smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1CC(CNC(=O)c2cccc(I)c2Br)C1 ZINC000042750436 518658658 /nfs/dbraw/zinc/65/86/58/518658658.db2.gz KRKFARNUFUUNSS-UHFFFAOYSA-N 0 0 406.061 3.750 10 30 HHEERN CC(C)(C)NNC(=Cc1occc(=O)c1O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000109215006 518704830 /nfs/dbraw/zinc/70/48/30/518704830.db2.gz IPOQVQQPYRFZTM-LPYMAVHISA-N 0 0 412.273 3.578 10 30 HHEERN C=CCSc1ccccc1NC(=O)Cn1c2cc(C)nn2c2ccccc2c1=O ZINC000032810246 519078081 /nfs/dbraw/zinc/07/80/81/519078081.db2.gz IIWBWRSPGGUALJ-UHFFFAOYSA-N 0 0 404.495 3.874 10 30 HHEERN N#CC1(C#N)[C@H]2C=Cc3cccnc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000033725480 526430676 /nfs/dbraw/zinc/43/06/76/526430676.db2.gz CMOMZCCVCPLMGI-YPAWHYETSA-N 0 0 403.445 3.761 10 30 HHEERN CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000003915122 557503497 /nfs/dbraw/zinc/50/34/97/557503497.db2.gz DRSFVGQMPYTGJY-GNSLJVCWSA-N 0 0 400.515 3.546 10 30 in-man HHEERN Cc1cc(C)n(-c2nc(N=NCc3ccccn3)nc(Nc3cccc(Cl)c3)n2)n1 ZINC000020353090 558356915 /nfs/dbraw/zinc/35/69/15/558356915.db2.gz XQQMRFKSKUHSGK-FSJBWODESA-N 0 0 419.880 3.912 10 30 HHEERN OC/C(I)=C\[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000097949861 559124815 /nfs/dbraw/zinc/12/48/15/559124815.db2.gz WJEAGGFJUHJNFN-REJIZHKJSA-N 0 0 401.994 3.766 10 30 HHEERN O=S(=O)(OCC(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103624206 568937501 /nfs/dbraw/zinc/93/75/01/568937501.db2.gz ATMKLIOVAVUSDM-UHFFFAOYSA-N 0 0 414.139 3.659 10 30 HHEERN Cc1ccc(NC(=O)CN2CCC[C@H](n3ncc(N(C)C(C)C)cc3=O)C2)c(C)c1 ZINC000328602895 569416816 /nfs/dbraw/zinc/41/68/16/569416816.db2.gz DBFLHUKKDYCTAZ-IBGZPJMESA-N 0 0 411.550 3.630 10 30 HHEERN C[C@H](NC(=O)[C@H]1C[C@@]12CC(C)(C)Oc1ccccc12)c1cccc(S(N)(=O)=O)c1 ZINC000328605005 569417860 /nfs/dbraw/zinc/41/78/60/569417860.db2.gz LWIPQGHNJGWLCD-OHOGDBNVSA-N 0 0 414.527 3.871 10 30 HHEERN NS(=O)(=O)c1ccc(N=NCc2c3ccccc3cc3ccccc32)c([N+](=O)[O-])c1 ZINC000009096715 527315501 /nfs/dbraw/zinc/31/55/01/527315501.db2.gz NNPPVIWLCDMOLI-YDZHTSKRSA-N 0 0 420.450 3.995 10 30 HHEERN COc1cc([C@@H]2c3cc4c(cc3OC3=C2C(=O)CCC3)OCO4)cc(OC)c1OC ZINC000003053323 557443455 /nfs/dbraw/zinc/44/34/55/557443455.db2.gz GEWULXLJEXFQLW-OAQYLSRUSA-N 0 0 410.422 3.973 10 30 HHEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000020028957 558323426 /nfs/dbraw/zinc/32/34/26/558323426.db2.gz UJNPDSQLJPFCOY-SDDDUWNISA-N 0 0 417.889 3.516 10 30 HHEERN COC(=O)c1ccc(/N=C2\S/C(=C\c3cccc(OC)c3OC)C(=O)N2C)cc1 ZINC000101026875 559142803 /nfs/dbraw/zinc/14/28/03/559142803.db2.gz DHNRIZATWQTCPH-JNJIEWIHSA-N 0 0 412.467 3.724 10 30 HHEERN O=C(Cc1ccccc1)N1CCC[C@@]2(C1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309820 568724066 /nfs/dbraw/zinc/72/40/66/568724066.db2.gz WGTBZSSFJABYDK-DEOSSOPVSA-N 0 0 403.530 3.864 10 30 biogenic HHEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)Cc2cccnc2)C1 ZINC000328603323 569416891 /nfs/dbraw/zinc/41/68/91/569416891.db2.gz FQNHQLRQEOIOBN-IBGZPJMESA-N 0 0 417.513 3.541 10 30 HHEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)NC[C@@H](O)c1ccc2ccccc2c1 ZINC000328604150 569417238 /nfs/dbraw/zinc/41/72/38/569417238.db2.gz IQDWMGNNTCPUGT-WWNPGLIZSA-N 0 0 423.513 3.841 10 30 HHEERN Cn1cc(C(N)=O)c([C@@H]2CCCN(C(=O)N[C@@H](c3ccco3)c3ccccc3)C2)n1 ZINC000328604669 569417715 /nfs/dbraw/zinc/41/77/15/569417715.db2.gz KUHYBVCEYJCHGL-OXQOHEQNSA-N 0 0 407.474 3.779 10 30 HHEERN CC(C)(C)c1nc(CNC(=O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3F)c2)no1 ZINC000328606633 569418600 /nfs/dbraw/zinc/41/86/00/569418600.db2.gz SFEYHJOMSOWFNE-KBXCAEBGSA-N 0 0 413.453 3.926 10 30 HHEERN CN(C)c1nc(CNC(=O)[C@H]2CCO[C@@H]2c2ccnn2Cc2ccccc2)cs1 ZINC000328608275 569419490 /nfs/dbraw/zinc/41/94/90/569419490.db2.gz YNEKWTPFVZLWBG-HKUYNNGSSA-N 0 0 411.531 3.688 10 30 HHEERN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](CO)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000022061053 519758125 /nfs/dbraw/zinc/75/81/25/519758125.db2.gz NKGLDEZBTQRRJN-JJBQEIILSA-N 0 0 402.531 3.628 10 30 in-vitro HHEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)NCc1cccc(OC(F)F)c1 ZINC000328606370 569418423 /nfs/dbraw/zinc/41/84/23/569418423.db2.gz RHSRLXLZWOPANE-WMZOPIPTSA-N 0 0 409.433 3.755 10 30 HHEERN C=CCC[C@](C(=O)OC)(N(CC=C)S(=O)(=O)c1ccc(C)cc1)C(F)(F)F ZINC000043464693 518728033 /nfs/dbraw/zinc/72/80/33/518728033.db2.gz YKRAHBVYQQIYCT-QGZVFWFLSA-N 0 0 405.438 3.612 10 30 HHEERN CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000013424328 524081470 /nfs/dbraw/zinc/08/14/70/524081470.db2.gz SWVAKRDTQKUKTK-DVCONVQISA-N 