smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C[C@]2(C(=O)N1N=C1CCOCC1)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccccc12 ZINC000001483045 561675848 /nfs/dbraw/zinc/67/58/48/561675848.db2.gz WSESXRIDIZVKJB-RUZDIDTESA-N 0 0 556.522 3.661 1 30 KHEFRN C#CCN(Cc1cc2c(cc1Br)nc(C)[nH]c2=O)c1ccc(C(=O)NCc2ccccn2)cc1 ZINC000001485411 561675976 /nfs/dbraw/zinc/67/59/76/561675976.db2.gz QEIHOVQVUMYMLQ-UHFFFAOYSA-N 0 0 516.399 3.959 1 30 KHEFRN C#CCN(Cc1cc2c(cc1Br)nc(C)[nH]c2=O)c1ccc(C(=O)NCc2ccncc2)cc1 ZINC000001485413 561675946 /nfs/dbraw/zinc/67/59/46/561675946.db2.gz DONJWIQZEICRGJ-UHFFFAOYSA-N 0 0 516.399 3.959 1 30 KHEFRN COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c3c(C)nn(-c4ccccc4)c3ncc2C(=O)NO)cc1 ZINC000001489872 561676177 /nfs/dbraw/zinc/67/61/77/561676177.db2.gz KWWNNPAPYSJGQH-UHFFFAOYSA-N 0 0 544.593 3.647 1 30 KHEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CN(C(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000001490836 561676290 /nfs/dbraw/zinc/67/62/90/561676290.db2.gz RLQDDFZTFKMONF-OFVILXPXSA-N 0 0 511.644 3.748 1 30 KHEFRN O=C1C[C@]2(C(=O)N1N=C1CCCC1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 ZINC000001493318 561676394 /nfs/dbraw/zinc/67/63/94/561676394.db2.gz LGKYNILRISAVGD-XMMPIXPASA-N 0 0 512.335 3.698 1 30 KHEFRN CC(=O)c1c(-c2cccc3ccccc32)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1-c1ccccc1 ZINC000001642592 561678144 /nfs/dbraw/zinc/67/81/44/561678144.db2.gz IOXMZMWJCFYGHZ-VUGKQVTMSA-N 0 0 542.613 3.751 1 30 KHEFRN COc1cc2cc(C(=O)N3C[C@H](COS(C)(=O)=O)c4c3cc([N+](=O)[O-])c3ccccc43)[nH]c2c(OC)c1OC ZINC000001654699 561678748 /nfs/dbraw/zinc/67/87/48/561678748.db2.gz OFYWATWIUCJIGO-OAHLLOKOSA-N 0 0 555.565 3.975 1 30 KHEFRN COc1cc2cc(C(=O)N3C[C@H](COS(C)(=O)=O)c4c3cc(N)c3ccccc43)[nH]c2c(OC)c1OC ZINC000001654700 561678750 /nfs/dbraw/zinc/67/87/50/561678750.db2.gz MVIAFWFYXRNKDS-OAHLLOKOSA-N 0 0 525.583 3.649 1 30 KHEFRN C(#Cc1cccc(C#CCOc2nsnc2[C@H]2CN3CCC2CC3)c1)COc1nsnc1[C@H]1CN2CCC1CC2 ZINC000002008165 560185391 /nfs/dbraw/zinc/18/53/91/560185391.db2.gz TYLFZULSDOOCRC-UIOOFZCWSA-N 0 0 572.760 3.869 1 30 in-vitro KHEFRN C(#Cc1ccc(C#CCOc2nsnc2[C@H]2CN3CCC2CC3)cc1)COc1nsnc1[C@H]1CN2CCC1CC2 ZINC000002008170 560185409 /nfs/dbraw/zinc/18/54/09/560185409.db2.gz ROEXPZFFOZZHOY-UIOOFZCWSA-N 0 0 572.760 3.869 1 30 in-vitro KHEFRN Cn1cncc1CN1C[C@H](N(Cc2ccsc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000003816290 561683026 /nfs/dbraw/zinc/68/30/26/561683026.db2.gz FPEPZFNRGIPRRN-JOCHJYFZSA-N 0 0 504.641 3.571 1 30 in-vivo KHEFRN Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1 ZINC000003816571 561682980 /nfs/dbraw/zinc/68/29/80/561682980.db2.gz LJHSZEIWFDSULF-VWNXMTODSA-N 0 0 520.586 3.874 1 30 KHEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CN(C(C)C)CC[C@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000003818008 561683136 /nfs/dbraw/zinc/68/31/36/561683136.db2.gz RLQDDFZTFKMONF-PXDATVDWSA-N 0 0 511.644 3.748 1 30 KHEFRN CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)[C@@H](OC(=O)CC)[C@@]21C ZINC000003914844 561684476 /nfs/dbraw/zinc/68/44/76/561684476.db2.gz RSCRZMZKZBHRSF-OVCPYCKCSA-N 0 0 576.658 3.749 1 30 KHEFRN Cc1c(=O)c2cccc(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C#N)CC3)c2oc1-c1ccccc1 ZINC000003917677 561685310 /nfs/dbraw/zinc/68/53/10/561685310.db2.gz QINUQIXOUYBPRY-UHFFFAOYSA-N 0 0 620.666 3.783 1 30 KHEFRN CC(C)=NN1C(=O)C[C@]2(C1=O)c1ccccc1C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C2=O ZINC000003922993 561686026 /nfs/dbraw/zinc/68/60/26/561686026.db2.gz RZYKLQWIVSRDRP-QHCPKHFHSA-N 0 0 514.485 3.890 1 30 KHEFRN O=C1C[C@@]2(C(=O)N1N=C1CCOCC1)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccccc12 ZINC000003922995 561685987 /nfs/dbraw/zinc/68/59/87/561685987.db2.gz WSESXRIDIZVKJB-VWLOTQADSA-N 0 0 556.522 3.661 1 30 KHEFRN CCC(CC)=NN1C(=O)C[C@]2(C1=O)c1ccccc1C(=O)N(Cc1ccc(Br)cc1F)C2=O ZINC000003927465 561686873 /nfs/dbraw/zinc/68/68/73/561686873.db2.gz ZLLQJSYPTACUNW-DEOSSOPVSA-N 0 0 514.351 3.944 1 30 KHEFRN O=C1C[C@@]2(C(=O)N1N=C1CCCC1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 ZINC000003927466 561686871 /nfs/dbraw/zinc/68/68/71/561686871.db2.gz LGKYNILRISAVGD-DEOSSOPVSA-N 0 0 512.335 3.698 1 30 KHEFRN CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@@H]2CCOC2=O)O1 ZINC000003952841 561690687 /nfs/dbraw/zinc/69/06/87/561690687.db2.gz QACNECMKUYVFOD-LKGMUEFTSA-N 0 0 510.599 3.812 1 30 KHEFRN CCN(c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O ZINC000003959577 561691083 /nfs/dbraw/zinc/69/10/83/561691083.db2.gz ZFBSCOKFIFFBRG-UYEZAFAQSA-N 0 0 706.887 3.898 1 30 KHEFRN CCC(C)(C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000003962901 561691242 /nfs/dbraw/zinc/69/12/42/561691242.db2.gz MUPCQXWNMCICLN-XYWKZLDCSA-N 0 0 505.627 3.818 1 30 KHEFRN CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@H]2CC(=O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@]21C ZINC000003978100 560192001 /nfs/dbraw/zinc/19/20/01/560192001.db2.gz QORQSLLNRSDOHT-KTTTYJIFSA-N 0 0 500.588 3.756 1 30 in-vitro KHEFRN CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C ZINC000003978101 560191993 /nfs/dbraw/zinc/19/19/93/560191993.db2.gz QORQSLLNRSDOHT-DBFXRCBPSA-N 0 0 500.588 3.756 1 30 in-vitro KHEFRN CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@]21C ZINC000003978102 560192010 /nfs/dbraw/zinc/19/20/10/560192010.db2.gz QORQSLLNRSDOHT-FMFAHYJGSA-N 0 0 500.588 3.756 1 30 in-vitro KHEFRN CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C ZINC000003978103 560191977 /nfs/dbraw/zinc/19/19/77/560191977.db2.gz QORQSLLNRSDOHT-WQHTXENFSA-N 0 0 500.588 3.756 1 30 in-vitro KHEFRN C(#Cc1cccc(C#CCOc2nsnc2[C@@H]2CN3CCC2CC3)c1)COc1nsnc1[C@@H]1CN2CCC1CC2 ZINC000003981863 560192979 /nfs/dbraw/zinc/19/29/79/560192979.db2.gz TYLFZULSDOOCRC-CLJLJLNGSA-N 0 0 572.760 3.869 1 30 in-vitro KHEFRN C(#Cc1ccc(C#CCOc2nsnc2[C@@H]2CN3CCC2CC3)cc1)COc1nsnc1[C@@H]1CN2CCC1CC2 ZINC000003981865 560192939 /nfs/dbraw/zinc/19/29/39/560192939.db2.gz ROEXPZFFOZZHOY-CLJLJLNGSA-N 0 0 572.760 3.869 1 30 in-vitro KHEFRN CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2cccc(C#N)c2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000003994823 561693703 /nfs/dbraw/zinc/69/37/03/561693703.db2.gz RMXVUHJLFXTDQN-DDRLJDNISA-N 0 0 707.802 3.972 1 30 KHEFRN CC(=O)OCC(=O)[C@@]1(OC(=O)C(C)C)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000004212132 561694152 /nfs/dbraw/zinc/69/41/52/561694152.db2.gz KGNVBESWWSSQAN-QEVRMTOFSA-N 0 0 504.595 3.673 1 30 in-man KHEFRN CC[C@H](C)[C@@]1(C)C(=O)O[C@@]2(C)c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N21 ZINC000004654723 560199053 /nfs/dbraw/zinc/19/90/53/560199053.db2.gz UITDBHSAZAFMFR-SPCPTRTPSA-N 0 0 577.630 3.576 1 30 in-vitro KHEFRN COc1cc2cc(C(=O)N3C[C@@H](COS(C)(=O)=O)c4c3cc(N)c3ccccc43)[nH]c2c(OC)c1OC ZINC000005582317 561697181 /nfs/dbraw/zinc/69/71/81/561697181.db2.gz MVIAFWFYXRNKDS-HNNXBMFYSA-N 0 0 525.583 3.649 1 30 KHEFRN N#Cc1nc([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)oc1N ZINC000005809061 561698371 /nfs/dbraw/zinc/69/83/71/561698371.db2.gz AAMHRRKVUVKDOK-WSOYEBOPSA-N 0 0 553.527 3.877 1 30 KHEFRN N#Cc1nc([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)oc1N ZINC000005809070 561698353 /nfs/dbraw/zinc/69/83/53/561698353.db2.gz AAMHRRKVUVKDOK-ZKGSSEMHSA-N 0 0 553.527 3.877 1 30 KHEFRN CC(=O)C1=CS[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)OC(c1ccccc1)c1ccccc1 ZINC000005833558 561698874 /nfs/dbraw/zinc/69/88/74/561698874.db2.gz BOPMAQPJUSUDFE-ALTZYDRJSA-N 0 0 526.614 3.803 1 30 KHEFRN CC(=O)C1=CS[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1 ZINC000005833570 561698911 /nfs/dbraw/zinc/69/89/11/561698911.db2.gz BOPMAQPJUSUDFE-GEBXHLAXSA-N 0 0 526.614 3.803 1 30 KHEFRN C=CCSC[C@H](NC(=O)COc1ccccc1)C(=O)NC(=C(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000005891668 561700102 /nfs/dbraw/zinc/70/01/02/561700102.db2.gz KAANATBIQMHISF-QFIPXVFZSA-N 0 0 527.599 3.531 1 30 KHEFRN Cc1ccc(S(=O)(=O)N/N=C2\C=C[C@]3(CC2)c2ccccc2N(I)C3=O)cc1 ZINC000005922432 561700116 /nfs/dbraw/zinc/70/01/16/561700116.db2.gz ARABGRUWUDGFHK-QCBCRBAMSA-N 0 0 507.353 3.614 1 30 KHEFRN Cc1ccc(S(=O)(=O)N/N=C2\C=C[C@@]3(CC2)c2ccccc2N(I)C3=O)cc1 ZINC000005922434 561700096 /nfs/dbraw/zinc/70/00/96/561700096.db2.gz ARABGRUWUDGFHK-INKLHFNDSA-N 0 0 507.353 3.614 1 30 KHEFRN COc1cc2cc(C(=O)N3C[C@@H](COS(C)(=O)=O)c4c3cc([N+](=O)[O-])c3ccccc43)[nH]c2c(OC)c1OC ZINC000005923015 561700151 /nfs/dbraw/zinc/70/01/51/561700151.db2.gz OFYWATWIUCJIGO-HNNXBMFYSA-N 0 0 555.565 3.975 1 30 KHEFRN Cc1nc(NC(C)(CO)CO)nc(N=NCc2ccc(Cl)cc2)c1C(=O)Nc1ccc(Cl)cc1 ZINC000006001923 561700722 /nfs/dbraw/zinc/70/07/22/561700722.db2.gz RMLKPGOWJWOULV-KBKYJPHKSA-N 0 0 503.390 3.945 1 30 KHEFRN CC(=NNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(C)=NNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000006003255 561700941 /nfs/dbraw/zinc/70/09/41/561700941.db2.gz SAINAHTYHABLKG-KUUUIRGPSA-N 0 0 604.766 3.528 1 30 KHEFRN CC(=O)O[C@@H]1CO[C@H](n2nc(/C=C/c3ccc(Cl)cc3)c(=O)n(/N=C/c3ccccc3)c2=S)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006041192 561702285 /nfs/dbraw/zinc/70/22/85/561702285.db2.gz AMFGOQIUSJRFSZ-AEPMLFLPSA-N 0 0 627.075 3.804 1 30 KHEFRN C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@]1(C)O ZINC000008035068 561704278 /nfs/dbraw/zinc/70/42/78/561704278.db2.gz IXFPJGBNCFXKPI-BCYRMMJLSA-N 0 0 650.762 3.928 1 30 KHEFRN CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C\C[C@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008035652 561704656 /nfs/dbraw/zinc/70/46/56/561704656.db2.gz FLSWTLDSOZMTGJ-FIWYADDFSA-N 0 0 618.680 3.503 1 30 KHEFRN CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000008035666 561704667 /nfs/dbraw/zinc/70/46/67/561704667.db2.gz REPGTJHYAOBTFP-YKZUOCLRSA-N 0 0 501.624 3.832 1 30 KHEFRN COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\O[C@@H](C)c2cn([C@H]3COC[C@H]3O)nn2)cc1 ZINC000008035685 561704663 /nfs/dbraw/zinc/70/46/63/561704663.db2.gz ZFKAAIOLLAYGOI-JEWMNLTOSA-N 0 0 575.666 3.785 1 30 KHEFRN COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000008035689 561704771 /nfs/dbraw/zinc/70/47/71/561704771.db2.gz BAYCQNHOAMUIBM-LXKONJAMSA-N 0 0 724.760 3.584 1 30 KHEFRN COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000008035699 561704726 /nfs/dbraw/zinc/70/47/26/561704726.db2.gz ZBXQOJIKFLISLL-LEMIPYGQSA-N 0 0 583.711 3.529 1 30 KHEFRN C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@H]12 ZINC000008035827 561704875 /nfs/dbraw/zinc/70/48/75/561704875.db2.gz XTFCPJCDRMETEW-MRRMBYOFSA-N 0 0 502.567 3.522 1 30 KHEFRN CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@H]12 ZINC000008035841 561704885 /nfs/dbraw/zinc/70/48/85/561704885.db2.gz GIXSMPKPLALJDT-IZMNEFIMSA-N 0 0 538.641 3.734 1 30 KHEFRN Cc1cc(S(=O)(=O)N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)[n+]2ccc(N(C)C)cc2)c([S-])cc1Cl ZINC000008576119 561705721 /nfs/dbraw/zinc/70/57/21/561705721.db2.gz CVGRGQFASLXFMO-UHFFFAOYSA-O 0 0 560.530 3.516 1 30 KHEFRN CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=NCCOC)OC(=O)N2C1=O ZINC000008679843 561706784 /nfs/dbraw/zinc/70/67/84/561706784.db2.gz QFZJXOXFSYHDCK-UJCIORRUSA-N 0 0 541.604 3.928 1 30 KHEFRN CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/CCc3c[nH]c4ccccc34)OC(=O)N2C1=O ZINC000008679861 561706782 /nfs/dbraw/zinc/70/67/82/561706782.db2.gz PMNWLZTZDBOXHC-YNQKMWJISA-N 0 0 502.571 3.598 1 30 KHEFRN CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CCc3c[nH]c4ccccc34)OC(=O)N2C1=O ZINC000008679873 561706771 /nfs/dbraw/zinc/70/67/71/561706771.db2.gz JLRASBBJVAXKIS-RRQPNCABSA-N 0 0 622.678 3.974 1 30 KHEFRN C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O ZINC000008830561 561708635 /nfs/dbraw/zinc/70/86/35/561708635.db2.gz IXFPJGBNCFXKPI-IRGPPDDXSA-N 0 0 650.762 3.928 1 30 KHEFRN CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450247 561709337 /nfs/dbraw/zinc/70/93/37/561709337.db2.gz VLTOUUSTKONGKC-LLVKDONJSA-N 0 0 504.371 3.774 1 30 KHEFRN CC(C)[C@@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450248 561709301 /nfs/dbraw/zinc/70/93/01/561709301.db2.gz VLTOUUSTKONGKC-NSHDSACASA-N 0 0 504.371 3.774 1 30 KHEFRN C[C@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450271 561709323 /nfs/dbraw/zinc/70/93/23/561709323.db2.gz DUCBSHDQTBWWLC-SSDOTTSWSA-N 0 0 510.762 3.791 1 30 KHEFRN C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450272 561709319 /nfs/dbraw/zinc/70/93/19/561709319.db2.gz DUCBSHDQTBWWLC-ZETCQYMHSA-N 0 0 510.762 3.791 1 30 KHEFRN N#CNC(=NCCOCCO)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524191 561709673 /nfs/dbraw/zinc/70/96/73/561709673.db2.gz GXEQTEQHJKFBNZ-UHFFFAOYSA-N 0 0 544.881 3.929 1 30 KHEFRN N#CNC(=NCCO)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524194 561709669 /nfs/dbraw/zinc/70/96/69/561709669.db2.gz FCSZDGVCARNIEE-UHFFFAOYSA-N 0 0 500.828 3.913 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(Cc2ccsc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000011687584 561709866 /nfs/dbraw/zinc/70/98/66/561709866.db2.gz FPEPZFNRGIPRRN-QFIPXVFZSA-N 0 0 504.641 3.571 1 30 in-vivo KHEFRN CN1c2ccccc2C(C)(C)/C1=C/C=N/c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000013122298 561711425 /nfs/dbraw/zinc/71/14/25/561711425.db2.gz OSBQTVOGTYSRGT-ARJVHGOTSA-N 0 0 510.660 3.558 1 30 KHEFRN CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@H]2CC(=O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@]21C ZINC000013298758 291802204 /nfs/dbraw/zinc/80/22/04/291802204.db2.gz KPDOJFFZKAUIOE-YMEFXKOCSA-N 0 0 514.571 3.690 1 30 biogenic,in-vitro KHEFRN C=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)O[C@@H](/C(C)=C/C(C)=C/C(C)(C)C)[C@H]1C ZINC000013370138 561711743 /nfs/dbraw/zinc/71/17/43/561711743.db2.gz WNMROEVYEZDXEL-QVOGVHLFSA-N 0 0 503.684 3.537 1 30 KHEFRN C=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)O[C@@H](/C(C)=C/C(C)=C/C(C)(C)C)[C@@H]1C ZINC000013370140 561711734 /nfs/dbraw/zinc/71/17/34/561711734.db2.gz WNMROEVYEZDXEL-OITYILOZSA-N 0 0 503.684 3.537 1 30 KHEFRN C=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)O[C@H](/C(C)=C/C(C)=C/C(C)(C)C)[C@H]1C ZINC000013370142 561711659 /nfs/dbraw/zinc/71/16/59/561711659.db2.gz WNMROEVYEZDXEL-HCNDNLQYSA-N 0 0 503.684 3.537 1 30 KHEFRN C=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)O[C@H](/C(C)=C/C(C)=C/C(C)(C)C)[C@@H]1C ZINC000013370144 561711755 /nfs/dbraw/zinc/71/17/55/561711755.db2.gz WNMROEVYEZDXEL-WJOMBUOHSA-N 0 0 503.684 3.537 1 30 KHEFRN CCOCCOc1ccc([P@@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 ZINC000013438458 561712095 /nfs/dbraw/zinc/71/20/95/561712095.db2.gz OATYFBJQDLKLNJ-SMWWQBHQSA-N 0 0 516.453 3.822 1 30 KHEFRN CCOCCOc1ccc([P@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 ZINC000013438464 561712092 /nfs/dbraw/zinc/71/20/92/561712092.db2.gz OATYFBJQDLKLNJ-QGFSVNGOSA-N 0 0 516.453 3.822 1 30 KHEFRN Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCc2cccnc2)cc1 ZINC000013440700 561712652 /nfs/dbraw/zinc/71/26/52/561712652.db2.gz IVMSMXBRUPDONM-UHFFFAOYSA-N 0 0 506.378 3.676 1 30 KHEFRN COc1ccc(S(=O)(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](C)C(=O)NO)cc1 ZINC000013440831 561712687 /nfs/dbraw/zinc/71/26/87/561712687.db2.gz ZSPRVFAXZGWXQT-LLVKDONJSA-N 0 0 500.417 3.818 1 30 KHEFRN C[C@H](CNc1cccc(CNC(=O)N=S(=O)([O-])c2ccccc2)c1)[NH2+]C[C@H](O)c1cccc(Cl)c1 ZINC000013472205 561714111 /nfs/dbraw/zinc/71/41/11/561714111.db2.gz GCPYHBLSPJNXID-KOSHJBKYSA-N 0 0 517.051 3.856 1 30 KHEFRN O=C(NO)[C@H]1Cc2nccnc2CN1S(=O)(=O)c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1 ZINC000013472417 561714199 /nfs/dbraw/zinc/71/41/99/561714199.db2.gz COEMPIYVBMDEQO-RUZDIDTESA-N 0 0 518.551 3.682 1 30 KHEFRN Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)c12 ZINC000013489446 561715911 /nfs/dbraw/zinc/71/59/11/561715911.db2.gz YMQBLRHAACUVFH-UHFFFAOYSA-N 0 0 501.952 3.667 1 30 KHEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)nc1N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C#N)cc1 ZINC000013489622 561715853 /nfs/dbraw/zinc/71/58/53/561715853.db2.gz BLLWRZKPPHTMHT-VWLOTQADSA-N 0 0 513.602 3.922 1 30 KHEFRN Cn1cncc1[C@H](OCc1ccc(C#N)nc1N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C#N)cc1 ZINC000013489623 561715845 /nfs/dbraw/zinc/71/58/45/561715845.db2.gz BLLWRZKPPHTMHT-RUZDIDTESA-N 0 0 513.602 3.922 1 30 KHEFRN CCCCOC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O ZINC000013490348 561716113 /nfs/dbraw/zinc/71/61/13/561716113.db2.gz RGHQIKPHUVHVFH-NOZRDPDXSA-N 0 0 520.586 3.875 1 30 KHEFRN Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)C(C)(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1 ZINC000013490349 561716134 /nfs/dbraw/zinc/71/61/34/561716134.db2.gz VOKDMWUXBXSQQZ-VWNXMTODSA-N 0 0 504.587 3.511 1 30 KHEFRN C=CCN1CC(=O)N2[C@H](c3ccco3)[C@@H](C(=O)OCc3ccccc3)C[C@@]2(COCc2ccccc2)C1=O ZINC000013493843 561716606 /nfs/dbraw/zinc/71/66/06/561716606.db2.gz FGXAYICXNYPTBB-GHVWSFOVSA-N 0 0 514.578 3.896 1 30 KHEFRN C=CCN1CC(=O)N2[C@H](c3ccco3)[C@H](C(=O)OCc3ccccc3)C[C@@]2(COCc2ccccc2)C1=O ZINC000013493845 561716659 /nfs/dbraw/zinc/71/66/59/561716659.db2.gz FGXAYICXNYPTBB-PZZFJYTRSA-N 0 0 514.578 3.896 1 30 KHEFRN N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCCC2)c1 ZINC000013528096 561717425 /nfs/dbraw/zinc/71/74/25/561717425.db2.gz OZBLVNMYMAEYJS-SDHOMARFSA-N 0 0 504.631 3.560 1 30 KHEFRN CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1 ZINC000013586039 561720441 /nfs/dbraw/zinc/72/04/41/561720441.db2.gz YJZSNVXLDDRADS-UHFFFAOYSA-N 0 0 525.465 3.942 1 30 KHEFRN O=C(NO)[C@H]1CN(C(=O)c2ccco2)CC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc32)cc1 ZINC000013587716 561720886 /nfs/dbraw/zinc/72/08/86/561720886.db2.gz UIQCNEYBEDSLMK-UNMCSNQZSA-N 0 0 514.538 3.629 1 30 KHEFRN CCCC(=O)N1CC[C@H](C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1 ZINC000013587718 561720892 /nfs/dbraw/zinc/72/08/92/561720892.db2.gz LDBLVRGRVILSTH-ZEQRLZLVSA-N 0 0 504.587 3.831 1 30 KHEFRN Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000013587719 561720900 /nfs/dbraw/zinc/72/09/00/561720900.db2.gz QOGHJMHAONXOFF-ZEQRLZLVSA-N 0 0 504.587 3.687 1 30 KHEFRN Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OC4CC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000013587723 561720859 /nfs/dbraw/zinc/72/08/59/561720859.db2.gz DQLBBYKDXWLUIC-ZEQRLZLVSA-N 0 0 518.570 3.803 1 30 KHEFRN CCC(CC)=NN1C(=O)C[C@@]2(C1=O)c1ccccc1C(=O)N(Cc1ccc(Br)cc1F)C2=O ZINC000013601158 561721478 /nfs/dbraw/zinc/72/14/78/561721478.db2.gz ZLLQJSYPTACUNW-XMMPIXPASA-N 0 0 