smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)c(OC)cc1/C=N/n1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000006380502 960896652 /nfs/dbraw/zinc/89/66/52/960896652.db2.gz SNLOOUUXIIPIOX-MFKUBSTISA-N 0 0 415.449 3.972 40 30 HHEBRN N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(-c4ccccc4F)c23)cc1 ZINC000008300293 291258276 /nfs/dbraw/zinc/25/82/76/291258276.db2.gz NXNUFMDQFFMSFV-PKOBYXMFSA-N 0 0 413.452 3.786 40 30 biogenic,in-vitro HHEBRN C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225014415 518809676 /nfs/dbraw/zinc/80/96/76/518809676.db2.gz XKQNVRJUOMTPCB-UHFFFAOYSA-N 0 0 424.862 3.806 40 30 HHEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000032634673 519905510 /nfs/dbraw/zinc/90/55/10/519905510.db2.gz RVFQRXTUWNZVLS-QTTXMIHLSA-N 0 0 421.371 3.785 40 30 HHEBRN COc1cc(CN=Nc2ncnc3sc(C)c(C)c32)cc(OC)c1OC(C)=O ZINC000008284669 521995122 /nfs/dbraw/zinc/99/51/22/521995122.db2.gz PGHDGRLYBQSJGX-GZIVZEMBSA-N 0 0 400.460 3.697 40 30 HHEBRN COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1O ZINC000036623605 522963221 /nfs/dbraw/zinc/96/32/21/522963221.db2.gz HUSABCMWASOPDK-QGZVFWFLSA-N 0 0 417.259 3.518 40 30 HHEBRN COCCCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1ccccc1 ZINC000100375151 523288853 /nfs/dbraw/zinc/28/88/53/523288853.db2.gz WCFBJPSLLFMDOX-MAVBTGMRSA-N 0 0 411.527 3.992 40 30 HHEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000036638704 523822119 /nfs/dbraw/zinc/82/21/19/523822119.db2.gz HMJPYOTYMAODMM-AHZLXWKPSA-N 0 0 421.371 3.641 40 30 HHEBRN O=C1C[C@H](c2ccco2)CC2=Nc3ncnn3[C@H](c3cc([N+](=O)[O-])ccc3Cl)C12 ZINC000022608698 527032928 /nfs/dbraw/zinc/03/29/28/527032928.db2.gz CNRATYRQVGDMAX-MLCYQJTMSA-N 0 0 411.805 3.848 40 30 HHEBRN Cc1ccc(S(=O)(=O)O[C@H]2CCCC[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001591983 557275044 /nfs/dbraw/zinc/27/50/44/557275044.db2.gz MDNOTLODSMKMDL-PMACEKPBSA-N 0 0 424.540 3.725 40 30 HHEBRN C=CCN(c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1)S(C)(=O)=O ZINC000408544702 557362688 /nfs/dbraw/zinc/36/26/88/557362688.db2.gz ITLGODSZVCLPKC-UHFFFAOYSA-N 0 0 412.555 3.734 40 30 HHEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC ZINC000408571044 557468329 /nfs/dbraw/zinc/46/83/29/557468329.db2.gz MZWDMJMVUPJSGY-HXUWFJFHSA-N 0 0 424.482 3.706 40 30 HHEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)NCc3ccccc3)cc2)SC1=S ZINC000408571975 557469145 /nfs/dbraw/zinc/46/91/45/557469145.db2.gz DQISCEVKGYNCSH-UYRXBGFRSA-N 0 0 424.547 3.769 40 30 HHEBRN C#CCOc1cc(Br)c(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OC ZINC000408592627 557506216 /nfs/dbraw/zinc/50/62/16/557506216.db2.gz NALMRDMMDGVOMB-RGVLZGJSSA-N 0 0 419.231 3.929 40 30 HHEBRN CC(C)Oc1ccccc1C=NNc1nc(Nc2ccccc2)nc(N2CCCC2)n1 ZINC000408601995 557522739 /nfs/dbraw/zinc/52/27/39/557522739.db2.gz MVFLUDGUEYWUQR-LFVJCYFKSA-N 0 0 417.517 3.871 40 30 HHEBRN C=CCOc1ccc(NC(=O)CN(c2cccc3ccccc32)S(C)(=O)=O)cc1 ZINC000408625546 557557827 /nfs/dbraw/zinc/55/78/27/557557827.db2.gz VMHIQARKOSZCQD-UHFFFAOYSA-N 0 0 410.495 3.809 40 30 HHEBRN CC(=O)N1C/C(=C\c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1 ZINC000005615729 557665488 /nfs/dbraw/zinc/66/54/88/557665488.db2.gz JAFZMHPHVMQUTH-NNFYUIBOSA-N 0 0 403.526 3.717 40 30 HHEBRN CC1(C)Cc2c(ccc3ccccc32)C2=C(C(=O)N3CCCCCC3)C(=O)C(=O)N21 ZINC000006050281 557685549 /nfs/dbraw/zinc/68/55/49/557685549.db2.gz PDKJJJBVYUWFMI-UHFFFAOYSA-N 0 0 402.494 3.700 40 30 HHEBRN N#Cc1c2ccccc2sc1NC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O ZINC000006240748 557695678 /nfs/dbraw/zinc/69/56/78/557695678.db2.gz BNZQORORQMJYDZ-XHADFYDMSA-N 0 0 404.476 3.539 40 30 HHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000408702901 557727472 /nfs/dbraw/zinc/72/74/72/557727472.db2.gz VAKSKFCGCDOONY-FQEVSTJZSA-N 0 0 424.453 3.988 40 30 HHEBRN CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c1 ZINC000408719246 557762816 /nfs/dbraw/zinc/76/28/16/557762816.db2.gz KJGDYSPZWRHRJL-PGAZUGQPSA-N 0 0 421.452 3.639 40 30 HHEBRN O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1ccccc1O ZINC000408752431 557816353 /nfs/dbraw/zinc/81/63/53/557816353.db2.gz HLQWFUYDJFGMQN-VGOFMYFVSA-N 0 0 420.244 3.955 40 30 HHEBRN CN1CCc2nc(SCC(=O)c3ccc(Br)cc3)c(C#N)cc2C1 ZINC000033582805 558770547 /nfs/dbraw/zinc/77/05/47/558770547.db2.gz KMBXSNAJRDLXPC-UHFFFAOYSA-N 0 0 402.317 3.679 40 30 HHEBRN C=CCN1C(=O)/C(=C\c2ccc3c(c2)C(C)=CC(C)(C)N3C(C)C)C(=O)NC1=S ZINC000223492055 559124244 /nfs/dbraw/zinc/12/42/44/559124244.db2.gz VEFFBQQJNGGZBV-PDGQHHTCSA-N 0 0 409.555 3.910 40 30 HHEBRN CC(C)c1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316549 559146108 /nfs/dbraw/zinc/14/61/08/559146108.db2.gz DVIJFZWMGGGUDV-QZDOXPCSSA-N 0 0 414.552 3.725 40 30 HHEBRN COC(=O)/C=C1/S/C(=N/Cc2ccc(F)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000101661764 559147606 /nfs/dbraw/zinc/14/76/06/559147606.db2.gz XAFGVYACSTZPFE-MDRWVBAWSA-N 0 0 402.422 3.653 40 30 HHEBRN COc1ccc(Nc2nc3c(c(=O)[nH]2)C(=O)[C@@H](C#N)[C@@H](c2ccc(Cl)cc2)N3)cc1 ZINC000102330952 559149918 /nfs/dbraw/zinc/14/99/18/559149918.db2.gz FSKXIBGIJJMARP-DOTOQJQBSA-N 0 0 421.844 3.665 40 30 HHEBRN O/N=C1C(=C/c2ccc3c(c2)OCO3)\CCC[C@@H]\1[C@H](NO)c1ccc2c(c1)OCO2 ZINC000104283679 559159854 /nfs/dbraw/zinc/15/98/54/559159854.db2.gz QKIJRORHADNFJM-HFVVQELXSA-N 0 0 410.426 3.878 40 30 HHEBRN C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(Br)cc1 ZINC000224735660 559254677 /nfs/dbraw/zinc/25/46/77/559254677.db2.gz SMQZZBVUTOOIBC-UHFFFAOYSA-N 0 0 424.316 3.925 40 30 HHEBRN C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224835267 559259114 /nfs/dbraw/zinc/25/91/14/559259114.db2.gz AWLMTUFEFILMNU-UHFFFAOYSA-N 0 0 424.316 3.910 40 30 HHEBRN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224877511 559260766 /nfs/dbraw/zinc/26/07/66/559260766.db2.gz GJTZHDJBOGGKBA-UHFFFAOYSA-N 0 0 412.305 3.848 40 30 HHEBRN C=CCOc1ccc(NC(=O)[C@@]2(C)CCN(c3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000225946443 559272433 /nfs/dbraw/zinc/27/24/33/559272433.db2.gz YPGMFMOQDPVDFW-HXUWFJFHSA-N 0 0 420.918 3.842 40 30 HHEBRN CCOc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O ZINC000000813577 559281009 /nfs/dbraw/zinc/28/10/09/559281009.db2.gz FENGQNVVDWLKOH-JOCHJYFZSA-N 0 0 420.465 3.799 40 30 HHEBRN COc1ccc2nc(SCC(=O)Nc3cc(OC)cc(OC)c3)c(C#N)cc2c1 ZINC000001354588 560577291 /nfs/dbraw/zinc/57/72/91/560577291.db2.gz DFNYQCVOEBEULE-UHFFFAOYSA-N 0 0 409.467 3.863 40 30 HHEBRN CCOc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(C#N)cc2c1 ZINC000001354849 560577296 /nfs/dbraw/zinc/57/72/96/560577296.db2.gz OJFKTKHXYMYFJW-UHFFFAOYSA-N 0 0 407.451 3.965 40 30 HHEBRN CC(=O)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1 ZINC000001355027 560577406 /nfs/dbraw/zinc/57/74/06/560577406.db2.gz AEBPSNWAMBNBII-UHFFFAOYSA-N 0 0 419.462 3.811 40 30 HHEBRN C=CCN(C(=O)c1ccccn1)[C@@H](C(=O)NCc1ccccc1)c1ccccc1F ZINC000004861505 560613969 /nfs/dbraw/zinc/61/39/69/560613969.db2.gz JVACZIQGXRAIBG-JOCHJYFZSA-N 0 0 403.457 3.907 40 30 HHEBRN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1OC ZINC000004945546 560617021 /nfs/dbraw/zinc/61/70/21/560617021.db2.gz BTQGZYYESFCLJN-UHFFFAOYSA-N 0 0 405.483 3.669 40 30 HHEBRN O=C(COc1ccc(/C=N\c2cccc(Br)c2)cc1)NC[C@H]1CCCO1 ZINC000408811945 560644229 /nfs/dbraw/zinc/64/42/29/560644229.db2.gz OTWFAKRUGGNAJQ-JJUBJSHISA-N 0 0 417.303 3.874 40 30 HHEBRN CCOc1cc(C=NN2C(=S)N=NC2CC)ccc1OCc1ccccc1C#N ZINC000408847438 560646647 /nfs/dbraw/zinc/64/66/47/560646647.db2.gz MQYIFLJKOHPSES-YDZHTSKRSA-N 0 0 407.499 3.861 40 30 HHEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCC ZINC000408888281 560650045 /nfs/dbraw/zinc/65/00/45/560650045.db2.gz YNRXHXWKAGLADT-DJKKODMXSA-N 0 0 409.240 3.996 40 30 HHEBRN N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000408895792 560650699 /nfs/dbraw/zinc/65/06/99/560650699.db2.gz OFGKUAVPZHAUCV-HYARGMPZSA-N 0 0 422.422 3.571 40 30 HHEBRN CCN1C(=O)/C(=C\c2ccc(OCC#N)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408907011 560652155 /nfs/dbraw/zinc/65/21/55/560652155.db2.gz KZDMHRJPSRYWLG-GDBHHJMHSA-N 0 0 421.478 3.999 40 30 HHEBRN C#CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1I ZINC000408909722 560652970 /nfs/dbraw/zinc/65/29/70/560652970.db2.gz IHCNFVIGUJDDSH-UHFFFAOYSA-N 0 0 414.198 3.766 40 30 HHEBRN CCOC(=O)COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC ZINC000408932199 560656131 /nfs/dbraw/zinc/65/61/31/560656131.db2.gz UTMROQNDFXUNCV-LFVJCYFKSA-N 0 0 412.486 3.614 40 30 HHEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cccnc1)c1ccc([N+](=O)[O-])cc1 ZINC000408981379 560660977 /nfs/dbraw/zinc/66/09/77/560660977.db2.gz BAQWYFYSUXTASB-QADUPLGGSA-N 0 0 415.453 3.757 40 30 HHEBRN CC(C)(C)[C@@]1(O)C=C(C(F)(F)C(F)(F)C(F)(F)F)NN1C(=O)c1cccnc1 ZINC000409001808 560663974 /nfs/dbraw/zinc/66/39/74/560663974.db2.gz KSATTYRFNVMLPT-ZDUSSCGKSA-N 0 0 415.309 3.851 40 30 HHEBRN CCCOc1ccc2ccccc2c1CN=Nc1ncc(F)c(N2CCOCC2)n1 ZINC000409005491 560664384 /nfs/dbraw/zinc/66/43/84/560664384.db2.gz DTEDORRFAIPSFV-AFUMVMLFSA-N 0 0 409.465 3.840 40 30 HHEBRN Cc1ccccc1NC(=O)COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000409019245 560665933 /nfs/dbraw/zinc/66/59/33/560665933.db2.gz IMDFSVWHTGHWFR-FSJBWODESA-N 0 0 405.414 3.762 40 30 HHEBRN CCOc1cc(C=NN2C(=S)N=NC2c2ccccc2)c(Br)cc1O ZINC000409061592 560671731 /nfs/dbraw/zinc/67/17/31/560671731.db2.gz GDSRERIEZGEMDW-VXLYETTFSA-N 0 0 419.304 3.983 40 30 HHEBRN CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N\c2sc3c(c2C#N)CCCC3)CC1 ZINC000409065998 560672265 /nfs/dbraw/zinc/67/22/65/560672265.db2.gz VKYOQHCLPQSBLK-UCQKPKSFSA-N 0 0 409.515 3.909 40 30 HHEBRN N#CCOc1ccc(Br)cc1/C=C1\NC(=S)N(C2CCCCC2)C1=O ZINC000409082919 560674033 /nfs/dbraw/zinc/67/40/33/560674033.db2.gz UEROLXREKXIZBH-PTNGSMBKSA-N 0 0 420.332 3.742 40 30 HHEBRN CC1=NOC(=O)/C1=C\c1cc(Br)ccc1OS(=O)(=O)c1ccccc1 ZINC000409083678 560674042 /nfs/dbraw/zinc/67/40/42/560674042.db2.gz LJZDDGXJLXSHLS-GDNBJRDFSA-N 0 0 422.256 3.533 40 30 HHEBRN C#CCOc1c(I)cc(CNc2ccc(OC)cc2)cc1OC ZINC000409117860 560679162 /nfs/dbraw/zinc/67/91/62/560679162.db2.gz PDQICIIWATYEEH-UHFFFAOYSA-N 0 0 423.250 3.933 40 30 HHEBRN CCN1C(=O)[C@@H](Cc2ccc(OC)cc2OC)S/C1=N/c1ccc(OC)cc1 ZINC000409149961 560683904 /nfs/dbraw/zinc/68/39/04/560683904.db2.gz WNJRGEJQIQFTSE-XKXPVHLMSA-N 0 0 400.500 3.907 40 30 HHEBRN CC(=O)n1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 ZINC000409303305 560708020 /nfs/dbraw/zinc/70/80/20/560708020.db2.gz GUJSZYIYLOEFMY-UHFFFAOYSA-N 0 0 423.270 3.964 40 30 HHEBRN Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)c1 ZINC000409353545 560714180 /nfs/dbraw/zinc/71/41/80/560714180.db2.gz MZTKNOSXHRTOFR-UNOMPAQXSA-N 0 0 421.478 3.881 40 30 HHEBRN COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc(Br)c1OC ZINC000409375764 560716241 /nfs/dbraw/zinc/71/62/41/560716241.db2.gz OYQMUJAJTJDEFY-JMIUGGIZSA-N 0 0 407.264 3.764 40 30 HHEBRN Cc1cccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)c1 ZINC000409375975 560716349 /nfs/dbraw/zinc/71/63/49/560716349.db2.gz ROVMPWMVJGSZBL-XKZIYDEJSA-N 0 0 417.303 3.746 40 30 HHEBRN O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000409401583 560720895 /nfs/dbraw/zinc/72/08/95/560720895.db2.gz BKHSMECCHZZTON-UHFFFAOYSA-N 0 0 414.377 3.583 40 30 HHEBRN COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I ZINC000003658984 560734016 /nfs/dbraw/zinc/73/40/16/560734016.db2.gz DUOWILSPBKFHES-DEDYPNTBSA-N 0 0 422.266 3.887 40 30 HHEBRN C=CCSC1=NN2[C@@H](C(=O)N1)c1cc(Br)ccc1NC21CCCC1 ZINC000588229398 560743849 /nfs/dbraw/zinc/74/38/49/560743849.db2.gz ZWBQNBOMAJGJHY-CQSZACIVSA-N 0 0 407.337 3.808 40 30 HHEBRN O=C(NCc1ccco1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000006949975 560746962 /nfs/dbraw/zinc/74/69/62/560746962.db2.gz VAUKNUZPDIFISA-LJQANCHMSA-N 0 0 418.902 3.979 40 30 HHEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)NC1CCCC1 ZINC000014126938 560838609 /nfs/dbraw/zinc/83/86/09/560838609.db2.gz WXFUZSHPUNQAHH-UHFFFAOYSA-N 0 0 400.548 3.811 40 30 HHEBRN CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccccc1C#N ZINC000014152679 560839007 /nfs/dbraw/zinc/83/90/07/560839007.db2.gz FQBJVSKNFJNGOM-UHFFFAOYSA-N 0 0 411.462 3.619 40 30 HHEBRN N#CCCCN1c2ccccc2[C@@](O)(CC(=O)c2ccc(Br)cc2)C1=O ZINC000017083373 560862496 /nfs/dbraw/zinc/86/24/96/560862496.db2.gz FUVWNELDDHAMFX-FQEVSTJZSA-N 0 0 413.271 3.560 40 30 HHEBRN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]5(C(=O)[C@@H]5CO5)[C@@]4(C)CC[C@@H]32)C1 ZINC000118917408 560869414 /nfs/dbraw/zinc/86/94/14/560869414.db2.gz AQDMZQPKLWZHOB-LZEQQHAISA-N 0 0 400.515 3.596 40 30 HHEBRN COC(OC)=C(CO)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118918553 560869575 /nfs/dbraw/zinc/86/95/75/560869575.db2.gz UGMWRFLQZPETPD-CLSOBLCOSA-N 0 0 404.547 3.554 40 30 HHEBRN Cc1ccc(NC(=O)COc2ccccc2CN=Nc2ncccc2[N+](=O)[O-])cc1 ZINC000409099768 568417608 /nfs/dbraw/zinc/41/76/08/568417608.db2.gz LLTFXXQIZLOZQC-YDZHTSKRSA-N 0 0 405.414 3.762 40 30 HHEBRN CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cccs1 ZINC000004728099 568419479 /nfs/dbraw/zinc/41/94/79/568419479.db2.gz QOWQRCIKNWOAEA-FTLABTOESA-N 0 0 401.509 3.603 40 30 HHEBRN C=CCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1 ZINC000002728651 568460114 /nfs/dbraw/zinc/46/01/14/568460114.db2.gz GXIRKLXDQCVEPV-KRWDZBQOSA-N 0 0 417.893 3.996 40 30 HHEBRN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Cl)c1 ZINC000095116731 568596113 /nfs/dbraw/zinc/59/61/13/568596113.db2.gz VQCAOTNKMGAUDC-IBGZPJMESA-N 0 0 422.872 3.853 40 30 HHEBRN Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)c1 ZINC000222690874 568768014 /nfs/dbraw/zinc/76/80/14/568768014.db2.gz KCBQJWPMRCLGHO-UHFFFAOYSA-N 0 0 421.478 3.685 40 30 HHEBRN C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccccc1F ZINC000002728695 568804075 /nfs/dbraw/zinc/80/40/75/568804075.db2.gz HILYNHQSLYEBBE-YQMDHOPXSA-N 0 0 413.474 3.981 40 30 HHEBRN COc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1 ZINC000001354988 568915377 /nfs/dbraw/zinc/91/53/77/568915377.db2.gz DTCJQQCHNVLMIQ-UHFFFAOYSA-N 0 0 407.451 3.617 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40 30 HHEBRN C=CCN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1cccc(C)c1O)C2 ZINC000585106991 559029329 /nfs/dbraw/zinc/02/93/29/559029329.db2.gz NHPFYTMLVXWSHF-DEOSSOPVSA-N 0 0 400.482 3.634 40 30 HHEBRN C=CCN(c1ccc(C(=O)NCCOc2cccc3ccccc32)cc1)S(C)(=O)=O ZINC000223528112 559124331 /nfs/dbraw/zinc/12/43/31/559124331.db2.gz NKSDUXBQWDRHMC-UHFFFAOYSA-N 0 0 424.522 3.601 40 30 HHEBRN C=CCO/N=C(\CCC)[C@H]1/C(=N/OCC)CC(C)(C)[C@@H](C(=O)OC)/C1=N/OCC ZINC000101271684 559144369 /nfs/dbraw/zinc/14/43/69/559144369.db2.gz BOBQKXQJIKLKKE-XPIDUMRQSA-N 0 0 409.527 3.965 40 30 HHEBRN CCCCOc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310506 559145398 /nfs/dbraw/zinc/14/53/98/559145398.db2.gz RURSJFPPBULSRU-JDGZLABWSA-N 0 0 424.588 3.513 40 30 HHEBRN O/N=C1C(=C\c2ccc3c(c2)OCO3)/CCC[C@@H]/1[C@H](NO)c1ccc2c(c1)OCO2 ZINC000104283672 559159853 /nfs/dbraw/zinc/15/98/53/559159853.db2.gz QKIJRORHADNFJM-KTSAULDGSA-N 0 0 410.426 3.878 40 30 HHEBRN Cc1cccc2cc(C#N)c(SCC(=O)N3CCN(c4ccccc4)CC3)nc12 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JJNUWDNDFKWTEH-UHFFFAOYSA-N 0 0 409.833 3.719 40 30 HHEBRN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1C[C@H]1CCCO1 ZINC000019138666 560871959 /nfs/dbraw/zinc/87/19/59/560871959.db2.gz JODKTIAQQPYTOH-DYESRHJHSA-N 0 0 407.466 3.761 40 30 HHEBRN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1C[C@@H]1CCCO1 ZINC000019138647 560871966 /nfs/dbraw/zinc/87/19/66/560871966.db2.gz JODKTIAQQPYTOH-UWJYYQICSA-N 0 0 407.466 3.761 40 30 HHEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@@H]2C[C@H]2C)C1 ZINC000019463054 560873309 /nfs/dbraw/zinc/87/33/09/560873309.db2.gz VZAXKGDXYWUBRC-RTGAMMJTSA-N 0 0 417.553 3.858 40 30 HHEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](C)C3)[C@H]2c2ccc(O)cc2)n1 ZINC000020059030 560880280 /nfs/dbraw/zinc/88/02/80/560880280.db2.gz XATFPUGWZQIHDC-XMHCIUCPSA-N 0 0 403.482 3.948 40 30 HHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(O)c(OC)c1 ZINC000004406226 568418409 /nfs/dbraw/zinc/41/84/09/568418409.db2.gz SMBZXELZRDVSAT-VYAXVDJTSA-N 0 0 408.454 3.632 40 30 HHEBRN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)C2CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004729030 568419469 /nfs/dbraw/zinc/41/94/69/568419469.db2.gz WHNVCGGPGNULAM-FSSWDIPSSA-N 0 0 410.433 3.975 40 30 HHEBRN N#C[C@]12C(=N)O[C@@]3(CCCC[C@H]31)O[C@H](c1cccc(Br)c1)C2(C#N)C#N ZINC000005053844 568432103 /nfs/dbraw/zinc/43/21/03/568432103.db2.gz UTCCPUHVEAZDKI-OSGQAZFXSA-N 0 0 411.259 3.958 40 30 HHEBRN CN(c1ccc(F)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(CC#N)cc2)c1 ZINC000224170142 568572296 /nfs/dbraw/zinc/57/22/96/568572296.db2.gz KMDRZPCEOJSRSY-UHFFFAOYSA-N 0 0 423.469 3.969 40 30 HHEBRN N#CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1 ZINC000226089800 568693490 /nfs/dbraw/zinc/69/34/90/568693490.db2.gz SRLIGLMMADOISG-UHFFFAOYSA-N 0 0 417.490 3.756 40 30 HHEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccccc1F ZINC000059139859 568701957 /nfs/dbraw/zinc/70/19/57/568701957.db2.gz RQZVLPLCINKDQO-UHFFFAOYSA-N 0 0 424.497 3.732 40 30 HHEBRN Cc1nc2sccn2c1CN1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585293397 568746437 /nfs/dbraw/zinc/74/64/37/568746437.db2.gz GRSSCSPXABFPAR-GOSISDBHSA-N 0 0 416.514 3.842 40 30 HHEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(C)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218358765 568929794 /nfs/dbraw/zinc/92/97/94/568929794.db2.gz CAECGPPQYXRPLD-CMKODMSKSA-N 0 0 403.887 3.661 40 30 HHEBRN CC(=O)Oc1ccc(OC(C)=O)c2c1C(=O)C(Cl)=C(Nc1ccc(C)cc1)C2=O ZINC000100251643 568935939 /nfs/dbraw/zinc/93/59/39/568935939.db2.gz DWNOGVKYYOSQRK-UHFFFAOYSA-N 0 0 413.813 3.787 40 30 HHEBRN C=CCOc1c(Cl)cc(CNn2c(=S)[nH]nc2-c2ccncc2)cc1OC ZINC000008470169 568978892 /nfs/dbraw/zinc/97/88/92/568978892.db2.gz BVRKCTUQTUWZQC-UHFFFAOYSA-N 0 0 403.895 3.973 40 30 HHEBRN C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(Br)c(C)c1 ZINC000013683642 569000734 /nfs/dbraw/zinc/00/07/34/569000734.db2.gz BIIFSQYLZXLNNZ-UHFFFAOYSA-N 0 0 403.276 3.691 40 30 HHEBRN Cc1ccc(C#N)c(SC(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)n1 ZINC000016291413 569030423 /nfs/dbraw/zinc/03/04/23/569030423.db2.gz AUDXDKLONCQQKX-UHFFFAOYSA-N 0 0 402.479 4.000 40 30 HHEBRN C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000218509211 569039207 /nfs/dbraw/zinc/03/92/07/569039207.db2.gz HMKJHKKGAQGQPM-UHFFFAOYSA-N 0 0 400.500 3.597 40 30 HHEBRN C=C(C)COc1cccc(C(=O)NCc2nc(-c3ccc(OC)cc3OC)no2)c1 ZINC000219793791 569039432 /nfs/dbraw/zinc/03/94/32/569039432.db2.gz YZVILCIAZTUIQA-UHFFFAOYSA-N 0 0 409.442 3.639 40 30 HHEBRN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000008023604 569051996 /nfs/dbraw/zinc/05/19/96/569051996.db2.gz LVBVZOHFTLTDOO-QFIPXVFZSA-N 0 0 420.465 3.712 40 30 HHEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3cccc(F)c3)c2c1 ZINC000008023827 569052037 /nfs/dbraw/zinc/05/20/37/569052037.db2.gz CFNDYNBKAJGPJL-NRFANRHFSA-N 0 0 408.429 3.843 40 30 HHEBRN C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)[C@H]2C[C@H]2C)CC1 ZINC000257216873 569059049 /nfs/dbraw/zinc/05/90/49/569059049.db2.gz CWLKIBWUJHGMOD-XXBNENTESA-N 0 0 417.553 3.858 40 30 HHEBRN C=CCc1cc([C@@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)cc(OCC)c1O ZINC000257324815 569059098 /nfs/dbraw/zinc/05/90/98/569059098.db2.gz WQHIJIDCLRZHNO-QXGNVZEXSA-N 0 0 415.530 3.571 40 30 HHEBRN C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)NC1CC1)c(=O)c1ccccc14 ZINC000008792540 569061223 /nfs/dbraw/zinc/06/12/23/569061223.db2.gz BAVIFLQGTGNVOP-UHFFFAOYSA-N 0 0 423.472 3.978 40 30 biogenic HHEBRN CC(C)CNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)nc1C#N ZINC000036627834 569211165 /nfs/dbraw/zinc/21/11/65/569211165.db2.gz ARZQJCTXVGCZKX-OAHLLOKOSA-N 0 0 402.520 3.702 40 30 HHEBRN C#CCN(C(=S)Nc1ccc2nc(C)c(C)nc2c1)c1ccc(C(=O)OC)cc1 ZINC000006235751 569330158 /nfs/dbraw/zinc/33/01/58/569330158.db2.gz MFNMBRUFZMJGIU-UHFFFAOYSA-N 0 0 404.495 3.870 40 30 HHEBRN COc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1O ZINC000008811340 569341932 /nfs/dbraw/zinc/34/19/32/569341932.db2.gz JZDXTTOXLIHLAO-QGMBQPNBSA-N 0 0 416.646 3.783 40 30 HHEBRN CCNC(=S)NN=Cc1cc(Br)ccc1OCCOc1ccccc1 ZINC000013371494 569344816 /nfs/dbraw/zinc/34/48/16/569344816.db2.gz PMDVEHCBGSEALX-UHFFFAOYSA-N 0 0 422.348 3.725 40 30 HHEBRN Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)S1 ZINC000107604182 569362841 /nfs/dbraw/zinc/36/28/41/569362841.db2.gz WMCDTQPPMNZHNY-LSCVHKIXSA-N 0 0 424.913 3.980 40 30 HHEBRN Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]2ON1c1ccccc1 ZINC000017836064 569366250 /nfs/dbraw/zinc/36/62/50/569366250.db2.gz JIYBIUMRFZYGLJ-VJBWXMMDSA-N 0 0 409.445 3.918 40 30 HHEBRN N#Cc1ccc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c(F)c1 ZINC000057317315 569383245 /nfs/dbraw/zinc/38/32/45/569383245.db2.gz XILDQASRDGINRL-UHFFFAOYSA-N 0 0 415.749 3.870 40 30 HHEBRN N#Cc1cccc(C(=O)N2CCC3(CC2)OCc2nc(Nc4ccccc4)ncc23)c1 ZINC000306125109 569386161 /nfs/dbraw/zinc/38/61/61/569386161.db2.gz CHCLYBZVPYVTEN-UHFFFAOYSA-N 0 0 411.465 3.754 40 30 HHEBRN CCCOC(=O)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2F)ccc1Cl ZINC000409215835 569386951 /nfs/dbraw/zinc/38/69/51/569386951.db2.gz FRINAISXIQBLOJ-UHFFFAOYSA-N 0 0 418.808 3.713 40 30 HHEBRN CC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C#N)c1C ZINC000409385934 569387155 /nfs/dbraw/zinc/38/71/55/569387155.db2.gz OQUBFEULMJYJBS-UHFFFAOYSA-N 0 0 412.496 3.835 40 30 HHEBRN CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccc(C)cc3)c(C#N)cc2c1 ZINC000019519950 569422193 /nfs/dbraw/zinc/42/21/93/569422193.db2.gz KWDRHVIUZASMOV-UHFFFAOYSA-N 0 0 424.526 3.594 40 30 HHEBRN CNc1nc(Nc2cccc(F)c2C#N)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328979621 569423028 /nfs/dbraw/zinc/42/30/28/569423028.db2.gz GHWYRPSGPNCVDY-UHFFFAOYSA-N 0 0 403.339 3.682 40 30 HHEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000032634301 518551129 /nfs/dbraw/zinc/55/11/29/518551129.db2.gz APJIVGXKTXMEBR-ZPIPZWBKSA-N 0 0 421.371 3.641 40 30 HHEBRN C=CCOc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC ZINC000033826429 519000996 /nfs/dbraw/zinc/00/09/96/519000996.db2.gz AMZMRGWZNPQGJU-OCKHKDLRSA-N 0 0 407.224 3.772 40 30 HHEBRN C=CCOc1cc(Br)c(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC ZINC000033467551 519007365 /nfs/dbraw/zinc/00/73/65/519007365.db2.gz LUVRDFIEGGIYHO-OCKHKDLRSA-N 0 0 407.224 3.772 40 30 HHEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(CC)cccc1CC ZINC000032508037 519904319 /nfs/dbraw/zinc/90/43/19/519904319.db2.gz BSFLQTRVYQUBHR-PAMSCFNVSA-N 0 0 408.589 3.603 40 30 HHEBRN CCCCCCCCOC(=O)[C@H](Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CC ZINC000103011170 520039424 /nfs/dbraw/zinc/03/94/24/520039424.db2.gz UTPIKVXGCIJBST-KRWDZBQOSA-N 0 0 408.495 3.944 40 30 HHEBRN CC1=C(C(=O)OCCC#N)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(N1)c1ccccc1C2=O ZINC000035183268 520821654 /nfs/dbraw/zinc/82/16/54/520821654.db2.gz NMWWWHFZAPVKAZ-IBGZPJMESA-N 0 0 415.405 3.620 40 30 HHEBRN CCOc1ccc([C@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673923 521275342 /nfs/dbraw/zinc/27/53/42/521275342.db2.gz VHXNQNQMKDGTLM-LJQANCHMSA-N 0 0 420.513 3.723 40 30 HHEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(C)C ZINC000032507982 521479305 /nfs/dbraw/zinc/47/93/05/521479305.db2.gz IVNZMIGTSDNTOQ-JDGZLABWSA-N 0 0 408.589 3.848 40 30 HHEBRN COc1cc(C(C2C(=O)CCCC2=O)C2C(=O)CCCC2=O)cc(OC)c1OC ZINC000054363798 522179633 /nfs/dbraw/zinc/17/96/33/522179633.db2.gz UGVFDPHOIZGXTE-UHFFFAOYSA-N 0 0 402.443 3.926 40 30 HHEBRN CCc1ccc([C@@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673920 524040476 /nfs/dbraw/zinc/04/04/76/524040476.db2.gz QNEPWXZNWYAERH-IBGZPJMESA-N 0 0 404.514 3.887 40 30 HHEBRN N#CCCN(CCC#N)c1ccc(C=NNC2=NC(=O)[C@H](c3ccccc3)S2)cc1 ZINC000031818052 526456807 /nfs/dbraw/zinc/45/68/07/526456807.db2.gz LRBZWDYZQVUIKM-HBAFHOPNSA-N 0 0 416.510 3.615 40 30 HHEBRN N#CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000226078921 526482251 /nfs/dbraw/zinc/48/22/51/526482251.db2.gz FUONMUGWSWLWCG-UHFFFAOYSA-N 0 0 419.506 3.582 40 30 HHEBRN [NH3+][C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)[O-] ZINC000068591417 527328580 /nfs/dbraw/zinc/32/85/80/527328580.db2.gz BXKFUPMZIZHAAD-REOHCLBHSA-N 0 0 423.581 3.797 40 30 HHEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 ZINC000408611161 557534266 /nfs/dbraw/zinc/53/42/66/557534266.db2.gz SHZJBOVHPQFSSE-UHFFFAOYSA-N 0 0 408.907 3.618 40 30 HHEBRN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000004818987 557601998 /nfs/dbraw/zinc/60/19/98/557601998.db2.gz HWSWHKDGQZHUPT-BPXMGGHNSA-N 0 0 413.452 3.970 40 30 HHEBRN CN(C)c1nc(N=NCc2c(O)ccc3ccccc32)nc(NCc2ccccc2)n1 ZINC000005719596 557670325 /nfs/dbraw/zinc/67/03/25/557670325.db2.gz JUPSWNXHYVWRSO-MFKUBSTISA-N 0 0 413.485 3.855 40 30 HHEBRN C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000008834154 557811398 /nfs/dbraw/zinc/81/13/98/557811398.db2.gz PXSZCKYXUVHZQN-PYJMFKHCSA-N 0 0 420.537 3.604 40 30 HHEBRN C=CCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1I ZINC000408750471 557812208 /nfs/dbraw/zinc/81/22/08/557812208.db2.gz NNMFTGYQMJHUIC-NVMNQCDNSA-N 0 0 424.198 3.605 40 30 HHEBRN CCOC(=O)Cn1c2ccc(Cl)cc2s/c1=N/N=C(\C)c1ccc([N+](=O)[O-])o1 ZINC000016941666 558809479 /nfs/dbraw/zinc/80/94/79/558809479.db2.gz ULRZNFFEHNKEAX-HPCQOMFASA-N 0 0 422.850 3.745 40 30 HHEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000245228851 558943957 /nfs/dbraw/zinc/94/39/57/558943957.db2.gz HMJPYOTYMAODMM-XSSCURFMSA-N 