0 0 417.918 3.616 10 30 HHEERN Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](C)CN(C(=O)OC(C)(C)C)CC2(F)F)cc1 ZINC000307448760 525624292 /nfs/dbraw/zinc/62/42/92/525624292.db2.gz MSKHTHJLJMSQPV-DZGCQCFKSA-N 0 0 405.463 3.591 10 30 HHEERN O=[N+]([O-])c1cc(/C=N\NC(=S)NCc2ccccc2)ccc1Sc1ncccn1 ZINC000033415321 527326340 /nfs/dbraw/zinc/32/63/40/527326340.db2.gz BEISRXGLLLLMCA-QRVIBDJDSA-N 0 0 424.511 3.534 10 30 HHEERN Cc1ccc(C=NNc2nnc(SCC(=O)c3ccc(Br)cc3)[nH]2)o1 ZINC000020407308 558360409 /nfs/dbraw/zinc/36/04/09/558360409.db2.gz JOINUTXVEJBNNB-QGMBQPNBSA-N 0 0 420.292 3.890 10 30 HHEERN CCCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N ZINC000048524433 558799790 /nfs/dbraw/zinc/79/97/90/558799790.db2.gz DEXDEENFJMWCDE-UHFFFAOYSA-N 0 0 416.397 3.703 10 30 HHEERN COc1ccc([C@@H]2CC(=O)c3cc(C#N)c(=O)n(-c4cccc(C)c4)c3C2)cc1OC ZINC000032985462 558805811 /nfs/dbraw/zinc/80/58/11/558805811.db2.gz LBOULJKGNLZMPD-KRWDZBQOSA-N 0 0 414.461 3.948 10 30 HHEERN N#Cc1cccc(NC(=O)CN2CCCC[C@H]2c2nnc(-c3ccccc3F)o2)c1 ZINC000583621434 560776928 /nfs/dbraw/zinc/77/69/28/560776928.db2.gz JWFSUUKCQYLOLM-IBGZPJMESA-N 0 0 405.433 3.913 10 30 HHEERN COc1cccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)c1O ZINC000018196346 560782601 /nfs/dbraw/zinc/78/26/01/560782601.db2.gz PVIOSLNWQGYYDL-HWPZZCPQSA-N 0 0 409.467 3.849 10 30 HHEERN Cc1ccc(C)c(NC(=O)CN(c2sc3c(c2C#N)CCCC3)S(C)(=O)=O)c1 ZINC000096193980 568703864 /nfs/dbraw/zinc/70/38/64/568703864.db2.gz UECCAFKLTALAMY-UHFFFAOYSA-N 0 0 417.556 3.520 10 30 HHEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)NC[C@H](O)c1ccc2ccccc2c1 ZINC000328604148 569417219 /nfs/dbraw/zinc/41/72/19/569417219.db2.gz IQDWMGNNTCPUGT-PMVMPFDFSA-N 0 0 423.513 3.841 10 30 HHEERN COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000328607101 569418735 /nfs/dbraw/zinc/41/87/35/569418735.db2.gz UMVMMKIJKWEJSN-XOBRGWDASA-N 0 0 419.441 3.829 10 30 HHEERN C#CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NCC=C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840501 291246544 /nfs/dbraw/zinc/24/65/44/291246544.db2.gz XTMDPIGOMXNQIL-LRGPAACISA-N 0 0 415.603 3.522 10 30 HHEERN COc1cccc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1O ZINC000018196348 560782546 /nfs/dbraw/zinc/78/25/46/560782546.db2.gz PVIOSLNWQGYYDL-MGPLVRAMSA-N 0 0 409.467 3.849 10 30 HHEERN Cc1ccc(C(=O)N2CCC[C@@]3(C2)Nc2cccnc2NC3=NC2CCCC2)cn1 ZINC000096309786 568673929 /nfs/dbraw/zinc/67/39/29/568673929.db2.gz FXMUICTUDBMLDJ-QHCPKHFHSA-N 0 0 404.518 3.639 10 30 HHEERN COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccc(OC)c(Cl)c3)c2C)C1=O ZINC000033778264 522871782 /nfs/dbraw/zinc/87/17/82/522871782.db2.gz AFPHSPMWFPKQBW-MFOYZWKCSA-N 0 0 400.862 3.716 10 30 HHEERN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000005091910 557634768 /nfs/dbraw/zinc/63/47/68/557634768.db2.gz WCQRXQAHHOUKPY-VSBBXQKDSA-N 0 0 411.801 3.649 10 30 HHEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000020028983 558323391 /nfs/dbraw/zinc/32/33/91/558323391.db2.gz NQIWCJXUGFQTPM-SDDDUWNISA-N 0 0 417.889 3.516 10 30 HHEERN O=C(CSc1n[nH]c(N=NC2CCCC2)n1)NCc1ccc(C(F)(F)F)cc1 ZINC000020457872 558370898 /nfs/dbraw/zinc/37/08/98/558370898.db2.gz JCQFSQMLTZSRDD-UHFFFAOYSA-N 0 0 412.441 3.574 10 30 HHEERN CC(=O)Nc1ccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C)c2)cc1 ZINC000045939746 568421702 /nfs/dbraw/zinc/42/17/02/568421702.db2.gz LNHNNKPHXNPKKF-UHFFFAOYSA-N 0 0 401.470 3.747 10 30 HHEERN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCCc2ccccc21 ZINC000033042615 520785928 /nfs/dbraw/zinc/78/59/28/520785928.db2.gz BNQXIIYAEHDUAK-UZYVYHOESA-N 0 0 416.503 3.778 10 30 HHEERN O=C1Nc2ccc(F)cc2/C1=C1\S/C(=N\c2ccc(Br)cc2)NC1=O ZINC000034222278 527089249 /nfs/dbraw/zinc/08/92/49/527089249.db2.gz XEKOXHRHCGZRJV-BUHFOSPRSA-N 0 0 418.247 3.802 10 30 HHEERN C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]2OC(C)=O ZINC000096023658 569359209 /nfs/dbraw/zinc/35/92/09/569359209.db2.gz FJZYKHJRASVVMY-KXWXAMNASA-N 0 0 416.514 3.727 10 30 HHEERN O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])cc1)c1cccnc1 ZINC000009561658 526438516 /nfs/dbraw/zinc/43/85/16/526438516.db2.gz YRCYDKADOMFOTP-WSDLNYQXSA-N 0 0 421.438 3.530 10 30 HHEERN O=C(ON1C(=O)c2ccccc2C1=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 ZINC000103531145 559156190 /nfs/dbraw/zinc/15/61/90/559156190.db2.gz CDKVDEMIMAEAHK-UHFFFAOYSA-N 0 0 404.334 3.755 10 30 HHEERN COc1cccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NCc2ccncc2)c1 ZINC000045940624 568421805 /nfs/dbraw/zinc/42/18/05/568421805.db2.gz AKEHQCQPKYLFAH-UHFFFAOYSA-N 