514.351 3.944 1 30 KHEFRN CC(C)=NN1C(=O)C[C@@]2(C1=O)c1ccccc1C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C2=O ZINC000013601162 561721488 /nfs/dbraw/zinc/72/14/88/561721488.db2.gz RZYKLQWIVSRDRP-HSZRJFAPSA-N 0 0 514.485 3.890 1 30 KHEFRN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OCc1ccccc1 ZINC000013731945 561725255 /nfs/dbraw/zinc/72/52/55/561725255.db2.gz WERWZTHMXLHHDB-SGNDLWITSA-N 0 0 500.661 3.563 1 30 KHEFRN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)[C@@H](S)CC(=O)OCc1ccccc1 ZINC000013731948 561725340 /nfs/dbraw/zinc/72/53/40/561725340.db2.gz WERWZTHMXLHHDB-HJOGWXRNSA-N 0 0 500.661 3.563 1 30 KHEFRN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)[C@H](S)CC(=O)OCc1ccccc1 ZINC000013731951 561725256 /nfs/dbraw/zinc/72/52/56/561725256.db2.gz WERWZTHMXLHHDB-KMDXXIMOSA-N 0 0 500.661 3.563 1 30 KHEFRN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](S)CC(=O)OCc1ccccc1 ZINC000013731954 561725317 /nfs/dbraw/zinc/72/53/17/561725317.db2.gz WERWZTHMXLHHDB-TZRRMPRUSA-N 0 0 500.661 3.563 1 30 KHEFRN O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCS)C(=O)OCc1ccccc1 ZINC000013739947 561725822 /nfs/dbraw/zinc/72/58/22/561725822.db2.gz CQXJDCFQFSSEBI-FTJBHMTQSA-N 0 0 504.652 3.895 1 30 KHEFRN O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS)C(=O)OCc1ccccc1 ZINC000013739948 561725798 /nfs/dbraw/zinc/72/57/98/561725798.db2.gz CQXJDCFQFSSEBI-UIOOFZCWSA-N 0 0 504.652 3.895 1 30 KHEFRN CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCc1ccccn1 ZINC000013742004 561726236 /nfs/dbraw/zinc/72/62/36/561726236.db2.gz AJPFDJXQTUJCCW-NTKDMRAZSA-N 0 0 533.069 3.686 1 30 KHEFRN COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(=O)Cc1ccccc1 ZINC000013760596 561727595 /nfs/dbraw/zinc/72/75/95/561727595.db2.gz STIZUJIXGGDBRU-FRXCBHOMSA-N 0 0 504.535 3.759 1 30 KHEFRN CC1(C)CC(=O)C=C(N2CC[C@H](Oc3ccc([C@@H](Oc4ccc5c(c4)CN(C(N)=[NH2+])CC5)C(=O)[O-])cc3)C2)C1 ZINC000013782219 561729604 /nfs/dbraw/zinc/72/96/04/561729604.db2.gz YISVENRARYSDOR-RRPNLBNLSA-N 0 0 532.641 3.869 1 30 KHEFRN CC1(C)Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[C@@H](NC(=NC#N)Nc2ccc(Cl)cc2)[C@@H]1O ZINC000013800713 561730574 /nfs/dbraw/zinc/73/05/74/561730574.db2.gz SVOKUYUXQNBSPZ-YADHBBJMSA-N 0 0 518.039 3.626 1 30 KHEFRN CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1 ZINC000013815486 561732032 /nfs/dbraw/zinc/73/20/32/561732032.db2.gz VFVCGNNMOKEZPW-HHHXNRCGSA-N 0 0 505.527 3.726 1 30 KHEFRN CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1 ZINC000013815490 561732007 /nfs/dbraw/zinc/73/20/07/561732007.db2.gz VFVCGNNMOKEZPW-MHZLTWQESA-N 0 0 505.527 3.726 1 30 KHEFRN CCCCc1nc(Cl)c(C=NNC2=NCCN2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013823705 561732724 /nfs/dbraw/zinc/73/27/24/561732724.db2.gz AAAXWRLNADMLIF-WKULSOCRSA-N 0 0 503.014 3.657 1 30 KHEFRN CCCCC1=NC2(CCN(C(=O)[C@@H]([NH3+])CS)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013833579 561733870 /nfs/dbraw/zinc/73/38/70/561733870.db2.gz BMSHADILJXFXJX-QHCPKHFHSA-N 0 0 522.671 3.601 1 30 KHEFRN CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@H]2CCOC2=O)O1 ZINC000013911033 561735628 /nfs/dbraw/zinc/73/56/28/561735628.db2.gz QACNECMKUYVFOD-WXMQLZLVSA-N 0 0 510.599 3.812 1 30 KHEFRN CCCCCCCCCCOCCOCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000014088197 561736182 /nfs/dbraw/zinc/73/61/82/561736182.db2.gz PTERJJKKWNFLHN-DEOSSOPVSA-O 0 0 528.644 3.948 1 30 KHEFRN CCCCCCCCCCOCCOCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000014088199 561736178 /nfs/dbraw/zinc/73/61/78/561736178.db2.gz PTERJJKKWNFLHN-XMMPIXPASA-O 0 0 528.644 3.948 1 30 KHEFRN CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1cccc2ccccc21)C(=O)N[C@H](C=O)Cc1ccc(O)cc1 ZINC000014191174 561737404 /nfs/dbraw/zinc/73/74/04/561737404.db2.gz BOKINRZKCHWTCT-NKLKELLJSA-N 0 0 595.696 3.588 1 30 in-vivo KHEFRN CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1cccc2ccccc21)C(=O)N[C@@H](C=O)Cc1ccc(O)cc1 ZINC000014191177 561737416 /nfs/dbraw/zinc/73/74/16/561737416.db2.gz BOKINRZKCHWTCT-MSIZFFOJSA-N 0 0 595.696 3.588 1 30 in-vivo KHEFRN COc1ccc(C[C@H](NC(=O)Cc2cccc3ccccc32)C(=O)N[C@H](C(=O)N[C@H](C=O)Cc2ccc(O)cc2)C(C)C)cc1 ZINC000014191179 561737393 /nfs/dbraw/zinc/73/73/93/561737393.db2.gz ROOOPKPTTPSQLF-URBDOXFBSA-N 0 0 609.723 3.891 1 30 KHEFRN COc1ccc(C[C@H](NC(=O)Cc2cccc3ccccc32)C(=O)N[C@H](C(=O)N[C@@H](C=O)Cc2ccc(O)cc2)C(C)C)cc1 ZINC000014191182 561737395 /nfs/dbraw/zinc/73/73/95/561737395.db2.gz ROOOPKPTTPSQLF-BPXOLTOFSA-N 0 0 609.723 3.891 1 30 KHEFRN COc1ccc(C[C@H](C=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Cc2cccc3ccccc32)C(C)C)cc1 ZINC000014191184 561737414 /nfs/dbraw/zinc/73/74/14/561737414.db2.gz YKULOXYTLSPQGO-BPXOLTOFSA-N 0 0 609.723 3.891 1 30 KHEFRN COc1ccc(C[C@@H](C=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Cc2cccc3ccccc32)C(C)C)cc1 ZINC000014191187 561737410 /nfs/dbraw/zinc/73/74/10/561737410.db2.gz YKULOXYTLSPQGO-URBDOXFBSA-N 0 0 609.723 3.891 1 30 KHEFRN OC[C@H](O)[C@@H](O)[C@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000014242995 561738187 /nfs/dbraw/zinc/73/81/87/561738187.db2.gz ABZOCAUECVSZDB-SXSRJLBYSA-N 0 0 610.257 3.644 1 30 KHEFRN CC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=O)C2=C(O[C@@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)CC[C@]4(C)[C@H]3[C@@H]2O)C1=O ZINC000014294652 560221169 /nfs/dbraw/zinc/22/11/69/560221169.db2.gz UWSYUCZPPVXEKW-UDLMDNSSSA-N 0 0 532.674 3.817 1 30 in-vitro KHEFRN CC(C)C[C@@H](C=O)NC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@H](CCCCCCCCC#N)C1CCCC1 ZINC000014294867 561739502 /nfs/dbraw/zinc/73/95/02/561739502.db2.gz NMKCXXGHQVJDPK-GVAUOCQISA-N 0 0 563.744 3.528 1 30 KHEFRN N#Cc1cccc(S(=O)(=O)N2C[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(O)cc3)C(=O)N2Cc2ccc(O)cc2)c1 ZINC000014880632 561740048 /nfs/dbraw/zinc/74/00/48/561740048.db2.gz UYUWNNRWESUYOB-FIRIVFDPSA-N 0 0 598.681 3.985 1 30 in-vivo KHEFRN N#CN=C1N(Cc2cccc(N)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(N)c1 ZINC000014943477 561741919 /nfs/dbraw/zinc/74/19/19/561741919.db2.gz LGIMTPYQTXPGLV-FYZVQMPESA-N 0 0 560.702 3.950 1 30 KHEFRN N#CN=C1N(Cc2ccc(N)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(N)cc1 ZINC000014943478 561741911 /nfs/dbraw/zinc/74/19/11/561741911.db2.gz VFOUSMYIJZIYBD-FYZVQMPESA-N 0 0 560.702 3.950 1 30 KHEFRN N#CN=C1N(Cc2cccc(CO)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1 ZINC000014943483 561741876 /nfs/dbraw/zinc/74/18/76/561741876.db2.gz SNJZTXMIGPKQIL-WDKGQIBQSA-N 0 0 590.724 3.770 1 30 KHEFRN N#CN=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1 ZINC000014943484 561741894 /nfs/dbraw/zinc/74/18/94/561741894.db2.gz VLCZFBGXHAKRLP-WDKGQIBQSA-N 0 0 590.724 3.770 1 30 in-vitro KHEFRN NC(N)=NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1 ZINC000014945525 561743088 /nfs/dbraw/zinc/74/30/88/561743088.db2.gz KBFNBMAXWKLLHH-UHFFFAOYSA-N 0 0 503.371 3.578 1 30 KHEFRN C=CC[C@@H]1OC[C@H](Cc2ccccc2)N(C[C@H](O)CN(CC2CCCC2)S(=O)(=O)c2ccc(OC)cc2)C1=O ZINC000014946353 561743608 /nfs/dbraw/zinc/74/36/08/561743608.db2.gz NPRGBQREGMCURE-HFASVGIHSA-N 0 0 556.725 3.652 1 30 KHEFRN C=CC[C@H]1OC[C@H](Cc2ccccc2)N(C[C@H](O)CN(CC2CCCC2)S(=O)(=O)c2ccc(OC)cc2)C1=O ZINC000014946354 561743598 /nfs/dbraw/zinc/74/35/98/561743598.db2.gz NPRGBQREGMCURE-IWVFXYMLSA-N 0 0 556.725 3.652 1 30 KHEFRN C=CCC[C@]1(N(CC=C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)C(=O)Nc2ccccc21 ZINC000014946424 561743889 /nfs/dbraw/zinc/74/38/89/561743889.db2.gz YPUNDRMPWIYRAB-ZZIVEYDLSA-N 0 0 561.679 3.748 1 30 KHEFRN C=CCC[C@@]1(N(CC=C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)C(=O)Nc2ccccc21 ZINC000014946425 561743885 /nfs/dbraw/zinc/74/38/85/561743885.db2.gz YPUNDRMPWIYRAB-YCSUNMESSA-N 0 0 561.679 3.748 1 30 KHEFRN C[C@@H](C(=O)N(CCC#N)C1CCCCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014949971 561745348 /nfs/dbraw/zinc/74/53/48/561745348.db2.gz RMFIYMPMMQYQQE-UUOWRZLLSA-N 0 0 531.078 3.836 1 30 KHEFRN COc1ccc(-n2nc(C#N)c(N)c2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)cc1 ZINC000014950474 561745596 /nfs/dbraw/zinc/74/55/96/561745596.db2.gz YEICLSYLHFPMDT-UHFFFAOYSA-N 0 0 505.531 3.797 1 30 KHEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)NO)cc1 ZINC000014951797 561746219 /nfs/dbraw/zinc/74/62/19/561746219.db2.gz KTTAUIWWFGTEIT-AREMUKBSSA-N 0 0 555.653 3.857 1 30 KHEFRN N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Br)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1 ZINC000014971177 561751101 /nfs/dbraw/zinc/75/11/01/561751101.db2.gz GLDNCRGNTMYXND-ROUUACIJSA-N 0 0 530.366 3.657 1 30 KHEFRN N#CC1(NC(=O)[C@H](CS(=O)(=O)c2cccc(Br)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1 ZINC000014971181 561751070 /nfs/dbraw/zinc/75/10/70/561751070.db2.gz SEBANXBXZIIACF-ROUUACIJSA-N 0 0 530.366 3.657 1 30 KHEFRN N#CC1(NC(=O)[C@H](CS(=O)(=O)c2nc3ccccc3s2)N[C@@H](c2ccccc2)C(F)(F)F)CC1 ZINC000014971189 561751119 /nfs/dbraw/zinc/75/11/19/561751119.db2.gz JRUMBBNIAMXSAG-WMZOPIPTSA-N 0 0 508.547 3.504 1 30 KHEFRN COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2 ZINC000017654288 561757340 /nfs/dbraw/zinc/75/73/40/561757340.db2.gz UVSSBHHTGKBOOS-LGPRFIRHSA-N 0 0 551.555 3.838 1 30 KHEFRN COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2 ZINC000017654291 561757301 /nfs/dbraw/zinc/75/73/01/561757301.db2.gz UVSSBHHTGKBOOS-ALAKLHEWSA-N 0 0 551.555 3.838 1 30 KHEFRN CC1(C)CC(=O)C(=CNCCN2CCN([C@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)C(=O)C1 ZINC000022808476 561759628 /nfs/dbraw/zinc/75/96/28/561759628.db2.gz OIGWNJHBPGIJOX-LDWYRGJHSA-N 0 0 521.445 3.515 1 30 KHEFRN CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cc1N ZINC000025971675 561763236 /nfs/dbraw/zinc/76/32/36/561763236.db2.gz GANBKJDEISWUIT-MHZLTWQESA-N 0 0 504.656 3.953 1 30 KHEFRN C=CCN(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000025994840 561764986 /nfs/dbraw/zinc/76/49/86/561764986.db2.gz QDRODJQHFZKMRP-MYSYHGOYSA-N 0 0 616.844 3.906 1 30 KHEFRN C=CCN(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000025994847 561764996 /nfs/dbraw/zinc/76/49/96/561764996.db2.gz QDRODJQHFZKMRP-WQOITCGXSA-N 0 0 616.844 3.906 1 30 KHEFRN C=C(C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCC(C)C ZINC000026144978 561767078 /nfs/dbraw/zinc/76/70/78/561767078.db2.gz KJXRVOZIOXGWGD-MNUOIFNESA-N 0 0 588.790 3.628 1 30 KHEFRN C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)NCCC(C)C ZINC000026159605 561768492 /nfs/dbraw/zinc/76/84/92/561768492.db2.gz MTSFYWYUMSFYNX-YDPTYEFTSA-N 0 0 666.864 3.719 1 30 KHEFRN CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)Oc1ccc2[nH]cc(CCNC(=O)OC(C)(C)C)c2c1 ZINC000026170794 561769938 /nfs/dbraw/zinc/76/99/38/561769938.db2.gz KYVFJYBUJJRZOW-SDHOMARFSA-N 0 0 572.703 3.601 1 30 KHEFRN Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)c4ccccc4)C(=O)NO)C3=O)cc2)c2ccccc2n1 ZINC000026172333 561770154 /nfs/dbraw/zinc/77/01/54/561770154.db2.gz OWZWNKSSYNZLEH-VPUSJEBWSA-N 0 0 524.577 3.779 1 30 KHEFRN CCCCC/C=C\C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O ZINC000026173148 561770417 /nfs/dbraw/zinc/77/04/17/561770417.db2.gz JJPYFSVYYQRFTK-BWCUSQEASA-N 0 0 559.052 3.704 1 30 KHEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)NCc2cccc3ccccc32)C(=O)NO)cc1 ZINC000026175336 561770751 /nfs/dbraw/zinc/77/07/51/561770751.db2.gz UXHIXUQPMLHREQ-MUUNZHRXSA-N 0 0 634.711 3.922 1 30 KHEFRN CCCCC/C=C/C(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(=O)/C=C/CCCCC)C(=O)OC(C)(C)C ZINC000026181288 561771851 /nfs/dbraw/zinc/77/18/51/561771851.db2.gz XPQACTZLMOTDSL-JSAVKQRWSA-N 0 0 640.819 3.561 1 30 KHEFRN CCOP(=O)(OCC)N1CCN=C1NN=Cc1c2ccccc2c(C=NNC2=NCCN2)c2ccccc12 ZINC000026188864 561773060 /nfs/dbraw/zinc/77/30/60/561773060.db2.gz ZUYPDFDLQPZXHR-HRTPUDOWSA-N 0 0 534.561 3.652 1 30 KHEFRN CCOC(=O)CSCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C ZINC000026189358 561773206 /nfs/dbraw/zinc/77/32/06/561773206.db2.gz SWSOMMKBTNCOJA-XBQQDWOSSA-N 0 0 554.652 3.671 1 30 KHEFRN O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](C(=O)NO)C1CCC(F)(F)CC1)c1cnc2ccccc2n1 ZINC000026283662 561779424 /nfs/dbraw/zinc/77/94/24/561779424.db2.gz VKGXMQBUCSAHGP-APTRMMRNSA-N 0 0 512.557 3.669 1 30 KHEFRN O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C(=O)NO)C1CCC(F)(F)CC1)c1cnc2ccccc2n1 ZINC000026283668 561779455 /nfs/dbraw/zinc/77/94/55/561779455.db2.gz VKGXMQBUCSAHGP-UCFCWBNQSA-N 0 0 512.557 3.669 1 30 KHEFRN COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(Br)cc2C(=O)NO)cc1 ZINC000026285988 561779826 /nfs/dbraw/zinc/77/98/26/561779826.db2.gz CZYVJSTWDMVAFM-UHFFFAOYSA-N 0 0 506.378 3.676 1 30 KHEFRN CC(C)C[C@H](C=O)NC(=O)[C@@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@@H](CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1 ZINC000026383444 561783687 /nfs/dbraw/zinc/78/36/87/561783687.db2.gz OOEXUWDNTCTJMI-HRHHFINDSA-N 0 0 683.851 3.911 1 30 KHEFRN CC(C)C[C@H](C=O)NC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@@H](CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1 ZINC000026383452 561783860 /nfs/dbraw/zinc/78/38/60/561783860.db2.gz OOEXUWDNTCTJMI-WWDWLDGVSA-N 0 0 683.851 3.911 1 30 KHEFRN CC(C)C[C@@H](C=O)NC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@@H](CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1 ZINC000026383456 561783896 /nfs/dbraw/zinc/78/38/96/561783896.db2.gz OOEXUWDNTCTJMI-VWYPKUQYSA-N 0 0 683.851 3.911 1 30 KHEFRN CC(C)C[C@H](C=O)NC(=O)[C@@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@@H](CCCCCCCCC#N)C1CCCC1 ZINC000026389142 561785317 /nfs/dbraw/zinc/78/53/17/561785317.db2.gz NMKCXXGHQVJDPK-DSNGMDLFSA-N 0 0 563.744 3.528 1 30 KHEFRN CC(C)C[C@H](C=O)NC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@@H](CCCCCCCCC#N)C1CCCC1 ZINC000026389150 561785311 /nfs/dbraw/zinc/78/53/11/561785311.db2.gz NMKCXXGHQVJDPK-DSITVLBTSA-N 0 0 563.744 3.528 1 30 KHEFRN CC(C)C[C@@H](C=O)NC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@@H](CCCCCCCCC#N)C1CCCC1 ZINC000026389152 561785321 /nfs/dbraw/zinc/78/53/21/561785321.db2.gz NMKCXXGHQVJDPK-SDHOMARFSA-N 0 0 563.744 3.528 1 30 KHEFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](Nc3ccc(CC#N)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000026391727 561785931 /nfs/dbraw/zinc/78/59/31/561785931.db2.gz WZXOUYJOIFBGTN-JYVYKJRCSA-N 0 0 500.507 3.989 1 30 KHEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(CC#N)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000026391731 561785981 /nfs/dbraw/zinc/78/59/81/561785981.db2.gz WZXOUYJOIFBGTN-QNMIOERPSA-N 0 0 500.507 3.989 1 30 KHEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCC(Cc3ccccc3)CC2)C(=O)NO)cc1 ZINC000026400240 561788024 /nfs/dbraw/zinc/78/80/24/561788024.db2.gz DFJSXHMDXDMFGS-MUUNZHRXSA-N 0 0 623.728 3.750 1 30 KHEFRN COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)C(=O)NO)c(C)c1C ZINC000026468703 561790083 /nfs/dbraw/zinc/79/00/83/561790083.db2.gz XBFJQKIHALLFRT-HHHXNRCGSA-N 0 0 652.770 3.543 1 30 KHEFRN C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)C(C)=CCC(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OCC(C)C ZINC000026485772 561792420 /nfs/dbraw/zinc/79/24/20/561792420.db2.gz NHJNNLRBLBVYRH-WVTFKXISSA-N 0 0 708.798 3.755 1 30 KHEFRN CC(C)[C@@H](NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1ccccc1 ZINC000026489331 561793060 /nfs/dbraw/zinc/79/30/60/561793060.db2.gz GFQHMUSHJQKECH-MLLQKLAZSA-N 0 0 621.738 3.607 1 30 KHEFRN O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO)OCc1ccccc1 ZINC000026501280 561795620 /nfs/dbraw/zinc/79/56/20/561795620.db2.gz NXIOVRTXRHTPDW-SXOMAYOGSA-N 0 0 539.592 3.720 1 30 KHEFRN O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO)OCc1ccccc1 ZINC000026501283 561795595 /nfs/dbraw/zinc/79/55/95/561795595.db2.gz NXIOVRTXRHTPDW-SVBPBHIXSA-N 0 0 539.592 3.720 1 30 KHEFRN COC(=O)[C@@H]1C(/C=N/NCC(F)(F)F)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 ZINC000026501421 561795588 /nfs/dbraw/zinc/79/55/88/561795588.db2.gz HOAVRBAVUMWJNK-YVVPXMASSA-N 0 0 522.476 3.897 1 30 KHEFRN O=C(NO)c1c(OC2CCOCC2)cccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 ZINC000026503736 561796140 /nfs/dbraw/zinc/79/61/40/561796140.db2.gz JXCJPSURORGUCZ-UHFFFAOYSA-N 0 0 544.548 3.614 1 30 KHEFRN CC[C@@H](C)[C@@H](NCN(Cc1ccc(F)cc1)C(=O)c1cccc(Cl)c1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026505790 561796600 /nfs/dbraw/zinc/79/66/00/561796600.db2.gz WEBCLNFUFRNKRS-UOKFIYJESA-N 0 0 576.094 3.773 1 30 KHEFRN CC[C@@H](C)[C@@H](NCN(Cc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026572226 561798276 /nfs/dbraw/zinc/79/82/76/561798276.db2.gz GIYJXABQNDQEEF-UOKFIYJESA-N 0 0 576.094 3.773 1 30 KHEFRN CC[C@@H](C)[C@@H](NCN(Cc1ccc(F)cc1)C(=O)c1ccc(Br)cc1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026572762 561798387 /nfs/dbraw/zinc/79/83/87/561798387.db2.gz WCPKDGPAXDVWRK-UOKFIYJESA-N 0 0 620.545 3.882 1 30 KHEFRN N#CCNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCC#N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 ZINC000026576780 561800607 /nfs/dbraw/zinc/80/06/07/561800607.db2.gz MXFDAKCCGMVOPP-NWJWHWDBSA-N 0 0 670.770 3.576 1 30 KHEFRN CC[C@@H](C)[C@@H](CN(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])[NH2+]C[C@@H](N)CS ZINC000026578516 561803452 /nfs/dbraw/zinc/80/34/52/561803452.db2.gz MLYOWFLFJBACFK-WZJDRPDSSA-N 0 0 574.857 3.684 1 30 KHEFRN CCN(c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O ZINC000026578834 561803849 /nfs/dbraw/zinc/80/38/49/561803849.db2.gz WWBIGOPFAHCDMX-SYQUUIDJSA-N 0 0 685.865 3.846 1 30 KHEFRN CC(C)N(C(=O)c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O ZINC000026579971 561805338 /nfs/dbraw/zinc/80/53/38/561805338.db2.gz CAOKNTKYVAQYJS-GASGPIRDSA-N 0 0 727.902 3.870 1 30 KHEFRN CCCCCC[C@H]1C(=O)N[C@H](C(=O)NCc2ccccc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO ZINC000026580059 561805445 /nfs/dbraw/zinc/80/54/45/561805445.db2.gz IJYFFYFRXXYYEZ-ZNZIZOMTSA-N 0 0 509.647 3.911 1 30 KHEFRN CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)Nc2cccc3c2Cc2ccccc2-3)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO ZINC000026646677 561807534 /nfs/dbraw/zinc/80/75/34/561807534.db2.gz HZVFDFBSGDKBHI-DLTIGGJNSA-N 0 0 612.727 3.997 1 30 KHEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(=O)NCC1CCCCC1)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000026654953 561809124 /nfs/dbraw/zinc/80/91/24/561809124.db2.gz OBJZIYFSENTWIJ-WYEYVKMPSA-N 0 0 549.705 3.834 1 30 KHEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(=O)NCCC(C)(C)C)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000026656552 