOPIPTSA-N -1 0 393.447 2.191 20 30 GEEDRM N#C[C@@H](c1ccccc1)c1ccc(NC(=O)CN2CCN(C(=O)[O-])CC2=O)cc1 ZINC000740311065 602991623 /nfs/dbraw/zinc/99/16/23/602991623.db2.gz XVFWITGZUYHXQP-SFHVURJKSA-N -1 0 392.415 2.103 20 30 GEEDRM N#C[C@H](c1ccccc1)c1ccc(NC(=O)CN2CCN(C(=O)[O-])CC2=O)cc1 ZINC000740311064 602991849 /nfs/dbraw/zinc/99/18/49/602991849.db2.gz XVFWITGZUYHXQP-GOSISDBHSA-N -1 0 392.415 2.103 20 30 GEEDRM N#Cc1ccc(NC(=O)C(=O)N[C@H]2CCCC[C@H]2CNC(=O)[O-])cc1Cl ZINC000740316632 602992840 /nfs/dbraw/zinc/99/28/40/602992840.db2.gz NAWLGKAEWSKKKN-FZMZJTMJSA-N -1 0 378.816 2.093 20 30 GEEDRM N#Cc1ccc(S(=O)(=O)N2CCC([C@@H]3CCCN3C(=O)[O-])CC2)c(F)c1 ZINC000740321244 603085022 /nfs/dbraw/zinc/08/50/22/603085022.db2.gz CKRIXYKVRVYGNY-HNNXBMFYSA-N -1 0 381.429 2.240 20 30 GEEDRM CC(C)N(CCCNC(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1)C(=O)[O-] ZINC000738845178 603166381 /nfs/dbraw/zinc/16/63/81/603166381.db2.gz BCHAALAFKZZWJG-SFHVURJKSA-N -1 0 387.484 2.184 20 30 GEEDRM Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H]([C@H]2CCCN2C(=O)[O-])C1 ZINC000740105701 603237868 /nfs/dbraw/zinc/23/78/68/603237868.db2.gz MCUPYZARSLGCTR-HZPDHXFCSA-N -1 0 377.466 2.410 20 30 GEEDRM Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@H]([C@@H]2CCCN2C(=O)[O-])C1 ZINC000740105698 603237910 /nfs/dbraw/zinc/23/79/10/603237910.db2.gz MCUPYZARSLGCTR-HOTGVXAUSA-N -1 0 377.466 2.410 20 30 GEEDRM C[C@@H](C(=O)N1CCN(c2ncccc2C#N)CC1)[C@@H](NC(=O)[O-])c1ccccc1 ZINC000823676969 603264264 /nfs/dbraw/zinc/26/42/64/603264264.db2.gz HXYILOFZLOSOHC-CRAIPNDOSA-N -1 0 393.447 2.247 20 30 GEEDRM N#Cc1ccnc(N2CCN(C(=O)Nc3cccc(CNC(=O)[O-])c3)CC2)c1 ZINC000740322104 603327082 /nfs/dbraw/zinc/32/70/82/603327082.db2.gz OCMGCWIURCDYMF-UHFFFAOYSA-N -1 0 380.408 2.075 20 30 GEEDRM CN(CC(C)(C)CNC(=O)[O-])S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N ZINC000828154761 603452792 /nfs/dbraw/zinc/45/27/92/603452792.db2.gz PDPICEJEBROQGL-UHFFFAOYSA-N -1 0 393.387 2.491 20 30 GEEDRM N#Cc1c(F)cccc1S(=O)(=O)N1CCC(N(CC2CC2)C(=O)[O-])CC1 ZINC000831114056 603495264 /nfs/dbraw/zinc/49/52/64/603495264.db2.gz ITDXJLRRKCQIGQ-UHFFFAOYSA-N -1 0 381.429 2.240 20 30 GEEDRM N#Cc1nc(NC(=O)c2cc(Cl)cc(Br)c2)[n-]c1-c1nn[nH]n1 ZINC000826382860 607634046 /nfs/dbraw/zinc/63/40/46/607634046.db2.gz