0 0 420.469 3.506 10 30 HHEERN C=CCO[C@@H]1[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000077302546 568923917 /nfs/dbraw/zinc/92/39/17/568923917.db2.gz YFGKDDPSSKUWEG-VXAMWORUSA-N 0 0 412.482 3.629 10 30 in-vitro HHEERN CC(C)(C)c1nc(CNC(=O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)no1 ZINC000328606018 569418287 /nfs/dbraw/zinc/41/82/87/569418287.db2.gz QDNJOVBBECAQFT-YJBOKZPZSA-N 0 0 413.453 3.926 10 30 HHEERN Cc1nn(Cc2ccccc2Cl)c(C)c1/C=N/NS(=O)(=O)c1ccccc1 ZINC000033042719 526296187 /nfs/dbraw/zinc/29/61/87/526296187.db2.gz KAEQCJYVTDCCQF-CIAFOILYSA-N 0 0 402.907 3.514 10 30 HHEERN N#Cc1cccc(NC(=O)CN2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)c1 ZINC000583621435 560776937 /nfs/dbraw/zinc/77/69/37/560776937.db2.gz JWFSUUKCQYLOLM-LJQANCHMSA-N 0 0 405.433 3.913 10 30 HHEERN O=C(Nc1cccc(OCCn2cncn2)c1)[C@H]1C[C@@]12CCOc1ccc(F)cc12 ZINC000328604657 569417615 /nfs/dbraw/zinc/41/76/15/569417615.db2.gz KSIYFSQKVPYSIS-DENIHFKCSA-N 0 0 408.433 3.825 10 30 HHEERN C[C@@H](NC(=O)[C@H]1C[C@@]12CC(C)(C)Oc1ccccc12)c1cccc(S(N)(=O)=O)c1 ZINC000328605004 569417805 /nfs/dbraw/zinc/41/78/05/569417805.db2.gz LWIPQGHNJGWLCD-KEQGGVEFSA-N 0 0 414.527 3.871 10 30 HHEERN O=S(=O)(c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1)N1CCc2ccccc21 ZINC000100037848 527269511 /nfs/dbraw/zinc/26/95/11/527269511.db2.gz WHXBWQASMJWPQG-OEAKJJBVSA-N 0 0 406.463 3.917 10 30 HHEERN COc1cc([C@H]2c3cc4c(cc3OC3=C2C(=O)CCC3)OCO4)cc(OC)c1OC ZINC000001589564 557274697 /nfs/dbraw/zinc/27/46/97/557274697.db2.gz GEWULXLJEXFQLW-NRFANRHFSA-N 0 0 410.422 3.973 10 30 HHEERN O=S(=O)(N/N=C(/c1ccccc1)c1ccccn1)c1ccc(Br)cc1 ZINC000002757018 557380367 /nfs/dbraw/zinc/38/03/67/557380367.db2.gz DCOGJBCSILHFRA-UZYVYHOESA-N 0 0 416.300 3.575 10 30 HHEERN COc1cc(OC)c(OC)cc1/C=N\N1CCN(Cc2ccccc2Cl)CC1 ZINC000019771346 558279919 /nfs/dbraw/zinc/27/99/19/558279919.db2.gz BRMARBAXGHXOFJ-UCQKPKSFSA-N 0 0 403.910 3.518 10 30 HHEERN OC/C(I)=C/[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000097949862 559124822 /nfs/dbraw/zinc/12/48/22/559124822.db2.gz WJEAGGFJUHJNFN-HNHRSYQESA-N 0 0 401.994 3.766 10 30 HHEERN CCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000256427565 569256571 /nfs/dbraw/zinc/25/65/71/569256571.db2.gz GPNHMOZDMYNCPO-KVBIGVKQSA-N 0 0 402.531 3.772 10 30 HHEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2cscn2)C1 ZINC000328605671 569418110 /nfs/dbraw/zinc/41/81/10/569418110.db2.gz OQNWMMSMLNGFDO-OAHLLOKOSA-N 0 0 409.515 3.673 10 30 HHEERN C=CCN(Cc1ccccc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043070509 518786344 /nfs/dbraw/zinc/78/63/44/518786344.db2.gz MYFZQQJPXAXSLS-NRFANRHFSA-N 0 0 418.875 3.786 10 30 HHEERN C=CCN1C(=O)/C(=C\c2cccc(F)c2)N=C1SCC(=O)NC1CCCCC1 ZINC000035167499 518833851 /nfs/dbraw/zinc/83/38/51/518833851.db2.gz WMLCRGQYUJVCKD-QGOAFFKASA-N 0 0 401.507 3.733 10 30 HHEERN COc1ccc2ccccc2c1/C=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100225967 525651416 /nfs/dbraw/zinc/65/14/16/525651416.db2.gz MFYIXRUCJBZWCT-KQWNVCNZSA-N 0 0 410.495 3.620 10 30 HHEERN Cc1ccc(Cn2ncc(Br)c2/C=N/NC(=S)NC(C)(C)C)cc1 ZINC000001043105 557154505 /nfs/dbraw/zinc/15/45/05/557154505.db2.gz HLASZMKLCQUELD-VXLYETTFSA-N 0 0 408.369 3.599 10 30 HHEERN Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)Nc2ccc3ccccc3c2)cc1 ZINC000020367999 558358839 /nfs/dbraw/zinc/35/88/39/558358839.db2.gz NALKJQMOXIDGAU-UHFFFAOYSA-N 0 0 423.538 3.680 10 30 HHEERN Cc1coc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1C#N ZINC000583652980 560778235 /nfs/dbraw/zinc/77/82/35/560778235.db2.gz OOMHGANMTRALSL-FQEVSTJZSA-N 0 0 403.438 3.936 10 30 HHEERN N#Cc1ccc(NC(=O)CN2CCCC[C@H]2c2nnc(-c3ccccc3F)o2)cc1 ZINC000328607192 569418915 /nfs/dbraw/zinc/41/89/15/569418915.db2.gz VGMGAKSSYUJRQF-IBGZPJMESA-N 0 0 405.433 3.913 10 30 HHEERN CN(C)/C=C1\CCN(C(=O)OC(C)(C)C)c2nn(-c3ccc(F)cc3)cc2C1=O ZINC000045796123 523967946 /nfs/dbraw/zinc/96/79/46/523967946.db2.gz LDBHQPYYVRRRGF-WYMLVPIESA-N 0 0 400.454 3.785 10 30 HHEERN N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O)C1 ZINC000077293403 526516241 /nfs/dbraw/zinc/51/62/41/526516241.db2.gz PIRKQCNHXCEZRZ-YKSBVNFPSA-N 0 0 413.481 3.647 10 30 in-vitro HHEERN N#Cc1c(N)nc2c3c1N[C@@](O)(c1ccccc1)[C@H](C#N)[C@@H]3c1cc(Cl)ccc1O2 ZINC000035587127 526528320 /nfs/dbraw/zinc/52/83/20/526528320.db2.gz LNIFHJICZUUVGA-ULYRPOKDSA-N 0 0 415.840 3.837 10 30 HHEERN COC(=O)c1ccc(/N=C2\S/C(=C\c3ccc(C)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000101026851 559142806 /nfs/dbraw/zinc/14/28/06/559142806.db2.gz VAIFFDRJRVGNKV-ICSPAVNMSA-N 0 0 411.439 3.924 10 30 HHEERN CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(C)=O)C[C@@H](O)[C@H]3[C@H]12 ZINC000004775245 560199963 /nfs/dbraw/zinc/19/99/63/560199963.db2.gz YYFCRMZCEYYPDO-SSKFVTQDSA-N 0 0 404.572 3.953 10 30 in-vitro HHEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1ccc(N2CCCC2)nc1C ZINC000328603955 569417120 /nfs/dbraw/zinc/41/71/20/569417120.db2.gz HUIKJDNPWFSULV-UWJYYQICSA-N 0 0 413.522 3.589 10 30 HHEERN CC(=O)Nc1ccc(NC(=O)CN2C[C@H]3CCC[C@@]3(c3nc(C(C)C)no3)C2)cc1 ZINC000328606960 569418771 /nfs/dbraw/zinc/41/87/71/569418771.db2.gz UHFXGNHEWXPCJW-OPAMFIHVSA-N 0 0 411.506 3.793 10 30 HHEERN N#C[C@@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O)C1 ZINC000077293399 526503699 /nfs/dbraw/zinc/50/36/99/526503699.db2.gz PIRKQCNHXCEZRZ-HYBUGGRVSA-N 0 0 413.481 3.647 10 30 in-vitro HHEERN CCOc1ccc(Br)c(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000020176122 558343823 /nfs/dbraw/zinc/34/38/23/558343823.db2.gz BLQDFDQUJWTOGI-VCHYOVAHSA-N 0 0 417.712 3.814 10 30 HHEERN CC1(C)C[C@@]2(C[C@@H]2C(=O)NCc2ccc(N3CCOCC3)nc2)c2ccccc2O1 ZINC000328608519 569419491 /nfs/dbraw/zinc/41/94/91/569419491.db2.gz ZGBKAADHNFDZFL-DVECYGJZSA-N 0 0 407.514 3.894 10 30 HHEERN CC[C@H]1CS/C(=N/c2ccc(OC)cc2)N1C(=O)c1nn(C)c(=O)c2ccccc21 ZINC000096576460 969047358 /nfs/dbraw/zinc/04/73/58/969047358.db2.gz YKGMGJBUSGBERX-RTDLDRDPSA-N 0 0 422.510 3.597 10 30 HHEERN CCOc1cccc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)c1O ZINC000001011694 521313992 /nfs/dbraw/zinc/31/39/92/521313992.db2.gz BJCULLSUMCXULB-DHLXVRQESA-N 0 0 412.467 3.811 10 30 HHEERN O=S(=O)(c1ccccc1)n1c(C#CCCO)cc2c1nccc2-c1ccccc1 ZINC000095937860 527289175 /nfs/dbraw/zinc/28/91/75/527289175.db2.gz NXCITCZITFCJTC-UHFFFAOYSA-N 0 0 402.475 3.674 10 30 HHEERN C=CCO[C@@H]1[C@@H](OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000077302542 568923983 /nfs/dbraw/zinc/92/39/83/568923983.db2.gz YFGKDDPSSKUWEG-PPOWDTIZSA-N 0 0 412.482 3.629 10 30 in-vitro HHEERN CC(C)(C)OC(=O)N1CCC(c2nc(CNC(=O)OCc3ccccc3)n[nH]2)CC1 ZINC000328579680 569002697 /nfs/dbraw/zinc/00/26/97/569002697.db2.gz WCKXBWDYFQPOOK-UHFFFAOYSA-N 0 0 415.494 3.550 10 30 HHEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2ccccc2O)C1 ZINC000328603114 569416733 /nfs/dbraw/zinc/41/67/33/569416733.db2.gz DVMRGNGAJOWEBU-QGZVFWFLSA-N 0 0 418.497 3.922 10 30 HHEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(Cc2nnc(CC)o2)C1 ZINC000328605945 569418245 /nfs/dbraw/zinc/41/82/45/569418245.db2.gz PVRDJYOLLKBATF-MRXNPFEDSA-N 0 0 408.506 3.522 10 30 HHEERN CC(N=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccccn1 ZINC000038199954 518453973 /nfs/dbraw/zinc/45/39/73/518453973.db2.gz MHGSJPBZOMXVPC-STZFKDTASA-N 0 0 411.443 3.627 10 30 HHEERN C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)NC1=S ZINC000001202005 518826028 /nfs/dbraw/zinc/82/60/28/518826028.db2.gz CGRMEMHDYZZUCJ-GXDHUFHOSA-N 0 0 417.284 3.522 10 30 HHEERN C=CCc1cccc(CN=Nc2n[nH]c(SCC(=O)c3cccc(OC)c3)n2)c1O ZINC000020274075 558353227 /nfs/dbraw/zinc/35/32/27/558353227.db2.gz HYCYWBAIHGKGGD-WSDLNYQXSA-N 0 0 423.498 3.668 10 30 HHEERN N#CC1(c2ccc(NC(=O)c3cccnc3NCc3cc[n+]([O-])cc3)cc2)CCCC1 ZINC000077271755 569391324 /nfs/dbraw/zinc/39/13/24/569391324.db2.gz ZIPYWOHLEIKVDH-UHFFFAOYSA-N 0 0 413.481 3.915 10 30 in-vitro HHEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(c2ncccc2C#N)C1 ZINC000328605404 569417982 /nfs/dbraw/zinc/41/79/82/569417982.db2.gz NGBQBEXNURWRGK-SFHVURJKSA-N 0 0 400.486 3.847 10 30 HHEERN COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(=O)NC[C@H](O)c1ccccc1 ZINC000328607958 569419250 /nfs/dbraw/zinc/41/92/50/569419250.db2.gz XTHCYNLAUXVSHB-XJABCFGWSA-N 0 0 407.470 3.649 10 30 HHEERN C=CCNC(=O)Nc1ccc(N2CCCN(Cc3cc(OC)cc(OC)c3)C2=O)cc1 ZINC000037544708 518910707 /nfs/dbraw/zinc/91/07/07/518910707.db2.gz HUSCSPLOAJTIHM-UHFFFAOYSA-N 0 0 424.501 3.844 10 30 HHEERN Cc1ccc(S(=O)(=O)O[C@H]2CCC[C@@H](NC(=O)OCc3ccccc3)C2)cc1 ZINC000211599203 525625580 /nfs/dbraw/zinc/62/55/80/525625580.db2.gz ZNTVJXHHNLMTRA-MOPGFXCFSA-N 0 0 403.500 3.938 10 30 HHEERN OC/C(I)=C\[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000097949859 559124810 /nfs/dbraw/zinc/12/48/10/559124810.db2.gz WJEAGGFJUHJNFN-JBGILVFVSA-N 0 0 401.994 3.766 10 30 HHEERN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@](C)(O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000005167264 560201200 /nfs/dbraw/zinc/20/12/00/560201200.db2.gz BIIFPBLHBAQCTJ-NHYVCAMTSA-N 0 0 402.531 3.770 10 30 in-vitro HHEERN Cc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)cc3)n3ccccc23)sn1 ZINC000003991642 568931325 /nfs/dbraw/zinc/93/13/25/568931325.db2.gz