smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)COC)cc1 ZINC000225660540 861238208 /nfs/dbraw/zinc/23/82/08/861238208.db2.gz GEVNDJDNWWVQHI-UFYCRDLUSA-N 0 0 389.904 3.998 40 30 GHEBRN COC[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000242548682 862966748 /nfs/dbraw/zinc/96/67/48/862966748.db2.gz LTJKCXNQXUJMGF-IPMKNSEASA-N 0 0 375.877 3.745 40 30 GHEBRN C#CCOc1ccc(C[C@@H]2SC(=O)N(Cc3ccccc3)C2=O)cc1OC ZINC000008112822 921245253 /nfs/dbraw/zinc/24/52/53/921245253.db2.gz XFKHOSUVWZNDAY-IBGZPJMESA-N 0 0 381.453 3.514 40 30 GHEBRN C#CCOc1ccc(C[C@H]2SC(=S)N(CC(C)C)C2=O)cc1OCC ZINC000006960588 918146499 /nfs/dbraw/zinc/14/64/99/918146499.db2.gz DNKZEZRUGQJCEM-QGZVFWFLSA-N 0 0 377.531 3.525 40 30 GHEBRN COc1cc(C=NNc2nc3ccccc3n2C)cc(Br)c1OC ZINC000007343333 919099959 /nfs/dbraw/zinc/09/99/59/919099959.db2.gz IBRIOJQVZRPBQS-VXLYETTFSA-N 0 0 389.253 3.799 40 30 GHEBRN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 ZINC000007798784 920158324 /nfs/dbraw/zinc/15/83/24/920158324.db2.gz LIZQLWVQBXOXLT-UHFFFAOYSA-N 0 0 394.847 3.762 40 30 GHEBRN Cc1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N(C)C)c2)o1 ZINC000100257774 231005738 /nfs/dbraw/zinc/00/57/38/231005738.db2.gz ITDXVQHVROTXJU-XSFVSMFZSA-N 0 0 375.494 3.579 40 30 GHEBRN N#CCc1ccc(NC(=S)NCc2nc(-c3ccccc3Cl)no2)cc1 ZINC000225818951 231035570 /nfs/dbraw/zinc/03/55/70/231035570.db2.gz WXQPBFLBZYIAAB-UHFFFAOYSA-N 0 0 383.864 3.943 40 30 GHEBRN O=S(=O)(N/N=C\c1ccc(Br)s1)c1ccc2ccccc2c1 ZINC000408994460 231143666 /nfs/dbraw/zinc/14/36/66/231143666.db2.gz GDCPCFWWQRSRAY-YVLHZVERSA-N 0 0 395.303 3.976 40 30 GHEBRN Cc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000409071550 231155232 /nfs/dbraw/zinc/15/52/32/231155232.db2.gz HDRBVIXAWQPZCS-JAIQZWGSSA-N 0 0 380.364 3.752 40 30 GHEBRN Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=N\O)cc1C ZINC000409268604 231188340 /nfs/dbraw/zinc/18/83/40/231188340.db2.gz WMFMMLMTMCKJMJ-OCKHKDLRSA-N 0 0 377.238 3.892 40 30 GHEBRN CN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(F)c1 ZINC000006452514 204178130 /nfs/dbraw/zinc/17/81/30/204178130.db2.gz YHTQKBXFQKAMQQ-VGLIXDPASA-N 0 0 375.400 3.555 40 30 GHEBRN CCOC(=O)C(=Cn1c2cc([N+](=O)[O-])ccc2[nH]c1=S)C(=O)c1ccccc1 ZINC000008651802 204282311 /nfs/dbraw/zinc/28/23/11/204282311.db2.gz GPYTZPJCWZTLOR-SDNWHVSQSA-N 0 0 397.412 3.894 40 30 GHEBRN N#Cc1cccc(C(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)c1 ZINC000027921034 206019734 /nfs/dbraw/zinc/01/97/34/206019734.db2.gz WCZNNHMGWSCZPL-UHFFFAOYSA-N 0 0 381.233 3.818 40 30 GHEBRN CC(=O)c1cccc(NC(=O)c2sc3nc(N)c(C#N)c(C(C)C)c3c2N)c1 ZINC000261526972 206184761 /nfs/dbraw/zinc/18/47/61/206184761.db2.gz SMCXLRJWXYCWOC-UHFFFAOYSA-N 0 0 393.472 3.911 40 30 GHEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OC(=O)c1ccccc1 ZINC000408889668 533483385 /nfs/dbraw/zinc/48/33/85/533483385.db2.gz ITOURBIDJYIGKX-WSDLNYQXSA-N 0 0 392.371 3.664 40 30 GHEBRN COc1cc(Br)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c1OC ZINC000408592175 533487747 /nfs/dbraw/zinc/48/77/47/533487747.db2.gz LJTRFFHHAIHKGH-GIJQJNRQSA-N 0 0 395.209 3.925 40 30 GHEBRN COc1ccc(OC)c(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)c1 ZINC000408753835 534223630 /nfs/dbraw/zinc/22/36/30/534223630.db2.gz QVKFICGTGKGWIJ-LICLKQGHSA-N 0 0 399.428 3.812 40 30 GHEBRN C=CCOc1cccc(NC(=O)c2ccc(NS(C)(=O)=O)c(Cl)c2)c1 ZINC000020050716 519056601 /nfs/dbraw/zinc/05/66/01/519056601.db2.gz SIEJLLJKEUPWQY-UHFFFAOYSA-N 0 0 380.853 3.529 40 30 GHEBRN CCSc1nsc(NC(=O)CN2CCC(Oc3ccc(F)cc3)CC2)n1 ZINC000019520509 521798944 /nfs/dbraw/zinc/79/89/44/521798944.db2.gz ZYLCUOYGUXLJET-UHFFFAOYSA-N 0 0 396.513 3.921 40 30 GHEBRN COc1cc(/C=N/OCC(=O)NC2CC2)ccc1OCc1ccc(Cl)cc1 ZINC000005347185 521998855 /nfs/dbraw/zinc/99/88/55/521998855.db2.gz SAEBERWSSZYMTI-SSDVNMTOSA-N 0 0 388.851 3.557 40 30 GHEBRN CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000408729390 526396061 /nfs/dbraw/zinc/39/60/61/526396061.db2.gz BESBGKQBZYPTKE-INIZCTEOSA-N 0 0 375.768 3.725 40 30 GHEBRN C=CCn1nnnc1NCc1ccc(OCc2cccc(Cl)c2)c(OC)c1 ZINC000007602041 527391910 /nfs/dbraw/zinc/39/19/10/527391910.db2.gz AMNHNZKXARVKHB-UHFFFAOYSA-N 0 0 385.855 3.712 40 30 GHEBRN CCOc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl ZINC000409353346 528170417 /nfs/dbraw/zinc/17/04/17/528170417.db2.gz JIWCCHZICLQFNS-UHFFFAOYSA-N 0 0 378.215 3.690 40 30 GHEBRN COc1c(Br)cc(Br)cc1/C=C1\C(=O)ON=C1C ZINC000096193634 570218833 /nfs/dbraw/zinc/21/88/33/570218833.db2.gz ITPNWHCIFOWONF-WTKPLQERSA-N 0 0 375.016 3.536 40 30 GHEBRN C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(OC)c(CC)c2)c1 ZINC000223752353 570327261 /nfs/dbraw/zinc/32/72/61/570327261.db2.gz AMNGNLXQZDERBN-UHFFFAOYSA-N 0 0 375.490 3.643 40 30 GHEBRN C=CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl ZINC000224017252 570345955 /nfs/dbraw/zinc/34/59/55/570345955.db2.gz UBWOFLUDLXHHEY-UHFFFAOYSA-N 0 0 385.272 3.710 40 30 GHEBRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C/N1CCOCC1)C2=O ZINC000118917962 570367653 /nfs/dbraw/zinc/36/76/53/570367653.db2.gz MBKCNWRXKQJVAT-BXEOAJGKSA-N 0 0 385.548 3.705 40 30 GHEBRN O=C1C=CC(=N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)C=C1 ZINC000026787050 570428871 /nfs/dbraw/zinc/42/88/71/570428871.db2.gz DMOXGZVZUMQMTG-ZBJSNUHESA-N 0 0 384.844 3.612 40 30 GHEBRN C=CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224756706 570430983 /nfs/dbraw/zinc/43/09/83/570430983.db2.gz VOFYAURMHJBYPX-UHFFFAOYSA-N 0 0 386.351 3.995 40 30 GHEBRN C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc(F)cc1 ZINC000224924017 570440886 /nfs/dbraw/zinc/44/08/86/570440886.db2.gz NZGQRQGTEBAVTG-UHFFFAOYSA-N 0 0 377.437 3.692 40 30 GHEBRN C=CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225020494 570449102 /nfs/dbraw/zinc/44/91/02/570449102.db2.gz ZUGMARIOLSNZHH-UHFFFAOYSA-N 0 0 397.250 3.739 40 30 GHEBRN C=CCN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225083251 570451975 /nfs/dbraw/zinc/45/19/75/570451975.db2.gz SJDNKXPTCQPQNK-UHFFFAOYSA-N 0 0 396.852 3.947 40 30 GHEBRN N#CCCn1c2ccccc2nc1-c1nonc1NC(=O)c1ccccc1Cl ZINC000004093241 570618516 /nfs/dbraw/zinc/61/85/16/570618516.db2.gz OFWNQLYBPDRVNG-UHFFFAOYSA-N 0 0 392.806 3.906 40 30 GHEBRN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccccc1C(F)(F)F ZINC000004944635 570645980 /nfs/dbraw/zinc/64/59/80/570645980.db2.gz SEJZTZMDODSOSP-LLVKDONJSA-N 0 0 395.406 3.551 40 30 GHEBRN C/N=C1/S/C(=C\c2cc(C)n(-c3ccc(OC(C)=O)cc3)c2C)C(=O)N1C ZINC000059104841 570649672 /nfs/dbraw/zinc/64/96/72/570649672.db2.gz DSEXRKMXVRXQOH-HVEIJDALSA-N 0 0 383.473 3.551 40 30 GHEBRN CC(=O)c1cccc(N=Cc2cc(Br)c(N3CCOCC3)o2)c1 ZINC000059248251 570652510 /nfs/dbraw/zinc/65/25/10/570652510.db2.gz QOJYIHREDUPVOA-YBFXNURJSA-N 0 0 377.238 3.832 40 30 GHEBRN CC[C@H](Sc1ncnc2[nH]cnc21)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000013573010 570657175 /nfs/dbraw/zinc/65/71/75/570657175.db2.gz LMVBMXUILCBXPR-LBPRGKRZSA-N 0 0 398.517 3.674 40 30 GHEBRN N=C(Cn1c2ccccc2nc1C(F)(F)F)NOC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000013640580 570663889 /nfs/dbraw/zinc/66/38/89/570663889.db2.gz BVKBMUWTEMZLNR-XQQFMLRXSA-N 0 0 394.397 3.697 40 30 GHEBRN Cn1cnnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000000879566 570679219 /nfs/dbraw/zinc/67/92/19/570679219.db2.gz YPZULNPRILJHAQ-NSHDSACASA-N 0 0 389.550 3.630 40 30 GHEBRN CCOC(=O)[C@H]1C(=O)C[C@@](O)(c2ccccc2)[C@@H](C#N)[C@H]1c1ccc(Cl)cc1 ZINC000004566118 570728590 /nfs/dbraw/zinc/72/85/90/570728590.db2.gz NCCZHVZRRIMXQV-ZJDLJICXSA-N 0 0 397.858 3.603 40 30 GHEBRN Nc1nc(N2CCCCC2)nc2c1[C@@H](c1ccccc1)C1=C(CCCC1=O)N2 ZINC000013637486 570765277 /nfs/dbraw/zinc/76/52/77/570765277.db2.gz YDAAOEKSYJTWER-KRWDZBQOSA-N 0 0 375.476 3.614 40 30 GHEBRN C=CCN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)Cc1ccsc1)C2 ZINC000585106907 570937158 /nfs/dbraw/zinc/93/71/58/570937158.db2.gz KYTRTULMUIOYHC-JOCHJYFZSA-N 0 0 390.512 3.610 40 30 GHEBRN Cc1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 ZINC000001354967 570960746 /nfs/dbraw/zinc/96/07/46/570960746.db2.gz KOYXTKZLYBFATF-UHFFFAOYSA-N 0 0 391.452 3.917 40 30 GHEBRN C#C[C@@]1(O)CCC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C ZINC000061894810 570994036 /nfs/dbraw/zinc/99/40/36/570994036.db2.gz FNLAEOVBNXMZCC-HNJVSHQKSA-N 0 0 386.532 3.894 40 30 GHEBRN CCCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1CC ZINC000007605286 837019823 /nfs/dbraw/zinc/01/98/23/837019823.db2.gz PCYJODMYSCQWHQ-UHFFFAOYSA-N 0 0 389.550 3.793 40 30 GHEBRN C#CCOC(=O)c1ccc(OCc2ccc(Br)cc2)c(OC)c1 ZINC000061345894 861396549 /nfs/dbraw/zinc/39/65/49/861396549.db2.gz YIWNDYAKWCABCB-UHFFFAOYSA-N 0 0 375.218 3.827 40 30 GHEBRN CCC[C@H](OC(=O)C(F)(F)F)C1=C(Cl)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000003071555 862169057 /nfs/dbraw/zinc/16/90/57/862169057.db2.gz RARXKXYVAQWDPT-GXSJLCMTSA-N 0 0 384.778 3.542 40 30 GHEBRN N=C(/N=C/c1cc([N+](=O)[O-])ccc1[O-])SC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000012428550 859300713 /nfs/dbraw/zinc/30/07/13/859300713.db2.gz WLHXYODDKCAAPL-FLWJTGGKSA-N 0 0 376.482 3.652 40 30 GHEBRN N#Cc1ccccc1NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)n[nH]1 ZINC000253562263 871883109 /nfs/dbraw/zinc/88/31/09/871883109.db2.gz DBTBWXQFKLNIIJ-UHFFFAOYSA-N 0 0 393.516 3.875 40 30 GHEBRN Cc1ccc(C)c(NC(=O)COc2ccc(/C=N\O)cc2Br)c1 ZINC000008369969 921696587 /nfs/dbraw/zinc/69/65/87/921696587.db2.gz BMFVHTQLKUPVKX-OCKHKDLRSA-N 0 0 377.238 3.892 40 30 GHEBRN CCOC(=O)c1ccc(N=Cc2ccc(Sc3nc[nH]n3)c([N+](=O)[O-])c2)cc1 ZINC000006535352 917151454 /nfs/dbraw/zinc/15/14/54/917151454.db2.gz VRNJIZZAXDTQDG-VXLYETTFSA-N 0 0 397.416 3.791 40 30 GHEBRN O=C(Cc1ccccc1)NCC=NOC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000016478612 230895991 /nfs/dbraw/zinc/89/59/91/230895991.db2.gz GBQHRVWDEJNVIG-ZVBGSRNCSA-N 0 0 380.231 3.887 40 30 GHEBRN CCC1N=NC(=S)N1N=Cc1ccc(OCc2cc(OC)ccc2OC)cc1 ZINC000408863640 231122305 /nfs/dbraw/zinc/12/23/05/231122305.db2.gz UAGSIPOHZNBXCO-CIAFOILYSA-N 0 0 398.488 3.608 40 30 GHEBRN CCC1N=NC(=S)N1N=Cc1cn(Cc2ccccc2C#N)c2ccccc12 ZINC000408876316 231123682 /nfs/dbraw/zinc/12/36/82/231123682.db2.gz NUNGZGMAHUPZFX-FSJBWODESA-N 0 0 386.484 3.886 40 30 GHEBRN O=C(Cn1cc(/C=N\c2ccccc2Cl)c2ccccc21)N1CCOCC1 ZINC000408963305 231137458 /nfs/dbraw/zinc/13/74/58/231137458.db2.gz YYXQYLGLAMAZCS-QRVIBDJDSA-N 0 0 381.863 3.904 40 30 GHEBRN COCCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000408931880 231133101 /nfs/dbraw/zinc/13/31/01/231133101.db2.gz RMORVPMKRMPGQJ-PQDITWEDSA-N 0 0 384.457 3.651 40 30 GHEBRN N#Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)c(F)c1 ZINC000409215774 231182644 /nfs/dbraw/zinc/18/26/44/231182644.db2.gz FCVZZHRQWXJFKQ-UHFFFAOYSA-N 0 0 381.388 3.616 40 30 GHEBRN O=C(COc1ccc(/C=N\c2ccc(Cl)c(Cl)c2)cc1)N1CCOCC1 ZINC000409248109 231187697 /nfs/dbraw/zinc/18/76/97/231187697.db2.gz JZKYGGQELCEIPW-UUYOSTAYSA-N 0 0 393.270 3.982 40 30 GHEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(OCc2ccccc2F)cc1 ZINC000409348705 231194015 /nfs/dbraw/zinc/19/40/15/231194015.db2.gz SEHRCVYMHMPUPN-UHFFFAOYSA-N 0 0 389.386 3.702 40 30 GHEBRN CSc1c(C#N)c(N)nc2c(/N=N/c3cccc(C(F)(F)F)c3)c(N)nn21 ZINC000003849249 204020500 /nfs/dbraw/zinc/02/05/00/204020500.db2.gz ZSRBDZPLISKDNE-WCWDXBQESA-N 0 0 392.370 3.921 40 30 GHEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@@]21C ZINC000004783156 204076000 /nfs/dbraw/zinc/07/60/00/204076000.db2.gz PFQNFOUXMWTIHZ-MWTXUKJESA-N 0 0 395.337 3.966 40 30 in-vitro GHEBRN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc([N+](=O)[O-])cc1O ZINC000005276867 204123223 /nfs/dbraw/zinc/12/32/23/204123223.db2.gz NJQXCFYOPNPIRJ-LSHDLFTRSA-N 0 0 387.355 3.738 40 30 GHEBRN Cn1cc([C@@H]2O[C@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)c2ccccc21 ZINC000005023499 204103099 /nfs/dbraw/zinc/10/30/99/204103099.db2.gz AVJVADVFLYYSHX-OSZJIOELSA-N 