0 0 421.371 3.641 40 30 HHEBRN C=CCOc1ccc(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1 ZINC000222656911 558986653 /nfs/dbraw/zinc/98/66/53/558986653.db2.gz OBAVGZABXGFXEG-UHFFFAOYSA-N 0 0 406.479 3.575 40 30 HHEBRN O=[N+]([O-])c1ccc(S(=O)(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 ZINC000003037116 559023592 /nfs/dbraw/zinc/02/35/92/559023592.db2.gz HIUURVDJFYNBCU-UHFFFAOYSA-N 0 0 405.194 3.794 40 30 HHEBRN C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)COc1ccccc1)C2 ZINC000585106598 559028938 /nfs/dbraw/zinc/02/89/38/559028938.db2.gz CNJJQIWJJAWTOP-VWLOTQADSA-N 0 0 414.509 3.775 40 30 HHEBRN Cc1cc(C)cc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309363 559145252 /nfs/dbraw/zinc/14/52/52/559145252.db2.gz AUADAQVWAYKGHA-QSDHIIRHSA-N 0 0 420.600 3.875 40 30 HHEBRN CCCCOc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310505 559145414 /nfs/dbraw/zinc/14/54/14/559145414.db2.gz RURSJFPPBULSRU-CQOSDQHZSA-N 0 0 424.588 3.513 40 30 HHEBRN CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cc(OC)cc(OC)c1 ZINC000014137164 559153130 /nfs/dbraw/zinc/15/31/30/559153130.db2.gz QTKSUZGOKXCATK-UHFFFAOYSA-N 0 0 423.498 3.585 40 30 HHEBRN C=CCN(c1ccc(C(=O)N(C)Cc2ccco2)cc1)S(=O)(=O)c1ccccc1 ZINC000224509745 559241445 /nfs/dbraw/zinc/24/14/45/559241445.db2.gz UEIRBIWGRCCYLN-UHFFFAOYSA-N 0 0 410.495 3.933 40 30 HHEBRN C=CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000224889980 559261265 /nfs/dbraw/zinc/26/12/65/559261265.db2.gz ITVBSRJWFPUHHD-UHFFFAOYSA-N 0 0 409.305 3.789 40 30 HHEBRN C=CCNC(=S)Nc1nc(N2C[C@H](C)C[C@@H](C)C2)cc(N2CCCCCC2)n1 ZINC000225925250 559272594 /nfs/dbraw/zinc/27/25/94/559272594.db2.gz TXBKKSQUSIEVOV-IAGOWNOFSA-N 0 0 402.612 3.812 40 30 HHEBRN C#CCOC(=O)c1ccc2[nH]c(-c3ccc(I)cc3)nc2c1 ZINC000226235643 559273040 /nfs/dbraw/zinc/27/30/40/559273040.db2.gz CZFIZNIBLBMXOK-UHFFFAOYSA-N 0 0 402.191 3.625 40 30 HHEBRN CC(=O)Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br ZINC000408762151 559282227 /nfs/dbraw/zinc/28/22/27/559282227.db2.gz JJOPOGUQGIZAPS-CAOOACKPSA-N 0 0 423.179 3.637 40 30 HHEBRN C=CCO[C@@H]1C[C@H]2C(=O)Nc3ccc(-c4cc(Cl)ccc4OC)cc3C(=O)N2C1 ZINC000008297208 560208218 /nfs/dbraw/zinc/20/82/18/560208218.db2.gz JHVNOFLPNBEHCL-BEFAXECRSA-N 0 0 412.873 3.753 40 30 biogenic,in-vitro HHEBRN C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000001355129 560577444 /nfs/dbraw/zinc/57/74/44/560577444.db2.gz MSQWLAMIUWJTDL-ZDUSSCGKSA-N 0 0 403.463 3.905 40 30 aggregator HHEBRN N#Cc1c2c(sc1NC(=O)CSc1n[nH]c(-c3ccccc3O)n1)CCCC2 ZINC000004129553 560599307 /nfs/dbraw/zinc/59/93/07/560599307.db2.gz IQKHXKPTKGAGPD-UHFFFAOYSA-N 0 0 411.512 3.720 40 30 HHEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](C)C3)[C@H]2c2ccc(O)cc2)nc1 ZINC000004802856 560608957 /nfs/dbraw/zinc/60/89/57/560608957.db2.gz GCGIRBUNPBGBSD-PEBXRYMYSA-N 0 0 403.482 3.948 40 30 HHEBRN Cc1cccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc12 ZINC000004849061 560610487 /nfs/dbraw/zinc/61/04/87/560610487.db2.gz MGTXFYVPWITCHP-UHFFFAOYSA-N 0 0 418.522 3.982 40 30 HHEBRN C=CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2ncnn21 ZINC000004937645 560615824 /nfs/dbraw/zinc/61/58/24/560615824.db2.gz QRAGOTBWJRVYFO-NRFANRHFSA-N 0 0 417.469 3.779 40 30 HHEBRN COc1ccc(C)cc1/N=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1 ZINC000408774755 560639507 /nfs/dbraw/zinc/63/95/07/560639507.db2.gz XVOYLSPNDFYSQT-ZMOGYAJESA-N 0 0 405.454 3.911 40 30 HHEBRN CN(C)c1oc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1Br ZINC000408854372 560647656 /nfs/dbraw/zinc/64/76/56/560647656.db2.gz DIJAQDGOYMCWQP-ODLFYWEKSA-N 0 0 422.304 3.574 40 30 HHEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 ZINC000408867420 560648610 /nfs/dbraw/zinc/64/86/10/560648610.db2.gz KACDCPNUFDKONW-PDGQHHTCSA-N 0 0 410.426 3.513 40 30 HHEBRN CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)ccc1O ZINC000408895400 560650719 /nfs/dbraw/zinc/65/07/19/560650719.db2.gz HLUKSTXLDGGBNG-UHFFFAOYSA-N 0 0 411.498 3.851 40 30 HHEBRN CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])o2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408905462 560651771 /nfs/dbraw/zinc/65/17/71/560651771.db2.gz ALOMGQBYJYPEBG-FKBPFZLZSA-N 0 0 401.400 3.598 40 30 HHEBRN C=CCN1C(=O)/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)C(=O)NC1=S ZINC000408903126 560652363 /nfs/dbraw/zinc/65/23/63/560652363.db2.gz PPNSCJZVXGVZRW-DEDYPNTBSA-N 0 0 415.518 3.811 40 30 HHEBRN C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC=C)c(OC)c2)C1=O ZINC000408916246 560654222 /nfs/dbraw/zinc/65/42/22/560654222.db2.gz ABXMAUNIFITOGZ-GXDHUFHOSA-N 0 0 408.273 3.692 40 30 HHEBRN C/N=C1/S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)N1C ZINC000408929860 560655447 /nfs/dbraw/zinc/65/54/47/560655447.db2.gz PABUPMGLHAWOBL-OKJGYWFCSA-N 0 0 422.485 3.951 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C=CCN1CCN(C(=O)C2CCCC2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000257220969 569059095 /nfs/dbraw/zinc/05/90/95/569059095.db2.gz DNABBMKILBVMHK-HSZRJFAPSA-N 0 0 403.526 3.707 40 30 HHEBRN C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)[C@H]2C[C@H]2C)CCO1 ZINC000253591527 569318234 /nfs/dbraw/zinc/31/82/34/569318234.db2.gz ODGDPKSKPLDIHZ-YQOVMPOYSA-N 0 0 424.566 3.513 40 30 HHEBRN C=CCn1c(-c2ccc(Cl)cc2Cl)nn([C@H]2CC(=O)[C@H]3OC[C@@H]2O3)c1=S ZINC000004538096 569323179 /nfs/dbraw/zinc/32/31/79/569323179.db2.gz ATZDCMHHZHHVHZ-NOLJZWGESA-N 0 0 412.298 3.829 40 30 HHEBRN COC[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000242390322 569326760 /nfs/dbraw/zinc/32/67/60/569326760.db2.gz AKNYKZKIJMYCMC-IPMKNSEASA-N 0 0 420.328 3.854 40 30 HHEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000006361836 569331565 /nfs/dbraw/zinc/33/15/65/569331565.db2.gz SXFYSILTFUNRDM-UHFFFAOYSA-N 0 0 410.455 3.926 40 30 HHEBRN C=C(NOCc1ccccc1/C(=N/OC)C(=O)OC)c1cccc(C(F)(F)F)c1 ZINC000143101053 569363096 /nfs/dbraw/zinc/36/30/96/569363096.db2.gz MGNJFZURPQVGJE-BWAHOGKJSA-N 0 0 408.376 3.921 40 30 HHEBRN CCOC(=O)c1sc(NC(=O)CSc2ccccc2NC(C)=O)c(C#N)c1C ZINC000408528983 569385792 /nfs/dbraw/zinc/38/57/92/569385792.db2.gz YPZSJSUBHZTNMH-UHFFFAOYSA-N 0 0 417.512 3.794 40 30 HHEBRN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O ZINC000409100392 569386549 /nfs/dbraw/zinc/38/65/49/569386549.db2.gz VPKREGNDEGYECT-YFEUJDIGSA-N 0 0 409.467 3.564 40 30 HHEBRN CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1 ZINC000007388321 569388663 /nfs/dbraw/zinc/38/86/63/569388663.db2.gz MUGQGUYGODYFJT-UHFFFAOYSA-N 0 0 408.477 3.644 40 30 HHEBRN COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000008270362 569389712 /nfs/dbraw/zinc/38/97/12/569389712.db2.gz QPVPWWMKHNMRMN-NSHDSACASA-N 0 0 415.540 3.889 40 30 HHEBRN C[C@]12CCC(=O)N1[C@@H](C(=O)N1CCCS/C1=N\c1ccccc1Cl)CS2 ZINC000012921087 569404982 /nfs/dbraw/zinc/40/49/82/569404982.db2.gz BDTJSXBMMAKPPW-ICWJVTAKSA-N 0 0 409.964 3.747 40 30 HHEBRN CCCCc1nc(CN2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c[nH]1 ZINC000585295085 571306850 /nfs/dbraw/zinc/30/68/50/571306850.db2.gz ZMFQGUSAPPXKMM-OAQYLSRUSA-N 0 0 416.533 4.280 40 30 HHEBRN Clc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccccc2Cl)c1 ZINC000408735004 571310484 /nfs/dbraw/zinc/31/04/84/571310484.db2.gz IWOUXNJIFRXHNO-AWQFTUOYSA-N 0 0 400.229 4.509 40 30 HHEBRN CC(=O)O[C@@H]1CC(=O)[C@@]2(C)[C@H](CC[C@@]3(C)OC4=C(C[C@H]32)C(=O)C[C@@H](C)O4)C1(C)C ZINC000035270692 291247386 /nfs/dbraw/zinc/24/73/86/291247386.db2.gz RGLPHKBIBOUYQQ-SNTRUWHVSA-N 0 0 404.503 3.718 40 30 biogenic,in-vitro HHEBRN C[C@@H]1CCc2cc(F)ccc2N1C(=O)[C@]12CC[C@H](c3nc(C#N)c(C#N)nc31)C2(C)C ZINC000004727518 132285922 /nfs/dbraw/zinc/28/59/22/132285922.db2.gz GPUKJBWKCSSIMY-LBCXTIRYSA-N 0 0 415.472 3.882 40 30 HHEBRN C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1 ZINC000108866777 517336978 /nfs/dbraw/zinc/33/69/78/517336978.db2.gz UPQSWPZXFOYVNI-UHFFFAOYSA-N 0 0 414.527 3.987 40 30 HHEBRN C/N=C1/S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)c(OC)c2)C(=O)N1C ZINC000008856488 518570449 /nfs/dbraw/zinc/57/04/49/518570449.db2.gz NNRXWNDYRRTXKW-OMCLJROFSA-N 0 0 424.438 3.799 40 30 HHEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NCc1ccc(C)cc1 ZINC000032604019 519191323 /nfs/dbraw/zinc/19/13/23/519191323.db2.gz YDAXZLMLPZOBBD-UHFFFAOYSA-N 0 0 422.554 3.780 40 30 HHEBRN C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccccc2)c1=O ZINC000028538753 519242489 /nfs/dbraw/zinc/24/24/89/519242489.db2.gz KPZXFJLLSUHFNP-UHFFFAOYSA-N 0 0 410.499 3.877 40 30 HHEBRN CC1=C(C(=O)NCc2ccccc2)[C@H](c2cccnc2)C2=C(N1)c1ccccc1C2=O ZINC000035183272 520799593 /nfs/dbraw/zinc/79/95/93/520799593.db2.gz JONGFVSBMJHZPT-QFIPXVFZSA-N 0 0 407.473 3.966 40 30 HHEBRN CCCCOc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310502 520904728 /nfs/dbraw/zinc/90/47/28/520904728.db2.gz RURSJFPPBULSRU-ZYGCFWSJSA-N 0 0 424.588 3.513 40 30 HHEBRN CCOc1ccc([C@@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673925 521247573 /nfs/dbraw/zinc/24/75/73/521247573.db2.gz VHXNQNQMKDGTLM-IBGZPJMESA-N 0 0 420.513 3.723 40 30 HHEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 ZINC000032503527 521481091 /nfs/dbraw/zinc/48/10/91/521481091.db2.gz BMERECOTHAXLAN-ZYGCFWSJSA-N 0 0 408.589 3.848 40 30 HHEBRN COc1cc(C=NNc2cccc(C)c2)cc(I)c1OC(C)=O ZINC000036622896 522007109 /nfs/dbraw/zinc/00/71/09/522007109.db2.gz VTOARZWZLCQNFE-GRSHGNNSSA-N 0 0 424.238 3.980 40 30 HHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1 ZINC000137582596 522239012 /nfs/dbraw/zinc/23/90/12/522239012.db2.gz AVIXOVHIYMFHQP-YFZTVDGESA-N 0 0 417.527 3.703 40 30 HHEBRN CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O ZINC000222503979 523799118 /nfs/dbraw/zinc/79/91/18/523799118.db2.gz BQTIZUVTCNDZNZ-GOSISDBHSA-N 0 0 423.897 3.728 40 30 HHEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000036638735 523822394 /nfs/dbraw/zinc/82/23/94/523822394.db2.gz LUCZYDVMLBBAGU-DOWBCWJZSA-N 0 0 421.371 3.641 40 30 HHEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)C2CCCCC2)cc1 ZINC000226000299 525509213 /nfs/dbraw/zinc/50/92/13/525509213.db2.gz ITQUXOJDVLKBHN-UHFFFAOYSA-N 0 0 411.527 3.829 40 30 HHEBRN O=C1C[C@@H](c2ccco2)CC2=Nc3ncnn3[C@@H](c3cc([N+](=O)[O-])ccc3Cl)C12 ZINC000022608707 527024276 /nfs/dbraw/zinc/02/42/76/527024276.db2.gz CNRATYRQVGDMAX-YPMLDQLKSA-N 0 0 411.805 3.848 40 30 HHEBRN C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1 ZINC000001101359 557179067 /nfs/dbraw/zinc/17/90/67/557179067.db2.gz DJPXVHUFIFMNML-YQMDHOPXSA-N 0 0 413.474 3.981 40 30 HHEBRN COc1cc(C=NN2C(=S)N=NC2c2ccccc2)cc(Br)c1O ZINC000001473749 557269827 /nfs/dbraw/zinc/26/98/27/557269827.db2.gz OQIQXIQSCZVSOJ-NVMNQCDNSA-N 0 0 405.277 3.593 40 30 HHEBRN CN(/N=C/c1ccccc1O)C(c1ccccc1O)N(C)/N=C/c1ccccc1O ZINC000001694290 557280970 /nfs/dbraw/zinc/28/09/70/557280970.db2.gz GQDOMQSSTFYFTI-FEZYOMQXSA-N 0 0 404.470 3.734 40 30 HHEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(OC)cc2)C1=O ZINC000408526438 557287813 /nfs/dbraw/zinc/28/78/13/557287813.db2.gz BJHDKCGVQNCKJE-UYRXBGFRSA-N 0 0 424.478 3.935 40 30 HHEBRN CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1 ZINC000003190514 557454570 /nfs/dbraw/zinc/45/45/70/557454570.db2.gz WHFLQDAWCUJGRF-ZCOIRKDISA-N 0 0 423.468 3.835 40 30 HHEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1 ZINC000408567623 557465618 /nfs/dbraw/zinc/46/56/18/557465618.db2.gz HAHVJMVEXYSVPJ-HXUWFJFHSA-N 0 0 424.482 3.706 40 30 HHEBRN N#Cc1c2ccccc2sc1NC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O ZINC000006240779 557695632 /nfs/dbraw/zinc/69/56/32/557695632.db2.gz BNZQORORQMJYDZ-URMYYVDKSA-N 0 0 404.476 3.539 40 30 HHEBRN O=C(CSc1nc(N=NCc2ccco2)n[nH]1)c1ccc(Br)cc1 ZINC000006334044 557699560 /nfs/dbraw/zinc/69/95/60/557699560.db2.gz TUZWPAFTTNOSTD-CAOOACKPSA-N 0 0 406.265 3.581 40 30 HHEBRN CCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1 ZINC000408710380 557739311 /nfs/dbraw/zinc/73/93/11/557739311.db2.gz ZTFHMPDLUJDRTH-UHFFFAOYSA-N 0 0 409.530 3.950 40 30 HHEBRN CCOc1cc([C@@H]2N=C(NC#N)NC(C)=C2C(C)=O)ccc1OCc1ccccc1 ZINC000408730504 557791625 /nfs/dbraw/zinc/79/16/25/557791625.db2.gz GYUDVGMZBXCWGB-QFIPXVFZSA-N 0 0 404.470 3.598 40 30 HHEBRN COc1cc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)ccc1O ZINC000408731181 557793514 /nfs/dbraw/zinc/79/35/14/557793514.db2.gz YGQMAKZQDLQWNK-BUVRLJJBSA-N 0 0 422.506 3.898 40 30 HHEBRN CCOC(=O)COc1c(Cl)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Cl ZINC000408749558 557813479 /nfs/dbraw/zinc/81/34/79/557813479.db2.gz HNGDJMXTOLLHHD-SCDVKCJHSA-N 0 0 413.217 3.685 40 30 HHEBRN O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/NCc2c(Cl)cccc2Cl)c1 ZINC000009196625 557827716 /nfs/dbraw/zinc/82/77/16/557827716.db2.gz PRJNAPVOYACUCD-SRZZPIQSSA-N 0 0 409.273 3.862 40 30 HHEBRN CC(N=Nc1nc(SCC(=O)NC2CCCC2)n[nH]1)C12CC3CC(CC(C3)C1)C2 ZINC000020159855 558342582 /nfs/dbraw/zinc/34/25/82/558342582.db2.gz LEWKBDXSRRJUIR-ZMOGYAJESA-N 0 0 416.595 3.960 40 30 HHEBRN C=CCOc1cccc(NC(=O)[C@H](CC)N(c2ccccc2F)S(C)(=O)=O)c1 ZINC000220598160 558579617 /nfs/dbraw/zinc/57/96/17/558579617.db2.gz KMMFPHOUVRODNQ-SFHVURJKSA-N 0 0 406.479 3.574 40 30 HHEBRN Cc1ccc2c(c1)C(=O)CC1(CCN(CC(=O)Nc3nnc(C4CC4)s3)CC1)O2 ZINC000019218325 558851189 /nfs/dbraw/zinc/85/11/89/558851189.db2.gz HWTVIDHRLZJYIR-UHFFFAOYSA-N 0 0 412.515 3.812 40 30 HHEBRN C=CCN1C(=O)[C@@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000100973277 559142367 /nfs/dbraw/zinc/14/23/67/559142367.db2.gz QHSYCHDBBPDENP-ZFDMEJTGSA-N 0 0 412.945 3.949 40 30 HHEBRN C=CCO/N=C(\CCC)[C@@H]1/C(=N/OCC)CC(C)(C)[C@H](C(=O)OC)/C1=N/OCC ZINC000101271676 559144370 /nfs/dbraw/zinc/14/43/70/559144370.db2.gz BOBQKXQJIKLKKE-MFUPPQAPSA-N 0 0 409.527 3.965 40 30 HHEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101303212 559144790 /nfs/dbraw/zinc/14/47/90/559144790.db2.gz QRNQEYNAWIKFTA-GFGLJSBJSA-N 0 0 420.943 3.564 40 30 HHEBRN Cc1ccc(C)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312943 559145693 /nfs/dbraw/zinc/14/56/93/559145693.db2.gz LRGWHUSQQUKTHR-NJOYMBDGSA-N 0 0 420.600 3.875 40 30 HHEBRN Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000101318152 559146308 /nfs/dbraw/zinc/14/63/08/559146308.db2.gz ZYWDSBPQRVKZPQ-QSDHIIRHSA-N 0 0 420.600 3.875 40 30 HHEBRN C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224761367 559256948 /nfs/dbraw/zinc/25/69/48/559256948.db2.gz MTUXMCUENQZHGT-UHFFFAOYSA-N 0 0 424.862 3.806 40 30 HHEBRN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224880921 559261185 /nfs/dbraw/zinc/26/11/85/559261185.db2.gz IZBZKXVQSPBJDG-UHFFFAOYSA-N 0 0 400.269 3.978 40 30 HHEBRN C=CCOc1ccc(NC(=O)[C@@]2(C)CCCN(Cc3ccccc3)S2(=O)=O)cc1 ZINC000225952354 559272466 /nfs/dbraw/zinc/27/24/66/559272466.db2.gz LZAIKLPFVRWUAV-JOCHJYFZSA-N 0 0 414.527 3.574 40 30 HHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000170233607 559277985 /nfs/dbraw/zinc/27/79/85/559277985.db2.gz LMQQTAXZCSJKAI-FQEVSTJZSA-N 0 0 424.453 3.988 40 30 HHEBRN COc1cc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@](O)(C(C)C)[C@H]23)ccc1O ZINC000257477909 559286407 /nfs/dbraw/zinc/28/64/07/559286407.db2.gz LUXHNMNHDPKHBY-KBTQTJJQSA-N 0 0 404.503 3.681 40 30 HHEBRN C#CCN(C)Cc1nc(C2(O)CCN(Cc3ccccc3C(F)(F)F)CC2)cs1 ZINC000225470089 560043167 /nfs/dbraw/zinc/04/31/67/560043167.db2.gz ROYSTXZWHSKIDQ-UHFFFAOYSA-N 0 0 423.504 3.711 40 30 biogenic,in-vitro HHEBRN Cc1cc(C)c2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc2c1 ZINC000001354474 560577230 /nfs/dbraw/zinc/57/72/30/560577230.db2.gz XMXPUBJPFXVRJD-UHFFFAOYSA-N 0 0 402.479 3.801 40 30 HHEBRN O=C(OCC#CCSc1nc2ccccc2s1)C1=CC2C=CC=C[C@H]2OC1=O ZINC000004501881 560606575 /nfs/dbraw/zinc/60/65/75/560606575.db2.gz XHQSQEUZFMRFBY-WMLDXEAASA-N 0 0 409.488 3.529 40 30 HHEBRN Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3N3CCOCC3)nc2c1 ZINC000004849009 560610468 /nfs/dbraw/zinc/61/04/68/560610468.db2.gz CBXZPEVHMNZQNE-UHFFFAOYSA-N 0 0 418.522 3.982 40 30 HHEBRN COc1ccc(/C=N/OCC(=O)Nc2ccc(Br)c(C)c2)cc1OC ZINC000005404705 560625958 /nfs/dbraw/zinc/62/59/58/560625958.db2.gz XHQWISGNDJYOFH-KEBDBYFISA-N 0 0 407.264 3.764 40 30 HHEBRN CCOc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)cc1 ZINC000408784957 560641397 /nfs/dbraw/zinc/64/13/97/560641397.db2.gz DRIKYWUPJFLYPQ-ZVHZXABRSA-N 0 0 405.454 3.992 40 30 HHEBRN COC(=O)c1ccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)c(C)c1 ZINC000408854482 560647618 /nfs/dbraw/zinc/64/76/18/560647618.db2.gz GNFJTQIOQSJKQP-RGVLZGJSSA-N 0 0 407.264 3.724 40 30 HHEBRN COc1cccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)c1 ZINC000408874106 560649199 /nfs/dbraw/zinc/64/91/99/560649199.db2.gz YSCIKMGNSCCDIO-FSJBWODESA-N 0 0 411.845 3.947 40 30 HHEBRN N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1 ZINC000408886793 560650283 /nfs/dbraw/zinc/65/02/83/560650283.db2.gz MCPOSUCKOZQLGY-HYARGMPZSA-N 0 0 422.422 3.571 40 30 HHEBRN CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1 ZINC000408960176 560657676 /nfs/dbraw/zinc/65/76/76/560657676.db2.gz DARZANPJXCWFQU-LDADJPATSA-N 0 0 412.467 3.529 40 30 HHEBRN C[C@@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c(/C=N/n2cnnc2)cc1[N+](=O)[O-] ZINC000408975770 560660283 /nfs/dbraw/zinc/66/02/83/560660283.db2.gz MZYWXYUTBDCIGT-URTUHSACSA-N 0 0 411.510 3.826 40 30 HHEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3OC)S2)cc1[N+](=O)[O-] ZINC000408987560 560661874 /nfs/dbraw/zinc/66/18/74/560661874.db2.gz FSLIWTMDRWPKCF-SXGWCWSVSA-N 0 0 415.427 3.512 40 30 HHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OC)c(C)c2)C1=O ZINC000409054914 560671451 /nfs/dbraw/zinc/67/14/51/560671451.db2.gz OKJWZZAHIWMVRP-AQTBWJFISA-N 0 0 423.490 3.865 40 30 HHEBRN Cc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1cccc(C)c1 ZINC000409066901 560672401 /nfs/dbraw/zinc/67/24/01/560672401.db2.gz XFSBGNTYOLZXLN-MXAYSNPKSA-N 0 0 408.481 3.614 40 30 HHEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(N3CCCC3)cc2)S1 ZINC000409087780 560674984 /nfs/dbraw/zinc/67/49/84/560674984.db2.gz ZPWLHSCXCANXGK-VKAVYKQESA-N 0 0 414.527 3.635 40 30 HHEBRN CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCC(=O)OC ZINC000409208767 560691963 /nfs/dbraw/zinc/69/19/63/560691963.db2.gz AANMTSSWLDZXHM-ZIKOHYJISA-N 0 0 420.531 3.726 40 30 HHEBRN COCc1cc(C)nc(N=NCc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)c1C#N ZINC000409211293 560695152 /nfs/dbraw/zinc/69/51/52/560695152.db2.gz IOBWBGJASLWGKY-MYKKPKGFSA-N 0 0 418.413 3.950 40 30 HHEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1O ZINC000409291826 560706860 /nfs/dbraw/zinc/70/68/60/560706860.db2.gz REMZREABKZZCGP-UHFFFAOYSA-N 0 0 402.248 3.576 40 30 HHEBRN COC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1 ZINC000409298739 560707841 /nfs/dbraw/zinc/70/78/41/560707841.db2.gz OCHQRIDEOVJREW-UHFFFAOYSA-N 0 0 419.481 3.878 40 30 HHEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1O ZINC000409315467 560709361 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HHEBRN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000006303966 560741563 /nfs/dbraw/zinc/74/15/63/560741563.db2.gz CMUSYCTYSDAKJN-UHFFFAOYSA-N 0 0 409.471 3.694 40 30 HHEBRN C=CCOc1ccc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)cc1 ZINC000014396625 560841421 /nfs/dbraw/zinc/84/14/21/560841421.db2.gz RAYKXDSMKLVXJQ-UHFFFAOYSA-N 0 0 406.479 3.575 40 30 HHEBRN N#CCCCN1c2ccccc2[C@](O)(CC(=O)c2cccc(Br)c2)C1=O ZINC000017083374 560862497 /nfs/dbraw/zinc/86/24/97/560862497.db2.gz NUZIGTCVQUNHKE-HXUWFJFHSA-N 0 0 413.271 3.560 40 30 HHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)ccc1OC ZINC000004189160 560893773 /nfs/dbraw/zinc/89/37/73/560893773.db2.gz AZSRKVIHKAFTKV-NJDIQBRYSA-N 0 0 422.481 3.935 40 30 HHEBRN CCOc1ccc([C@H]2O[C@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1OC ZINC000004995958 568430727 /nfs/dbraw/zinc/43/07/27/568430727.db2.gz BKQCVAYICJIEKI-YHBROIRLSA-N 0 0 406.442 3.603 40 30 HHEBRN CCOc1cc(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)ccc1O ZINC000006783972 568459354 /nfs/dbraw/zinc/45/93/54/568459354.db2.gz YRTXNTABCWBEQH-BUVRLJJBSA-N 0 0 400.438 3.936 40 30 HHEBRN C=CCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000022276748 568477967 /nfs/dbraw/zinc/47/79/67/568477967.db2.gz MSALEODDQVTRQT-UHFFFAOYSA-N 0 0 412.433 3.511 40 30 HHEBRN C/C(=C\[C@H](O)[C@H](C)O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C ZINC000604377660 568488148 /nfs/dbraw/zinc/48/81/48/568488148.db2.gz HDGOYEAHQQCXLC-XMHGIGQUSA-N 0 0 400.559 3.713 40 30 biogenic,in-vitro HHEBRN CCOc1cc(C=O)cc(I)c1OCc1cccc(C#N)c1 ZINC000020156241 568590477 /nfs/dbraw/zinc/59/04/77/568590477.db2.gz JVUTVQMHVAMYSE-UHFFFAOYSA-N 0 0 407.207 3.953 40 30 HHEBRN O=[N+]([O-])c1ccc(N=NCc2cccc(I)c2)c([N+](=O)[O-])c1 ZINC000059503488 568708562 /nfs/dbraw/zinc/70/85/62/568708562.db2.gz VUQZNDMOMSPOES-OVCLIPMQSA-N 0 0 412.143 3.554 40 30 HHEBRN C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccco1 ZINC000059523099 568709020 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HHEBRN CC(C)(C)OC(=O)N1CC[C@@](O)(C#Cc2ccccc2)[C@@H]([NH2+]Cc2ccccc2)C1 ZINC000095951399 568936822 /nfs/dbraw/zinc/93/68/22/568936822.db2.gz JFXGPLVYMSYVOG-DHLKQENFSA-N 0 0 406.526 3.568 40 30 HHEBRN C=CCn1nnnc1NCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000007602039 568969124 /nfs/dbraw/zinc/96/91/24/568969124.db2.gz HIRCPDRENUAKHO-UHFFFAOYSA-N 0 0 403.845 3.851 40 30 HHEBRN CCOC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000242722849 568970431 /nfs/dbraw/zinc/97/04/31/568970431.db2.gz XXBYXBGOILPLRX-VAMGGRTRSA-N 0 0 405.903 3.835 40 30 HHEBRN C=CCN1CCN(C(=O)C2CCC2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000019015264 569017624 /nfs/dbraw/zinc/01/76/24/569017624.db2.gz CHYJTEJLGUCXPA-HSZRJFAPSA-N 0 0 403.526 3.564 40 30 HHEBRN C=CCN1CCN(C(=O)C2CCCC2)C[C@@H](Cc2ccccc2-c2ccncc2)C1=O ZINC000019015647 569017738 /nfs/dbraw/zinc/01/77/38/569017738.db2.gz MECUXBRCNDEYOA-HSZRJFAPSA-N 0 0 417.553 3.954 40 30 HHEBRN C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)cc1 ZINC000020061472 569018629 /nfs/dbraw/zinc/01/86/29/569018629.db2.gz XRROYPOEZZMFEB-UHFFFAOYSA-N 0 0 400.500 3.597 40 30 HHEBRN C=CCN(c1ccc(C(=O)N[C@H](C)c2ccc(OCC)cc2)cc1)S(C)(=O)=O ZINC000020482746 569018888 /nfs/dbraw/zinc/01/88/88/569018888.db2.gz XSYBSWMXJXFUSN-MRXNPFEDSA-N 0 0 402.516 3.528 40 30 HHEBRN C=CCOc1ccc(CN(C)S(=O)(=O)c2cc(C(=O)OC)ccc2Cl)cc1 ZINC000027947511 569026401 /nfs/dbraw/zinc/02/64/01/569026401.db2.gz YRQUWNLWHHITFH-UHFFFAOYSA-N 0 0 409.891 3.512 40 30 HHEBRN C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(CC)C(C)(C)C=C3C)C(=O)NC1=S ZINC000208519829 569027067 /nfs/dbraw/zinc/02/70/67/569027067.db2.gz YSOMZPUIJWBVHO-PDGQHHTCSA-N 0 0 409.555 3.830 40 30 HHEBRN COc1cccc(NC(=S)NCCNc2nc3ccc(OC)cc3cc2C#N)c1 ZINC000035312348 569030871 /nfs/dbraw/zinc/03/08/71/569030871.db2.gz FVXLHZUXJVCDJE-UHFFFAOYSA-N 0 0 407.499 3.522 40 30 HHEBRN C=CCN1CCN(C(=O)c2ccccn2)[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000257206316 569059009 /nfs/dbraw/zinc/05/90/09/569059009.db2.gz BCVPZUGXFCSUFX-XMMPIXPASA-N 0 0 411.505 3.830 40 30 HHEBRN CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N[C@@H]1CCC[C@@]1(O)C#Cc1ccccc1 ZINC000226811163 569062887 /nfs/dbraw/zinc/06/28/87/569062887.db2.gz NMDQCJKWNROMNM-PPJWLVRDSA-N 0 0 405.538 3.864 40 30 HHEBRN COc1cccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4c(C#N)cnn4C)c32)c1 ZINC000036619463 569208777 /nfs/dbraw/zinc/20/87/77/569208777.db2.gz UQJRFLKVMRZHRF-UHFFFAOYSA-N 0 0 414.425 3.633 40 30 HHEBRN CC[C@@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)nc1C#N ZINC000036627841 569211185 /nfs/dbraw/zinc/21/11/85/569211185.db2.gz AGUNSHPXURJGOS-LSDHHAIUSA-N 0 0 402.520 3.844 40 30 HHEBRN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]5O[C@]5(C(=O)[C@@H]5CO5)[C@@]4(C)CC[C@H]32)C1 ZINC000253616892 569318528 /nfs/dbraw/zinc/31/85/28/569318528.db2.gz AQDMZQPKLWZHOB-UTEFMXNLSA-N 0 0 400.515 3.596 40 30 HHEBRN C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1ccc(OC)cc1 ZINC000005208603 569328390 /nfs/dbraw/zinc/32/83/90/569328390.db2.gz GQKUCOUBOGXZSE-MAUKXSAKSA-N 0 0 400.548 3.927 40 30 HHEBRN CCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1 ZINC000106486494 569362697 /nfs/dbraw/zinc/36/26/97/569362697.db2.gz XRXRALTWUUVMDU-UKWGHVSLSA-N 0 0 411.227 3.813 40 30 HHEBRN CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccc(I)cc1 ZINC000408583283 569385951 /nfs/dbraw/zinc/38/59/51/569385951.db2.gz TXNSACBOLYMBAU-UHFFFAOYSA-N 0 0 422.222 3.822 40 30 HHEBRN C[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)sc2C1 ZINC000408627146 569385971 /nfs/dbraw/zinc/38/59/71/569385971.db2.gz KTRXELJIXPVGOA-JTQLQIEISA-N 0 0 400.485 3.780 40 30 HHEBRN N#Cc1cccc(N2CCC[C@]3(CN(Cc4cccc(O)c4)CC(F)(F)C3)C2=O)c1 ZINC000306135775 569386275 /nfs/dbraw/zinc/38/62/75/569386275.db2.gz PAHOWTCAIVOBSF-QFIPXVFZSA-N 0 0 411.452 3.918 40 30 HHEBRN CC(=O)c1sc(NC(=O)CSc2nc(C)c3c(n2)CCCC3)c(C#N)c1C ZINC000409276046 569387019 /nfs/dbraw/zinc/38/70/19/569387019.db2.gz XTTLUTPMZKITQO-UHFFFAOYSA-N 0 0 400.529 3.839 40 30 HHEBRN C/C(=N\OCC(=O)OCc1cc(=O)oc2cc(C)c(C)cc12)c1ccc2c(c1)OCO2 ZINC000009962018 569394690 /nfs/dbraw/zinc/39/46/90/569394690.db2.gz DYYAVKHGHACXGT-BUVRLJJBSA-N 0 0 423.421 3.623 40 30 HHEBRN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(N)cc2C#N)CC1 ZINC000070462177 569410654 /nfs/dbraw/zinc/41/06/54/569410654.db2.gz SHMMRLMOGCBRPQ-CYBMUJFWSA-N 0 0 419.312 3.563 40 30 HHEBRN COc1cc(/C=N/O)cc(I)c1OCc1ccccc1F ZINC000197873994 571048887 /nfs/dbraw/zinc/04/88/87/571048887.db2.gz BITZLWWCFIMCQB-QGMBQPNBSA-N 0 0 401.175 3.826 40 30 HHEBRN Cc1nn(C(C)C)c(C)c1CN1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585293800 571310216 /nfs/dbraw/zinc/31/02/16/571310216.db2.gz