IZZYUABKZYIINT-UHFFFAOYSA-N 0 0 400.463 3.988 10 30 in-man HHEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2ccccc2O)C1 ZINC000328603113 569416821 /nfs/dbraw/zinc/41/68/21/569416821.db2.gz DVMRGNGAJOWEBU-KRWDZBQOSA-N 0 0 418.497 3.922 10 30 HHEERN Cn1cc(C(N)=O)c([C@H]2CCCN(C(=O)NCc3cccc(-c4ccccn4)c3)C2)n1 ZINC000328605231 569417967 /nfs/dbraw/zinc/41/79/67/569417967.db2.gz MQGOKBXUTZZBDV-SFHVURJKSA-N 0 0 418.501 3.659 10 30 HHEERN C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000033316250 518450286 /nfs/dbraw/zinc/45/02/86/518450286.db2.gz QGCXARFPXFCJBU-ULJHMMPZSA-N 0 0 407.495 3.950 10 30 HHEERN C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2 ZINC000037603221 518924885 /nfs/dbraw/zinc/92/48/85/518924885.db2.gz ZZHBRLQBGWCDNA-QMHKHESXSA-N 0 0 422.500 3.779 10 30 HHEERN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@@H](CO)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000022061050 519758097 /nfs/dbraw/zinc/75/80/97/519758097.db2.gz NKGLDEZBTQRRJN-MCILZZTKSA-N 0 0 402.531 3.628 10 30 in-vitro HHEERN O=C1CCCN1/N=C(/Cc1ccnc2ccc(Br)cc12)c1ccccn1 ZINC000071257204 526973476 /nfs/dbraw/zinc/97/34/76/526973476.db2.gz WELNPERCLUGLPU-CLCOLTQESA-N 0 0 409.287 3.962 10 30 HHEERN COc1cccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1O ZINC000018196350 560782533 /nfs/dbraw/zinc/78/25/33/560782533.db2.gz PVIOSLNWQGYYDL-QFYYESIMSA-N 0 0 409.467 3.849 10 30 HHEERN Cn1cc(C(N)=O)c([C@@H]2CCCN(C(=O)NCc3cccc(-c4ccccn4)c3)C2)n1 ZINC000328605230 569418002 /nfs/dbraw/zinc/41/80/02/569418002.db2.gz MQGOKBXUTZZBDV-GOSISDBHSA-N 0 0 418.501 3.659 10 30 HHEERN Cc1ccc(NC(=O)c2cnn3c2C[C@H](CNC(=O)c2cccnc2)CC3)c(F)c1 ZINC000328606707 569418637 /nfs/dbraw/zinc/41/86/37/569418637.db2.gz SMMUNGBCRLLTIX-OAHLLOKOSA-N 0 0 407.449 3.929 10 30 HHEERN Cc1ccc(S(=O)(=O)OC[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 ZINC000034239274 525620681 /nfs/dbraw/zinc/62/06/81/525620681.db2.gz RQWPOWPOCHOWOX-GOSISDBHSA-N 0 0 405.516 3.836 10 30 HHEERN COc1cccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1O ZINC000100037784 525775838 /nfs/dbraw/zinc/77/58/38/525775838.db2.gz PYDCUJRTEMKZDR-HZHRSRAPSA-N 0 0 408.479 3.903 10 30 HHEERN C=CCOc1ccc(Br)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000005617741 557665490 /nfs/dbraw/zinc/66/54/90/557665490.db2.gz GOMAVJMSDVDOTG-XDHOZWIPSA-N 0 0 409.305 3.635 10 30 HHEERN Oc1cc(O)c(/C=N/N/C(=N/c2ccccc2)c2ccccn2)cc1Br ZINC000004421702 558534587 /nfs/dbraw/zinc/53/45/87/558534587.db2.gz ILYCCISEMMOQAB-WSDLNYQXSA-N 0 0 411.259 3.957 10 30 HHEERN COc1ccc([C@H]2CC(=O)c3cc(C#N)c(=O)n(-c4cccc(C)c4)c3C2)cc1OC ZINC000032985463 558805824 /nfs/dbraw/zinc/80/58/24/558805824.db2.gz LBOULJKGNLZMPD-QGZVFWFLSA-N 0 0 414.461 3.948 10 30 HHEERN Clc1cccc(Cl)c1/C=N/N=C(\c1ccccc1)C12CN3CN(CN(C3)C1)C2 ZINC000019326183 558868041 /nfs/dbraw/zinc/86/80/41/558868041.db2.gz ZQMXHSKYAOZKFQ-MDWUHBKQSA-N 0 0 414.340 3.622 10 30 HHEERN CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC#CCCCNS(C)(=O)=O)cc1OC2(C)C ZINC000007992837 560206591 /nfs/dbraw/zinc/20/65/91/560206591.db2.gz DJTGGIYZQHHLGJ-RTBURBONSA-N 0 0 417.571 3.878 10 30 in-vitro HHEERN N#Cc1ccc(NC(=O)CN2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)cc1 ZINC000328607193 569418963 /nfs/dbraw/zinc/41/89/63/569418963.db2.gz VGMGAKSSYUJRQF-LJQANCHMSA-N 0 0 405.433 3.913 10 30 HHEERN Cc1ccc(CNC(=O)c2cnn3c2C[C@H](CNC(=O)c2cccnc2)CC3)c(C)c1 ZINC000328607534 569419014 /nfs/dbraw/zinc/41/90/14/569419014.db2.gz WGEPKIAMUVANHK-GOSISDBHSA-N 0 0 417.513 3.967 10 30 HHEERN COc1cc(OC)c(-c2cc(C)cc3c2C(=O)C(OC)=CC3=O)c2oc(=O)ccc12 ZINC000014767807 291251049 /nfs/dbraw/zinc/25/10/49/291251049.db2.gz SQTLGMZYHSFVGI-UHFFFAOYSA-N 0 0 406.390 3.695 10 30 biogenic HHEERN C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2 ZINC000037603219 518925516 /nfs/dbraw/zinc/92/55/16/518925516.db2.gz ZZHBRLQBGWCDNA-HJPURHCSSA-N 0 0 422.500 3.779 10 30 HHEERN Cc1ncccc1NC(=N[C@@H](NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C)NC#N ZINC000040951608 527362912 /nfs/dbraw/zinc/36/29/12/527362912.db2.gz QTDONOXURZFSIG-LJQANCHMSA-N 0 0 412.925 3.613 10 30 HHEERN N#C[C@@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@H](O)C1 ZINC000077293406 559000635 /nfs/dbraw/zinc/00/06/35/559000635.db2.gz PIRKQCNHXCEZRZ-GBXCKJPGSA-N 0 0 413.481 3.647 10 30 in-vitro HHEERN Cc1ccc(NC(=O)CN2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)c(C)c1 ZINC000328602897 569416706 /nfs/dbraw/zinc/41/67/06/569416706.db2.gz DBFLHUKKDYCTAZ-LJQANCHMSA-N 0 0 411.550 3.630 10 30 HHEERN CN1C(=O)COc2ccc(NC(=O)[C@H]3CCO[C@@H]3c3cnn(-c4ccccc4)c3)cc21 