0 0 385.427 3.687 40 30 GHEBRN COC(=O)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000005809755 204153426 /nfs/dbraw/zinc/15/34/26/204153426.db2.gz NNSMQURZKUOLIF-OZNQKUEASA-N 0 0 389.451 3.518 40 30 GHEBRN CC(C)C(=O)N1N=C2CCCC[C@H]2[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000005481666 204134354 /nfs/dbraw/zinc/13/43/54/204134354.db2.gz VISPEFMAVYIQRR-LDYMZIIASA-N 0 0 378.288 3.552 40 30 GHEBRN CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cccc(C)c1 ZINC000016960126 204604159 /nfs/dbraw/zinc/60/41/59/204604159.db2.gz OZEJASWUVVNAIB-UHFFFAOYSA-N 0 0 377.473 3.876 40 30 GHEBRN O=C(CCCCCCC(=O)Nc1ccccc1C(=O)NO)Nc1ccccc1 ZINC000028135855 204867604 /nfs/dbraw/zinc/86/76/04/204867604.db2.gz WRXIPQCKJYKVSR-UHFFFAOYSA-N 0 0 383.448 3.723 40 30 GHEBRN C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 ZINC000001378525 205712703 /nfs/dbraw/zinc/71/27/03/205712703.db2.gz SBOSMJHVWSRGAE-LJQANCHMSA-N 0 0 398.532 3.665 40 30 GHEBRN N#Cc1cccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccccc3)no2)c1 ZINC000015675512 205903033 /nfs/dbraw/zinc/90/30/33/205903033.db2.gz LBYGTFZUKACWPX-FQEVSTJZSA-N 0 0 382.427 3.631 40 30 biogenic,in-vitro GHEBRN CC(=O)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)c(C#N)c1 ZINC000225677581 206065075 /nfs/dbraw/zinc/06/50/75/206065075.db2.gz JSEQIHISIGZCRU-UHFFFAOYSA-N 0 0 393.399 3.842 40 30 GHEBRN COc1ccc2c(c1)c(/C=C1\S/C(=N\c3cccnc3)NC1=O)c(C)n2C ZINC000008990517 206224706 /nfs/dbraw/zinc/22/47/06/206224706.db2.gz ZIDYJZDPEXSHJJ-ZDLGFXPLSA-N 0 0 378.457 3.782 40 30 GHEBRN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cccc(OCc3ccccc3)c1)[C@H]1C=C[C@@H]2CC1 ZINC000006829528 220968943 /nfs/dbraw/zinc/96/89/43/220968943.db2.gz VGGZQNVGFUANKB-WLXWMWPUSA-N 0 0 386.451 3.797 40 30 GHEBRN C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000175487251 533236259 /nfs/dbraw/zinc/23/62/59/533236259.db2.gz CZMXASCMGYURCC-CYBMUJFWSA-N 0 0 383.473 3.752 40 30 GHEBRN COc1ccc(OC)c(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)c1 ZINC000408846089 534223614 /nfs/dbraw/zinc/22/36/14/534223614.db2.gz IJHDWNVPBCYIER-WQRHYEAKSA-N 0 0 384.457 3.912 40 30 GHEBRN COC(=O)c1ccccc1/N=C\c1ccc(O)c(I)c1 ZINC000408966002 534286909 /nfs/dbraw/zinc/28/69/09/534286909.db2.gz YNMVATXAWBIJJI-MFOYZWKCSA-N 0 0 381.169 3.534 40 30 GHEBRN CC(=CC(=O)Nc1ccccc1Cl)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016953153 518473422 /nfs/dbraw/zinc/47/34/22/518473422.db2.gz KXUHAGURQZSYPZ-VXLYETTFSA-N 0 0 391.771 3.973 40 30 GHEBRN C=CCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(SC)cc1 ZINC000224979732 518813038 /nfs/dbraw/zinc/81/30/38/518813038.db2.gz MEZYZEJTIAXKRS-UHFFFAOYSA-N 0 0 379.503 3.807 40 30 GHEBRN C=CCOc1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)cc1 ZINC000022516196 519039165 /nfs/dbraw/zinc/03/91/65/519039165.db2.gz OHJFMNNSMGDJHG-UHFFFAOYSA-N 0 0 380.853 3.529 40 30 GHEBRN CCCCCCCN(CC)C(=O)CC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 ZINC000077301600 520051888 /nfs/dbraw/zinc/05/18/88/520051888.db2.gz AJYZQCZASWLBGI-IBGZPJMESA-N 0 0 398.569 3.691 40 30 in-vitro GHEBRN CCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(=O)SCCOC)[C@@H]1CC ZINC000100086541 520543856 /nfs/dbraw/zinc/54/38/56/520543856.db2.gz DMVMFYWYJCPZGS-INIZCTEOSA-N 0 0 389.517 3.770 40 30 in-vitro GHEBRN CC1=CC(=O)C(C(C)C)=C/C1=N\OS(=O)(=O)c1ccc(Br)cc1 ZINC000016779873 520850877 /nfs/dbraw/zinc/85/08/77/520850877.db2.gz BHRMHMMONGYOJB-OBGWFSINSA-N 0 0 398.278 3.622 40 30 GHEBRN CCCCc1ccc(/N=C2\c3ccccc3N(CN3CCOCC3)C2=O)cc1 ZINC000019797503 521269225 /nfs/dbraw/zinc/26/92/25/521269225.db2.gz QBYAKQPQDGIXRD-ZNTNEXAZSA-N 0 0 377.488 3.786 40 30 GHEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Cl)c1 ZINC000409286151 534650343 /nfs/dbraw/zinc/65/03/43/534650343.db2.gz VVUUTUUQEGZIBG-UHFFFAOYSA-N 0 0 392.640 3.709 40 30 GHEBRN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(C)C)ccc1O ZINC000005444134 522953520 /nfs/dbraw/zinc/95/35/20/522953520.db2.gz OVPSESPSUPGEOV-IBGZPJMESA-N 0 0 381.428 3.635 40 30 GHEBRN COc1cc([C@H]2C(C(C)=O)C(C)=Nc3nc4ccccc4n32)cc(OC)c1O ZINC000020797162 522957377 /nfs/dbraw/zinc/95/73/77/522957377.db2.gz UJWZQZLEKFHRSV-IBGZPJMESA-N 0 0 379.416 3.637 40 30 GHEBRN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013372248 526095044 /nfs/dbraw/zinc/09/50/44/526095044.db2.gz VLEOLWURHUNZFV-NKVSQWTQSA-N 0 0 379.376 3.572 40 30 GHEBRN C#CCOc1c(Cl)cc(-c2c(C#N)c(N)nc3c2CCCC3)cc1OCC ZINC000408813031 527086106 /nfs/dbraw/zinc/08/61/06/527086106.db2.gz DFZUCNVEHCQSLE-UHFFFAOYSA-N 0 0 381.863 3.976 40 30 GHEBRN C#CCOc1cc(Br)c(/C=N/OCc2ccccc2C#N)cc1OC ZINC000408592123 527087665 /nfs/dbraw/zinc/08/76/65/527087665.db2.gz LCXIPRRFCWDTBM-WSDLNYQXSA-N 0 0 399.244 3.892 40 30 GHEBRN C=CCn1c(Sc2ccc([N+](=O)[O-])cc2C=O)nnc1-c1ccccc1O ZINC000408604014 527347189 /nfs/dbraw/zinc/34/71/89/527347189.db2.gz IBJLBBTZMSJQJJ-UHFFFAOYSA-N 0 0 382.401 3.709 40 30 GHEBRN CCOC(=O)c1c(/N=C\c2ccc3c(c2)n(C)c(=O)n3C)sc2c1CCCC2 ZINC000409078831 528116806 /nfs/dbraw/zinc/11/68/06/528116806.db2.gz DHTQIXYLNLWFOC-UUYOSTAYSA-N 0 0 397.500 3.745 40 30 GHEBRN CCOC(=O)c1cnc2c(C#N)c(-c3ccc(Br)cc3)nn2c1C ZINC000408927758 528305689 /nfs/dbraw/zinc/30/56/89/528305689.db2.gz XSARRYDOKMKAEW-UHFFFAOYSA-N 0 0 385.221 3.516 40 30 GHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)[nH]c1C ZINC000409305697 528756665 /nfs/dbraw/zinc/75/66/65/528756665.db2.gz WSQXEBZDQUAGBB-UHFFFAOYSA-N 0 0 387.281 3.939 40 30 GHEBRN Cc1ccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3Cc3cccc(C#N)c3)n2)cc1 ZINC000015675550 560095011 /nfs/dbraw/zinc/09/50/11/560095011.db2.gz KXLPFXWQUFZQPP-NRFANRHFSA-N 0 0 396.454 3.939 40 30 biogenic,in-vitro GHEBRN COc1cc([C@H]2c3cc4c(cc3OC(C)=C2C(C)=O)OCO4)cc(OC)c1O ZINC000001591351 570265668 /nfs/dbraw/zinc/26/56/68/570265668.db2.gz ZISXMEHFVLOADF-FQEVSTJZSA-N 0 0 384.384 3.525 40 30 GHEBRN COc1ccccc1OCc1nc(SCc2ccccc2)nc(N)c1C#N ZINC000223690921 570324139 /nfs/dbraw/zinc/32/41/39/570324139.db2.gz RTTNZUUCLMZMCV-UHFFFAOYSA-N 0 0 378.457 3.810 40 30 GHEBRN COc1cccc(OCc2nc(SCc3ccc(F)cc3)nc(N)c2C#N)c1 ZINC000223693232 570324218 /nfs/dbraw/zinc/32/42/18/570324218.db2.gz QDUDHJIKHDFKQO-UHFFFAOYSA-N 0 0 396.447 3.949 40 30 GHEBRN C[C@@H](OCCO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)[C@@H](C)[C@]12C ZINC000118922818 570368093 /nfs/dbraw/zinc/36/80/93/570368093.db2.gz QYNFANMFCUHLFE-SPOIKQOPSA-N 0 0 390.564 3.749 40 30 GHEBRN C=C(C)COc1cccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c1 ZINC000219784131 570373508 /nfs/dbraw/zinc/37/35/08/570373508.db2.gz SRJLSEJVIYQYRO-LJQANCHMSA-N 0 0 394.471 3.803 40 30 GHEBRN C=CCNC(=O)c1cc(N(C)S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl ZINC000224345038 570395473 /nfs/dbraw/zinc/39/54/73/570395473.db2.gz YSLNCBJWZCHHOC-UHFFFAOYSA-N 0 0 399.299 3.734 40 30 GHEBRN CCCCC/C=C\C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC(CO)CO ZINC000027646786 570438063 /nfs/dbraw/zinc/43/80/63/570438063.db2.gz JGKIBUMNHSZUSL-ULLTVHSUSA-N 0 0 390.520 3.817 40 30 in-vitro GHEBRN C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(CC)cc2)cc1)S(C)(=O)=O ZINC000225062888 570450482 /nfs/dbraw/zinc/45/04/82/570450482.db2.gz CLXAFHGWTCCBJN-INIZCTEOSA-N 0 0 386.517 3.692 40 30 GHEBRN C=CCN(c1ccc(OCC)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225074760 570450753 /nfs/dbraw/zinc/45/07/53/570450753.db2.gz MKCNAHDEIOCGKV-UHFFFAOYSA-N 0 0 376.434 3.683 40 30 GHEBRN CCc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000000795038 570482372 /nfs/dbraw/zinc/48/23/72/570482372.db2.gz ZXOJHURQNJGYEP-LPHOPBHVSA-N 0 0 381.428 3.599 40 30 GHEBRN CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(C)c(C)c(C)c3C#N)C2=O)cc1 ZINC000100587637 570516691 /nfs/dbraw/zinc/51/66/91/570516691.db2.gz XSONSJBGLFWHLS-GOSISDBHSA-N 0 0 395.484 3.701 40 30 GHEBRN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000059484514 570658246 /nfs/dbraw/zinc/65/82/46/570658246.db2.gz FLZOSLDFLIYARU-LQDNNDEMSA-N 0 0 385.463 3.564 40 30 GHEBRN COc1ccccc1[C@H]1C2C(=O)C[C@H](c3ccco3)CC2=Nc2nc(C)nn21 ZINC000008559775 570771373 /nfs/dbraw/zinc/77/13/73/570771373.db2.gz POTOFOVMNLQOIP-XCLFUZPHSA-N 0 0 376.416 3.604 40 30 GHEBRN N#C[C@H](C(=O)c1ccc(C(F)(F)F)cc1)c1nnnn1-c1ccc(Cl)cc1 ZINC000016400663 570924011 /nfs/dbraw/zinc/92/40/11/570924011.db2.gz YASCGPMERQVYEQ-CQSZACIVSA-N 0 0 391.740 3.825 40 30 GHEBRN CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=N\c1ccc(N(CC)CC)cc1 ZINC000016678505 570930775 /nfs/dbraw/zinc/93/07/75/570930775.db2.gz CTCPFZFLIMLZCC-NMWGTECJSA-N 0 0 392.459 3.571 40 30 GHEBRN COc1ccc([C@H]2CCCN2CC(=O)Nc2nnc(C3CC3)s2)cc1OC ZINC000019658594 571024790 /nfs/dbraw/zinc/02/47/90/571024790.db2.gz NLDMOPYACGVEKP-CQSZACIVSA-N 0 0 388.493 3.858 40 30 GHEBRN COc1cc(C=Nn2c(C)n[nH]c2=S)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000017649485 853638799 /nfs/dbraw/zinc/63/87/99/853638799.db2.gz XYGFQVKOLDELDU-VXLYETTFSA-N 0 0 399.432 3.627 40 30 GHEBRN N#CC1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000218385517 862680600 /nfs/dbraw/zinc/68/06/00/862680600.db2.gz FECUZVSYGSPPAZ-HZPDHXFCSA-N 0 0 377.252 3.967 40 30 GHEBRN COc1ccc(C)cc1/N=C1/NC(=O)/C(=C/c2cc3c(cc2C)OCO3)S1 ZINC000005531251 856593690 /nfs/dbraw/zinc/59/36/90/856593690.db2.gz VCOIZKKQWNLXEZ-NVMNQCDNSA-N 0 0 382.441 3.932 40 30 GHEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(OC)c1 ZINC000006438712 856599008 /nfs/dbraw/zinc/59/90/08/856599008.db2.gz FGAOXBPLAWGKDX-LSHDLFTRSA-N 0 0 395.887 3.885 40 30 GHEBRN COC[C@@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218392873 895512483 /nfs/dbraw/zinc/51/24/83/895512483.db2.gz LTJKCXNQXUJMGF-FHWLQOOXSA-N 0 0 375.877 3.745 40 30 GHEBRN COC[C@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218426674 895584780 /nfs/dbraw/zinc/58/47/80/895584780.db2.gz OCDWQEYIJOLGSI-CEXWTWQISA-N 0 0 375.877 3.745 40 30 GHEBRN N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1 ZINC000409158735 231172711 /nfs/dbraw/zinc/17/27/11/231172711.db2.gz YUMCYJCNJIKRJK-LZYBPNLTSA-N 0 0 397.843 3.887 40 30 GHEBRN N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 ZINC000409235319 231185907 /nfs/dbraw/zinc/18/59/07/231185907.db2.gz BEJJKROPFXRKMG-CXUHLZMHSA-N 0 0 397.843 3.887 40 30 GHEBRN N#Cc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1 ZINC000409340196 231192770 /nfs/dbraw/zinc/19/27/70/231192770.db2.gz SAANUGZTAJNAHI-OQLLNIDSSA-N 0 0 399.884 3.758 40 30 GHEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccccn3)sc2C1 ZINC000006063284 204163242 /nfs/dbraw/zinc/16/32/42/204163242.db2.gz DKFQSTYBELABQS-ZDUSSCGKSA-N 0 0 397.500 3.961 40 30 GHEBRN Cc1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000035311881 204166647 /nfs/dbraw/zinc/16/66/47/204166647.db2.gz WKZAFTIJFXWPDE-UHFFFAOYSA-N 0 0 377.425 3.874 40 30 GHEBRN Cc1ccc(S(=O)(=O)N=C2Nc3ccccc3[C@H](c3ccccc3)N2)cc1 ZINC000005588012 204141804 /nfs/dbraw/zinc/14/18/04/204141804.db2.gz QYNUTHJHYAGNCD-FQEVSTJZSA-N 0 0 377.469 3.844 40 30 GHEBRN CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1 ZINC000005640215 204144732 /nfs/dbraw/zinc/14/47/32/204144732.db2.gz NUPVWGSCBGFBDF-FBMGVBCBSA-N 0 0 381.295 3.850 40 30 GHEBRN CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1F ZINC000015932380 205358021 /nfs/dbraw/zinc/35/80/21/205358021.db2.gz YWVHZLCVIQIBAA-FQEVSTJZSA-N 0 0 378.403 3.834 40 30 GHEBRN CC(C)Cc1nc2sc3c(c2c(=O)n1/N=C/c1cccnc1)CC(C)(C)OC3 ZINC000000849852 205698355 /nfs/dbraw/zinc/69/83/55/205698355.db2.gz QFDFLLLXDZGYGS-FOKLQQMPSA-N 0 0 396.516 3.785 40 30 GHEBRN Cc1cccnc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1 ZINC000026532262 206001404 /nfs/dbraw/zinc/00/14/04/206001404.db2.gz GPDOCEJHEZYVPP-IBGZPJMESA-N 0 0 386.407 3.879 40 30 GHEBRN COc1cc(Br)cc(C=NNc2ccc([N+](=O)[O-])cc2)c1OC ZINC000408910649 533488032 /nfs/dbraw/zinc/48/80/32/533488032.db2.gz LDRCPBMVPFYPRM-MFOYZWKCSA-N 0 0 380.198 3.821 