YBCNEKJFOLGJMZ-UHFFFAOYSA-N -1 0 393.592 2.130 20 30 GEEDRM N#Cc1cnc2ccccc2c1N1CCN(C(=O)[C@@H]2CC[C@@H](NC(=O)[O-])C2)CC1 ZINC000831161834 603538378 /nfs/dbraw/zinc/53/83/78/603538378.db2.gz NOJIBSMXHJSJPP-GDBMZVCRSA-N -1 0 393.447 2.191 20 30 GEEDRM N#Cc1ccccc1N1CCN(C(=O)C[C@H](Cc2ccccc2)NC(=O)[O-])CC1 ZINC000831152500 603546235 /nfs/dbraw/zinc/54/62/35/603546235.db2.gz FKDHNCNPTAKTDS-IBGZPJMESA-N -1 0 392.459 2.476 20 30 GEEDRM N#CCn1c(=O)c2ccccc2nc1CN(C1CC1)C1CCN(C(=O)[O-])CC1 ZINC000831109067 603555368 /nfs/dbraw/zinc/55/53/68/603555368.db2.gz AUCRRNPUPNJPLO-UHFFFAOYSA-N -1 0 381.436 2.027 20 30 GEEDRM N#Cc1ccc(S(=O)(=O)N2CCC[C@H](CNC(=O)[O-])C2)cc1C(F)(F)F ZINC000831141959 603579875 /nfs/dbraw/zinc/57/98/75/603579875.db2.gz PBZJRBJTPSJDEI-SNVBAGLBSA-N -1 0 391.371 2.245 20 30 GEEDRM N#Cc1ccc(Cl)c(NC(=O)C(=O)N[C@H](CNC(=O)[O-])C2CCCCC2)c1 ZINC000831127001 603581567 /nfs/dbraw/zinc/58/15/67/603581567.db2.gz ZDRIUTADFAQQIK-OAHLLOKOSA-N -1 0 392.843 2.483 20 30 GEEDRM CC(C)(NC(=O)[O-])C(C)(C)C(=O)O[C@H]1CCN(c2sccc2C#N)C1=O ZINC000824025733 603613982 /nfs/dbraw/zinc/61/39/82/603613982.db2.gz YTKIHTSDXGTBLE-NSHDSACASA-N -1 0 379.438 2.341 20 30 GEEDRM C[C@H](NC(=O)C(=O)Nc1ccccc1CN(C)C(=O)[O-])c1ccc(C#N)cc1 ZINC000825067274 603693541 /nfs/dbraw/zinc/69/35/41/603693541.db2.gz SOHOWDZMFGTLGK-ZDUSSCGKSA-N -1 0 380.404 2.484 20 30 GEEDRM C[C@@H](NC(=O)C(=O)Nc1cccc(CN(C)C(=O)[O-])c1)c1cccc(C#N)c1 ZINC000825067080 603739193 /nfs/dbraw/zinc/73/91/93/603739193.db2.gz RMCJAXVECPUGAA-CYBMUJFWSA-N -1 0 380.404 2.484 20 30 GEEDRM Cc1cccc(N(CCC#N)C(=O)COC(=O)[C@@]2(F)CCN(C(=O)[O-])C2)c1C ZINC000830505064 603788277 /nfs/dbraw/zinc/78/82/77/603788277.db2.gz DIUAICODYDKMNB-LJQANCHMSA-N -1 0 391.399 2.185 20 30 GEEDRM COCCN(Cc1ccc(C#N)cc1)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C(=O)[O-] ZINC000828985098 603878264 /nfs/dbraw/zinc/87/82/64/603878264.db2.gz MBHFCZHFBWZCIX-AYHJJNSGSA-N -1 0 386.452 2.390 20 30 GEEDRM C[C@H](OC(=O)[C@H](CNC(=O)[O-])c1ccccc1)C(=O)Nc1ccccc1C#N ZINC000825535869 603924714 /nfs/dbraw/zinc/92/47/14/603924714.db2.gz OTJRAWSDQGPTNL-XJKSGUPXSA-N -1 0 381.388 2.480 20 30 GEEDRM COc1cc(NC(=O)[O-])c(Cl)cc1C(=O)O[C@H](C)C(=O)N(C)CCC#N ZINC000829192663 603996377 /nfs/dbraw/zinc/99/63/77/603996377.db2.gz QIQBGWPRRHHNJC-SECBINFHSA-N -1 0 383.788 2.356 20 30 GEEDRM N#C[C@@H](NC(=O)[C@]1(F)CCN(C(=O)[O-])C1)c1ccc(OC(F)(F)F)cc1 ZINC000831070434 604004479 /nfs/dbraw/zinc/00/44/79/604004479.db2.gz KTRYFWLFFKKSOY-RISCZKNCSA-N -1 0 375.278 2.358 20 30 GEEDRM Cc1nn(-c2ccc(C(=O)N3CCN(C(=O)[O-])C[C@@H]3C#N)cc2)c(C)c1Cl ZINC000830834945 604079909 /nfs/dbraw/zinc/07/99/09/604079909.db2.gz SYCMSDGWVKFHHM-HNNXBMFYSA-N -1 0 387.827 2.471 20 30 GEEDRM CCCc1noc2nc(C3CC3)cc(C(=O)N3CCN(C(=O)[O-])C[C@@H]3C#N)c12 ZINC000826959652 604081026 /nfs/dbraw/zinc/08/10/26/604081026.db2.gz SWXKFEWEUWBGSB-LBPRGKRZSA-N -1 0 383.408 2.381 20 30 GEEDRM N#C[C@@H]1CN(C(=O)[O-])CCN1C(=O)CCc1ccc(Br)cc1F ZINC000831082833 604088678 /nfs/dbraw/zinc/08/86/78/604088678.db2.gz RZDUCECECHBCJX-GFCCVEGCSA-N -1 0 384.205 2.235 20 30 GEEDRM C[C@@H](OC(=O)[C@@]1(C)CCN(C(=O)[O-])C1)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000825536976 604108778 /nfs/dbraw/zinc/10/87/78/604108778.db2.gz VFYUPIZHRCULPJ-MGNBDDOMSA-N -1 0 391.449 2.369 20 30 GEEDRM C#CCOc1ccc(NC(=O)N2CCC(OCCCNC(=O)[O-])CC2)cc1 ZINC000823466981 604126710 /nfs/dbraw/zinc/12/67/10/604126710.db2.gz NXODUCAZDXDNCE-UHFFFAOYSA-N -1 0 375.425 2.369 20 30 GEEDRM CCN(CCCNC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)[O-] ZINC000827112109 604140469 /nfs/dbraw/zinc/14/04/69/604140469.db2.gz WKDJROPLLALGMB-UHFFFAOYSA-N -1 0 386.330 2.022 20 30 GEEDRM C[C@@H](C#N)CSc1ccccc1NC(=O)C(=O)N1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000823648072 604152202 /nfs/dbraw/zinc/15/22/02/604152202.db2.gz PLOJKTXHLFVJFQ-STQMWFEESA-N -1 0 390.465 2.088 20 30 GEEDRM Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCC[C@H]([C@H](C)NC(=O)[O-])C1 ZINC000830871991 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651231488 /nfs/dbraw/zinc/23/14/88/651231488.db2.gz ABDRGAGRONSKPB-OAHLLOKOSA-N -1 0 379.463 2.315 20 30 GEEDRM N#CCc1ccc(S(=O)(=O)N2CC[C@@H](C(=O)[O-])C(F)(F)C2)c(Cl)c1 ZINC000556701366 651249559 /nfs/dbraw/zinc/24/95/59/651249559.db2.gz RDJQTOAIMLZIRE-JTQLQIEISA-N -1 0 378.784 2.137 20 30 GEEDRM CC1(C)CCN(S(=O)(=O)c2ccc(C#N)c(Br)c2)[C@H]1C(=O)[O-] ZINC000562736934 651499818 /nfs/dbraw/zinc/49/98/18/651499818.db2.gz IJNIBTIPVAARNE-LBPRGKRZSA-N -1 0 387.255 2.195 20 30 GEEDRM N#Cc1ccc(S(=O)(=O)[N-]C(=O)Cc2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000730403631 