561809544 /nfs/dbraw/zinc/80/95/44/561809544.db2.gz BEMYQDIZJDCLPJ-AGCSASOPSA-N 0 0 537.694 3.690 1 30 KHEFRN NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccc(Cl)cc2)CC(=O)NO)cc1 ZINC000026664817 561811032 /nfs/dbraw/zinc/81/10/32/561811032.db2.gz NLAVZJASCRYXPN-SQHAQQRYSA-N 0 0 621.200 3.636 1 30 KHEFRN O=C(C[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO ZINC000026665574 561811173 /nfs/dbraw/zinc/81/11/73/561811173.db2.gz GUZGPOXXYDGIIW-IZLXSDGUSA-N 0 0 509.606 3.938 1 30 KHEFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=CC(=O)C1Oc2ccccc2O1)CCC(N)=O ZINC000026672450 561812860 /nfs/dbraw/zinc/81/28/60/561812860.db2.gz NZYYPELZXDBCJH-GYUIGYMCSA-N 0 0 670.763 3.728 1 30 KHEFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)c1ccco1)CCC(N)=O ZINC000026673663 561813209 /nfs/dbraw/zinc/81/32/09/561813209.db2.gz CCCORKHGXOJWQZ-UIRJMYIBSA-N 0 0 616.715 3.837 1 30 KHEFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)C(C)(C)C)CCC(N)=O ZINC000026674890 561813764 /nfs/dbraw/zinc/81/37/64/561813764.db2.gz AIKKHRGLMLXAEH-AKBJHRGISA-N 0 0 606.764 3.977 1 30 KHEFRN CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1 ZINC000026675184 561813876 /nfs/dbraw/zinc/81/38/76/561813876.db2.gz NGYNURMBAPAHLC-AHKZPQOWSA-N 0 0 541.652 3.594 1 30 KHEFRN CC(C)C[C@H]1C(=O)N2C[C@@H]1CCCCCOc1ccc(cc1)C[C@H]2C(=O)NCCCCCC(=O)NO ZINC000026731782 561816737 /nfs/dbraw/zinc/81/67/37/561816737.db2.gz WYIZVDUQZZZLAR-CAOCKLPOSA-N 0 0 501.668 3.853 1 30 KHEFRN CN(C)c1cccc2c1cccc2S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1 ZINC000026734891 561817304 /nfs/dbraw/zinc/81/73/04/561817304.db2.gz ZRDGYJAMDSHROJ-RPBOFIJWSA-N 0 0 558.745 3.857 1 30 KHEFRN CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1cccc2ccccc21 ZINC000026734935 561817271 /nfs/dbraw/zinc/81/72/71/561817271.db2.gz FCGVXISUYVDDPU-RPWUZVMVSA-N 0 0 515.676 3.791 1 30 KHEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CCCCCC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000026740539 561818038 /nfs/dbraw/zinc/81/80/38/561818038.db2.gz BTEVJJSUCDQJEB-PJRHAEEISA-N 0 0 692.964 3.609 1 30 KHEFRN CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cccc3ccccc32)C(=O)N1 ZINC000026741937 561818300 /nfs/dbraw/zinc/81/83/00/561818300.db2.gz KAJAADJOOYZIPJ-PKTNWEFCSA-N 0 0 531.653 3.937 1 30 KHEFRN O=C(CCCSC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1)NO ZINC000026744055 561818509 /nfs/dbraw/zinc/81/85/09/561818509.db2.gz QJKGXEPSKNSPTA-DEOSSOPVSA-N 0 0 505.640 3.639 1 30 KHEFRN C=CCOC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000026748100 561819158 /nfs/dbraw/zinc/81/91/58/561819158.db2.gz DEENMIVXYSAHMU-JMGYQRAPSA-N 0 0 517.538 3.667 1 30 KHEFRN C#C[C@]1(O)C[C@H]2C(=O)c3c(O)c4ccccc4c(O)c3C(=O)[C@H]2[C@@H](c2cc(OC)c(OC)c(OC)c2)C1 ZINC000026749000 561819387 /nfs/dbraw/zinc/81/93/87/561819387.db2.gz YAHJYDCHORWOAU-CUACGOALSA-N 0 0 502.519 3.830 1 30 KHEFRN COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c(I)c(C)[nH]c4C(=O)C=C35)[nH]c2c(OC)c1OC ZINC000026749551 561819468 /nfs/dbraw/zinc/81/94/68/561819468.db2.gz VPOSHAGURCKUOH-YYUOZPCZSA-N 0 0 559.360 3.929 1 30 KHEFRN O=C(CCCSC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1)NO ZINC000026752039 561819860 /nfs/dbraw/zinc/81/98/60/561819860.db2.gz NUXCLEZHAWOTLK-VWLOTQADSA-N 0 0 505.640 3.716 1 30 KHEFRN COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(c4ccccc4)CC3)cc(Br)cc2C(=O)NO)cc1 ZINC000026817146 561820409 /nfs/dbraw/zinc/82/04/09/561820409.db2.gz JIYWMQDJGOAJMD-UHFFFAOYSA-N 0 0 589.512 3.724 1 30 KHEFRN CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1 ZINC000026817504 561820484 /nfs/dbraw/zinc/82/04/84/561820484.db2.gz SQFNYUCGXSCJGT-UHFFFAOYSA-O 0 0 615.783 3.826 1 30 KHEFRN COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccn2)c2ccccn2)[C@@H](CCSCc2ccccc2)C(=O)NO)cc1 ZINC000026832725 561823312 /nfs/dbraw/zinc/82/33/12/561823312.db2.gz SWRNCXLTVBBIMK-NDEPHWFRSA-N 0 0 635.768 3.579 1 30 KHEFRN COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccn2)c2ccccn2)[C@H](CCSCc2ccccc2)C(=O)NO)cc1 ZINC000026832729 561823304 /nfs/dbraw/zinc/82/33/04/561823304.db2.gz SWRNCXLTVBBIMK-MUUNZHRXSA-N 0 0 635.768 3.579 1 30 KHEFRN COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)[C@@H](CCSCc2ccccc2)C(=O)NO)cc1 ZINC000026834975 561823961 /nfs/dbraw/zinc/82/39/61/561823961.db2.gz ZUICQLWFCKUDMO-VWLOTQADSA-N 0 0 563.742 3.580 1 30 KHEFRN COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)[C@H](CCSCc2ccccc2)C(=O)NO)cc1 ZINC000026834976 561823994 /nfs/dbraw/zinc/82/39/94/561823994.db2.gz ZUICQLWFCKUDMO-RUZDIDTESA-N 0 0 563.742 3.580 1 30 KHEFRN COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O ZINC000026845766 561826485 /nfs/dbraw/zinc/82/64/85/561826485.db2.gz SXNLMATWSYYOQJ-WANVRZSZSA-N 0 0 674.743 3.873 1 30 KHEFRN COC(=O)CCCC=C(c1cc(C#N)c(OC)c(C(=O)OC)c1)c1cc(C#N)c(OC)c(C(=O)OC)c1 ZINC000026850341 561827160 /nfs/dbraw/zinc/82/71/60/561827160.db2.gz KTXLKUASBPHAEE-UHFFFAOYSA-N 0 0 506.511 3.795 1 30 in-vitro KHEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)NCCCCCCNC(=O)CCc1ccc(O)cc1)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000026953594 561829035 /nfs/dbraw/zinc/82/90/35/561829035.db2.gz LRRICCZPJLNFNJ-LMEGHBGNSA-N 0 0 658.833 3.698 1 30 KHEFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OC(C)(C)C(=O)OC(C)(C)C)c1C3 ZINC000026963366 561829780 /nfs/dbraw/zinc/82/97/80/561829780.db2.gz RPZGJBLNHITBDB-WYBYGJTBSA-N 0 0 533.581 3.550 1 30 KHEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@@H](OC(=O)NCCCCCCNC(=O)CCc1ccc(O)cc1)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000026965466 561829959 /nfs/dbraw/zinc/82/99/59/561829959.db2.gz CYSIQFGNOIVXFN-LMEGHBGNSA-N 0 0 658.833 3.698 1 30 KHEFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OCc2ccc([N+](=O)[O-])cc2)c1C3 ZINC000026971358 561830455 /nfs/dbraw/zinc/83/04/55/561830455.db2.gz FDJYTJNAGMSDBM-LTKRGEKMSA-N 0 0 526.505 3.539 1 30 KHEFRN C=CC[C@@H]1/C=C(\C)C[C@H](C)C(=O)OCCCC(C)(C)C(=O)C(=O)N2CCCC[C@H]2C(=O)OCCCOC1=O ZINC000026996671 561833337 /nfs/dbraw/zinc/83/33/37/561833337.db2.gz WOOGGKPFZALELV-GAEWFRHQSA-N 0 0 533.662 3.941 1 30 KHEFRN C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3cccnc3)[C@](C)(OC(C)=O)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OCC(C)C ZINC000027076050 561834225 /nfs/dbraw/zinc/83/42/25/561834225.db2.gz HMHIFUCGHQHPEV-GZKAILIBSA-N 0 0 729.820 3.874 1 30 KHEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCSc1ccccc1 ZINC000027076488 561834246 /nfs/dbraw/zinc/83/42/46/561834246.db2.gz RSJPWXZHCGPBDY-DVECYGJZSA-N 0 0 510.660 3.662 1 30 KHEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCOCc1ccccc1 ZINC000027080995 561834968 /nfs/dbraw/zinc/83/49/68/561834968.db2.gz ZICWKULKLWQFSX-KCWPFWIISA-N 0 0 536.673 3.866 1 30 KHEFRN C=C1[C@H](OCC(C)C)[C@H]2[C@@H](O)[C@](C)(OC(C)=O)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)c1ccccc1 ZINC000027081842 561835176 /nfs/dbraw/zinc/83/51/76/561835176.db2.gz MXWNIKDLZREGBP-QBCYROHTSA-N 0 0 686.795 3.908 1 30 KHEFRN CCCCC1=NC2(CCN(C(=O)[C@H]([NH3+])CS)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000027082207 561835315 /nfs/dbraw/zinc/83/53/15/561835315.db2.gz BMSHADILJXFXJX-HSZRJFAPSA-N 0 0 522.671 3.601 1 30 KHEFRN COc1ccc(C(=O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)NO)CC(C)C)cc1 ZINC000027083118 561835583 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C=C1[C@H](OCC(C)C)[C@H]2[C@@H](OC(C)=O)[C@](C)(O)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)c1ccccc1 ZINC000027088284 561836711 /nfs/dbraw/zinc/83/67/11/561836711.db2.gz ADBZZLYWDFJCGW-QBCYROHTSA-N 0 0 686.795 3.908 1 30 KHEFRN C=CCOC(=O)[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N1 ZINC000027089324 561836951 /nfs/dbraw/zinc/83/69/51/561836951.db2.gz QGSCLMGLRJRKRO-JVVMDBNWSA-N 0 0 704.611 3.575 1 30 KHEFRN CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(C(=O)N2CCN(C(=O)[C@@H]3CS[C@@H](c4cccnc4)N3)CC2)c1 ZINC000027096009 561837966 /nfs/dbraw/zinc/83/79/66/561837966.db2.gz XALVKWZKAICVSZ-XTYSDENYSA-N 0 0 630.771 3.667 1 30 KHEFRN CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(C(=O)N2CCN(C(=O)[C@H]3CS[C@@H](c4cccnc4)N3)CC2)c1 ZINC000027096016 561837997 /nfs/dbraw/zinc/83/79/97/561837997.db2.gz XALVKWZKAICVSZ-IOQTZXSBSA-N 0 0 630.771 3.667 1 30 KHEFRN CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(C(=O)N2CCN(C(=O)[C@@H]3CS[C@H](c4cccnc4)N3)CC2)c1 ZINC000027096024 561837958 /nfs/dbraw/zinc/83/79/58/561837958.db2.gz XALVKWZKAICVSZ-CDRNMMHYSA-N 0 0 630.771 3.667 1 30 KHEFRN CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(C(=O)N2CCN(C(=O)[C@H]3CS[C@H](c4cccnc4)N3)CC2)c1 ZINC000027096036 561837961 /nfs/dbraw/zinc/83/79/61/561837961.db2.gz XALVKWZKAICVSZ-ZJWBEMOTSA-N 0 0 630.771 3.667 1 30 KHEFRN C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@](O)(C1=O)[C@H](O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]12COC(C)=O ZINC000027105787 561840037 /nfs/dbraw/zinc/84/00/37/561840037.db2.gz JVVJQHQBRIQJKT-HZYAOAIPSA-N 0 0 734.795 3.784 1 30 biogenic,in-vitro KHEFRN C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@](O)(C1=O)[C@H](O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]12COC(C)=O ZINC000027105788 561839991 /nfs/dbraw/zinc/83/99/91/561839991.db2.gz JVVJQHQBRIQJKT-YCIKJYQISA-N 0 0 734.795 3.784 1 30 KHEFRN C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@](O)(C1=O)[C@H](O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@]21COC(C)=O ZINC000027105791 561840198 /nfs/dbraw/zinc/84/01/98/561840198.db2.gz JVVJQHQBRIQJKT-VTVMNUQSSA-N 0 0 734.795 3.784 1 30 KHEFRN C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@](O)(C1=O)[C@H](O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]12COC(C)=O ZINC000027105792 561840208 /nfs/dbraw/zinc/84/02/08/561840208.db2.gz JVVJQHQBRIQJKT-BLOFJQAISA-N 0 0 734.795 3.784 1 30 KHEFRN C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@](O)(C1=O)[C@H](OC(C)=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]12CO ZINC000027106408 561840216 /nfs/dbraw/zinc/84/02/16/561840216.db2.gz FGNRGTAPXIKBOC-BLOFJQAISA-N 0 0 734.795 3.784 1 30 KHEFRN C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@](O)(C1=O)[C@H](OC(C)=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@]21CO ZINC000027106411 561840316 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LAAJSIABOCKFOK-NWYALFIFSA-N 0 0 568.404 3.866 1 30 KHEFRN C=CCO[C@H]1[C@H](O)[C@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(I)cc2)[C@H]1OC(C)=O ZINC000027190523 561843392 /nfs/dbraw/zinc/84/33/92/561843392.db2.gz KVWHVPLQMGSTJM-MFKCLSPESA-N 0 0 672.412 3.683 1 30 KHEFRN CCCC(=O)O[C@@H]1[C@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)[C@@H]1OC ZINC000027191708 561843658 /nfs/dbraw/zinc/84/36/58/561843658.db2.gz MGGYVQSCTKUMEB-JELQSWKKSA-N 0 0 674.428 3.907 1 30 KHEFRN C#CCN(Cc1cc2c(cc1Cl)nc(CN1CCC[C@H]1C(=O)OC)n(C)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000027197341 561844487 /nfs/dbraw/zinc/84/44/87/561844487.db2.gz FKQXANKLFGKMMO-LJAQVGFWSA-N 0 0 613.118 3.689 1 30 KHEFRN C#CCN(Cc1cc2c(cc1Cl)nc(CN1CCC(O)CC1)n(C)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000027197350 561844485 /nfs/dbraw/zinc/84/44/85/561844485.db2.gz PFKZEWMJZIFXKQ-UHFFFAOYSA-N 0 0 585.108 3.508 1 30 KHEFRN C#CCN(Cc1cc2c(cc1Cl)nc(CN1CCCCC1)n(C)c2=O)c1ccc(C(=O)NCCCn2cncn2)cc1 ZINC000027198806 561844859 /nfs/dbraw/zinc/84/48/59/561844859.db2.gz HVSXTJDHNJPKFN-UHFFFAOYSA-N 0 0 587.128 3.624 1 30 KHEFRN CC1CCN(S(=O)(=O)c2ccc3c(c2)[C@@H](NC(=NC#N)Nc2ccc(Cl)cc2)[C@H](O)C(C)(C)O3)CC1 ZINC000027200906 561845058 /nfs/dbraw/zinc/84/50/58/561845058.db2.gz PWSKFUFRRGNCKA-PKTZIBPZSA-N 0 0 532.066 3.872 1 30 KHEFRN CC(C)CN(C)S(=O)(=O)c1ccc2c(c1)[C@@H](NC(=NC#N)Nc1ccc(Cl)cc1)[C@H](O)C(C)(C)O2 ZINC000027202907 561845497 /nfs/dbraw/zinc/84/54/97/561845497.db2.gz WEDGPAKKXBRTBP-YADHBBJMSA-N 0 0 520.055 3.728 1 30 KHEFRN CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2cc(C#N)ccc2o1 ZINC000027312890 561851068 /nfs/dbraw/zinc/85/10/68/561851068.db2.gz DQKDHEIGJODGAB-RNXOBYDBSA-N 0 0 573.650 3.965 1 30 KHEFRN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C ZINC000027320162 561852428 /nfs/dbraw/zinc/85/24/28/561852428.db2.gz DTYAYCBNDOFVBM-ROHNOIKCSA-N 0 0 579.804 3.692 1 30 KHEFRN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)N[C@H](CC(C)C)C(=O)OC(C)(C)C ZINC000027320167 561852377 /nfs/dbraw/zinc/85/23/77/561852377.db2.gz DTYAYCBNDOFVBM-RCTAOEEJSA-N 0 0 579.804 3.692 1 30 KHEFRN CC(=O)N1CC[C@H](C(=O)Nc2ccc(COc3ccnc4cc(C(F)(F)F)ccc43)cc2)[C@@H](C(=O)NO)C1 ZINC000027426312 561858431 /nfs/dbraw/zinc/85/84/31/561858431.db2.gz DWPJTZNVLPANSJ-FPOVZHCZSA-N 0 0 530.503 3.761 1 30 KHEFRN Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000027433591 561859770 /nfs/dbraw/zinc/85/97/70/561859770.db2.gz FGMZHMTZHZNKCA-ZEQRLZLVSA-N 0 0 528.565 3.938 1 30 KHEFRN Cc1cc(COc2ccc(NC(=O)[C@H]3CN(C(=O)c4ccco4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000027435413 561859993 /nfs/dbraw/zinc/85/99/93/561859993.db2.gz DENDBTOOZOCPQJ-ZEQRLZLVSA-N 0 0 528.565 3.938 1 30 KHEFRN Cc1cc(OCc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000027435933 561860131 /nfs/dbraw/zinc/86/01/31/561860131.db2.gz RFVBJRNTFIODDG-GMAHTHKFSA-N 0 0 528.565 3.938 1 30 KHEFRN CC#C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1cccc(OC)c1)C(C)C ZINC000027441808 561860806 /nfs/dbraw/zinc/86/08/06/561860806.db2.gz GTTYIAGHYYSSJK-PKTNWEFCSA-N 0 0 517.670 3.624 1 30 KHEFRN C=CCO[C@H]1[C@H](O)[C@H](COS(=O)(=O)c2ccc3ccccc3c2)O[C@@H](Oc2ccc(I)cc2)[C@H]1OC(C)=O ZINC000027517491 561861203 /nfs/dbraw/zinc/86/12/03/561861203.db2.gz DKVQIIPEAOQNLR-PWTLFHGOSA-N 0 0 654.475 3.817 1 30 KHEFRN N#CCNC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000027518769 561862529 /nfs/dbraw/zinc/86/25/29/561862529.db2.gz YVLLKRQOIRVZIR-QFIPXVFZSA-N 0 0 523.374 3.790 1 30 KHEFRN N#C[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)C2CCCCC2)c1 ZINC000027518848 561862660 /nfs/dbraw/zinc/86/26/60/561862660.db2.gz OZBLVNMYMAEYJS-SDHSZQHLSA-N 0 0 504.631 3.560 1 30 KHEFRN N#CCNC(=O)[C@H](Cc1cccc(I)c1)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000027519525 561863171 /nfs/dbraw/zinc/86/31/71/561863171.db2.gz NXANOXJKXHSANJ-QFIPXVFZSA-N 0 0 523.374 3.790 1 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1 30 KHEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CSc2ccc(C)cc2)C(=O)NO)cc1 ZINC000028239969 561910404 /nfs/dbraw/zinc/91/04/04/561910404.db2.gz DFTVRGOBIBLALD-JOCHJYFZSA-N 0 0 530.624 3.590 1 30 KHEFRN COc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2cccs2)C(=O)NO)cc1 ZINC000028240614 561910340 /nfs/dbraw/zinc/91/03/40/561910340.db2.gz PNSZBGOVYRQMPV-HXUWFJFHSA-N 0 0 525.446 3.827 1 30 KHEFRN COc1ccc(S(=O)(=O)N(Cc2cccc(Br)c2)[C@H](Cc2cccs2)C(=O)NO)cc1 ZINC000028241809 561910476 /nfs/dbraw/zinc/91/04/76/561910476.db2.gz ITIHIGZSRQMLMP-HXUWFJFHSA-N 0 0 525.446 3.827 1 30 KHEFRN CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@H](C=O)Cc1ccc(O)cc1 ZINC000028331978 561912801 /nfs/dbraw/zinc/91/28/01/561912801.db2.gz DZFIWZFBLUWJSU-APGVRMINSA-N 0 0 595.696 3.588 1 30 in-vivo KHEFRN CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@@H](C=O)Cc1ccc(O)cc1 ZINC000028331986 561912850 /nfs/dbraw/zinc/91/28/50/561912850.db2.gz DZFIWZFBLUWJSU-PDJGWCFMSA-N 0 0 595.696 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C=CCN1CC[C@H](C(=O)NO)[C@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000028371840 561918465 /nfs/dbraw/zinc/91/84/65/561918465.db2.gz PGTJOSSSBWAALE-OFVILXPXSA-N 0 0 509.628 3.525 1 30 KHEFRN C=CCN1CC[C@H](C(=O)NO)[C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000028371847 561918488 /nfs/dbraw/zinc/91/84/88/561918488.db2.gz PGTJOSSSBWAALE-BWKNWUBXSA-N 0 0 509.628 3.525 1 30 KHEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CCN(C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028375430 561919059 /nfs/dbraw/zinc/91/90/59/561919059.db2.gz IFZNBBFLMYGGPO-CPJSRVTESA-N 0 0 511.644 3.748 1 30 KHEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CCN(C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028375438 561919119 /nfs/dbraw/zinc/91/91/19/561919119.db2.gz IFZNBBFLMYGGPO-NLFFAJNJSA-N 0 0 511.644 3.748 1 30 KHEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCN(C(C)C)C3)cc2)c2ccccc2n1 ZINC000028378027 561919539 /nfs/dbraw/zinc/91/95/39/561919539.db2.gz AENHIDVKFOYIJJ-MHZLTWQESA-N 0 0 511.644 3.892 1 30 KHEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCN(C(C)C)C3)cc2)c2ccccc2n1 ZINC000028378033 561919565 /nfs/dbraw/zinc/91/95/65/561919565.db2.gz AENHIDVKFOYIJJ-HHHXNRCGSA-N 0 0 511.644 3.892 1 30 KHEFRN COc1ccc(N(C(=O)Nc2cccc(C#N)c2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028390689 561922193 /nfs/dbraw/zinc/92/21/93/561922193.db2.gz HVXAUMDPMOJYKW-NRFANRHFSA-N 0 0 567.650 3.968 1 30 KHEFRN COc1ccc(N(C(=O)Nc2cccc(C#N)c2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028390695 561922264 /nfs/dbraw/zinc/92/22/64/561922264.db2.gz HVXAUMDPMOJYKW-OAQYLSRUSA-N 0 0 567.650 3.968 1 30 KHEFRN COc1ccc2c(c1)c(CC(=O)Nc1nc(CC(=O)NO)cs1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000028397267 561923323 /nfs/dbraw/zinc/92/33/23/561923323.db2.gz GQHRTCCSXOZSDH-UHFFFAOYSA-N 0 0 512.975 3.986 1 30 KHEFRN C=CCN1C(=O)NC(c2ccc(I)cc2)(c2ccc(I)cc2)C1=O ZINC000028471252 561927008 /nfs/dbraw/zinc/92/70/08/561927008.db2.gz YEWKIZMKNASFIA-UHFFFAOYSA-N 0 0 544.130 3.877 1 30 KHEFRN C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2I)nc2c1ncnc2N ZINC000028474289 561927598 /nfs/dbraw/zinc/92/75/98/561927598.db2.gz PPZANJSDICUEGU-UHFFFAOYSA-N 0 0 525.372 3.604 1 30 KHEFRN C=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 ZINC000028524086 561930645 /nfs/dbraw/zinc/93/06/45/561930645.db2.gz RSSNLFLUKCTDAS-SYCKHFQVSA-N 0 0 500.632 3.859 1 30 KHEFRN N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(S(=O)(=O)c2ccccc2)cc1 ZINC000028529956 561934469 /nfs/dbraw/zinc/93/44/69/561934469.db2.gz LKGGTYHCRPVGHW-UHFFFAOYSA-N 0 0 514.611 3.822 1 30 KHEFRN C=C(Br)C(=O)Nc1ccc2oc(C(=O)NCCNC(=O)c3cc(OC[C@@]4(c5ccccc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028530353 561934768 /nfs/dbraw/zinc/93/47/68/561934768.db2.gz ASFZCIWKZZBEIP-WJOKGBTCSA-N 0 0 662.497 3.951 1 30 KHEFRN C=C(Br)C(=O)Nc1ccc2oc(C(=O)NCCNC(=O)c3cc(OC[C@]4(c5ccccc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028530355 561934803 /nfs/dbraw/zinc/93/48/03/561934803.db2.gz ASFZCIWKZZBEIP-HKBQPEDESA-N 0 0 662.497 3.951 1 30 KHEFRN C=C(Br)C(=O)Nc1ccc2[nH]c(C(=O)NCCNC(=O)c3cc(OC[C@@]4(c5ccccc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028530357 