40 30 GHEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccccc1F ZINC000409352506 534147370 /nfs/dbraw/zinc/14/73/70/534147370.db2.gz CZSGFLIFBRLYAC-UHFFFAOYSA-N 0 0 376.391 3.531 40 30 GHEBRN C=CCN1CCN(C(=O)CC(C)C)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000072351858 518859405 /nfs/dbraw/zinc/85/94/05/518859405.db2.gz IYTUPUJXZPUUEL-JOCHJYFZSA-N 0 0 391.515 3.563 40 30 GHEBRN C=CCN1CCN(C(=O)CC)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O ZINC000019498922 518861305 /nfs/dbraw/zinc/86/13/05/518861305.db2.gz RVCUMBWDNWYADP-JOCHJYFZSA-N 0 0 376.500 3.779 40 30 GHEBRN CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C ZINC000118928810 519758069 /nfs/dbraw/zinc/75/80/69/519758069.db2.gz GBEMDSZXTFIZDP-MHYDGWTMSA-N 0 0 388.504 3.992 40 30 GHEBRN CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000013716363 521868140 /nfs/dbraw/zinc/86/81/40/521868140.db2.gz LWTFILGQRJXBIZ-FQEVSTJZSA-N 0 0 399.516 3.553 40 30 GHEBRN COc1ccc([C@@]2(C)NC(=O)N(N=Cc3cc(C)n(CC(C)C)c3C)C2=O)cc1 ZINC000008407925 525283918 /nfs/dbraw/zinc/28/39/18/525283918.db2.gz KSKZTULKYOACNF-YVABFXQFSA-N 0 0 396.491 3.571 40 30 GHEBRN Cc1nn(-c2ccccc2)c(N)c1NNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000096305890 525551995 /nfs/dbraw/zinc/55/19/95/525551995.db2.gz XGZLIDDCLLHEFR-WEWYWERJSA-N 0 0 392.341 3.772 40 30 GHEBRN N#CC(C(=O)CCC(=O)NCCc1ccccc1)c1nc2ccccc2s1 ZINC000006574992 526504727 /nfs/dbraw/zinc/50/47/27/526504727.db2.gz DDILFQVJQVUPOH-MRXNPFEDSA-N 0 0 377.469 3.612 40 30 GHEBRN C#CCN1C(=O)S/C(=C/c2ccc(N(CC)CC)c(Br)c2)C1=O ZINC000408916734 526915550 /nfs/dbraw/zinc/91/55/50/526915550.db2.gz GRFMCLIAEBSEIL-RVDMUPIBSA-N 0 0 393.306 3.965 40 30 GHEBRN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC=C)C2=O)cc1OCC ZINC000409107944 527087151 /nfs/dbraw/zinc/08/71/51/527087151.db2.gz YQECHACGNHWJRZ-RVDMUPIBSA-N 0 0 377.849 3.973 40 30 GHEBRN C#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000409405100 527099975 /nfs/dbraw/zinc/09/99/75/527099975.db2.gz SQZKNBRKNINFOE-UHFFFAOYSA-N 0 0 379.419 3.958 40 30 GHEBRN CC(C)OC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1 ZINC000409187829 527796809 /nfs/dbraw/zinc/79/68/09/527796809.db2.gz UTVARRAEQIZMDE-PDGQHHTCSA-N 0 0 396.468 3.909 40 30 GHEBRN CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccco1 ZINC000408708486 528129589 /nfs/dbraw/zinc/12/95/89/528129589.db2.gz IPBOOFMLWDTLIK-UHFFFAOYSA-N 0 0 399.491 3.625 40 30 GHEBRN CCOc1cc(Br)c(CN=Nc2ncccc2[N+](=O)[O-])cc1OC ZINC000409105745 528201024 /nfs/dbraw/zinc/20/10/24/528201024.db2.gz KHNUBHRKEBKVAE-GIJQJNRQSA-N 0 0 395.213 3.606 40 30 GHEBRN CCOc1ccc(-c2ccc(C=Nn3c(=O)[nH]c4ccccc4c3=O)o2)cc1 ZINC000409342346 528351498 /nfs/dbraw/zinc/35/14/98/528351498.db2.gz BMVSCFJYHCOCLA-UHFFFAOYSA-N 0 0 375.384 3.643 40 30 GHEBRN CC/N=C1/S/C(=C/c2ccc(N(C)C)c(Br)c2)C(=O)N1CC ZINC000408930243 528830021 /nfs/dbraw/zinc/83/00/21/528830021.db2.gz UNSUIYUXELCUSE-WVTXTPTHSA-N 0 0 382.327 3.827 40 30 GHEBRN CC(=O)Nc1ccc(Nc2cc(-c3ccccc3)nc(N[C@H](C)CO)n2)cc1 ZINC000328999231 570211186 /nfs/dbraw/zinc/21/11/86/570211186.db2.gz JUZONJDMNSPMDW-CQSZACIVSA-N 0 0 377.448 3.710 40 30 GHEBRN C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCC ZINC000223266727 570242539 /nfs/dbraw/zinc/24/25/39/570242539.db2.gz RSKOSQVJWZXUPP-QFIPXVFZSA-N 0 0 394.515 3.737 40 30 GHEBRN COC1=C(Nc2ccccc2C)C(=O)C(OC)=C(Nc2ccccc2C)C1=O ZINC000001680330 570267385 /nfs/dbraw/zinc/26/73/85/570267385.db2.gz KOBVMHWSQAZBLM-UHFFFAOYSA-N 0 0 378.428 3.695 40 30 GHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cccc(O)c1Cl ZINC000261363101 570281153 /nfs/dbraw/zinc/28/11/53/570281153.db2.gz GANWZBKNRZWRRJ-QGZVFWFLSA-O 0 0 399.883 3.746 40 30 GHEBRN C=CCNc1nc(-c2ccccn2)nc2c1CCN(Cc1ccc(F)cc1)C2 ZINC000019016083 570282066 /nfs/dbraw/zinc/28/20/66/570282066.db2.gz RWXGDSOEHTYXKH-UHFFFAOYSA-N 0 0 375.451 3.834 40 30 GHEBRN COc1ccc(-c2ccc(/C=N/NCc3ccccc3OC)o2)c([N+](=O)[O-])c1 ZINC000020761822 570282276 /nfs/dbraw/zinc/28/22/76/570282276.db2.gz BAOHBRBRCHMGGT-LPYMAVHISA-N 0 0 381.388 3.996 40 30 GHEBRN CCCCCCCC[C@H](C(=O)OCC)N1C(=O)c2ccccc2S1(=O)=O ZINC000104377859 570302203 /nfs/dbraw/zinc/30/22/03/570302203.db2.gz YWJNGQZJZZJQAS-MRXNPFEDSA-N 0 0 381.494 3.513 40 30 GHEBRN C=CCN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225039773 570449071 /nfs/dbraw/zinc/44/90/71/570449071.db2.gz JXZCFPJLEQOVHG-UHFFFAOYSA-N 0 0 376.434 3.763 40 30 GHEBRN C=CCOc1cccc(NC(=S)NCc2ccc(CN3CCCC3=O)cc2)c1 ZINC000225650840 570457063 /nfs/dbraw/zinc/45/70/63/570457063.db2.gz RNDRQVJKBOLNDT-UHFFFAOYSA-N 0 0 395.528 3.860 40 30 GHEBRN C=CCOc1cccc(NC(=S)NCc2cccc(N3CCCC3=O)c2)c1 ZINC000225647226 570457284 /nfs/dbraw/zinc/45/72/84/570457284.db2.gz NVKOYZFWIMLLPV-UHFFFAOYSA-N 0 0 381.501 3.865 40 30 GHEBRN C=CCn1c(SCC(=O)Nc2ccccc2F)nc2sc(C)cc2c1=O ZINC000000784841 570481106 /nfs/dbraw/zinc/48/11/06/570481106.db2.gz CRGIVQWJGXLXSM-UHFFFAOYSA-N 0 0 389.477 3.822 40 30 GHEBRN COc1cc2c(cc1OC)N(C1CSC1)C(=O)C2=NNc1cc(C)ccc1C ZINC000223735723 570482167 /nfs/dbraw/zinc/48/21/67/570482167.db2.gz PJTFITNWKZQXOR-ATJXCDBQSA-N 0 0 397.500 3.599 40 30 GHEBRN COc1cc2c(cc1OC)N(C1CSC1)C(=O)C2=NNc1ccc(C)c(C)c1 ZINC000223735386 570482270 /nfs/dbraw/zinc/48/22/70/570482270.db2.gz VZSGPZWKEBNOQN-ATJXCDBQSA-N 0 0 397.500 3.599 40 30 GHEBRN CC1=C(Br)C(=O)C(C(C)C)=CC1=NS(=O)(=O)c1ccccc1 ZINC000015224720 570885912 /nfs/dbraw/zinc/88/59/12/570885912.db2.gz MNEAKANPDLXBBQ-NBVRZTHBSA-N 0 0 382.279 3.650 40 30 GHEBRN O=C(ON1C(=O)c2cccc3c(Cl)ccc(c32)C1=O)c1cccc([N+](=O)[O-])c1 ZINC000138834245 855294652 /nfs/dbraw/zinc/29/46/52/855294652.db2.gz PWEJQMGXLXIUFP-UHFFFAOYSA-N 0 0 396.742 3.769 40 30 GHEBRN Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cccc(F)c2)c1C ZINC000033737106 856606637 /nfs/dbraw/zinc/60/66/37/856606637.db2.gz BYNYHKVOBDJZDK-UFFVCSGVSA-N 0 0 377.383 3.958 40 30 GHEBRN C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(C)C(C)(C)C[C@H]3C)C(=O)NC1=S ZINC000208224013 856638588 /nfs/dbraw/zinc/63/85/88/856638588.db2.gz NOJXCJJHMRZOSS-RQNDZEIBSA-N 0 0 397.544 3.530 40 30 GHEBRN CCC[NH+]=C(CCC)C1=C([O-])[C@@H](C(=O)OCC)[C@@H](C[C@H](C)SCC)CC1=O ZINC000254498816 872350244 /nfs/dbraw/zinc/35/02/44/872350244.db2.gz SDEDOURAMKIHON-UJFCQIQXSA-N 0 0 397.581 3.909 40 30 GHEBRN Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(C#N)cc1F ZINC000008336307 921696623 /nfs/dbraw/zinc/69/66/23/921696623.db2.gz VAZGTLASEGITNC-UHFFFAOYSA-N 0 0 391.196 3.564 40 30 GHEBRN C#CCOc1ccc(Br)cc1C=NN=c1[nH]c2ccccc2n1C ZINC000007343314 919100754 /nfs/dbraw/zinc/10/07/54/919100754.db2.gz HTWKSLJNOPQXAU-UDWIEESQSA-N 0 0 383.249 3.794 40 30 GHEBRN Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C#N)o2)cc1 ZINC000010475567 924186715 /nfs/dbraw/zinc/18/67/15/924186715.db2.gz OUXKBCWYWFQWLG-UHFFFAOYSA-N 0 0 380.429 3.560 40 30 GHEBRN NC(=S)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000408889411 231124556 /nfs/dbraw/zinc/12/45/56/231124556.db2.gz GJLZKPGZKQAJQS-UFWORHAWSA-N 0 0 398.713 3.849 40 30 GHEBRN O=C(COc1ccc(/C=N\O)cc1Br)Nc1ccccc1Cl ZINC000409267365 231188178 /nfs/dbraw/zinc/18/81/78/231188178.db2.gz VFAKFMFXLGXAEC-LSCVHKIXSA-N 0 0 383.629 3.928 40 30 GHEBRN NC(=S)N/N=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 ZINC000409383885 231198573 /nfs/dbraw/zinc/19/85/73/231198573.db2.gz NHOVSADYOBRZOZ-UFWORHAWSA-N 0 0 398.713 3.849 40 30 GHEBRN CCOC(=O)C(=Cn1c2cc([N+](=O)[O-])ccc2[nH]c1=S)C(=O)c1ccccc1 ZINC000005734028 204148816 /nfs/dbraw/zinc/14/88/16/204148816.db2.gz GPYTZPJCWZTLOR-KAMYIIQDSA-N 0 0 397.412 3.894 40 30 GHEBRN CCOc1ccc2nc(NCCNC(=O)Nc3ccc(F)cc3)c(C#N)cc2c1 ZINC000035311788 204166922 /nfs/dbraw/zinc/16/69/22/204166922.db2.gz QUFJOHPNAHUAHB-UHFFFAOYSA-N 0 0 393.422 3.878 40 30 GHEBRN COc1ccc(OC)c(/C=N\N=C2/C(=O)Nc3c2cc(Cl)cc3Cl)c1 ZINC000005665105 204146075 /nfs/dbraw/zinc/14/60/75/204146075.db2.gz XOSPQIUARCHGCG-ZBKNUEDVSA-N 0 0 378.215 3.786 40 30 GHEBRN Cc1ccc(S(=O)(=O)NN=C2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-] ZINC000004907243 205756547 /nfs/dbraw/zinc/75/65/47/205756547.db2.gz JSTCQFKNPNBLIP-UHFFFAOYSA-N 0 0 393.424 3.615 40 30 GHEBRN C#CCOc1ccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000002946261 206035730 /nfs/dbraw/zinc/03/57/30/206035730.db2.gz SBDZMNPEPGTZAC-PDGQHHTCSA-N 0 0 394.408 3.843 40 30 GHEBRN CC(=O)Oc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)c(C#N)c1 ZINC000225778015 206075641 /nfs/dbraw/zinc/07/56/41/206075641.db2.gz KKGIYDBSSFMQAJ-UHFFFAOYSA-N 0 0 398.846 3.824 40 30 GHEBRN COc1ccc(C(=O)Oc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2)cc1 ZINC000408892308 533353662 /nfs/dbraw/zinc/35/36/62/533353662.db2.gz HYRFPPFPACKGJT-WSDLNYQXSA-N 0 0 392.371 3.664 40 30 GHEBRN COc1c(O)ccc(/C=C2\SC(=Nc3cc(C)ccc3C)NC2=O)c1[N+](=O)[O-] ZINC000408721103 533443112 /nfs/dbraw/zinc/44/31/12/533443112.db2.gz KNYUHQNZNJEYLE-DHDCSXOGSA-N 0 0 399.428 3.817 40 30 GHEBRN COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)c1 ZINC000409305147 533434158 /nfs/dbraw/zinc/43/41/58/533434158.db2.gz LXDQHEANHYSETJ-UHFFFAOYSA-N 0 0 386.249 3.667 40 30 GHEBRN COc1ccc(NC(=O)Cn2cc(C#N)c3cc(Br)ccc32)cc1 ZINC000059109376 534095897 /nfs/dbraw/zinc/09/58/97/534095897.db2.gz OBWKPKLQIQPXEG-UHFFFAOYSA-N 0 0 384.233 3.923 40 30 GHEBRN C#CCOC(=O)c1cc(Br)c(OCc2cccnc2)c(OCC)c1 ZINC000226321485 518294224 /nfs/dbraw/zinc/29/42/24/518294224.db2.gz NDWJICBZOLZVFJ-UHFFFAOYSA-N 0 0 390.233 3.612 40 30 GHEBRN c1ccc2c(c1)c(N=NC[C@@H]1CCC=CO1)nnc2N=NC[C@@H]1CCC=CO1 ZINC000017418691 518379406 /nfs/dbraw/zinc/37/94/06/518379406.db2.gz NVQOTXWCYFQIKD-RMPARNTDSA-N 0 0 378.436 3.811 40 30 GHEBRN C=CCN1C(=O)/C(=C/c2cccc3nccnc23)S/C1=N/c1nccs1 ZINC000102745815 518828363 /nfs/dbraw/zinc/82/83/63/518828363.db2.gz FSERWTQNRKYEPM-BAPXRPMLSA-N 0 0 379.470 3.876 40 30 GHEBRN C=CCN1C(=O)[C@H](C(=O)Nc2cccc(C)c2)[C@@H]2C[C@@]1(C)Oc1ccccc12 ZINC000012378247 518845704 /nfs/dbraw/zinc/84/57/04/518845704.db2.gz IBEMTEADOXCYPF-QMHWCDLVSA-N 0 0 376.456 3.860 40 30 GHEBRN CCCCCCCCn1c(NC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000101461704 520050215 /nfs/dbraw/zinc/05/02/15/520050215.db2.gz NQGMKJAYFBICKI-UHFFFAOYSA-N 0 0 375.517 3.528 40 30 GHEBRN CCCOc1ccc(/C(C)=N/NC(=S)NC[C@H]2CCCO2)cc1OCCC ZINC000033045731 520318644 /nfs/dbraw/zinc/31/86/44/520318644.db2.gz HTPKGIHMEJJXKF-HRKXOBMBSA-N 0 0 393.553 3.631 40 30 GHEBRN Ic1ccccc1/N=C\c1ccc(N2CCOCC2)cc1 ZINC000409098688 534542443 /nfs/dbraw/zinc/54/24/43/534542443.db2.gz JIMRRXMUKSIQQC-UYRXBGFRSA-N 0 0 392.240 3.878 40 30 GHEBRN CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\c1ccccc1 ZINC000020608974 521532719 /nfs/dbraw/zinc/53/27/19/521532719.db2.gz JWTUKQYCWSHUJL-WXVFVKJXSA-N 0 0 383.473 3.675 40 30 GHEBRN COc1cc(Br)cc(/C=N/c2ccccc2N2CCOCC2)c1O ZINC000032115095 522026663 /nfs/dbraw/zinc/02/66/63/522026663.db2.gz FCNLRWIBOGERCC-UDWIEESQSA-N 0 0 391.265 3.751 40 30 GHEBRN CN(C)c1nc(N=NCc2ccccc2Cl)nc(Nc2ccc(F)cc2)n1 ZINC000004474703 522327726 /nfs/dbraw/zinc/32/77/26/522327726.db2.gz FZRCHQPFVGWVBL-SRZZPIQSSA-N 0 0 385.834 3.920 40 30 GHEBRN COc1ccc([C@@H]2O[C@]34CCCCC[C@@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc1 ZINC000102716709 525271153 /nfs/dbraw/zinc/27/11/53/525271153.db2.gz JERHUPHLSFJQFB-SEONNTABSA-N 0 0 376.416 3.594 40 30 GHEBRN N#CCc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1 ZINC000223918816 526483942 /nfs/dbraw/zinc/48/39/42/526483942.db2.gz OFOBYNCYJXGMSY-UHFFFAOYSA-N 0 0 391.452 3.806 40 30 GHEBRN C=CCNc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)Nc1ccc(C)cc1 ZINC000223421417 526677506 /nfs/dbraw/zinc/67/75/06/526677506.db2.gz BDLFDRIPDQPFDX-UHFFFAOYSA-N 0 0 388.489 3.959 40 30 GHEBRN C=CCOc1ccc(/C=C2\C(=O)N(CCCC)C(C)=C2C(=O)OC)cc1OC ZINC000409194923 526834479 /nfs/dbraw/zinc/83/44/79/526834479.db2.gz FXDKIQPZIXGMLL-LGMDPLHJSA-N 0 0 385.460 3.733 40 30 GHEBRN C#CCN1C(=O)S/C(=C/c2ccc(OC)c(OCc3ccccc3)c2)C1=O ZINC000408916248 526915863 /nfs/dbraw/zinc/91/58/63/526915863.db2.gz ADUBOUQDLUWTKQ-CPNJWEJPSA-N 0 0 379.437 3.944 40 30 GHEBRN O=C1/C(=C/c2ccccc2)S/C(=N\CN2CCCCC2)N1CN1CCCCC1 ZINC000003028131 526942860 /nfs/dbraw/zinc/94/28/60/526942860.db2.gz VRHPSZFKIVDDIR-GAADFGEESA-N 0 0 398.576 3.846 40 30 GHEBRN O=C(Nc1ccc(C#CC2(NC(=O)C3CCCC3)CCCCC2)cn1)C1CC1 ZINC000012670796 527160040 /nfs/dbraw/zinc/16/00/40/527160040.db2.gz GYNMQVJPCOFRHE-UHFFFAOYSA-N 0 0 379.504 3.791 40 30 GHEBRN CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccc(Br)cc1 ZINC000408581515 528184253 /nfs/dbraw/zinc/18/42/53/528184253.db2.gz IQWNFNJAEURDGT-UHFFFAOYSA-N 0 0 375.222 3.980 40 30 GHEBRN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(Br)cc1OC ZINC000409092971 528200035 /nfs/dbraw/zinc/20/00/35/528200035.db2.gz YGXXIZDBXUBHHJ-GIJQJNRQSA-N 0 0 395.213 3.606 40 30 GHEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cccc3ccccc23)C1=O ZINC000409080897 528619074 /nfs/dbraw/zinc/61/90/74/528619074.db2.gz OJHGASUJPVRXIT-VBKFSLOCSA-N 0 0 381.453 3.798 40 30 GHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1CC ZINC000409310168 528756861 /nfs/dbraw/zinc/75/68/61/528756861.db2.gz RMONEVAXXAWBBR-UHFFFAOYSA-N 0 0 387.281 3.815 40 30 GHEBRN C=CCOc1ccc(C(=O)N2CCC(O)(c3cccc(C)c3)CC2)cc1OC ZINC000012325323 570237129 /nfs/dbraw/zinc/23/71/29/570237129.db2.gz HWJBGLCVNNMNON-UHFFFAOYSA-N 0 0 381.472 3.692 40 30 GHEBRN C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)C(=O)NC1=S ZINC000208224053 570309690 /nfs/dbraw/zinc/30/96/90/570309690.db2.gz NOJXCJJHMRZOSS-FMNVXAMXSA-N 0 0 397.544 3.530 40 30 GHEBRN C=CCN(c1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(OCC)cc1 ZINC000224600961 570421364 /nfs/dbraw/zinc/42/13/64/570421364.db2.gz CHCJCBKHBKLSMF-UHFFFAOYSA-N 0 0 376.434 3.683 40 30 GHEBRN C=CCN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224752107 570431176 /nfs/dbraw/zinc/43/11/76/570431176.db2.gz VUPRNQCXWGCCFA-UHFFFAOYSA-N 0 0 382.825 3.638 40 30 GHEBRN O=[N+]([O-])c1ccc(N=NCCc2nnnn2-c2ccc(-c3ccccc3)cc2)cc1 ZINC000005279951 570433269 /nfs/dbraw/zinc/43/32/69/570433269.db2.gz KQQGACCZPVLYON-PXLXIMEGSA-N 0 0 399.414 3.878 40 30 GHEBRN CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccccc1F ZINC000005476038 570604364 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C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cnn(CC)c1 ZINC000036631358 570817102 /nfs/dbraw/zinc/81/71/02/570817102.db2.gz JQOIQIIAVUNDNV-UHFFFAOYSA-N 0 0 396.520 3.695 40 30 GHEBRN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)[nH]1 ZINC000014152570 570877656 /nfs/dbraw/zinc/87/76/56/570877656.db2.gz LSHYADXDUHRMOP-UHFFFAOYSA-N 0 0 383.864 3.651 40 30 GHEBRN COc1cc(Br)cc(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1O ZINC000016194942 570917360 /nfs/dbraw/zinc/91/73/60/570917360.db2.gz CHWRVMZGNBOGAF-VCHYOVAHSA-N 0 0 394.225 3.603 40 30 GHEBRN Cc1[nH]c2ccccc2c1C=NN=c1nc2[nH]onc-2nc1Nc1cccc(C)c1 ZINC000408720423 231104881 /nfs/dbraw/zinc/10/48/81/231104881.db2.gz OESBLITYIIEBAG-SSDVNMTOSA-N 0 0 398.430 3.722 40 30 GHEBRN COc1ccccc1/N=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1 ZINC000408867968 231123750 /nfs/dbraw/zinc/12/37/50/231123750.db2.gz MQLBHCQOQXAKSA-YDZHTSKRSA-N 0 0 391.427 3.602 40 30 GHEBRN O=c1nc(NN=Cc2cccc([N+](=O)[O-])c2)n(-c2ccccc2)c2ccccc12 ZINC000408732417 231107910 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C=CCc1cc(/C=N/NC(=S)NCC)cc(OC)c1OCc1ccccc1 ZINC000409373496 527229686 /nfs/dbraw/zinc/22/96/86/527229686.db2.gz UGSNPPOZNINRDA-OEAKJJBVSA-N 0 0 383.517 3.821 40 30 GHEBRN COc1ccc(NC(=O)N[C@@H]2C=C[C@@H](c3c(C)nn(CCC#N)c3C)C2)cc1 ZINC000008636085 560210533 /nfs/dbraw/zinc/21/05/33/560210533.db2.gz UJLQHXHBJNYRCJ-SJLPKXTDSA-N 0 0 379.464 3.656 40 30 biogenic,in-vitro GHEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCC ZINC000223266682 570242238 /nfs/dbraw/zinc/24/22/38/570242238.db2.gz RSKOSQVJWZXUPP-JOCHJYFZSA-N 0 0 394.515 3.737 40 30 GHEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)cc1[N+](=O)[O-] ZINC000104255065 570300096 /nfs/dbraw/zinc/30/00/96/570300096.db2.gz WCZSKBWNQBMSPV-LZYBPNLTSA-N 0 0 379.716 3.901 40 30 GHEBRN COc1cccc(OCc2nc(SCc3ccccc3F)nc(N)c2C#N)c1 ZINC000223693062 570324221 /nfs/dbraw/zinc/32/42/21/570324221.db2.gz MGDNIHJSERFAPN-UHFFFAOYSA-N 0 0 396.447 3.949 40 30 GHEBRN COc1cc2cc(C#N)c(SCC(=O)N[C@@H]3CCCC[C@H]3C)nc2cc1OC ZINC000004857878 570348040 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ZINC000169935823 570474594 /nfs/dbraw/zinc/47/45/94/570474594.db2.gz HOWCIFCXRJWIAH-OAQYLSRUSA-N 0 0 396.512 3.998 40 30 GHEBRN CC[C@@H](Sc1ncnc2[nH]cnc21)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000013573007 570657489 /nfs/dbraw/zinc/65/74/89/570657489.db2.gz LMVBMXUILCBXPR-GFCCVEGCSA-N 0 0 398.517 3.674 40 30 GHEBRN COc1ccc(/N=C/c2cc(I)c(O)c(OC)c2)cc1 ZINC000003068582 570722989 /nfs/dbraw/zinc/72/29/89/570722989.db2.gz SGQWGOQLJCKCNJ-RQZCQDPDSA-N 0 0 383.185 3.765 40 30 GHEBRN COc1ccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)c(OC)c1OC ZINC000016677850 570930276 /nfs/dbraw/zinc/93/02/76/570930276.db2.gz RLJBVFPNYIGGEH-HMAPJEAMSA-N 0 0 389.883 3.522 40 30 GHEBRN CCn1ncc(CN=Nc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1F ZINC000252487883 570973663 /nfs/dbraw/zinc/97/36/63/570973663.db2.gz IDFYOQIJGYBIPW-LSFURLLWSA-N 0 0 378.333 3.964 40 30 GHEBRN N#C[C@]1(C=O)[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000225664796 861240683 /nfs/dbraw/zinc/24/06/83/861240683.db2.gz BPGVBKPHFQTEDA-ULQDDVLXSA-N 0 0 380.252 3.642 40 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231106662 /nfs/dbraw/zinc/10/66/62/231106662.db2.gz ZVMBCIMTFXGBNF-HYARGMPZSA-N 0 0 385.431 3.550 40 30 GHEBRN COC(=O)/C=C1\S/C(=N/c2ccc(F)cc2)N(Cc2cccs2)C1=O ZINC000101661824 120363880 /nfs/dbraw/zinc/36/38/80/120363880.db2.gz OSCAFXKVRZQPRY-YQVRAYJVSA-N 0 0 376.434 3.707 40 30 GHEBRN C=CCN1C(=O)[C@H](C(=O)Nc2ccc(C)cc2)[C@H]2C[C@]1(C)Oc1ccccc12 ZINC000004145041 206227096 /nfs/dbraw/zinc/22/70/96/206227096.db2.gz ITYCOBHEGFQMOE-LEDOBFOHSA-N 0 0 376.456 3.860 40 30 GHEBRN C=CCOc1ccc(C(=O)N2CC[C@@H](c3cc4ncccc4c(=O)[nH]3)C2)cc1 ZINC000019016086 206252545 /nfs/dbraw/zinc/25/25/45/206252545.db2.gz CUMNKOQOUSFMNQ-MRXNPFEDSA-N 0 0 375.428 3.530 40 30 GHEBRN COc1cc(CN=Nc2ncnc3sc4c(c32)CCC4)cc(OC)c1OC ZINC000004349507 206516274 /nfs/dbraw/zinc/51/62/74/206516274.db2.gz XSNWNTZNQMDRJJ-LSFURLLWSA-N 0 0 384.461 3.652 40 30 GHEBRN Cc1c(C#N)c(=O)n(-c2ccccc2)nc1-c1nnc(Nc2ccccc2)s1 ZINC000005336398 206606453 /nfs/dbraw/zinc/60/64/53/206606453.db2.gz LGGUVZATFJADMT-UHFFFAOYSA-N 0 0 386.440 3.675 40 30 GHEBRN C/C(=N\OCC(=O)N[C@H]1CCCC[C@@H]1C)c1nc2ccccc2n1C(F)F ZINC000022200691 207248179 /nfs/dbraw/zinc/24/81/79/207248179.db2.gz JLPYTQIWROQDPN-MARIZPMPSA-N 0 0 378.423 3.867 40 30 GHEBRN Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000000888408 208486128 /nfs/dbraw/zinc/48/61/28/208486128.db2.gz AESXIWMBDMYYJV-UHFFFAOYSA-N 0 0 376.825 3.863 40 30 GHEBRN COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(C)=O)ccc1OCc1ccccc1 ZINC000408731031 533132594 /nfs/dbraw/zinc/13/25/94/533132594.db2.gz KBLKVFHXLFYQCA-OAQYLSRUSA-N 0 0 380.444 3.833 40 30 GHEBRN COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c(OC)c1OC ZINC000408964326 533241114 /nfs/dbraw/zinc/24/11/14/533241114.db2.gz GDIRBWPDVYFTKB-LFIBNONCSA-N 0 0 384.457 3.912 40 30 GHEBRN COc1ccc(C)cc1NC1NC(=O)/C(=C/c2ccccc2OCC#N)S1 ZINC000408803841 533403881 /nfs/dbraw/zinc/40/38/81/533403881.db2.gz TZNBOMJSYPVQHM-UHFFFAOYSA-N 0 0 380.449 3.669 40 30 GHEBRN COc1cc(/C=N/O)cc(Br)c1OCC(=O)Nc1cccc(C)c1 ZINC000409047677 533482828 /nfs/dbraw/zinc/48/28/28/533482828.db2.gz PRIYAFJWRZOBAK-DJKKODMXSA-N 0 0 393.237 3.592 40 30 GHEBRN COc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000408604725 533493096 /nfs/dbraw/zinc/49/30/96/533493096.db2.gz WLCIBFFVIGCYRM-UHFFFAOYSA-N 0 0 389.249 3.964 40 30 GHEBRN COc1cc(Cl)c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000066202154 533925759 /nfs/dbraw/zinc/92/57/59/533925759.db2.gz BMIMLLYRLJBJLM-CAOOACKPSA-N 0 0 380.744 3.620 40 30 GHEBRN Cc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000409104088 534016428 /nfs/dbraw/zinc/01/64/28/534016428.db2.gz DIWQPVVERMZDDV-RGVLZGJSSA-N 0 0 380.364 3.752 40 30 GHEBRN CCCN[C@H](c1ccc(/C=N/C(CC)(CO)CO)cc1)C(Cl)(Cl)Cl ZINC000006380521 520088169 /nfs/dbraw/zinc/08/81/69/520088169.db2.gz IVFCNXGJTASRQM-WPZNHYQYSA-N 0 0 395.758 3.650 40 30 GHEBRN CCCOc1ccc(/C(C)=N/NC(=S)NC[C@@H]2CCCO2)cc1OCCC ZINC000033045729 520318850 /nfs/dbraw/zinc/31/88/50/520318850.db2.gz HTPKGIHMEJJXKF-HINJULBWSA-N 0 0 393.553 3.631 40 30 GHEBRN CC1(C)[C@H]2C[C@@H]1C([C@@H]1O[C@]34CCCC[C@H]3C(C#N)(C#N)[C@@]1(C#N)C(=N)O4)=CC2 ZINC000100787951 520685553 /nfs/dbraw/zinc/68/55/53/520685553.db2.gz QKOHRCZMOIYJBF-MOWGJFSGSA-N 0 0 376.460 3.815 40 30 GHEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2cccc(Cl)c2)nc1 ZINC000006408136 520798625 /nfs/dbraw/zinc/79/86/25/520798625.db2.gz GSRNWJBMPVDTLY-DEDYPNTBSA-N 0 0 380.901 3.602 40 30 GHEBRN CC1=CC(NN2CCOCC2)=C(C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1 ZINC000016981536 520849681 /nfs/dbraw/zinc/84/96/81/520849681.db2.gz MTTBFVUQPVUQHG-LITAXMHPSA-N 0 0 388.352 3.523 40 30 GHEBRN CCOc1ccc([C@@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000022608245 521242079 /nfs/dbraw/zinc/24/20/79/521242079.db2.gz OENGJXLOGXUQQD-QLJPJBMISA-N 0 0 392.381 3.964 40 30 GHEBRN CN(C)c1nc(N=NCc2ccc(Cl)cc2)nc(NCc2ccccc2)n1 ZINC000004595449 522329936 /nfs/dbraw/zinc/32/99/36/522329936.db2.gz OPVNTKKKFBRBOW-LPYMAVHISA-N 0 0 381.871 3.649 40 30 GHEBRN Cc1ccc(S(=O)(=O)N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)cc1 ZINC000033323475 525517008 /nfs/dbraw/zinc/51/70/08/525517008.db2.gz WMLVJOLHPPRELB-NDENLUEZSA-N 0 0 399.428 3.784 40 30 GHEBRN C=CCN(c1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1)S(C)(=O)=O ZINC000408549041 526385017 /nfs/dbraw/zinc/38/50/17/526385017.db2.gz VZODTOCJZSJAHT-UHFFFAOYSA-N 0 0 378.881 3.853 40 30 GHEBRN C/N=C1/S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C(=O)N1C ZINC000408928358 526416882 /nfs/dbraw/zinc/41/68/82/526416882.db2.gz AJOYRSSNDNHLFB-QSAFIDALSA-N 0 0 383.429 3.706 40 30 GHEBRN CCCN1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccccc1 ZINC000408915234 528163899 /nfs/dbraw/zinc/16/38/99/528163899.db2.gz YSBHHDGZOWWLIK-CEOOYPSPSA-N 0 0 395.484 3.565 40 30 GHEBRN CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)ccc1O ZINC000408876639 528197016 /nfs/dbraw/zinc/19/70/16/528197016.db2.gz MSWOLWSRVDFQAJ-WQRHYEAKSA-N 0 0 384.457 4.000 40 30 GHEBRN CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 ZINC000409287113 528414474 /nfs/dbraw/zinc/41/44/74/528414474.db2.gz SIBUVDKSWOLUSV-UHFFFAOYSA-N 0 0 386.249 3.748 40 30 GHEBRN 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GHEBRN COC(=O)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000016952878 522939612 /nfs/dbraw/zinc/93/96/12/522939612.db2.gz NNSMQURZKUOLIF-SIBCGJTDSA-N 0 0 389.451 3.518 40 30 GHEBRN O=C1c2ccccc2C(=O)N1/N=C/c1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000409187030 534849988 /nfs/dbraw/zinc/84/99/88/534849988.db2.gz LBSDXJXQOKNZFY-SRZZPIQSSA-N 0 0 388.408 3.937 40 30 GHEBRN C#CCOc1c(Cl)cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OC ZINC000408930377 527086923 /nfs/dbraw/zinc/08/69/23/527086923.db2.gz WEXSQKJZPTUPIM-AXMBFVIUSA-N 0 0 378.881 3.673 40 30 GHEBRN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(OCc3ccccc3)c1)[C@@H]1C=C[C@H]2CC1 ZINC000017078841 527111537 /nfs/dbraw/zinc/11/15/37/527111537.db2.gz VGGZQNVGFUANKB-XTEHIJPUSA-N 0 0 386.451 3.797 40 30 GHEBRN C=CCN(CC=C)C(=S)Nc1ccc2nc3cc4c(cc3nc2c1)OCCO4 ZINC000408998011 527643051 /nfs/dbraw/zinc/64/30/51/527643051.db2.gz PVCVPKLDGJYIQH-UHFFFAOYSA-N 0 0 392.484 3.925 40 30 GHEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1 ZINC000409286832 528327941 /nfs/dbraw/zinc/32/79/41/528327941.db2.gz ZVZZZARPMOCACS-UHFFFAOYSA-N 