ZINC000328605398 569417998 /nfs/dbraw/zinc/41/79/98/569417998.db2.gz NFTOCOYLQGSNLV-PGRDOPGGSA-N 0 0 418.453 3.593 10 30 HHEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)NCc1nc2ccccc2n1C1CC1 ZINC000328605434 569417999 /nfs/dbraw/zinc/41/79/99/569417999.db2.gz NQJIVLFZHFGKJV-JTSKRJEESA-N 0 0 423.517 3.839 10 30 HHEERN C=CCN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000009316901 571247652 /nfs/dbraw/zinc/24/76/52/571247652.db2.gz XUMYUEWNKWOFQB-UHFFFAOYSA-N 0 0 416.396 3.660 10 30 HHEERN CC(N=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1cccnc1 ZINC000033617049 518453775 /nfs/dbraw/zinc/45/37/75/518453775.db2.gz KBGZWLMVJSNVOT-STZFKDTASA-N 0 0 411.443 3.627 10 30 HHEERN CC/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1 ZINC000012566203 520180066 /nfs/dbraw/zinc/18/00/66/520180066.db2.gz KTYLJCZOGKQPJB-HMMYKYKNSA-N 0 0 413.402 3.597 10 30 HHEERN CCOC(=O)c1cc(OCCOCCC#N)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000044857669 521445721 /nfs/dbraw/zinc/44/57/21/521445721.db2.gz GWGWJZHZOXGYSY-UHFFFAOYSA-N 0 0 414.414 3.660 10 30 HHEERN N#Cc1c(N)nc2c3c1N[C@@](O)(c1ccccc1)[C@@H](C#N)[C@@H]3c1cc(Cl)ccc1O2 ZINC000035587129 526528303 /nfs/dbraw/zinc/52/83/03/526528303.db2.gz LNIFHJICZUUVGA-GIMINZRKSA-N 0 0 415.840 3.837 10 30 HHEERN O=C(NCc1ccccc1)c1nnn(/N=C\c2ccccc2)c1OCc1ccccc1 ZINC000033338121 526739931 /nfs/dbraw/zinc/73/99/31/526739931.db2.gz HIANRUMRKOAQRB-ONUIUJJFSA-N 0 0 411.465 3.669 10 30 HHEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Cl ZINC000003631018 557495139 /nfs/dbraw/zinc/49/51/39/557495139.db2.gz PYVYLBXBQYPKKM-SDDDUWNISA-N 0 0 417.889 3.516 10 30 HHEERN Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@@H]4C3=O)C53CC3)o2)c([N+](=O)[O-])c1 ZINC000004997314 557622686 /nfs/dbraw/zinc/62/26/86/557622686.db2.gz XRDRXBAZMHINHE-DDHDZHABSA-N 0 0 417.421 3.694 10 30 HHEERN Cc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3O)CC2)c(C)c1 ZINC000019791175 558282822 /nfs/dbraw/zinc/28/28/22/558282822.db2.gz RHCNZJZJQPDJFZ-LPYMAVHISA-N 0 0 402.336 3.923 10 30 HHEERN O=C(Cc1ccccc1)N1CCC[C@]2(C1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309819 568724017 /nfs/dbraw/zinc/72/40/17/568724017.db2.gz WGTBZSSFJABYDK-XMMPIXPASA-N 0 0 403.530 3.864 10 30 biogenic HHEERN C=CCN(C(=O)CCS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000002940465 568819118 /nfs/dbraw/zinc/81/91/18/568819118.db2.gz GUAHEEYAULKOLE-UHFFFAOYSA-N 0 0 408.317 3.832 10 30 HHEERN CN(C)c1cc(CNC(=O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3F)c2)ccn1 ZINC000328602715 569416631 /nfs/dbraw/zinc/41/66/31/569416631.db2.gz CKKKTNNTNLKPCA-LAUBAEHRSA-N 0 0 409.465 3.707 10 30 HHEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(Cc2nnc(CC)o2)C1 ZINC000328605944 569418347 /nfs/dbraw/zinc/41/83/47/569418347.db2.gz PVRDJYOLLKBATF-INIZCTEOSA-N 0 0 408.506 3.522 10 30 HHEERN COc1ccc(NC(=O)CN2C[C@H]3CCC[C@@]3(c3nc(C(C)C)no3)C2)cc1OC ZINC000328606265 569418476 /nfs/dbraw/zinc/41/84/76/569418476.db2.gz QWKRBWXVKGABLS-IVZQSRNASA-N 0 0 414.506 3.852 10 30 HHEERN Cc1cccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3C(=O)c3ccc(C#N)cc3)n2)c1 ZINC000012530136 291257395 /nfs/dbraw/zinc/25/73/95/291257395.db2.gz VMUMWQUEDXOOOO-FQEVSTJZSA-N 0 0 410.437 3.580 10 30 biogenic HHEERN COc1ccc(C2N=NC(=S)N2N=Cc2c(C)nn(-c3ccccc3)c2C)cc1 ZINC000001896808 557295200 /nfs/dbraw/zinc/29/52/00/557295200.db2.gz QSAWSDZHSJVGOO-XKZIYDEJSA-N 0 0 404.499 3.927 10 30 HHEERN COc1cccc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)c1O ZINC000018196344 560782561 /nfs/dbraw/zinc/78/25/61/560782561.db2.gz PVIOSLNWQGYYDL-QLJPJBMISA-N 0 0 409.467 3.849 10 30 HHEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(c2ncccc2C#N)C1 ZINC000328605403 569418038 /nfs/dbraw/zinc/41/80/38/569418038.db2.gz NGBQBEXNURWRGK-GOSISDBHSA-N 0 0 400.486 3.847 10 30 HHEERN Cc1ccc(NC(=O)c2cnn3c2C[C@@H](CNC(=O)c2cccnc2)CC3)c(F)c1 ZINC000328606706 569418592 /nfs/dbraw/zinc/41/85/92/569418592.db2.gz SMMUNGBCRLLTIX-HNNXBMFYSA-N 0 0 407.449 3.929 10 30 HHEERN CS(C)=NS(=O)(=O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000020275146 558353702 /nfs/dbraw/zinc/35/37/02/558353702.db2.gz RZLICRCNSDENPP-LICLKQGHSA-N 0 0 415.334 3.656 10 30 HHEERN O=S(=O)(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccc(Cl)cc1 ZINC000020478752 558374696 /nfs/dbraw/zinc/37/46/96/558374696.db2.gz LZNZMDNHFBODBX-DJKKODMXSA-N 0 0 412.696 3.896 10 30 HHEERN Clc1cccc(/C=N/N=C(\c2ccccc2)C23CN4CN(CN(C4)C2)C3)c1Cl ZINC000019326188 558868012 /nfs/dbraw/zinc/86/80/12/558868012.db2.gz HZXDEQNGVVHCAO-MDWUHBKQSA-N 0 0 414.340 3.622 10 30 HHEERN