561934771 /nfs/dbraw/zinc/93/47/71/561934771.db2.gz VFMXCZFBJDGEGI-WJOKGBTCSA-N 0 0 661.513 3.686 1 30 KHEFRN C=C(Br)C(=O)Nc1ccc2[nH]c(C(=O)NCCNC(=O)c3cc(OC[C@]4(c5ccccc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028530360 561934761 /nfs/dbraw/zinc/93/47/61/561934761.db2.gz VFMXCZFBJDGEGI-HKBQPEDESA-N 0 0 661.513 3.686 1 30 KHEFRN C=C(Br)C(=O)Nc1ccc2c(cc(C(=O)NCCNC(=O)c3cc(OC[C@@]4(c5ccccc5)CC(=C)C(=O)O4)nn3C)n2C)c1 ZINC000028530835 561935048 /nfs/dbraw/zinc/93/50/48/561935048.db2.gz ZKNYYGHXMBDTJV-JGCGQSQUSA-N 0 0 675.540 3.696 1 30 KHEFRN C=C(Br)C(=O)Nc1ccc2c(cc(C(=O)NCCNC(=O)c3cc(OC[C@]4(c5ccccc5)CC(=C)C(=O)O4)nn3C)n2C)c1 ZINC000028530838 561935046 /nfs/dbraw/zinc/93/50/46/561935046.db2.gz ZKNYYGHXMBDTJV-YTTGMZPUSA-N 0 0 675.540 3.696 1 30 KHEFRN O=C([N-]S(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000028568790 561937403 /nfs/dbraw/zinc/93/74/03/561937403.db2.gz UKYYFKDMDRZTMY-UHFFFAOYSA-N 0 0 541.655 3.902 1 30 KHEFRN COc1ccc2c(c1)c(CC(=O)N1CCC[C@@H]1C(=O)NCCS)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000028568808 561937525 /nfs/dbraw/zinc/93/75/25/561937525.db2.gz IZAZTPSTVUGBQO-HSZRJFAPSA-N 0 0 514.047 3.880 1 30 KHEFRN COc1ccc2c(c1)c(CC(=O)N1CCC[C@H]1C(=O)NCCS)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000028568809 561937536 /nfs/dbraw/zinc/93/75/36/561937536.db2.gz IZAZTPSTVUGBQO-QHCPKHFHSA-N 0 0 514.047 3.880 1 30 KHEFRN COc1cc2c(cc1OC)[C@H](CNC(=O)c1cccs1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028569504 561938176 /nfs/dbraw/zinc/93/81/76/561938176.db2.gz OWRRSFYOQTZXAY-ZKJUIWOMSA-N 0 0 574.703 3.984 1 30 KHEFRN COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028569741 561938308 /nfs/dbraw/zinc/93/83/08/561938308.db2.gz PPJDFMVPWWQVFI-QFQWMCLKSA-N 0 0 568.674 3.922 1 30 KHEFRN CCOC(=O)[C@@H](CS)NC(=O)[C@@H]1CCCN1C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 ZINC000028569838 561938346 /nfs/dbraw/zinc/93/83/46/561938346.db2.gz PDKFGJWETZORMY-NOZRDPDXSA-N 0 0 586.110 3.811 1 30 KHEFRN CCOC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 ZINC000028569839 561938343 /nfs/dbraw/zinc/93/83/43/561938343.db2.gz PDKFGJWETZORMY-ZCYQVOJMSA-N 0 0 586.110 3.811 1 30 KHEFRN CCOC(=O)[C@@H](CS)NC(=O)[C@H]1CCCN1C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 ZINC000028569840 561938383 /nfs/dbraw/zinc/93/83/83/561938383.db2.gz PDKFGJWETZORMY-ILBGXUMGSA-N 0 0 586.110 3.811 1 30 KHEFRN CCOC(=O)[C@H](CS)NC(=O)[C@H]1CCCN1C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 ZINC000028569841 561938385 /nfs/dbraw/zinc/93/83/85/561938385.db2.gz PDKFGJWETZORMY-UKILVPOCSA-N 0 0 586.110 3.811 1 30 KHEFRN COc1cc2c(cc1OC)[C@H](COC(=O)c1cccnc1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028569987 561938472 /nfs/dbraw/zinc/93/84/72/561938472.db2.gz DTONGNKRBZAYJD-JCMDPMDQSA-N 0 0 570.646 3.744 1 30 KHEFRN COc1ccc(CCNC(=O)/C(Cc2cc(Br)c(OCCC[NH3+])c(Br)c2)=N\[O-])cc1 ZINC000028570242 561938627 /nfs/dbraw/zinc/93/86/27/561938627.db2.gz DAUIXBLIBSXXAI-XHPQRKPJSA-N 0 0 543.256 3.679 1 30 KHEFRN COc1cc2c(cc1OC)[C@H](COC(=O)c1ccco1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028570324 561938695 /nfs/dbraw/zinc/93/86/95/561938695.db2.gz QPTPJGJHSKAVHD-ZKJUIWOMSA-N 0 0 559.619 3.942 1 30 KHEFRN COc1cc2c(cc1OC)[C@H](COC(=O)c1ccccn1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028570325 561938746 /nfs/dbraw/zinc/93/87/46/561938746.db2.gz DIZXTCGNGJOBKH-JCMDPMDQSA-N 0 0 570.646 3.744 1 30 KHEFRN [NH3+]CCCOc1c(Br)cc(C/C(=N/[O-])C(=O)NCCc2ccccc2)cc1Br ZINC000028570391 561938726 /nfs/dbraw/zinc/93/87/26/561938726.db2.gz LWSZHOWUPYXVCV-BWAHOGKJSA-N 0 0 513.230 3.671 1 30 KHEFRN [NH3+]CCCOc1c(Br)cc(Br)cc1C/C(=N/[O-])C(=O)NCCc1ccccc1 ZINC000028570499 561938872 /nfs/dbraw/zinc/93/88/72/561938872.db2.gz HXOWKHUELXPCFN-BWAHOGKJSA-N 0 0 513.230 3.671 1 30 KHEFRN COc1ccc(CCNC(=O)/C(Cc2cc(Br)cc(Br)c2OCCC[NH3+])=N\[O-])cc1 ZINC000028570500 561938917 /nfs/dbraw/zinc/93/89/17/561938917.db2.gz WXGCFYMBAFKVBR-XHPQRKPJSA-N 0 0 543.256 3.679 1 30 KHEFRN COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccco1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028570584 561938900 /nfs/dbraw/zinc/93/89/00/561938900.db2.gz FMCCWFYXYCKMGS-ZKJUIWOMSA-N 0 0 558.635 3.515 1 30 KHEFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/C(=O)c4cccc5ccccc54)CC3)c(F)c2)C(=O)O1 ZINC000028571565 561939389 /nfs/dbraw/zinc/93/93/89/561939389.db2.gz XMXSVIDHIHQDJP-RGPPVUSESA-N 0 0 544.583 3.528 1 30 KHEFRN COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccc([N+](=O)[O-])cc1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028572090 561939763 /nfs/dbraw/zinc/93/97/63/561939763.db2.gz VALCDMJYSYQVLE-QFQWMCLKSA-N 0 0 613.671 3.831 1 30 KHEFRN O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028604484 561940654 /nfs/dbraw/zinc/94/06/54/561940654.db2.gz QPAWJEUEFKFVRF-HSZRJFAPSA-N 0 0 500.555 3.650 1 30 KHEFRN O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028604485 561940670 /nfs/dbraw/zinc/94/06/70/561940670.db2.gz QPAWJEUEFKFVRF-QHCPKHFHSA-N 0 0 500.555 3.650 1 30 KHEFRN CCC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1 ZINC000028636911 561941483 /nfs/dbraw/zinc/94/14/83/561941483.db2.gz XMAZUULAIZPAJR-UHFFFAOYSA-N 0 0 535.460 3.555 1 30 KHEFRN CC(=O)O/C=N/C(=C\c1ccc(OC(C)=O)c(OC(C)=O)c1)C(=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)/N=C/OC(C)=O ZINC000028638938 561942408 /nfs/dbraw/zinc/94/24/08/561942408.db2.gz MGWPABDVHGACMQ-YAKFCUJNSA-N 0 0 608.556 3.953 1 30 KHEFRN C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCNC(=O)OCc3ccccc3)(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000028644017 561944253 /nfs/dbraw/zinc/94/42/53/561944253.db2.gz QAQCXKLTKKEAHI-PBRXLXQASA-N 0 0 515.647 3.792 1 30 KHEFRN C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCNC(=O)OCc3ccccc3)(CC[C@@H]2C)[C@@H](C)[C@@H]1O ZINC000028644019 561944256 /nfs/dbraw/zinc/94/42/56/561944256.db2.gz QAQCXKLTKKEAHI-VMHOMWNZSA-N 0 0 515.647 3.792 1 30 KHEFRN C#CCCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(N)=O ZINC000028650741 561946055 /nfs/dbraw/zinc/94/60/55/561946055.db2.gz BRWIYXLUWTZWGU-FHPPVMIHSA-N 0 0 703.925 3.827 1 30 KHEFRN C#CCCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(N)=O ZINC000028650745 561946044 /nfs/dbraw/zinc/94/60/44/561946044.db2.gz BRWIYXLUWTZWGU-OMTOIWJMSA-N 0 0 703.925 3.827 1 30 KHEFRN C#CCCCC[C@@H](C)C[C@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(N)=O ZINC000028650749 561946046 /nfs/dbraw/zinc/94/60/46/561946046.db2.gz BRWIYXLUWTZWGU-UNZHGPQASA-N 0 0 703.925 3.827 1 30 KHEFRN C#CCCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(N)=O ZINC000028650753 561946047 /nfs/dbraw/zinc/94/60/47/561946047.db2.gz BRWIYXLUWTZWGU-DDWWDPISSA-N 0 0 703.925 3.827 1 30 KHEFRN C#CCCCC[C@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C)C(C)C ZINC000028650760 561946051 /nfs/dbraw/zinc/94/60/51/561946051.db2.gz LFBMRFDBJDFLTN-QDNWXXHKSA-N 0 0 653.909 3.820 1 30 in-vitro KHEFRN COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)C5CCC5)CC4)c(C)c3)c2c1 ZINC000028706314 561949587 /nfs/dbraw/zinc/94/95/87/561949587.db2.gz ARONTHZOHQBYDZ-UHFFFAOYSA-N 0 0 541.652 3.966 1 30 KHEFRN CNC(=O)c1cccc(Oc2ccc(Nc3ncnc4ccc(C#CCNC(=O)COC)cc43)cc2C)c1 ZINC000028706333 561949591 /nfs/dbraw/zinc/94/95/91/561949591.db2.gz OJQDSNSDUVKDNP-UHFFFAOYSA-N 0 0 509.566 3.948 1 30 KHEFRN CNC(=O)c1ccc(Oc2ccc(Nc3ncnc4ccc(C#CCNC(=O)COC)cc43)cc2C)cc1 ZINC000028706347 561949577 /nfs/dbraw/zinc/94/95/77/561949577.db2.gz PULRNRPEJMZPQI-UHFFFAOYSA-N 0 0 509.566 3.948 1 30 KHEFRN C=C1[C@H]2C[C@@H]3C[C@H](OC(=O)c4cccnc4)C(C)=C([C@@H]3C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O ZINC000028709943 561950839 /nfs/dbraw/zinc/95/08/39/561950839.db2.gz WRJUQHMCRGSVBO-UNJVFXQRSA-N 0 0 569.651 3.722 1 30 KHEFRN CCCCC[C@@H](O)C#Cc1cn(CC=C2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O ZINC000028711152 561951765 /nfs/dbraw/zinc/95/17/65/561951765.db2.gz KFMDIGKUSPOPHX-CZSIZBGPSA-N 0 0 556.615 3.915 1 30 KHEFRN CCCCC[C@H](O)C#Cc1cn(CC=C2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O ZINC000028711153 561951757 /nfs/dbraw/zinc/95/17/57/561951757.db2.gz KFMDIGKUSPOPHX-QUCUAOCBSA-N 0 0 556.615 3.915 1 30 KHEFRN C#CCCCC#Cc1cn(CC=C2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O ZINC000028711154 561951725 /nfs/dbraw/zinc/95/17/25/561951725.db2.gz CIKXFAYLKLZDAP-ITYLOYPMSA-N 0 0 522.557 3.778 1 30 KHEFRN Oc1ccc(/C=N/c2ccc(N3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712545 561953221 /nfs/dbraw/zinc/95/32/21/561953221.db2.gz RNPNHXFAGPALMU-UNPDLACLSA-N 0 0 518.568 3.723 1 30 KHEFRN Oc1ccc(/C=N/c2ccc(N3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712546 561953232 /nfs/dbraw/zinc/95/32/32/561953232.db2.gz RNPNHXFAGPALMU-FIAFYXTNSA-N 0 0 518.568 3.723 1 30 KHEFRN COc1cccc(/C=N/c2ccc(N3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1O ZINC000028712547 561953214 /nfs/dbraw/zinc/95/32/14/561953214.db2.gz KNXSXPSMKSCDFL-DGJBIAEHSA-N 0 0 548.594 3.731 1 30 KHEFRN COc1cccc(/C=N/c2ccc(N3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1O ZINC000028712548 561953235 /nfs/dbraw/zinc/95/32/35/561953235.db2.gz KNXSXPSMKSCDFL-JRAYHQQOSA-N 0 0 548.594 3.731 1 30 KHEFRN O[C@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc4c(c3)OCO4)cc2)CC1)c1ccc(F)cc1F ZINC000028712549 561953156 /nfs/dbraw/zinc/95/31/56/561953156.db2.gz OHRSVOXNASVQBV-OMXQGPCMSA-N 0 0 546.578 3.746 1 30 KHEFRN O[C@@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc4c(c3)OCO4)cc2)CC1)c1ccc(F)cc1F ZINC000028712550 561953193 /nfs/dbraw/zinc/95/31/93/561953193.db2.gz OHRSVOXNASVQBV-OUCMQKLPSA-N 0 0 546.578 3.746 1 30 KHEFRN O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712555 561953224 /nfs/dbraw/zinc/95/32/24/561953224.db2.gz QHXYZIDNGIYEPZ-FIAFYXTNSA-N 0 0 547.566 3.925 1 30 KHEFRN O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712556 561953201 /nfs/dbraw/zinc/95/32/01/561953201.db2.gz QHXYZIDNGIYEPZ-UNPDLACLSA-N 0 0 547.566 3.925 1 30 KHEFRN O=[N+]([O-])c1cccc(/C=N/c2ccc(N3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1 ZINC000028712557 561953237 /nfs/dbraw/zinc/95/32/37/561953237.db2.gz OBKMUNWAXSNEIX-FIAFYXTNSA-N 0 0 547.566 3.925 1 30 KHEFRN O=[N+]([O-])c1cccc(/C=N/c2ccc(N3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1 ZINC000028712558 561953239 /nfs/dbraw/zinc/95/32/39/561953239.db2.gz OBKMUNWAXSNEIX-UNPDLACLSA-N 0 0 547.566 3.925 1 30 KHEFRN CCCCOc1ccc([C@H](C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000028766251 561959697 /nfs/dbraw/zinc/95/96/97/561959697.db2.gz GDFUVGWVNSHWCO-KMDXXIMOSA-N 0 0 556.685 3.598 1 30 KHEFRN CCCCOc1ccc([C@@H](C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000028766253 561959707 /nfs/dbraw/zinc/95/97/07/561959707.db2.gz GDFUVGWVNSHWCO-HJOGWXRNSA-N 0 0 556.685 3.598 1 30 KHEFRN COc1ccc([C@H](O)COCCOC[C@H](O)C#CCCCCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)cc1 ZINC000028768430 561960269 /nfs/dbraw/zinc/96/02/69/561960269.db2.gz BRWCRLFLDKGVQN-CDRKEARJSA-N 0 0 518.647 3.768 1 30 KHEFRN COc1ccc([C@H](O)COCCOC[C@H](O)C#CCCCCCCC[C@@H]2C[C@H](CC(C)=O)C(=O)O2)cc1 ZINC000028768432 561960274 /nfs/dbraw/zinc/96/02/74/561960274.db2.gz BRWCRLFLDKGVQN-PAVXMLEDSA-N 0 0 518.647 3.768 1 30 KHEFRN COc1ccc([C@@H](O)COCCOC[C@@H](O)C#CCCCCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)cc1 ZINC000028769411 561960879 /nfs/dbraw/zinc/96/08/79/561960879.db2.gz BRWCRLFLDKGVQN-PSXRRJEGSA-N 0 0 518.647 3.768 1 30 KHEFRN COc1ccc([C@@H](O)COCCOC[C@@H](O)C#CCCCCCCC[C@@H]2C[C@H](CC(C)=O)C(=O)O2)cc1 ZINC000028769413 561960820 /nfs/dbraw/zinc/96/08/20/561960820.db2.gz BRWCRLFLDKGVQN-KWNVVKLJSA-N 0 0 518.647 3.768 1 30 KHEFRN CN(CCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1)C(=O)OC(C)(C)C ZINC000028814933 561961890 /nfs/dbraw/zinc/96/18/90/561961890.db2.gz MZXFETLFKWQOKV-DEOSSOPVSA-N 0 0 579.727 3.566 1 30 KHEFRN CN(CCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1)C(=O)OC(C)(C)C ZINC000028814935 561961866 /nfs/dbraw/zinc/96/18/66/561961866.db2.gz MZXFETLFKWQOKV-XMMPIXPASA-N 0 0 579.727 3.566 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(CCCCNC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814956 561961881 /nfs/dbraw/zinc/96/18/81/561961881.db2.gz XRSIAUCVCRLCBB-DEOSSOPVSA-N 0 0 579.727 3.614 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(CCCCNC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814958 561961850 /nfs/dbraw/zinc/96/18/50/561961850.db2.gz XRSIAUCVCRLCBB-XMMPIXPASA-N 0 0 579.727 3.614 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814978 561961823 /nfs/dbraw/zinc/96/18/23/561961823.db2.gz FQLPAFFYSWNCAX-SANMLTNESA-N 0 0 605.765 3.956 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814980 561961784 /nfs/dbraw/zinc/96/17/84/561961784.db2.gz FQLPAFFYSWNCAX-AREMUKBSSA-N 0 0 605.765 3.956 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(CCn2ccc3ccccc32)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815047 561961951 /nfs/dbraw/zinc/96/19/51/561961951.db2.gz PXJNACPEASOODA-SANMLTNESA-N 0 0 551.676 3.964 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(CCn2ccc3ccccc32)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815049 561961962 /nfs/dbraw/zinc/96/19/62/561961962.db2.gz PXJNACPEASOODA-AREMUKBSSA-N 0 0 551.676 3.964 1 30 KHEFRN C/C=C/C=C\C=C\CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815069 561962007 /nfs/dbraw/zinc/96/20/07/561962007.db2.gz USQOLORILCFTQR-GDIYQCPRSA-N 0 0 514.655 3.997 1 30 KHEFRN C/C=C/C=C\C=C\CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815070 561961969 /nfs/dbraw/zinc/96/19/69/561961969.db2.gz USQOLORILCFTQR-IRFBTLJSSA-N 0 0 514.655 3.997 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815072 561961984 /nfs/dbraw/zinc/96/19/84/561961984.db2.gz FKWNQHWQGYBESV-DEOSSOPVSA-N 0 0 516.602 3.648 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(Cc2ccc(F)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815074 561961937 /nfs/dbraw/zinc/96/19/37/561961937.db2.gz FKWNQHWQGYBESV-XMMPIXPASA-N 0 0 516.602 3.648 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(Cc2ccccc2F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815076 561962087 /nfs/dbraw/zinc/96/20/87/561962087.db2.gz DZAVBOAFQFAQFE-QHCPKHFHSA-N 0 0 516.602 3.648 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(Cc2ccccc2F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815078 561962133 /nfs/dbraw/zinc/96/21/33/561962133.db2.gz DZAVBOAFQFAQFE-HSZRJFAPSA-N 0 0 516.602 3.648 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(CCc2ccc(F)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815084 561962071 /nfs/dbraw/zinc/96/20/71/561962071.db2.gz NEBUIIHSAABVNM-VWLOTQADSA-N 0 0 530.629 3.691 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(CCc2ccc(F)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815086 561962143 /nfs/dbraw/zinc/96/21/43/561962143.db2.gz NEBUIIHSAABVNM-RUZDIDTESA-N 0 0 530.629 3.691 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(CCc2ccccc2F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815088 561962109 /nfs/dbraw/zinc/96/21/09/561962109.db2.gz PSGTZLRGOZOLCR-DEOSSOPVSA-N 0 0 530.629 3.691 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(CCc2ccccc2F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815090 561962115 /nfs/dbraw/zinc/96/21/15/561962115.db2.gz PSGTZLRGOZOLCR-XMMPIXPASA-N 0 0 530.629 3.691 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(Cc2cccc(-n3cccn3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815105 561962141 /nfs/dbraw/zinc/96/21/41/561962141.db2.gz BJPQKCLQXXUYAV-MHZLTWQESA-N 0 0 564.675 3.695 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(Cc2cccc(-n3cccn3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815107 561962135 /nfs/dbraw/zinc/96/21/35/561962135.db2.gz BJPQKCLQXXUYAV-HHHXNRCGSA-N 0 0 564.675 3.695 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(Cc2cccc3nsnc32)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815121 561962147 /nfs/dbraw/zinc/96/21/47/561962147.db2.gz SFKUCCKSABMRRS-QFIPXVFZSA-N 0 0 556.677 3.514 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(Cc2cccc3nsnc32)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815123 561962123 /nfs/dbraw/zinc/96/21/23/561962123.db2.gz SFKUCCKSABMRRS-JOCHJYFZSA-N 0 0 556.677 3.514 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(Cc2ccccc2C(F)(F)F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815278 561962273 /nfs/dbraw/zinc/96/22/73/561962273.db2.gz SKWRMBDDNSMMMD-QFIPXVFZSA-N 0 0 569.613 3.866 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815280 561962239 /nfs/dbraw/zinc/96/22/39/561962239.db2.gz SKWRMBDDNSMMMD-JOCHJYFZSA-N 0 0 569.613 3.866 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(CCc2ccccc2C(F)(F)F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815290 561962367 /nfs/dbraw/zinc/96/23/67/561962367.db2.gz SCZWHGBTVSQMCI-QHCPKHFHSA-N 0 0 583.640 3.909 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(CCc2ccccc2C(F)(F)F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815292 561962377 /nfs/dbraw/zinc/96/23/77/561962377.db2.gz SCZWHGBTVSQMCI-HSZRJFAPSA-N 0 0 583.640 3.909 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccc3)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815378 561962562 /nfs/dbraw/zinc/96/25/62/561962562.db2.gz CYQDGMVWSMVIJI-MHZLTWQESA-N 0 0 566.691 3.638 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccc3)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815380 561962554 /nfs/dbraw/zinc/96/25/54/561962554.db2.gz CYQDGMVWSMVIJI-HHHXNRCGSA-N 0 0 566.691 3.638 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(Cc2cc3nsnc3cc2Cl)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815389 561962547 /nfs/dbraw/zinc/96/25/47/561962547.db2.gz SSMOKOFZJFZICX-FQEVSTJZSA-N 0 0 594.126 3.506 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(Cc2cc3nsnc3cc2Cl)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815391 561962606 /nfs/dbraw/zinc/96/26/06/561962606.db2.gz SSMOKOFZJFZICX-HXUWFJFHSA-N 0 0 594.126 3.506 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(Cc2ncoc2-c2ccccc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815403 561962566 /nfs/dbraw/zinc/96/25/66/561962566.db2.gz XNJIXXKCUJUHEP-DEOSSOPVSA-N 0 0 568.663 3.503 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(Cc2ncoc2-c2ccccc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815405 561962539 /nfs/dbraw/zinc/96/25/39/561962539.db2.gz XNJIXXKCUJUHEP-XMMPIXPASA-N 0 0 568.663 3.503 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc(S(=O)(=O)c3ccccc3)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815432 