MHHIDISPFAARCM-JOCHJYFZSA-N 0 0 416.533 4.218 40 30 HHEBRN Brc1ccc(Nc2nc3nonc3[nH]c2=NN=Cc2ccco2)cc1 ZINC000033909096 518213336 /nfs/dbraw/zinc/21/33/36/518213336.db2.gz BKHKSKIDASSXQH-IUXPMGMMSA-N 0 0 400.196 3.558 40 30 HHEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000032635032 518551041 /nfs/dbraw/zinc/55/10/41/518551041.db2.gz GPTJYVQKZFZVGR-ZPIPZWBKSA-N 0 0 421.371 3.641 40 30 HHEBRN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000032634304 518551636 /nfs/dbraw/zinc/55/16/36/518551636.db2.gz APJIVGXKTXMEBR-OWDYHKBKSA-N 0 0 421.371 3.641 40 30 HHEBRN C=CCN(Cc1ccc(C(=O)NCCCC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224479195 518778408 /nfs/dbraw/zinc/77/84/08/518778408.db2.gz MDXGZHZLEKMUNR-UHFFFAOYSA-N 0 0 400.544 3.902 40 30 HHEBRN C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc(Br)cc1 ZINC000224738846 518814304 /nfs/dbraw/zinc/81/43/04/518814304.db2.gz KZQWSOTVHNFZMD-UHFFFAOYSA-N 0 0 410.289 3.617 40 30 HHEBRN C=CCOc1ccc(NC(=O)CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)cc1 ZINC000022399282 519037830 /nfs/dbraw/zinc/03/78/30/519037830.db2.gz QWADNMGOFUJSDK-UHFFFAOYSA-N 0 0 402.516 3.581 40 30 HHEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000032634338 519572452 /nfs/dbraw/zinc/57/24/52/519572452.db2.gz QMVQRKDJSCCYMC-YMGJWICHSA-N 0 0 421.371 3.641 40 30 HHEBRN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC)cc1 ZINC000078549954 521238054 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Cc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000005546473 557660650 /nfs/dbraw/zinc/66/06/50/557660650.db2.gz CANRIXBZAXBOPK-SFQUDFHCSA-N 0 0 401.392 3.775 40 30 HHEBRN COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1)OC ZINC000005799969 557675322 /nfs/dbraw/zinc/67/53/22/557675322.db2.gz KGBBEDIFOHGWFT-GOSISDBHSA-N 0 0 401.846 3.537 40 30 HHEBRN N#Cc1cc2cc3c(cc2nc1NCCNC(=O)Nc1ccc(Cl)cc1)OCO3 ZINC000035292155 557680136 /nfs/dbraw/zinc/68/01/36/557680136.db2.gz ZTZUDZMSGQCJCK-UHFFFAOYSA-N 0 0 409.833 3.722 40 30 HHEBRN Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c1 ZINC000408728109 557785522 /nfs/dbraw/zinc/78/55/22/557785522.db2.gz HVXOQEKFEBBYER-LSSDNNNWSA-N 0 0 407.469 3.919 40 30 HHEBRN C#CCN(C(=S)Oc1ccc2nc(C)c(C)nc2c1)c1ccc(C(=O)OC)cc1 ZINC000408735791 557801780 /nfs/dbraw/zinc/80/17/80/557801780.db2.gz WWIZJIWCJHFWIV-UHFFFAOYSA-N 0 0 405.479 3.837 40 30 HHEBRN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000016249470 558780892 /nfs/dbraw/zinc/78/08/92/558780892.db2.gz REQNOGAADZAQFA-LSHDLFTRSA-N 0 0 416.353 3.940 40 30 HHEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)cc1 ZINC000079436668 558825025 /nfs/dbraw/zinc/82/50/25/558825025.db2.gz LMCGQVCGYAXNET-LJQANCHMSA-N 0 0 403.500 3.749 40 30 HHEBRN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccnnc1 ZINC000013540641 558828964 /nfs/dbraw/zinc/82/89/64/558828964.db2.gz DGDZSTIJJLMSAF-YTFSRNRJSA-N 0 0 403.445 3.761 40 30 HHEBRN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]cn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000013640682 558830946 /nfs/dbraw/zinc/83/09/46/558830946.db2.gz BJENKWXHSDAIIT-FQEVSTJZSA-N 0 0 405.429 3.678 40 30 HHEBRN CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@H]4C[C@@H]5OC=CC(=O)[C@]5(O)[C@]4(C)CC[C@@H]32)C1 ZINC000585162563 559065199 /nfs/dbraw/zinc/06/51/99/559065199.db2.gz GGMQMMWXKLUQEJ-AWHJZXIJSA-N 0 0 400.515 3.704 40 30 HHEBRN Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H](NC(=O)OCc3ccccc3)CC2)cc1 ZINC000100127882 559130113 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3.701 40 30 HHEBRN C=CCOc1ccc(NC(=O)C2(S(=O)(=O)N(C)c3ccccc3)CCCC2)cc1 ZINC000225948503 559272592 /nfs/dbraw/zinc/27/25/92/559272592.db2.gz PXEBDXHNIUEMEI-UHFFFAOYSA-N 0 0 414.527 3.969 40 30 HHEBRN COc1ccc(Br)c2c1/C(=N/OC(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000008115808 559274858 /nfs/dbraw/zinc/27/48/58/559274858.db2.gz FKLKRRFFAIKHOV-XMHGGMMESA-N 0 0 405.204 3.873 40 30 HHEBRN COc1ccc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1O ZINC000254429294 559281180 /nfs/dbraw/zinc/28/11/80/559281180.db2.gz DXRVXXXAVJLRRZ-HBVKEFHRSA-N 0 0 404.503 3.681 40 30 HHEBRN COc1cc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O ZINC000257477907 559286393 /nfs/dbraw/zinc/28/63/93/559286393.db2.gz LUXHNMNHDPKHBY-HBVKEFHRSA-N 0 0 404.503 3.681 40 30 HHEBRN COc1cc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@@](O)(C(C)C)[C@@H]23)ccc1O ZINC000257477910 559286411 /nfs/dbraw/zinc/28/64/11/559286411.db2.gz LUXHNMNHDPKHBY-KJPOAIDHSA-N 0 0 404.503 3.681 40 30 HHEBRN CCc1nnc(C2=C([O-])C(=Cc3ccc(O)c(Br)c3)SC2=N)s1 ZINC000137510381 559292558 /nfs/dbraw/zinc/29/25/58/559292558.db2.gz FCLZYEUVONKOLF-FMCCDNIHSA-N 0 0 410.318 3.986 40 30 HHEBRN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc(OC)c1OC ZINC000001473727 560558072 /nfs/dbraw/zinc/55/80/72/560558072.db2.gz UGLBFQKZCSJVNN-JMIUGGIZSA-N 0 0 404.879 3.795 40 30 HHEBRN Cc1ccc(C)c2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc12 ZINC000001354317 560577087 /nfs/dbraw/zinc/57/70/87/560577087.db2.gz BSKQKUAQNZZIEQ-UHFFFAOYSA-N 0 0 402.479 3.801 40 30 HHEBRN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4cccnc4)o3)sc2C1 ZINC000004130307 560599539 /nfs/dbraw/zinc/59/95/39/560599539.db2.gz WYOXCWNHUAIXAO-NSHDSACASA-N 0 0 411.512 3.920 40 30 HHEBRN CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(F)(F)F)cc1 ZINC000004476385 560606056 /nfs/dbraw/zinc/60/60/56/560606056.db2.gz NBAPWIVJUAPFSR-HNNXBMFYSA-N 0 0 411.376 3.828 40 30 HHEBRN N#Cc1c2c(sc1NC(=O)c1[nH]nc([N+](=O)[O-])c1Br)CCCCC2 ZINC000005631053 560635281 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3.520 40 30 HHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(F)cc2)C1=O ZINC000409053812 560671173 /nfs/dbraw/zinc/67/11/73/560671173.db2.gz QEQWNFKZTNHNOW-ATVHPVEESA-N 0 0 411.454 3.996 40 30 HHEBRN COC(=O)c1cccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1 ZINC000409082227 560673990 /nfs/dbraw/zinc/67/39/90/560673990.db2.gz RVZGJANDMLBSHP-RGVLZGJSSA-N 0 0 410.342 3.996 40 30 HHEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)C1=O ZINC000409142857 560684143 /nfs/dbraw/zinc/68/41/43/560684143.db2.gz BQOQLFAIKKMBMK-MOSHPQCFSA-N 0 0 421.522 3.569 40 30 HHEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(OC)c1OC ZINC000409212940 560695887 /nfs/dbraw/zinc/69/58/87/560695887.db2.gz SKRGYLKRHUNWMW-YVLHZVERSA-N 0 0 419.499 3.668 40 30 HHEBRN COc1cc(N2CCOCC2)ccc1/C=N\c1cccc(I)c1 ZINC000409238280 560699548 /nfs/dbraw/zinc/69/95/48/560699548.db2.gz WQZNTRUICNZODV-MOSHPQCFSA-N 0 0 422.266 3.887 40 30 HHEBRN C=CCOc1c(Br)cc(C=NN2C(=O)CSC2=S)cc1OCC ZINC000409348937 560713343 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557785595 /nfs/dbraw/zinc/78/55/95/557785595.db2.gz HVXOQEKFEBBYER-XWYWGPMTSA-N 0 0 407.469 3.919 40 30 HHEBRN CC1=NN(c2ccccc2)C(=O)C1=CN=C1C=Cc2c(O)c3ccccc3c(O)c2C1 ZINC000408742100 557808871 /nfs/dbraw/zinc/80/88/71/557808871.db2.gz UVUHAHKPURLCSM-RECXTWEJSA-N 0 0 409.445 3.861 40 30 HHEBRN CC1=NN(c2ccccc2)C(=O)C1=CN=C1C=Cc2c(O)c3ccccc3c(O)c2C1 ZINC000408742103 557808922 /nfs/dbraw/zinc/80/89/22/557808922.db2.gz UVUHAHKPURLCSM-WSDRPVRDSA-N 0 0 409.445 3.861 40 30 HHEBRN COc1ccc(CN/N=C/c2cc(Br)c(OC)cc2OC)cc1OC ZINC000020195988 558345260 /nfs/dbraw/zinc/34/52/60/558345260.db2.gz VHDKCEKOFNGDIY-SRZZPIQSSA-N 0 0 409.280 3.607 40 30 HHEBRN N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NCc4ccco4)cs3)n2)C1 ZINC000585292784 559124450 /nfs/dbraw/zinc/12/44/50/559124450.db2.gz APCJXGUZDMRDSK-HNNXBMFYSA-N 0 0 422.514 3.508 40 30 HHEBRN N#CCN1CCC[C@@H]1c1cccc(Nc2nc(C(=O)NCc3ccccc3)cs2)n1 ZINC000585294922 559137856 /nfs/dbraw/zinc/13/78/56/559137856.db2.gz VYVDCXFHLGKNKT-LJQANCHMSA-N 0 0 418.526 3.872 40 30 HHEBRN CCCCOc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310348 559145386 /nfs/dbraw/zinc/14/53/86/559145386.db2.gz HWRLUAOOVCCYMP-GFGLJSBJSA-N 0 0 424.588 3.513 40 30 HHEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)C(CC)CC)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101317185 559146211 /nfs/dbraw/zinc/14/62/11/559146211.db2.gz QCYYXWPYWMOOFZ-MVMOUZJFSA-N 0 0 422.616 3.849 40 30 HHEBRN C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000224658383 559249683 /nfs/dbraw/zinc/24/96/83/559249683.db2.gz ZDXSUUOAZWZOHB-UHFFFAOYSA-N 0 0 403.500 3.870 40 30 HHEBRN C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224796566 559257656 /nfs/dbraw/zinc/25/76/56/559257656.db2.gz VOXBCZIKVUKFGO-UHFFFAOYSA-N 0 0 412.305 3.848 40 30 HHEBRN C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224815790 559258456 /nfs/dbraw/zinc/25/84/56/559258456.db2.gz NDKUGXMAXSRMEA-UHFFFAOYSA-N 0 0 419.499 3.570 40 30 HHEBRN C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224870954 559260760 /nfs/dbraw/zinc/26/07/60/559260760.db2.gz WKUCLSGBWSWXBI-UHFFFAOYSA-N 0 0 409.891 3.907 40 30 HHEBRN C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224964520 559265391 /nfs/dbraw/zinc/26/53/91/559265391.db2.gz HEQVEUZCHGBNLT-UHFFFAOYSA-N 0 0 409.891 3.825 40 30 HHEBRN C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc(OC)c(F)c1 ZINC000225116847 559270054 /nfs/dbraw/zinc/27/00/54/559270054.db2.gz QWKHBEVRCHONAF-UHFFFAOYSA-N 0 0 407.463 3.701 40 30 HHEBRN COc1cc(C2=NOC(=O)/C2=C\c2ccc(Br)cc2)cc(OC)c1OC ZINC000101662148 560052332 /nfs/dbraw/zinc/05/23/32/560052332.db2.gz CPCOYZDCAHEQSX-ZSOIEALJSA-N 0 0 418.243 3.819 40 30 biogenic,in-vitro HHEBRN N#Cc1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000101196080 560560706 /nfs/dbraw/zinc/56/07/06/560560706.db2.gz ZFOQTPPUNPWYRD-VABKMULXSA-N 0 0 409.445 3.605 40 30 HHEBRN COc1ccc(NC(=S)NCCNc2nc3c(C)cccc3cc2C#N)c(OC)c1 ZINC000004858712 560612240 /nfs/dbraw/zinc/61/22/40/560612240.db2.gz JCUUTSLCBFRPBF-UHFFFAOYSA-N 0 0 421.526 3.831 40 30 HHEBRN C=CCN(C(=O)c1ccccn1)[C@H](C(=O)NCc1ccccc1)c1ccccc1F ZINC000004861504 560613949 /nfs/dbraw/zinc/61/39/49/560613949.db2.gz JVACZIQGXRAIBG-QFIPXVFZSA-N 0 0 403.457 3.907 40 30 HHEBRN Cc1cccn2c(=O)c(C=NN=c3[nH]c4ccccc4s3)c(N3CCCC3)nc12 ZINC000005446920 560626520 /nfs/dbraw/zinc/62/65/20/560626520.db2.gz YPTRXFICZPLYCL-LPYMAVHISA-N 0 0 404.499 3.659 40 30 HHEBRN CCOc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccccc1 ZINC000408855991 560647908 /nfs/dbraw/zinc/64/79/08/560647908.db2.gz IHMGNZBYRBGRCH-LSHDLFTRSA-N 0 0 401.264 3.901 40 30 HHEBRN C=CCN1C(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C(=O)NC1=S ZINC000408903803 560652533 /nfs/dbraw/zinc/65/25/33/560652533.db2.gz ZMBQUONGGGULOA-LDADJPATSA-N 0 0 419.481 3.641 40 30 HHEBRN CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1cc(C)ccc1C ZINC000408910819 560653222 /nfs/dbraw/zinc/65/32/22/560653222.db2.gz LMAAFWHLPFRKPP-RVFNTIOESA-N 0 0 409.511 3.791 40 30 HHEBRN CN(C)c1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1 ZINC000408929446 560655290 /nfs/dbraw/zinc/65/52/90/560655290.db2.gz JPJCJFLDTDDZOP-RDHMHZQQSA-N 0 0 422.554 3.823 40 30 HHEBRN C#CCOc1c(Br)cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OC ZINC000408929263 560655317 /nfs/dbraw/zinc/65/53/17/560655317.db2.gz IUBJBWWHAZWXFO-AXMBFVIUSA-N 0 0 423.332 3.782 40 30 HHEBRN C[C@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1/C=N/NC(N)=S ZINC000408976725 560660518 /nfs/dbraw/zinc/66/05/18/560660518.db2.gz SOIXGXJOMYYRDW-RJSXDPMQSA-N 0 0 418.567 3.520 40 30 HHEBRN C[C@@H]1CCCCN1c1nc(NN=Cc2ccc(O)cc2)nc(Nc2ccccc2F)n1 ZINC000408976890 560660609 /nfs/dbraw/zinc/66/06/09/560660609.db2.gz UQKCYFUWCGPJGJ-LZCVXGSNSA-N 0 0 421.480 3.707 40 30 HHEBRN C[C@H]1CCCCN1c1nc(NN=Cc2ccc(O)cc2)nc(Nc2ccccc2F)n1 ZINC000408976888 560660630 /nfs/dbraw/zinc/66/06/30/560660630.db2.gz UQKCYFUWCGPJGJ-BGHCKBSUSA-N 0 0 421.480 3.707 40 30 HHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccccc2OC)C1=O ZINC000409055026 560671429 /nfs/dbraw/zinc/67/14/29/560671429.db2.gz XJXMWLBJQPNVFZ-LGMDPLHJSA-N 0 0 409.463 3.557 40 30 HHEBRN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC ZINC000409064103 560672153 /nfs/dbraw/zinc/67/21/53/560672153.db2.gz GEUXDCXNSZGXTP-VXLYETTFSA-N 0 0 409.240 3.996 40 30 HHEBRN COc1cccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c1OC ZINC000409126213 560681084 /nfs/dbraw/zinc/68/10/84/560681084.db2.gz HAVMCTPKIXFSPJ-GDNBJRDFSA-N 0 0 402.859 3.758 40 30 HHEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OC(C)C)c(OCC)c2)C1=O ZINC000409130780 560681916 /nfs/dbraw/zinc/68/19/16/560681916.db2.gz UUZZIWVHAZNTBG-NTEUORMPSA-N 0 0 409.280 3.714 40 30 HHEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000409135816 560682356 /nfs/dbraw/zinc/68/23/56/560682356.db2.gz REIPTEUHXZAABG-FQEVSTJZSA-N 0 0 405.450 3.730 40 30 HHEBRN CN1C(=O)[C@@H](Cc2ccc3c(c2)OCO3)S/C1=N/c1ccc(Br)cc1 ZINC000409144429 560684381 /nfs/dbraw/zinc/68/43/81/560684381.db2.gz LDHHDCFLWTZALS-IGGDJGDASA-N 0 0 419.300 3.982 40 30 HHEBRN CC(C)/N=C1\S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N1C(C)C ZINC000409214125 560696299 /nfs/dbraw/zinc/69/62/99/560696299.db2.gz WEPJWIODHKOIFU-KDWIEBRMSA-N 0 0 418.519 3.521 40 30 HHEBRN CCOc1cc(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCC#N ZINC000409218867 560697901 /nfs/dbraw/zinc/69/79/01/560697901.db2.gz LQGPEBLWOYWBLE-MOSHPQCFSA-N 0 0 422.462 3.907 40 30 HHEBRN Cc1cc(Br)ccc1/N=C\c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000409230255 560700172 /nfs/dbraw/zinc/70/01/72/560700172.db2.gz CTUWQCZEMHDUIK-XKZIYDEJSA-N 0 0 417.303 3.746 40 30 HHEBRN COC(=O)COc1ccccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409292843 560706916 /nfs/dbraw/zinc/70/69/16/560706916.db2.gz IDTKSKSGJPBAQA-UHFFFAOYSA-N 0 0 419.481 3.878 40 30 HHEBRN C#CCOc1c(/C=C2\SC(=S)N(CC=C)C2=O)cc(Br)cc1OC ZINC000409335689 560712341 /nfs/dbraw/zinc/71/23/41/560712341.db2.gz YNVLGEOUDRKBQM-ZROIWOOFSA-N 0 0 424.341 3.857 40 30 HHEBRN COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCc1ccc(C)cc1 ZINC000409345573 560714617 /nfs/dbraw/zinc/71/46/17/560714617.db2.gz JPILFTUAEUIOOD-UHFFFAOYSA-N 0 0 415.449 3.880 40 30 HHEBRN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccccc3OC)S2)c1 ZINC000100248398 560724041 /nfs/dbraw/zinc/72/40/41/560724041.db2.gz DZMKYARLJDECHZ-NKWDDMGQSA-N 0 0 413.499 3.684 40 30 HHEBRN O=C1C[C@@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3ccncc3)C12 ZINC000007496257 560751159 /nfs/dbraw/zinc/75/11/59/560751159.db2.gz UTWNBXPFQAXWPS-MEDUHNTESA-N 0 0 401.348 3.701 40 30 HHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccco1 ZINC000008022713 560753188 /nfs/dbraw/zinc/75/31/88/560753188.db2.gz HNNVPAUWXCNNSO-GOSISDBHSA-N 0 0 414.414 3.581 40 30 HHEBRN C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)ccc1OC ZINC000014400526 560846009 /nfs/dbraw/zinc/84/60/09/560846009.db2.gz GVEUQEPWPRQNJC-UHFFFAOYSA-N 0 0 402.516 3.707 40 30 HHEBRN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000019138705 560871956 /nfs/dbraw/zinc/87/19/56/560871956.db2.gz VSELOXKEURSEDR-JXFKEZNVSA-N 0 0 422.437 3.661 40 30 HHEBRN CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(F)c1 ZINC000004728093 568419473 /nfs/dbraw/zinc/41/94/73/568419473.db2.gz KKUUBILUKHOVEW-NPPFBWRTSA-N 0 0 407.441 3.619 40 30 HHEBRN C/C(=C\[C@H](O)[C@H](C)O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@]12C ZINC000604377659 568488084 /nfs/dbraw/zinc/48/80/84/568488084.db2.gz HDGOYEAHQQCXLC-GGMGGBTASA-N 0 0 400.559 3.713 40 30 biogenic,in-vitro HHEBRN Cc1ccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1Cl ZINC000220359999 568505133 /nfs/dbraw/zinc/50/51/33/568505133.db2.gz RGYJUEMOURDJAL-CQSZACIVSA-N 0 0 405.907 3.508 40 30 HHEBRN COc1cc2c(cc1OC)N(C1CSC1)C(=O)C2=NNc1cc(Cl)ccc1C ZINC000223735062 568557676 /nfs/dbraw/zinc/55/76/76/568557676.db2.gz KPQKYBBEDCDZRE-NMWGTECJSA-N 0 0 417.918 3.944 40 30 HHEBRN O=[N+]([O-])c1cc(/C=N/n2cnnc2SCc2ccccc2)ccc1N1CCCC1 ZINC000059489959 568707944 /nfs/dbraw/zinc/70/79/44/568707944.db2.gz WVQVQDVMRQBJFB-LPYMAVHISA-N 0 0 408.487 3.961 40 30 HHEBRN N#Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c1 ZINC000222553118 568763265 /nfs/dbraw/zinc/76/32/65/568763265.db2.gz OCNSUKCYGZRNCR-FQEVSTJZSA-N 0 0 419.506 3.751 40 30 HHEBRN CC(C)Cc1nnc(/N=C2/S/C(=C\c3cccc4nccnc34)C(=O)N2C)s1 ZINC000256055611 568774969 /nfs/dbraw/zinc/77/49/69/568774969.db2.gz NDHGZYVCKYUMAW-LAFFHKDSSA-N 0 0 410.528 3.914 40 30 HHEBRN N#C[C@@]1(C=O)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000225644672 568778110 /nfs/dbraw/zinc/77/81/10/568778110.db2.gz MRDFWYMRTIBDEI-YESZJQIVSA-N 0 0 424.703 3.751 40 30 HHEBRN CCOC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218213769 568836420 /nfs/dbraw/zinc/83/64/20/568836420.db2.gz DGHZLDFYBBEGLN-CEXWTWQISA-N 0 0 420.328 3.935 40 30 HHEBRN N#C[C@]1(C=O)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218235155 568836743 /nfs/dbraw/zinc/83/67/43/568836743.db2.gz MRDFWYMRTIBDEI-IKGGRYGDSA-N 0 0 424.703 3.751 40 30 HHEBRN COc1ccc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc1 ZINC000001355204 568915386 /nfs/dbraw/zinc/91/53/86/568915386.db2.gz AFKQAXUJIHUWEO-UHFFFAOYSA-N 0 0 409.467 3.863 40 30 HHEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218340223 568929492 /nfs/dbraw/zinc/92/94/92/568929492.db2.gz HZCSLSGKYHOHNB-BJLQDIEVSA-N 0 0 403.887 3.661 40 30 HHEBRN CCOC(=O)[C@]1(C#N)[C@H](c2ccc(CC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218404352 568931067 /nfs/dbraw/zinc/93/10/67/568931067.db2.gz YUCMAZXRPOYQLN-SVFBPWRDSA-N 0 0 417.914 3.915 40 30 HHEBRN C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(CC)cc2)S(C)(=O)=O)cc1 ZINC000220279101 568941592 /nfs/dbraw/zinc/94/15/92/568941592.db2.gz NUAQJXQZMDFSRG-INIZCTEOSA-N 0 0 402.516 3.607 40 30 HHEBRN C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2cccc(C)c2)S(C)(=O)=O)cc1 ZINC000220511720 568943139 /nfs/dbraw/zinc/94/31/39/568943139.db2.gz AYVUUKFMMRBDLQ-HXUWFJFHSA-N 0 0 402.516 3.743 40 30 HHEBRN COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)c(OC)c1 ZINC000059294128 568950279 /nfs/dbraw/zinc/95/02/79/568950279.db2.gz IZASUAUHXGINGX-UHFFFAOYSA-N 0 0 401.513 3.643 40 30 HHEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)C2CC2)C1 ZINC000019015691 569017735 /nfs/dbraw/zinc/01/77/35/569017735.db2.gz LRSDBIKIVCNLHY-VWLOTQADSA-N 0 0 403.526 3.612 40 30 HHEBRN C=CCN1CCN(C(=O)C2CCC2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015603 569017800 /nfs/dbraw/zinc/01/78/00/569017800.db2.gz FOISZYDIPKZDJV-JOCHJYFZSA-N 0 0 403.526 3.564 40 30 HHEBRN CC(=O)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1 ZINC000035292203 569025439 /nfs/dbraw/zinc/02/54/39/569025439.db2.gz NSUJVIBCNAVDJO-UHFFFAOYSA-N 0 0 405.435 3.769 40 30 HHEBRN Cc1cccc(NC(=S)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1C ZINC000035311338 569030822 /nfs/dbraw/zinc/03/08/22/569030822.db2.gz HCPHDFKSHUKOIF-UHFFFAOYSA-N 0 0 419.510 3.851 40 30 HHEBRN COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3ccccc3)n2)cc1 ZINC000223681754 569031103 /nfs/dbraw/zinc/03/11/03/569031103.db2.gz OYPNTLWUOIZTMD-UHFFFAOYSA-N 0 0 406.467 3.588 40 30 HHEBRN C=CCN(c1ccc(C(=O)NCCCc2ccc(Cl)cc2)cc1)S(C)(=O)=O ZINC000218389383 569039214 /nfs/dbraw/zinc/03/92/14/569039214.db2.gz YRHJBEQQLINUIK-UHFFFAOYSA-N 0 0 406.935 3.655 40 30 HHEBRN C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 ZINC000257267992 569059080 /nfs/dbraw/zinc/05/90/80/569059080.db2.gz MJULGNYIRNLUOU-WMZHIEFXSA-N 0 0 417.553 3.858 40 30 HHEBRN C=CCN1CCN(C(=O)c2ccncc2)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000257218671 569059097 /nfs/dbraw/zinc/05/90/97/569059097.db2.gz DEAXYAXZEZZLKR-NRFANRHFSA-N 0 0 417.534 3.892 40 30 HHEBRN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cccc(Br)c2)cc1 ZINC000040125141 569283136 /nfs/dbraw/zinc/28/31/36/569283136.db2.gz YXBQWEDXOBYGGZ-KRWDZBQOSA-N 0 0 414.255 3.880 40 30 HHEBRN CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3o2)c(C#N)c1C ZINC000007605276 569337951 /nfs/dbraw/zinc/33/79/51/569337951.db2.gz SCOXXYYHKQOXCU-UHFFFAOYSA-N 0 0 401.469 3.977 40 30 HHEBRN C#CCOc1ccc(C[C@@H]2SC(=S)N(CCc3ccccc3)C2=O)cc1OC ZINC000008112836 569339662 /nfs/dbraw/zinc/33/96/62/569339662.db2.gz UVGJMOXNDMAHDD-FQEVSTJZSA-N 0 0 411.548 3.721 40 30 HHEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000033491530 569362337 /nfs/dbraw/zinc/36/23/37/569362337.db2.gz YYNDHXPHPCMWFQ-UFFVCSGVSA-N 0 0 422.894 3.654 40 30 HHEBRN C[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])sc2C1 ZINC000408623965 569386179 /nfs/dbraw/zinc/38/61/79/569386179.db2.gz AAJXALQACVVXCW-SNVBAGLBSA-N 0 0 400.485 3.780 40 30 HHEBRN CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCc1ccccc1C#N ZINC000409047994 569386389 /nfs/dbraw/zinc/38/63/89/569386389.db2.gz VNQOKIBXUPUYQF-WQRHYEAKSA-N 0 0 407.495 3.566 40 30 HHEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3c4ccccc4C(=O)C3=O)sc2C1 ZINC000409369738 569387056 /nfs/dbraw/zinc/38/70/56/569387056.db2.gz FRBWOBCTIYUPQV-CYBMUJFWSA-N 0 0 421.522 3.939 40 30 HHEBRN C=CCc1cc(OC)c(O[C@@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013311424 574413115 /nfs/dbraw/zinc/41/31/15/574413115.db2.gz KKEKLEUWEJUCRA-LHSJRXKWSA-N 0 0 418.486 3.959 40 30 endogenous,in-man HHEBRN CC(=O)C1=C(c2ccc(C(C)C)cc2)N(C(C)=O)n2c(nnc2C(F)(F)F)S1 ZINC000005223717 960682272 /nfs/dbraw/zinc/68/22/72/960682272.db2.gz HSLHMHGZIZVQOA-UHFFFAOYSA-N 0 0 410.421 3.968 40 30 HHEBRN C=CCN(c1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1)S(C)(=O)=O ZINC000218390810 970085365 /nfs/dbraw/zinc/08/53/65/970085365.db2.gz KMZGUEIRQMVDLA-LJQANCHMSA-N 0 0 414.527 3.671 40 30 HHEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000032639212 518550988 /nfs/dbraw/zinc/55/09/88/518550988.db2.gz YUFPNOOTLZAJLM-OHXNRXLASA-N 0 0 421.371 3.641 40 30 HHEBRN C=C(C)C(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000095681767 518587387 /nfs/dbraw/zinc/58/73/87/518587387.db2.gz LZKRGSPBGVICLV-ZCFIWIBFSA-N 0 0 412.195 3.960 40 30 HHEBRN C=CCN(Cc1ccc(C(=O)N(CC)CC)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224483561 518776463 /nfs/dbraw/zinc/77/64/63/518776463.db2.gz YIXXDWSCEHGQFA-UHFFFAOYSA-N 0 0 416.543 3.554 40 30 HHEBRN C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(OC)c(F)c1 ZINC000225098713 518804631 /nfs/dbraw/zinc/80/46/31/518804631.db2.gz LEPIRIHLTSSOLF-UHFFFAOYSA-N 0 0 400.269 3.978 40 30 HHEBRN C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224823972 518805071 /nfs/dbraw/zinc/80/50/71/518805071.db2.gz OXWMJWVKRKHEBE-UHFFFAOYSA-N 0 0 410.289 3.602 40 30 HHEBRN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 ZINC000055722955 519052852 /nfs/dbraw/zinc/05/28/52/519052852.db2.gz XJTPDZSPSQIAAS-UHFFFAOYSA-N 0 0 414.527 3.599 40 30 HHEBRN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(C)cc1 ZINC000000938162 519224503 /nfs/dbraw/zinc/22/45/03/519224503.db2.gz QBDQPBDVETYSJB-UHFFFAOYSA-N 0 0 422.510 3.957 40 30 HHEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000032634340 519573284 /nfs/dbraw/zinc/57/32/84/519573284.db2.gz QMVQRKDJSCCYMC-MMTAYPJXSA-N 0 0 421.371 3.641 40 30 HHEBRN CC(=O)O/N=C1/C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000026892944 519754253 /nfs/dbraw/zinc/75/42/53/519754253.db2.gz PCPXMMWZHPQPQW-ILXOMYELSA-N 0 0 401.503 3.979 40 30 HHEBRN CCCN1CCc2c(sc3ncn4nc(CO/N=C\c5ccccc5)nc4c23)C1 ZINC000033539124 519864104 /nfs/dbraw/zinc/86/41/04/519864104.db2.gz PTSLNBGGHYEWID-KSEXSDGBSA-N 0 0 406.515 3.658 40 30 HHEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000032634675 519905568 /nfs/dbraw/zinc/90/55/68/519905568.db2.gz RVFQRXTUWNZVLS-DBOZTHHTSA-N 0 0 421.371 3.785 40 30 HHEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Cl ZINC000033936337 520502082 /nfs/dbraw/zinc/50/20/82/520502082.db2.gz PYVYLBXBQYPKKM-VOZBZGINSA-N 0 0 417.889 3.516 40 30 HHEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(C)C ZINC000032507984 521481158 /nfs/dbraw/zinc/48/11/58/521481158.db2.gz IVNZMIGTSDNTOQ-CQOSDQHZSA-N 0 0 408.589 3.848 40 30 HHEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000032635070 521898929 /nfs/dbraw/zinc/89/89/29/521898929.db2.gz HMJPYOTYMAODMM-HHJOPYFKSA-N 0 0 421.371 3.641 40 30 HHEBRN Cc1cccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1 ZINC000100921572 524159628 /nfs/dbraw/zinc/15/96/28/524159628.db2.gz VICCVQAWWAWAEG-NJOYMBDGSA-N 0 0 414.552 3.527 40 30 HHEBRN Cc1cccc(C)c1N1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000032505678 524264711 /nfs/dbraw/zinc/26/47/11/524264711.db2.gz MATBDGIZSOCEHJ-ALQZDLGESA-N 0 0 420.600 3.875 40 30 HHEBRN Cc1ccccc1N1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000032506640 525219354 /nfs/dbraw/zinc/21/93/54/525219354.db2.gz VQXKLHDAYYRDFE-HFJCDAHVSA-N 0 0 406.573 3.567 40 30 HHEBRN COc1ccc([C@@H]2c3c(N)nc(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673734 525279536 /nfs/dbraw/zinc/27/95/36/525279536.db2.gz QADDQNRWYIBJEY-SFHVURJKSA-N 0 0 405.502 3.622 40 30 HHEBRN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)C2CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102666037 526430770 /nfs/dbraw/zinc/43/07/70/526430770.db2.gz WHNVCGGPGNULAM-BHIFYINESA-N 0 0 410.433 3.975 40 30 HHEBRN O=C1C[C@H](c2ccco2)CC2=Nc3ncnn3[C@@H](c3cc([N+](=O)[O-])ccc3Cl)C12 ZINC000022608700 527032472 /nfs/dbraw/zinc/03/24/72/527032472.db2.gz CNRATYRQVGDMAX-MGNBDDOMSA-N 0 0 411.805 3.848 40 30 HHEBRN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccnnc1 ZINC000004359296 557546277 /nfs/dbraw/zinc/54/62/77/557546277.db2.gz DGDZSTIJJLMSAF-ZLNRFVROSA-N 0 0 403.445 3.761 40 30 HHEBRN COc1ccc(C(=O)/C=C/c2cc(I)c(O)c(OC)c2)cc1 ZINC000408673837 557669974 /nfs/dbraw/zinc/66/99/74/557669974.db2.gz XTWVEGNBRXLCFR-FPYGCLRLSA-N 0 0 410.207 3.910 40 30 HHEBRN C=CCOc1cccc(NC(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)c1 ZINC000408677031 557682256 /nfs/dbraw/zinc/68/22/56/557682256.db2.gz AALPCGYXWLKXLU-UHFFFAOYSA-N 0 0 402.516 3.745 40 30 HHEBRN