0 0 386.249 3.870 40 30 GHEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OCc1ccccc1 ZINC000408730200 528334940 /nfs/dbraw/zinc/33/49/40/528334940.db2.gz GAVSMHKYSDVEDL-OAQYLSRUSA-N 0 0 380.444 3.881 40 30 GHEBRN COC(=O)c1ccccc1-c1ccc(/C=N/NCc2ccc(OC)c(OC)c2)o1 ZINC000020195906 570247083 /nfs/dbraw/zinc/24/70/83/570247083.db2.gz MVJHDZSPPGDQCA-ZVHZXABRSA-N 0 0 394.427 3.874 40 30 GHEBRN CCOc1ccccc1C(=O)NCCNc1nc2cc(C)cc(C)c2cc1C#N ZINC000035291542 570304906 /nfs/dbraw/zinc/30/49/06/570304906.db2.gz HNSYXSWPBWRTFE-UHFFFAOYSA-N 0 0 388.471 3.964 40 30 GHEBRN COC(=O)c1ccc(CSc2nc(N)c(C#N)c(Cc3ccccc3)n2)cc1 ZINC000223665280 570323533 /nfs/dbraw/zinc/32/35/33/570323533.db2.gz APMYACUGMQXTAL-UHFFFAOYSA-N 0 0 390.468 3.600 40 30 GHEBRN C=CCNC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000022275659 570330460 /nfs/dbraw/zinc/33/04/60/570330460.db2.gz DDKICSJBKBVDDX-UHFFFAOYSA-N 0 0 386.517 3.616 40 30 GHEBRN C=CCNC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl ZINC000224064509 570352170 /nfs/dbraw/zinc/35/21/70/570352170.db2.gz PLYGSFQZUXBNLQ-UHFFFAOYSA-N 0 0 385.272 3.710 40 30 GHEBRN C=CCSc1ccccc1C(=O)NCc1cccc(CN2CCOCC2)c1 ZINC000224743183 570431343 /nfs/dbraw/zinc/43/13/43/570431343.db2.gz SYZREVBPGJHDAZ-UHFFFAOYSA-N 0 0 382.529 3.727 40 30 GHEBRN C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(F)cc1 ZINC000224921259 570441808 /nfs/dbraw/zinc/44/18/08/570441808.db2.gz DXYXPXHKYYPFLH-UHFFFAOYSA-N 0 0 383.828 3.647 40 30 GHEBRN COc1cc2c(cc1OC)N(C1CSC1)C(=O)C2=NNc1cc(C)cc(C)c1 ZINC000223735310 570482333 /nfs/dbraw/zinc/48/23/33/570482333.db2.gz GMZSWNYLXMGWPR-ATJXCDBQSA-N 0 0 397.500 3.599 40 30 GHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(C)cc2)C1=O ZINC000409053302 570695528 /nfs/dbraw/zinc/69/55/28/570695528.db2.gz OEGFMUVHLZMJOU-LGMDPLHJSA-N 0 0 393.464 3.857 40 30 GHEBRN C=CCN(c1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1)S(C)(=O)=O ZINC000260947562 570715034 /nfs/dbraw/zinc/71/50/34/570715034.db2.gz 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C#CCOc1c(Br)cc(/C=C2\c3ccccc3NC2=O)cc1OC ZINC000015011372 518315532 /nfs/dbraw/zinc/31/55/32/518315532.db2.gz YMQNSYLBYMNILC-NTEUORMPSA-N 0 0 384.229 3.962 40 30 GHEBRN C=CCc1ccccc1OCCOc1ccc(Cl)cc1/C=N/NC(N)=S ZINC000005725893 519145098 /nfs/dbraw/zinc/14/50/98/519145098.db2.gz PJQOMBSTWZENFR-LPYMAVHISA-N 0 0 389.908 3.693 40 30 GHEBRN CCCO/C(=N\C(=N\S(=O)(=O)c1ccccc1)c1ccccc1)SC ZINC000102939384 520206790 /nfs/dbraw/zinc/20/67/90/520206790.db2.gz AISUBTGZMCSDFD-LKRWSQIDSA-N 0 0 376.503 3.968 40 30 GHEBRN CCOc1ccc([C@@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000022608249 521241294 /nfs/dbraw/zinc/24/12/94/521241294.db2.gz OENGJXLOGXUQQD-MGPLVRAMSA-N 0 0 392.381 3.964 40 30 GHEBRN CCOc1ccccc1[C@H]1C2C(=O)C[C@@H](c3ccco3)CC2=Nc2nc(C)nn21 ZINC000022608810 521590250 /nfs/dbraw/zinc/59/02/50/521590250.db2.gz VBWZTSCFTGAJSS-QKKBWIMNSA-N 0 0 390.443 3.994 40 30 GHEBRN CCC1(CC)CCC(C(=O)OC)=C1NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017105809 521688060 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3.633 40 30 GHEBRN C[C@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2ccc(N(C)C)cc2)C1 ZINC000022608156 526209402 /nfs/dbraw/zinc/20/94/02/526209402.db2.gz PDHJRPQHFBAXFM-HWPZZCPQSA-N 0 0 391.397 3.631 40 30 GHEBRN C=CCN1C(=O)N/C(=C\c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)C1=O ZINC000409132841 526405829 /nfs/dbraw/zinc/40/58/29/526405829.db2.gz RQJONGCHTXGGGM-MHWRWJLKSA-N 0 0 385.851 3.835 40 30 GHEBRN C=CCNC(=S)Nc1nc(N2CCc3ccccc3C2)cc(C(F)(F)F)n1 ZINC000225926154 526664342 /nfs/dbraw/zinc/66/43/42/526664342.db2.gz SOSRVHZHYLQBJU-UHFFFAOYSA-N 0 0 393.438 3.531 40 30 GHEBRN C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1 ZINC000408605550 526894800 /nfs/dbraw/zinc/89/48/00/526894800.db2.gz JGLBKRWLSAFNRH-UHFFFAOYSA-N 0 0 398.278 3.823 40 30 GHEBRN C#CCN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O ZINC000408917492 526915581 /nfs/dbraw/zinc/91/55/81/526915581.db2.gz VMNIBVYEJYXSLE-GXDHUFHOSA-N 0 0 381.438 3.977 40 30 GHEBRN CC(=O)Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000409405819 527119565 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CCOC(=O)c1sc(N=NCc2ccc(OCC)cc2OCC)nc1C ZINC000408718457 528393484 /nfs/dbraw/zinc/39/34/84/528393484.db2.gz PBIFFXLDVRGAHT-YBFXNURJSA-N 0 0 377.466 3.872 40 30 GHEBRN CC/N=C1/S/C(=C/c2cn(CC(=O)OCC)c3ccccc23)C(=O)N1CC ZINC000408928452 528830097 /nfs/dbraw/zinc/83/00/97/528830097.db2.gz BLEIYHVXWXOTMT-QTFLQNGUSA-N 0 0 385.489 3.517 40 30 GHEBRN CCOC(=O)N1NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@]1(O)C(C)(C)C ZINC000408923354 529024065 /nfs/dbraw/zinc/02/40/65/529024065.db2.gz PKNPHHQDCSTWNK-JTQLQIEISA-N 0 0 382.276 3.772 40 30 GHEBRN C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1)S(C)(=O)=O ZINC000223181019 570219186 /nfs/dbraw/zinc/21/91/86/570219186.db2.gz WIWBFZIRBZZEHG-INIZCTEOSA-N 0 0 398.528 3.618 40 30 GHEBRN CCCCNC(=O)c1csc(Nc2cccc([C@H]3CCCN(CC#N)C3)n2)n1 ZINC000585293121 570262323 /nfs/dbraw/zinc/26/23/23/570262323.db2.gz CTBCSCICBROZHP-HNNXBMFYSA-N 0 0 398.536 3.515 40 30 GHEBRN C/C(=N/O)[C@@H](C[NH+](C)C)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000104295743 570300915 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3.583 40 30 GHEBRN CCNc1nc(Nc2cccc(C#N)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328984114 206239243 /nfs/dbraw/zinc/23/92/43/206239243.db2.gz HLHZAZABBXIJDS-UHFFFAOYSA-N 0 0 399.376 3.933 40 30 GHEBRN O=C1c2ccccc2C(=O)N1/N=C/c1cccn1-c1ccc(Br)cc1 ZINC000001102935 206352827 /nfs/dbraw/zinc/35/28/27/206352827.db2.gz FSBDOCIHQPSISV-CIAFOILYSA-N 0 0 394.228 3.870 40 30 GHEBRN CC(=O)C(=Cn1c2cc([N+](=O)[O-])ccc2[nH]c1=S)C(=O)Nc1ccccc1C ZINC000001636528 206388020 /nfs/dbraw/zinc/38/80/20/206388020.db2.gz ATBQMRZXFMQABA-UVTDQMKNSA-N 0 0 396.428 3.610 40 30 GHEBRN C/N=C1\S/C(=C/c2cccn2-c2ccc(Br)cc2)C(=O)N1C ZINC000004514380 206524909 /nfs/dbraw/zinc/52/49/09/206524909.db2.gz ZVRCSGNSOZTUHZ-MNTGGVIJSA-N 0 0 376.279 3.772 40 30 GHEBRN CCOc1ccc(NC(=S)N/C=C(/C(C)=O)C(=O)Nc2ccccc2C)cc1 ZINC000005733856 206626163 /nfs/dbraw/zinc/62/61/63/206626163.db2.gz RLEONAKNSBXNGK-AQTBWJFISA-N 0 0 397.500 3.792 40 30 GHEBRN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCC2)n1cc(Br)cn1 ZINC000028230974 208940751 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C=CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000020921763 518817300 /nfs/dbraw/zinc/81/73/00/518817300.db2.gz VOZGYHLHDWOVRD-UHFFFAOYSA-N 0 0 382.279 3.839 40 30 GHEBRN C=CCn1c(-c2ccncc2)nn(CC(=O)Nc2ccc(OCC)cc2)c1=S ZINC000008324211 519150163 /nfs/dbraw/zinc/15/01/63/519150163.db2.gz JGIZNVHTNGKREL-UHFFFAOYSA-N 0 0 395.488 3.699 40 30 GHEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(C)C ZINC000032507933 519905494 /nfs/dbraw/zinc/90/54/94/519905494.db2.gz VCQYADFCGPPAJC-YTLYVFJMSA-N 0 0 394.562 3.602 40 30 GHEBRN COc1cc(OC)c(OC)c([C@@H]2C(C(C)=O)C(C)=Nc3nc4ccccc4n32)c1 ZINC000020797104 522816346 /nfs/dbraw/zinc/81/63/46/522816346.db2.gz WVEVCZBIJCXPMU-HXUWFJFHSA-N 0 0 393.443 3.940 40 30 GHEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC ZINC000019089049 523573214 /nfs/dbraw/zinc/57/32/14/523573214.db2.gz YJIWEUQATQMWNQ-IBGZPJMESA-N 0 0 395.455 3.867 40 30 GHEBRN O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccccc1)C1c3ccccc3C2c2ccccc21 ZINC000409048738 534848113 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COc1ccc(NC(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1 ZINC000004881226 570354621 /nfs/dbraw/zinc/35/46/21/570354621.db2.gz DHPRUSZBLPGILL-UHFFFAOYSA-N 0 0 375.432 3.657 40 30 GHEBRN NC(=S)N/N=C\c1nccc2c1cccc2C(F)(F)C(F)(F)C(F)(F)F ZINC000005203024 570431262 /nfs/dbraw/zinc/43/12/62/570431262.db2.gz IYJACKLHQZCAOV-UMDHDWCXSA-N 0 0 398.307 3.691 40 30 GHEBRN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1cccc(F)c1 ZINC000006169528 570470796 /nfs/dbraw/zinc/47/07/96/570470796.db2.gz CQHNQJUYJONHHE-XAIYEJPOSA-N 0 0 375.400 3.555 40 30 GHEBRN O=C1C(=NNc2ccc(Br)cc2)c2ccccc2N1C1CSC1 ZINC000223717600 570481002 /nfs/dbraw/zinc/48/10/02/570481002.db2.gz IREJSFHPFLCHSH-SILNSSARSA-N 0 0 388.290 3.727 40 30 GHEBRN O=C1C(=NNc2ccc(Cl)cc2)c2cc(F)cc(F)c2N1C1CSC1 ZINC000223748744 570483108 /nfs/dbraw/zinc/48/31/08/570483108.db2.gz SYPILXKCWRDRPE-JCMHNJIXSA-N 0 0 379.819 3.896 40 30 GHEBRN COc1cc(OC)c(C=Nn2c(=S)[n-]nc2C2CCCCC2)c(OC)c1 ZINC000254752455 570485060 /nfs/dbraw/zinc/48/50/60/570485060.db2.gz 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3.634 40 30 GHEBRN C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(OC)c(Cl)c3)oc21 ZINC000226237079 570458865 /nfs/dbraw/zinc/45/88/65/570458865.db2.gz LOCUITJCBAFJTH-UHFFFAOYSA-N 0 0 386.747 3.855 40 30 GHEBRN CCOc1cc(Br)cc(/C=N/c2ccc(NC(N)=S)cc2)c1O ZINC000006242458 570473516 /nfs/dbraw/zinc/47/35/16/570473516.db2.gz IMUGLKRYKUVOLG-DJKKODMXSA-N 0 0 394.294 3.960 40 30 GHEBRN O=C(Cc1ccccc1)NCC=NOC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000006864118 570497169 /nfs/dbraw/zinc/49/71/69/570497169.db2.gz OFNYCTLVDZJFCZ-AUEPDCJTSA-N 0 0 379.338 3.599 40 30 GHEBRN C=CCOc1ccc(/C=C2\C(=O)N(CC(C)C)C(C)=C2C(=O)OC)cc1OC ZINC000059427950 570656917 /nfs/dbraw/zinc/65/69/17/570656917.db2.gz ILZKLNZEPAWXEA-BOPFTXTBSA-N 0 0 385.460 3.589 40 30 GHEBRN CCN(CC)C(=O)c1sc(NC(=O)Cc2ccc(OC)cc2)c(C#N)c1C ZINC000000871491 570679238 /nfs/dbraw/zinc/67/92/38/570679238.db2.gz XOIBCLZPQYTWIX-UHFFFAOYSA-N 0 0 385.489 3.600 40 30 GHEBRN N#Cc1ccc(-c2cccnc2)nc1SCCCn1c(=O)[nH]c2ccccc21 ZINC000005660801 570716128 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C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 ZINC000222841084 570996087 /nfs/dbraw/zinc/99/60/87/570996087.db2.gz HYEWMXQFDIDHCT-KRWDZBQOSA-N 0 0 384.907 3.992 40 30 GHEBRN C=CCN(c1ccc(C(=O)NCc2cccc3ccccc32)cc1)S(C)(=O)=O ZINC000222848766 570996130 /nfs/dbraw/zinc/99/61/30/570996130.db2.gz QNIWZORTLFKJGD-UHFFFAOYSA-N 0 0 394.496 3.722 40 30 GHEBRN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C ZINC000030969723 877605436 /nfs/dbraw/zinc/60/54/36/877605436.db2.gz SPNKEDCIOWRWAX-SJLPKXTDSA-N 0 0 384.549 3.842 40 30 GHEBRN CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)c(C#N)c1 ZINC000225771140 898800081 /nfs/dbraw/zinc/80/00/81/898800081.db2.gz UDMAPKGALHDGFB-UHFFFAOYSA-N 0 0 395.415 3.552 40 30 GHEBRN CN(C)S(=O)(=O)c1cc(/N=C/c2cccs2)ccc1N1CCCCC1 ZINC000100257784 231005592 /nfs/dbraw/zinc/00/55/92/231005592.db2.gz VHHKIHNAGUOQSV-XMHGGMMESA-N 0 0 377.535 3.739 40 30 GHEBRN O=S(=O)(c1ccc(/N=C/c2ccc(O)cc2)cc1)N1CCc2ccccc2C1 ZINC000408729272 231106489 /nfs/dbraw/zinc/10/64/89/231106489.db2.gz DDCZPJHBZPPQLJ-HZHRSRAPSA-N 0 0 392.480 3.890 40 30 GHEBRN Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccccc3)o2)cc1C ZINC000408777854 231114598 /nfs/dbraw/zinc/11/45/98/231114598.db2.gz KHCXATXNXWVIJR-YDZHTSKRSA-N 0 0 375.428 3.902 40 30 GHEBRN C=CC[C@@]1([C@@H](C)[C@H](OC(C)=O)c2ccc3c(c2)OCO3)C[C@H](OC)C=CC1=O ZINC000001611540 209334303 /nfs/dbraw/zinc/33/43/03/209334303.db2.gz LOEYSVINYLTHMX-PNEUHGTJSA-N 0 0 386.444 3.762 40 30 GHEBRN CC(=O)C1=C(C)CC[C@@](CC[C@@]2([N+](=O)[O-])CCC(C)=C(C(C)=O)C2)([N+](=O)[O-])C1 ZINC000001595437 209333931 /nfs/dbraw/zinc/33/39/31/209333931.db2.gz LSYLXJKNHAOQKI-PMACEKPBSA-N 0 0 392.452 3.976 40 30 GHEBRN Cc1ccc(S(=O)(=O)N=C2C=C(C(C)C)C(=O)C(Br)=C2C)cc1 ZINC000000947560 209282349 /nfs/dbraw/zinc/28/23/49/209282349.db2.gz URTMUBWMTNSJIX-XDJHFCHBSA-N 0 0 396.306 3.959 40 30 GHEBRN COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 ZINC000006855369 211580293 /nfs/dbraw/zinc/58/02/93/211580293.db2.gz QJWNATLBUDMYBP-OAQYLSRUSA-N 0 0 390.439 3.704 40 30 GHEBRN Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccccc3C#N)o2)c1 ZINC000020196996 210322858 /nfs/dbraw/zinc/32/28/58/210322858.db2.gz WCDATOPSQJTQMP-UHFFFAOYSA-N 0 0 394.456 3.868 40 30 GHEBRN C(=N/N1CCN(/N=C\c2ccc3ccccc3n2)CC1)\c1ccc2ccccc2n1 