561962653 /nfs/dbraw/zinc/96/26/53/561962653.db2.gz DYLYCECYDAFZGE-MHZLTWQESA-N 0 0 641.779 3.680 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc(S(=O)(=O)c3ccccc3)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815434 561962615 /nfs/dbraw/zinc/96/26/15/561962615.db2.gz DYLYCECYDAFZGE-HHHXNRCGSA-N 0 0 641.779 3.680 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)C(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815462 561962671 /nfs/dbraw/zinc/96/26/71/561962671.db2.gz CELUTJFWLRRYCZ-SANMLTNESA-N 0 0 589.766 3.594 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)C(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815464 561962621 /nfs/dbraw/zinc/96/26/21/561962621.db2.gz CELUTJFWLRRYCZ-AREMUKBSSA-N 0 0 589.766 3.594 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)CC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815466 561962657 /nfs/dbraw/zinc/96/26/57/561962657.db2.gz OEAYYCBXEABVGK-MHZLTWQESA-N 0 0 603.793 3.984 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)CC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815468 561962636 /nfs/dbraw/zinc/96/26/36/561962636.db2.gz OEAYYCBXEABVGK-HHHXNRCGSA-N 0 0 603.793 3.984 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)C3CCCC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815478 561962721 /nfs/dbraw/zinc/96/27/21/561962721.db2.gz ONAJFUQOQJDVTD-NDEPHWFRSA-N 0 0 601.777 3.738 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)C3CCCC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815480 561962691 /nfs/dbraw/zinc/96/26/91/561962691.db2.gz ONAJFUQOQJDVTD-MUUNZHRXSA-N 0 0 601.777 3.738 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)c3ccccc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815500 561962683 /nfs/dbraw/zinc/96/26/83/561962683.db2.gz JNXBREYWTYTYFQ-LJAQVGFWSA-N 0 0 609.756 3.861 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)c3ccccc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815502 561962836 /nfs/dbraw/zinc/96/28/36/561962836.db2.gz JNXBREYWTYTYFQ-GDLZYMKVSA-N 0 0 609.756 3.861 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)c3cccs3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815516 561962851 /nfs/dbraw/zinc/96/28/51/561962851.db2.gz RPKARJYRDCZMGE-SANMLTNESA-N 0 0 615.785 3.923 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)c3cccs3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815518 561962813 /nfs/dbraw/zinc/96/28/13/561962813.db2.gz RPKARJYRDCZMGE-AREMUKBSSA-N 0 0 615.785 3.923 1 30 KHEFRN CC(C)OC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815536 561962808 /nfs/dbraw/zinc/96/28/08/561962808.db2.gz IUJQRRMVCBZZFE-SANMLTNESA-N 0 0 591.738 3.566 1 30 KHEFRN CC(C)OC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815538 561962839 /nfs/dbraw/zinc/96/28/39/561962839.db2.gz IUJQRRMVCBZZFE-AREMUKBSSA-N 0 0 591.738 3.566 1 30 KHEFRN CC(C)COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815540 561962834 /nfs/dbraw/zinc/96/28/34/561962834.db2.gz KMDYZZOYCZPGES-MHZLTWQESA-N 0 0 605.765 3.814 1 30 KHEFRN CC(C)COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815542 561962843 /nfs/dbraw/zinc/96/28/43/561962843.db2.gz KMDYZZOYCZPGES-HHHXNRCGSA-N 0 0 605.765 3.814 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)OCC(F)(F)F)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815544 561962855 /nfs/dbraw/zinc/96/28/55/561962855.db2.gz KJNABMMZXMLVKJ-DEOSSOPVSA-N 0 0 631.681 3.720 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)OCC(F)(F)F)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815546 561962861 /nfs/dbraw/zinc/96/28/61/561962861.db2.gz KJNABMMZXMLVKJ-XMMPIXPASA-N 0 0 631.681 3.720 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)NC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815585 561962972 /nfs/dbraw/zinc/96/29/72/561962972.db2.gz LDBYXCQZTVQWKV-SANMLTNESA-N 0 0 604.781 3.529 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)NC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815587 561962967 /nfs/dbraw/zinc/96/29/67/561962967.db2.gz LDBYXCQZTVQWKV-AREMUKBSSA-N 0 0 604.781 3.529 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)N3CCCCC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815596 561962934 /nfs/dbraw/zinc/96/29/34/561962934.db2.gz NFULUWAVYXMAQZ-NDEPHWFRSA-N 0 0 616.792 3.627 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)N3CCCCC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815598 561962909 /nfs/dbraw/zinc/96/29/09/561962909.db2.gz NFULUWAVYXMAQZ-MUUNZHRXSA-N 0 0 616.792 3.627 1 30 KHEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc(F)c2)CC1 ZINC000028815668 561963104 /nfs/dbraw/zinc/96/31/04/561963104.db2.gz XXLZGQLIARQQSJ-VWLOTQADSA-N 0 0 580.686 3.531 1 30 KHEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc(F)c2)CC1 ZINC000028815670 561963066 /nfs/dbraw/zinc/96/30/66/561963066.db2.gz XXLZGQLIARQQSJ-RUZDIDTESA-N 0 0 580.686 3.531 1 30 KHEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc3cccnc32)CC1 ZINC000028815682 561963060 /nfs/dbraw/zinc/96/30/60/561963060.db2.gz ICLOVZFSPZLPIP-MHZLTWQESA-N 0 0 613.744 3.941 1 30 KHEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc3cccnc32)CC1 ZINC000028815684 561963084 /nfs/dbraw/zinc/96/30/84/561963084.db2.gz ICLOVZFSPZLPIP-HHHXNRCGSA-N 0 0 613.744 3.941 1 30 KHEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2sccc2C)CC1 ZINC000028815703 561963269 /nfs/dbraw/zinc/96/32/69/561963269.db2.gz AKGRLTZPQIQIAX-DEOSSOPVSA-N 0 0 582.752 3.762 1 30 KHEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2sccc2C)CC1 ZINC000028815705 561963242 /nfs/dbraw/zinc/96/32/42/561963242.db2.gz AKGRLTZPQIQIAX-XMMPIXPASA-N 0 0 582.752 3.762 1 30 KHEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cc(C)cs2)CC1 ZINC000028815708 561963267 /nfs/dbraw/zinc/96/32/67/561963267.db2.gz UYXSWDZPNYQTKP-DEOSSOPVSA-N 0 0 582.752 3.762 1 30 KHEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cc(C)cs2)CC1 ZINC000028815710 561963257 /nfs/dbraw/zinc/96/32/57/561963257.db2.gz UYXSWDZPNYQTKP-XMMPIXPASA-N 0 0 582.752 3.762 1 30 KHEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000028815765 561963315 /nfs/dbraw/zinc/96/33/15/561963315.db2.gz HDUDRQZZESFJTL-SANMLTNESA-N 0 0 634.759 3.554 1 30 KHEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000028815767 561963280 /nfs/dbraw/zinc/96/32/80/561963280.db2.gz HDUDRQZZESFJTL-AREMUKBSSA-N 0 0 634.759 3.554 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028815855 561963438 /nfs/dbraw/zinc/96/34/38/561963438.db2.gz UQKFNYWDKGNNMJ-VWLOTQADSA-N 0 0 575.716 3.518 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028815856 561963436 /nfs/dbraw/zinc/96/34/36/561963436.db2.gz UQKFNYWDKGNNMJ-RUZDIDTESA-N 0 0 575.716 3.518 1 30 KHEFRN COc1ccc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cc1 ZINC000028815858 561963482 /nfs/dbraw/zinc/96/34/82/561963482.db2.gz MBUYDTBUDNOJJS-VWLOTQADSA-N 0 0 605.742 3.526 1 30 KHEFRN COc1ccc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cc1 ZINC000028815860 561963480 /nfs/dbraw/zinc/96/34/80/561963480.db2.gz MBUYDTBUDNOJJS-RUZDIDTESA-N 0 0 605.742 3.526 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc3c(c2)OCCCO3)Cc2cc(C#N)ccc21 ZINC000028815869 561963454 /nfs/dbraw/zinc/96/34/54/561963454.db2.gz UIVTXMSIIXLKBE-SANMLTNESA-N 0 0 647.779 3.679 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc3c(c2)OCCCO3)Cc2cc(C#N)ccc21 ZINC000028815871 561963446 /nfs/dbraw/zinc/96/34/46/561963446.db2.gz UIVTXMSIIXLKBE-AREMUKBSSA-N 0 0 647.779 3.679 1 30 KHEFRN Cc1cscc1S(=O)(=O)N(Cc1ccc(S(C)(=O)=O)cc1)[C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 ZINC000028815874 561963468 /nfs/dbraw/zinc/96/34/68/561963468.db2.gz LEFIILGKCBTSSY-DEOSSOPVSA-N 0 0 595.772 3.888 1 30 KHEFRN Cc1cscc1S(=O)(=O)N(Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 ZINC000028815876 561963474 /nfs/dbraw/zinc/96/34/74/561963474.db2.gz LEFIILGKCBTSSY-XMMPIXPASA-N 0 0 595.772 3.888 1 30 KHEFRN Cn1cncc1CN1C[C@@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2cccc(F)c2)Cc2cc(C#N)ccc21 ZINC000028815878 561963485 /nfs/dbraw/zinc/96/34/85/561963485.db2.gz BKYMDIXEGLDJLA-VWLOTQADSA-N 0 0 593.706 3.657 1 30 KHEFRN Cn1cncc1CN1C[C@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2cccc(F)c2)Cc2cc(C#N)ccc21 ZINC000028815880 561963448 /nfs/dbraw/zinc/96/34/48/561963448.db2.gz BKYMDIXEGLDJLA-RUZDIDTESA-N 0 0 593.706 3.657 1 30 KHEFRN Cc1c(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)ncn1C ZINC000028815914 561963662 /nfs/dbraw/zinc/96/36/62/561963662.db2.gz OYKUEEPWDOGMAO-SANMLTNESA-N 0 0 622.796 3.603 1 30 KHEFRN Cc1c(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)ncn1C ZINC000028815916 561963691 /nfs/dbraw/zinc/96/36/91/561963691.db2.gz OYKUEEPWDOGMAO-AREMUKBSSA-N 0 0 622.796 3.603 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3Cc3ccccc3)C2)c1 ZINC000028815984 561963674 /nfs/dbraw/zinc/96/36/74/561963674.db2.gz NARDDONPXYFQPM-SANMLTNESA-N 0 0 601.733 3.500 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3Cc3ccccc3)C2)c1 ZINC000028815986 561963680 /nfs/dbraw/zinc/96/36/80/561963680.db2.gz NARDDONPXYFQPM-AREMUKBSSA-N 0 0 601.733 3.500 1 30 KHEFRN C=CCN([C@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816008 561963645 /nfs/dbraw/zinc/96/36/45/561963645.db2.gz IKIMYULDYLTSPW-VWLOTQADSA-N 0 0 502.644 3.629 1 30 KHEFRN C=CCN([C@@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816010 561963658 /nfs/dbraw/zinc/96/36/58/561963658.db2.gz IKIMYULDYLTSPW-RUZDIDTESA-N 0 0 502.644 3.629 1 30 KHEFRN Cc1cc(Oc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028821945 561966581 /nfs/dbraw/zinc/96/65/81/561966581.db2.gz MVYIZSZGFKGROM-RBBKRZOGSA-N 0 0 506.559 3.806 1 30 KHEFRN Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028821947 561966613 /nfs/dbraw/zinc/96/66/13/561966613.db2.gz CXBWDVDCCWRTQK-LADGPHEKSA-N 0 0 504.587 3.605 1 30 KHEFRN N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1cccc(I)c1 ZINC000028827274 561971561 /nfs/dbraw/zinc/97/15/61/561971561.db2.gz FNQSNCRSTNLGFE-UHFFFAOYSA-N 0 0 500.344 3.594 1 30 KHEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1cncc(Br)c1)NC(=O)c1cc(F)cc(F)c1 ZINC000028866542 561973546 /nfs/dbraw/zinc/97/35/46/561973546.db2.gz LGHXAJGIOQWBJH-HNNXBMFYSA-N 0 0 506.138 3.911 1 30 KHEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1cncc(Br)c1)NC(=O)c1cc(F)cc(F)c1 ZINC000028866545 561973576 /nfs/dbraw/zinc/97/35/76/561973576.db2.gz LGHXAJGIOQWBJH-OAHLLOKOSA-N 0 0 506.138 3.911 1 30 KHEFRN CC(=O)O[C@@H]1C2=C(C)C(=O)C[C@@H]([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(O)CO[C@@H]4CC[C@@]3(C)[C@H]1OC(C)=O)C2(C)C ZINC000028880729 561976771 /nfs/dbraw/zinc/97/67/71/561976771.db2.gz FLKADPVZXVYFTQ-MIUHPBSUSA-N 0 0 554.636 3.567 1 30 KHEFRN CC(C)=CC[C@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882575 561977128 /nfs/dbraw/zinc/97/71/28/561977128.db2.gz LBVGRNBCRAEUQX-XMMPIXPASA-N 0 0 515.613 3.737 1 30 KHEFRN CC(C)=CC[C@@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882581 561977122 /nfs/dbraw/zinc/97/71/22/561977122.db2.gz LBVGRNBCRAEUQX-DEOSSOPVSA-N 0 0 515.613 3.737 1 30 KHEFRN C[C@@]1(CC=C2CCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882601 561977113 /nfs/dbraw/zinc/97/71/13/561977113.db2.gz IKLIXVLBMVTIDP-RUZDIDTESA-N 0 0 527.624 3.881 1 30 KHEFRN CC(C)CC[C@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882644 561977197 /nfs/dbraw/zinc/97/71/97/561977197.db2.gz ZTRJLSWOQIDJIS-XMMPIXPASA-N 0 0 517.629 3.817 1 30 KHEFRN CC(C)CC[C@@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882650 561977248 /nfs/dbraw/zinc/97/72/48/561977248.db2.gz ZTRJLSWOQIDJIS-DEOSSOPVSA-N 0 0 517.629 3.817 1 30 KHEFRN C[C@]1(CCC2CCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882667 561977188 /nfs/dbraw/zinc/97/71/88/561977188.db2.gz PLEWNNCHRZYRKY-VWLOTQADSA-N 0 0 529.640 3.961 1 30 KHEFRN C[C@@]1(CCC2CCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882673 561977312 /nfs/dbraw/zinc/97/73/12/561977312.db2.gz PLEWNNCHRZYRKY-RUZDIDTESA-N 0 0 529.640 3.961 1 30 KHEFRN CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000028890715 561978216 /nfs/dbraw/zinc/97/82/16/561978216.db2.gz KHWMAHOPVFPANM-UHFFFAOYSA-N 0 0 507.612 3.692 1 30 KHEFRN CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1cccc(C#N)c1 ZINC000028890740 561978164 /nfs/dbraw/zinc/97/81/64/561978164.db2.gz 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3.573 1 30 KHEFRN CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccccc3)NCc3cccc(C#N)c3)CC2)c2ccccc21 ZINC000029544557 562029480 /nfs/dbraw/zinc/02/94/80/562029480.db2.gz CJKYRASQASCQQD-NDEPHWFRSA-N 0 0 558.704 3.573 1 30 KHEFRN Cc1nc(-c2ccc(C#N)cc2)sc1C(=O)N(C)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000029547128 562030261 /nfs/dbraw/zinc/03/02/61/562030261.db2.gz BYEBPYHTCDVQDB-PUAOIOHZSA-N 0 0 508.554 3.908 1 30 KHEFRN C=C1[C@@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)CC[C@@H]1OC(C)=O)C3(C)C ZINC000033833934 560087921 /nfs/dbraw/zinc/08/79/21/560087921.db2.gz REWKPSYPXPCBCQ-PQQNGRRTSA-N 0 0 518.603 3.631 1 30 biogenic,in-vitro KHEFRN CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000034026494 562038066 /nfs/dbraw/zinc/03/80/66/562038066.db2.gz MVCDTECIYPRJTL-UHFFFAOYSA-N 0 0 511.427 3.709 1 30 KHEFRN CC1(C)CC(=O)C=C(N2CC[C@H](Oc3ccc([C@H](Oc4ccc5c(c4)CN(C(N)=[NH2+])CC5)C(=O)[O-])cc3)C2)C1 ZINC000034689179 562039655 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CCCCCCC[C@H](C(=O)CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000034801649 562041408 /nfs/dbraw/zinc/04/14/08/562041408.db2.gz HXRVPYPXJBAKAT-RPBOFIJWSA-N 0 0 567.818 3.924 1 30 KHEFRN CCCCCCC[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H](O)CS ZINC000034801654 562041391 /nfs/dbraw/zinc/04/13/91/562041391.db2.gz HSAXQLHVOUBVRZ-KKUQBAQOSA-N 0 0 569.834 3.715 1 30 KHEFRN CCCCCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H](O)CS ZINC000034801655 562041349 /nfs/dbraw/zinc/04/13/49/562041349.db2.gz HSAXQLHVOUBVRZ-UODIDJSMSA-N 0 0 569.834 3.715 1 30 KHEFRN CCCCCCC[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@@H](O)CS ZINC000034801656 562041398 /nfs/dbraw/zinc/04/13/98/562041398.db2.gz HSAXQLHVOUBVRZ-GSDHBNRESA-N 0 0 569.834 3.715 1 30 KHEFRN CCCCCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@@H](O)CS ZINC000034801657 562041359 /nfs/dbraw/zinc/04/13/59/562041359.db2.gz HSAXQLHVOUBVRZ-ZNZIZOMTSA-N 0 0 569.834 3.715 1 30 KHEFRN CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(CSc2nc3nc(C)cc(C)n3n2)s1 ZINC000035329162 562045221 /nfs/dbraw/zinc/04/52/21/562045221.db2.gz MAVNJWRYZDVRDL-WPWMEQJKSA-N 0 0 515.646 3.701 1 30 KHEFRN C=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C ZINC000035903930 291799912 /nfs/dbraw/zinc/79/99/12/291799912.db2.gz FGZLCLGKDVEDKX-WAGVZALHSA-N 0 0 502.604 3.596 1 30 biogenic,in-vitro KHEFRN CCCCSCC1=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)[C@@H](COC)OC1=O ZINC000035962247 562045906 /nfs/dbraw/zinc/04/59/06/562045906.db2.gz UZHNBTBRCNVJHO-FTXHCMNMSA-N 0 0 518.628 3.994 1 30 KHEFRN NC(N)=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000036107573 562047149 /nfs/dbraw/zinc/04/71/49/562047149.db2.gz CCMYLHZZZJVZGT-UHFFFAOYSA-N 0 0 541.183 3.557 1 30 KHEFRN C#CCN1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1 ZINC000036161644 562048886 /nfs/dbraw/zinc/04/88/86/562048886.db2.gz BIBKOTINIYREPN-UHFFFAOYSA-N 0 0 504.537 3.817 1 30 KHEFRN CCCCCCCCS(=O)(=O)N[C@@H](CCC(=O)N1CCC(CCCC2CC[NH2+]CC2)CC1)C(=O)[O-] ZINC000036269034 562052936 /nfs/dbraw/zinc/05/29/36/562052936.db2.gz WCMNWNKAQYJRDY-DEOSSOPVSA-N 0 0 515.761 3.908 1 30 KHEFRN CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CCO)c2)c(=O)nc1SCc1ccc(F)cc1 ZINC000036286544 562054635 /nfs/dbraw/zinc/05/46/35/562054635.db2.gz CGEGXWNPCFBZOH-UHFFFAOYSA-N 0 0 571.719 3.633 1 30 KHEFRN CCCCCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O ZINC000036338626 562057017 /nfs/dbraw/zinc/05/70/17/562057017.db2.gz HLNCULXJFNWYKC-PKUMLTOPSA-N 0 0 623.839 3.931 1 30 KHEFRN C=CCN1CC(=O)N2[C@H](c3ccco3)[C@H](C(=O)OCc3ccccc3)C[C@]2(COCc2ccccc2)C1=O ZINC000036348481 562057674 /nfs/dbraw/zinc/05/76/74/562057674.db2.gz FGXAYICXNYPTBB-XWJWOQKWSA-N 0 0 514.578 3.896 1 30 KHEFRN C=CCN1CC(=O)N2[C@H](c3ccco3)[C@@H](C(=O)OCc3ccccc3)C[C@]2(COCc2ccccc2)C1=O ZINC000036348489 562057721 /nfs/dbraw/zinc/05/77/21/562057721.db2.gz FGXAYICXNYPTBB-LFERIPGTSA-N 0 0 514.578 3.896 1 30 KHEFRN CCC(=O)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1 ZINC000036351975 562059447 /nfs/dbraw/zinc/05/94/47/562059447.db2.gz SFSKPKLATIXRLH-UHFFFAOYSA-N 0 0 504.587 3.519 1 30 KHEFRN Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=NCCS4)CC3)cc2)c2ccccc2n1 ZINC000036351978 562059571 /nfs/dbraw/zinc/05/95/71/562059571.db2.gz XNQVZVNWVMQCPC-UHFFFAOYSA-N 0 0 533.654 3.685 1 30 KHEFRN Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)C(C)C)CC3)cc2)c2ccccc2n1 ZINC000036351980 562059561 /nfs/dbraw/zinc/05/95/61/562059561.db2.gz CBKSKDVWCOUHEC-UHFFFAOYSA-N 0 0 518.614 3.765 1 30 KHEFRN CC1=C(CCC(=O)NCCCN2CCN(CCCNC(=O)CCC3=C(C)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc2C1=O ZINC000037858549 562062039 /nfs/dbraw/zinc/06/20/39/562062039.db2.gz ZFJHBOQPLRETQA-UHFFFAOYSA-N 0 0 652.792 3.968 1 30 KHEFRN CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12C[N@H+](CCCC(=O)[O-])C[C@H]2c1ccc(C#N)cc1 ZINC000037858952 562062155 /nfs/dbraw/zinc/06/21/55/562062155.db2.gz GLGFUMDYDHOFDP-GBXCKJPGSA-N 0 0 501.370 3.966 1 30 KHEFRN C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@@H]12 ZINC000038149192 562065897 /nfs/dbraw/zinc/06/58/97/562065897.db2.gz XTFCPJCDRMETEW-VRJUZWBSSA-N 0 0 502.567 3.522 1 30 KHEFRN C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]3CC[C@@H]12 ZINC000038149193 562065902 /nfs/dbraw/zinc/06/59/02/562065902.db2.gz XTFCPJCDRMETEW-XYCDBFKRSA-N 0 0 502.567 3.522 1 30 KHEFRN CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12 ZINC000038149199 562065873 /nfs/dbraw/zinc/06/58/73/562065873.db2.gz GIXSMPKPLALJDT-CSRRBGRWSA-N 0 0 538.641 3.734 1 30 KHEFRN CCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NC1 ZINC000038153065 562067521 /nfs/dbraw/zinc/06/75/21/562067521.db2.gz PGENYQSHDKLKTI-RRMOULDASA-N 0 0 598.822 3.694 1 30 KHEFRN CCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NC1 ZINC000038153069 562067558 /nfs/dbraw/zinc/06/75/58/562067558.db2.gz PGENYQSHDKLKTI-NETGWJEESA-N 0 0 598.822 3.694 1 30 KHEFRN CCCCCCCCCCc1ccc(C(=O)O[C@@H]2CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NC2)cc1 ZINC000038153077 562067542 /nfs/dbraw/zinc/06/75/42/562067542.db2.gz PGABBRRLRXWKMD-JRDGKLTHSA-N 