651599791 /nfs/dbraw/zinc/59/97/91/651599791.db2.gz APCALXYEPDFQTO-UHFFFAOYSA-N -1 0 379.781 2.167 20 30 GEEDRM C=CCOC[C@@H](NC(=O)NCc1cc(F)cc(Br)c1)C(=O)[O-] ZINC000567329613 651621834 /nfs/dbraw/zinc/62/18/34/651621834.db2.gz SXDGQXTZICAHNT-GFCCVEGCSA-N -1 0 375.194 2.043 20 30 GEEDRM N#CCCCCS(=O)(=O)N[C@H](C(=O)[O-])c1cccc(Br)c1 ZINC000614334043 651821877 /nfs/dbraw/zinc/82/18/77/651821877.db2.gz SYIQYFUVJVRQOR-LBPRGKRZSA-N -1 0 375.244 2.188 20 30 GEEDRM N#Cc1ccc(Cl)c(S(=O)(=O)NC[C@@H](Cc2ccccc2)C(=O)[O-])c1 ZINC000614351760 651823247 /nfs/dbraw/zinc/82/32/47/651823247.db2.gz AKJOPPGEWFXMCL-CQSZACIVSA-N -1 0 378.837 2.433 20 30 GEEDRM C[C@@]1(C(=O)[O-])CCC[C@H]1NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000614364119 651824215 /nfs/dbraw/zinc/82/42/15/651824215.db2.gz ZFHXMCJCMHPSGV-TZMCWYRMSA-N -1 0 376.356 2.499 20 30 GEEDRM N#Cc1cc(Br)cc(S(=O)(=O)N2CCCCC[C@@H]2C(=O)[O-])c1 ZINC000614381815 651824774 /nfs/dbraw/zinc/82/47/74/651824774.db2.gz PJXVEJNCHFDTLB-CYBMUJFWSA-N -1 0 387.255 2.339 20 30 GEEDRM C=CCCCS(=O)(=O)N[C@@H](Cc1cccc(Br)c1)C(=O)[O-] ZINC000572313642 651884843 /nfs/dbraw/zinc/88/48/43/651884843.db2.gz NHDAWGNJZBISQG-ZDUSSCGKSA-N -1 0 376.272 2.330 20 30 GEEDRM N#Cc1cccc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[n-]3)C2)c1Br ZINC000572581080 651901495 /nfs/dbraw/zinc/90/14/95/651901495.db2.gz GZTBJJIDDQHCPK-JTQLQIEISA-N -1 0 376.214 2.164 20 30 GEEDRM CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2F)cc1 ZINC000739670327 651905038 /nfs/dbraw/zinc/90/50/38/651905038.db2.gz IGNPSFXRHAWZKY-UHFFFAOYSA-N -1 0 383.426 2.260 20 30 GEEDRM N#C[C@H]1CC[C@@H](NC(=O)c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C1 ZINC000573318703 651947072 /nfs/dbraw/zinc/94/70/72/651947072.db2.gz TZAVFHQNBFDLHX-WCQYABFASA-N -1 0 376.463 2.366 20 30 GEEDRM C=CCC[C@H](NS(=O)(=O)c1cc(Cl)ccc1O[C@@H](C)COC)C(=O)[O-] ZINC000573433864 651954963 /nfs/dbraw/zinc/95/49/63/651954963.db2.gz DXWKXTROIMWJBT-AAEUAGOBSA-N -1 0 391.873 2.451 20 30 GEEDRM COc1ccc(S(=O)(=O)[N-]c2ncc3c(c2C#N)COCC3)c(Cl)c1 ZINC000573592281 651966835 /nfs/dbraw/zinc/96/68/35/651966835.db2.gz ITJCGRHCSZKSMG-UHFFFAOYSA-N -1 0 379.825 2.489 20 30 GEEDRM Cc1csc(C(C#N)=C([O-])COC(=O)c2cccc(C[S@](C)=O)c2)n1 ZINC000744530404 652052471 /nfs/dbraw/zinc/05/24/71/652052471.db2.gz JWACZSXIESLGMH-SXBQZSJRSA-N -1 0 376.459 2.363 20 30 GEEDRM CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)c1cc(Br)cc(C#N)c1 ZINC000574974895 652055254 /nfs/dbraw/zinc/05/52/54/652055254.db2.gz FPAUOVWODPWUOL-GFCCVEGCSA-N -1 0 375.244 2.098 20 30 GEEDRM N#CCc1cccc(S(=O)(=O)[N-]c2nc3ccc(Br)cn3n2)c1 ZINC000619569675 652065272 /nfs/dbraw/zinc/06/52/72/652065272.db2.gz RFJJEONARMLLOO-UHFFFAOYSA-N -1 0 392.238 2.359 20 30 GEEDRM C=C(Br)COC(=O)c1cc([N-]S(C)(=O)=O)c(OC)c(OC)c1 ZINC000745538196 652080911 /nfs/dbraw/zinc/08/09/11/652080911.db2.gz WDNALDNHRKDGLS-UHFFFAOYSA-N -1 0 394.243 2.141 20 30 GEEDRM C=CCCC(=O)[N-]S(=O)(=O)c1cc(Br)c(OC)cc1OC ZINC000747155932 652145260 /nfs/dbraw/zinc/14/52/60/652145260.db2.gz SOWIEVATMLFLHN-UHFFFAOYSA-N -1 0 378.244 2.237 20 30 GEEDRM C[C@@H]1CCN(S(=O)(=O)c2cc(Br)ccc2C#N)C[C@H]1C(=O)[O-] ZINC000576874668 652149755 /nfs/dbraw/zinc/14/97/55/652149755.db2.gz AJIMTLKGCKQGQS-BXKDBHETSA-N -1 0 387.255 2.052 20 30 GEEDRM O=S(=O)([N-]c1nncs1)c1ccc(NN=Cc2ccc(O)cc2)cc1 ZINC000751132482 652325567 /nfs/dbraw/zinc/32/55/67/652325567.db2.gz CTDDDUWEMANQIW-UHFFFAOYSA-N -1 0 375.435 2.491 20 30 GEEDRM C=CCCCS(=O)(=O)N[C@H](C(=O)[O-])c1ccc(OC)c(Br)c1 ZINC000580069939 652365901 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CC(C)(C)NS(=O)(=O)c1ccc(N=NCc2cc(C(=O)[O-])cs2)nc1 ZINC000755635614 652470989 /nfs/dbraw/zinc/47/09/89/652470989.db2.gz AJSMBJRFXOUAPC-UHFFFAOYSA-N -1 0 382.467 2.364 20 30 GEEDRM CC[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)O1 ZINC000757298876 652514675 /nfs/dbraw/zinc/51/46/75/652514675.db2.gz XHVZLPMMXREAAU-ZWNOBZJWSA-N -1 0 376.356 2.340 20 30 GEEDRM C[C@H](CSCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1C#N)C(=O)[O-] ZINC000592450673 652596328 /nfs/dbraw/zinc/59/63/28/652596328.db2.gz OMKMGQUBVSEZPY-SECBINFHSA-N -1 0 396.412 2.309 20 30 GEEDRM CCN(C[C@@H](C)C#N)S(=O)(=O)c1sc(C(=O)[O-])cc1Br ZINC000761263541 652639457 /nfs/dbraw/zinc/63/94/57/652639457.db2.gz JSDWRVYZAGSBIB-ZETCQYMHSA-N -1 0 381.273 2.379 20 30 GEEDRM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCC#N)ccc1Cl ZINC000764393390 652797690 /nfs/dbraw/zinc/79/76/90/652797690.db2.gz JQBOVKZDHHCAPJ-UHFFFAOYSA-N -1 0 379.825 2.403 20 30 GEEDRM