N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)Nc1ccccc1)OCO3 ZINC000035310785 557686632 /nfs/dbraw/zinc/68/66/32/557686632.db2.gz PLXZEHJIVBWXCP-UHFFFAOYSA-N 0 0 405.483 3.624 40 30 HHEBRN Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(CC#N)cc1 ZINC000408700377 557717993 /nfs/dbraw/zinc/71/79/93/557717993.db2.gz DWGVTKUCYCLSKA-UHFFFAOYSA-N 0 0 411.527 3.734 40 30 HHEBRN CC1=NN(c2ccccc2)C(=O)C1=CN=C1C=Cc2c(O)c3ccccc3c(O)c2C1 ZINC000408742102 557808953 /nfs/dbraw/zinc/80/89/53/557808953.db2.gz UVUHAHKPURLCSM-VUKDRACESA-N 0 0 409.445 3.861 40 30 HHEBRN O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1ccccc1O ZINC000408752828 557816391 /nfs/dbraw/zinc/81/63/91/557816391.db2.gz KMONRADEBMTWCU-NTEUORMPSA-N 0 0 422.247 3.888 40 30 HHEBRN O=C(CSc1n[nH]c(N=NC2CCCC2)n1)NCc1cccc(C(F)(F)F)c1 ZINC000020437043 558363241 /nfs/dbraw/zinc/36/32/41/558363241.db2.gz VJLMJSIHUYCLJS-UHFFFAOYSA-N 0 0 412.441 3.574 40 30 HHEBRN C=CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c2ccccc21 ZINC000039556235 558684797 /nfs/dbraw/zinc/68/47/97/558684797.db2.gz YQHFLSVOVMVKAC-DEDYPNTBSA-N 0 0 414.465 3.667 40 30 HHEBRN Cc1cccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1 ZINC000100921575 558805664 /nfs/dbraw/zinc/80/56/64/558805664.db2.gz VICCVQAWWAWAEG-QZDOXPCSSA-N 0 0 414.552 3.527 40 30 HHEBRN Cc1ccc(S(=O)(=O)OC[C@H]2CCCN(C(=O)OCc3ccccc3)C2)cc1 ZINC000079436674 558825001 /nfs/dbraw/zinc/82/50/01/558825001.db2.gz LMCGQVCGYAXNET-IBGZPJMESA-N 0 0 403.500 3.749 40 30 HHEBRN CS/C(=N\NC(=S)Nc1ccc(C(C)C)cc1)NS(=O)(=O)c1ccccc1 ZINC000018062610 558830210 /nfs/dbraw/zinc/83/02/10/558830210.db2.gz DSKWDSMKAAHKLP-UHFFFAOYSA-N 0 0 422.601 3.709 40 30 HHEBRN C=CCOc1cc(Br)c(C=C2C(=O)OC(C)(C)OC2=O)cc1OCC ZINC000013915603 558832536 /nfs/dbraw/zinc/83/25/36/558832536.db2.gz GPHGCNCXFPMZIU-UHFFFAOYSA-N 0 0 411.248 3.632 40 30 HHEBRN Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCC(=O)Nc2ccccc2)cc1 ZINC000013914610 558832561 /nfs/dbraw/zinc/83/25/61/558832561.db2.gz BYYYKDJBTVIGFC-MFKUBSTISA-N 0 0 412.449 3.605 40 30 HHEBRN [NH3+][C@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)[O-] ZINC000068591421 558863682 /nfs/dbraw/zinc/86/36/82/558863682.db2.gz BXKFUPMZIZHAAD-UWTATZPHSA-N 0 0 423.581 3.797 40 30 HHEBRN CCCCOc1cccc(N2/C(=N\C(=O)[C@H](C)CC)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000250006437 558944280 /nfs/dbraw/zinc/94/42/80/558944280.db2.gz JFQBOLCVHLXWAA-KBZGJKAJSA-N 0 0 424.588 3.513 40 30 HHEBRN O=C(CN1CCCN(c2ccccn2)CC1)Nc1nnc(C2CCCCC2)s1 ZINC000019656699 558949461 /nfs/dbraw/zinc/94/94/61/558949461.db2.gz RRFLGGGRYPQUCE-UHFFFAOYSA-N 0 0 400.552 3.781 40 30 HHEBRN Cc1ccc(C)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312947 559145710 /nfs/dbraw/zinc/14/57/10/559145710.db2.gz LRGWHUSQQUKTHR-QSDHIIRHSA-N 0 0 420.600 3.875 40 30 HHEBRN CC(C)c1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101316545 559146095 /nfs/dbraw/zinc/14/60/95/559146095.db2.gz DVIJFZWMGGGUDV-NJOYMBDGSA-N 0 0 414.552 3.725 40 30 HHEBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)C1=C(O)C2=C(CC1)Nc1ccccc1S2 ZINC000102936260 559153684 /nfs/dbraw/zinc/15/36/84/559153684.db2.gz VZAOPRINSHMOPB-CYBMUJFWSA-N 0 0 423.450 3.819 40 30 HHEBRN CCOC(=O)[C@]1(CCC#N)CCCCC1N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104098562 559157919 /nfs/dbraw/zinc/15/79/19/559157919.db2.gz NCODQPOCODSRBN-RWZYYMRUSA-N 0 0 403.395 3.698 40 30 HHEBRN C/C(=N/N=C1\NC(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S1)c1cccs1 ZINC000005624651 560627794 /nfs/dbraw/zinc/62/77/94/560627794.db2.gz UOJRZGJIUWEXEB-YYLUKMIBSA-N 0 0 406.920 3.742 40 30 HHEBRN CCCN1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccc(C)cc1 ZINC000408912164 560652562 /nfs/dbraw/zinc/65/25/62/560652562.db2.gz LIQDLEGPPUHCDS-XFKFKZEQSA-N 0 0 409.511 3.873 40 30 HHEBRN C#CCOc1cc(Br)c(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OCC ZINC000408910663 560653158 /nfs/dbraw/zinc/65/31/58/560653158.db2.gz LEEZFOIEEKCNKE-JMIUGGIZSA-N 0 0 419.235 3.609 40 30 HHEBRN C#CCOc1cc(Br)c(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OC ZINC000408928550 560655265 /nfs/dbraw/zinc/65/52/65/560655265.db2.gz CHVBFZAPGBXNAC-WOLOTKMDSA-N 0 0 423.332 3.782 40 30 HHEBRN N#CCOc1ccc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000408930933 560655612 /nfs/dbraw/zinc/65/56/12/560655612.db2.gz FAYMGHSNEJJAGU-HYARGMPZSA-N 0 0 400.276 3.939 40 30 HHEBRN O=C1c2ccccc2C(=O)C1=Cc1ccc(Sc2nnnn2-c2ccccc2)o1 ZINC000408989046 560662575 /nfs/dbraw/zinc/66/25/75/560662575.db2.gz GRBYRKDFTOJYFX-UHFFFAOYSA-N 0 0 400.419 3.869 40 30 HHEBRN CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)N(C)C2=S)cc1 ZINC000409032335 560668408 /nfs/dbraw/zinc/66/84/08/560668408.db2.gz CSOQUVDLVDEVKA-AQTBWJFISA-N 0 0 423.494 3.601 40 30 HHEBRN C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCc1ccc(F)cc1 ZINC000409069720 560673175 /nfs/dbraw/zinc/67/31/75/560673175.db2.gz VRMSZWHBYVGLKF-UHFFFAOYSA-N 0 0 414.429 3.871 40 30 HHEBRN COc1cc(OC)c([N+](=O)[O-])cc1C=NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409083523 560674071 /nfs/dbraw/zinc/67/40/71/560674071.db2.gz BHUVIJPRDSZYCL-DNTJNYDQSA-N 0 0 414.296 3.985 40 30 HHEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N(CC)CC)c3c2cccc3CC)C1=O ZINC000409128538 560681416 /nfs/dbraw/zinc/68/14/16/560681416.db2.gz FLQJADQYGKOGJB-UYRXBGFRSA-N 0 0 423.538 3.742 40 30 HHEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)S2)cc1 ZINC000409139069 560682980 /nfs/dbraw/zinc/68/29/80/560682980.db2.gz 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COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc(O)c1O ZINC000008042797 568488710 /nfs/dbraw/zinc/48/87/10/568488710.db2.gz MGSVBBRPOZCSEB-FBCYGCLPSA-N 0 0 411.270 3.843 40 30 HHEBRN Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4)CC3)nc2c1C ZINC000020151347 568590716 /nfs/dbraw/zinc/59/07/16/568590716.db2.gz LFQZFDGQXPRGMM-UHFFFAOYSA-N 0 0 420.538 3.624 40 30 HHEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1cccc(F)c1 ZINC000059139861 568701924 /nfs/dbraw/zinc/70/19/24/568701924.db2.gz ULWFBIVZZFMNFA-UHFFFAOYSA-N 0 0 424.497 3.732 40 30 HHEBRN CC(C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)c(C#N)c1 ZINC000225771206 568781333 /nfs/dbraw/zinc/78/13/33/568781333.db2.gz FFEDHDHMQSSDFF-UHFFFAOYSA-N 0 0 409.442 3.941 40 30 HHEBRN CCN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000226054948 568836356 /nfs/dbraw/zinc/83/63/56/568836356.db2.gz CPIPTVSWJAOXSC-UHFFFAOYSA-N 0 0 412.298 3.514 40 30 HHEBRN N#Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1 ZINC000003336318 568881861 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C=CCN1CCN(C(=O)C2CCC2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000019015495 569017794 /nfs/dbraw/zinc/01/77/94/569017794.db2.gz HEVVKIMCAHVULF-HSZRJFAPSA-N 0 0 403.526 3.564 40 30 HHEBRN C=CCS(=O)(=O)N1CCCC[C@@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](CC)N2 ZINC000019520644 569018114 /nfs/dbraw/zinc/01/81/14/569018114.db2.gz BNUHIDJQFKERSH-BPLDGKMQSA-N 0 0 406.474 3.624 40 30 HHEBRN N#Cc1cccc(C(=O)N2CCC3(CC2)OCC[C@@H]3CCOCc2ccccn2)c1 ZINC000575405088 569024933 /nfs/dbraw/zinc/02/49/33/569024933.db2.gz RXMUSOKDAMNNIX-NRFANRHFSA-N 0 0 405.498 3.571 40 30 HHEBRN CCOc1ccc2cc(C#N)c(SCC(=O)NCc3ccc4c(c3)OCO4)nc2c1 ZINC000035311065 569030737 /nfs/dbraw/zinc/03/07/37/569030737.db2.gz PPMIPKKYOFDHEZ-UHFFFAOYSA-N 0 0 421.478 3.642 40 30 HHEBRN N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)Nc1ccc(F)cc1)OCO3 ZINC000035310791 569030774 /nfs/dbraw/zinc/03/07/74/569030774.db2.gz IRPZDZMMOXFHPZ-UHFFFAOYSA-N 0 0 407.405 3.598 40 30 HHEBRN N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)c1ccccc1Cl)OCO3 ZINC000035311926 569030869 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C=CCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000006796516 569334688 /nfs/dbraw/zinc/33/46/88/569334688.db2.gz PNAVWLBYLDMBDY-UHFFFAOYSA-N 0 0 420.962 3.758 40 30 HHEBRN CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3[nH]2)c(C#N)c1C ZINC000032697743 569350475 /nfs/dbraw/zinc/35/04/75/569350475.db2.gz YIRGRPIXTKDWHI-UHFFFAOYSA-N 0 0 400.485 3.712 40 30 HHEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(C)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000242437454 569402041 /nfs/dbraw/zinc/40/20/41/569402041.db2.gz CAECGPPQYXRPLD-NLWGTHIKSA-N 0 0 403.887 3.661 40 30 HHEBRN CCOC(=O)COc1ccc(-c2c(C#N)c(N)ncc2-c2ccccc2)cc1OC ZINC000408982035 571310794 /nfs/dbraw/zinc/31/07/94/571310794.db2.gz XJXITVUEICVVGD-UHFFFAOYSA-N 0 0 403.438 3.820 40 30 HHEBRN Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(C#N)cc2)C1 ZINC000008299685 291257556 /nfs/dbraw/zinc/25/75/56/291257556.db2.gz RUMCKAJNTFXQQC-PZJWPPBQSA-N 0 0 409.489 3.955 40 30 biogenic,in-vitro HHEBRN C#CCOc1ccc(/C=C2\NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000032109983 518321762 /nfs/dbraw/zinc/32/17/62/518321762.db2.gz WEPBOPDILKYRBU-ATVHPVEESA-N 0 0 413.296 3.723 40 30 HHEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000032639214 518551103 /nfs/dbraw/zinc/55/11/03/518551103.db2.gz YUFPNOOTLZAJLM-UURQHJBYSA-N 0 0 421.371 3.641 40 30 HHEBRN C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(OCC)cc1 ZINC000224604059 518802683 /nfs/dbraw/zinc/80/26/83/518802683.db2.gz CMIWNOLSWVZXDP-UHFFFAOYSA-N 0 0 409.891 3.907 40 30 HHEBRN C=CCN(c1ccc(C(=O)N[C@@H](CC)c2ccc(OC)cc2)cc1)S(C)(=O)=O ZINC000044900822 518807656 /nfs/dbraw/zinc/80/76/56/518807656.db2.gz WQBBRJAUUGEWOM-FQEVSTJZSA-N 0 0 402.516 3.528 40 30 HHEBRN C=CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224877209 518815002 /nfs/dbraw/zinc/81/50/02/518815002.db2.gz UEVMYAVNIMNXSO-UHFFFAOYSA-N 0 0 412.305 3.848 40 30 HHEBRN C=CCN(c1ccccc1Br)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224828442 518818707 /nfs/dbraw/zinc/81/87/07/518818707.db2.gz SQEZOJRDGLMGBR-UHFFFAOYSA-N 0 0 410.289 3.602 40 30 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ZINC000020673945 521419158 /nfs/dbraw/zinc/41/91/58/521419158.db2.gz ONJVAZQMPBJAGK-IBGZPJMESA-N 0 0 420.513 3.723 40 30 HHEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000032503523 521481748 /nfs/dbraw/zinc/48/17/48/521481748.db2.gz BMERECOTHAXLAN-XJUSPUEMSA-N 0 0 408.589 3.848 40 30 HHEBRN CN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000226043405 522500520 /nfs/dbraw/zinc/50/05/20/522500520.db2.gz BBDPFMMRYKSVKF-UHFFFAOYSA-N 0 0 419.506 3.654 40 30 HHEBRN COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1O ZINC000036623606 522930323 /nfs/dbraw/zinc/93/03/23/522930323.db2.gz HUSABCMWASOPDK-KRWDZBQOSA-N 0 0 417.259 3.518 40 30 HHEBRN COc1ccc(C(C)N=Nc2nnc(C)c(N=NC(C)c3ccc(OC)cc3)n2)cc1 ZINC000027579506 523363797 /nfs/dbraw/zinc/36/37/97/523363797.db2.gz HUCDJKVARNPVSH-KOJZRSEWSA-N 0 0 419.489 3.869 40 30 HHEBRN CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000013714441 523799385 /nfs/dbraw/zinc/79/93/85/523799385.db2.gz VDQOSURTGSPDIZ-GOSISDBHSA-N 0 0 405.907 3.589 40 30 HHEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000032635375 523820757 /nfs/dbraw/zinc/82/07/57/523820757.db2.gz LUCZYDVMLBBAGU-QEFAFFRZSA-N 0 0 421.371 3.641 40 30 HHEBRN COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000017919655 524892206 /nfs/dbraw/zinc/89/22/06/524892206.db2.gz NBIMGZHKQANRLW-JOCHJYFZSA-N 0 0 420.465 3.712 40 30 HHEBRN C[C@@H]1Cc2cc(C(=O)Nc3cccc(C#N)c3)ccc2N1S(=O)(=O)c1ccccc1 ZINC000225849836 525520203 /nfs/dbraw/zinc/52/02/03/525520203.db2.gz ILVZRYNGLRNSDM-MRXNPFEDSA-N 0 0 417.490 3.950 40 30 HHEBRN O=C(/C=C/c1ccccc1)CCN1CCN(CCC(=O)/C=C\c2ccccc2)CC1 ZINC000022796889 527631277 /nfs/dbraw/zinc/63/12/77/527631277.db2.gz LHPSANGJHALMMV-HEEUSZRZSA-N 0 0 402.538 3.949 40 30 HHEBRN COc1ccc(OC)c(NC(=O)CCCC(=O)[C@H](C#N)c2ccc(CC#N)cc2)c1 ZINC000001613975 557276365 /nfs/dbraw/zinc/27/63/65/557276365.db2.gz AJIVMHNJLSJFJB-LJQANCHMSA-N 0 0 405.454 3.755 40 30 HHEBRN CCCCOc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000408600506 557509481 /nfs/dbraw/zinc/50/94/81/557509481.db2.gz CBOGMOAVBIZALU-QJOMJCCJSA-N 0 0 409.538 3.697 40 30 HHEBRN Cc1c(NN=C(C#N)c2nc(-c3ccccc3)cs2)c(=O)n(-c2ccccc2)n1C ZINC000004292816 557536821 /nfs/dbraw/zinc/53/68/21/557536821.db2.gz BNUBQYYZKUZEIR-BWAHOGKJSA-N 0 0 414.494 3.948 40 30 HHEBRN CCOc1cc(C=NNc2nc(=O)c3ccccc3n2-c2ccccc2)ccc1O ZINC000408731636 557795610 /nfs/dbraw/zinc/79/56/10/557795610.db2.gz MLVIFPWLPSJZNV-BUVRLJJBSA-N 0 0 400.438 3.770 40 30 HHEBRN O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccccc1O ZINC000408749765 557813435 /nfs/dbraw/zinc/81/34/35/557813435.db2.gz TXNBFPIXBUBKDF-NTEUORMPSA-N 0 0 422.247 3.888 40 30 HHEBRN CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OC(C)=O ZINC000408751872 557815998 /nfs/dbraw/zinc/81/59/98/557815998.db2.gz DEWAUIMZBHYEFB-UNOMPAQXSA-N 0 0 412.467 3.911 40 30 HHEBRN COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)ccc1O ZINC000408754088 557816495 /nfs/dbraw/zinc/81/64/95/557816495.db2.gz TVXUZUQJZKSUCF-VIZOYTHASA-N 0 0 405.819 3.854 40 30 HHEBRN Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(CC#N)cc1 ZINC000020063084 558329949 /nfs/dbraw/zinc/32/99/49/558329949.db2.gz RZRZXIIRVSNFRS-UHFFFAOYSA-N 0 0 417.490 3.876 40 30 HHEBRN Oc1ccc(Br)cc1/C=N\N1CCN(Cc2ccccc2Cl)CC1 ZINC000013943966 558605533 /nfs/dbraw/zinc/60/55/33/558605533.db2.gz DBESJYCBRRQKGA-MTJSOVHGSA-N 0 0 408.727 3.960 40 30 HHEBRN C/C(=N\N(C)C)[C@@H](C[NH+](C)C)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000031841715 558752965 /nfs/dbraw/zinc/75/29/65/558752965.db2.gz UCGJQBNQOAVGBX-VHWQSMPPSA-N 0 0 407.514 3.746 40 30 HHEBRN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)o1 ZINC000016676223 558798782 /nfs/dbraw/zinc/79/87/82/558798782.db2.gz DSLONOBPASJHBV-PJVVRLBUSA-N 0 0 405.410 3.694 40 30 HHEBRN CC(=CC(O)(C(F)(F)F)C(F)(F)F)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016958411 558810374 /nfs/dbraw/zinc/81/03/74/558810374.db2.gz ROFRLYREHGHRDM-KPSZGOFPSA-N 0 0 404.223 3.537 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559142088 /nfs/dbraw/zinc/14/20/88/559142088.db2.gz WVADKFBFFAGGRO-LJQANCHMSA-N 0 0 403.515 3.941 40 30 HHEBRN C=CCN1C(=O)[C@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100975123 559142446 /nfs/dbraw/zinc/14/24/46/559142446.db2.gz ALORAXDMAZMABI-RJCBAWPRSA-N 0 0 406.916 3.887 40 30 HHEBRN C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc(OCC)cc1 ZINC000224606655 559248014 /nfs/dbraw/zinc/24/80/14/559248014.db2.gz OCYOOVXHILKSJM-UHFFFAOYSA-N 0 0 403.500 3.952 40 30 HHEBRN C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225014237 559267494 /nfs/dbraw/zinc/26/74/94/559267494.db2.gz WVDBOSAHTFWWPK-UHFFFAOYSA-N 0 0 424.862 3.806 40 30 HHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1 ZINC000170233612 559277947 /nfs/dbraw/zinc/27/79/47/559277947.db2.gz FYXXPAFNUNIXJZ-FQEVSTJZSA-N 0 0 424.453 3.988 40 30 HHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000170233610 559277983 /nfs/dbraw/zinc/27/79/83/559277983.db2.gz 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411.527 3.523 40 30 HHEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000012116465 568993673 /nfs/dbraw/zinc/99/36/73/568993673.db2.gz RLALPCBHBLPADJ-UHFFFAOYSA-N 0 0 418.497 3.849 40 30 HHEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)NCCc2cccc(F)c2)CC1 ZINC000012116506 568993746 /nfs/dbraw/zinc/99/37/46/568993746.db2.gz SXJSDKWOEGHTBQ-UHFFFAOYSA-N 0 0 406.505 3.937 40 30 HHEBRN C=CCNC(=O)c1ccccc1NC(=O)COc1cc(C)c(Br)c(C)c1 ZINC000013683705 569000500 /nfs/dbraw/zinc/00/05/00/569000500.db2.gz IKHPAYPLFCDMFN-UHFFFAOYSA-N 0 0 417.303 3.999 40 30 HHEBRN COc1cc2cc(C#N)c(SCC(=O)c3ccc4c(c3)OCCO4)nc2cc1OC ZINC000035288750 569016895 /nfs/dbraw/zinc/01/68/95/569016895.db2.gz DCYKYPNKWUBOSD-UHFFFAOYSA-N 0 0 422.462 3.870 40 30 HHEBRN C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019015302 569017529 /nfs/dbraw/zinc/01/75/29/569017529.db2.gz JGYJAICSAIUILO-LEWJYISDSA-N 0 0 424.566 3.610 40 30 HHEBRN C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O ZINC000019015403 569017618 /nfs/dbraw/zinc/01/76/18/569017618.db2.gz YJWSUICXUBCRLW-BJKOFHAPSA-N 0 0 418.537 3.548 40 30 HHEBRN C=CCc1cc(C(=O)N2CCC[C@H](Cn3nnc(-c4cccs4)n3)C2)ccc1OC ZINC000019559153 569018104 /nfs/dbraw/zinc/01/81/04/569018104.db2.gz OTGUKMZGFYFUGY-INIZCTEOSA-N 0 0 423.542 3.691 40 30 HHEBRN CCOc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1 ZINC000035311887 569030863 /nfs/dbraw/zinc/03/08/63/569030863.db2.gz BXOVTBVFPDKLRK-UHFFFAOYSA-N 0 0 407.451 3.965 40 30 HHEBRN COc1cc(OC)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000006764133 569114113 /nfs/dbraw/zinc/11/41/13/569114113.db2.gz GZSREPJCTOEJNA-LLVKDONJSA-N 0 0 415.540 3.889 40 30 HHEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C ZINC000020029049 569326842 /nfs/dbraw/zinc/32/68/42/569326842.db2.gz JCPUYIVWTASPNE-ADLFWFRXSA-N 0 0 411.498 3.561 40 30 HHEBRN COc1cc(F)c(Oc2ccccc2)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000033728593 569351141 /nfs/dbraw/zinc/35/11/41/569351141.db2.gz XRTSTACVEIKGKL-UHFFFAOYSA-N 0 0 405.385 3.512 40 30 HHEBRN CN1CCN(CC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)CC1 ZINC000105937069 569352646 /nfs/dbraw/zinc/35/26/46/569352646.db2.gz XUOVPTFYQVPHLD-UHFFFAOYSA-N 0 0 400.482 3.671 40 30 HHEBRN CCNC(=S)N/N=C/c1ccc(OCc2ccccc2C#N)c(Br)c1 ZINC000033659994 569362368 /nfs/dbraw/zinc/36/23/68/569362368.db2.gz HNSUJOJAHSWUQW-SSDVNMTOSA-N 0 0 417.332 3.718 40 30 HHEBRN Cc1cccnc1CN1CC(F)(F)C[C@]2(CCCN(c3cccc(C#N)c3)C2=O)C1 ZINC000306127180 569386118 /nfs/dbraw/zinc/38/61/18/569386118.db2.gz FQXUDKWJSZNLKS-JOCHJYFZSA-N 0 0 410.468 3.916 40 30 HHEBRN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O ZINC000205690083 569387307 /nfs/dbraw/zinc/38/73/07/569387307.db2.gz XCBBRLSMBTVPEW-YBFXNURJSA-N 0 0 422.462 3.737 40 30 HHEBRN CCOC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000252516461 569387907 /nfs/dbraw/zinc/38/79/07/569387907.db2.gz SQKZYCTXWNTZSU-VAMGGRTRSA-N 0 0 419.886 3.555 40 30 HHEBRN C[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2 ZINC000008560196 569389809 /nfs/dbraw/zinc/38/98/09/569389809.db2.gz UYVZNYSAHOYQDK-KRWDZBQOSA-N 0 0 408.571 3.991 40 30 HHEBRN C[C@@]12CCC(=O)N1[C@@H](C(=O)N1CCCS/C1=N\c1ccccc1Cl)CS2 ZINC000012921084 569404973 /nfs/dbraw/zinc/40/49/73/569404973.db2.gz BDTJSXBMMAKPPW-KOJDKOHJSA-N 0 0 409.964 3.747 40 30 HHEBRN CC1(C)COc2c(c(C#N)c(SCC(=O)c3ccccc3)nc2N2CCOCC2)C1 ZINC000019418248 569420767 /nfs/dbraw/zinc/42/07/67/569420767.db2.gz MPNZWAMXDRPJER-UHFFFAOYSA-N 0 0 423.538 3.726 40 30 HHEBRN COc1ccc(-c2c(C)nn(-c3ccccc3)c2/N=C/N2CCOCC2)cc1OC ZINC000001062576 571044235 /nfs/dbraw/zinc/04/42/35/571044235.db2.gz YZPYEFUFFACQCH-LFVJCYFKSA-N 0 0 406.486 3.857 40 30 HHEBRN CSc1ncc(CN2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585293729 571310403 /nfs/dbraw/zinc/31/04/03/571310403.db2.gz LHVCXDCDMCTSSP-SFHVURJKSA-N 0 0 423.571 4.392 40 30 HHEBRN C=CCc1cc(OC)c(O[C@@H](C)[C@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013311420 574413113 /nfs/dbraw/zinc/41/31/13/574413113.db2.gz KKEKLEUWEJUCRA-QKKBWIMNSA-N 0 0 418.486 3.959 40 30 endogenous,in-man HHEBRN Cc1ccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3C(=O)c3ccc(C#N)cc3)n2)cc1 ZINC000015675800 291257009 /nfs/dbraw/zinc/25/70/09/291257009.db2.gz KQHAWJJLZPFENE-FQEVSTJZSA-N 0 0 410.437 3.580 40 30 biogenic,in-vitro HHEBRN N#Cc1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)c(-c4ccco4)ccc23)c1 ZINC000004237181 291258573 /nfs/dbraw/zinc/25/85/73/291258573.db2.gz QFJXMPYVTRGJGG-DLBZAZTESA-N 0 0 400.438 3.631 40 30 biogenic,in-vitro HHEBRN C=CCN(Cc1ccc(C(=O)NC(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224480644 518779025 /nfs/dbraw/zinc/77/90/25/518779025.db2.gz AJVDZDDZRDPEBO-UHFFFAOYSA-N 0 0 406.935 3.855 40 30 HHEBRN C=CCN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(Br)cc1 ZINC000224728011 518805330 /nfs/dbraw/zinc/80/53/30/518805330.db2.gz MXQDOOWREGXBPU-UHFFFAOYSA-N 0 0 412.305 3.848 40 30 HHEBRN C=CCNC(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@H]2CCCO2)C1 ZINC000072390540 518920506 /nfs/dbraw/zinc/92/05/06/518920506.db2.gz VPMNAKCDEPEXMU-HYBUGGRVSA-N 0 0 424.566 3.658 40 30 HHEBRN C=CCOc1ccc(NC(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)cc1 ZINC000022399267 519037734 /nfs/dbraw/zinc/03/77/34/519037734.db2.gz OKSVJHBYLKWJLZ-UHFFFAOYSA-N 0 0 402.516 3.780 40 30 HHEBRN C=CCn1c(Cc2ccccc2)nnc1[S@@](=O)CC(=O)N(c1ccccc1)C(C)C ZINC000035683102 519191696 /nfs/dbraw/zinc/19/16/96/519191696.db2.gz AKQBKQMKDIBEKC-SSEXGKCCSA-N 0 0 422.554 3.604 40 30 HHEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000101311936 519571570 /nfs/dbraw/zinc/57/15/70/519571570.db2.gz FAKYUZCNAHAFCN-IVHAYALXSA-N 0 0 421.371 3.641 40 30 HHEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000032635371 519572641 /nfs/dbraw/zinc/57/26/41/519572641.db2.gz JISGCGHHNWWYQG-QTTXMIHLSA-N 0 0 421.371 3.641 40 30 HHEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000032634674 519905037 /nfs/dbraw/zinc/90/50/37/519905037.db2.gz RVFQRXTUWNZVLS-MHXCMXBESA-N 0 0 421.371 3.785 40 30 HHEBRN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(C)n(C)c2C)C1=O ZINC000032109602 520531855 /nfs/dbraw/zinc/53/18/55/520531855.db2.gz JVPPDVXLNSJSFP-PDGQHHTCSA-N 0 0 424.522 3.812 40 30 HHEBRN CCOC(=O)[C@]1(CCC#N)CCCCC1N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000018210967 521354333 /nfs/dbraw/zinc/35/43/33/521354333.db2.gz NCODQPOCODSRBN-SAGAUJLNSA-N 0 0 403.395 3.698 40 30 HHEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000032635320 521481527 /nfs/dbraw/zinc/48/15/27/521481527.db2.gz JKXMCXTUKVBKKL-YZSZHRGGSA-N 0 0 418.943 3.517 40 30 HHEBRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc(Cl)c1Cl ZINC000034059804 522877718 /nfs/dbraw/zinc/87/77/18/522877718.db2.gz IVCOGJGSSDCCEZ-MRXNPFEDSA-N 0 0 409.269 3.858 40 30 HHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)s1 ZINC000012320064 523943640 /nfs/dbraw/zinc/94/36/40/523943640.db2.gz VMUJPIKXVDBYJJ-RWTORFTKSA-N 0 0 417.527 3.621 40 30 HHEBRN COc1cccc([C@@H]2c3c(N)nc(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1 ZINC000020673759 524135223 /nfs/dbraw/zinc/13/52/23/524135223.db2.gz SZSJQMMZWKGCAL-SFHVURJKSA-N 0 0 405.502 3.622 40 30 HHEBRN Cc1cccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1 ZINC000100921573 524159709 /nfs/dbraw/zinc/15/97/09/524159709.db2.gz VICCVQAWWAWAEG-YTCPRFGJSA-N 0 0 414.552 3.527 40 30 HHEBRN Cc1cccc(C)c1N1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000032505674 524264745 /nfs/dbraw/zinc/26/47/45/524264745.db2.gz MATBDGIZSOCEHJ-TZZKBKQISA-N 0 0 420.600 3.875 40 30 HHEBRN Cc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000032506835 524529890 /nfs/dbraw/zinc/52/98/90/524529890.db2.gz JEFQMZIPFGKPEU-ZEYQEJGOSA-N 0 0 406.573 3.567 40 30 HHEBRN COC1(OC)OC(c2ccccc2)=C(c2ccccc2)C(C#N)(C#N)C1(OC)OC ZINC000001585181 557274198 /nfs/dbraw/zinc/27/41/98/557274198.db2.gz OCFJZRLJNJZYQN-UHFFFAOYSA-N 0 0 406.438 3.554 40 30 HHEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cccc1OC ZINC000408527334 557289604 /nfs/dbraw/zinc/28/96/04/557289604.db2.gz DGOGKPBSQSWUCM-RERGGYADSA-N 0 0 405.472 3.638 40 30 HHEBRN NC(=O)COc1ccc(Cl)cc1/C=C1\SC(=Nc2ccc(Cl)cc2)NC1=O ZINC000408531248 557303451 /nfs/dbraw/zinc/30/34/51/557303451.db2.gz OZEHJRKGIXEJIX-NVNXTCNLSA-N 0 0 422.293 3.749 40 30 HHEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1 ZINC000408567621 557465603 /nfs/dbraw/zinc/46/56/03/557465603.db2.gz HAHVJMVEXYSVPJ-FQEVSTJZSA-N 0 0 424.482 3.706 40 30 HHEBRN COc1cc(/C=N/OCc2ccccc2C#N)cc(I)c1OC ZINC000408587837 557491373 /nfs/dbraw/zinc/49/13/73/557491373.db2.gz AHTMMMVXJACXGH-KEBDBYFISA-N 0 0 422.222 3.731 40 30 HHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000004189631 557526956 /nfs/dbraw/zinc/52/69/56/557526956.db2.gz FFCUXHPVMCBGKC-ZQBYOIRZSA-N 0 0 407.426 3.826 40 30 HHEBRN C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)c1 ZINC000408610348 557533020 /nfs/dbraw/zinc/53/30/20/557533020.db2.gz QHMYNPUWQJODKU-QGZVFWFLSA-N 0 0 402.516 3.661 40 30 HHEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2C)C1 ZINC000408614680 557539947 /nfs/dbraw/zinc/53/99/47/557539947.db2.gz GGAZHSQDJSSCGQ-OAHLLOKOSA-N 0 0 411.889 3.556 40 30 HHEBRN C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c1 ZINC000408617151 557543910 /nfs/dbraw/zinc/54/39/10/557543910.db2.gz HXUKGAJXOOITQR-CQSZACIVSA-N 0 0 408.907 3.698 40 30 HHEBRN CC(=O)N1c2cc(Br)ccc2[C@](C)(C2=CC(=O)c3ccccc3C2=O)C1=O ZINC000004963159 557617558 /nfs/dbraw/zinc/61/75/58/557617558.db2.gz XWNSLKIZHVOAIW-OAQYLSRUSA-N 0 0 424.250 3.606 40 30 HHEBRN Oc1ccc(Br)cc1/C=N/NC(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000005048244 557629712 /nfs/dbraw/zinc/62/97/12/557629712.db2.gz RXZXILJPDNVGLA-KEBDBYFISA-N 0 0 408.365 3.922 40 30 HHEBRN CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3OC)NC2=O)ccc1O ZINC000005551273 557660822 /nfs/dbraw/zinc/66/08/22/557660822.db2.gz VIQBQBVCLRDGBT-ZDLGFXPLSA-N 0 0 400.456 3.700 40 30 HHEBRN COc1cc([C@@H]2c3cc4c(cc3O[C@H](NN=C(C)C)[C@H]2C)OCO4)cc(OC)c1O ZINC000006004145 557683922 /nfs/dbraw/zinc/68/39/22/557683922.db2.gz YUBASNZYWLTYMW-MPEVJZSWSA-N 0 0 414.458 3.610 40 30 HHEBRN Nc1ccc(S(=O)(=O)c2ccc(/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1 ZINC000006269181 557696898 /nfs/dbraw/zinc/69/68/98/557696898.db2.gz GJXTZPGTHGPCLB-UHFFFAOYSA-N 0 0 411.870 3.828 40 30 HHEBRN CCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccc(C)c1 ZINC000408709143 557736324 /nfs/dbraw/zinc/73/63/24/557736324.db2.gz OXUYGMCTYDKJBD-UHFFFAOYSA-N 0 0 409.530 3.950 40 30 HHEBRN C#CCOc1ccc(C[C@H]2SC(=S)N(CCc3ccccc3)C2=O)cc1OC ZINC000008112810 557772680 /nfs/dbraw/zinc/77/26/80/557772680.db2.gz UVGJMOXNDMAHDD-HXUWFJFHSA-N 0 0 411.548 3.721 40 30 HHEBRN N#CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 