ZINC000017919736 518375644 /nfs/dbraw/zinc/37/56/44/518375644.db2.gz FNCIOFSXJWDRQN-WTHRLWDASA-N 0 0 394.482 3.769 40 30 GHEBRN C=CCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224955148 518812122 /nfs/dbraw/zinc/81/21/22/518812122.db2.gz ZTEMCRGNBKQIOO-UHFFFAOYSA-N 0 0 397.880 3.747 40 30 GHEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CC)C1 ZINC000019498669 518931040 /nfs/dbraw/zinc/93/10/40/518931040.db2.gz JAUMWZHLPKAULE-DEOSSOPVSA-N 0 0 391.515 3.612 40 30 GHEBRN COC(=O)c1ccc([C@H]2[C@@H](C(C)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1 ZINC000035999999 522174376 /nfs/dbraw/zinc/17/43/76/522174376.db2.gz TTYFPQQXVOHDAF-BHDDXSALSA-N 0 0 397.434 3.589 40 30 GHEBRN CCc1nn2c(ncc3c(=O)n(CCS)ccc32)c1-c1ccc(Cl)cc1 ZINC000040397409 522709988 /nfs/dbraw/zinc/70/99/88/522709988.db2.gz VGHCNNXKFQZYBB-UHFFFAOYSA-N 0 0 384.892 3.857 40 30 GHEBRN COc1ccc(C(=O)O/N=C(\c2ccccc2)c2ccncc2)cc1[N+](=O)[O-] ZINC000005527366 523770884 /nfs/dbraw/zinc/77/08/84/523770884.db2.gz DDYKKWFFONFHQC-ZBJSNUHESA-N 0 0 377.356 3.608 40 30 GHEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C)ccc3C)c2C)C(=O)NC1=S ZINC000408902369 526387683 /nfs/dbraw/zinc/38/76/83/526387683.db2.gz HYLRCFVOYAWRTH-LDADJPATSA-N 0 0 393.512 3.524 40 30 GHEBRN C=CCN1C(=O)S/C(=C/c2cc(OCC)c(O)cc2Br)C1=O ZINC000409070073 526406356 /nfs/dbraw/zinc/40/63/56/526406356.db2.gz KLSQLTIBOHMMGD-NTUHNPAUSA-N 0 0 384.251 3.776 40 30 GHEBRN C#CCn1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c2ccccc21 ZINC000409391792 527176732 /nfs/dbraw/zinc/17/67/32/527176732.db2.gz JVETZFVUICGDPC-MTJSOVHGSA-N 0 0 383.476 3.662 40 30 GHEBRN C=C[C@@H](C)N1C(=O)S/C(=C\c2ccccc2I)C1=O ZINC000408553428 527395259 /nfs/dbraw/zinc/39/52/59/527395259.db2.gz YYPCWIMVMUDXIU-ZPBHHCQCSA-N 0 0 385.226 3.902 40 30 GHEBRN CCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C ZINC000408708508 528127477 /nfs/dbraw/zinc/12/74/77/528127477.db2.gz JEWDNZOFWJIQJF-UHFFFAOYSA-N 0 0 375.513 3.630 40 30 GHEBRN COC(=O)c1ccc(CSc2nc(N)c(C#N)c(Cc3cccc(C)c3)n2)o1 ZINC000223671591 570323749 /nfs/dbraw/zinc/32/37/49/570323749.db2.gz RKZDEKZNDNSLLR-UHFFFAOYSA-N 0 0 394.456 3.502 40 30 GHEBRN O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)NCc1ccccc1 ZINC000408576613 570342563 /nfs/dbraw/zinc/34/25/63/570342563.db2.gz XNXAQTCCJIZWDI-UHFFFAOYSA-N 0 0 397.430 3.844 40 30 GHEBRN C=CCSc1ccccc1C(=O)NCc1ccc(CN2CCOCC2)cc1 ZINC000224576269 570419409 /nfs/dbraw/zinc/41/94/09/570419409.db2.gz ZBMNCVZJDJSFKU-UHFFFAOYSA-N 0 0 382.529 3.727 40 30 GHEBRN C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccccc1 ZINC000224678724 570424905 /nfs/dbraw/zinc/42/49/05/570424905.db2.gz BNPRZAVDDZSFMJ-UHFFFAOYSA-N 0 0 379.865 3.898 40 30 GHEBRN CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OC(C)=O ZINC000408758818 570454782 /nfs/dbraw/zinc/45/47/82/570454782.db2.gz RVHDPDQXAPRLCQ-PDGQHHTCSA-N 0 0 382.441 3.902 40 30 GHEBRN COc1ccc(C2N=NC(=S)N2N=Cc2c[nH]c3ccccc23)cc1OC ZINC000006007236 570463752 /nfs/dbraw/zinc/46/37/52/570463752.db2.gz OSHMSFVFUKHYEY-SRZZPIQSSA-N 0 0 379.445 3.615 40 30 GHEBRN CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C/c3ccc(O)c(O)c3)S2)cc1 ZINC000006869732 570497596 /nfs/dbraw/zinc/49/75/96/570497596.db2.gz ZROLUVMKUYBPQV-PDGQHHTCSA-N 0 0 383.473 3.836 40 30 GHEBRN CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000224732381 570527419 /nfs/dbraw/zinc/52/74/19/570527419.db2.gz XRTDCXYRTFFEQB-UHFFFAOYSA-N 0 0 379.279 3.730 40 30 GHEBRN O=c1c2c3c(sc2ncn1/N=C/c1ccc(Br)cc1)CCCC3 ZINC000003206482 570596266 /nfs/dbraw/zinc/59/62/66/570596266.db2.gz KWROBLCQHGBNQW-AWQFTUOYSA-N 0 0 388.290 3.982 40 30 GHEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000005408174 570664215 /nfs/dbraw/zinc/66/42/15/570664215.db2.gz STCDDMRRIPPWGY-LJQANCHMSA-N 0 0 381.428 3.693 40 30 GHEBRN N#Cc1ccc(Nc2cnc([C@H]3CCCN3Cc3cc4ccccc4[nH]3)cn2)cn1 ZINC000585293576 570717806 /nfs/dbraw/zinc/71/78/06/570717806.db2.gz JFAPYQLRSVGIBL-JOCHJYFZSA-N 0 0 395.470 3.727 40 30 GHEBRN COc1cc(/C=N/O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 ZINC000006212700 570739509 /nfs/dbraw/zinc/73/95/09/570739509.db2.gz DUUMWGDOXHTJON-DJKKODMXSA-N 0 0 393.237 3.592 40 30 GHEBRN C=CCn1c(S[C@@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)nc2ccccc2c1=O ZINC000195530094 570843127 /nfs/dbraw/zinc/84/31/27/570843127.db2.gz VLJKYMNQIYCEPP-OAGGEKHMSA-N 0 0 385.533 3.568 40 30 GHEBRN COc1ccccc1[C@H]1C2C(=O)C[C@H](C)CC2=Nc2nc(C(F)(F)F)nn21 ZINC000014165044 570879317 /nfs/dbraw/zinc/87/93/17/570879317.db2.gz ZTLBWIYVBPTPTQ-PSLIRLAXSA-N 0 0 378.354 3.574 40 30 GHEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218572846 570929071 /nfs/dbraw/zinc/92/90/71/570929071.db2.gz DJLNZCHPUUSVRH-GBESFXJTSA-N 0 0 393.867 3.965 40 30 GHEBRN CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccsc1 ZINC000004742205 570992287 /nfs/dbraw/zinc/99/22/87/570992287.db2.gz FKCXGFICNWZYQF-GQIGUUNPSA-N 0 0 395.480 3.542 40 30 GHEBRN CCc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)COC)cc1 ZINC000225660487 861237501 /nfs/dbraw/zinc/23/75/01/861237501.db2.gz GEVNDJDNWWVQHI-ZCNNSNEGSA-N 0 0 389.904 3.998 40 30 GHEBRN N#C[C@@]1(C=O)[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000225664577 861240103 /nfs/dbraw/zinc/24/01/03/861240103.db2.gz NDPOGSSNHYPNBQ-YESZJQIVSA-N 0 0 380.252 3.642 40 30 GHEBRN C#CCOc1ccc(C[C@H]2SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000008117204 921245385 /nfs/dbraw/zinc/24/53/85/921245385.db2.gz LOULRKPPFPDDGP-LJQANCHMSA-N 0 0 397.521 3.679 40 30 GHEBRN Cc1ccc(Cn2c(C#N)cc(N)c2N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000225870940 231036447 /nfs/dbraw/zinc/03/64/47/231036447.db2.gz KYLPTQAWLLKBSQ-UHFFFAOYSA-N 0 0 389.478 3.764 40 30 GHEBRN CCn1c2ccccc2[nH]c1=NN=Cc1ccc(I)o1 ZINC000408692707 231095540 /nfs/dbraw/zinc/09/55/40/231095540.db2.gz SODCQMXGXGJXGI-CXUHLZMHSA-N 0 0 380.189 3.700 40 30 GHEBRN CCC1N=NC(=S)N1N=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000408876759 231124140 /nfs/dbraw/zinc/12/41/40/231124140.db2.gz NKNVJJSCEKKYRW-CAOOACKPSA-N 0 0 377.813 3.833 40 30 GHEBRN O=C(NCc1ccc(/C=N/c2ccccc2)o1)C(=O)Nc1cccc(Cl)c1 ZINC000408786534 231114052 /nfs/dbraw/zinc/11/40/52/231114052.db2.gz SENGIVAMTPUJJI-WSDLNYQXSA-N 0 0 381.819 3.939 40 30 GHEBRN O=S(=O)(N/N=C\c1ccc(Br)o1)c1ccc2ccccc2c1 ZINC000408994672 231143961 /nfs/dbraw/zinc/14/39/61/231143961.db2.gz HBLALLVZNWLBPR-YVLHZVERSA-N 0 0 379.235 3.508 40 30 GHEBRN CC(C)OC(=O)c1ccc(CCC2=CC(=O)C(Br)=CC2=O)cc1 ZINC000001650092 209335814 /nfs/dbraw/zinc/33/58/14/209335814.db2.gz ZFNBSVGEBQKXEG-UHFFFAOYSA-N 0 0 377.234 3.541 40 30 GHEBRN COCCN1C(=O)/C(=C\c2ccc(OCC#N)cc2)S/C1=N\c1ccccc1 ZINC000005660830 212068389 /nfs/dbraw/zinc/06/83/89/212068389.db2.gz KELLSZLJJLWZMZ-HZMNMXHTSA-N 0 0 393.468 3.839 40 30 GHEBRN CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(F)cc1 ZINC000019087862 211722658 /nfs/dbraw/zinc/72/26/58/211722658.db2.gz OPDBQXOXCWDMAY-FQEVSTJZSA-N 0 0 378.403 3.834 40 30 GHEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC2CCCCc3ccccc32)nc1 ZINC000007777931 211589814 /nfs/dbraw/zinc/58/98/14/211589814.db2.gz MVBXFPFHCRQWDX-QOCHGBHMSA-N 0 0 386.521 3.655 40 30 GHEBRN COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c1OC ZINC000409402450 533443239 /nfs/dbraw/zinc/44/32/39/533443239.db2.gz IDCADBZLITVRPT-UHFFFAOYSA-N 0 0 385.423 3.963 40 30 GHEBRN C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCC)c(OC)c2)C1=O ZINC000015012744 518263994 /nfs/dbraw/zinc/26/39/94/518263994.db2.gz CHWSPVZUUDCGOW-LCYFTJDESA-N 0 0 396.262 3.526 40 30 GHEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/c1ccc(O)cc1 ZINC000001472365 518843017 /nfs/dbraw/zinc/84/30/17/518843017.db2.gz KANAFFAGYLKNGN-QCLNCQLRSA-N 0 0 395.484 3.847 40 30 GHEBRN CCN(CC)C(=O)CSc1nnc(NN=C(C)c2ccc3ccccc3c2)[nH]1 ZINC000020608567 520493308 /nfs/dbraw/zinc/49/33/08/520493308.db2.gz YGVRTYDKSXYKGI-HYARGMPZSA-N 0 0 396.520 3.755 40 30 GHEBRN CCOc1cccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)c1 ZINC000019959955 521415991 /nfs/dbraw/zinc/41/59/91/521415991.db2.gz VXTIUQFFTGFXRW-QVKFZJNVSA-N 0 0 390.443 3.994 40 30 GHEBRN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\c1ccccc1 ZINC000020608973 521529469 /nfs/dbraw/zinc/52/94/69/521529469.db2.gz JWTUKQYCWSHUJL-SLNYWTKHSA-N 0 0 383.473 3.675 40 30 GHEBRN CCOc1ccccc1[C@H]1C2C(=O)C[C@H](c3ccco3)CC2=Nc2nc(C)nn21 ZINC000022608805 521590840 /nfs/dbraw/zinc/59/08/40/521590840.db2.gz VBWZTSCFTGAJSS-SZNDQCEHSA-N 0 0 390.443 3.994 40 30 GHEBRN O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(N2CCOCC2)o1 ZINC000409021215 534782954 /nfs/dbraw/zinc/78/29/54/534782954.db2.gz ZDHRVDOZRHIJLI-PTNGSMBKSA-N 0 0 389.864 3.661 40 30 GHEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3)c(OCC)c2)C1=O ZINC000409124866 526406032 /nfs/dbraw/zinc/40/60/32/526406032.db2.gz LBUZGOBXNDQSKT-QGOAFFKASA-N 0 0 378.428 3.743 40 30 GHEBRN C=CCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCCC[C@@H]2C)n1 ZINC000225924716 526664208 /nfs/dbraw/zinc/66/42/08/526664208.db2.gz XOHDJPCZNJNJJH-INIZCTEOSA-N 0 0 388.585 3.564 40 30 GHEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccnc1 ZINC000409293962 526875654 /nfs/dbraw/zinc/87/56/54/526875654.db2.gz KIQQCEWQWSWKIN-UHFFFAOYSA-N 0 0 385.265 3.734 40 30 GHEBRN C=CCOc1cccc(NC(=S)NCc2ccc(N3CCOCC3)cc2)c1 ZINC000225421757 526920303 /nfs/dbraw/zinc/92/03/03/526920303.db2.gz ZRGGQUHONXIMPL-UHFFFAOYSA-N 0 0 383.517 3.575 40 30 GHEBRN C=CCOc1cccc(NC(=S)NCc2ccccc2CN2CCOCC2)c1 ZINC000225778731 526920603 /nfs/dbraw/zinc/92/06/03/526920603.db2.gz HNZOEJLACSCNLN-UHFFFAOYSA-N 0 0 397.544 3.570 40 30 GHEBRN C=CCn1c(Cc2cccc3ccccc32)nnc1SCC(=O)NC1CC1 ZINC000408560145 527325607 /nfs/dbraw/zinc/32/56/07/527325607.db2.gz BOSDEVRPSLTWPK-UHFFFAOYSA-N 0 0 378.501 3.579 40 30 GHEBRN Nc1nc(N2CCCCC2)nc2c1[C@@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 ZINC000020673729 527555391 /nfs/dbraw/zinc/55/53/91/527555391.db2.gz XNPOIYSLSGGTNU-KRWDZBQOSA-N 0 0 393.466 3.753 40 30 GHEBRN CCCCCCCCNC(=O)c1cccc(N2C(=O)c3cccnc3C2=O)c1 ZINC000408723112 528128871 /nfs/dbraw/zinc/12/88/71/528128871.db2.gz ZKDVWWQPWCTPGM-UHFFFAOYSA-N 0 0 379.460 3.973 40 30 GHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cccs2)C1=O ZINC000409050976 528619094 /nfs/dbraw/zinc/61/90/94/528619094.db2.gz FRFMHRXBFQAXPS-PTNGSMBKSA-N 0 0 399.493 3.918 40 30 GHEBRN CC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(C#N)cc2)C[C@H]1C(C)C ZINC000030882037 560089857 /nfs/dbraw/zinc/08/98/57/560089857.db2.gz FACCPGFUPYMWIG-FKBYEOEOSA-N 0 0 381.520 3.555 40 30 biogenic,in-vitro GHEBRN C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCC ZINC000223549183 570263866 /nfs/dbraw/zinc/26/38/66/570263866.db2.gz VSFAFSDOSZECLD-JOCHJYFZSA-N 0 0 380.488 3.867 40 30 GHEBRN Cc1ncc(-c2ccncc2)c([C@@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1 ZINC000013996959 570266485 /nfs/dbraw/zinc/26/64/85/570266485.db2.gz MARRREFXKYPRJA-HXUWFJFHSA-N 0 0 383.455 3.739 40 30 GHEBRN C=CCN1C(=O)/C(=C\c2ccc3c(c2)[C@H](C)CC(C)(C)N3CC)C(=O)NC1=S ZINC000208308371 570309763 /nfs/dbraw/zinc/30/97/63/570309763.db2.gz OLGPBZBKJGUPOY-MTOJCTJASA-N 0 0 397.544 3.611 40 30 GHEBRN COc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1 ZINC000035311901 570323114 /nfs/dbraw/zinc/32/31/14/570323114.db2.gz FKISDVSUDANWPS-UHFFFAOYSA-N 0 0 393.424 3.575 40 30 GHEBRN COc1ccc(OCc2nc(SCc3cccc(F)c3)nc(N)c2C#N)cc1 ZINC000223695139 570324484 /nfs/dbraw/zinc/32/44/84/570324484.db2.gz LLWKGOJZVLCXEU-UHFFFAOYSA-N 0 0 396.447 3.949 40 30 GHEBRN Cc1cc2cc(C#N)c(NCCNC(=O)c3ccc(F)c(F)c3)nc2cc1C ZINC000004964556 570382249 /nfs/dbraw/zinc/38/22/49/570382249.db2.gz XJLLYIPODMMIMY-UHFFFAOYSA-N 0 0 380.398 3.843 40 30 GHEBRN Cc1cc(C)c(CN=Nc2ccc(S(=O)(=O)N3CCCCC3)cn2)c(C)c1 ZINC000024046390 570407959 /nfs/dbraw/zinc/40/79/59/570407959.db2.gz FVQUKQPOBBZRMZ-HYARGMPZSA-N 0 0 386.521 3.627 40 30 GHEBRN