0 0 632.839 3.990 1 30 KHEFRN CCCCCCCCCCc1ccc(C(=O)O[C@@H]2CC[C@@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NC2)cc1 ZINC000038153081 562067540 /nfs/dbraw/zinc/06/75/40/562067540.db2.gz PGABBRRLRXWKMD-WYBQTTKRSA-N 0 0 632.839 3.990 1 30 KHEFRN C=C[C@]1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3C=CCOC[C@]3([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]21 ZINC000038153148 562067695 /nfs/dbraw/zinc/06/76/95/562067695.db2.gz DMOSALOJSLVPIR-LTUFEISOSA-N 0 0 602.721 3.852 1 30 KHEFRN CCCC[C@@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000038364291 562071431 /nfs/dbraw/zinc/07/14/31/562071431.db2.gz BGXHOYWDLYVYAZ-QHCPKHFHSA-N 0 0 503.602 3.571 1 30 KHEFRN NC(N)=NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc32)c1F ZINC000038384919 562071746 /nfs/dbraw/zinc/07/17/46/562071746.db2.gz LSSPSEWHOYRDFX-UHFFFAOYSA-N 0 0 511.907 3.839 1 30 KHEFRN O=C(CO)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000039300629 562072999 /nfs/dbraw/zinc/07/29/99/562072999.db2.gz IWTCFPKHJADUJG-UHFFFAOYSA-N 0 0 553.490 3.856 1 30 in-vitro KHEFRN N#CCN1C(=O)c2c(c(Br)c(Br)c(Br)c2Br)C1=O ZINC000040393002 562073978 /nfs/dbraw/zinc/07/39/78/562073978.db2.gz OWHAACMVQCQSEU-UHFFFAOYSA-N 0 0 501.754 3.856 1 30 KHEFRN O=C1/C(=N\NC(=S)Nc2ccc(Cl)cc2)c2cc(OC(F)(F)F)ccc2N1CN1CCOCC1 ZINC000040408275 562075054 /nfs/dbraw/zinc/07/50/54/562075054.db2.gz NOWCYYNINXMMFU-IMRQLAEWSA-N 0 0 513.929 3.566 1 30 KHEFRN CC(C)Sc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3cnccc3N)cc2)ccc1C(=O)[N-]S(C)(=O)=O ZINC000040423154 562076187 /nfs/dbraw/zinc/07/61/87/562076187.db2.gz PSRIBYPGMDXJKD-DEOSSOPVSA-N 0 0 528.700 3.961 1 30 KHEFRN C=C(CO)c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc(C(N)=[NH2+])cc2)c1 ZINC000040429104 562076573 /nfs/dbraw/zinc/07/65/73/562076573.db2.gz KTKCXWRXASRRSD-UHFFFAOYSA-N 0 0 514.582 3.979 1 30 KHEFRN CCCc1c(O)c(C(C)=O)ccc1OC[C@H](O)COc1cccc(NC(=O)C(=O)OCC(C)(C)C)c1C#N ZINC000040466709 562077305 /nfs/dbraw/zinc/07/73/05/562077305.db2.gz HZRCXJMANCZFGW-GOSISDBHSA-N 0 0 526.586 3.765 1 30 KHEFRN CCCc1c(O)c(C(C)=O)ccc1OC[C@@H](O)COc1cccc(NC(=O)C(=O)OCC(C)(C)C)c1C#N ZINC000040466711 562077348 /nfs/dbraw/zinc/07/73/48/562077348.db2.gz HZRCXJMANCZFGW-SFHVURJKSA-N 0 0 526.586 3.765 1 30 KHEFRN C=C(CC)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCc2cccc(C(N)=O)c2)c(Cl)c1Cl ZINC000040567072 562078017 /nfs/dbraw/zinc/07/80/17/562078017.db2.gz MUYUWUWMFGWOBW-UHFFFAOYSA-N 0 0 520.413 3.833 1 30 KHEFRN O=C(CCCCC[C@H](NC(=O)c1cc2c(cccc2Br)[nH]1)C(=O)NCc1ccccc1)NO ZINC000040576088 562078318 /nfs/dbraw/zinc/07/83/18/562078318.db2.gz IEHKVUQEBWCOCC-FQEVSTJZSA-N 0 0 515.408 3.801 1 30 KHEFRN CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NC2(Cc3ccccc3)CCCC2)cc1 ZINC000040576174 562078301 /nfs/dbraw/zinc/07/83/01/562078301.db2.gz ZJIATGJNIDKVSJ-VWLOTQADSA-N 0 0 508.663 3.979 1 30 KHEFRN C=C1[C@H]2C[C@@]3(CC[C@H]4[C@H](C(=O)OC)C/C(=N\NS(=O)(=O)c5ccc(C)cc5)C[C@@]4(C)[C@@H]3CC2)[C@@H]1O ZINC000040810729 562079849 /nfs/dbraw/zinc/07/98/49/562079849.db2.gz RRSOQDSHBRDCHG-PKFRQGPKSA-N 0 0 500.661 3.962 1 30 KHEFRN C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@H](C(=O)OC)C/C(=N\NS(=O)(=O)c5ccc(C)cc5)C[C@@]4(C)[C@@H]3CC2)[C@@H]1O ZINC000040810730 562079880 /nfs/dbraw/zinc/07/98/80/562079880.db2.gz RRSOQDSHBRDCHG-KTHBXWJBSA-N 0 0 500.661 3.962 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(Cc2ccccc2)CC(C)(C)N(Cc2cncn2C)c2ccc(C#N)cc2)c1 ZINC000040835435 562079966 /nfs/dbraw/zinc/07/99/66/562079966.db2.gz XHNPMQGEUANTPB-UHFFFAOYSA-N 0 0 517.659 3.702 1 30 KHEFRN Cc1ccccc1CN(CCCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1 ZINC000040836438 562080124 /nfs/dbraw/zinc/08/01/24/562080124.db2.gz VXYQOFDDCGQHEX-UHFFFAOYSA-N 0 0 517.659 3.622 1 30 KHEFRN Cn1cnc(S(=O)(=O)N(Cc2ccsc2)CC(C)(C)N(Cc2cncn2C)c2ccc(C#N)cc2)c1 ZINC000040836494 562080175 /nfs/dbraw/zinc/08/01/75/562080175.db2.gz NXTPABOSBGUHJT-UHFFFAOYSA-N 0 0 523.688 3.763 1 30 KHEFRN O=C(C=CC(=O)NCCCn1ccnc1)Cc1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000040861886 562080839 /nfs/dbraw/zinc/08/08/39/562080839.db2.gz YEJVYZPFKBPIKG-AATRIKPKSA-N 0 0 520.391 3.602 1 30 KHEFRN Cc1cc(COc2ccc(N3CC[C@@H]([C@H](NC(=O)OC(C)(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1 ZINC000040872585 562081664 /nfs/dbraw/zinc/08/16/64/562081664.db2.gz LJHSZEIWFDSULF-UPVQGACJSA-N 0 0 520.586 3.874 1 30 KHEFRN Cc1cc2cc(NC(=NC(=O)c3ccccc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000040874678 562081916 /nfs/dbraw/zinc/08/19/16/562081916.db2.gz GSMFCURCLGIFMR-DEOSSOPVSA-N 0 0 515.614 3.943 1 30 KHEFRN COc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1 ZINC000040876318 562082171 /nfs/dbraw/zinc/08/21/71/562082171.db2.gz FOBWJZHNGUEUMT-QHCPKHFHSA-N 0 0 526.037 3.550 1 30 KHEFRN COc1ccc(NC(=NC(=O)c2cccc(Cl)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1 ZINC000040895626 562083053 /nfs/dbraw/zinc/08/30/53/562083053.db2.gz GQRWISZLVGAODG-QHCPKHFHSA-N 0 0 526.037 3.550 1 30 KHEFRN COc1ccc(-c2n[nH]c(=O)c(C(N=Nc3cccc(OC)c3)c3cc(OC)c(OC)c(OC)c3)n2)cc1 ZINC000040915663 562083935 /nfs/dbraw/zinc/08/39/35/562083935.db2.gz ABLDGZYCNSWNJY-JJKYIXSRSA-N 0 0 517.542 3.739 1 30 KHEFRN COc1ccc(-c2n[nH]c(=O)c(C(N=Nc3ccccc3OC)c3cc(OC)c(OC)c(OC)c3)n2)cc1 ZINC000040918155 562084200 /nfs/dbraw/zinc/08/42/00/562084200.db2.gz IAZGGRUHXTUNMO-JJKYIXSRSA-N 0 0 517.542 3.739 1 30 KHEFRN CN(C(=O)c1ccc(Cl)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O ZINC000040939352 562085664 /nfs/dbraw/zinc/08/56/64/562085664.db2.gz YAZDYWJYFOMTQY-UHFFFAOYSA-N 0 0 500.946 3.966 1 30 KHEFRN 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ZINC000049802262 562685600 /nfs/dbraw/zinc/68/56/00/562685600.db2.gz PMZWNDSIHRPMEQ-HFZDXXHNSA-N 0 0 560.405 3.881 1 30 KHEFRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCC#CCn1cnc2c1ncnc2N ZINC000049802726 562685882 /nfs/dbraw/zinc/68/58/82/562685882.db2.gz RBBWRTFLUJGROW-XAPYVLTDSA-N 0 0 500.647 3.676 1 30 KHEFRN CC(=O)C1=C(C)N(CC(=O)OC(C)C)C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(F)c2)[C@H]1C ZINC000049807801 562686506 /nfs/dbraw/zinc/68/65/06/562686506.db2.gz INANMIZMGODMAT-JTOILGAVSA-N 0 0 551.659 3.976 1 30 KHEFRN CC(=O)C1=C(C)N(CC(=O)OC(C)C)C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(F)c2)[C@@H]1C ZINC000049807802 562686460 /nfs/dbraw/zinc/68/64/60/562686460.db2.gz INANMIZMGODMAT-XNZIZSAOSA-N 0 0 551.659 3.976 1 30 KHEFRN CN(CCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1)C(=O)OC(C)(C)C ZINC000049808507 562686666 /nfs/dbraw/zinc/68/66/66/562686666.db2.gz ZGOLONGOWZVVIV-RUZDIDTESA-N 0 0 593.754 3.956 1 30 KHEFRN CN(CCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1)C(=O)OC(C)(C)C ZINC000049808508 562686668 /nfs/dbraw/zinc/68/66/68/562686668.db2.gz ZGOLONGOWZVVIV-VWLOTQADSA-N 0 0 593.754 3.956 1 30 KHEFRN CO[C@H]1C=CC=C(C)C(=O)NC2=C(N3C=CC=CC=C3)C(=O)C(OC)C(=C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000049813829 562686755 /nfs/dbraw/zinc/68/67/55/562686755.db2.gz LYOZVCVJMWRBBI-YBKUOEOMSA-N 0 0 651.757 3.635 1 30 KHEFRN CC(C)C[C@@H](C=O)NC(=O)[C@@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1cccc2ccccc21)NC(=O)OCc1ccccc1 ZINC000049816858 581097127 /nfs/dbraw/zinc/09/71/27/581097127.db2.gz PXPLGYQZZRGHTF-RGTFROLJSA-N 0 0 583.689 3.763 1 30 KHEFRN CC(C)C[C@H](C=O)NC(=O)[C@@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1cccc2ccccc21)NC(=O)OCc1ccccc1 ZINC000049816859 581097082 /nfs/dbraw/zinc/09/70/82/581097082.db2.gz PXPLGYQZZRGHTF-XQQPTAJKSA-N 0 0 583.689 3.763 1 30 KHEFRN CC(C)C[C@@H](C=O)NC(=O)[C@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1cccc2ccccc21)NC(=O)OCc1ccccc1 ZINC000049816860 581097142 /nfs/dbraw/zinc/09/71/42/581097142.db2.gz PXPLGYQZZRGHTF-JJILFORISA-N 0 0 583.689 3.763 1 30 KHEFRN CC(C)C[C@H](C=O)NC(=O)[C@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H](Cc1cccc2ccccc21)NC(=O)OCc1ccccc1 ZINC000049816861 581097149 /nfs/dbraw/zinc/09/71/49/581097149.db2.gz PXPLGYQZZRGHTF-OQGMSKNBSA-N 0 0 583.689 3.763 1 30 KHEFRN C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@](O)(C1=O)[C@H](O)C[C@H]1C(C)(C)[C@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]12C ZINC000049823098 562686986 /nfs/dbraw/zinc/68/69/86/562686986.db2.gz ADVJBOBFOAHJLA-KXWDHPLKSA-N 0 0 634.722 3.670 1 30 KHEFRN C=C[C@@]1(C)CC(=O)[C@H]2[C@](O)(C1=O)[C@H](O)C[C@H]1C(C)(C)[C@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@]21C ZINC000049823242 562687125 /nfs/dbraw/zinc/68/71/25/562687125.db2.gz LFPSUBPBKLUQAL-OBSWDRTESA-N 0 0 632.706 3.878 1 30 KHEFRN COc1cc(C=C2SC(=Nc3ccccc3)N([C@@H](C[C@@H]3CNc4ccccc43)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C2=O)cc(OC)c1O ZINC000049833445 562687784 /nfs/dbraw/zinc/68/77/84/562687784.db2.gz CYYRIKVYJCSZBX-QGAOANHJSA-N 0 0 701.806 3.814 1 30 KHEFRN COc1cc(C=C2SC(=Nc3ccccc3)N([C@@H](C[C@H]3CNc4ccccc43)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C2=O)cc(OC)c1O ZINC000049833446 562687801 /nfs/dbraw/zinc/68/78/01/562687801.db2.gz CYYRIKVYJCSZBX-BBMABNEVSA-N 0 0 701.806 3.814 1 30 KHEFRN C#CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C1CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC=C ZINC000049833499 562687825 /nfs/dbraw/zinc/68/78/25/562687825.db2.gz ZHSKMTZYLZGDPB-BCPYLQOZSA-N 0 0 724.944 3.572 1 30 KHEFRN C#CCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C1CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC=C ZINC000049833500 562687817 /nfs/dbraw/zinc/68/78/17/562687817.db2.gz ZHSKMTZYLZGDPB-SWFWHNQRSA-N 0 0 724.944 3.572 1 30 KHEFRN C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(COC(=O)NCC)CCCCC1)C1(C)CCCCC1)C2(C)C ZINC000049841318 562688218 /nfs/dbraw/zinc/68/82/18/562688218.db2.gz MGLHIVRDPLWGHQ-HSGWZQNQSA-N 0 0 700.922 3.713 1 30 KHEFRN C=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(COC(=O)NCC)CCCCC1)C1(C)CCCCC1)C2(C)C ZINC000049841319 562688211 /nfs/dbraw/zinc/68/82/11/562688211.db2.gz MGLHIVRDPLWGHQ-WNNHWGDASA-N 0 0 700.922 3.713 1 30 KHEFRN CCCC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]([C@H]1C)[C@@H](OC(C)=O)[C@]13O[C@@]1(C)C(=O)O[C@H]3/C=C(/C)C[C@H](OC(=O)CCC)[C@H]2OC(C)=O ZINC000049841440 562688366 /nfs/dbraw/zinc/68/83/66/562688366.db2.gz ISQVFOAGBSWCLK-FEXGGQSHSA-N 0 0 664.745 3.671 1 30 KHEFRN C=C1[C@H](C)[C@@H]2CC=C3[C@]2(CC[C@H]2[C@@]3(C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]32C)C[C@@H]1O ZINC000049841455 562688361 /nfs/dbraw/zinc/68/83/61/562688361.db2.gz URGDJCBVOFJTIO-APTKMOHDSA-N 0 0 660.845 3.826 1 30 KHEFRN CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O ZINC000049841481 562688426 /nfs/dbraw/zinc/68/84/26/562688426.db2.gz ZHVXITBCDFFAFT-LEJNOGAASA-N 0 0 646.771 3.886 1 30 KHEFRN CC#CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1 ZINC000049841671 562688547 /nfs/dbraw/zinc/68/85/47/562688547.db2.gz ZDFQKUHDXGOGGL-YKAJZYPISA-N 0 0 557.691 3.516 1 30 KHEFRN C=C1C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C[C@@]2(OC)OC(=O)Nc3ccccc32)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O[C@@H](C)C[C@@H](C)C1=O ZINC000049853546 562688992 /nfs/dbraw/zinc/68/89/92/562688992.db2.gz RQLWSJMGPWEQKG-MITCGWHGSA-N 0 0 706.793 3.846 1 30 KHEFRN C=C1C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C[C@]2(OC)OC(=O)Nc3ccccc32)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O[C@@H](C)C[C@@H](C)C1=O ZINC000049853547 562688981 /nfs/dbraw/zinc/68/89/81/562688981.db2.gz RQLWSJMGPWEQKG-DQSBXWKESA-N 0 0 706.793 3.846 1 30 KHEFRN C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@](O)(C1=O)[C@H](OC(C)=O)C[C@H]1C(C)(C)[C@H](O)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@@]12C ZINC000049853720 562689053 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/nfs/dbraw/zinc/06/16/80/560061680.db2.gz MIUPTHSOWLKGAG-KEEXSRRVSA-N 0 0 544.641 3.833 1 30 biogenic,in-vitro KHEFRN CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095536530 562753915 /nfs/dbraw/zinc/75/39/15/562753915.db2.gz OLDCNNJFIHRCLX-PIXAVGEUSA-N 0 0 773.657 3.938 1 30 KHEFRN CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c1nc(C#CCCCCc1cn(Cc4ccc(-n5sccc5=O)cc4)nn1)nc3NCc1cccc(Cl)c1)[C@H](O)[C@@H]2O ZINC000095537957 562754452 /nfs/dbraw/zinc/75/44/52/562754452.db2.gz CSBCHZMNVIHATB-ATYYWOKSSA-N 0 0 765.300 3.737 1 30 KHEFRN C=CCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)SCCS2 ZINC000095538368 562754726 /nfs/dbraw/zinc/75/47/26/562754726.db2.gz XHMYVCPPFBDMHN-OHSXHVKISA-N 0 0 756.070 3.550 1 30 KHEFRN C=CCNC(=O)C(=O)[C@@H](CC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)SCCS2 ZINC000095538369 562754732 /nfs/dbraw/zinc/75/47/32/562754732.db2.gz XHMYVCPPFBDMHN-CMTIAEDTSA-N 0 0 756.070 3.550 1 30 KHEFRN C=CCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)SCCCS2 ZINC000095538402 562754762 /nfs/dbraw/zinc/75/47/62/562754762.db2.gz WKPKEGBVEVFZNK-UNCTUWKVSA-N 0 0 770.097 3.940 1 30 KHEFRN C=CCNC(=O)C(=O)[C@@H](CC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)SCCCS2 ZINC000095538403 562754747 /nfs/dbraw/zinc/75/47/47/562754747.db2.gz WKPKEGBVEVFZNK-FULLSBAXSA-N 0 0 770.097 3.940 1 30 KHEFRN C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)SCCS2 ZINC000095538404 562754754 /nfs/dbraw/zinc/75/47/54/562754754.db2.gz WPURLRUMJJYYBK-VVEDBRRQSA-N 0 0 765.056 3.614 1 30 KHEFRN C=CCNC(=O)C(=O)[C@@H](CCCC)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)SCCS2 ZINC000095538405 562754753 /nfs/dbraw/zinc/75/47/53/562754753.db2.gz WPURLRUMJJYYBK-XHHBKWMTSA-N 0 0 765.056 3.614 1 30 KHEFRN C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)SCCCS2 ZINC000095538463 562754802 /nfs/dbraw/zinc/75/48/02/562754802.db2.gz HSGQTNHLOCCFKU-OHSXHVKISA-N 0 0 758.086 3.940 1 30 KHEFRN C=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)SCCCS2 ZINC000095538464 562754823 /nfs/dbraw/zinc/75/48/23/562754823.db2.gz HSGQTNHLOCCFKU-CMTIAEDTSA-N 0 0 758.086 3.940 1 30 in-vivo KHEFRN C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](OC(C)=O)[C@@](C)(OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@@]4(O)[C@@H](C[C@H](C)[C@@H]4OC(C)=O)[C@@]1(O3)[C@H](C)[C@@H]2O ZINC000095539714 562755228 /nfs/dbraw/zinc/75/52/28/562755228.db2.gz UAEKMRUKSIVWTE-DPVJXVFESA-N 0 0 734.795 3.735 1 30 KHEFRN C=C(C)[C@@]1(O)[C@@H]2O[C@]3(c4ccccc4)O[C@H]1[C@@H](C)[C@]1(O3)[C@@H]3C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(C)=O)[C@@](C)(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H]21 ZINC000095540078 562755518 /nfs/dbraw/zinc/75/55/18/562755518.db2.gz XOZGQMROUGZWII-OJTAJYJFSA-N 0 0 734.795 3.735 1 30 KHEFRN C=CCNC(=O)O[C@@H]1[C@H](C)[C@@H](OC)/C=C\O[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=C(N3CCOCC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C2=O ZINC000095540710 562755967 /nfs/dbraw/zinc/75/59/67/562755967.db2.gz UMRMUMMVMCOHFF-XEDIZBSOSA-N 0 0 821.921 3.639 1 30 KHEFRN O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](/C=N/N1CC(=O)NC1=O)Cc1ccccc1)OCc1ccncc1 ZINC000095541664 562756250 /nfs/dbraw/zinc/75/62/50/562756250.db2.gz RZQUDDRIKUNSIK-YDTJYEDBSA-N 0 0 753.820 3.874 1 30 KHEFRN C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1Cc3ccccc3S1(=O)=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C ZINC000095543564 562757373 /nfs/dbraw/zinc/75/73/73/562757373.db2.gz FHMVXNIKYUZSEH-UQIIXUMFSA-N 0 0 769.022 3.883 1 30 KHEFRN C=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1Cc3ccccc3S1(=O)=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C ZINC000095543565 562757369 /nfs/dbraw/zinc/75/73/69/562757369.db2.gz FHMVXNIKYUZSEH-HNTIQUPISA-N 0 0 769.022 3.883 1 30 KHEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000095544550 562757698 /nfs/dbraw/zinc/75/76/98/562757698.db2.gz DGDRGFZSXJAFLE-UOWMMUHJSA-N 0 0 755.770 3.938 1 30 KHEFRN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 ZINC000095544759 562757826 /nfs/dbraw/zinc/75/78/26/562757826.db2.gz MLAGESJUERCWEW-HBNTYKKESA-N 0 0 741.355 3.835 1 30 KHEFRN CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000095544766 562757850 /nfs/dbraw/zinc/75/78/50/562757850.db2.gz CKECMNAYJJEGGB-RRFJBIMHSA-N 0 0 725.415 3.706 1 30 KHEFRN CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095546086 562758316 /nfs/dbraw/zinc/75/83/16/562758316.db2.gz OKKFEPPEZMREDB-HSLRYKKOSA-N 0 0 763.793 3.917 1 30 KHEFRN C=C(C)[C@@]1(O)[C@@H]2O[C@]3(c4ccccc4)O[C@H]1[C@@H](C)[C@]1(O3)[C@@H]3C[C@H](C)[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H](O)[C@](C)(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H]21 ZINC000095548080 562759109 /nfs/dbraw/zinc/75/91/09/562759109.db2.gz CMGMKUFDWUSAQX-OEAAUOGISA-N 0 0 734.795 3.735 1 30 KHEFRN CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F ZINC000095551682 562760404 /nfs/dbraw/zinc/76/04/04/562760404.db2.gz ORFFDYRMCZGYLJ-GBAMTCJZSA-N 0 0 794.944 3.950 1 30 KHEFRN CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F)C(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1 ZINC000095551785 562760430 /nfs/dbraw/zinc/76/04/30/562760430.db2.gz DFKDKQFKOMFRCB-GBAMTCJZSA-N 0 0 794.944 3.950 1 30 KHEFRN COc1cc2cc(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)[nH]c2c(OC)c1OC ZINC000095552765 562760760 /nfs/dbraw/zinc/76/07/60/562760760.db2.gz VSRMUJLYSLEDQF-JOCHJYFZSA-N 0 0 754.796 3.816 1 30 KHEFRN COc1cc2cc(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)[nH]c2c(OC)c1OC ZINC000095552766 562760758 /nfs/dbraw/zinc/76/07/58/562760758.db2.gz VSRMUJLYSLEDQF-QFIPXVFZSA-N 0 0 754.796 3.816 1 30 KHEFRN COc1ccc(/C=C/C(=O)N2C[C@H](COS(=O)(=O)Cc3ccccc3)c3c2cc([N+](=O)[O-])c2cc(S(=O)(=O)NCCO)ccc32)cc1 ZINC000095553712 562761085 /nfs/dbraw/zinc/76/10/85/562761085.db2.gz LGSYYOHBVMGSTR-NNALFKCQSA-N 0 0 681.745 3.717 1 30 KHEFRN COc1ccc(/C=C/C(=O)N2C[C@@H](COS(=O)(=O)Cc3ccccc3)c3c2cc([N+](=O)[O-])c2cc(S(=O)(=O)NCCO)ccc32)cc1 ZINC000095553713 562761077 /nfs/dbraw/zinc/76/10/77/562761077.db2.gz LGSYYOHBVMGSTR-WXQAMHPUSA-N 0 0 681.745 3.717 1 30 KHEFRN NC(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCO)ccc2[nH]1)C[C@H]3COS(=O)(=O)Cc1ccccc1 ZINC000095554315 562761186 /nfs/dbraw/zinc/76/11/86/562761186.db2.gz FVSNMLINGDCMKI-QFIPXVFZSA-N 0 0 644.662 3.990 1 30 KHEFRN NC(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCO)ccc2[nH]1)C[C@@H]3COS(=O)(=O)Cc1ccccc1 ZINC000095554316 562761198 /nfs/dbraw/zinc/76/11/98/562761198.db2.gz FVSNMLINGDCMKI-JOCHJYFZSA-N 0 0 644.662 3.990 1 30 KHEFRN O=C(c1cc2cc(OCCN3CCOCC3)ccc2[nH]1)N1C[C@@H](COS(=O)(=O)Cc2ccccc2)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCO)ccc21 ZINC000095557548 562762172 /nfs/dbraw/zinc/76/21/72/562762172.db2.gz FNMTUKSJBSKOOE-MHZLTWQESA-N 0 0 793.877 3.502 1 30 KHEFRN