ZINC000008126019 557772965 /nfs/dbraw/zinc/77/29/65/557772965.db2.gz RBFWSLUGODGVFD-UHFFFAOYSA-N 0 0 417.918 3.833 40 30 HHEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc2c(c1)OCO2 ZINC000408750968 557812325 /nfs/dbraw/zinc/81/23/25/557812325.db2.gz UQLZYILFPNSURC-RMORIDSASA-N 0 0 422.397 3.752 40 30 HHEBRN C#CCOc1ccc(Br)cc1/C=N/NCc1ccc(OC)c(OC)c1 ZINC000020195692 558345071 /nfs/dbraw/zinc/34/50/71/558345071.db2.gz FRFZSGKJLPXTDH-LPYMAVHISA-N 0 0 403.276 3.602 40 30 HHEBRN Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]2)o1 ZINC000020407291 558360533 /nfs/dbraw/zinc/36/05/33/558360533.db2.gz AEUKXQUFLBFWSR-ODCIPOBUSA-N 0 0 424.408 3.902 40 30 HHEBRN O=C(CSc1nnc(NN=Cc2ccc(Cl)cc2)[nH]1)OCc1ccccc1 ZINC000020522769 558383597 /nfs/dbraw/zinc/38/35/97/558383597.db2.gz QYEWKLNUFLYMOP-KEBDBYFISA-N 0 0 401.879 3.740 40 30 HHEBRN COc1ccc(Nc2nc3c(c(=O)[nH]2)C(=O)[C@H](C#N)[C@H](c2ccc(Cl)cc2)N3)cc1 ZINC000102330966 559149893 /nfs/dbraw/zinc/14/98/93/559149893.db2.gz FSKXIBGIJJMARP-WBVHZDCISA-N 0 0 421.844 3.665 40 30 HHEBRN COc1ccc(CCNC(=O)CSc2nc3c(C)cccc3cc2C#N)cc1OC ZINC000004849033 559169763 /nfs/dbraw/zinc/16/97/63/559169763.db2.gz KGRDYISNHCYWBY-UHFFFAOYSA-N 0 0 421.522 3.883 40 30 HHEBRN C=CCN(Cc1ccc(C(=O)NC(C)(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224475467 559239245 /nfs/dbraw/zinc/23/92/45/559239245.db2.gz INYGCLRYBFLPEG-UHFFFAOYSA-N 0 0 400.544 3.900 40 30 HHEBRN C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc(OCC)cc1 ZINC000224605929 559247970 /nfs/dbraw/zinc/24/79/70/559247970.db2.gz ASNCQLAVBCGRBK-UHFFFAOYSA-N 0 0 403.500 3.952 40 30 HHEBRN C=CCN(c1ccccc1C(=O)OCC)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224953535 559265020 /nfs/dbraw/zinc/26/50/20/559265020.db2.gz AEPKRIBTRHCUMJ-UHFFFAOYSA-N 0 0 409.891 3.907 40 30 HHEBRN C=CCN(c1ccc(I)cc1)S(=O)(=O)c1cccs1 ZINC000225126920 559270697 /nfs/dbraw/zinc/27/06/97/559270697.db2.gz GNWOEHSPONSGNB-UHFFFAOYSA-N 0 0 405.282 3.734 40 30 HHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1O ZINC000000815900 560554565 /nfs/dbraw/zinc/55/45/65/560554565.db2.gz SXLZUMBCHUOBQR-UOXRKKOCSA-N 0 0 408.454 3.632 40 30 HHEBRN CCCCNC(=S)N(C)/N=C/c1ccccc1OCc1ccc(C(=O)OC)cc1 ZINC000003338751 560593614 /nfs/dbraw/zinc/59/36/14/560593614.db2.gz ZQAYQQPWKDQGNX-BUVRLJJBSA-N 0 0 413.543 3.993 40 30 HHEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](C)C3)[C@@H]2c2ccc(O)cc2)n1 ZINC000004386908 560605562 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COC(=O)Cn1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)NC2=O)c2ccccc21 ZINC000013402808 558531707 /nfs/dbraw/zinc/53/17/07/558531707.db2.gz OEZXCAXLRIDXOV-ODLFYWEKSA-N 0 0 421.478 3.715 40 30 HHEBRN O=C1c2cccc3c(Br)ccc(c32)C(=O)N1/N=C\c1ccc(O)cc1O ZINC000016431499 558791497 /nfs/dbraw/zinc/79/14/97/558791497.db2.gz JBWZSTCYSBXUMP-NKVSQWTQSA-N 0 0 411.211 3.644 40 30 HHEBRN CC(C=C1NC(=S)N(C=C2C(=O)Oc3ccccc3C2=O)C1=O)=Cc1ccccc1 ZINC000016958354 558810427 /nfs/dbraw/zinc/81/04/27/558810427.db2.gz ODHKGBNZWOWHQJ-AQPIDUEMSA-N 0 0 416.458 3.788 40 30 HHEBRN CC(C)OP(=O)(OC(C)C)C(=NOC(=O)Nc1cccc(Cl)c1)C(N)=O ZINC000013756898 558864943 /nfs/dbraw/zinc/86/49/43/558864943.db2.gz HXPYSJJQVWEZHS-RGEXLXHISA-N 0 0 405.775 3.730 40 30 HHEBRN CO[C@H]1CC[C@H](C(=O)NC2(C#Cc3ccc(NC(=O)C4CC4)nc3)CCCCC2)CC1 ZINC000257322337 559012309 /nfs/dbraw/zinc/01/23/09/559012309.db2.gz WFOGFXTWEPFRHH-MEMLXQNLSA-N 0 0 423.557 3.806 40 30 HHEBRN N#CCCN(C(=O)CN1C(=O)/C(=C\c2cccs2)SC1=S)c1ccccc1 ZINC000004745432 559046423 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FKNNWIZOEWLYSE-YBFXNURJSA-N 0 0 405.819 3.821 40 30 HHEBRN CCC1N=NC(=S)N1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000057618261 568494169 /nfs/dbraw/zinc/49/41/69/568494169.db2.gz YTGKJIFAIGZOSQ-CAOOACKPSA-N 0 0 422.264 3.942 40 30 HHEBRN Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1Cl ZINC000220359934 568505135 /nfs/dbraw/zinc/50/51/35/568505135.db2.gz RGYJUEMOURDJAL-AWEZNQCLSA-N 0 0 405.907 3.508 40 30 HHEBRN Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]2ON1c1ccccc1 ZINC000101238466 568505582 /nfs/dbraw/zinc/50/55/82/568505582.db2.gz JIYBIUMRFZYGLJ-VABKMULXSA-N 0 0 409.445 3.918 40 30 HHEBRN COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1 ZINC000223982832 568565278 /nfs/dbraw/zinc/56/52/78/568565278.db2.gz DTZBMDXLCSHALT-UHFFFAOYSA-N 0 0 421.478 3.814 40 30 HHEBRN O=[N+]([O-])c1ccc(N=NCc2cc(Br)c(N3CCCC3)o2)c([N+](=O)[O-])c1 ZINC000059249284 568703437 /nfs/dbraw/zinc/70/34/37/568703437.db2.gz IQOGZNUIGKMYEZ-RQZCQDPDSA-N 0 0 424.211 3.905 40 30 HHEBRN 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/nfs/dbraw/zinc/65/89/98/560658998.db2.gz KACCPUIQPWJUAA-LDADJPATSA-N 0 0 412.467 3.529 40 30 HHEBRN COc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])c(OC)cc3OC)S2)cc1 ZINC000408967191 560659309 /nfs/dbraw/zinc/65/93/09/560659309.db2.gz TXPTWPYAQZBOGD-RQZCQDPDSA-N 0 0 415.427 3.512 40 30 HHEBRN C[C@@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=N/n1cnnc1 ZINC000408975771 560660290 /nfs/dbraw/zinc/66/02/90/560660290.db2.gz MZYWXYUTBDCIGT-XKHFHUKESA-N 0 0 411.510 3.826 40 30 HHEBRN COc1cc(C=NN2C(=S)N=NC2c2ccccc2)c(Br)cc1O ZINC000409058837 560670784 /nfs/dbraw/zinc/67/07/84/560670784.db2.gz LQGOLDUGLKPORB-GIJQJNRQSA-N 0 0 405.277 3.593 40 30 HHEBRN C#CCOc1ccc(Br)cc1/C=C1\NC(=S)N(C2CCCCC2)C1=O ZINC000409076228 560672988 /nfs/dbraw/zinc/67/29/88/560672988.db2.gz AAHBYDOZCGCRFW-VBKFSLOCSA-N 0 0 419.344 3.851 40 30 HHEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409119213 560679371 /nfs/dbraw/zinc/67/93/71/560679371.db2.gz SBQYUUYIOJEQJV-WSDLNYQXSA-N 0 0 423.385 3.932 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3.803 40 30 HHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccco1 ZINC000008022699 560753222 /nfs/dbraw/zinc/75/32/22/560753222.db2.gz KXLAVNCRXISKHI-SFHVURJKSA-N 0 0 414.414 3.581 40 30 HHEBRN COc1cc(/C=N/O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1 ZINC000008110817 560753639 /nfs/dbraw/zinc/75/36/39/560753639.db2.gz YRUVWHFLALAJQE-UFWORHAWSA-N 0 0 413.655 3.937 40 30 HHEBRN CCC/C(Cl)=N\O[C@@](NC(=O)Nc1cccc(F)c1)(C(=O)OC)C(F)(F)F ZINC000097956080 560756793 /nfs/dbraw/zinc/75/67/93/560756793.db2.gz ZZQPWGNQUKBVJW-BMYBCIMUSA-N 0 0 413.755 3.748 40 30 HHEBRN COc1ccc([C@@H]2c3c(N)nc(N)nc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010339123 560768329 /nfs/dbraw/zinc/76/83/29/560768329.db2.gz CCJVMTZCAWQBII-KXBFYZLASA-N 0 0 413.481 3.608 40 30 HHEBRN CC(C)OP(=O)(OC(C)C)C(=NOC(=O)Nc1ccc(Cl)cc1)C(N)=O ZINC000013756666 560827752 /nfs/dbraw/zinc/82/77/52/560827752.db2.gz BKUGZTTXHVAMHL-RGEXLXHISA-N 0 0 405.775 3.730 40 30 HHEBRN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)o1 ZINC000014152629 560839040 /nfs/dbraw/zinc/83/90/40/560839040.db2.gz DPJHDULUPJCIPI-UHFFFAOYSA-N 0 0 400.847 3.904 40 30 HHEBRN C#CCOc1ccc(Br)cc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000014408787 560845623 /nfs/dbraw/zinc/84/56/23/560845623.db2.gz HOJFXQLTWKKRRI-VCHYOVAHSA-N 0 0 419.191 3.724 40 30 HHEBRN COc1ccc2[nH]cc(CCNC(=NC(=O)C(C)(C)C)Nc3nc(C)cc(C)n3)c2c1 ZINC000018063577 560871074 /nfs/dbraw/zinc/87/10/74/560871074.db2.gz DDSNFJLDBJSINS-UHFFFAOYSA-N 0 0 422.533 3.756 40 30 HHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000004188785 560893715 /nfs/dbraw/zinc/89/37/15/560893715.db2.gz STQPJPZIRQQOBU-GCKAQTDUSA-N 0 0 407.426 3.826 40 30 HHEBRN CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000220714248 568508614 /nfs/dbraw/zinc/50/86/14/568508614.db2.gz RCZIXCOJIUODOH-GOSISDBHSA-N 0 0 419.934 3.898 40 30 HHEBRN N#CCc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000226079102 568693132 /nfs/dbraw/zinc/69/31/32/568693132.db2.gz UEUPUJOXVALNPN-UHFFFAOYSA-N 0 0 411.527 3.715 40 30 HHEBRN COc1c(/C=N/c2ccc(OCC(=O)N3CCOCC3)cc2)ccc2ccccc21 ZINC000059461515 568704555 /nfs/dbraw/zinc/70/45/55/568704555.db2.gz NKALNMHQARUEPL-PCLIKHOPSA-N 0 0 404.466 3.837 40 30 HHEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSCCO ZINC000095680371 568719969 /nfs/dbraw/zinc/71/99/69/568719969.db2.gz WKAQQKOGFMXBAK-JZTHCNPZSA-N 0 0 406.588 3.544 40 30 HHEBRN COc1ccc(C(=O)Nc2sc(C(=O)N3CCCCC3)c(C)c2C#N)cc1OC ZINC000000872057 568726250 /nfs/dbraw/zinc/72/62/50/568726250.db2.gz KGKSJNYCRODDBS-UHFFFAOYSA-N 0 0 413.499 3.824 40 30 HHEBRN COc1ccc(Br)c2c1C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 ZINC000245239259 568736041 /nfs/dbraw/zinc/73/60/41/568736041.db2.gz GXFPRJVMWOCVFA-UHFFFAOYSA-N 0 0 407.180 3.646 40 30 HHEBRN N=C(NN=Cc1ccc(Br)cc1)NN=Cc1ccc(Br)cc1 ZINC000002870027 568813798 /nfs/dbraw/zinc/81/37/98/568813798.db2.gz GGHXKKZQNZZKCW-LQGKIZFRSA-N 0 0 423.112 3.694 40 30 HHEBRN COC[C@@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218225330 568836754 /nfs/dbraw/zinc/83/67/54/568836754.db2.gz AKNYKZKIJMYCMC-FHWLQOOXSA-N 0 0 420.328 3.854 40 30 HHEBRN C#CCN[C@@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3ccncc3)nn21 ZINC000072396316 568920193 /nfs/dbraw/zinc/92/01/93/568920193.db2.gz YANBIXIKRVVXQC-FQEVSTJZSA-N 0 0 414.469 3.776 40 30 HHEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2cc[nH]n2)C1 ZINC000072390541 568920234 /nfs/dbraw/zinc/92/02/34/568920234.db2.gz VIFZSNSVGRRMPL-QHCPKHFHSA-N 0 0 420.538 3.515 40 30 HHEBRN Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(Cl)cc2)c(C)c1[N+](=O)[O-] ZINC000002733242 568931754 /nfs/dbraw/zinc/93/17/54/568931754.db2.gz KKGRMHLZGYEABR-QGMBQPNBSA-N 0 0 405.871 3.593 40 30 HHEBRN CSc1nnc(C(F)F)n1N=Cc1c[nH]nc1-c1ccc(Br)cc1 ZINC000008782511 568938654 /nfs/dbraw/zinc/93/86/54/568938654.db2.gz KSDHABUZNOEWDN-FBCYGCLPSA-N 0 0 413.251 3.972 40 30 HHEBRN C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1 ZINC000065749673 568939927 /nfs/dbraw/zinc/93/99/27/568939927.db2.gz FRSMLNWMRCGCEM-GOSISDBHSA-N 0 0 414.527 3.599 40 30 HHEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000014091834 569001809 /nfs/dbraw/zinc/00/18/09/569001809.db2.gz BQSMAKGQJVKBOX-UHFFFAOYSA-N 0 0 424.526 3.803 40 30 HHEBRN C=CCN1CCN(C(=O)C2CCC2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015605 569017680 /nfs/dbraw/zinc/01/76/80/569017680.db2.gz FOISZYDIPKZDJV-QFIPXVFZSA-N 0 0 403.526 3.564 40 30 HHEBRN CCc1nc(SCC(=O)Nc2ccccc2C(=O)OC)c(C#N)c2c1CCCC2 ZINC000016161194 569029552 /nfs/dbraw/zinc/02/95/52/569029552.db2.gz UMCNINXNYKVLOX-UHFFFAOYSA-N 0 0 409.511 3.912 40 30 HHEBRN Cc1cc(C)c2cc(C#N)c(NCCCNS(=O)(=O)c3cccc(F)c3)nc2c1 ZINC000035311709 569030819 /nfs/dbraw/zinc/03/08/19/569030819.db2.gz CTCDTZUQDFZGLQ-UHFFFAOYSA-N 0 0 412.490 3.643 40 30 HHEBRN CCc1ccc(C(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1 ZINC000035311348 569030832 /nfs/dbraw/zinc/03/08/32/569030832.db2.gz IPUZEBAWGSTPGM-UHFFFAOYSA-N 0 0 402.454 3.630 40 30 HHEBRN C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)c1 ZINC000219999839 569039554 /nfs/dbraw/zinc/03/95/54/569039554.db2.gz ITYVWIMIKCPYDU-UHFFFAOYSA-N 0 0 414.527 3.924 40 30 HHEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000006455760 569332558 /nfs/dbraw/zinc/33/25/58/569332558.db2.gz GELMCNLCBXNGOX-QFBILLFUSA-N 0 0 414.575 3.851 40 30 HHEBRN COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1O ZINC000010118728 569342949 /nfs/dbraw/zinc/34/29/49/569342949.db2.gz NSCKLIZVQHZZCE-DJKKODMXSA-N 0 0 416.646 3.783 40 30 HHEBRN C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O ZINC000107845653 569353069 /nfs/dbraw/zinc/35/30/69/569353069.db2.gz UGKGFWGSEQECKC-XSFVSMFZSA-N 0 0 420.490 3.511 40 30 HHEBRN C[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)sc2C1 ZINC000408627147 569385984 /nfs/dbraw/zinc/38/59/84/569385984.db2.gz KTRXELJIXPVGOA-SNVBAGLBSA-N 0 0 400.485 3.780 40 30 HHEBRN CCOc1ccc(C(=O)NC(=S)Nc2sc(C)c(C)c2C#N)cc1[N+](=O)[O-] ZINC000408623975 569386147 /nfs/dbraw/zinc/38/61/47/569386147.db2.gz ABKINJMCNONCDG-UHFFFAOYSA-N 0 0 404.473 3.670 40 30 HHEBRN CCOC(=O)COc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O ZINC000409172693 569386671 /nfs/dbraw/zinc/38/66/71/569386671.db2.gz GFHHNCNUVSNXPE-YBFXNURJSA-N 0 0 422.462 3.737 40 30 HHEBRN COC(=O)CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)SC1=S ZINC000409217853 569386901 /nfs/dbraw/zinc/38/69/01/569386901.db2.gz XPHTYJQGUYNJJO-ZDLGFXPLSA-N 0 0 424.503 3.511 40 30 HHEBRN C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc32)ccc1C ZINC000077302892 569391401 /nfs/dbraw/zinc/39/14/01/569391401.db2.gz PENVNSXCNXIPIF-UHFFFAOYSA-N 0 0 407.470 3.714 40 30 in-vitro HHEBRN CCCCn1cc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)n1 ZINC000585293421 571307318 /nfs/dbraw/zinc/30/73/18/571307318.db2.gz HDZMUERVHXXMFX-QFIPXVFZSA-N 0 0 416.533 4.129 40 30 HHEBRN Cn1nc(C(F)(F)F)c(C(=O)ONC(=N)c2ccc(C(F)(F)F)cc2)c1Cl ZINC000004285071 960570776 /nfs/dbraw/zinc/57/07/76/960570776.db2.gz JBPZTNGNBOXGPA-UHFFFAOYSA-N 0 0 414.693 3.588 40 30 HHEBRN C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(CC)cc2)S(C)(=O)=O)c1 ZINC000220279206 970097846 /nfs/dbraw/zinc/09/78/46/970097846.db2.gz TYWHGOOUWGBZQW-MRXNPFEDSA-N 0 0 402.516 3.607 40 30 HHEBRN Brc1cccc(Nc2nc3nonc3[nH]c2=NN=Cc2ccco2)c1 ZINC000035113080 518221839 /nfs/dbraw/zinc/22/18/39/518221839.db2.gz FMALHTROFLWZKM-IUXPMGMMSA-N 0 0 400.196 3.558 40 30 HHEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000032634303 518551082 /nfs/dbraw/zinc/55/10/82/518551082.db2.gz APJIVGXKTXMEBR-YEHARPAWSA-N 0 0 421.371 3.641 40 30 HHEBRN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 ZINC000022257298 518796693 /nfs/dbraw/zinc/79/66/93/518796693.db2.gz WNOBQHQAGSSGRG-UHFFFAOYSA-N 0 0 422.441 3.855 40 30 HHEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)Sc1ccc(OC)c(OC)c1 ZINC000030860379 518940083 /nfs/dbraw/zinc/94/00/83/518940083.db2.gz QUECWBGTIFFGIR-CQSZACIVSA-N 0 0 400.500 3.739 40 30 HHEBRN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cnn(CC)c1 ZINC000036631378 519226379 /nfs/dbraw/zinc/22/63/79/519226379.db2.gz MCLSTEQRRHTTQS-UHFFFAOYSA-N 0 0 402.911 3.732 40 30 HHEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000032639223 519905521 /nfs/dbraw/zinc/90/55/21/519905521.db2.gz KYTIBENJGPIFIK-DBOZTHHTSA-N 0 0 421.371 3.785 40 30 HHEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 ZINC000020561164 520209103 /nfs/dbraw/zinc/20/91/03/520209103.db2.gz CNGYIJUOEZJSSY-ADLFWFRXSA-N 0 0 411.498 3.561 40 30 HHEBRN CC1=C(C(=O)OCCC#N)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O ZINC000033724819 520821027 /nfs/dbraw/zinc/82/10/27/520821027.db2.gz LTDVJCMNTGTZJD-LJQANCHMSA-N 0 0 415.405 3.620 40 30 HHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1 ZINC000033655176 522239221 /nfs/dbraw/zinc/23/92/21/522239221.db2.gz AVIXOVHIYMFHQP-ZFGJNDKCSA-N 0 0 417.527 3.703 40 30 HHEBRN COc1cc2c(cc1OC)N(C1CSC1)C(=O)C2=NNc1ccc(Cl)cc1 ZINC000223734726 523033968 /nfs/dbraw/zinc/03/39/68/523033968.db2.gz KKUMLKFUFMZZQZ-PYCFMQQDSA-N 0 0 403.891 3.635 40 30 HHEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000036638747 523822434 /nfs/dbraw/zinc/82/24/34/523822434.db2.gz XREOIAYARHWCGU-DOWBCWJZSA-N 0 0 421.371 3.641 40 30 HHEBRN Cc1cccc(/N=C2\S[C@@H](C)CN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1 ZINC000021760379 524155130 /nfs/dbraw/zinc/15/51/30/524155130.db2.gz CPYAAWBVUNFUHU-JFVDAPMUSA-N 0 0 408.527 3.756 40 30 HHEBRN Cc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000032506065 524529524 /nfs/dbraw/zinc/52/95/24/524529524.db2.gz HRPZLYZGHCQYJS-DBWZVEGISA-N 0 0 420.600 3.875 40 30 HHEBRN Cc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1C ZINC000032506062 524530000 /nfs/dbraw/zinc/53/00/00/524530000.db2.gz HRPZLYZGHCQYJS-DQBSXFRDSA-N 0 0 420.600 3.875 40 30 HHEBRN Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F ZINC000101314652 524917111 /nfs/dbraw/zinc/91/71/11/524917111.db2.gz JILXOJIDTLVANI-QNWGQDPCSA-N 0 0 424.563 3.706 40 30 HHEBRN Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4cccc(C#N)c4)ccc32)cc1 ZINC000225846072 525552876 /nfs/dbraw/zinc/55/28/76/525552876.db2.gz ZGRWGOSZCZRNDL-UHFFFAOYSA-N 0 0 417.490 3.870 40 30 HHEBRN C[C@H](O)CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccccc1 ZINC000018101580 525749540 /nfs/dbraw/zinc/74/95/40/525749540.db2.gz DGUCWWLRYYQDKY-WMVYLYJVSA-N 0 0 417.918 3.681 40 30 HHEBRN CC(=O)C(=Cn1c2cc([N+](=O)[O-])ccc2[nH]c1=S)C(=O)Nc1ccc(Cl)cc1 ZINC000001637579 557277995 /nfs/dbraw/zinc/27/79/95/557277995.db2.gz RLXAGWFLYFSOQD-NTEUORMPSA-N 0 0 416.846 3.955 40 30 HHEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCC(C)CC2)C1=O ZINC000408529705 557295815 /nfs/dbraw/zinc/29/58/15/557295815.db2.gz JAUIJTVYMOYLOH-AQTBWJFISA-N 0 0 400.500 3.546 40 30 HHEBRN CC(C)COc1ccccc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000408600102 557510368 /nfs/dbraw/zinc/51/03/68/557510368.db2.gz UNDMRKKFLMZQTM-HZHRSRAPSA-N 0 0 409.538 3.553 40 30 HHEBRN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccnnc1 ZINC000004359298 557546276 /nfs/dbraw/zinc/54/62/76/557546276.db2.gz DGDZSTIJJLMSAF-DNVJHFABSA-N 0 0 403.445 3.761 40 30 HHEBRN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@@H]1c1ccnnc1 ZINC000004359291 557546322 /nfs/dbraw/zinc/54/63/22/557546322.db2.gz DGDZSTIJJLMSAF-VJBWXMMDSA-N 0 0 403.445 3.761 40 30 HHEBRN C=CCOc1ccc(NC(=O)[C@H](C)N2c3cccc4cccc(c34)S2(=O)=O)cc1 ZINC000408621542 557546986 /nfs/dbraw/zinc/54/69/86/557546986.db2.gz SODVGAOIJCIWNV-HNNXBMFYSA-N 0 0 408.479 3.941 40 30 HHEBRN Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H](C3=O)[C@H]3C=C[C@@H]4CC3)o2)cc1[N+](=O)[O-] ZINC000005019154 557626535 /nfs/dbraw/zinc/62/65/35/557626535.db2.gz CELONTQVWDTBAW-DLBIPZBISA-N 0 0 405.410 3.694 40 30 HHEBRN Cc1nc(N=NCc2ccc(N(C)C)cc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-] ZINC000005330501 557645045 /nfs/dbraw/zinc/64/50/45/557645045.db2.gz NVKJFXWPFJRUHD-HYARGMPZSA-N 0 0 405.462 3.973 40 30 HHEBRN COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000006621549 557710725 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40 30 HHEBRN CN(CC(=O)Nc1nc2ccc(F)cc2s1)Cc1ccccc1N1CCOCC1 ZINC000019715494 558976592 /nfs/dbraw/zinc/97/65/92/558976592.db2.gz ZJJXNOJIIOBOFR-UHFFFAOYSA-N 0 0 414.506 3.992 40 30 HHEBRN N#CCN1CCC[C@H]1c1cccc(Nc2nc(C(=O)NCc3ccccc3)cs2)n1 ZINC000585294918 559137839 /nfs/dbraw/zinc/13/78/39/559137839.db2.gz VYVDCXFHLGKNKT-IBGZPJMESA-N 0 0 418.526 3.872 40 30 HHEBRN C=CCN1CCN(C(=O)c2ccccc2)[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000072351706 559185704 /nfs/dbraw/zinc/18/57/04/559185704.db2.gz SFRGRZWMAYESSF-DEOSSOPVSA-N 0 0 411.505 3.830 40 30 HHEBRN C=CCN(c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)S(C)(=O)=O ZINC000224868587 559260619 /nfs/dbraw/zinc/26/06/19/559260619.db2.gz PDOJKCVCXRRYON-UHFFFAOYSA-N 0 0 414.405 3.790 40 30 HHEBRN C=CCN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224968290 559265334 /nfs/dbraw/zinc/26/53/34/559265334.db2.gz OOLFZBJGCBTKKR-UHFFFAOYSA-N 0 0 409.891 3.907 40 30 HHEBRN C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc(OC)c(F)c1 ZINC000225117292 559270353 /nfs/dbraw/zinc/27/03/53/559270353.db2.gz WWNCDIXXZJZXKF-UHFFFAOYSA-N 0 0 407.463 3.701 40 30 HHEBRN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)c(OC)c1OC ZINC000001473725 560558083 /nfs/dbraw/zinc/55/80/83/560558083.db2.gz UFZAGZFJXFHTAW-JMIUGGIZSA-N 0 0 404.879 3.795 40 30 HHEBRN C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 ZINC000001354940 560577283 /nfs/dbraw/zinc/57/72/83/560577283.db2.gz CJAMOQTZPOWPQT-CQSZACIVSA-N 0 0 417.490 3.948 40 30 HHEBRN C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 ZINC000001354935 560577317 /nfs/dbraw/zinc/57/73/17/560577317.db2.gz CJAMOQTZPOWPQT-AWEZNQCLSA-N 0 0 417.490 3.948 40 30 HHEBRN C#CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc1OCC ZINC000004503806 560607067 /nfs/dbraw/zinc/60/70/67/560607067.db2.gz ZBIUKJFJBWRJRD-JOCHJYFZSA-N 0 0 419.481 3.672 40 30 HHEBRN COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1 ZINC000004802894 560608956 /nfs/dbraw/zinc/60/89/56/560608956.db2.gz XTUGYEKURNUINY-FPTDNZKUSA-N 0 0 403.482 3.943 40 30 HHEBRN COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1 ZINC000005433001 560626259 /nfs/dbraw/zinc/62/62/59/560626259.db2.gz XTUGYEKURNUINY-JLCFBVMHSA-N 0 0 403.482 3.943 40 30 HHEBRN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000005446216 560626455 /nfs/dbraw/zinc/62/64/55/560626455.db2.gz KORYADLPPJZJIB-TZIWHRDSSA-N 0 0 407.466 3.761 40 30 HHEBRN C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)ccc1OCC(=O)OCC ZINC000408852502 560646872 /nfs/dbraw/zinc/64/68/72/560646872.db2.gz GPUFDHNDJMNTNA-WJACMBERSA-N 0 0 402.516 3.669 40 30 HHEBRN CC(C)(C)[C@]1(O)C=C(C(F)(F)C(F)(F)C(F)(F)F)NN1C(=O)c1ccncc1 ZINC000408928139 560655069 /nfs/dbraw/zinc/65/50/69/560655069.db2.gz ZXDGEPYFRRPRSW-CYBMUJFWSA-N 0 0 415.309 3.851 40 30 HHEBRN C=CCOc1cc(Br)c(/C=C2/S/C(=N/C)N(C)C2=O)cc1OCC ZINC000408929926 560655425 /nfs/dbraw/zinc/65/54/25/560655425.db2.gz PSJRGKZFSURDMJ-NGCQHBKASA-N 0 0 411.321 3.945 40 30 HHEBRN CCOc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000408940019 560656215 /nfs/dbraw/zinc/65/62/15/560656215.db2.gz NKCVMDNKTDBKJF-VCHYOVAHSA-N 0 0 414.277 3.732 40 30 HHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccccc2OC)C1=O ZINC000409051510 560670136 /nfs/dbraw/zinc/67/01/36/560670136.db2.gz AREKEPKDIAATIW-AQTBWJFISA-N 0 0 423.490 3.865 40 30 HHEBRN N#CCOc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000409071093 560673261 /nfs/dbraw/zinc/67/32/61/560673261.db2.gz OKLOULVSZLXQGT-RGVLZGJSSA-N 0 0 414.288 3.781 40 30 HHEBRN O=C(COc1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1)Nc1ccc(F)cc1 ZINC000409097733 560676025 /nfs/dbraw/zinc/67/60/25/560676025.db2.gz JFRMZDQOGUUELI-FSJBWODESA-N 0 0 409.377 3.592 40 30 HHEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O ZINC000409125791 560681007 /nfs/dbraw/zinc/68/10/07/560681007.db2.gz ABZKSEKRJPCMFS-LDADJPATSA-N 0 0 423.425 3.651 40 30 HHEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccc(F)cc1 ZINC000409128839 560681452 /nfs/dbraw/zinc/68/14/52/560681452.db2.gz SOEJIZKTFHSISW-HXUWFJFHSA-N 0 0 423.440 3.869 40 30 HHEBRN O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1)C1c3ccccc3C2c2ccccc21 ZINC000409140139 560683291 /nfs/dbraw/zinc/68/32/91/560683291.db2.gz DXRWLCATDPKFOP-OHHAYCLSSA-N 0 0 423.428 3.821 40 30 HHEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3ccccc23)C1=O ZINC000409146501 560684781 /nfs/dbraw/zinc/68/47/81/560684781.db2.gz UKWRHPOADJKOSO-SMEDBKPVSA-N 0 0 421.522 3.712 40 30 HHEBRN C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2ccccc2)c1 ZINC000409183406 560688826 /nfs/dbraw/zinc/68/88/26/560688826.db2.gz CAEZCLKLMALQNH-JJIBRWJFSA-N 0 0 407.495 3.950 40 30 HHEBRN O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)NCc1ccccc1 ZINC000409184774 560688936 /nfs/dbraw/zinc/68/89/36/560688936.db2.gz NJZRJKSMOLHUOD-PCLIKHOPSA-N 0 0 418.522 3.702 40 30 HHEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OCCCC)C2=O)cc(OC)c1O ZINC000409200016 560692446 /nfs/dbraw/zinc/69/24/46/560692446.db2.gz GTCHAAZWUWNJEY-WJDWOHSUSA-N 0 0 405.472 3.509 40 30 HHEBRN COc1cc(N2CCOCC2)ccc1C=[NH+][N-]c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409230859 560700345 /nfs/dbraw/zinc/70/03/45/560700345.db2.gz GPVUMQXKYHUKKE-FMCGGJTJSA-N 0 0 424.379 3.905 40 30 HHEBRN C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br ZINC000409243741 560702875 /nfs/dbraw/zinc/70/28/75/560702875.db2.gz ZZCBPKYOIXEAKZ-SFQUDFHCSA-N 0 0 411.255 3.554 40 30 HHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O ZINC000409305849 560708945 /nfs/dbraw/zinc/70/89/45/560708945.db2.gz XOKBORXYMOXFFG-UHFFFAOYSA-N 0 0 416.275 3.708 40 30 HHEBRN C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1O[C@@H](C)CC ZINC000409344809 560712224 /nfs/dbraw/zinc/71/22/24/560712224.db2.gz JMEYVPIUVZFJMK-HNNXBMFYSA-N 0 0 407.470 3.899 40 30 HHEBRN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(F)cc1 ZINC000409345262 560714652 /nfs/dbraw/zinc/71/46/52/560714652.db2.gz KWHYHLZVICMYPQ-UHFFFAOYSA-N 0 0 400.454 3.965 40 30 HHEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccccc2OC(F)F)nc1 ZINC000006408225 560769602 /nfs/dbraw/zinc/76/96/02/560769602.db2.gz SHWPKFJFZXOXHD-LPYMAVHISA-N 0 0 412.462 3.550 40 30 HHEBRN CN(C)NC(=S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 ZINC000013468910 560810899 /nfs/dbraw/zinc/81/08/99/560810899.db2.gz KTXLCHZJPPJTHK-UHFFFAOYSA-N 0 0 401.499 3.928 40 30 HHEBRN CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000013941034 560830666 /nfs/dbraw/zinc/83/06/66/560830666.db2.gz OZVVQJGKEYEVAB-WBCKRXDOSA-N 0 0 412.467 3.811 40 30 HHEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1OC ZINC000014091832 560838000 /nfs/dbraw/zinc/83/80/00/560838000.db2.gz LOGWLXNVTKMPOC-UHFFFAOYSA-N 0 0 424.526 3.803 40 30 HHEBRN O=[N+]([O-])c1ccc(N=NCc2ccccc2I)c([N+](=O)[O-])c1 ZINC000014408819 560845638 /nfs/dbraw/zinc/84/56/38/560845638.db2.gz RCSHRVDBWWTIID-OVCLIPMQSA-N 0 0 412.143 3.554 40 30 HHEBRN CC[C@H](C)C(=O)N=C(NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1 ZINC000014729800 560849167 /nfs/dbraw/zinc/84/91/67/560849167.db2.gz PPHOPISPXVBLJN-AWEZNQCLSA-N 0 0 422.533 3.756 40 30 HHEBRN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1 ZINC000137582729 560853834 /nfs/dbraw/zinc/85/38/34/560853834.db2.gz AVIXOVHIYMFHQP-PUVSGCPBSA-N 0 0 417.527 3.703 40 30 HHEBRN COc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)ccc1O ZINC000018323519 560871574 /nfs/dbraw/zinc/87/15/74/560871574.db2.gz ZMDHFZJVRUKAKR-QAPVCMJZSA-N 0 0 424.456 3.627 40 30 HHEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@H]2C[C@H]2C)C1 ZINC000019463050 560873312 /nfs/dbraw/zinc/87/33/12/560873312.db2.gz VZAXKGDXYWUBRC-BLFHIAQRSA-N 0 0 417.553 3.858 40 30 HHEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2C[C@@H]2C)C1 ZINC000019463081 560873316 /nfs/dbraw/zinc/87/33/16/560873316.db2.gz