C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(SC)cc1 ZINC000224988735 570445869 /nfs/dbraw/zinc/44/58/69/570445869.db2.gz YCQNTSQGQQBXQZ-UHFFFAOYSA-N 0 0 394.474 3.707 40 30 GHEBRN CC(N=Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc([N+](=O)[O-])cc1 ZINC000005909606 570461560 /nfs/dbraw/zinc/46/15/60/570461560.db2.gz PJHQVOPCGWYAJU-ODLFYWEKSA-N 0 0 383.389 3.885 40 30 GHEBRN COCCOC(=O)Oc1ccc([C@@H]2C(F)=C(N)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000106461772 570492496 /nfs/dbraw/zinc/49/24/96/570492496.db2.gz KMOWEAGSDDGXQY-INIZCTEOSA-N 0 0 389.423 3.771 40 30 GHEBRN C=CCSc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1 ZINC000004161587 570620550 /nfs/dbraw/zinc/62/05/50/570620550.db2.gz AJEDHUMECPZREK-UHFFFAOYSA-N 0 0 382.485 3.935 40 30 GHEBRN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl ZINC000006238837 570668911 /nfs/dbraw/zinc/66/89/11/570668911.db2.gz WNMMSQWCAAURMZ-GOSISDBHSA-N 0 0 385.847 3.955 40 30 GHEBRN Cn1cnnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000000879568 570679285 /nfs/dbraw/zinc/67/92/85/570679285.db2.gz YPZULNPRILJHAQ-LLVKDONJSA-N 0 0 389.550 3.630 40 30 GHEBRN C=CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCC(C)CC1 ZINC000226279006 570936329 /nfs/dbraw/zinc/93/63/29/570936329.db2.gz IYQNWMZSZGBOEU-UHFFFAOYSA-N 0 0 384.398 3.791 40 30 GHEBRN Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006044039 856597356 /nfs/dbraw/zinc/59/73/56/856597356.db2.gz UCKKTIVJUALMHK-WSDLNYQXSA-N 0 0 393.472 3.836 40 30 GHEBRN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000030969725 877606113 /nfs/dbraw/zinc/60/61/13/877606113.db2.gz SPNKEDCIOWRWAX-FUHWJXTLSA-N 0 0 384.549 3.842 40 30 GHEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](C#N)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000218225837 895255430 /nfs/dbraw/zinc/25/54/30/895255430.db2.gz IQUCXSAAPCXLAT-YESZJQIVSA-N 0 0 376.275 3.837 40 30 GHEBRN N#Cc1c(N)n(Cc2ccc(Br)cc2)nc1Cc1ccc(F)cc1 ZINC000225843465 898810879 /nfs/dbraw/zinc/81/08/79/898810879.db2.gz PTBLWMBDMHAVJL-UHFFFAOYSA-N 0 0 385.240 3.878 40 30 GHEBRN COc1ccc(C(=O)O/N=C2\CCc3c2c(OC)ccc3Br)cc1 ZINC000008116994 921245861 /nfs/dbraw/zinc/24/58/61/921245861.db2.gz KGYBWBMDBZNSFD-HMMYKYKNSA-N 0 0 390.233 3.974 40 30 GHEBRN COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1I ZINC000408913464 231130196 /nfs/dbraw/zinc/13/01/96/231130196.db2.gz UYVLMBYDPVXROB-SXGWCWSVSA-N 0 0 397.172 3.654 40 30 GHEBRN COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1O ZINC000408931586 231133257 /nfs/dbraw/zinc/13/32/57/231133257.db2.gz NOHRGDZVNJVKGA-UDWIEESQSA-N 0 0 391.265 3.751 40 30 GHEBRN COc1cc(C=NN2C(=O)CSC2=S)ccc1OCc1ccc(C)cc1 ZINC000409341739 231193039 /nfs/dbraw/zinc/19/30/39/231193039.db2.gz BTDUSDBHJFOFBX-JMIUGGIZSA-N 0 0 386.498 3.777 40 30 GHEBRN Cc1nn(-c2ccccc2)c(N2CCCC2)c1CN=Nc1nc(C)cc(C)n1 ZINC000007778406 209745423 /nfs/dbraw/zinc/74/54/23/209745423.db2.gz VUMQJIHGWMEBRV-HYARGMPZSA-N 0 0 375.480 3.634 40 30 GHEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(F)cc1)OCCO3 ZINC000035289040 209611616 /nfs/dbraw/zinc/61/16/16/209611616.db2.gz NXLUIYLQTARSRO-UHFFFAOYSA-N 0 0 395.415 3.748 40 30 GHEBRN O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1ccc(O)c(O)c1 ZINC000005376381 209590531 /nfs/dbraw/zinc/59/05/31/209590531.db2.gz QAMFKETZBRLKFO-ZSOIEALJSA-N 0 0 391.246 3.752 40 30 GHEBRN N#CCCSc1ccccc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000004176937 209189211 /nfs/dbraw/zinc/18/92/11/209189211.db2.gz LHFMNOZCURBPRQ-UHFFFAOYSA-N 0 0 379.441 3.598 40 30 GHEBRN C=CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)c2ccccc21 ZINC000003637599 209137252 /nfs/dbraw/zinc/13/72/52/209137252.db2.gz PZQFTGGIYFNNQB-WUKNDPDISA-N 0 0 381.229 3.845 40 30 GHEBRN COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1C ZINC000409281973 533433589 /nfs/dbraw/zinc/43/35/89/533433589.db2.gz NPJALCYWHPPIRM-UHFFFAOYSA-N 0 0 386.249 3.667 40 30 GHEBRN C/N=C1/S/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)C(=O)N1C ZINC000101503824 518572050 /nfs/dbraw/zinc/57/20/50/518572050.db2.gz JZIPSTWSXZWTJW-QLHXNQQISA-N 0 0 395.484 3.544 40 30 GHEBRN C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(OCC)cc1 ZINC000224596989 518802655 /nfs/dbraw/zinc/80/26/55/518802655.db2.gz MAGRGIMDCXMJMC-UHFFFAOYSA-N 0 0 389.473 3.562 40 30 GHEBRN C=CCN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224779982 518812768 /nfs/dbraw/zinc/81/27/68/518812768.db2.gz MCSJLDFCXRNNER-UHFFFAOYSA-N 0 0 396.852 3.947 40 30 GHEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1ccc(O)c(OC)c1 ZINC000020633298 518973839 /nfs/dbraw/zinc/97/38/39/518973839.db2.gz AISJOWHAOFGGQO-FQEVSTJZSA-N 0 0 391.427 3.769 40 30 GHEBRN Ic1ccc(/N=C\c2ccc(N3CCOCC3)cc2)cc1 ZINC000409101202 534540613 /nfs/dbraw/zinc/54/06/13/534540613.db2.gz AKFHUJIEBXSHAX-UYRXBGFRSA-N 0 0 392.240 3.878 40 30 GHEBRN Cc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000409211946 534667988 /nfs/dbraw/zinc/66/79/88/534667988.db2.gz KUVFVCSJLHSDDE-UFWORHAWSA-N 0 0 377.187 3.802 40 30 GHEBRN C=CCN(c1ccc(C(=O)Nc2cccc(SC)c2)cc1)S(C)(=O)=O ZINC000408548224 526385836 /nfs/dbraw/zinc/38/58/36/526385836.db2.gz QQFBNIVHUQBGIX-UHFFFAOYSA-N 0 0 376.503 3.613 40 30 GHEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC1CCC(C(C)(C)CC)CC1 ZINC000408709932 526659863 /nfs/dbraw/zinc/65/98/63/526659863.db2.gz ZROUXSIHWHIURK-UHFFFAOYSA-N 0 0 399.535 3.652 40 30 GHEBRN C=CCOc1c(Cl)cc(/C=C2\NC(=S)N(CCC)C2=O)cc1OCC ZINC000409091641 526821900 /nfs/dbraw/zinc/82/19/00/526821900.db2.gz QZEZPJDXNPDVGJ-UVTDQMKNSA-N 0 0 380.897 3.771 40 30 GHEBRN NC(=O)c1c(/N=C\c2cc(Br)ccc2O)sc2c1CCCC2 ZINC000100484803 527017735 /nfs/dbraw/zinc/01/77/35/527017735.db2.gz USJUBHRVUQVEKJ-UWVJOHFNSA-N 0 0 379.279 3.945 40 30 GHEBRN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(C)C2=O)cc1CC=C ZINC000408821481 527085791 /nfs/dbraw/zinc/08/57/91/527085791.db2.gz HZQDZUDZALIONZ-UVTDQMKNSA-N 0 0 392.274 3.856 40 30 GHEBRN CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)ccc1OC(C)=O ZINC000409038230 528199952 /nfs/dbraw/zinc/19/99/52/528199952.db2.gz UZPCESSTDBOJND-QPJQQBGISA-N 0 0 390.255 3.725 40 30 GHEBRN CC/N=C1\S/C(=C\c2cc(Br)c(O)c(OCC)c2)C(=O)N1CC ZINC000408857484 528829480 /nfs/dbraw/zinc/82/94/80/528829480.db2.gz ONRNFUIJKWJVCN-FMPUCSDASA-N 0 0 399.310 3.866 40 30 GHEBRN CC/N=C1\S/C(=C\c2cc(Br)c(N3CCCC3)o2)C(=O)N1CC ZINC000408851586 528829660 /nfs/dbraw/zinc/82/96/60/528829660.db2.gz DCGOYDWKLKMTGS-SZVONTKZSA-N 0 0 398.326 3.954 40 30 GHEBRN CC/N=C1/S/C(=C/c2cc(C)n(-c3ccc(C(N)=O)cc3)c2C)C(=O)N1CC ZINC000408930696 528829913 /nfs/dbraw/zinc/82/99/13/528829913.db2.gz AWOFSPAARYHLPJ-WNEPPRNQSA-N 0 0 396.516 3.505 40 30 GHEBRN Cc1cc2nc(CO[C@H]3CN(Cc4cccc(C#N)c4)C[C@H]3F)[nH]c2cc1C ZINC000096112333 560060782 /nfs/dbraw/zinc/06/07/82/560060782.db2.gz UPDDDBOYGURWID-NQIIRXRSSA-N 0 0 378.451 3.791 40 30 biogenic,in-vitro GHEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)NCc2cccc(F)c2)CC1 ZINC000012116491 570235508 /nfs/dbraw/zinc/23/55/08/570235508.db2.gz HEBGQIYHSPUMQN-UHFFFAOYSA-N 0 0 392.478 3.894 40 30 GHEBRN C=CCN(c1ccccc1C(=O)OCC)S(=O)(=O)c1ccc(SC)cc1 ZINC000224977871 570443760 /nfs/dbraw/zinc/44/37/60/570443760.db2.gz SDDUMIGZPYJSKB-UHFFFAOYSA-N 0 0 391.514 3.967 40 30 GHEBRN Cc1cc(C=NN2C(=O)NC3(CCCCC3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000008125943 570679268 /nfs/dbraw/zinc/67/92/68/570679268.db2.gz RXOLORJZSPXHBD-OEAKJJBVSA-N 0 0 378.476 3.991 40 30 GHEBRN CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408934526 570686831 /nfs/dbraw/zinc/68/68/31/570686831.db2.gz DXELAHXJUZBFRR-LICLKQGHSA-N 0 0 382.372 3.889 40 30 GHEBRN CCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2ccccc2)[C@@H](C#N)[C@@H]1c1ccc(Cl)cc1 ZINC000004566121 570728757 /nfs/dbraw/zinc/72/87/57/570728757.db2.gz NCCZHVZRRIMXQV-LLMJNHHCSA-N 0 0 397.858 3.603 40 30 GHEBRN C=CCSC1=NN2[C@@H](c3ccc(OCC)cc3)Nc3ccccc3[C@H]2C(=O)N1 ZINC000588229367 570746313 /nfs/dbraw/zinc/74/63/13/570746313.db2.gz YIKXCXBHSGQFKH-OALUTQOASA-N 0 0 394.500 3.873 40 30 GHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccnc1 ZINC000007504473 570760108 /nfs/dbraw/zinc/76/01/08/570760108.db2.gz FSSPSBAAMBNYMP-KRWDZBQOSA-N 0 0 386.473 3.537 40 30 GHEBRN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)c1 ZINC000004541137 570896792 /nfs/dbraw/zinc/89/67/92/570896792.db2.gz RCIHQAGNYZTZMR-LJQANCHMSA-N 0 0 399.443 3.602 40 30 GHEBRN C=CCNc1nnc(SCC(=O)Nc2ccccc2OC)c2ccccc12 ZINC000015935476 570908987 /nfs/dbraw/zinc/90/89/87/570908987.db2.gz WQTMOELVHVBQJU-UHFFFAOYSA-N 0 0 380.473 3.967 40 30 GHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(O)c1 ZINC000004186897 570967442 /nfs/dbraw/zinc/96/74/42/570967442.db2.gz ACTWUIQIPUOVDZ-GCKAQTDUSA-N 0 0 378.428 3.623 40 30 GHEBRN Cc1cc(N2CCCC2)c(F)cc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000107892222 856619235 /nfs/dbraw/zinc/61/92/35/856619235.db2.gz UKLQIQHQAJMQHR-RGVLZGJSSA-N 0 0 387.371 3.997 40 30 GHEBRN CCOC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1 ZINC000242687280 863013542 /nfs/dbraw/zinc/01/35/42/863013542.db2.gz UDMMOBAGWUVIBG-GUDVDZBRSA-N 0 0 375.877 3.826 40 30 GHEBRN Cc1ccccc1OCC(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000408627750 923911717 /nfs/dbraw/zinc/91/17/17/923911717.db2.gz NJUKZRHVPGLGTF-LBPRGKRZSA-N 0 0 399.541 3.945 40 30 GHEBRN Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)o1 ZINC000409146032 231171469 /nfs/dbraw/zinc/17/14/69/231171469.db2.gz RQZYCOZBFXHWQK-OFBDRLLGSA-N 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ASELWZKSDVYTMX-JTQLQIEISA-N 0 0 375.544 3.862 40 30 GHEBRN C=CCN(c1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000224653357 570423370 /nfs/dbraw/zinc/42/33/70/570423370.db2.gz PVJRUIQRYKHMKW-UHFFFAOYSA-N 0 0 376.434 3.602 40 30 GHEBRN C=CCN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224834070 570434757 /nfs/dbraw/zinc/43/47/57/570434757.db2.gz LMEDIOAMGJTBLB-UHFFFAOYSA-N 0 0 379.865 3.801 40 30 GHEBRN C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(OC)cc1 ZINC000224868133 570436647 /nfs/dbraw/zinc/43/66/47/570436647.db2.gz PRPANHQBOVEZSH-UHFFFAOYSA-N 0 0 395.864 3.517 40 30 GHEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000005457868 570440475 /nfs/dbraw/zinc/44/04/75/570440475.db2.gz UHHZVELHQSJJAH-CQSZACIVSA-N 0 0 381.350 3.560 40 30 GHEBRN C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc(F)cc1 ZINC000224920981 570441806 /nfs/dbraw/zinc/44/18/06/570441806.db2.gz GPTSZCKJMPHAOP-UHFFFAOYSA-N 0 0 383.828 3.647 40 30 GHEBRN C=CCNC(=O)CSc1nnc(-c2ccoc2C)n1[C@@H](C)c1ccccc1 ZINC000004860717 570640481 /nfs/dbraw/zinc/64/04/81/570640481.db2.gz XFNNSDBMFXWOEV-AWEZNQCLSA-N 0 0 382.489 3.850 40 30 GHEBRN C=CCc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OCC)c1O ZINC000059303323 570655095 /nfs/dbraw/zinc/65/50/95/570655095.db2.gz GFHHEFOCLBJJOK-YBFXNURJSA-N 0 0 386.364 3.782 40 30 GHEBRN CCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2ccccc2)[C@@H](C#N)[C@H]1c1ccc(Cl)cc1 ZINC000004566119 570728713 /nfs/dbraw/zinc/72/87/13/570728713.db2.gz NCCZHVZRRIMXQV-RJJVWVDVSA-N 0 0 397.858 3.603 40 30 GHEBRN C=CCn1c(SCCC(=O)OCC)nc2sc3c(c2c1=O)CCCC3 ZINC000036644088 570819492 /nfs/dbraw/zinc/81/94/92/570819492.db2.gz BHIWXCNXQXKZGX-UHFFFAOYSA-N 0 0 378.519 3.568 40 30 GHEBRN CCN(CC)c1ccc(CN=Nc2nc(C)cc(COC)c2C#N)c(OC)c1 ZINC000015224735 570904177 /nfs/dbraw/zinc/90/41/77/570904177.db2.gz UCMWRRGKPAMCBA-YDZHTSKRSA-N 0 0 381.480 3.709 40 30 GHEBRN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000019087902 570923805 /nfs/dbraw/zinc/92/38/05/570923805.db2.gz JNGPARRXXCXUBZ-NRFANRHFSA-N 0 0 390.439 3.704 40 30 GHEBRN Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/n1c(C)nc2ccccc2c1=O ZINC000003538377 570960708 /nfs/dbraw/zinc/96/07/08/570960708.db2.gz JDYFYCLARUNNIP-FSJBWODESA-N 0 0 391.862 3.794 40 30 GHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1 