COc1ccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(F)c2)cc1OC ZINC000046128155 568428923 /nfs/dbraw/zinc/42/89/23/568428923.db2.gz NOUKQJCQUPSAEB-UHFFFAOYSA-N 0 0 408.433 3.636 10 30 HHEERN N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@H](O)C1 ZINC000077293410 569391311 /nfs/dbraw/zinc/39/13/11/569391311.db2.gz PIRKQCNHXCEZRZ-RDPSFJRHSA-N 0 0 413.481 3.647 10 30 in-vitro HHEERN CC(C)/N=c1\scc(-c2ccco2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000012660967 519387176 /nfs/dbraw/zinc/38/71/76/519387176.db2.gz WTOOVIJHJWLLAN-VJIOARKRSA-N 0 0 400.416 3.638 10 30 HHEERN COc1ccc(N2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)cc1 ZINC000003885573 557502551 /nfs/dbraw/zinc/50/25/51/557502551.db2.gz KEQSGDOMRJJSFQ-UHFFFAOYSA-N 0 0 423.494 3.553 10 30 HHEERN COc1ccc(/C=N\N2CCN(Cc3ccccc3Cl)CC2)c(OC)c1OC ZINC000019771345 558279942 /nfs/dbraw/zinc/27/99/42/558279942.db2.gz YTUOONGMAKUCRO-UCQKPKSFSA-N 0 0 403.910 3.518 10 30 HHEERN Cc1ccc(C(=O)N2CCC[C@]3(C2)Nc2cccnc2NC3=NC2CCCC2)cn1 ZINC000096309785 568673834 /nfs/dbraw/zinc/67/38/34/568673834.db2.gz FXMUICTUDBMLDJ-HSZRJFAPSA-N 0 0 404.518 3.639 10 30 HHEERN Cc1cc2c(cc1C)[C@@]1(C[C@H]1C(=O)Nc1cc(S(N)(=O)=O)cc(C)c1C)CCO2 ZINC000328606229 569418389 /nfs/dbraw/zinc/41/83/89/569418389.db2.gz QTRLPRIQLATICU-AVRDEDQJSA-N 0 0 414.527 3.896 10 30 HHEERN CCNC(=O)c1ccc(CNC(=O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3)c2)cc1 ZINC000328607187 569418898 /nfs/dbraw/zinc/41/88/98/569418898.db2.gz VFEFBKNTZQYZES-FCHUYYIVSA-N 0 0 418.497 3.856 10 30 HHEERN C=CCNC1=NN(c2ccc3c(c2)OCCO3)C(C(=O)Nc2ccccc2)=C(C)S1 ZINC000036378065 518683984 /nfs/dbraw/zinc/68/39/84/518683984.db2.gz FCAUZWDZSZYIRD-UHFFFAOYSA-N 0 0 422.510 3.928 10 30 HHEERN C=CCn1c(SCC(=O)NC(=O)c2ccc(Cl)cc2)nnc1-c1ccoc1C ZINC000023873388 519204649 /nfs/dbraw/zinc/20/46/49/519204649.db2.gz IYSXCRYDDNIOCM-UHFFFAOYSA-N 0 0 416.890 3.735 10 30 HHEERN C=CCn1nnc(CSc2ccc(F)cc2)c1C(=O)Nc1ccc2c(c1)OCO2 ZINC000334162364 519291527 /nfs/dbraw/zinc/29/15/27/519291527.db2.gz NGCWQYKWBBNFGR-UHFFFAOYSA-N 0 0 412.446 3.877 10 30 HHEERN O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1/N=C/c1ccc(OC(F)F)cc1 ZINC000012624524 527127744 /nfs/dbraw/zinc/12/77/44/527127744.db2.gz QHXGQELZDHRIQV-AUEPDCJTSA-N 0 0 411.320 3.980 10 30 HHEERN O=C(/C=C/[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2OC(=O)C[C@@H]12)CCc1ccccc1 ZINC000256011263 527599878 /nfs/dbraw/zinc/59/98/78/527599878.db2.gz XMDHRDDKCRNISB-PVPSMCPHSA-N 0 0 404.462 3.922 10 30 HHEERN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000005091917 557634807 /nfs/dbraw/zinc/63/48/07/557634807.db2.gz WCQRXQAHHOUKPY-ZLDOCTAISA-N 0 0 411.801 3.649 10 30 HHEERN CCc1cc(C)cc(OCCOc2c(Cl)cc(/C=N/NC(N)=S)cc2OC)c1 ZINC000005954335 557682563 /nfs/dbraw/zinc/68/25/63/557682563.db2.gz AZBHVSBLCAOPEO-FSJBWODESA-N 0 0 421.950 3.844 10 30 HHEERN Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](C)CN(C(=O)OC(C)(C)C)CC2(F)F)cc1 ZINC000307448762 569060810 /nfs/dbraw/zinc/06/08/10/569060810.db2.gz MSKHTHJLJMSQPV-UKRRQHHQSA-N 0 0 405.463 3.591 10 30 HHEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)Cc2cccnc2)C1 ZINC000328603324 569416940 /nfs/dbraw/zinc/41/69/40/569416940.db2.gz FQNHQLRQEOIOBN-LJQANCHMSA-N 0 0 417.513 3.541 10 30 HHEERN C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)C(F)(F)F)c1 ZINC000020159724 518462921 /nfs/dbraw/zinc/46/29/21/518462921.db2.gz UAKZUUFTVASNCY-LSHDLFTRSA-N 0 0 419.812 3.543 10 30 HHEERN CCCCCCCC(=O)N[C@H](CN1CCCC1)C(=O)c1ccc2c(c1)OCCO2 ZINC000669385247 569040385 /nfs/dbraw/zinc/04/03/85/569040385.db2.gz TVERPGNIYXWNSF-LJQANCHMSA-N 0 0 402.535 3.582 10 30 HHEERN Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](C)CN(C(=O)OC(C)(C)C)CC2(F)F)cc1 ZINC000307448763 569060840 /nfs/dbraw/zinc/06/08/40/569060840.db2.gz MSKHTHJLJMSQPV-ZFWWWQNUSA-N 0 0 405.463 3.591 10 30 HHEERN COCCn1cc([C@H]2OCC[C@@H]2C(=O)NC[C@@H](C)c2nc3ccccc3s2)cn1 ZINC000328602525 569416657 /nfs/dbraw/zinc/41/66/57/569416657.db2.gz BYPJANUNJQBYOM-SIXWZSSISA-N 0 0 414.531 3.977 10 30 HHEERN C=CCC[C@@](C(=O)OC)(N(CC=C)S(=O)(=O)c1ccc(C)cc1)C(F)(F)F ZINC000043464691 518720989 /nfs/dbraw/zinc/72/09/89/518720989.db2.gz YKRAHBVYQQIYCT-KRWDZBQOSA-N 0 0 405.438 3.612 10 30 HHEERN C=CCN(Cc1ccccc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043070505 518786491 /nfs/dbraw/zinc/78/64/91/518786491.db2.gz MYFZQQJPXAXSLS-OAQYLSRUSA-N 0 0 418.875 3.786 10 30 HHEERN C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2 ZINC000037603222 518914247 /nfs/dbraw/zinc/91/42/47/518914247.db2.gz ZZHBRLQBGWCDNA-WAIKUNEKSA-N 0 0 422.500 3.779 10 30 HHEERN