NUBMJSGJKIHWGQ-CNPGNWEMSA-N 0 0 417.553 3.858 40 30 HHEBRN COc1cc2c(cc1OC)N(C1CSC1)C(=O)C2=NNc1ccc(Cl)cc1C ZINC000223734981 568557672 /nfs/dbraw/zinc/55/76/72/568557672.db2.gz WZDYZKGRDNXZDB-NMWGTECJSA-N 0 0 417.918 3.944 40 30 HHEBRN O=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)c1ccc([N+](=O)[O-])cc1 ZINC000059387012 568705542 /nfs/dbraw/zinc/70/55/42/568705542.db2.gz SRCCJAGXXONHEL-UHFFFAOYSA-N 0 0 418.250 3.988 40 30 HHEBRN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1 ZINC000222673637 568767644 /nfs/dbraw/zinc/76/76/44/568767644.db2.gz VDWCUIVEEYVWIO-UHFFFAOYSA-N 0 0 421.478 3.685 40 30 HHEBRN CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@H]4CC3)o2)c1 ZINC000015220904 568819287 /nfs/dbraw/zinc/81/92/87/568819287.db2.gz GTEDFCAJNSRIDG-QTUXVDGTSA-N 0 0 418.449 3.654 40 30 HHEBRN COC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218213453 568836454 /nfs/dbraw/zinc/83/64/54/568836454.db2.gz OAHMHSUIDGBJIW-FGTMMUONSA-N 0 0 406.301 3.545 40 30 HHEBRN N#C[C@]1(C=O)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218235227 568836782 /nfs/dbraw/zinc/83/67/82/568836782.db2.gz MRDFWYMRTIBDEI-BBWFWOEESA-N 0 0 424.703 3.751 40 30 HHEBRN C#CCN[C@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3ccncc3)nn21 ZINC000072396317 568920105 /nfs/dbraw/zinc/92/01/05/568920105.db2.gz YANBIXIKRVVXQC-HXUWFJFHSA-N 0 0 414.469 3.776 40 30 HHEBRN C=CCN1CCN(C(=O)C2CCCC2)[C@@H](Cc2ccccc2-c2ccncc2)C1=O ZINC000072351352 568920252 /nfs/dbraw/zinc/92/02/52/568920252.db2.gz QNAYJSRTTAFEIU-QHCPKHFHSA-N 0 0 403.526 3.707 40 30 HHEBRN C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)C(C)C)CCO1 ZINC000072389270 568920404 /nfs/dbraw/zinc/92/04/04/568920404.db2.gz ZNEOMASDTCKAJV-QHCPKHFHSA-N 0 0 412.555 3.513 40 30 HHEBRN CCN(CC)c1ccc(/C=N/c2sc3c(c2C(=O)OC)CCN(C)C3)c(O)c1 ZINC000002737013 568931772 /nfs/dbraw/zinc/93/17/72/568931772.db2.gz VAACEVWXQCEBER-WSDLNYQXSA-N 0 0 401.532 3.825 40 30 HHEBRN C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)cc1 ZINC000013715826 569000616 /nfs/dbraw/zinc/00/06/16/569000616.db2.gz GBWWZSJHNSYHQY-LJQANCHMSA-N 0 0 406.479 3.574 40 30 HHEBRN C/C(=N\OCC(=O)OCC(=O)c1ccc2ccccc2c1)c1ccc2c(c1)OCO2 ZINC000007979591 569013474 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COC(=O)c1cccc(CSc2nc(N)c(C#N)c(COc3ccccc3C)n2)c1 ZINC000223683888 569031115 /nfs/dbraw/zinc/03/11/15/569031115.db2.gz JWSQHDZQLSECNR-UHFFFAOYSA-N 0 0 420.494 3.897 40 30 HHEBRN C=CCOc1ccc(NC(=O)COc2ccc(I)cc2)cc1 ZINC000219832702 569039474 /nfs/dbraw/zinc/03/94/74/569039474.db2.gz KMQKCKXPJPBYBW-UHFFFAOYSA-N 0 0 409.223 3.874 40 30 HHEBRN C=CCN1CCN(C(=O)C[C@H]2C=CCC2)[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000257342748 569059160 /nfs/dbraw/zinc/05/91/60/569059160.db2.gz ZPZSLRKGXRVAGK-GBXCKJPGSA-N 0 0 415.537 3.873 40 30 HHEBRN COc1cccc(/C=C/c2nc(C#N)c(N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)o2)c1 ZINC000138144660 569066576 /nfs/dbraw/zinc/06/65/76/569066576.db2.gz JIOPSZRRPNIZIQ-CWDJHMJFSA-N 0 0 414.465 3.511 40 30 HHEBRN CCCOc1ccc(-c2nc(C#N)c(N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)o2)cc1 ZINC000138156010 569066738 /nfs/dbraw/zinc/06/67/38/569066738.db2.gz LUVMCJDJFSFWDG-FUHWJXTLSA-N 0 0 416.481 3.787 40 30 HHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)s1 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CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)N1CCCC1 ZINC000408575589 557479106 /nfs/dbraw/zinc/47/91/06/557479106.db2.gz NCTWOSANHBPZMY-UHFFFAOYSA-N 0 0 405.450 3.549 40 30 HHEBRN OCCCN1Cc2cc3cc4c(cc3nc2S/C1=N\Cc1ccccc1)OCO4 ZINC000004858498 557607366 /nfs/dbraw/zinc/60/73/66/557607366.db2.gz WMQKVHONNPOYPX-FCQUAONHSA-N 0 0 407.495 3.810 40 30 HHEBRN CCOC(=O)Cn1c2ccc(Cl)cc2s/c1=N/N=C(/C)c1ccc([N+](=O)[O-])o1 ZINC000005487539 557657021 /nfs/dbraw/zinc/65/70/21/557657021.db2.gz ULRZNFFEHNKEAX-ZGCAKBTCSA-N 0 0 422.850 3.745 40 30 HHEBRN COCCC[C@@]12C=C(OC)C(=O)C=C1O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C ZINC000005664164 557667213 /nfs/dbraw/zinc/66/72/13/557667213.db2.gz MGRROSGQJHVTOU-RUGFAHKUSA-N 0 0 418.486 3.830 40 30 HHEBRN O/N=C1C(=C/c2ccc3c(c2)OCO3)/CCC[C@@H]/1[C@H](NO)c1ccc2c(c1)OCO2 ZINC000005891882 557679445 /nfs/dbraw/zinc/67/94/45/557679445.db2.gz QKIJRORHADNFJM-DTTDZDEOSA-N 0 0 410.426 3.878 40 30 HHEBRN O=S(=O)(c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1)N1CCc2ccccc2C1 ZINC000035301727 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3.632 40 30 HHEBRN Cc1cc2cc(C#N)c(NCCCNS(=O)(=O)c3ccc(F)cc3)nc2cc1C ZINC000035315812 569030958 /nfs/dbraw/zinc/03/09/58/569030958.db2.gz UQJALIKDHNBFJG-UHFFFAOYSA-N 0 0 412.490 3.643 40 30 HHEBRN COC(=O)c1cccc(CSc2nc(N)c(C#N)c(COc3ccc(C)cc3)n2)c1 ZINC000223687889 569031111 /nfs/dbraw/zinc/03/11/11/569031111.db2.gz LBQXQUKWFJFSGI-UHFFFAOYSA-N 0 0 420.494 3.897 40 30 HHEBRN CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(C)cc2C)c(C#N)c1C ZINC000001838529 569056309 /nfs/dbraw/zinc/05/63/09/569056309.db2.gz GFWQGJVHHNSHNR-UHFFFAOYSA-N 0 0 401.513 3.849 40 30 HHEBRN CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(C)c2OC)c(C#N)c1C ZINC000016682991 569070231 /nfs/dbraw/zinc/07/02/31/569070231.db2.gz UOMUZSXUUCRRAI-UHFFFAOYSA-N 0 0 417.512 3.549 40 30 HHEBRN CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc(F)cc1 ZINC000254353941 569318530 /nfs/dbraw/zinc/31/85/30/569318530.db2.gz YUVUYAVDIRKKTO-RPAYCJQNSA-N 0 0 401.463 3.879 40 30 HHEBRN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1F ZINC000006158527 569329596 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CCOc1c(OC)cc(C#N)cc1C(=O)Nc1cccc(I)c1 ZINC000408580162 569385940 /nfs/dbraw/zinc/38/59/40/569385940.db2.gz ASVXQRMBFLUWEU-UHFFFAOYSA-N 0 0 422.222 3.822 40 30 HHEBRN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O ZINC000409018105 569386470 /nfs/dbraw/zinc/38/64/70/569386470.db2.gz XJGRUTKDKLNBTQ-BKQORJHRSA-N 0 0 423.494 3.954 40 30 HHEBRN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OC(C)=O ZINC000409348749 569387040 /nfs/dbraw/zinc/38/70/40/569387040.db2.gz SNZNCGMPTYAJEW-GRSHGNNSSA-N 0 0 408.435 3.729 40 30 HHEBRN N#Cc1ccc(COc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn43)cc2)cn1 ZINC000068200690 569398926 /nfs/dbraw/zinc/39/89/26/569398926.db2.gz QZXABVVSCDZCLR-UHFFFAOYSA-N 0 0 410.437 3.590 40 30 HHEBRN COc1cc(OC)cc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1 ZINC000012480917 569401572 /nfs/dbraw/zinc/40/15/72/569401572.db2.gz LBKJRDXDDKJTEG-UHFFFAOYSA-N 0 0 404.470 3.582 40 30 HHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cccc(F)c1 ZINC000261361664 569413351 /nfs/dbraw/zinc/41/33/51/569413351.db2.gz AKTXGIORFXUOFF-NRFANRHFSA-O 0 0 423.493 3.857 40 30 HHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(C)ccc1C ZINC000261364169 569413626 /nfs/dbraw/zinc/41/36/26/569413626.db2.gz JRBPFBLJNQSTJV-JOCHJYFZSA-O 0 0 419.530 3.945 40 30 HHEBRN C#CCOc1c(Br)cc(-c2c(C#N)c(N)nc3c2CCCC3)cc1OC ZINC000408813393 571310647 /nfs/dbraw/zinc/31/06/47/571310647.db2.gz PLFYVNGVYCAQKV-UHFFFAOYSA-N 0 0 412.287 3.864 40 30 HHEBRN CCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(C#N)cc2)C[C@H]1C(C)C ZINC000030881983 291249839 /nfs/dbraw/zinc/24/98/39/291249839.db2.gz TUYHFHUDOZRYSA-FKBYEOEOSA-N 0 0 410.562 3.738 40 30 biogenic,in-vitro HHEBRN N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)c(-c4cccs4)ccc23)cc1 ZINC000004237147 291258268 /nfs/dbraw/zinc/25/82/68/291258268.db2.gz VQFVZYTYOIMQEU-FUHWJXTLSA-N 0 0 401.491 3.708 40 30 biogenic,in-vitro HHEBRN N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(F)cc3)C2)c1 ZINC000005437529 291258584 /nfs/dbraw/zinc/25/85/84/291258584.db2.gz WODRDHWSOIYNGS-FXAWDEMLSA-N 0 0 413.452 3.786 40 30 biogenic,in-vitro HHEBRN C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@]12CC[C@H](c3nc(C#N)c(C#N)nc31)C2(C)C ZINC000004727519 132285929 /nfs/dbraw/zinc/28/59/29/132285929.db2.gz GPUKJBWKCSSIMY-FVIJCFCBSA-N 0 0 415.472 3.882 40 30 HHEBRN C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)Nc2cccc(OC)c2)C=C1C ZINC000030881401 518277971 /nfs/dbraw/zinc/27/79/71/518277971.db2.gz QBCJUUVHPNLWRO-IPJJNNNSSA-N 0 0 411.546 3.811 40 30 biogenic,in-vitro HHEBRN C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2CC1 ZINC000033959719 519017867 /nfs/dbraw/zinc/01/78/67/519017867.db2.gz SELYMCAUSVIPHV-KBHKPLTMSA-N 0 0 415.287 3.545 40 30 HHEBRN C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2ccccc2F)S(C)(=O)=O)c1 ZINC000220598092 519055500 /nfs/dbraw/zinc/05/55/00/519055500.db2.gz KMMFPHOUVRODNQ-GOSISDBHSA-N 0 0 406.479 3.574 40 30 HHEBRN C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1 ZINC000055714360 519057186 /nfs/dbraw/zinc/05/71/86/519057186.db2.gz NCIAXZDQPNZQBV-UHFFFAOYSA-N 0 0 400.500 3.678 40 30 HHEBRN C=CCn1c(SCc2cccs2)nnc(Nc2ccc(OC)c(OC)c2)c1=O ZINC000028538682 519245266 /nfs/dbraw/zinc/24/52/66/519245266.db2.gz BDTJMKZXVCKHIB-UHFFFAOYSA-N 0 0 416.528 3.939 40 30 HHEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000032635039 519905458 /nfs/dbraw/zinc/90/54/58/519905458.db2.gz PFKYVHYBKCYXGX-MMTAYPJXSA-N 0 0 421.371 3.785 40 30 HHEBRN CCOC(=O)C=C(C)NNc1oc(C=Cc2ccccc2)nc1P(=O)(OC)OC ZINC000027061821 520432527 /nfs/dbraw/zinc/43/25/27/520432527.db2.gz BUSXDABCCIBHBT-BYZGDSIHSA-N 0 0 421.390 3.697 40 30 HHEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(C)C ZINC000032507983 521481916 /nfs/dbraw/zinc/48/19/16/521481916.db2.gz IVNZMIGTSDNTOQ-XJUSPUEMSA-N 0 0 408.589 3.848 40 30 HHEBRN COc1cc(/C=N\N2CCN(c3ccccn3)CC2)ccc1OCc1ccccc1 ZINC000031841312 522004750 /nfs/dbraw/zinc/00/47/50/522004750.db2.gz XILOWLXOFRBKKY-ITYLOYPMSA-N 0 0 402.498 3.825 40 30 HHEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](F)[C@@]21OCO[C@]12COCO2 ZINC000031628925 525352796 /nfs/dbraw/zinc/35/27/96/525352796.db2.gz DUZDHQGHFJXJSZ-DVZWNPLOSA-N 0 0 406.494 3.910 40 30 HHEBRN COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000001183829 557232666 /nfs/dbraw/zinc/23/26/66/557232666.db2.gz GDONTTSFVNDBKX-JMIUGGIZSA-N 0 0 404.879 3.795 40 30 HHEBRN C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)NCc3ccccc3)c2)SC1=S ZINC000408574963 557478661 /nfs/dbraw/zinc/47/86/61/557478661.db2.gz NGKQQDAIFACDJE-UYRXBGFRSA-N 0 0 424.547 3.769 40 30 HHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)cc1OC ZINC000004189341 557526704 /nfs/dbraw/zinc/52/67/04/557526704.db2.gz JWJXLFHPQPNNPD-YIKPVDIZSA-N 0 0 422.481 3.935 40 30 HHEBRN C=CCOc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 ZINC000408630174 557566539 /nfs/dbraw/zinc/56/65/39/557566539.db2.gz OSLZCHJBHWDCRL-UHFFFAOYSA-N 0 0 408.907 3.618 40 30 HHEBRN CN(/N=C\c1ccccc1O)C(c1ccccc1O)N(C)/N=C\c1ccccc1O ZINC000004758783 557595214 /nfs/dbraw/zinc/59/52/14/557595214.db2.gz GQDOMQSSTFYFTI-URXAUHHJSA-N 0 0 404.470 3.734 40 30 HHEBRN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)o1 ZINC000005019319 557626603 /nfs/dbraw/zinc/62/66/03/557626603.db2.gz DSLONOBPASJHBV-DLBIPZBISA-N 0 0 405.410 3.694 40 30 HHEBRN CCn1c2ccccc2nc1NN=Cc1cc(Cl)c(OCC(=O)OC)c(OC)c1 ZINC000408692041 557707971 /nfs/dbraw/zinc/70/79/71/557707971.db2.gz CAPLQEJTAVWTGD-SSDVNMTOSA-N 0 0 416.865 3.716 40 30 HHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000408702530 557726892 /nfs/dbraw/zinc/72/68/92/557726892.db2.gz HRFRZFVWYAEXAA-HXUWFJFHSA-N 0 0 424.453 3.988 40 30 HHEBRN C#CCOc1c(Cl)cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000035495722 557738246 /nfs/dbraw/zinc/73/82/46/557738246.db2.gz PKJKBCSTGDANRC-GRSHGNNSSA-N 0 0 404.766 3.623 40 30 HHEBRN CCN(CC)C(=O)CN1c2ccccc2C(=NNc2cccc3ccccc32)C1=O ZINC000408718671 557761585 /nfs/dbraw/zinc/76/15/85/557761585.db2.gz SJTPVOITBGALML-RWEWTDSWSA-N 0 0 400.482 3.871 40 30 HHEBRN Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O ZINC000010368143 557861905 /nfs/dbraw/zinc/86/19/05/557861905.db2.gz MIKZHOUMCRCAOA-AWEZNQCLSA-N 0 0 405.907 3.508 40 30 HHEBRN Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(CC#N)cc1 ZINC000020061640 558329368 /nfs/dbraw/zinc/32/93/68/558329368.db2.gz GSNVINQUJJYSHT-UHFFFAOYSA-N 0 0 411.527 3.878 40 30 HHEBRN O=C(CSc1nnc(CCc2ccccc2)n1-c1ccccc1)Nc1nc[nH]n1 ZINC000020522281 558383713 /nfs/dbraw/zinc/38/37/13/558383713.db2.gz QKXLLXBHNZRTET-UHFFFAOYSA-N 0 0 405.487 3.551 40 30 HHEBRN COc1ccc(Br)c2c1C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 ZINC000013407485 558531946 /nfs/dbraw/zinc/53/19/46/558531946.db2.gz GXFPRJVMWOCVFA-LDADJPATSA-N 0 0 407.180 3.646 40 30 HHEBRN CC[C@H](Sc1nc(C)cc(C(F)(F)F)c1C#N)C(=O)Nc1nnc(C)s1 ZINC000004619943 558852744 /nfs/dbraw/zinc/85/27/44/558852744.db2.gz HPIYTWJARGMFBG-NSHDSACASA-N 0 0 401.439 3.950 40 30 HHEBRN N#CCC(=O)N1CC[C@H](c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)C1 ZINC000019344204 558872747 /nfs/dbraw/zinc/87/27/47/558872747.db2.gz SCZMONXKKDSSOD-NSHDSACASA-N 0 0 405.405 3.706 40 30 HHEBRN C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000222995399 559076190 /nfs/dbraw/zinc/07/61/90/559076190.db2.gz OARBAYLUKUQGAR-INIZCTEOSA-N 0 0 400.906 3.611 40 30 HHEBRN CCCCCCCCCC[C@H]1COCCOCCOCCOCCOCCO1 ZINC000095682164 559087980 /nfs/dbraw/zinc/08/79/80/559087980.db2.gz YYGGFNZADNMHNJ-QFIPXVFZSA-N 0 0 404.588 3.999 40 30 HHEBRN Cc1ccc(CN2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301800 559144683 /nfs/dbraw/zinc/14/46/83/559144683.db2.gz XTQLHTOZELFIFF-YTCPRFGJSA-N 0 0 420.600 3.562 40 30 HHEBRN CC(C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302143 559144685 /nfs/dbraw/zinc/14/46/85/559144685.db2.gz JXYWDEBLIFHMJP-QZDOXPCSSA-N 0 0 414.552 3.725 40 30 HHEBRN CCCCOc1cccc(N2/C(=N\C(=O)[C@@H](C)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310508 559145389 /nfs/dbraw/zinc/14/53/89/559145389.db2.gz JFQBOLCVHLXWAA-YYWYVRDCSA-N 0 0 424.588 3.513 40 30 HHEBRN CCCCCCCCCn1c2c(nc1N1C[C@H](C)C[C@@H](C)C1)n(C)c(=O)[nH]c2=O ZINC000101462751 559147046 /nfs/dbraw/zinc/14/70/46/559147046.db2.gz ATQKPYPZVKFNNE-IAGOWNOFSA-N 0 0 403.571 3.656 40 30 HHEBRN C=CCN(c1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1)S(C)(=O)=O ZINC000223601289 559161320 /nfs/dbraw/zinc/16/13/20/559161320.db2.gz RCYGZKNZDKVCOZ-UHFFFAOYSA-N 0 0 424.522 3.601 40 30 HHEBRN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000118935719 559206541 /nfs/dbraw/zinc/20/65/41/559206541.db2.gz RDBVQCOSMYAJQC-JIKNWKIHSA-N 0 0 420.521 3.718 40 30 HHEBRN C=CCN(Cc1ccc(C(=O)NC(C)(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224483214 559239649 /nfs/dbraw/zinc/23/96/49/559239649.db2.gz KQSBULTXPILSRC-UHFFFAOYSA-N 0 0 416.543 3.600 40 30 HHEBRN C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224757598 559256139 /nfs/dbraw/zinc/25/61/39/559256139.db2.gz GLQMBEHVDVCWEL-UHFFFAOYSA-N 0 0 415.240 3.878 40 30 HHEBRN COc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C ZINC000008369946 559282838 /nfs/dbraw/zinc/28/28/38/559282838.db2.gz QZEKNNJBWGMBDO-UKWGHVSLSA-N 0 0 407.264 3.900 40 30 HHEBRN C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NC3CC3)c2)CCOCC1 ZINC000257314984 559282893 /nfs/dbraw/zinc/28/28/93/559282893.db2.gz UZKJTSZRZAYRTJ-UHFFFAOYSA-N 0 0 418.537 3.887 40 30 HHEBRN Cc1c(C=NN2C(=S)N=NC2C)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 ZINC000408858781 560647470 /nfs/dbraw/zinc/64/74/70/560647470.db2.gz PMPVXEISLSNPEE-SRZZPIQSSA-N 0 0 406.471 3.977 40 30 HHEBRN Cc1ccc(S(=O)(=O)Oc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2)cc1 ZINC000408899113 560651744 /nfs/dbraw/zinc/65/17/44/560651744.db2.gz ZCMINIJKJYFXQR-CIAFOILYSA-N 0 0 412.427 3.512 40 30 HHEBRN CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000408929506 560655439 /nfs/dbraw/zinc/65/54/39/560655439.db2.gz KISXXUWDDVRVNN-GKVQKNEHSA-N 0 0 424.482 3.665 40 30 HHEBRN FC(F)(F)c1ccc(N=NCc2cc(Br)c(N3CCOCC3)o2)nc1 ZINC000408936761 560656043 /nfs/dbraw/zinc/65/60/43/560656043.db2.gz FYIHXZNBMZAHIB-NKVSQWTQSA-N 0 0 419.201 3.739 40 30 HHEBRN CCCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccccc1 ZINC000408961489 560658162 /nfs/dbraw/zinc/65/81/62/560658162.db2.gz CMOQCNKMZGGIAM-NSMWAFFQSA-N 0 0 409.511 3.955 40 30 HHEBRN Oc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1I ZINC000408962831 560658532 /nfs/dbraw/zinc/65/85/32/560658532.db2.gz JVOOMTJGBQXWEU-SWNXQHNESA-N 0 0 407.133 3.857 40 30 HHEBRN CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc2ccccc2c1 ZINC000408963066 560658660 /nfs/dbraw/zinc/65/86/60/560658660.db2.gz MEGPCQVIHADJDD-OBBBTXPFSA-N 0 0 417.490 3.938 40 30 HHEBRN C[C@@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1/C=N/n1cnnc1 ZINC000408975768 560660281 /nfs/dbraw/zinc/66/02/81/560660281.db2.gz MZYWXYUTBDCIGT-CUPNELQNSA-N 0 0 411.510 3.826 40 30 HHEBRN CCN(CC)c1ccc([N+](=O)[O-])cc1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409001019 560663891 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3.713 40 30 HHEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC ZINC000409213718 560696181 /nfs/dbraw/zinc/69/61/81/560696181.db2.gz QLZCVPXRMIFSMB-ZIKOHYJISA-N 0 0 420.531 3.726 40 30 HHEBRN COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(OC)c1C ZINC000409275938 560705342 /nfs/dbraw/zinc/70/53/42/560705342.db2.gz NDBCFQLEQYHSPI-UHFFFAOYSA-N 0 0 416.275 3.675 40 30 HHEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1O ZINC000409315463 560709346 /nfs/dbraw/zinc/70/93/46/560709346.db2.gz IVWDEAQSNYQHMF-LLVKDONJSA-N 0 0 416.275 3.966 40 30 HHEBRN COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCc1cccc(C)c1 ZINC000409359142 560715924 /nfs/dbraw/zinc/71/59/24/560715924.db2.gz WDZNTMYHHWBNLW-UHFFFAOYSA-N 0 0 415.449 3.880 40 30 HHEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1nccs1 ZINC000006281848 560740897 /nfs/dbraw/zinc/74/08/97/560740897.db2.gz MIVLNYZBJREZBF-UHFFFAOYSA-N 0 0 415.544 3.847 40 30 HHEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2C[C@H]2C)C1 ZINC000019463075 560873299 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420.498 3.526 40 30 HHEBRN COC(=O)c1cccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)c1C ZINC000059249011 568703161 /nfs/dbraw/zinc/70/31/61/568703161.db2.gz WEZNLNNHMVADLD-RGVLZGJSSA-N 0 0 407.264 3.724 40 30 HHEBRN CCCCc1nc(CN2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c[nH]1 ZINC000585294928 568746756 /nfs/dbraw/zinc/74/67/56/568746756.db2.gz VZGNSZQAVQFNCZ-FQEVSTJZSA-N 0 0 402.506 3.890 40 30 HHEBRN N#Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c1 ZINC000225848124 568783349 /nfs/dbraw/zinc/78/33/49/568783349.db2.gz GKQMFGWHUUTTTP-UHFFFAOYSA-N 0 0 403.463 3.562 40 30 HHEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@@H]2CCCO2)C1 ZINC000072390537 568920438 /nfs/dbraw/zinc/92/04/38/568920438.db2.gz VPMNAKCDEPEXMU-RDPSFJRHSA-N 0 0 424.566 3.658 40 30 HHEBRN COc1cccc(-c2cc(C(F)(F)F)nc(N=NCc3c(C)nn(C)c3F)n2)c1 ZINC000252499597 568921676 /nfs/dbraw/zinc/92/16/76/568921676.db2.gz SCFOLAMEXVJDCN-NUGSKGIGSA-N 0 0 408.359 3.798 40 30 HHEBRN CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218342570 568929666 /nfs/dbraw/zinc/92/96/66/568929666.db2.gz VSDZXQBEYDMYRZ-HBFSDRIKSA-N 0 0 403.887 3.661 40 30 HHEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)NCCc2ccc(OC)cc2)CC1 ZINC000012116481 568993798 /nfs/dbraw/zinc/99/37/98/568993798.db2.gz ULLNIFRPYIHQPR-UHFFFAOYSA-N 0 0 418.541 3.806 40 30 HHEBRN C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)c1 ZINC000013715830 569000785 /nfs/dbraw/zinc/00/07/85/569000785.db2.gz LTPLCJPPXVFLSO-LJQANCHMSA-N 0 0 406.479 3.574 40 30 HHEBRN C=CCN1CCN(Cc2ncc[nH]2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019015319 569017742 /nfs/dbraw/zinc/01/77/42/569017742.db2.gz ZLEWNGCJEWOPJW-HXUWFJFHSA-N 0 0 406.555 3.827 40 30 HHEBRN Cc1nc(C)n(C[C@@H](C)C(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)n1 ZINC000019285912 569017846 /nfs/dbraw/zinc/01/78/46/569017846.db2.gz NRAMHXHIEXOGTB-GOSISDBHSA-N 0 0 415.541 3.950 40 30 HHEBRN C=CCOc1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000219752456 569039463 /nfs/dbraw/zinc/03/94/63/569039463.db2.gz JLTKBXYQSKTAME-LJQANCHMSA-N 0 0 420.918 3.697 40 30 HHEBRN Cc1ccc(/N=C2/NC(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)S2)c(C)c1 ZINC000107602076 569362821 /nfs/dbraw/zinc/36/28/21/569362821.db2.gz XAYHJCZJOJAIBN-GRSHGNNSSA-N 0 0 404.495 3.635 40 30 HHEBRN COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1C#N ZINC000408624587 569386141 /nfs/dbraw/zinc/38/61/41/569386141.db2.gz VDRSCQOULHABGB-UHFFFAOYSA-N 0 0 404.289 3.765 40 30 HHEBRN Cc1cc(CN2CC(F)(F)C[C@@]3(CCCN(c4cccc(C#N)c4)C3=O)C2)ccn1 ZINC000306133595 569386241 /nfs/dbraw/zinc/38/62/41/569386241.db2.gz MQJSOKQOFPQTHW-QFIPXVFZSA-N 0 0 410.468 3.916 40 30 HHEBRN CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)N(C)C1=S ZINC000409040198 569386440 /nfs/dbraw/zinc/38/64/40/569386440.db2.gz SNMNPEKPESGEET-WQRHYEAKSA-N 0 0 407.495 3.566 40 30 HHEBRN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O ZINC000409065357 569386521 /nfs/dbraw/zinc/38/65/21/569386521.db2.gz KXLPBPDLVCDGCQ-HIPSJFSSSA-N 0 0 422.462 3.735 40 30 HHEBRN Cc1c(C)c(NC(=O)COC(=O)c2ccc(C#N)cc2F)ccc1Br ZINC000409203524 569386917 /nfs/dbraw/zinc/38/69/17/569386917.db2.gz XQYCLGLXADITLH-UHFFFAOYSA-N 0 0 405.223 3.872 40 30 HHEBRN CCOC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000242463644 569421927 /nfs/dbraw/zinc/42/19/27/569421927.db2.gz DGHZLDFYBBEGLN-GUDVDZBRSA-N 0 0 420.328 3.935 40 30 HHEBRN Cc1nc2sccn2c1CN1CCC[C@H]1c1cccc(Nc2ncc(C#N)s2)n1 ZINC000585293579 571309876 /nfs/dbraw/zinc/30/98/76/571309876.db2.gz JFXNITJOXIGMPU-INIZCTEOSA-N 0 0 421.555 4.508 40 30 HHEBRN N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c3ccc(-c3cccc(C#N)c3)c2=O)cc1 ZINC000005437531 291258271 /nfs/dbraw/zinc/25/82/71/291258271.db2.gz XFUSRFXWPWRMGR-SIKLNZKXSA-N 0 0 420.472 3.518 40 30 biogenic,in-vitro HHEBRN N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(Cc3ccc(F)cc3Cl)no2)c1 ZINC000015675092 291258560 /nfs/dbraw/zinc/25/85/60/291258560.db2.gz LCDXQOAUYBOQJO-MJGOQNOKSA-N 0 0 412.852 3.632 40 30 biogenic,in-vitro HHEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000032635340 518549960 /nfs/dbraw/zinc/54/99/60/518549960.db2.gz XFHLFYSFOJOSLS-UURQHJBYSA-N 0 0 421.371 3.641 40 30 HHEBRN C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225039641 518809368 /nfs/dbraw/zinc/80/93/68/518809368.db2.gz LAXRKRVTOQXWRS-UHFFFAOYSA-N 0 0 424.862 3.806 40 30 HHEBRN C=CCO/N=C(\CCC)[C@@H]1/C(=N/OCC)CC(C)(C)[C@@H](C(=O)OC)/C1=N/OCC ZINC000101271682 518967642 /nfs/dbraw/zinc/96/76/42/518967642.db2.gz BOBQKXQJIKLKKE-JDSRZJDXSA-N 0 0 409.527 3.965 40 30 HHEBRN C=CCOc1ccc(/C=c2/sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1 ZINC000016779422 519018057 /nfs/dbraw/zinc/01/80/57/519018057.db2.gz ZAWJXYWJYMOOQB-DXGLHLNISA-N 0 0 405.454 3.573 40 30 HHEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000032634308 519905407 /nfs/dbraw/zinc/90/54/07/519905407.db2.gz UHKLJCLGHGZXQW-MMTAYPJXSA-N 0 0 421.371 3.785 40 30 HHEBRN CC1=C(C(=O)OCCC#N)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N1)c1ccccc1C2=O ZINC000033679051 520821518 /nfs/dbraw/zinc/82/15/18/520821518.db2.gz AMZXCBWZQRVKJI-LJQANCHMSA-N 0 0 415.405 3.620 40 30 HHEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C ZINC000032634284 521481577 /nfs/dbraw/zinc/48/15/77/521481577.db2.gz HKLKAXSJZXHCQJ-FTFAEBDGSA-N 0 0 414.980 3.686 40 30 HHEBRN CCOc1ccccc1[C@H]1c2c(=O)[nH]c(N3CCCCC3)nc2NC2=C1C(=O)CCC2 ZINC000022607021 521591684 /nfs/dbraw/zinc/59/16/84/521591684.db2.gz BBIKJLSCSXIKGG-LJQANCHMSA-N 0 0 420.513 3.723 40 30 HHEBRN COCc1nnc(NC(=O)c2cc(Br)c(Br)s2)s1 ZINC000027912509 523250917 /nfs/dbraw/zinc/25/09/17/523250917.db2.gz GPAYZFDQGHZTBA-UHFFFAOYSA-N 0 0 413.116 3.907 40 30 HHEBRN Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 ZINC000032994467 525750952 /nfs/dbraw/zinc/75/09/52/525750952.db2.gz IBCVVLREJSTTMP-FPXVKDQESA-N 0 0 409.964 3.665 40 30 HHEBRN Cc1nc(C)n(C[C@H](C)C(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)n1 ZINC000019285911 526761996 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30 HHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C)s1 ZINC000261362485 569413373 /nfs/dbraw/zinc/41/33/73/569413373.db2.gz DJWWWFFAKBREMJ-IBGZPJMESA-O 0 0 411.532 3.698 40 30 HHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C)cc1 ZINC000261363585 569413618 /nfs/dbraw/zinc/41/36/18/569413618.db2.gz HQVAPBFXMPRUHB-NRFANRHFSA-O 0 0 405.503 3.637 40 30 HHEBRN CC(=O)O[C@@H]1CC(=O)[C@@]2(C)[C@H](CC[C@]3(C)OC4=C(C[C@H]32)C(=O)C[C@@H](C)O4)C1(C)C ZINC000035270696 291247400 /nfs/dbraw/zinc/24/74/00/291247400.db2.gz RGLPHKBIBOUYQQ-KDRYVAHNSA-N 0 0 404.503 3.718 40 30 biogenic,in-vitro HHEBRN C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 ZINC000022257238 518797407 /nfs/dbraw/zinc/79/74/07/518797407.db2.gz RTCPXQLUGXZBKM-UHFFFAOYSA-N 0 0 422.441 3.855 40 30 HHEBRN C=CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(OC)c(F)c1 ZINC000225119004 518804762 /nfs/dbraw/zinc/80/47/62/518804762.db2.gz WRUNPLYXBXTYDN-UHFFFAOYSA-N 0 0 400.815 3.777 40 30 HHEBRN C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000224905259 518805116 /nfs/dbraw/zinc/80/51/16/518805116.db2.gz QSGFSOSIDCIWMQ-UHFFFAOYSA-N 0 0 424.906 3.697 40 30 HHEBRN C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225010813 518807586 /nfs/dbraw/zinc/80/75/86/518807586.db2.gz UIHLRXCGCSAXQL-UHFFFAOYSA-N 0 0 415.240 3.878 40 30 HHEBRN C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224684593 518812832 /nfs/dbraw/zinc/81/28/32/518812832.db2.gz SDABGGRXIQZNJO-UHFFFAOYSA-N 0 0 413.280 3.981 40 30 HHEBRN C=CC[C@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@@H](c1cc3c(c(OC)c1)OCO3)[C@@H]2C ZINC000031165553 519121610 /nfs/dbraw/zinc/12/16/10/519121610.db2.gz HUPGTAGQEXENPN-QIUKOVNNSA-N 0 0 402.443 3.540 40 30 biogenic,in-vitro HHEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C ZINC000033936462 520210256 /nfs/dbraw/zinc/21/02/56/520210256.db2.gz JCPUYIVWTASPNE-HEFCMCLBSA-N 0 0 411.498 3.561 40 30 HHEBRN 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COc1ccc(CN/N=C/c2cc(Br)c(OC)c(OC)c2)cc1OC ZINC000020195766 558345051 /nfs/dbraw/zinc/34/50/51/558345051.db2.gz KQINNCWQZKBTDE-SRZZPIQSSA-N 0 0 409.280 3.607 40 30 HHEBRN CCOC(=O)CCC(N=Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)OCC ZINC000016682784 558799522 /nfs/dbraw/zinc/79/95/22/558799522.db2.gz ZUDVVJOIJSGLMZ-WOJGMQOQSA-N 0 0 406.222 3.576 40 30 HHEBRN C=CCOc1cccc(NC(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)c1 ZINC000222569771 558896525 /nfs/dbraw/zinc/89/65/25/558896525.db2.gz GLDXWPRVONGRPO-UHFFFAOYSA-N 0 0 400.500 3.742 40 30 HHEBRN Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101305655 559144906 /nfs/dbraw/zinc/14/49/06/559144906.db2.gz RXRMASMNFAQLSS-ZYGCFWSJSA-N 0 0 406.573 3.567 40 30 HHEBRN Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101305676 559144972 /nfs/dbraw/zinc/14/49/72/559144972.db2.gz RXRMASMNFAQLSS-JDGZLABWSA-N 0 0 406.573 3.567 40 30 HHEBRN Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000101318149 559146303 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C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1C ZINC000261365456 569413724 /nfs/dbraw/zinc/41/37/24/569413724.db2.gz SJZUCTZTYQQIJR-OAQYLSRUSA-O 0 0 405.503 3.637 40 30 HHEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OCC)c1OCC ZINC000205695103 970005543 /nfs/dbraw/zinc/00/55/43/970005543.db2.gz NLBUTEGYDWUASJ-SFQUDFHCSA-N 0 0 419.499 3.812 40 30 HHEBRN CC(=O)O[C@@H]1CC(=O)[C@@]2(C)[C@@H](CC[C@@]3(C)OC4=C(C[C@H]32)C(=O)C[C@@H](C)O4)C1(C)C ZINC000252463688 291247365 /nfs/dbraw/zinc/24/73/65/291247365.db2.gz RGLPHKBIBOUYQQ-HZVBPYTHSA-N 0 0 404.503 3.718 40 30 biogenic,in-vitro HHEBRN CC(=O)O[C@@H]1CC(=O)[C@@]2(C)[C@@H](CC[C@]3(C)OC4=C(C[C@H]32)C(=O)C[C@@H](C)O4)C1(C)C ZINC000252463687 291247394 /nfs/dbraw/zinc/24/73/94/291247394.db2.gz RGLPHKBIBOUYQQ-CEIRVXGSSA-N 0 0 404.503 3.718 40 30 biogenic,in-vitro HHEBRN N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)c4ccc(F)cc4)C2)C3)c1 ZINC000008295037 291258578 /nfs/dbraw/zinc/25/85/78/291258578.db2.gz QYEUNWPCFMKOEF-FXAWDEMLSA-N 0 0 413.452 3.786 40 30 biogenic,in-vitro HHEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCc2ccccc21)OCO3 ZINC000035313621 132801196 /nfs/dbraw/zinc/80/11/96/132801196.db2.gz OVHFIVTXVANBSQ-UHFFFAOYSA-N 0 0 403.463 3.907 40 30 HHEBRN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000032634667 518551750 /nfs/dbraw/zinc/55/17/50/518551750.db2.gz AUOYHUBVSCASJG-IIZPDRCKSA-N 0 0 421.371 3.641 40 30 HHEBRN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 ZINC000022257184 518799175 /nfs/dbraw/zinc/79/91/75/518799175.db2.gz XKPGEQNEAAERRV-UHFFFAOYSA-N 0 0 408.414 3.547 40 30 HHEBRN C=CCOc1ccc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)cc1 ZINC000222557365 519037409 /nfs/dbraw/zinc/03/74/09/519037409.db2.gz ZBHIUXMQNLPKLJ-UHFFFAOYSA-N 0 0 402.516 3.745 40 30 HHEBRN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cnn(CC)c1 ZINC000036631366 519222497 /nfs/dbraw/zinc/22/24/97/519222497.db2.gz HLYPFAVZCMUZFU-UHFFFAOYSA-N 0 0 402.911 3.732 40 30 HHEBRN CC(=O)N1C/C(=C\c2ccc(N(C)C)cc2)C(=O)/C(=C\c2ccc(N(C)C)cc2)C1 ZINC000017187401 519482024 /nfs/dbraw/zinc/48/20/24/519482024.db2.gz JAFZMHPHVMQUTH-BILXGNRESA-N 0 0 403.526 3.717 40 30 HHEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000032635372 519571454 /nfs/dbraw/zinc/57/14/54/519571454.db2.gz JISGCGHHNWWYQG-MHXCMXBESA-N 0 0 421.371 3.641 40 30 HHEBRN CCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000048523167 520140340 /nfs/dbraw/zinc/14/03/40/520140340.db2.gz XPZPDHLHBFYHIM-IFYOAUBMSA-N 0 0 408.506 3.505 40 30 HHEBRN CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1C#N ZINC000225770965 520389171 /nfs/dbraw/zinc/38/91/71/520389171.db2.gz HCBGXSXTIASCFE-UHFFFAOYSA-N 0 0 409.442 3.942 40 30 HHEBRN CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccccc1I ZINC000033304509 520849481 /nfs/dbraw/zinc/84/94/81/520849481.db2.gz YOADCNZTOMUABQ-CYVLTUHYSA-N 0 0 409.223 3.915 40 30 HHEBRN CCOC(=O)c1sc(NC(=O)c2cn(CC)c3ccc(OC)cc3c2=O)nc1C ZINC000028580163 521609928 /nfs/dbraw/zinc/60/99/28/521609928.db2.gz IHGFNBDFLLACCB-UHFFFAOYSA-N 0 0 415.471 3.608 40 30 HHEBRN COC(=O)COc1ccc2ccccc2c1/C=N/NCc1ccc(OC)c(OC)c1 ZINC000020196744 523228242 /nfs/dbraw/zinc/22/82/42/523228242.db2.gz WNTUXVRWYFNUDR-AFUMVMLFSA-N 0 0 408.454 3.533 40 30 HHEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000032635069 523820979 /nfs/dbraw/zinc/82/09/79/523820979.db2.gz HMJPYOTYMAODMM-QBPQJPCGSA-N 0 0 421.371 3.641 40 30 HHEBRN CCc1ccc(S(=O)(=O)/N=C2/S/C(=C/N(C)C)C(=O)N2C2CCCCC2)cc1 ZINC000033939204 524008943 /nfs/dbraw/zinc/00/89/43/524008943.db2.gz QUSRBZNHNMDOLH-SXFBWKAHSA-N 0 0 421.588 3.605 40 30 HHEBRN CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2cccc(Cl)c2)S1 ZINC000013424346 524081382 /nfs/dbraw/zinc/08/13/82/524081382.db2.gz VVVJIQLEWUJYNW-JJXNMMKVSA-N 0 0 405.882 3.747 40 30 HHEBRN COc1ccc([C@@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(C(F)(F)F)nn32)c(OC)c1 ZINC000022608269 525227061 /nfs/dbraw/zinc/22/70/61/525227061.db2.gz JRZWPWPLQNOHCU-JDNHERCYSA-N 0 0 408.380 3.582 40 30 HHEBRN N#CCCN(CCC#N)c1ccc(C=NNC2=NC(=O)[C@H](c3ccccc3)S2)cc1 ZINC000001616039 557276406 /nfs/dbraw/zinc/27/64/06/557276406.db2.gz LRBZWDYZQVUIKM-KXWHUPIZSA-N 0 0 416.510 3.615 40 30 HHEBRN CCOC(=O)c1ccc(N(CCC[C@H]2CO2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001627171 557277084 /nfs/dbraw/zinc/27/70/84/557277084.db2.gz HJADHTACGCOQFN-IBGZPJMESA-N 0 0 403.500 3.546 40 30 HHEBRN CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)S2)cc1 ZINC000004544510 557565445 /nfs/dbraw/zinc/56/54/45/557565445.db2.gz DWTMLYTXNCKLHD-CAOOACKPSA-N 0 0 413.411 3.614 40 30 HHEBRN CC1(C)[C@@H]2CC[C@@]1(CSCCO)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 ZINC000005500113 557658231 /nfs/dbraw/zinc/65/82/31/557658231.db2.gz SENYNMYVSHHACW-BPQWYDQNSA-N 0 0 408.480 3.823 40 30 HHEBRN CC(=CC(O)(C(F)(F)F)C(F)(F)F)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005566100 557662401 /nfs/dbraw/zinc/66/24/01/557662401.db2.gz ROFRLYREHGHRDM-SWNXQHNESA-N 0 0 404.223 3.537 40 30 HHEBRN COc1cc([C@H]2c3cc4c(cc3O[C@H](NN=C(C)C)[C@@H]2C)OCO4)cc(OC)c1O ZINC000006004148 557683905 /nfs/dbraw/zinc/68/39/05/557683905.db2.gz YUBASNZYWLTYMW-UOCGYEETSA-N 0 0 414.458 3.610 40 30 HHEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C ZINC000006455755 557703296 /nfs/dbraw/zinc/70/32/96/557703296.db2.gz GELMCNLCBXNGOX-LPHOPBHVSA-N 0 0 414.575 3.851 40 30 HHEBRN COc1ccccc1/N=C1/NC(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S1 ZINC000007276501 557738916 /nfs/dbraw/zinc/73/89/16/557738916.db2.gz ALFLIAAHXMULFH-BOPFTXTBSA-N 0 0 400.456 3.613 40 30 HHEBRN CC(=NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)c1ccccc1O ZINC000408724729 557777422 /nfs/dbraw/zinc/77/74/22/557777422.db2.gz AFMDPGTWMUFHSF-JVWAILMASA-N 0 0 403.490 3.569 40 30 HHEBRN O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1ccc2c(c1)OCO2 ZINC000408752917 557813708 /nfs/dbraw/zinc/81/37/08/557813708.db2.gz LXCXWJOSYPJHHQ-GIDUJCDVSA-N 0 0 403.803 3.869 40 30 HHEBRN COc1c2c(ccc1Br)CC2N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013407487 558531995 /nfs/dbraw/zinc/53/19/95/558531995.db2.gz DRTHKKSTKINRQL-LDADJPATSA-N 0 0 407.180 3.646 40 30 HHEBRN CC(N=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc([N+](=O)[O-])cc1 ZINC000012362216 558623754 /nfs/dbraw/zinc/62/37/54/558623754.db2.gz CPNCAWRSKRBZGU-XYGWBWBKSA-N 0 0 424.509 3.597 40 30 HHEBRN COc1cc(Br)cc(C=Nc2ccc(NC(=S)NC(C)=O)cc2)c1O ZINC000016139096 558773660 /nfs/dbraw/zinc/77/36/60/558773660.db2.gz XKQZQRLWBJRJJH-DJKKODMXSA-N 0 0 422.304 3.747 40 30 HHEBRN C#CCOC(=O)c1ccc2oc(-c3ccc(I)cc3)nc2c1 ZINC000073634078 558809425 /nfs/dbraw/zinc/80/94/25/558809425.db2.gz FGVWSEXNELKWQR-UHFFFAOYSA-N 0 0 403.175 3.889 40 30 HHEBRN C#CCOC(=O)c1ccc2oc(-c3cccc(I)c3)nc2c1 ZINC000073634072 558809361 /nfs/dbraw/zinc/80/93/61/558809361.db2.gz ZVLFWBDLAZLJQR-UHFFFAOYSA-N 0 0 403.175 3.889 40 30 HHEBRN N#Cc1nc(CC(=O)C=Cc2ccccc2)c(CC(=O)C=Cc2ccccc2)nc1C#N ZINC000018144739 558832172 /nfs/dbraw/zinc/83/21/72/558832172.db2.gz TTXYRZMNNLBZJX-HEEUSZRZSA-N 0 0 418.456 3.870 40 30 HHEBRN N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000013788049 558873749 /nfs/dbraw/zinc/87/37/49/558873749.db2.gz KJIUIWMPLJPAED-BHIFYINESA-N 0 0 413.408 3.748 40 30 HHEBRN C=CCOc1ccc(NC(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)cc1 ZINC000222569674 558896396 /nfs/dbraw/zinc/89/63/96/558896396.db2.gz DVXUGYVQEUVUID-UHFFFAOYSA-N 0 0 400.500 3.742 40 30 HHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(O)cc1 ZINC000078547299 559013041 /nfs/dbraw/zinc/01/30/41/559013041.db2.gz OLKHNSMVBNHBSR-HXUWFJFHSA-N 0 0 413.445 3.925 40 30 HHEBRN CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC=CC(=O)[C@]5(O)[C@]4(C)CC[C@@H]32)C1 ZINC000585162566 559065170 /nfs/dbraw/zinc/06/51/70/559065170.db2.gz GGMQMMWXKLUQEJ-YTEGIJCYSA-N 0 0 400.515 3.704 40 30 HHEBRN CCCCOc1cccc(N2/C(=N\C(=O)[C@@H](C)CC)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310507 559145395 /nfs/dbraw/zinc/14/53/95/559145395.db2.gz JFQBOLCVHLXWAA-LNPAZXIISA-N 0 0 424.588 3.513 40 30 HHEBRN CCCCOc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310357 559145396 /nfs/dbraw/zinc/14/53/96/559145396.db2.gz HWRLUAOOVCCYMP-JROKQLJMSA-N 0 0 424.588 3.513 40 30 HHEBRN C/C(=N/N(C)C)[C@H](C[NH+](C)C)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000104296315 559160089 /nfs/dbraw/zinc/16/00/89/559160089.db2.gz UCGJQBNQOAVGBX-SLSYROFWSA-N 0 0 407.514 3.746 40 30 HHEBRN C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000224656356 559249682 /nfs/dbraw/zinc/24/96/82/559249682.db2.gz GBOSVFBMSXHAIC-UHFFFAOYSA-N 0 0 409.891 3.825 40 30 HHEBRN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224879533 559260745 /nfs/dbraw/zinc/26/07/45/559260745.db2.gz XOEWQSDLSGHWAH-UHFFFAOYSA-N 0 0 412.305 3.848 40 30 HHEBRN C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225015225 559267651 /nfs/dbraw/zinc/26/76/51/559267651.db2.gz MJSMZYLHSQISIE-UHFFFAOYSA-N 0 0 412.851 3.647 40 30 HHEBRN N#Cc1nc(COc2ccccc2Cl)oc1N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000138146000 559281830 /nfs/dbraw/zinc/28/18/30/559281830.db2.gz TYNMMMVEMZIZTK-LSDHHAIUSA-N 0 0 422.872 3.564 40 30 HHEBRN C=CCO[C@@H]1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@H]12 ZINC000008297125 560208120 /nfs/dbraw/zinc/20/81/20/560208120.db2.gz LYSJHARWYJQWLK-UXHICEINSA-N 0 0 412.873 3.753 40 30 biogenic,in-vitro HHEBRN COc1ccc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)c(C#N)cc2c1 ZINC000001354641 560577275 /nfs/dbraw/zinc/57/72/75/560577275.db2.gz ZHKWKEBBGLMSNO-UHFFFAOYSA-N 0 0 409.467 3.863 40 30 HHEBRN CCOc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1 ZINC000001354887 560577314 /nfs/dbraw/zinc/57/73/14/560577314.db2.gz CZSUGGCHXWQIBW-UHFFFAOYSA-N 0 0 418.478 3.583 40 30 HHEBRN COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000004541150 560607200 /nfs/dbraw/zinc/60/72/00/560607200.db2.gz CXIAWRYTBKDZQJ-HXUWFJFHSA-N 0 0 405.406 3.772 40 30 HHEBRN COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1 ZINC000004802888 560608944 /nfs/dbraw/zinc/60/89/44/560608944.db2.gz XTUGYEKURNUINY-RCDICMHDSA-N 0 0 403.482 3.943 40 30 HHEBRN O=C(Nc1nccs1)c1cc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Cl ZINC000004659977 560610885 /nfs/dbraw/zinc/61/08/85/560610885.db2.gz NVTMTBNPTCJRRH-OWLDWWDNSA-N 0 0 401.875 3.968 40 30 HHEBRN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 ZINC000004944106 560616193 /nfs/dbraw/zinc/61/61/93/560616193.db2.gz MGAVEFBWTRLDRK-PEBXRYMYSA-N 0 0 403.482 3.943 40 30 HHEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(Cl)cc2Cl)cc1OC ZINC000005408808 560627095 /nfs/dbraw/zinc/62/70/95/560627095.db2.gz OPFFQRBPVAGMTK-INIZCTEOSA-N 0 0 408.237 3.877 40 30 HHEBRN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000006406279 560631166 /nfs/dbraw/zinc/63/11/66/560631166.db2.gz UOLIKBJHMRSSJQ-ICSRJNTNSA-N 0 0 422.437 3.661 40 30 HHEBRN Cc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000408783661 560641272 /nfs/dbraw/zinc/64/12/72/560641272.db2.gz PTDBBYFPURBRQD-FYJGNVAPSA-N 0 0 412.471 3.623 40 30 HHEBRN COc1ccc(/N=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1Cl ZINC000408806869 560642671 /nfs/dbraw/zinc/64/26/71/560642671.db2.gz CARVUMRLLOWEOG-NVIPHDJISA-N 0 0 402.878 3.773 40 30 HHEBRN C=CCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)NC1=S ZINC000408903191 560652404 /nfs/dbraw/zinc/65/24/04/560652404.db2.gz VKXWKDUNUUUYAU-GXDHUFHOSA-N 0 0 404.900 3.897 40 30 HHEBRN C/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C(=O)N1C ZINC000408929219 560655315 /nfs/dbraw/zinc/65/53/15/560655315.db2.gz IKGNADRKVHPRAY-SYFXMVHNSA-N 0 0 415.902 3.889 40 30 HHEBRN CCCOc1c(I)cc(/C=C2/C(=O)ON=C2C)cc1OCC ZINC000408938847 560656123 /nfs/dbraw/zinc/65/61/23/560656123.db2.gz RSSZBEPFWJRZAH-KPKJPENVSA-N 0 0 415.227 3.795 40 30 HHEBRN O=C1ON=C(c2ccccc2)/C1=C/c1cccc(OS(=O)(=O)c2ccccc2)c1 ZINC000409080749 560673804 /nfs/dbraw/zinc/67/38/04/560673804.db2.gz OBQNPUUCTNYQTQ-HMMYKYKNSA-N 0 0 405.431 3.799 40 30 HHEBRN C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O ZINC000409088896 560675088 /nfs/dbraw/zinc/67/50/88/560675088.db2.gz MELKMJFZZVQORS-CPNJWEJPSA-N 0 0 424.478 3.935 40 30 HHEBRN C#CCOc1ccc([C@H](c2c[nH]c3ccccc32)C2C(=O)OC(C)(C)OC2=O)cc1 ZINC000409122232 560679785 /nfs/dbraw/zinc/67/97/85/560679785.db2.gz ZGMNEDGAEFJYTR-HXUWFJFHSA-N 0 0 403.434 3.764 40 30 HHEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(O[C@@H](C)CC)c(OC)c2)C1=O ZINC000409138612 560683016 /nfs/dbraw/zinc/68/30/16/560683016.db2.gz FLGFVXAHDQAVIF-LUHPIMIVSA-N 0 0 409.280 3.714 40 30 HHEBRN COc1ccc(OC)c(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c1 ZINC000409141014 560683386 /nfs/dbraw/zinc/68/33/86/560683386.db2.gz GRKFAFAZDSFQGJ-YBEGLDIGSA-N 0 0 402.859 3.758 40 30 HHEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1cccc(F)c1 ZINC000409147524 560683622 /nfs/dbraw/zinc/68/36/22/560683622.db2.gz MLGGRDVQKZLPES-FQEVSTJZSA-N 0 0 423.440 3.869 40 30 HHEBRN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1[N+](=O)[O-])C1c3ccccc3C2c2ccccc21 ZINC000409149810 560683913 /nfs/dbraw/zinc/68/39/13/560683913.db2.gz RKXNKQUAUUDUGV-WBIPWDCSSA-N 0 0 423.428 3.821 40 30 HHEBRN COCc1cc(C)nc(N=NCc2ccc(Br)c([N+](=O)[O-])c2)c1C#N ZINC000409210760 560694914 /nfs/dbraw/zinc/69/49/14/560694914.db2.gz MJCFFCHLHXELHX-UWVJOHFNSA-N 0 0 404.224 3.525 40 30 HHEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(OC)c1O ZINC000409214621 560696575 /nfs/dbraw/zinc/69/65/75/560696575.db2.gz YRORAFRMSDPYJL-KPENOIPVSA-N 0 0 405.472 3.507 40 30 HHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-] ZINC000409284723 560706701 /nfs/dbraw/zinc/70/67/01/560706701.db2.gz VNQHDSDTLXYWTE-UHFFFAOYSA-N 0 0 401.220 3.512 40 30 HHEBRN CCN(CC)c1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)o1 ZINC000409297384 560707839 /nfs/dbraw/zinc/70/78/39/560707839.db2.gz KZVXDFMREQJFRC-UHFFFAOYSA-N 0 0 403.280 3.789 40 30 HHEBRN COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1O ZINC000409301191 560707924 /nfs/dbraw/zinc/70/79/24/560707924.db2.gz BPFXKGBYKCHGKU-UHFFFAOYSA-N 0 0 422.666 3.717 40 30 HHEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 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COC(=O)C1=C(C=CC(C)=O)NC(C)=C(C(=O)OC(C)C)[C@H]1c1ccccc1Cl ZINC000031771860 522864423 /nfs/dbraw/zinc/86/44/23/522864423.db2.gz RHMYPSDWHYSHHB-OEIFXAAASA-N 0 0 417.889 3.825 40 30 HHEBRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc(Cl)c1Cl ZINC000034059803 522877142 /nfs/dbraw/zinc/87/71/42/522877142.db2.gz IVCOGJGSSDCCEZ-INIZCTEOSA-N 0 0 409.269 3.858 40 30 HHEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000032635071 523822151 /nfs/dbraw/zinc/82/21/51/523822151.db2.gz HMJPYOTYMAODMM-RVOYWIHGSA-N 0 0 421.371 3.641 40 30 HHEBRN CNC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000013424335 524081365 /nfs/dbraw/zinc/08/13/65/524081365.db2.gz PAGNRZAGXMNIJP-DVCONVQISA-N 0 0 401.919 3.650 40 30 HHEBRN COc1cccc([C@H]2c3c(N)nc(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1 ZINC000020673757 524191271 /nfs/dbraw/zinc/19/12/71/524191271.db2.gz SZSJQMMZWKGCAL-GOSISDBHSA-N 0 0 405.502 3.622 40 30 HHEBRN O=C(Cc1ccccc1)ON[C@H](Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000025691845 527283138 /nfs/dbraw/zinc/28/31/38/527283138.db2.gz QUTZATUZCJRTDI-HNNXBMFYSA-N 0 0 418.664 3.994 40 30 HHEBRN CC(=O)N1c2cc(Br)ccc2[C@@](C)(C2=CC(=O)c3ccccc3C2=O)C1=O ZINC000001719417 557282781 /nfs/dbraw/zinc/28/27/81/557282781.db2.gz XWNSLKIZHVOAIW-NRFANRHFSA-N 0 0 424.250 3.606 40 30 HHEBRN C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)c1 ZINC000408620058 557540231 /nfs/dbraw/zinc/54/02/31/557540231.db2.gz MROCDTZWNBLWBA-QGZVFWFLSA-N 0 0 402.516 3.661 40 30 HHEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)cc1 ZINC000408627975 557561449 /nfs/dbraw/zinc/56/14/49/557561449.db2.gz SDMPXLRJCTZDIN-UHFFFAOYSA-N 0 0 402.516 3.780 40 30 HHEBRN Cc1ccc(-n2cnc3c2ncnc3N=NC2SCC(=O)N2c2ccccc2)cc1 ZINC000005553462 557661606 /nfs/dbraw/zinc/66/16/06/557661606.db2.gz YNRRSQXTOLYURT-YYADALCUSA-N 0 0 415.482 3.587 40 30 HHEBRN C[C@H](O)CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccccc1 ZINC000013750047 558589395 /nfs/dbraw/zinc/58/93/95/558589395.db2.gz DGUCWWLRYYQDKY-YYSWSUMISA-N 0 0 417.918 3.681 40 30 HHEBRN CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(CC#N)cc2)c1 ZINC000015028989 558703592 /nfs/dbraw/zinc/70/35/92/558703592.db2.gz TWYBTTIHIBDNQF-UHFFFAOYSA-N 0 0 405.479 3.830 40 30 HHEBRN Brc1ccc(C=NN=c2cc(N3CCCC3)[nH]c(N3CCCC3)n2)cc1 ZINC000004615230 558858761 /nfs/dbraw/zinc/85/87/61/558858761.db2.gz OYWYDXXBCYKASN-KGENOOAVSA-N 0 0 415.339 3.886 40 30 HHEBRN N#Cc1c(N)nc2c(c1N)[C@@H](c1cccc(Br)c1)c1ccc(N)cc1O2 ZINC000022172543 558863132 /nfs/dbraw/zinc/86/31/32/558863132.db2.gz IEWZFCVDXFIQOR-HNNXBMFYSA-N 0 0 408.259 3.748 40 30 HHEBRN CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000255930818 558958323 /nfs/dbraw/zinc/95/83/23/558958323.db2.gz OBOAULUDGUTZLW-UHFFFAOYSA-N 0 0 424.551 3.959 40 30 HHEBRN C=CCOc1cccc(NC(=O)CCCN(c2ccc(CC)cc2)S(C)(=O)=O)c1 ZINC000222645656 558986676 /nfs/dbraw/zinc/98/66/76/558986676.db2.gz YOXGTRVRLXGXRB-UHFFFAOYSA-N 0 0 416.543 3.999 40 30 HHEBRN C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1c(C)noc1C)C2 ZINC000585106785 559029168 /nfs/dbraw/zinc/02/91/68/559029168.db2.gz HYIVEEVMAZHVJN-QHCPKHFHSA-N 0 0 403.486 3.615 40 30 HHEBRN CN(c1ccc(F)cc1)S(=O)(=O)c1csc(C(=O)Nc2ccc(C#N)cc2)c1 ZINC000013996818 559130002 /nfs/dbraw/zinc/13/00/02/559130002.db2.gz GMXZPTVVZWPLRO-UHFFFAOYSA-N 0 0 415.471 3.836 40 30 HHEBRN C=CCO/N=C(\CCC)[C@H]1/C(=N/OCC)CC(C)(C)[C@H](C(=O)OC)/C1=N/OCC ZINC000101271680 559144362 /nfs/dbraw/zinc/14/43/62/559144362.db2.gz BOBQKXQJIKLKKE-OJWBOJFOSA-N 0 0 409.527 3.965 40 30 HHEBRN Cc1ccc(CN2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301810 559144706 /nfs/dbraw/zinc/14/47/06/559144706.db2.gz XTQLHTOZELFIFF-QZDOXPCSSA-N 0 0 420.600 3.562 40 30 HHEBRN CCCCCCCCCn1c2c(nc1N1C[C@H](C)C[C@H](C)C1)n(C)c(=O)[nH]c2=O ZINC000101462746 559147027 /nfs/dbraw/zinc/14/70/27/559147027.db2.gz ATQKPYPZVKFNNE-CALCHBBNSA-N 0 0 403.571 3.656 40 30 HHEBRN Cc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000044791838 559173355 /nfs/dbraw/zinc/17/33/55/559173355.db2.gz CVDZVDYHZHWAOW-UHFFFAOYSA-N 0 0 419.506 3.895 40 30 HHEBRN C=CCN(c1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1)S(C)(=O)=O ZINC000223924541 559187572 /nfs/dbraw/zinc/18/75/72/559187572.db2.gz DJCVLVGQGHJJND-UHFFFAOYSA-N 0 0 421.522 3.877 40 30 HHEBRN C=CCN(c1ccc(C(=O)NCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224368658 559229581 /nfs/dbraw/zinc/22/95/81/559229581.db2.gz XIXHLKPKDXKHPE-UHFFFAOYSA-N 0 0 406.507 3.998 40 30 HHEBRN C=CCN(Cc1ccc(C(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224478015 559239137 /nfs/dbraw/zinc/23/91/37/559239137.db2.gz PMNHSFSFALPRCR-UHFFFAOYSA-N 0 0 424.522 3.895 40 30 HHEBRN C=CCN(Cc1ccc(C(=O)NCCCCC)cc1)S(=O)(=O)c1ccccc1 ZINC000224472670 559239175 /nfs/dbraw/zinc/23/91/75/559239175.db2.gz WEABTWZDHCUQQT-UHFFFAOYSA-N 0 0 400.544 3.984 40 30 HHEBRN C=CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224796237 559257283 /nfs/dbraw/zinc/25/72/83/559257283.db2.gz SKMZYAPUASOYNB-UHFFFAOYSA-N 0 0 412.305 3.848 40 30 HHEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)cc1I ZINC000225016310 559267589 /nfs/dbraw/zinc/26/75/89/559267589.db2.gz NGJWRKCJCJOCEG-UHFFFAOYSA-N 0 0 420.250 3.768 40 30 HHEBRN C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225091568 559269613 /nfs/dbraw/zinc/26/96/13/559269613.db2.gz ZSHUWFFYSBSWCF-UHFFFAOYSA-N 0 0 418.471 3.770 40 30 HHEBRN C=CCNC(=S)Nc1nc(N2C[C@H](C)C[C@H](C)C2)cc(N2CCCCCC2)n1 ZINC000225925231 559272586 /nfs/dbraw/zinc/27/25/86/559272586.db2.gz TXBKKSQUSIEVOV-CALCHBBNSA-N 0 0 402.612 3.812 40 30 HHEBRN C=CCNC(=S)Nc1nc(N2Cc3ccccc3C2)cc(N2CCC[C@@H](C)C2)n1 ZINC000225924975 559272591 /nfs/dbraw/zinc/27/25/91/559272591.db2.gz SKVVZQPUNUDHOM-MRXNPFEDSA-N 0 0 408.575 3.706 40 30 HHEBRN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000000864474 559292273 /nfs/dbraw/zinc/29/22/73/559292273.db2.gz VSELOXKEURSEDR-OXQOHEQNSA-N 0 0 422.437 3.661 40 30 HHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(N(C)C)cc1 ZINC000000815891 560554595 /nfs/dbraw/zinc/55/45/95/560554595.db2.gz TVSVFLFXWQDJOI-UPNLOYSTSA-N 0 0 405.498 3.984 40 30 HHEBRN CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(F)cc1 ZINC000001431777 560558063 /nfs/dbraw/zinc/55/80/63/560558063.db2.gz QYLGFGXBFNFZNH-KGVIQGDOSA-N 0 0 407.441 3.619 40 30 HHEBRN CCc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000005027168 560623871 /nfs/dbraw/zinc/62/38/71/560623871.db2.gz YDJQNRMRHMPGAR-QFIPXVFZSA-N 0 0 409.482 3.793 40 30 HHEBRN C#CCOc1ccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000408917084 560653461 /nfs/dbraw/zinc/65/34/61/560653461.db2.gz MFYFFWNMBCQOQE-XDHOZWIPSA-N 0 0 424.434 3.852 40 30 HHEBRN COc1ccc(N=C2NC(=O)/C(=C\c3c(OC)cc(OC)cc3OC)S2)cc1 ZINC000408960755 560657556 /nfs/dbraw/zinc/65/75/56/560657556.db2.gz IOLWGDQBRXERMJ-WOJGMQOQSA-N 0 0 400.456 3.613 40 30 HHEBRN C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000409019619 560667390 /nfs/dbraw/zinc/66/73/90/560667390.db2.gz JZVFBXJTTAORNY-HMMYKYKNSA-N 0 0 402.450 3.923 40 30 HHEBRN FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(I)o1 ZINC000409038238 560668618 /nfs/dbraw/zinc/66/86/18/560668618.db2.gz OWKAEWKWTKVYOU-YPEHOIGNSA-N 0 0 404.023 3.598 40 30 HHEBRN CCOC(=O)COc1ccc(Cl)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F ZINC000409045398 560669419 /nfs/dbraw/zinc/66/94/19/560669419.db2.gz IPSCPYHBLCKNKX-TXNBCWFRSA-N 0 0 424.700 3.996 40 30 HHEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cccc(Br)c2)S1 ZINC000409092215 560675533 /nfs/dbraw/zinc/67/55/33/560675533.db2.gz TXOFDTHWXCPZIM-RAXLEYEMSA-N 0 0 424.316 3.797 40 30 HHEBRN C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC)C2=O)cc1OCC ZINC000409108991 560677576 /nfs/dbraw/zinc/67/75/76/560677576.db2.gz ZHWYBCDHOCODNS-OQLLNIDSSA-N 0 0 410.289 3.916 40 30 HHEBRN C=CCN1C(=O)N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C1=O ZINC000409145784 560684605 /nfs/dbraw/zinc/68/46/05/560684605.db2.gz RMJSTNIXICGDFL-ZROIWOOFSA-N 0 0 418.203 3.696 40 30 HHEBRN Cc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1 ZINC000409158781 560684860 /nfs/dbraw/zinc/68/48/60/560684860.db2.gz LSHUWNOZGGJUKR-ZSICUCBDSA-N 0 0 421.522 3.701 40 30 HHEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(OC)c1OC ZINC000409214511 560696479 /nfs/dbraw/zinc/69/64/79/560696479.db2.gz XWSVSSYTUXXDBW-GPLLRDDGSA-N 0 0 419.499 3.810 40 30 HHEBRN C#CCOc1ccc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1Br ZINC000409248071 560701869 /nfs/dbraw/zinc/70/18/69/560701869.db2.gz JVBCVCADIJUYKY-RVDMUPIBSA-N 0 0 410.289 3.534 40 30 HHEBRN CCN1C(=O)/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)S/C1=N/c1ccc(F)cc1 ZINC000409243884 560702853 /nfs/dbraw/zinc/70/28/53/560702853.db2.gz YNYNESPVRNVQQA-ISFSXHQYSA-N 0 0 410.474 3.640 40 30 HHEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2 ZINC000409279908 560706129 /nfs/dbraw/zinc/70/61/29/560706129.db2.gz IZQUELNYXNFEJK-UHFFFAOYSA-N 0 0 414.259 3.893 40 30 HHEBRN CN(C)c1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)o1 ZINC000409287710 560707056 /nfs/dbraw/zinc/70/70/56/560707056.db2.gz YILWVBFAXSCNGQ-UHFFFAOYSA-N 0 0 417.307 3.998 40 30 HHEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000409349316 560713411 /nfs/dbraw/zinc/71/34/11/560713411.db2.gz PSZLPMUUKAMJAL-UHFFFAOYSA-N 0 0 403.423 3.605 40 30 HHEBRN CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC ZINC000409366921 560716414 /nfs/dbraw/zinc/71/64/14/560716414.db2.gz XMDGCYVNQKWCIT-GFCCVEGCSA-N 0 0 401.850 3.824 40 30 HHEBRN Cc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1 ZINC000409377316 560718065 /nfs/dbraw/zinc/71/80/65/560718065.db2.gz GEBWUGFOZYYYDZ-LPYMAVHISA-N 0 0 417.303 3.746 40 30 HHEBRN C#CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1OC ZINC000409404773 560722039 /nfs/dbraw/zinc/72/20/39/560722039.db2.gz RABNTSGSAQWIDI-UHFFFAOYSA-N 0 0 409.445 3.966 40 30 HHEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NCCc1ccccc1 ZINC000006148511 560739780 /nfs/dbraw/zinc/73/97/80/560739780.db2.gz HSIOWJOXNGDISD-UHFFFAOYSA-N 0 0 422.554 3.803 40 30 HHEBRN CC[C@@H](C)NC(=O)[C@H]1C[C@@H](C)N(CC(=O)NC2(C#N)CCCCC2)c2ccccc21 ZINC000106171020 560741543 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CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3ccccc3/C(N)=N/O)cc2)CC1 