O=C([N-]CCOc1ccc(S(=O)(=O)C(F)(F)F)cc1)C(F)(F)C(F)F ZINC000766600746 652888159 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CC(=O)Nc1ccc(Cl)c(C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)c1 ZINC000768165664 653103204 /nfs/dbraw/zinc/10/32/04/653103204.db2.gz JWDNARZDZCJFPV-UHFFFAOYSA-N -1 0 377.809 2.289 20 30 GEEDRM O=C([O-])Cn1cc(/C=C2\CCOc3cc(Br)ccc3C2=O)nn1 ZINC000768850083 653132009 /nfs/dbraw/zinc/13/20/09/653132009.db2.gz YKFRQTFAWMJVHP-WEVVVXLNSA-N -1 0 378.182 2.174 20 30 GEEDRM CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cc(C#N)c(=O)[n-]c1=O ZINC000602079390 653145436 /nfs/dbraw/zinc/14/54/36/653145436.db2.gz GPTLPRKAEYENDV-UHFFFAOYSA-N -1 0 381.219 2.176 20 30 GEEDRM C=CCS(=O)(=O)[N-]C(=O)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl ZINC000772711029 653161130 /nfs/dbraw/zinc/16/11/30/653161130.db2.gz RRLCNVPMJCHQSQ-CYBMUJFWSA-N -1 0 391.276 2.230 20 30 GEEDRM C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl ZINC000772711030 653161146 /nfs/dbraw/zinc/16/11/46/653161146.db2.gz RRLCNVPMJCHQSQ-ZDUSSCGKSA-N -1 0 391.276 2.230 20 30 GEEDRM C=CCS(=O)(=O)[N-]C(=O)c1ccc(I)cc1Cl ZINC000772723673 653162713 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GEEDRM COCc1ccc(C(=O)[N-]n2c(C)c(Br)c(C)c(C#N)c2=O)o1 ZINC000774177108 653227970 /nfs/dbraw/zinc/22/79/70/653227970.db2.gz FBBPUSLCGNMQAR-UHFFFAOYSA-N -1 0 380.198 2.223 20 30 GEEDRM N#CC1(CS(=O)(=O)[N-]C(=O)c2ccn(-c3ccccc3Cl)n2)CCC1 ZINC000771078852 653230724 /nfs/dbraw/zinc/23/07/24/653230724.db2.gz QFKMOXSKJGQNIV-UHFFFAOYSA-N -1 0 378.841 2.279 20 30 GEEDRM N#Cc1ccccc1OCC(=O)[N-]S(=O)(=O)c1c(Cl)ccc(F)c1F ZINC000809011756 653240650 /nfs/dbraw/zinc/24/06/50/653240650.db2.gz GSSOARAZTCHXMF-UHFFFAOYSA-N -1 0 386.763 2.374 20 30 GEEDRM CC(C)(C)OCC(=O)[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC000809124966 653250885 /nfs/dbraw/zinc/25/08/85/653250885.db2.gz WAMQCLUESSRLQM-UHFFFAOYSA-N -1 0 393.234 2.080 20 30 GEEDRM N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2cnc3n2CCCCC3)cc1Cl ZINC000857011700 653274791 /nfs/dbraw/zinc/27/47/91/653274791.db2.gz YQDJLNWYRVILLM-UHFFFAOYSA-N -1 0 378.841 2.253 20 30 GEEDRM C=CCOc1cccnc1C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000775243142 653306569 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