CCCCCCCC(=O)N[C@@H](CN1CCCC1)C(=O)c1ccc2c(c1)OCCO2 ZINC000669385246 569040381 /nfs/dbraw/zinc/04/03/81/569040381.db2.gz TVERPGNIYXWNSF-IBGZPJMESA-N 0 0 402.535 3.582 10 30 HHEERN C#Cc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1 ZINC000252489405 569289442 /nfs/dbraw/zinc/28/94/42/569289442.db2.gz JQKLFAOXDLGAER-UHFFFAOYSA-N 0 0 403.467 3.908 10 30 HHEERN COCCn1cc([C@H]2OCC[C@@H]2C(=O)NC[C@H](C)c2nc3ccccc3s2)cn1 ZINC000328602526 569416641 /nfs/dbraw/zinc/41/66/41/569416641.db2.gz BYPJANUNJQBYOM-URLQWDBASA-N 0 0 414.531 3.977 10 30 HHEERN Cn1cc(C(N)=O)c([C@@H]2CCCN(C(=O)N[C@H](c3ccco3)c3ccccc3)C2)n1 ZINC000328604672 569417606 /nfs/dbraw/zinc/41/76/06/569417606.db2.gz KUHYBVCEYJCHGL-UZLBHIALSA-N 0 0 407.474 3.779 10 30 HHEERN OC/C(I)=C/[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000097949860 559124834 /nfs/dbraw/zinc/12/48/34/559124834.db2.gz WJEAGGFJUHJNFN-ROHFWCKQSA-N 0 0 401.994 3.766 10 30 HHEERN C=CCN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)C(=O)NCCCC ZINC000035767798 518745654 /nfs/dbraw/zinc/74/56/54/518745654.db2.gz UAJGRRCXJTVSLQ-UHFFFAOYSA-N 0 0 401.482 3.945 10 30 HHEERN C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2 ZINC000037603220 518914316 /nfs/dbraw/zinc/91/43/16/518914316.db2.gz ZZHBRLQBGWCDNA-MWTRTKDXSA-N 0 0 422.500 3.779 10 30 HHEERN C=CCNC(=O)[C@H]1Cc2ccccc2N2CCN(c3cc(Cl)ccc3OC)C[C@@H]12 ZINC000035870669 518931213 /nfs/dbraw/zinc/93/12/13/518931213.db2.gz REXAEZMZFNDDSA-RXVVDRJESA-N 0 0 411.933 3.518 10 30 HHEERN N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1 ZINC000521836526 569272934 /nfs/dbraw/zinc/27/29/34/569272934.db2.gz HZDKYXAZAPXCKQ-CQSZACIVSA-N 0 0 405.300 3.841 10 30 HHEERN C=CCC(=O)NCc1nc(-c2cccc(NC(=O)CCc3cccnc3)c2)oc1C ZINC000012454803 518686748 /nfs/dbraw/zinc/68/67/48/518686748.db2.gz VJSRXJZNIFDFSX-UHFFFAOYSA-N 0 0 404.470 3.809 10 30 HHEERN Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]4C3=O)C53CC3)o2)c([N+](=O)[O-])c1 ZINC000004997313 557622712 /nfs/dbraw/zinc/62/27/12/557622712.db2.gz XRDRXBAZMHINHE-RWNGXKJBSA-N 0 0 417.421 3.694 10 30 HHEERN COC(=O)c1cccc(NC(=NC(=O)c2ccc(C)cc2)NCc2cccnc2)c1 ZINC000046127966 568428942 /nfs/dbraw/zinc/42/89/42/568428942.db2.gz QJHNJXPWXQUPAA-UHFFFAOYSA-N 0 0 402.454 3.575 10 30 HHEERN COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 ZINC000328607957 569419286 /nfs/dbraw/zinc/41/92/86/569419286.db2.gz XTHCYNLAUXVSHB-WEYGHZABSA-N 0 0 407.470 3.649 10 30 HHEERN N#Cc1cc(NC(=O)c2cccs2)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000005158482 132303443 /nfs/dbraw/zinc/30/34/43/132303443.db2.gz QZYFDAIYZSHBPP-WBVHZDCISA-N 0 0 416.506 3.657 10 30 HHEERN COc1ccc(-c2csc(C3=C(N)N(c4ccc(F)cc4)CC3=O)n2)cc1OC ZINC000003885571 557502628 /nfs/dbraw/zinc/50/26/28/557502628.db2.gz ATTVJEWOWXDEPY-UHFFFAOYSA-N 0 0 411.458 3.683 10 30 HHEERN C=C(C)[C@H]1Cc2c(ccc3c2oc2c(=O)oc4cc(OC)c(OC)cc4c2c3=O)O1 ZINC000002033766 560185964 /nfs/dbraw/zinc/18/59/64/560185964.db2.gz CWZIPBGXMLRVIC-OAHLLOKOSA-N 0 0 406.390 3.949 10 30 in-vitro HHEERN Cc1ccc(S(=O)(=O)O[C@H]2[C@H](C)CN(C(=O)OC(C)(C)C)CC2(F)F)cc1 ZINC000307448761 569060811 /nfs/dbraw/zinc/06/08/11/569060811.db2.gz MSKHTHJLJMSQPV-HIFRSBDPSA-N 0 0 405.463 3.591 10 30 HHEERN C#CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NCC=C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840502 291246528 /nfs/dbraw/zinc/24/65/28/291246528.db2.gz XTMDPIGOMXNQIL-CMBVVXLVSA-N 0 0 415.603 3.522 10 30 HHEERN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)C(F)=Cc3ccccc3)CC2)C1=O ZINC000012162795 518601089 /nfs/dbraw/zinc/60/10/89/518601089.db2.gz DURQWLKWFMTTKH-QNCNLXEUSA-N 0 0 413.493 3.512 10 30 HHEERN CC(=O)N1c2ccccc2C(=O)/C1=C\c1cc2cc(C)ccc2nc1N1CCOCC1 ZINC000025386394 519639653 /nfs/dbraw/zinc/63/96/53/519639653.db2.gz CCNHOJLSOUUXMI-HZHRSRAPSA-N 0 0 413.477 3.970 10 30 HHEERN COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)(=O)Cc2ccccc2)cn1 ZINC000033336305 523464146 /nfs/dbraw/zinc/46/41/46/523464146.db2.gz RSCMVRBCGVUKGX-PFONDFGASA-N 0 0 401.271 3.940 10 30 HHEERN N#CC1(C#N)[C@H]2C=Cc3cccnc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000033725479 526430349 /nfs/dbraw/zinc/43/03/49/526430349.db2.gz CMOMZCCVCPLMGI-VSKRKVRLSA-N 0 0 403.445 3.761 10 30 HHEERN C=CCN1C(=O)C(=Cc2ccc(-c3ccc(C(=O)OCC)cc3)o2)C(=O)NC1=S ZINC000020169020 569018651 /nfs/dbraw/zinc/01/86/51/569018651.db2.gz VBVXYCLTJZBRAJ-FOWTUZBSSA-N 0 0 410.451 3.776 10 30 HHEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2cscn2)C1 ZINC000328605670 569418125 /nfs/dbraw/zinc/41/81/25/569418125.db2.gz OQNWMMSMLNGFDO-HNNXBMFYSA-N 0 0 409.515 3.673 10 30 HHEERN