ZINC000073633065 558986662 /nfs/dbraw/zinc/98/66/62/558986662.db2.gz WJYNZINMJNEJRA-UHFFFAOYSA-N 0 0 410.518 3.501 40 30 HHEBRN CN(C)c1ncc(CN2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)cn1 ZINC000585295453 559142169 /nfs/dbraw/zinc/14/21/69/559142169.db2.gz ZPMVHQURAPDAOU-SFHVURJKSA-N 0 0 420.546 3.737 40 30 HHEBRN CCN1C(=O)[C@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000100973267 559142361 /nfs/dbraw/zinc/14/23/61/559142361.db2.gz BTLZWDGKCFZHTG-SXXBIRCQSA-N 0 0 400.934 3.783 40 30 HHEBRN Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1ccc(OCc2ccccc2C#N)cc1 ZINC000014134615 559153100 /nfs/dbraw/zinc/15/31/00/559153100.db2.gz ZVRYQDTVUARYSL-UHFFFAOYSA-N 0 0 415.453 3.792 40 30 HHEBRN C=CCN(Cc1ccc(C(=O)NCC(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224475548 559239188 /nfs/dbraw/zinc/23/91/88/559239188.db2.gz FXJYGPUFFVKIMS-UHFFFAOYSA-N 0 0 400.544 3.758 40 30 HHEBRN C=CCN(Cc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1)S(=O)(=O)c1ccccc1 ZINC000224473792 559239259 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HHEBRN C=CCOc1c(CC=C)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OCC ZINC000409350899 560713762 /nfs/dbraw/zinc/71/37/62/560713762.db2.gz UVVLMOQRKVGBAT-UHFFFAOYSA-N 0 0 405.454 3.676 40 30 HHEBRN C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OCC)c1OC(C)C ZINC000409364529 560715211 /nfs/dbraw/zinc/71/52/11/560715211.db2.gz XKOVPJFBHJBWCE-UHFFFAOYSA-N 0 0 407.470 3.899 40 30 HHEBRN CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC ZINC000409366922 560716427 /nfs/dbraw/zinc/71/64/27/560716427.db2.gz XMDGCYVNQKWCIT-LBPRGKRZSA-N 0 0 401.850 3.824 40 30 HHEBRN COc1c(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cccc1[N+](=O)[O-] ZINC000409405504 560722101 /nfs/dbraw/zinc/72/21/01/560722101.db2.gz OAXNMHZFDMFPNJ-UHFFFAOYSA-N 0 0 400.394 3.863 40 30 HHEBRN COc1cc(OC)c(OC)cc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000409407168 560722333 /nfs/dbraw/zinc/72/23/33/560722333.db2.gz SNLOOUUXIIPIOX-UHFFFAOYSA-N 0 0 415.449 3.972 40 30 HHEBRN O=C(COc1ccc(/C=N\c2ccc(Br)cc2)cc1)NC[C@@H]1CCCO1 ZINC000100055566 560723706 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40 30 HHEBRN CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccccc1F ZINC000004742162 568419591 /nfs/dbraw/zinc/41/95/91/568419591.db2.gz VQLUNLWKGFGGOT-LRDNONRASA-N 0 0 413.470 3.681 40 30 HHEBRN C/C(=C\[C@H](O)[C@H](C)O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@@]12C ZINC000604377658 568488066 /nfs/dbraw/zinc/48/80/66/568488066.db2.gz HDGOYEAHQQCXLC-DEKZEXLOSA-N 0 0 400.559 3.713 40 30 biogenic,in-vitro HHEBRN CN(c1cccc(C(=O)Nc2ccc(CC#N)cc2)c1)S(=O)(=O)c1ccccc1 ZINC000222531097 568517533 /nfs/dbraw/zinc/51/75/33/568517533.db2.gz UFRTWHKWINRWIK-UHFFFAOYSA-N 0 0 405.479 3.830 40 30 HHEBRN CN(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224409188 568580594 /nfs/dbraw/zinc/58/05/94/568580594.db2.gz FZUKJCOEIZLLAF-UHFFFAOYSA-N 0 0 419.506 3.826 40 30 HHEBRN N#Cc1ccccc1S(=O)(=O)N1CCC2(CCn3c(-c4ccccc4)cnc32)CC1 ZINC000096080110 568687423 /nfs/dbraw/zinc/68/74/23/568687423.db2.gz JJSUQXIITRABRB-UHFFFAOYSA-N 0 0 418.522 3.548 40 30 HHEBRN 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/nfs/dbraw/zinc/92/60/89/568926089.db2.gz XXBYXBGOILPLRX-SLFFLAALSA-N 0 0 405.903 3.835 40 30 HHEBRN C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(CC)cc2)S(C)(=O)=O)c1 ZINC000220279279 568941544 /nfs/dbraw/zinc/94/15/44/568941544.db2.gz TYWHGOOUWGBZQW-INIZCTEOSA-N 0 0 402.516 3.607 40 30 HHEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)NCc2ccc(OC)cc2)CC1 ZINC000012116469 568993868 /nfs/dbraw/zinc/99/38/68/568993868.db2.gz XZBMRRQYZKMLGQ-UHFFFAOYSA-N 0 0 404.514 3.764 40 30 HHEBRN C=CCN1CCN(C(=O)C2CCC2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000019015452 569017528 /nfs/dbraw/zinc/01/75/28/569017528.db2.gz SISKFZCPIUMRNW-HSZRJFAPSA-N 0 0 403.526 3.564 40 30 HHEBRN C=CCN1CCN(C(=O)CC(C)C)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019446457 569017928 /nfs/dbraw/zinc/01/79/28/569017928.db2.gz KMWNWCWZXIYQND-QFIPXVFZSA-N 0 0 405.542 3.810 40 30 HHEBRN COC(=O)c1ccc(CSc2nc(N)c(C#N)c(Cc3ccc(F)cc3)n2)cc1 ZINC000223679775 569031066 /nfs/dbraw/zinc/03/10/66/569031066.db2.gz WICBXGYGTBCAHM-UHFFFAOYSA-N 0 0 408.458 3.739 40 30 HHEBRN N#Cc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc3C2)cc1 ZINC000026438698 569031804 /nfs/dbraw/zinc/03/18/04/569031804.db2.gz KYKDXRKQZPUBKK-VWLOTQADSA-N 0 0 420.520 3.935 40 30 HHEBRN C=CCc1cc(C(=O)N(C)Cc2nc(-c3ccc(OC)cc3OC)no2)ccc1OC ZINC000218660608 569039194 /nfs/dbraw/zinc/03/91/94/569039194.db2.gz JKNIQVZISMWDPA-UHFFFAOYSA-N 0 0 423.469 3.763 40 30 HHEBRN COc1cc(CN=Nc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000014013662 569043853 /nfs/dbraw/zinc/04/38/53/569043853.db2.gz YJHMFTLRFLJXKL-ZMOGYAJESA-N 0 0 419.485 3.874 40 30 HHEBRN CC[C@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)nc1C#N ZINC000036627843 569211180 /nfs/dbraw/zinc/21/11/80/569211180.db2.gz AGUNSHPXURJGOS-GJZGRUSLSA-N 0 0 402.520 3.844 40 30 HHEBRN CCOc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000004363041 569323295 /nfs/dbraw/zinc/32/32/95/569323295.db2.gz CPTLCECJMQKQDO-FQEVSTJZSA-N 0 0 405.450 3.835 40 30 HHEBRN C#CCOc1ccc(C[C@H]2SC(=S)N(Cc3cccnc3)C2=O)cc1Cl ZINC000006295414 569330436 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CCOC[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000252516462 569388065 /nfs/dbraw/zinc/38/80/65/569388065.db2.gz SQKZYCTXWNTZSU-XUVXKRRUSA-N 0 0 419.886 3.555 40 30 HHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1c[nH]nc1-c1ccccc1 ZINC000261365527 569413726 /nfs/dbraw/zinc/41/37/26/569413726.db2.gz SXNMBAUBRPYANM-HXUWFJFHSA-O 0 0 415.502 3.777 40 30 HHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2C=Cc1ccccc1 ZINC000261366386 569413923 /nfs/dbraw/zinc/41/39/23/569413923.db2.gz ZJHXFMBPPXYOLW-AIGDTVQASA-O 0 0 417.514 3.993 40 30 HHEBRN CCN1C(=O)/C(=C/c2cn(Cc3ccc(C#N)cc3)c3ccccc23)N(C)C1=S ZINC000039556409 571132788 /nfs/dbraw/zinc/13/27/88/571132788.db2.gz IVSQXLJQKAROJD-MTJSOVHGSA-N 0 0 400.507 3.981 40 30 HHEBRN N#Cc1cnc(Nc2cccc([C@H]3CCC[N@H+]3Cc3ccc(C(=O)[O-])cc3)n2)s1 ZINC000585294333 571305347 /nfs/dbraw/zinc/30/53/47/571305347.db2.gz PWVSOYJNHZSCSL-GOSISDBHSA-N 0 0 405.483 4.189 40 30 HHEBRN Cc1ccc(-c2nn(C(C)(C)CNC(=O)OCc3ccccc3)c(N)c2C#N)cc1 ZINC000114465265 969827971 /nfs/dbraw/zinc/82/79/71/969827971.db2.gz XDSUXNZZRJDERV-UHFFFAOYSA-N 0 0 403.486 3.974 40 30 HHEBRN COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1Cc1cccc(C#N)c1 ZINC000015707035 291250988 /nfs/dbraw/zinc/25/09/88/291250988.db2.gz SPXUNAMDJXTYLA-NRFANRHFSA-N 0 0 420.900 3.556 40 30 biogenic,in-vitro HHEBRN N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)C3CCCCC3)C2)c1 ZINC000005413561 291258585 /nfs/dbraw/zinc/25/85/85/291258585.db2.gz KBRBXKGANGOPMI-GHTZIAJQSA-N 0 0 401.510 3.913 40 30 biogenic,in-vitro HHEBRN C=CCN(Cc1ccc(C(=O)NCCCC)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224484597 518779092 /nfs/dbraw/zinc/77/90/92/518779092.db2.gz JXLCQDYPNJXPAQ-UHFFFAOYSA-N 0 0 416.543 3.602 40 30 HHEBRN C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224962000 518803324 /nfs/dbraw/zinc/80/33/24/518803324.db2.gz FCWMTCCFQJHMLY-UHFFFAOYSA-N 0 0 409.891 3.825 40 30 HHEBRN C=CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224817570 518805044 /nfs/dbraw/zinc/80/50/44/518805044.db2.gz UPBYYBHQPDKCHW-UHFFFAOYSA-N 0 0 412.851 3.647 40 30 HHEBRN CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N[C@H]1CCC[C@@]1(O)C#Cc1ccccc1 ZINC000226811179 518853801 /nfs/dbraw/zinc/85/38/01/518853801.db2.gz NMDQCJKWNROMNM-JCYRPKCISA-N 0 0 405.538 3.864 40 30 HHEBRN C=CCN1CCN(CC(=O)Nc2sc3c(c2C(=O)c2ccccc2C)CCC3)CC1 ZINC000020150857 518865580 /nfs/dbraw/zinc/86/55/80/518865580.db2.gz LLCFSPXUZSGDHA-UHFFFAOYSA-N 0 0 423.582 3.518 40 30 HHEBRN C=CCOc1cccc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)c1 ZINC000222557454 519054680 /nfs/dbraw/zinc/05/46/80/519054680.db2.gz WCDNFJJKUYFKSU-UHFFFAOYSA-N 0 0 402.516 3.745 40 30 HHEBRN CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCCCC3)nc(N)c1[C@@H]2c1ccc(O)cc1 ZINC000020635509 520265964 /nfs/dbraw/zinc/26/59/64/520265964.db2.gz IVJCRAKBLOZTMT-GOSISDBHSA-N 0 0 419.529 3.955 40 30 HHEBRN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(Br)c1O ZINC000032116949 520647796 /nfs/dbraw/zinc/64/77/96/520647796.db2.gz PMRCEBXULLEFEN-NKVSQWTQSA-N 0 0 419.279 3.721 40 30 HHEBRN CCC/C(Cl)=N/O[C@](NC(=O)Nc1cccc(F)c1)(C(=O)OC)C(F)(F)F ZINC000100228918 521658020 /nfs/dbraw/zinc/65/80/20/521658020.db2.gz ZZQPWGNQUKBVJW-YQQIGLNXSA-N 0 0 413.755 3.748 40 30 HHEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000036638702 521902824 /nfs/dbraw/zinc/90/28/24/521902824.db2.gz HMJPYOTYMAODMM-MGAXBPTHSA-N 0 0 421.371 3.641 40 30 HHEBRN CN(C)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2NC(=O)c2ccccc2)cc1 ZINC000016186417 522139284 /nfs/dbraw/zinc/13/92/84/522139284.db2.gz AFSPJDJOYZEHNK-DAFNUICNSA-N 0 0 411.465 3.615 40 30 HHEBRN COc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1 ZINC000020470052 523418218 /nfs/dbraw/zinc/41/82/18/523418218.db2.gz MSUXNJPDHBMTGT-XOBNHNQQSA-N 0 0 409.482 3.703 40 30 HHEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000032634713 523820747 /nfs/dbraw/zinc/82/07/47/523820747.db2.gz JBLMBSLTDCBJNC-QEFAFFRZSA-N 0 0 421.371 3.641 40 30 HHEBRN COc1ccc(OC)c([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000006855319 524910809 /nfs/dbraw/zinc/91/08/09/524910809.db2.gz NBIMGZHKQANRLW-QFIPXVFZSA-N 0 0 420.465 3.712 40 30 HHEBRN O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000020673915 526967706 /nfs/dbraw/zinc/96/77/06/526967706.db2.gz OMLPGDSJELUHCU-KRWDZBQOSA-N 0 0 410.905 3.978 40 30 HHEBRN O=C1CCCC2=C1[C@H](c1cccc(Cl)c1)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000020673935 526969515 /nfs/dbraw/zinc/96/95/15/526969515.db2.gz JNNSVXRJQZBJCM-KRWDZBQOSA-N 0 0 410.905 3.978 40 30 HHEBRN O=C(/C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F ZINC000095708010 527592087 /nfs/dbraw/zinc/59/20/87/527592087.db2.gz KOFHHTAACWXRFQ-OWOJBTEDSA-N 0 0 416.114 3.615 40 30 HHEBRN COC1=C(N[C@@H](C)c2ccccc2)C(=O)C(OC)=C(N[C@@H](C)c2ccccc2)C1=O ZINC000001680324 557280343 /nfs/dbraw/zinc/28/03/43/557280343.db2.gz FVUHYBRYOANHAG-HOTGVXAUSA-N 0 0 406.482 3.556 40 30 HHEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000035124860 557379374 /nfs/dbraw/zinc/37/93/74/557379374.db2.gz UDPNQCBTVHAMSP-UFFVCSGVSA-N 0 0 422.894 3.654 40 30 HHEBRN C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1 ZINC000408627809 557561200 /nfs/dbraw/zinc/56/12/00/557561200.db2.gz QDAZIFGODRHTSZ-QGZVFWFLSA-N 0 0 402.516 3.661 40 30 HHEBRN CCN(CC)c1ccc(CN=Nc2nncc(-c3ccccc3OC)n2)c(OC)c1 ZINC000005583740 557663420 /nfs/dbraw/zinc/66/34/20/557663420.db2.gz XQYUZMPXEIPVLU-OEAKJJBVSA-N 0 0 406.490 3.848 40 30 HHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000408702902 557727481 /nfs/dbraw/zinc/72/74/81/557727481.db2.gz VAKSKFCGCDOONY-HXUWFJFHSA-N 0 0 424.453 3.988 40 30 HHEBRN COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)S2)cc1 ZINC000007275625 557738837 /nfs/dbraw/zinc/73/88/37/557738837.db2.gz RTOIZKGHTZSHCX-BOPFTXTBSA-N 0 0 400.456 3.613 40 30 HHEBRN CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c1 ZINC000408719251 557762767 /nfs/dbraw/zinc/76/27/67/557762767.db2.gz 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ZINC000003094403 558748651 /nfs/dbraw/zinc/74/86/51/558748651.db2.gz QENAPYDOISCGHB-SFHVURJKSA-N 0 0 405.878 3.975 40 30 HHEBRN Cc1ccc(NC(=O)C(=O)C2=C(O)C3=C(CC2(C)C)N[C@@H]2C=CC=C[C@@H]2S3)c(C)c1 ZINC000031842114 558752926 /nfs/dbraw/zinc/75/29/26/558752926.db2.gz HTTONUYUSXNQTO-NZSAHSFTSA-N 0 0 422.550 3.837 40 30 HHEBRN C=C(C)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1scnc1C)C2 ZINC000585107539 559028065 /nfs/dbraw/zinc/02/80/65/559028065.db2.gz ZJPWYVUNHOJLPS-JOCHJYFZSA-N 0 0 405.527 3.775 40 30 HHEBRN C=C(C)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1c(C)noc1C)C2 ZINC000585106782 559029136 /nfs/dbraw/zinc/02/91/36/559029136.db2.gz HYIVEEVMAZHVJN-HSZRJFAPSA-N 0 0 403.486 3.615 40 30 HHEBRN C=CCN1C(=O)C[C@@H](c2ccccc2)C12CCN(C(=O)c1cc(C3CC3)on1)CC2 ZINC000585113180 559031120 /nfs/dbraw/zinc/03/11/20/559031120.db2.gz BPWQCZIPROAWTE-IBGZPJMESA-N 0 0 405.498 3.729 40 30 HHEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000222995343 559076237 /nfs/dbraw/zinc/07/62/37/559076237.db2.gz 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ZINC000101549933 568936388 /nfs/dbraw/zinc/93/63/88/568936388.db2.gz ROTQXHZWUZBORU-AFUMVMLFSA-N 0 0 406.486 3.523 40 30 HHEBRN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1nccs1 ZINC000006477235 568967721 /nfs/dbraw/zinc/96/77/21/568967721.db2.gz JIGRBAMTJRZJQC-UHFFFAOYSA-N 0 0 401.517 3.539 40 30 HHEBRN C=CCn1nnnc1NCc1cc(Br)ccc1OCc1ccccc1 ZINC000006856390 568968947 /nfs/dbraw/zinc/96/89/47/568968947.db2.gz QGJMRBBROPHQKB-UHFFFAOYSA-N 0 0 400.280 3.813 40 30 HHEBRN COc1ccccc1NC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C#N ZINC000035288617 569016990 /nfs/dbraw/zinc/01/69/90/569016990.db2.gz VGQQWYLDZXVPIN-UHFFFAOYSA-N 0 0 409.467 3.863 40 30 HHEBRN C=CCN1CCN(C(=O)C2CCCC2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015609 569017600 /nfs/dbraw/zinc/01/76/00/569017600.db2.gz JUHIQXKSLRMPOV-QHCPKHFHSA-N 0 0 417.553 3.954 40 30 HHEBRN C=CCc1cc([C@@H]2C[C@](C)(NC(C)=O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)cc(OCC)c1O ZINC000257324814 569059082 /nfs/dbraw/zinc/05/90/82/569059082.db2.gz WQHIJIDCLRZHNO-BCJVLEBGSA-N 0 0 415.530 3.571 40 30 HHEBRN C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)[C@H]2C[C@@H]2C)CC1 ZINC000257216871 569059112 /nfs/dbraw/zinc/05/91/12/569059112.db2.gz CWLKIBWUJHGMOD-CVDCTZTESA-N 0 0 417.553 3.858 40 30 HHEBRN C#CCOc1c(Cl)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1OC ZINC000006229834 569330078 /nfs/dbraw/zinc/33/00/78/569330078.db2.gz OYFHQSJPLFAFIS-UHFFFAOYSA-N 0 0 414.958 3.854 40 30 HHEBRN CCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccccc1C ZINC000006959465 569335977 /nfs/dbraw/zinc/33/59/77/569335977.db2.gz GDDLUUKHYIVSJS-JMIUGGIZSA-N 0 0 407.264 3.982 40 30 HHEBRN Cc1cc(C)c(C#N)c(SCc2nnnn2-c2ccc(Br)cc2)n1 ZINC000027588823 569375607 /nfs/dbraw/zinc/37/56/07/569375607.db2.gz LNFISQWMWTXVTJ-UHFFFAOYSA-N 0 0 401.293 3.601 40 30 HHEBRN CCn1c(SCC(=O)Nc2ccccc2C#N)nc2sc3c(c2c1=O)CCCC3 ZINC000408599735 569385965 /nfs/dbraw/zinc/38/59/65/569385965.db2.gz JVKPPPBHSFCYBH-UHFFFAOYSA-N 0 0 424.551 3.959 40 30 HHEBRN COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2 ZINC000008168523 569389495 /nfs/dbraw/zinc/38/94/95/569389495.db2.gz ABSNIBLKBRLOGF-UHFFFAOYSA-N 0 0 401.513 3.643 40 30 HHEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 ZINC000242437455 569402043 /nfs/dbraw/zinc/40/20/43/569402043.db2.gz CAECGPPQYXRPLD-QWFCFKBJSA-N 0 0 403.887 3.661 40 30 HHEBRN C=CCc1cc(OC)c(O[C@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013311426 569410575 /nfs/dbraw/zinc/41/05/75/569410575.db2.gz KKEKLEUWEJUCRA-SPLOXXLWSA-N 0 0 418.486 3.959 40 30 endogenous,in-man HHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(C)ccc1C ZINC000261364170 569413539 /nfs/dbraw/zinc/41/35/39/569413539.db2.gz JRBPFBLJNQSTJV-QFIPXVFZSA-O 0 0 419.530 3.945 40 30 HHEBRN Cc1nn2c(nnc3c2ccn(-c2ccccc2C#N)c3=O)c1-c1ccc(Cl)cc1 ZINC000019821560 569430664 /nfs/dbraw/zinc/43/06/64/569430664.db2.gz TWNKGLSPSMBWAG-UHFFFAOYSA-N 0 0 412.840 3.929 40 30 HHEBRN Cc1ccc(NC(=O)C[C@H]2SC(N=Nc3nc4ccccc4s3)NC2=O)cc1 ZINC000015057068 571308332 /nfs/dbraw/zinc/30/83/32/571308332.db2.gz FJUIUVWCZQQETK-OAHLLOKOSA-N 0 0 411.512 3.548 40 30 HHEBRN O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(N2CCOCC2)cc1 ZINC000006896804 960949419 /nfs/dbraw/zinc/94/94/19/960949419.db2.gz CWHNXAYDFUXBET-NLRVBDNBSA-N 0 0 410.477 3.782 40 30 HHEBRN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000032635035 518552775 /nfs/dbraw/zinc/55/27/75/518552775.db2.gz GPTJYVQKZFZVGR-OWDYHKBKSA-N 0 0 421.371 3.641 40 30 HHEBRN C=CCN(Cc1ccc(C(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224481306 518777416 /nfs/dbraw/zinc/77/74/16/518777416.db2.gz XNSNUFIEFGYBTH-UHFFFAOYSA-N 0 0 418.946 3.953 40 30 HHEBRN C=CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000224905676 518805442 /nfs/dbraw/zinc/80/54/42/518805442.db2.gz SKOQQZOMSBAAAE-UHFFFAOYSA-N 0 0 409.851 3.588 40 30 HHEBRN C=CCN(c1ccc(C(=O)N[C@H](CC)c2ccc(OC)cc2)cc1)S(C)(=O)=O ZINC000044900824 518807862 /nfs/dbraw/zinc/80/78/62/518807862.db2.gz WQBBRJAUUGEWOM-HXUWFJFHSA-N 0 0 402.516 3.528 40 30 HHEBRN C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000224721760 519036864 /nfs/dbraw/zinc/03/68/64/519036864.db2.gz BLMGLLLYHRDUOH-UHFFFAOYSA-N 0 0 409.891 3.663 40 30 HHEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000032634307 519905062 /nfs/dbraw/zinc/90/50/62/519905062.db2.gz UHKLJCLGHGZXQW-IEFMBFDVSA-N 0 0 421.371 3.785 40 30 HHEBRN CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@H]4CC3)o2)cc1 ZINC000015223940 521460333 /nfs/dbraw/zinc/46/03/33/521460333.db2.gz AWLIAFIBRXBARA-IZKNWDKVSA-N 0 0 418.449 3.654 40 30 HHEBRN CNC(=S)N(C)/N=C1/c2ccccc2N(Cc2c(Cl)cccc2Cl)C1=O ZINC000033296732 521929785 /nfs/dbraw/zinc/92/97/85/521929785.db2.gz OMLRQSQAINVHLI-JWGURIENSA-N 0 0 407.326 3.680 40 30 HHEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](F)[C@]21OCO[C@]12COCO2 ZINC000118936664 525353490 /nfs/dbraw/zinc/35/34/90/525353490.db2.gz DUZDHQGHFJXJSZ-RUTWJXLCSA-N 0 0 406.494 3.910 40 30 HHEBRN S=C1N=NC(c2ccc(Br)cc2)N1N=Cc1ccc2c(c1)OCO2 ZINC000026506211 526389510 /nfs/dbraw/zinc/38/95/10/526389510.db2.gz CIZMVTAPXWAIJE-QGMBQPNBSA-N 0 0 403.261 3.607 40 30 HHEBRN C#CCOc1c(Br)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OC ZINC000408589259 557494140 /nfs/dbraw/zinc/49/41/40/557494140.db2.gz DLOISFIAQGORQQ-RGVLZGJSSA-N 0 0 419.231 3.929 40 30 HHEBRN C=CCOc1ccc(NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1 ZINC000408627807 557561210 /nfs/dbraw/zinc/56/12/10/557561210.db2.gz QDAZIFGODRHTSZ-KRWDZBQOSA-N 0 0 402.516 3.661 40 30 HHEBRN C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 ZINC000408629823 557564765 /nfs/dbraw/zinc/56/47/65/557564765.db2.gz IOKAZGDOPJKTIE-KRWDZBQOSA-N 0 0 402.516 3.661 40 30 HHEBRN CC1(C)[C@H]2CC[C@]1(CSCCO)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 ZINC000005500138 557658216 /nfs/dbraw/zinc/65/82/16/557658216.db2.gz SENYNMYVSHHACW-AKIZTBADSA-N 0 0 408.480 3.823 40 30 HHEBRN CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c1 ZINC000408719254 557762894 /nfs/dbraw/zinc/76/28/94/557762894.db2.gz KJGDYSPZWRHRJL-ZOVQAKDCSA-N 0 0 421.452 3.639 40 30 HHEBRN O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1ccc2c(c1)OCO2 ZINC000408754992 557817049 /nfs/dbraw/zinc/81/70/49/557817049.db2.gz XQQRKNJOSXCWSI-GIDUJCDVSA-N 0 0 403.803 3.869 40 30 HHEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(CC)cccc1CC ZINC000032508040 558754712 /nfs/dbraw/zinc/75/47/12/558754712.db2.gz BSFLQTRVYQUBHR-ABUFQMGBSA-N 0 0 408.589 3.603 40 30 HHEBRN CCOC(=O)CC(N=Nc1ccccc1[N+](=O)[O-])N=Nc1ccccc1[N+](=O)[O-] ZINC000016682259 558799510 /nfs/dbraw/zinc/79/95/10/558799510.db2.gz NQWYSWLGFIQJIT-WMPBZCDFSA-N 0 0 400.351 3.966 40 30 HHEBRN C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3cccc(Br)c3)oc21 ZINC000073641786 558849694 /nfs/dbraw/zinc/84/96/94/558849694.db2.gz SVIQCWVDZNRPBE-UHFFFAOYSA-N 0 0 401.172 3.956 40 30 HHEBRN Cc1ccc(CN2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301806 559144677 /nfs/dbraw/zinc/14/46/77/559144677.db2.gz XTQLHTOZELFIFF-QSDHIIRHSA-N 0 0 420.600 3.562 40 30 HHEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101303215 559144783 /nfs/dbraw/zinc/14/47/83/559144783.db2.gz QRNQEYNAWIKFTA-SFEXGQDGSA-N 0 0 420.943 3.564 40 30 HHEBRN CCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O ZINC000101462225 559147037 /nfs/dbraw/zinc/14/70/37/559147037.db2.gz WEHIGJMLHSMARM-UHFFFAOYSA-N 0 0 409.534 3.799 40 30 HHEBRN C=CCN1C(=O)/C(=C\c2ccc3c(c2)[C@H](C)CC(C)(C)N3C(C)C)C(=O)NC1=S ZINC000223563746 559155443 /nfs/dbraw/zinc/15/54/43/559155443.db2.gz SWTMQJDGJGIIPI-PWDRBQJJSA-N 0 0 411.571 4.000 40 30 HHEBRN N/N=C(/CC[NH+]1CCCC1)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000104295731 559159975 /nfs/dbraw/zinc/15/99/75/559159975.db2.gz REFXANMNGYSZQM-XGDNCFSYSA-N 0 0 405.498 3.821 40 30 HHEBRN Cc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000044791802 559173348 /nfs/dbraw/zinc/17/33/48/559173348.db2.gz JFWVZYJTXZEBKG-UHFFFAOYSA-N 0 0 419.506 3.895 40 30 HHEBRN C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1 ZINC000223887119 559185885 /nfs/dbraw/zinc/18/58/85/559185885.db2.gz MXQUNSSCSLGFGF-UHFFFAOYSA-N 0 0 414.527 3.507 40 30 HHEBRN CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccccc1OC ZINC000005476031 559189785 /nfs/dbraw/zinc/18/97/85/559189785.db2.gz KPQHCXPHGULFDT-UHFFFAOYSA-N 0 0 405.248 3.746 40 30 HHEBRN CC(=O)O[C@H]1C[C@H]2[C@@H]3C[C@](C)(O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O ZINC000118931956 559206399 /nfs/dbraw/zinc/20/63/99/559206399.db2.gz JCHBNZUDKVSKDV-XWJOYWBISA-N 0 0 402.531 3.626 40 30 HHEBRN C=CCN(c1ccccc1C(=O)OC)S(=O)(=O)c1ccc(Br)cc1 ZINC000224727165 559254148 /nfs/dbraw/zinc/25/41/48/559254148.db2.gz KWFKYMAAVYDTEK-UHFFFAOYSA-N 0 0 410.289 3.617 40 30 HHEBRN Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(C#N)cc4)N(c4ccccc4)O[C@@H]3C2=O)cc1 ZINC000101178869 559257660 /nfs/dbraw/zinc/25/76/60/559257660.db2.gz FGUGHJWIDXEWAP-VJBWXMMDSA-N 0 0 409.445 3.918 40 30 HHEBRN C=CCNC(=S)Nc1nc(N2C[C@@H](C)C[C@H](C)C2)cc(N2CCCCCC2)n1 ZINC000225925264 559272502 /nfs/dbraw/zinc/27/25/02/559272502.db2.gz TXBKKSQUSIEVOV-IRXDYDNUSA-N 0 0 402.612 3.812 40 30 HHEBRN Cc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1 ZINC000004848896 560610465 /nfs/dbraw/zinc/61/04/65/560610465.db2.gz GNQXSGMBDVUTOI-UHFFFAOYSA-N 0 0 418.522 3.982 40 30 HHEBRN Cc1cccc2cc(C#N)c(SCC(=O)N3CCN(c4ccccc4F)CC3)nc12 ZINC000004849051 560610480 /nfs/dbraw/zinc/61/04/80/560610480.db2.gz UGZNPEKWYGMQSH-UHFFFAOYSA-N 0 0 420.513 3.995 40 30 HHEBRN C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)CC)c1ccc(Cl)cc1 ZINC000004965232 560621408 /nfs/dbraw/zinc/62/14/08/560621408.db2.gz GEPNHILDFXBKNB-MRXNPFEDSA-N 0 0 406.939 3.866 40 30 HHEBRN C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1c(F)cccc1Cl ZINC000004965255 560621422 /nfs/dbraw/zinc/62/14/22/560621422.db2.gz NEADNMYSIHFGHK-HNNXBMFYSA-N 0 0 410.902 3.615 40 30 HHEBRN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000005446062 560626325 /nfs/dbraw/zinc/62/63/25/560626325.db2.gz AAVOLQQAPNBXGV-UNMCSNQZSA-N 0 0 420.509 3.818 40 30 HHEBRN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000005446069 560626488 /nfs/dbraw/zinc/62/64/88/560626488.db2.gz KORYADLPPJZJIB-FPOVZHCZSA-N 0 0 407.466 3.761 40 30 HHEBRN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000006445952 560630551 /nfs/dbraw/zinc/63/05/51/560630551.db2.gz VIJQMEMZPBEDNI-HXUWFJFHSA-N 0 0 400.390 3.593 40 30 HHEBRN COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)c(OC)c1 ZINC000408771612 560638841 /nfs/dbraw/zinc/63/88/41/560638841.db2.gz HPJPMDPFRYHNTD-ZMOGYAJESA-N 0 0 421.453 3.611 40 30 HHEBRN CCOC(=O)c1c(Cl)c(/C=N/NC(N)=S)oc1Nc1cccc(Cl)c1 ZINC000408809759 560643879 /nfs/dbraw/zinc/64/38/79/560643879.db2.gz HYCYYKXUWZVSGR-FBCYGCLPSA-N 0 0 401.275 3.674 40 30 HHEBRN O=C(Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000408886731 560650287 /nfs/dbraw/zinc/65/02/87/560650287.db2.gz LSULTFCWFRLKSZ-SRZZPIQSSA-N 0 0 407.342 3.563 40 30 HHEBRN 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/nfs/dbraw/zinc/66/82/20/560668220.db2.gz BNVQJIKQVUJUPO-BIMFAAKUSA-N 0 0 411.071 3.892 40 30 HHEBRN C#CCN1C(=O)S/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)C1=O ZINC000409049245 560669821 /nfs/dbraw/zinc/66/98/21/560669821.db2.gz VVRLKOPINHRPRY-NTEUORMPSA-N 0 0 410.289 3.914 40 30 HHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccccc2OCC)C1=O ZINC000409052160 560670159 /nfs/dbraw/zinc/67/01/59/560670159.db2.gz INQPGFFCIANGNE-JXAWBTAJSA-N 0 0 423.490 3.947 40 30 HHEBRN C#CCOc1cc(Br)c(CN=Nc2ncccc2[N+](=O)[O-])cc1OCC ZINC000409107012 560678603 /nfs/dbraw/zinc/67/86/03/560678603.db2.gz OFJFDJAORYMUTG-RGVLZGJSSA-N 0 0 419.235 3.609 40 30 HHEBRN C=CCN1C(=O)N/C(=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)C1=O ZINC000409124127 560680756 /nfs/dbraw/zinc/68/07/56/560680756.db2.gz JGRJUCZWYIRZAJ-BOPFTXTBSA-N 0 0 400.276 3.935 40 30 HHEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccc(F)cc1 ZINC000409128835 560681413 /nfs/dbraw/zinc/68/14/13/560681413.db2.gz SOEJIZKTFHSISW-FQEVSTJZSA-N 0 0 423.440 3.869 40 30 HHEBRN CCOc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1Cl ZINC000409133492 560681983 /nfs/dbraw/zinc/68/19/83/560681983.db2.gz MSHKODKNJQHZNH-AWEZNQCLSA-N 0 0 412.269 3.856 40 30 HHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(OC)c1 ZINC000409300649 560707874 /nfs/dbraw/zinc/70/78/74/560707874.db2.gz XVTVMRLUSYXFKW-UHFFFAOYSA-N 0 0 416.275 3.621 40 30 HHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O ZINC000409302592 560708033 /nfs/dbraw/zinc/70/80/33/560708033.db2.gz FMWBRNVZZDPIOQ-UHFFFAOYSA-N 0 0 406.667 3.963 40 30 HHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-] ZINC000409302181 560708093 /nfs/dbraw/zinc/70/80/93/560708093.db2.gz HVCPMVKSCUSVLP-UHFFFAOYSA-N 0 0 415.247 3.902 40 30 HHEBRN C#CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1 ZINC000409303927 560708147 /nfs/dbraw/zinc/70/81/47/560708147.db2.gz IOJBUTPLVVJUCH-UHFFFAOYSA-N 0 0 410.271 3.616 40 30 HHEBRN CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409340864 560711287 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