O=C(c1cc2cc(OCCN3CCOCC3)ccc2[nH]1)N1C[C@H](COS(=O)(=O)Cc2ccccc2)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCO)ccc21 ZINC000095557549 562762190 /nfs/dbraw/zinc/76/21/90/562762190.db2.gz FNMTUKSJBSKOOE-HHHXNRCGSA-N 0 0 793.877 3.502 1 30 KHEFRN CC(C)(C)S(=O)(=O)N[C@](C)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000095559319 562762700 /nfs/dbraw/zinc/76/27/00/562762700.db2.gz VEZUCHWLKOSZNS-OAQYLSRUSA-N 0 0 549.568 3.605 1 30 KHEFRN COc1cc([C@H]2CC(=NOC(=O)c3cc(O)c(O)c(O)c3)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095560284 562763040 /nfs/dbraw/zinc/76/30/40/562763040.db2.gz PSLQNFQHZZUJRU-KDURUIRLSA-N 0 0 524.526 3.953 1 30 KHEFRN COc1cc([C@H]2CC(=NOC(=O)c3cc(O)c(O)c(O)c3)C[C@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095560285 562763029 /nfs/dbraw/zinc/76/30/29/562763029.db2.gz PSLQNFQHZZUJRU-RTBURBONSA-N 0 0 524.526 3.953 1 30 KHEFRN COc1cc([C@@H]2CC(=NOC(=O)c3cc(O)c(O)c(O)c3)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O ZINC000095560286 562763047 /nfs/dbraw/zinc/76/30/47/562763047.db2.gz PSLQNFQHZZUJRU-OALUTQOASA-N 0 0 524.526 3.953 1 30 KHEFRN C[N+](C)(C)[C@H](CCOc1c(Br)cc(Br)cc1I)C(=O)[O-] ZINC000095561037 562763226 /nfs/dbraw/zinc/76/32/26/562763226.db2.gz RVCDCTOZQNXIPD-LLVKDONJSA-O 0 0 521.995 3.745 1 30 KHEFRN CC(C)(C)S(=O)(=O)N[C@@](C)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000095562531 562763712 /nfs/dbraw/zinc/76/37/12/562763712.db2.gz VEZUCHWLKOSZNS-NRFANRHFSA-N 0 0 549.568 3.605 1 30 KHEFRN COC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000095562737 562763799 /nfs/dbraw/zinc/76/37/99/562763799.db2.gz MDGUMDPUTGUZOX-DYLIPHTPSA-N 0 0 588.738 3.762 1 30 KHEFRN COC(=O)[C@@H](C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000095562738 562763800 /nfs/dbraw/zinc/76/38/00/562763800.db2.gz MDGUMDPUTGUZOX-YPWXSVOBSA-N 0 0 588.738 3.762 1 30 KHEFRN C=CCO[C@H]1[C@H](O)[C@H](COC(=O)c2ccc3ccccc3c2)O[C@@H](Oc2ccc(I)cc2)[C@H]1O ZINC000095565289 562764617 /nfs/dbraw/zinc/76/46/17/562764617.db2.gz NCYYHQAMPOACSX-AOYLRGCGSA-N 0 0 576.383 3.698 1 30 KHEFRN C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCS(C)(=O)=O)c1-c1ccccc1 ZINC000095565920 562764733 /nfs/dbraw/zinc/76/47/33/562764733.db2.gz UTIUYGXIWRQSMG-HNNXBMFYSA-N 0 0 505.579 3.914 1 30 KHEFRN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(C#Cc3ccccc3F)cc2C1=O ZINC000095567311 562765678 /nfs/dbraw/zinc/76/56/78/562765678.db2.gz SOBUUYUTYHYENZ-NOMHHCBYSA-N 0 0 521.633 3.879 1 30 KHEFRN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc2ncc(C#CC3CCCCC3)cc2C1=O ZINC000095568244 562766457 /nfs/dbraw/zinc/76/64/57/562766457.db2.gz FWJMPRMSYCMNDB-ISCCLHIJSA-N 0 0 557.688 3.693 1 30 KHEFRN CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095569763 562767680 /nfs/dbraw/zinc/76/76/80/562767680.db2.gz NTKGDVAFRPLKBA-XLGIIRLISA-N 0 0 512.672 3.625 1 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/nfs/dbraw/zinc/76/94/58/562769458.db2.gz QVKXTNPHVPPLDD-YLUMIKCUSA-N 0 0 612.657 3.532 1 30 KHEFRN C[C@H](NC(=O)[C@H](C)NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O ZINC000095573094 562769597 /nfs/dbraw/zinc/76/95/97/562769597.db2.gz BVOSIGPSIPSBHF-LLJLJFOGSA-N 0 0 615.543 3.510 1 30 KHEFRN C[C@H](NC(=O)[C@H](C)NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O ZINC000095573095 562769593 /nfs/dbraw/zinc/76/95/93/562769593.db2.gz BVOSIGPSIPSBHF-XFAGBWLFSA-N 0 0 615.543 3.510 1 30 KHEFRN COc1ccc(-c2nsc(C)c2C(=O)N=C(N)NCc2cc(C)c(NC(=O)CN(C)C)c(Cl)c2)cc1 ZINC000095573953 562769837 /nfs/dbraw/zinc/76/98/37/562769837.db2.gz GKFXBJKIIBJTQR-UHFFFAOYSA-N 0 0 529.066 3.834 1 30 KHEFRN COc1ccc(-c2noc(C)c2C(=O)N=C(N)NCc2cc(Cl)c(NC(=O)CN(C)C)c(Cl)c2)cc1 ZINC000095575278 562770286 /nfs/dbraw/zinc/77/02/86/562770286.db2.gz NJKMPHIKUZCXJS-UHFFFAOYSA-N 0 0 533.416 3.710 1 30 KHEFRN 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/nfs/dbraw/zinc/80/40/54/291804054.db2.gz XCCVRHOIHNXBNH-TTXPQDHLSA-N 0 0 552.620 3.899 1 30 biogenic,in-vitro KHEFRN C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)C(C)=CCC(C)(C)C(=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O ZINC000095912530 291800885 /nfs/dbraw/zinc/80/08/85/291800885.db2.gz DIRGAGXDBYDWQB-BBJURYJCSA-N 0 0 712.745 3.577 1 30 biogenic,in-vitro KHEFRN C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@H]1C)OCO3 ZINC000095912563 560057029 /nfs/dbraw/zinc/05/70/29/560057029.db2.gz CFIUOXCHUGBSDK-JUJUMTCASA-N 0 0 596.629 3.888 1 30 biogenic,in-vitro KHEFRN C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@]2(CO4)C(=CC(=O)C(OC)=C2OC)[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@H]1C)OCO3 ZINC000095912565 560057022 /nfs/dbraw/zinc/05/70/22/560057022.db2.gz ZSODSWLIDALHEY-YMIPGLTLSA-N 0 0 596.629 3.888 1 30 biogenic,in-vitro KHEFRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](O[C@H]1CC(C)=C3C(=O)C=C(C)[C@@H]3[C@H]3OC(=O)[C@@H](C)[C@@H]31)CC(C)=C1C(=O)C=C(C)[C@@H]12 ZINC000095912705 560055034 /nfs/dbraw/zinc/05/50/34/560055034.db2.gz AULGBYCWKJOWIY-KVXFZUJMSA-N 0 0 504.579 3.747 1 30 biogenic,in-vitro KHEFRN CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(=COC(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000095913836 560056270 /nfs/dbraw/zinc/05/62/70/560056270.db2.gz HYFYMBIOLAVRJT-RCGDNWHNSA-N 0 0 542.669 3.990 1 30 biogenic,in-vitro KHEFRN COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H](OC(C)=O)[C@@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@]12C ZINC000095913894 560056235 /nfs/dbraw/zinc/05/62/35/560056235.db2.gz NHOIBRJOQAYBJT-ILNQTCJTSA-N 0 0 540.609 3.922 1 30 biogenic,in-vitro KHEFRN C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@](O)(C1=O)[C@H](OC(C)=O)C[C@H]1C(C)(C)[C@H](O)[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@@]12C ZINC000095914061 565185234 /nfs/dbraw/zinc/18/52/34/565185234.db2.gz XZOHHNDEJRVJSL-UIQHRUGJSA-N 0 0 634.722 3.670 1 30 biogenic,in-vitro KHEFRN C=C[C@@]1(C)CC(=O)[C@H]2[C@](O)(C1=O)[C@H](O)C[C@H]1C(C)(C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@]21C ZINC000095914064 291800929 /nfs/dbraw/zinc/80/09/29/291800929.db2.gz LFPSUBPBKLUQAL-WEQYURCXSA-N 0 0 632.706 3.878 1 30 biogenic,in-vitro KHEFRN C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@](O)(C1=O)[C@H](O)C[C@H]1C(C)(C)[C@H](O)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]12C ZINC000095914067 565185217 /nfs/dbraw/zinc/18/52/17/565185217.db2.gz JSXWPPDJFPNHQS-UIQHRUGJSA-N 0 0 634.722 3.670 1 30 biogenic,in-vitro KHEFRN C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@](O)(C1=O)[C@H](O)C[C@H]1C(C)(C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]12C ZINC000095914071 291800934 /nfs/dbraw/zinc/80/09/34/291800934.db2.gz ADVJBOBFOAHJLA-UIQHRUGJSA-N 0 0 634.722 3.670 1 30 biogenic,in-vitro KHEFRN C=C[C@@]1(C)CC(=O)[C@H]2[C@](O)(C1=O)[C@H](OC(C)=O)C[C@H]1C(C)(C)[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]21C ZINC000095914074 565185242 /nfs/dbraw/zinc/18/52/42/565185242.db2.gz RNHZJCFJGXQTMF-WEQYURCXSA-N 0 0 632.706 3.878 1 30 biogenic,in-vitro KHEFRN C=C(C)[C@]1(OC(=O)/C=C/C=C/CCCCCCCCCC)C[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]2[C@H]1O ZINC000095914241 565185492 /nfs/dbraw/zinc/18/54/92/565185492.db2.gz GXLKADKAZHQTAZ-KRECEFITSA-N 0 0 616.792 3.616 1 30 biogenic,in-vitro KHEFRN CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H](C)[C@]23O)C1=O ZINC000095914334 560055752 /nfs/dbraw/zinc/05/57/52/560055752.db2.gz FQHYQCXMFZHLAE-GXUYPTOXSA-N 0 0 572.654 3.660 1 30 biogenic,in-vitro KHEFRN C=C1[C@H]2[C@@H](OC(C)=O)[C@@H]3CC(OC(C)=O)=C(C)[C@](O)([C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)/C=C\c1ccccc1)C3(C)C ZINC000095918905 291800429 /nfs/dbraw/zinc/80/04/29/291800429.db2.gz KZNJMVNXYDZENT-SKNGPPMXSA-N 0 0 682.763 3.978 1 30 biogenic,in-vitro KHEFRN C=C1[C@@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=CCC(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(=O)c1ccccc1 ZINC000095918958 291800578 /nfs/dbraw/zinc/80/05/78/291800578.db2.gz YOAHCTQIURAMTM-DKVINYMOSA-N 0 0 654.709 3.892 1 30 biogenic,in-vitro KHEFRN C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000095918959 560054837 /nfs/dbraw/zinc/05/48/37/560054837.db2.gz PROFXVGQKORHBE-MIKNCLLVSA-N 0 0 520.619 3.567 1 30 biogenic,in-vitro KHEFRN C=C(C)[C@@]12O[C@@]3(/C=C/C=C/CCCCCCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O ZINC000096086432 562790383 /nfs/dbraw/zinc/79/03/83/562790383.db2.gz ADIURPPZKNTYEV-SPLXPWGMSA-N 0 0 642.786 3.971 1 30 KHEFRN C[C@@H](c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3ncc(NC4CCN(C5COC5)CC4)nc3c2)c1=O ZINC000096176168 562792151 /nfs/dbraw/zinc/79/21/51/562792151.db2.gz DNGYHWPWAQKWCZ-NRFANRHFSA-N 0 0 598.654 3.736 1 30 KHEFRN O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CCCCO3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176214 562792196 /nfs/dbraw/zinc/79/21/96/562792196.db2.gz NVXGGXFYXGTDPL-QFIPXVFZSA-N 0 0 544.558 3.847 1 30 KHEFRN O=C(NCC#Cc1ccc2nccc(OCC3CCOCC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176237 562792265 /nfs/dbraw/zinc/79/22/65/562792265.db2.gz NKGAEYIXRYXSFM-UHFFFAOYSA-N 0 0 544.558 3.705 1 30 KHEFRN O=C(NCC#Cc1ccc2nccc(OCC3CCOCC3)c2c1)c1cccn([C@H](CO)c2ccc(F)c(F)c2)c1=O ZINC000096176247 562792223 /nfs/dbraw/zinc/79/22/23/562792223.db2.gz RUEHXSQIKIKGAT-GDLZYMKVSA-N 0 0 573.596 3.843 1 30 KHEFRN CC(C)Nc1c2cc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)ccc2ncc1[N+](=O)[O-] ZINC000096176257 562792281 /nfs/dbraw/zinc/79/22/81/562792281.db2.gz PYUDELTZMSXYCZ-UHFFFAOYSA-N 0 0 532.507 3.628 1 30 KHEFRN CN(CCc1ccccc1)c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176260 562792315 /nfs/dbraw/zinc/79/23/15/562792315.db2.gz ULGQPQHWEXXDRW-UHFFFAOYSA-N 0 0 564.596 3.973 1 30 KHEFRN CN(Cc1ccccc1)c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176262 562792317 /nfs/dbraw/zinc/79/23/17/562792317.db2.gz HDMPYQVIOQVMFP-UHFFFAOYSA-N 0 0 550.569 3.931 1 30 KHEFRN O=C(NCC#Cc1ccc2ncnc(NCCc3ccco3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176263 562792316 /nfs/dbraw/zinc/79/23/16/562792316.db2.gz OMUUQSLWAGKZSU-UHFFFAOYSA-N 0 0 540.530 3.542 1 30 KHEFRN COc1ccc(CCNc2ncnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc32)cc1OC ZINC000096176265 562792313 /nfs/dbraw/zinc/79/23/13/562792313.db2.gz ARXNUGIREGBOFD-UHFFFAOYSA-N 0 0 610.621 3.966 1 30 KHEFRN O=C(CNc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21)c1ccccc1 ZINC000096176273 562792302 /nfs/dbraw/zinc/79/23/02/562792302.db2.gz QZFDAGYQNSGZOO-UHFFFAOYSA-N 0 0 564.552 3.589 1 30 KHEFRN COc1ccc(CCNc2ncnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc32)cc1 ZINC000096176275 562792304 /nfs/dbraw/zinc/79/23/04/562792304.db2.gz RNNNSRXPNGRIPJ-UHFFFAOYSA-N 0 0 580.595 3.958 1 30 KHEFRN CN(c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21)C(C)(C)C ZINC000096176276 562792295 /nfs/dbraw/zinc/79/22/95/562792295.db2.gz YVMMEVFHRUEESQ-UHFFFAOYSA-N 0 0 516.552 3.529 1 30 KHEFRN CCN(CC)c1ncnc2ccc(C#CCNC(=O)c3cc(Cl)nn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176300 562792319 /nfs/dbraw/zinc/79/23/19/562792319.db2.gz ICQGXCYTJZZTOH-UHFFFAOYSA-N 0 0 536.970 3.794 1 30 KHEFRN O=C(NCC#Cc1ccc2ncnc(-c3ccccc3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176322 562792337 /nfs/dbraw/zinc/79/23/37/562792337.db2.gz WESDHGZNZJHYCH-UHFFFAOYSA-N 0 0 507.500 3.962 1 30 KHEFRN Cc1n[nH]cc1-c1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176347 562792395 /nfs/dbraw/zinc/79/23/95/562792395.db2.gz HWBGNIQVIMKWFP-UHFFFAOYSA-N 0 0 510.504 3.598 1 30 KHEFRN CCN(C)c1c(C#N)cnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176357 562792362 /nfs/dbraw/zinc/79/23/62/562792362.db2.gz JTPVBAMVVHIWKZ-UHFFFAOYSA-N 0 0 511.532 3.832 1 30 KHEFRN COC(=O)CNC(=O)[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O ZINC000096258638 562792906 /nfs/dbraw/zinc/79/29/06/562792906.db2.gz XRCLQKYZYHWBGT-YIMQSPFDSA-N 0 0 713.740 3.647 1 30 KHEFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)C[C@H]1S ZINC000096270015 562793120 /nfs/dbraw/zinc/79/31/20/562793120.db2.gz RYDPXGZLAKQPJB-AUAHOFGGSA-N 0 0 652.883 3.974 1 30 KHEFRN CCO[C@H]1Oc2c(Br)cc(Br)cc2C(=O)C1=CNc1ccccc1S(N)(=O)=O ZINC000096273803 562794675 /nfs/dbraw/zinc/79/46/75/562794675.db2.gz ZNXCDQRTVIERBN-PEKVBPLLSA-N 0 0 532.210 3.793 1 30 KHEFRN CCO[C@@H]1Oc2c(Br)cc(Br)cc2C(=O)C1=CNc1ccccc1S(N)(=O)=O ZINC000096273804 562794681 /nfs/dbraw/zinc/79/46/81/562794681.db2.gz ZNXCDQRTVIERBN-ZPHJMFTNSA-N 0 0 532.210 3.793 1 30 KHEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCC(=O)NO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096286395 562796105 /nfs/dbraw/zinc/79/61/05/562796105.db2.gz VGRRIOODVFQTNF-MBGUIITASA-N 0 0 592.601 3.890 1 30 KHEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCC(=O)NO)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096286396 562796107 /nfs/dbraw/zinc/79/61/07/562796107.db2.gz NVALQOKYFLEKOH-MHTDFPPDSA-N 0 0 592.601 3.890 1 30 KHEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096286397 562796147 /nfs/dbraw/zinc/79/61/47/562796147.db2.gz CTNSZXMMRDLSRR-MHTDFPPDSA-N 0 0 592.601 3.890 1 30 KHEFRN CCOC(=O)CCCCO/N=C(/c1cccnc1)c1ccccc1C(=O)N1CCN(C(=O)[C@@H]2CS[C@@H](c3cccnc3)N2)CC1 ZINC000096300430 562796168 /nfs/dbraw/zinc/79/61/68/562796168.db2.gz IZEPJYDBAXVTOT-RLNOQBHYSA-N 0 0 630.771 3.667 1 30 KHEFRN CCOC(=O)CCCCO/N=C(/c1cccnc1)c1ccccc1C(=O)N1CCN(C(=O)[C@H]2CS[C@@H](c3cccnc3)N2)CC1 ZINC000096300431 562796206 /nfs/dbraw/zinc/79/62/06/562796206.db2.gz IZEPJYDBAXVTOT-MBIGOKDASA-N 0 0 630.771 3.667 1 30 KHEFRN CCOC(=O)CCCCO/N=C(\c1ccc(C(=O)N2CCN(C(=O)[C@@H]3CS[C@H](c4cccnc4)N3)CC2)cc1)c1cccnc1 ZINC000096300432 562796191 /nfs/dbraw/zinc/79/61/91/562796191.db2.gz QXTWRRGVIKIQFB-CDRNMMHYSA-N 0 0 630.771 3.667 1 30 KHEFRN CCOC(=O)CCCCO/N=C(\c1ccc(C(=O)N2CCN(C(=O)[C@H]3CS[C@H](c4cccnc4)N3)CC2)cc1)c1cccnc1 ZINC000096300433 562796204 /nfs/dbraw/zinc/79/62/04/562796204.db2.gz QXTWRRGVIKIQFB-ZJWBEMOTSA-N 0 0 630.771 3.667 1 30 KHEFRN CCOC(=O)CCCCO/N=C(\c1ccc(C(=O)N2CCN(C(=O)[C@@H]3CS[C@@H](c4cccnc4)N3)CC2)cc1)c1cccnc1 ZINC000096300434 562796184 /nfs/dbraw/zinc/79/61/84/562796184.db2.gz QXTWRRGVIKIQFB-XTYSDENYSA-N 0 0 630.771 3.667 1 30 KHEFRN CCOC(=O)CCCCO/N=C(\c1ccc(C(=O)N2CCN(C(=O)[C@H]3CS[C@@H](c4cccnc4)N3)CC2)cc1)c1cccnc1 ZINC000096300435 562796197 /nfs/dbraw/zinc/79/61/97/562796197.db2.gz QXTWRRGVIKIQFB-IOQTZXSBSA-N 0 0 630.771 3.667 1 30 KHEFRN 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C=C1CC[C@@H](C(=O)[C@H](C)CC)[C@@H]2[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@]3(O)COC(=O)C3)C(=C)C(=O)[C@H](O)[C@@]12C ZINC000098084795 562805736 /nfs/dbraw/zinc/80/57/36/562805736.db2.gz VVTULXPHQCXXAG-QDRJOUINSA-N 0 0 530.658 3.643 1 30 KHEFRN C=C1CC[C@@H](C(=O)[C@@H](C)CC)[C@@H]2[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@]3(O)COC(=O)C3)C(=C)C(=O)[C@H](O)[C@@]12C ZINC000098084796 562805744 /nfs/dbraw/zinc/80/57/44/562805744.db2.gz VVTULXPHQCXXAG-AQHBKHCHSA-N 0 0 530.658 3.643 1 30 KHEFRN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1CC(=O)N(c2cccc(C#N)c2)C(=O)N1Cc1ccc(Br)cc1 ZINC000098085307 562805809 /nfs/dbraw/zinc/80/58/09/562805809.db2.gz PZWUBCVHCVZUAN-LKAHAZCJSA-N 0 0 556.413 3.940 1 30 KHEFRN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1CC(=O)N(c2cccc(C#N)c2)C(=O)N1Cc1ccc(Br)cc1 ZINC000098085308 562805806 /nfs/dbraw/zinc/80/58/06/562805806.db2.gz PZWUBCVHCVZUAN-PFKOEMKTSA-N 0 0 556.413 3.940 1 30 KHEFRN Cc1ccc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)cc1NC(=O)c1ccc(NCCO)nc1 ZINC000098185257 562805935 /nfs/dbraw/zinc/80/59/35/562805935.db2.gz ZRXGRNUDAAVMME-UHFFFAOYSA-N 0 0 511.582 3.580 1 30 KHEFRN COc1cc2c(cc1OCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccncc2)CC1 ZINC000100057586 562806456 /nfs/dbraw/zinc/80/64/56/562806456.db2.gz IRUHXTQOEHKLSG-UHFFFAOYSA-N 0 0 507.664 3.638 1 30 KHEFRN O=C([O-])[C@H](Cc1ccc(-n2c3ncccc3nc2[C@@H]2COCCN2)cc1)NC1=C(Br)C(=O)C12CCCCC2 ZINC000100077392 562806673 /nfs/dbraw/zinc/80/66/73/562806673.db2.gz RWWRKXWQTNULEA-SFTDATJTSA-N 0 0 580.483 3.806 1 30 KHEFRN O=C([O-])[C@H](Cc1ccc(-n2c3ncccc3nc2[C@H]2COCCN2)cc1)NC1=C(Br)C(=O)C12CCCCC2 ZINC000100077397 562806659 /nfs/dbraw/zinc/80/66/59/562806659.db2.gz RWWRKXWQTNULEA-LEWJYISDSA-N 0 0 580.483 3.806 1 30 KHEFRN CC1=C(C)[C@@H](O)[C@@H]2/C=C/C[C@H](C)CC(C)C(=O)C(=O)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@H]13 ZINC000100091828 562806782 /nfs/dbraw/zinc/80/67/82/562806782.db2.gz VUEFRYQBOMQOMV-MLXGBZTESA-N 0 0 528.649 3.736 1 30 in-vitro KHEFRN C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)C(=O)C(C)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000100091923 562806773 /nfs/dbraw/zinc/80/67/73/562806773.db2.gz FTBNYQWFSWKCKW-WHHLLCSSSA-N 0 0 528.649 3.592 1 30 in-vitro KHEFRN C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)C(=O)C(C)C[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@@]21C ZINC000100266301 562806858 /nfs/dbraw/zinc/80/68/58/562806858.db2.gz OUMWCYMRLMEZJH-HPXKREMXSA-N 0 0 528.649 3.832 1 30 KHEFRN COC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@H](C[C@H](C)CC1=C(N2CCC2)C(=O)C=C(N)C1=O)OC ZINC000100898746 562808513 /nfs/dbraw/zinc/80/85/13/562808513.db2.gz WEABLOGXRZSEOY-PXSZNGATSA-N 0 0 617.740 3.520 1 30 KHEFRN COc1cc2c(cc1OCCN1CCOCC1)ncnc2N1CCN(C(=S)Nc2ccc(Br)cc2)CC1 ZINC000101017708 562808685 /nfs/dbraw/zinc/80/86/85/562808685.db2.gz XFBLGLIGJLWPKT-UHFFFAOYSA-N 0 0 587.544 3.851 1 30 KHEFRN CCN(CCCNC1=CC(=O)C(NCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC ZINC000101110554 562809248 /nfs/dbraw/zinc/80/92/48/562809248.db2.gz GWPNFCVXNGPDFU-UHFFFAOYSA-N 0 0 548.728 3.927 1 30 KHEFRN COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCC(Cc5ccccc5)CC4)=CC3=O)c2cc1OC ZINC000101131175 562809352 /nfs/dbraw/zinc/80/93/52/562809352.db2.gz CAXZFXRSCLKMIJ-UHFFFAOYSA-N 0 0 528.609 3.950 1 30 KHEFRN Cc1cccc(NC(=NC(=O)c2cccc(Cl)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1 ZINC000101201545 562809987 /nfs/dbraw/zinc/80/99/87/562809987.db2.gz FBHJWQXPGBUGSE-QHCPKHFHSA-N 0 0 510.038 3.850 1 30 KHEFRN Cc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1 ZINC000101201547 562809980 /nfs/dbraw/zinc/80/99/80/562809980.db2.gz RMZRWWOZDWONKS-QHCPKHFHSA-N 0 0 510.038 3.850 1 30 KHEFRN C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@@H](F)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)NC(=CC1=O)C2=O ZINC000101317904 562810304 /nfs/dbraw/zinc/81/03/04/562810304.db2.gz QTQLKYLTCWQYJB-CFXCIUAASA-N 0 0 589.705 3.739 1 30 KHEFRN C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@@H](F)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O ZINC000101318490 562810312 /nfs/dbraw/zinc/81/03/12/562810312.db2.gz MQHNEXGWJQORQE-LDWBERHMSA-N 0 0 587.689 3.515 1 30 KHEFRN COC(=O)c1[nH]c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=C(N2CCCC2)C3=O)c2nc3ccccc3c-2c1C ZINC000101410679 562810587 /nfs/dbraw/zinc/81/05/87/562810587.db2.gz GSZSYXXNPJKGNG-UHFFFAOYSA-N 0 0 523.549 3.647 1 30 KHEFRN CC1(C)CC(=O)C(=CNCCN2CCN([C@@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)C(=O)C1 ZINC000101497488 562811006 /nfs/dbraw/zinc/81/10/06/562811006.db2.gz OIGWNJHBPGIJOX-ZTAUZCEESA-N 0 0 521.445 3.515 1 30 KHEFRN CC(C)Nc1cccnc1N1CCN(C(=O)c2[nH]c3ccc(C(=O)CC(=O)C(=O)[O-])cc3c2Cl)CC1 ZINC000101659411 562811593 /nfs/dbraw/zinc/81/15/93/562811593.db2.gz NXQGTIHPVSQGNP-MOSHPQCFSA-N 0 0 511.966 3.708 1 30 KHEFRN CC(C)Nc1cccnc1N1CCN(C(=O)c2[nH]c3c(cccc3C(=O)CC(=O)C(=O)[O-])c2Cl)CC1 ZINC000101659416 562811609 /nfs/dbraw/zinc/81/16/09/562811609.db2.gz KAELLOAQGLOCNL-UYRXBGFRSA-N 0 0 511.966 3.708 1 30 KHEFRN COc1ccc([C@@H](O)CNC2=CC(=O)c3c(CCNC(=O)OC(C)(C)C)cn(S(=O)(=O)c4ccc(C)cc4)c3C2=O)cc1 ZINC000101664824 562811614 /nfs/dbraw/zinc/81/16/14/562811614.db2.gz NUAITWLULVFJFT-SANMLTNESA-N 0 0 609.701 3.695 1 30 KHEFRN COc1ccc([C@H](O)CNC2=CC(=O)c3c(CCNC(=O)OC(C)(C)C)cn(S(=O)(=O)c4ccc(C)cc4)c3C2=O)cc1 ZINC000101664826 562811589 /nfs/dbraw/zinc/81/15/89/562811589.db2.gz NUAITWLULVFJFT-AREMUKBSSA-N 0 0 609.701 3.695 1 30 KHEFRN COc1ccc([C@@H](O)CNC2=CC(=O)c3c(c(CCNC(=O)OC(C)(C)C)cn3S(=O)(=O)c3ccc(C)cc3)C2=O)cc1 ZINC000101664832 562811623 /nfs/dbraw/zinc/81/16/23/562811623.db2.gz WEOXXRYUJIISEQ-SANMLTNESA-N 0 0 609.701 3.695 1 30 KHEFRN COc1ccc([C@H](O)CNC2=CC(=O)c3c(c(CCNC(=O)OC(C)(C)C)cn3S(=O)(=O)c3ccc(C)cc3)C2=O)cc1 ZINC000101664834 562811584 /nfs/dbraw/zinc/81/15/84/562811584.db2.gz WEOXXRYUJIISEQ-AREMUKBSSA-N 0 0 609.701 3.695 1 30 KHEFRN C/C(=C\c1csc(CO)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000101676848 562811696 /nfs/dbraw/zinc/81/16/96/562811696.db2.gz UKIMCRYGLFQEOE-RGJAOAFDSA-N 0 0 523.692 3.661 1 30 KHEFRN CN(C)C=[NH+]c1nc2c(ncn2COCCO[P@](=O)(Oc2ccccc2)N2CCC[C@H]2C(=O)OCc2ccccc2)c(=O)[n-]1 ZINC000101739186 562812031 /nfs/dbraw/zinc/81/20/31/562812031.db2.gz WTOPSDRGBROSQP-IXHRIGNWSA-N 0 0 623.607 3.727 1 30 KHEFRN CN(C)C=[NH+]c1nc2c(ncn2COCCO[P@@](=O)(Oc2ccccc2)N2CCC[C@H]2C(=O)OCc2ccccc2)c(=O)[n-]1 ZINC000101739191 562812051 /nfs/dbraw/zinc/81/20/51/562812051.db2.gz WTOPSDRGBROSQP-ZNUUZCFZSA-N 0 0 623.607 3.727 1 30 KHEFRN CN(C)C=[NH+]c1nc2c(ncn2COCCO[P@](=O)(NC(C)(C)C(=O)OCc2ccccc2)Oc2ccccc2)c(=O)[n-]1 ZINC000101741525 562812049 /nfs/dbraw/zinc/81/20/49/562812049.db2.gz IZVPRRPLWQYLHM-DJPXDXETSA-N 0 0 611.596 3.630 1 30 KHEFRN CN(C)C=[NH+]c1nc2c(ncn2COCCO[P@@](=O)(NC(C)(C)C(=O)OCc2ccccc2)Oc2ccccc2)c(=O)[n-]1 ZINC000101741531 562812025 /nfs/dbraw/zinc/81/20/25/562812025.db2.gz IZVPRRPLWQYLHM-CJXJZGLCSA-N 0 0 611.596 3.630 1 30 KHEFRN CO[C@H]1CCC=C(C)C(=O)NC2=CC(=O)C(N3CCC3)C(=C[C@@H](C)C[C@H](OC)[C@@H](F)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000102166827 562812827 /nfs/dbraw/zinc/81/28/27/562812827.db2.gz WWBVKMMJBOAJDJ-RYDNFTSWSA-N 0 0 589.705 3.669 1 30 KHEFRN COC(=O)COc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OCC(=O)OC)c(OC)c2)cc1OC ZINC000102202620 562812921 /nfs/dbraw/zinc/81/29/21/562812921.db2.gz LXBNYFILNHOWEE-OEHUVLJNSA-N 0 0 512.511 3.545 1 30 KHEFRN COC(=O)C(O)=CC(=O)c1cc(NC(=O)C=Cc2ccc(O)c(O)c2)cc(NC(=O)C=Cc2ccc(O)c(O)c2)c1 ZINC000102259958 562813063 /nfs/dbraw/zinc/81/30/63/562813063.db2.gz XUMGSAUOUDZIER-VQCXEFMESA-N 0 0 560.515 3.610 1 30 KHEFRN CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N\CCOC)OC(=O)N2C1=O ZINC000102267274 562813048 /nfs/dbraw/zinc/81/30/48/562813048.db2.gz QFZJXOXFSYHDCK-RJZODMJJSA-N 0 0 541.604 3.928 1 30 KHEFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/C2CC(C)(C)N(O)C(C)(C)C2)c1C3 ZINC000102823769 562813383 /nfs/dbraw/zinc/81/33/83/562813383.db2.gz DDAMHYIMJXOLPS-BEXYWKQTSA-N 0 0 529.617 3.866 1 30 KHEFRN CO[C@@H]1C=CC=C(C)C(=O)NC2=C(C=NC(C)(C)C)C(=O)C(OC)C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000102938154 562813598 /nfs/dbraw/zinc/81/35/98/562813598.db2.gz MCWXLLZNLHMYJE-DGTJSUDNSA-N 0 0 643.778 3.648 1 30 KHEFRN Cc1nc2c(s1)C(=O)C=C(NCCCN(C)CCCNC1=CC(=O)c3nc(-c4cc(F)ccc4F)oc3C1=O)C2=O ZINC000102998895 562814013 /nfs/dbraw/zinc/81/40/13/562814013.db2.gz GAKKGSMRAKEWDN-UHFFFAOYSA-N 0 0 581.601 3.502 1 30 KHEFRN CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1n1cc(CNC2=C(Br)C(=O)c3ccccc3C2=O)nn1 ZINC000103154295 562814513 /nfs/dbraw/zinc/81/45/13/562814513.db2.gz RLTXFXYHQISJCL-AREMUKBSSA-N 0 0 559.376 3.580 1 30 KHEFRN CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1n1cc(CNC2=C(Br)C(=O)c3ccccc3C2=O)nn1 ZINC000103154296 562814524 /nfs/dbraw/zinc/81/45/24/562814524.db2.gz 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ZINC000103208184 562816529 /nfs/dbraw/zinc/81/65/29/562816529.db2.gz LZIBTJSISSUOTQ-UHFFFAOYSA-N 0 0 593.365 3.987 1 30 KHEFRN CC(=O)N1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc43)n2)CC1 ZINC000103210209 562816655 /nfs/dbraw/zinc/81/66/55/562816655.db2.gz ILVRKNWQDXWDMD-UHFFFAOYSA-N 0 0 535.490 3.910 1 30 KHEFRN O=[N+]([O-])/N=C1\N(CCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1 ZINC000103213128 562816807 /nfs/dbraw/zinc/81/68/07/562816807.db2.gz RDIPHPQKELWTIH-LQAAPGBJSA-N 0 0 607.503 3.765 1 30 KHEFRN CN1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc43)n2)CC1 ZINC000103213317 562816872 /nfs/dbraw/zinc/81/68/72/562816872.db2.gz NHMNGSPWGRVAFT-UHFFFAOYSA-N 0 0 507.480 3.993 1 30 KHEFRN COc1ccc(/C=N/n2c(=S)n(CN3CCN(c4nc(C)cc(C)n4)CC3)nc2C(F)(F)F)cc1 ZINC000103217839 562817247 /nfs/dbraw/zinc/81/72/47/562817247.db2.gz JRTCVPRQIBPWLJ-LGJNPRDNSA-N 0 0 506.558 3.510 1 30 KHEFRN CC(C)(CCN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-])CCN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-] ZINC000103220777 562817448 /nfs/dbraw/zinc/81/74/48/562817448.db2.gz STRMCUCFXKFYOH-WTMPVAMOSA-N 0 0 607.503 3.621 1 30 KHEFRN O=[N+]([O-])/N=C1/N(Cc2ccc(CN3CCN(Cc4ccc(Cl)nc4)/C3=N\[N+](=O)[O-])s2)CCN1Cc1ccc(Cl)nc1 ZINC000103222551 562817510 /nfs/dbraw/zinc/81/75/10/562817510.db2.gz CWUFWAMBOVQRTB-HCTXVGCHSA-N 0 0 619.495 3.576 1 30 KHEFRN C#CCCCOc1ccc(C(=O)c2cccc(OCCN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)c2)cc1 ZINC000103247260 562819949 /nfs/dbraw/zinc/81/99/49/562819949.db2.gz LMHCSROINXGOON-UHFFFAOYSA-N 0 0 550.615 3.900 1 30 KHEFRN N#CNC(=NCCCCCCCC(=O)N(Cc1ccccc1)OCCN1CCOCC1)Nc1ccncc1 ZINC000103247761 562820002 /nfs/dbraw/zinc/82/00/02/562820002.db2.gz IHVUATFGHBEYDR-UHFFFAOYSA-N 0 0 521.666 3.553 1 30 KHEFRN CC(C)(C)C#C[C@@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000103263630 562821756 /nfs/dbraw/zinc/82/17/56/562821756.db2.gz CMHCVXHGXOKFNA-GOSISDBHSA-N 0 0 564.552 3.905 1 30 KHEFRN CC(C)(C)C#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000103263632 562821742 /nfs/dbraw/zinc/82/17/42/562821742.db2.gz CMHCVXHGXOKFNA-SFHVURJKSA-N 0 0 564.552 3.905 1 30 KHEFRN O=C(CCCCCN1C(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2S1(=O)=O)NO ZINC000103266742 562822354 /nfs/dbraw/zinc/82/23/54/562822354.db2.gz NQPBBFIBRRFYQQ-UHFFFAOYSA-N 0 0 507.568 3.816 1 30 KHEFRN C[C@@H](O)c1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1 ZINC000103268848 562822739 /nfs/dbraw/zinc/82/27/39/562822739.db2.gz ORSMTWHWNMSKNS-OLZOCXBDSA-N 0 0 534.495 3.776 1 30 KHEFRN C[C@H](O)c1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1 ZINC000103268851 562822708 /nfs/dbraw/zinc/82/27/08/562822708.db2.gz ORSMTWHWNMSKNS-STQMWFEESA-N 0 0 534.495 3.776 1 30 KHEFRN COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)[C@@H]4CSCN4[C@]34C(=O)Nc3ccc(F)cc34)c2c1 ZINC000103269738 562822833 /nfs/dbraw/zinc/82/28/33/562822833.db2.gz 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COc1ccc2[nH]cc(C(=O)[C@]3(C#N)[C@@H](c4ncc[nH]4)CN(C)[C@@]34c3cc(I)ccc3NC4=O)c2c1 ZINC000103269840 562822855 /nfs/dbraw/zinc/82/28/55/562822855.db2.gz OJMCIXHNCQGEJP-JSRBVGTNSA-N 0 0 592.397 3.774 1 30 KHEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1nc(CC#N)[nH]c(=O)c1[C@H]2c1ccc(F)cc1 ZINC000103278926 562823354 /nfs/dbraw/zinc/82/33/54/562823354.db2.gz LDKAKRDAYNOKEL-QFIPXVFZSA-N 0 0 533.585 3.549 1 30 KHEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1nc(CC#N)[nH]c(=O)c1[C@@H]2c1ccc(F)cc1 ZINC000103278928 562823386 /nfs/dbraw/zinc/82/33/86/562823386.db2.gz LDKAKRDAYNOKEL-JOCHJYFZSA-N 0 0 533.585 3.549 1 30 KHEFRN CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C/C(=N\O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@]21C ZINC000103279399 562823415 /nfs/dbraw/zinc/82/34/15/562823415.db2.gz GLRSEZYDAWCYTN-IBLQXDNLSA-N 0 0 529.586 3.951 1 30 KHEFRN Cc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2c1ccc(S(N)(=O)=O)cc1 ZINC000103280605 562823483 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/nfs/dbraw/zinc/88/93/44/562889344.db2.gz SFIMJDKEAAKAPV-JXVHPGMRSA-N 0 0 753.842 3.990 1 30 KHEFRN COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)NC2=C(C)C(OC(C)=O)=c3c(c(O)c(C)c4c3=C(OCO4)C(C)=C[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O ZINC000299844451 562889348 /nfs/dbraw/zinc/88/93/48/562889348.db2.gz SFIMJDKEAAKAPV-UELUOQAFSA-N 0 0 753.842 3.990 1 30 KHEFRN CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C ZINC000299847731 562890028 /nfs/dbraw/zinc/89/00/28/562890028.db2.gz CIWBQSYVNNPZIQ-IOTWMFBVSA-N 0 0 504.595 3.818 1 30 KHEFRN C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)CN1CCCCC1 ZINC000299850201 562890630 /nfs/dbraw/zinc/89/06/30/562890630.db2.gz BHGCGWPOFJHTMC-OUXVDXBTSA-N 0 0 521.610 3.764 1 30 KHEFRN C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)c1ccccn1 ZINC000299852550 562890948 /nfs/dbraw/zinc/89/09/48/562890948.db2.gz UOEXTIQXBTWSEI-YUROPJNYSA-N 0 0 501.535 3.987 1 30 KHEFRN CC(C)(C)OC(=O)Nc1cccc(COC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)c1 ZINC000299852596 562890940 /nfs/dbraw/zinc/89/09/40/562890940.db2.gz VBXLUALXOZJJHK-XWGVYQGASA-N 0 0 558.676 3.809 1 30 KHEFRN C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)c1ccncc1 ZINC000299852692 562890992 /nfs/dbraw/zinc/89/09/92/562890992.db2.gz WKKUYCSKJQTZEO-GJYLEGEASA-N 0 0 501.535 3.987 1 30 KHEFRN CCN(CC)CC(=O)OC/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O ZINC000299852741 562890969 /nfs/dbraw/zinc/89/09/69/562890969.db2.gz WWINSPQMNZXMOR-FWXSWFCJSA-N 0 0 509.599 3.620 1 30 KHEFRN C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)c1cccnc1 ZINC000299852944 562891029 /nfs/dbraw/zinc/89/10/29/562891029.db2.gz ZSOFJUIAJLLJBK-XGUHNTRNSA-N 0 0 501.535 3.987 1 30 KHEFRN COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCN3CCOCC3)nc(-c3cccnc3)n2)c1 ZINC000299854965 562891517 /nfs/dbraw/zinc/89/15/17/562891517.db2.gz BUFPQXRLSMHRJW-UHFFFAOYSA-N 0 0 510.602 3.654 1 30 KHEFRN C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)C(C)=CCC(C)(C)C(=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O ZINC000299856959 562892037 /nfs/dbraw/zinc/89/20/37/562892037.db2.gz DIRGAGXDBYDWQB-FGSBCFCOSA-N 0 0 712.745 3.577 1 30 KHEFRN C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O ZINC000299857052 562892045 /nfs/dbraw/zinc/89/20/45/562892045.db2.gz DQOWHTFHFLRPDX-URDKQJIJSA-N 0 0 642.742 3.749 1 30 KHEFRN CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCC#N)CCn1cnc2c1nc(N)[nH]c2=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)C ZINC000299857150 562892067 /nfs/dbraw/zinc/89/20/67/562892067.db2.gz CQVNIADHFOYQFO-KYJUHHDHSA-N 0 0 733.811 3.828 1 30 KHEFRN Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCN3CCOCC3)nc(-c3cccnc3)n2)c1 ZINC000299859814 562892799 /nfs/dbraw/zinc/89/27/99/562892799.db2.gz YQMQONLFNKOWAC-UHFFFAOYSA-N 0 0 510.602 3.741 1 30 KHEFRN O=c1[nH]c2ccccc2n1C1CCN(CC#CCN2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)CC1 ZINC000299866373 562894619 /nfs/dbraw/zinc/89/46/19/562894619.db2.gz OSRJKBCDQRWUJZ-UDPYREPESA-N 0 0 542.639 3.862 1 30 KHEFRN COCCOCCOC(=O)OCn1ccc(=NC(=NCCCCCCOc2ccc(Cl)cc2)NC#N)cc1 ZINC000377769343 562895953 /nfs/dbraw/zinc/89/59/53/562895953.db2.gz RBSKWSZFKBLDEF-UHFFFAOYSA-N 0 0 548.040 3.882 1 30 KHEFRN N#C[N-][N+](=O)c1ccc(C(=O)NCCCCCCN=C(NC#N)NCCCOc2cccc(C[NH+]3CCCCC3)c2)cc1 ZINC000377825239 562896175 /nfs/dbraw/zinc/89/61/75/562896175.db2.gz IFUVCGNIGIGGFW-UHFFFAOYSA-O 0 0 588.737 3.844 1 30 KHEFRN CCOC(=O)C[C@H]1CC[C@H](N2CC(=O)N3Cc4cc(OCc5cccc(C#N)c5)ccc4C[C@@H]3C2=O)CC1 ZINC000473086095 562897054 /nfs/dbraw/zinc/89/70/54/562897054.db2.gz ASODNACCAKQQAA-CMTYHFORSA-N 0 0 515.610 3.745 1 30 KHEFRN CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000473090469 562897552 /nfs/dbraw/zinc/89/75/52/562897552.db2.gz VTDNQWFLUBQQIM-NGSHPTGOSA-N 0 0 508.766 3.843 1 30 KHEFRN CCOC(=O)C[C@]1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)NC)c(F)c1 ZINC000473099521 562898024 /nfs/dbraw/zinc/89/80/24/562898024.db2.gz GCRFHPOLROUWST-HSZRJFAPSA-N 0 0 536.507 3.926 1 30 KHEFRN CCOC(=O)C[C@@]1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)NC)c(F)c1 ZINC000473099526 562898014 /nfs/dbraw/zinc/89/80/14/562898014.db2.gz GCRFHPOLROUWST-QHCPKHFHSA-N 0 0 536.507 3.926 1 30 KHEFRN CNOC(=O)[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Br)cc2)C[C@H]1C ZINC000473105036 562898191 /nfs/dbraw/zinc/89/81/91/562898191.db2.gz RESGMVWDDFZYPG-CGYQNGNCSA-N 0 0 556.461 3.825 1 30 KHEFRN CNOC(=O)[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Br)cc2)C[C@@H]1C ZINC000473105037 562898169 /nfs/dbraw/zinc/89/81/69/562898169.db2.gz RESGMVWDDFZYPG-GRWTVWFQSA-N 0 0 556.461 3.825 1 30 KHEFRN CNOC(=O)[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Br)cc2)C[C@H]1C ZINC000473105038 562898189 /nfs/dbraw/zinc/89/81/89/562898189.db2.gz RESGMVWDDFZYPG-LQNXUBFPSA-N 0 0 556.461 3.825 1 30 KHEFRN CNOC(=O)[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Br)cc2)C[C@@H]1C ZINC000473105039 562898163 /nfs/dbraw/zinc/89/81/63/562898163.db2.gz RESGMVWDDFZYPG-YBVWCTEOSA-N 0 0 556.461 3.825 1 30 KHEFRN C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000473106898 562898262 /nfs/dbraw/zinc/89/82/62/562898262.db2.gz ZASPFNTXFLESNS-PLZPTFKGSA-N 0 0 700.608 3.531 1 30 KHEFRN COc1cccc2c1/C(=N/C[C@@]1(c3ccccc3)CC[C@@H](NC(=O)OCC(F)(F)F)CC1)NS2(=O)=O ZINC000473114346 562898920 /nfs/dbraw/zinc/89/89/20/562898920.db2.gz MWGJTTLXQUOTQV-QBNMFFNISA-N 0 0 525.549 3.903 1 30 KHEFRN Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(Br)cc2)n1 ZINC000473116248 562899140 /nfs/dbraw/zinc/89/91/40/562899140.db2.gz WCLJPRMSMYKSCN-UHFFFAOYSA-N 0 0 501.362 3.932 1 30 KHEFRN N#Cc1ccc(Nc2nc(Nc3ccc4cc(C#N)ccc4c3F)nc(OCCCN3CCOCC3)n2)cc1 ZINC000473116261 562899141 /nfs/dbraw/zinc/89/91/41/562899141.db2.gz WIBWASSMEMWNBW-UHFFFAOYSA-N 0 0 524.560 3.917 1 30 KHEFRN COC[C@H](C)Oc1cc(C#Cc2cccc(OCC[NH+]3CCCCC3)c2)cc(C(=O)N=c2ccn(C)[nH]2)c1 ZINC000473120354 562899316 /nfs/dbraw/zinc/89/93/16/562899316.db2.gz CNLSRXPEUCFZDV-QHCPKHFHSA-N 0 0 516.642 3.773 1 30 KHEFRN Cn1cc2c(nc(=NC(=Nc3ccc([N+](=O)[O-])cc3)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)[nH]1 ZINC000473123577 562899577 /nfs/dbraw/zinc/89/95/77/562899577.db2.gz LYRLFABUAACRAW-UHFFFAOYSA-N 0 0 539.472 3.721 1 30 KHEFRN CN1c2ccc(NC(=O)CCCCCCC(=O)NO)cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@H]12 ZINC000473124724 562899636 /nfs/dbraw/zinc/89/96/36/562899636.db2.gz OKMUNVLPDJTEGE-AREMUKBSSA-N 0 0 505.575 3.805 1 30 KHEFRN CN1c2ccc(NC(=O)CCCCCCC(=O)NO)cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@@H]12 ZINC000473124726 562899639 /nfs/dbraw/zinc/89/96/39/562899639.db2.gz OKMUNVLPDJTEGE-SANMLTNESA-N 0 0 505.575 3.805 1 30 KHEFRN COC[C@H](C)Oc1cc(C#Cc2cccc(NCCn3ccnc3C)c2)cc(C(=O)N=c2ccn(C)[nH]2)c1 ZINC000473124799 562899674 /nfs/dbraw/zinc/89/96/74/562899674.db2.gz PHPGEFZFXQKVHC-NRFANRHFSA-N 0 0 512.614 3.525 1 30 KHEFRN COc1cccc(N=C(N=c2nc3[nH]n(C)cc3c3nc(-c4ccco4)nn32)Nc2cccc(OC)c2)c1 ZINC000473126429 562899773 /nfs/dbraw/zinc/89/97/73/562899773.db2.gz TVTQPGIMAKWXPU-UHFFFAOYSA-N 0 0 509.530 3.922 1 30 KHEFRN COc1ccc(N=C(N=c2nc3[nH]n(C)cc3c3nc(-c4ccco4)nn32)Nc2ccc(OC)cc2)cc1 ZINC000473128016 562899873 /nfs/dbraw/zinc/89/98/73/562899873.db2.gz XXKKKLBKXQUNHG-UHFFFAOYSA-N 0 0 509.530 3.922 1 30 KHEFRN CC1=C[C@@H](C)CC=C[C@H]2[C@H](O)[C@@]3(C)O[C@@]4(Cc5c[nH]c6ccccc56)NC(=O)[C@]2(C(=O)CCC(=O)C1=O)[C@H]4[C@@H]3C ZINC000473129076 562900025 /nfs/dbraw/zinc/90/00/25/562900025.db2.gz FMJFHKTWWXZEKF-UTMCGNCOSA-N 0 0 544.648 3.585 1 30 KHEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(=O)[nH]2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000473129461 562900032 /nfs/dbraw/zinc/90/00/32/562900032.db2.gz GUVBGAAMUUDQHR-HQLHNDLESA-N 0 0 503.665 3.763 1 30 KHEFRN CC(C)(O)[C@H](O)[C@H]1C[C@@H]([C@@H]2CC=C3[C@@]2(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]32C)C(=O)O1 ZINC000473135417 562900702 /nfs/dbraw/zinc/90/07/02/562900702.db2.gz PBMIHQFKVOCZOV-RPXOSLCWSA-N 0 0 500.676 3.971 1 30 KHEFRN CC(C)(C#N)c1cc(Cn2cncn2)cc(Sc2ccc(OS(N)(=O)=O)c(Br)c2)c1 ZINC000473136266 562900995 /nfs/dbraw/zinc/90/09/95/562900995.db2.gz OYRNXFDENRWGED-UHFFFAOYSA-N 0 0 508.423 3.624 1 30 KHEFRN CCc1nc([N+](=O)[O-])c(N2CCN(C(=NNc3ccc4c(C)cc(=O)oc4c3)C(C)=O)CC2)n1Cc1ccccc1 ZINC000473136699 562901084 /nfs/dbraw/zinc/90/10/84/562901084.db2.gz UHUUSPUGNZSPMZ-QVAGMWBUSA-N 0 0 557.611 3.953 1 30 KHEFRN CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473144740 562901238 /nfs/dbraw/zinc/90/12/38/562901238.db2.gz AVFPEYGKWMQAHW-KAKVLOAGSA-N 0 0 568.759 3.818 1 30 KHEFRN CCCCCCCCCC(=O)N[C@@H](Cc1ccccn1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000473150209 562901542 /nfs/dbraw/zinc/90/15/42/562901542.db2.gz 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3.606 3 30 KHEFRN COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CN1CCCOC(C)C ZINC000013816696 561732124 /nfs/dbraw/zinc/73/21/24/561732124.db2.gz FPFSEKIJCFLKJW-AREMUKBSSA-N 0 0 501.601 3.984 3 30 KHEFRN COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CN1CCCOC(C)C ZINC000013816700 561732138 /nfs/dbraw/zinc/73/21/38/561732138.db2.gz FPFSEKIJCFLKJW-SANMLTNESA-N 0 0 501.601 3.984 3 30 KHEFRN COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1cccc(C#N)c1 ZINC000013816738 561732131 /nfs/dbraw/zinc/73/21/31/561732131.db2.gz KUKUAHKVMDCKSZ-ZPKXTLNISA-N 0 0 518.529 3.986 3 30 KHEFRN COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1cccc(C#N)c1 ZINC000013816742 561732148 /nfs/dbraw/zinc/73/21/48/561732148.db2.gz KUKUAHKVMDCKSZ-MDSLYVRMSA-N 0 0 518.529 3.986 3 30 KHEFRN COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCOC(C)C ZINC000013816795 561732140 /nfs/dbraw/zinc/73/21/40/561732140.db2.gz GUSYKTRVPQMIMX-CEDXRMIFSA-N 0 0 517.582 3.725 3 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