ZINC000004406231 570973809 /nfs/dbraw/zinc/97/38/09/570973809.db2.gz AUTHIGPVRCOTLD-DRWCTHJISA-N 0 0 392.455 3.926 40 30 GHEBRN C#C[C@@]1(O)CCC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C ZINC000061894808 570993984 /nfs/dbraw/zinc/99/39/84/570993984.db2.gz FNLAEOVBNXMZCC-MDCCVWALSA-N 0 0 386.532 3.894 40 30 GHEBRN N#CC1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1 ZINC000218382326 862679172 /nfs/dbraw/zinc/67/91/72/862679172.db2.gz YKWAEXZLWNAEKA-HZPDHXFCSA-N 0 0 377.252 3.967 40 30 GHEBRN N#C[C@@]1(C=O)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000242425578 859353166 /nfs/dbraw/zinc/35/31/66/859353166.db2.gz BPGVBKPHFQTEDA-ZACQAIPSSA-N 0 0 380.252 3.642 40 30 GHEBRN C=CCn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(C)cc1 ZINC000033537764 893623209 /nfs/dbraw/zinc/62/32/09/893623209.db2.gz LZLXFDFNIRCFKV-UHFFFAOYSA-N 0 0 378.501 3.995 40 30 GHEBRN Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C#N)cc3)C2=O)c1 ZINC000409161432 231172999 /nfs/dbraw/zinc/17/29/99/231172999.db2.gz XEHQIKNWKCEAQY-LICLKQGHSA-N 0 0 377.425 3.542 40 30 GHEBRN O=C(COc1ccc(Br)cc1/C=N/[O-])Nc1ccc(Cl)cc1 ZINC000409222170 231183588 /nfs/dbraw/zinc/18/35/88/231183588.db2.gz BZHQTBOEFUJGOV-QGMBQPNBSA-N 0 0 383.629 3.928 40 30 GHEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cccc(OCc2ccccc2F)c1 ZINC000409347205 231193358 /nfs/dbraw/zinc/19/33/58/231193358.db2.gz NDBRUNRLIQAYJM-UHFFFAOYSA-N 0 0 389.386 3.702 40 30 GHEBRN N#Cc1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)cc1 ZINC000005969178 209624322 /nfs/dbraw/zinc/62/43/22/209624322.db2.gz YUEAUTMBATVGIO-UHFFFAOYSA-N 0 0 399.406 3.606 40 30 GHEBRN C=CCc1cc(CN2CCC(C(=O)c3cccnc3)CC2)cc(OC)c1OC ZINC000012188223 209162783 /nfs/dbraw/zinc/16/27/83/209162783.db2.gz OMZQHLBMABAUEB-UHFFFAOYSA-N 0 0 380.488 3.922 40 30 GHEBRN CCOC(=O)CS[C@@H]1Oc2ccccc2C(=O)C1=CNc1ccc(OC)cc1 ZINC000100995293 211393926 /nfs/dbraw/zinc/39/39/26/211393926.db2.gz FWLIYCREWDSSQO-ZIBIDDQLSA-N 0 0 399.468 3.889 40 30 GHEBRN COc1cc([N+](=O)[O-])ccc1-c1ccc(CN=Nc2ncccc2[N+](=O)[O-])o1 ZINC000409097844 533134111 /nfs/dbraw/zinc/13/41/11/533134111.db2.gz NQUYCUPGIWPPJG-VXLYETTFSA-N 0 0 383.320 3.613 40 30 GHEBRN COC(=O)C1=C(C)N(c2ccccc2)C(=Cc2ccc(OC)cc2OC)C1=O ZINC000408974269 533268603 /nfs/dbraw/zinc/26/86/03/533268603.db2.gz DROLVEWIJIXQMK-LDADJPATSA-N 0 0 379.412 3.581 40 30 GHEBRN COc1ccc(Br)cc1/C=N/NCc1ccc(OC)c(OC)c1 ZINC000020196343 533263924 /nfs/dbraw/zinc/26/39/24/533263924.db2.gz HTEPYFNFCDAAKV-RGVLZGJSSA-N 0 0 379.254 3.599 40 30 GHEBRN COc1cc(C#N)cc(I)c1OCc1ccc(F)cc1 ZINC000408536938 533493421 /nfs/dbraw/zinc/49/34/21/533493421.db2.gz BPSYXVOQAMYNGO-UHFFFAOYSA-N 0 0 383.160 3.890 40 30 GHEBRN C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000224980709 518809263 /nfs/dbraw/zinc/80/92/63/518809263.db2.gz FILQFESNTUNWDT-UHFFFAOYSA-N 0 0 377.487 3.576 40 30 GHEBRN C=CCN1C(=O)[C@@H](C(=O)Nc2cccc(C)c2)[C@@H]2C[C@@]1(C)Oc1ccccc12 ZINC000012378248 518842845 /nfs/dbraw/zinc/84/28/45/518842845.db2.gz IBEMTEADOXCYPF-KKLQWCBXSA-N 0 0 376.456 3.860 40 30 GHEBRN CCCCCCCC/C=C\CCCCCCCC(=O)N=C(C(N)=O)C(N)=O ZINC000104119606 519969268 /nfs/dbraw/zinc/96/92/68/519969268.db2.gz DWPKPSSDPOFMQI-KTKRTIGZSA-N 0 0 379.545 3.962 40 30 GHEBRN CCOC(=O)C(=O)C(=NNc1ccccc1C(F)(F)F)C(=O)c1cccs1 ZINC000002557524 520402241 /nfs/dbraw/zinc/40/22/41/520402241.db2.gz MWQXPTFNZGVZCU-LPYMAVHISA-N 0 0 398.362 3.550 40 30 GHEBRN COC(=O)c1ccc(/C=N/OCCOc2ccc(Br)cc2)cc1 ZINC000006638034 521935631 /nfs/dbraw/zinc/93/56/31/521935631.db2.gz PIWDGYIWXCUBMU-XDHOZWIPSA-N 0 0 378.222 3.665 40 30 GHEBRN O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1cccc(O)c1)c1ccccc1 ZINC000066088163 526270455 /nfs/dbraw/zinc/27/04/55/526270455.db2.gz ILGYIZYSHZGJDQ-HXUWFJFHSA-N 0 0 387.391 3.881 40 30 GHEBRN C=CCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Br ZINC000408740849 526834792 /nfs/dbraw/zinc/83/47/92/526834792.db2.gz IOIJBETYIJMFOG-GIJQJNRQSA-N 0 0 377.198 3.763 40 30 GHEBRN O=C1CCCC2=C1[C@@H]([C@@H]1CC=CCC1)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000020673976 526966589 /nfs/dbraw/zinc/96/65/89/526966589.db2.gz CAPVEHCSKDCDTB-RHSMWYFYSA-N 0 0 380.492 3.633 40 30 GHEBRN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCCC ZINC000409085469 527228302 /nfs/dbraw/zinc/22/83/02/527228302.db2.gz ZATFBAGUYWTGHS-SFQUDFHCSA-N 0 0 388.489 3.709 40 30 GHEBRN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1O ZINC000408598744 527337124 /nfs/dbraw/zinc/33/71/24/527337124.db2.gz AMUDQEVKDDXNPZ-UHFFFAOYSA-N 0 0 384.436 3.707 40 30 GHEBRN Nc1nc(N2CCCCC2)nc2c1[C@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 ZINC000020673727 527554612 /nfs/dbraw/zinc/55/46/12/527554612.db2.gz XNPOIYSLSGGTNU-QGZVFWFLSA-N 0 0 393.466 3.753 40 30 GHEBRN CCC[NH+]=C(CCC)C1=C([O-])[C@@H](C(=O)OCC)[C@@H](C[C@@H](C)SCC)CC1=O ZINC000103217350 528161363 /nfs/dbraw/zinc/16/13/63/528161363.db2.gz SDEDOURAMKIHON-UFYIUTPJSA-N 0 0 397.581 3.909 40 30 GHEBRN CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1O[C@H](C)CC ZINC000409351386 528256082 /nfs/dbraw/zinc/25/60/82/528256082.db2.gz SREXJJBREILKJW-CQSZACIVSA-N 0 0 381.432 3.560 40 30 GHEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1 ZINC000408993987 528841634 /nfs/dbraw/zinc/84/16/34/528841634.db2.gz XUSVQWBKNHXODW-PDGQHHTCSA-N 0 0 396.468 3.829 40 30 GHEBRN CCN1C(=O)/C(=C\c2ccc(O)cc2O)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408912691 528944224 /nfs/dbraw/zinc/94/42/24/528944224.db2.gz QXYLWNIDRIBSEU-CZZIWQEQSA-N 0 0 398.440 3.508 40 30 GHEBRN N#Cc1cccc(CN2CCOC[C@H]2c2nc(-c3ccc(F)cc3F)c[nH]2)c1 ZINC000072322029 560076305 /nfs/dbraw/zinc/07/63/05/560076305.db2.gz TVPPTYCNQQJVTM-FQEVSTJZSA-N 0 0 380.398 3.800 40 30 biogenic,in-vitro GHEBRN CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C1\NC(=O)/C(=C3\c4ccccc4NC3=O)S1)C2 ZINC000010272209 570263116 /nfs/dbraw/zinc/26/31/16/570263116.db2.gz OAVDCIKHNKFDAA-GSTZRXIZSA-N 0 0 394.500 3.771 40 30 GHEBRN COc1ccc(C(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1 ZINC000035313623 570323131 /nfs/dbraw/zinc/32/31/31/570323131.db2.gz CUTVMCLTETVJNI-UHFFFAOYSA-N 0 0 378.409 3.819 40 30 GHEBRN O=C(COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)NCc1ccccc1 ZINC000408575817 570342263 /nfs/dbraw/zinc/34/22/63/570342263.db2.gz NQUYBNLQGWWKFU-UHFFFAOYSA-N 0 0 397.430 3.844 40 30 GHEBRN COC[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000242548841 570359663 /nfs/dbraw/zinc/35/96/63/570359663.db2.gz LVVBPJUYLQELHU-RCCFBDPRSA-N 0 0 379.840 3.575 40 30 GHEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1 ZINC000008117448 570360811 /nfs/dbraw/zinc/36/08/11/570360811.db2.gz SKJRZHAMAXAESI-UHFFFAOYSA-N 0 0 394.500 3.794 40 30 GHEBRN C[C@@H](OCCO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](C)[C@]12C ZINC000118922816 570368042 /nfs/dbraw/zinc/36/80/42/570368042.db2.gz QYNFANMFCUHLFE-MVMTYPKWSA-N 0 0 390.564 3.749 40 30 GHEBRN C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@@]21C ZINC000118931873 570368750 /nfs/dbraw/zinc/36/87/50/570368750.db2.gz PFQNFOUXMWTIHZ-SYVORCANSA-N 0 0 395.337 3.966 40 30 GHEBRN CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC)C(=O)N2c2ccccc2)cc1 ZINC000004538109 570382594 /nfs/dbraw/zinc/38/25/94/570382594.db2.gz VIEATHUZUHWCKL-NHKNDPDJSA-N 0 0 388.514 3.852 40 30 GHEBRN Cc1nc(Cl)nc([C@@H](C#N)c2nc3ccccc3n2C)c1Br ZINC000005336446 570434368 /nfs/dbraw/zinc/43/43/68/570434368.db2.gz XPXNEBRMYDAMIT-SECBINFHSA-N 0 0 376.645 3.743 40 30 GHEBRN C=CCOc1cccc(NC(=S)NCc2ccccc2CN2CCCC2=O)c1 ZINC000225652928 570457297 /nfs/dbraw/zinc/45/72/97/570457297.db2.gz YGDGUZWWEQVHNY-UHFFFAOYSA-N 0 0 395.528 3.860 40 30 GHEBRN COc1ccccc1NC(=S)N/N=C(\C)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000006299259 570476122 /nfs/dbraw/zinc/47/61/22/570476122.db2.gz WUBIXVLHXNWDPT-VXLYETTFSA-N 0 0 378.841 3.967 40 30 GHEBRN CN(C)c1ccc(/C=C2/CN(C)C/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000031667349 570505265 /nfs/dbraw/zinc/50/52/65/570505265.db2.gz KFJPMPQKBODYEB-SIBCGJTDSA-N 0 0 375.516 3.800 40 30 GHEBRN C=CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000224732443 570527333 /nfs/dbraw/zinc/52/73/33/570527333.db2.gz BKFPUVKKBNABCQ-UHFFFAOYSA-N 0 0 391.290 3.896 40 30 GHEBRN C=CCNC(=O)CSc1ncnc2c(-c3ccc(Cl)cc3)nsc21 ZINC000004860894 570640513 /nfs/dbraw/zinc/64/05/13/570640513.db2.gz RMQXBJVOCODEKM-UHFFFAOYSA-N 0 0 376.894 3.801 40 30 GHEBRN CC(=O)Oc1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cn3)c2C)cc1 ZINC000004893677 570644468 /nfs/dbraw/zinc/64/44/68/570644468.db2.gz PETNFBGKQHMUCD-SSDVNMTOSA-N 0 0 393.403 3.769 40 30 GHEBRN Cc1cc(NC(=O)Nc2ccc(C#N)cc2)c(=O)n(Cc2cccc(F)c2)c1 ZINC000005000921 570651501 /nfs/dbraw/zinc/65/15/01/570651501.db2.gz LNMJRUBCSBHZJP-UHFFFAOYSA-N 0 0 376.391 3.860 40 30 GHEBRN O=C1c2ccccc2C(=O)N1/N=C/c1cccn1-c1cccc(Br)c1 ZINC000409012537 570694150 /nfs/dbraw/zinc/69/41/50/570694150.db2.gz KDNVRXVIIPCWHM-CIAFOILYSA-N 0 0 394.228 3.870 40 30 GHEBRN C=CCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCCC[C@H]2C)n1 ZINC000260723282 570700263 /nfs/dbraw/zinc/70/02/63/570700263.db2.gz XOHDJPCZNJNJJH-MRXNPFEDSA-N 0 0 388.585 3.564 40 30 GHEBRN COc1ccc2nc(SCC(=O)NCc3ccc(C)cc3)c(C#N)cc2c1 ZINC000000915340 570725092 /nfs/dbraw/zinc/72/50/92/570725092.db2.gz MKCAIUHFONKQAG-UHFFFAOYSA-N 0 0 377.469 3.832 40 30 GHEBRN Cc1ccc2c(c1)-c1c(C#N)c(N)nc(-c3ccccc3)c1CCS2(=O)=O ZINC000031895429 570910016 /nfs/dbraw/zinc/91/00/16/570910016.db2.gz UTZXAYUGRFUTPT-UHFFFAOYSA-N 0 0 375.453 3.508 40 30 GHEBRN O=C[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000225645344 861232171 /nfs/dbraw/zinc/23/21/71/861232171.db2.gz UVMUYCQDYVHVMJ-BZUAXINKSA-N 0 0 399.693 3.857 40 30 GHEBRN COc1cccc(/N=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)c1 ZINC000146644832 856627223 /nfs/dbraw/zinc/62/72/23/856627223.db2.gz XSELENHNOIKQQE-LPYMAVHISA-N 0 0 383.473 3.501 40 30 GHEBRN O=C1ON=C(c2ccc(Br)cc2)/C1=C/C1=COc2ccccc2O1 ZINC000012360075 859227474 /nfs/dbraw/zinc/22/74/74/859227474.db2.gz YFIIQBXECYPDCS-ZROIWOOFSA-N 0 0 384.185 3.949 40 30 GHEBRN Cc1ccc(NC(=O)/C(=N\Nc2ccccc2)Sc2nncn2C)c(C)c1 ZINC000096191952 914226361 /nfs/dbraw/zinc/22/63/61/914226361.db2.gz ZRZDAYFZNBLIFH-PTGBLXJZSA-N 0 0 380.477 3.588 40 30 GHEBRN COc1ccc(C2(C(=O)Nc3ccc(OC(C)=O)c(C#N)c3)CCCC2)cc1 ZINC000225754846 898800054 /nfs/dbraw/zinc/80/00/54/898800054.db2.gz DMXMXZWUGMEJJZ-UHFFFAOYSA-N 0 0 378.428 3.943 40 30 GHEBRN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccco1 ZINC000006478242 917044822 /nfs/dbraw/zinc/04/48/22/917044822.db2.gz AJWIPWWRMBTJQC-UHFFFAOYSA-N 0 0 399.432 3.672 40 30 GHEBRN COCc1cc(C)nc(SCC(=O)Nc2sc(C)c(C)c2C#N)c1C#N ZINC000006961391 918174400 /nfs/dbraw/zinc/17/44/00/918174400.db2.gz HSIHRENDZHYBRO-UHFFFAOYSA-N 0 0 386.502 3.689 40 30 GHEBRN COc1cc(OC)c(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Br ZINC000408589590 231070039 /nfs/dbraw/zinc/07/00/39/231070039.db2.gz DYDOXOKJZRIUPG-GIJQJNRQSA-N 0 0 395.209 3.925 40 30 GHEBRN O=S(=O)(c1ccc(/N=C/c2ccncc2)cc1)N1CCc2ccccc2C1 ZINC000408730671 231107553 /nfs/dbraw/zinc/10/75/53/231107553.db2.gz SZTIAXJEHCTHPS-HZHRSRAPSA-N 0 0 377.469 3.579 40 30 GHEBRN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccnc1)c1ccc(F)cc1 ZINC000005409277 211567820 /nfs/dbraw/zinc/56/78/20/211567820.db2.gz TUDRHROYNOSDQR-FQEVSTJZSA-N 0 0 388.398 3.999 40 30 GHEBRN C=C1C(=NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)C=CC(=O)C1C ZINC000101027908 211394639 /nfs/dbraw/zinc/39/46/39/211394639.db2.gz BPNHVAFYFDBDNA-UNJMICPPSA-N 0 0 378.453 3.738 40 30 GHEBRN N#Cc1c(N)c(C#N)c(-c2cccc(Br)c2)nc1Br ZINC000078549683 211147532 /nfs/dbraw/zinc/14/75/32/211147532.db2.gz LMCSQHAUZDTXJK-UHFFFAOYSA-N 0 0 378.027 3.599 40 30 GHEBRN COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OC ZINC000409080541 533473201 /nfs/dbraw/zinc/47/32/01/533473201.db2.gz IKZVGHNKNSWNLS-JYRVWZFOSA-N 0 0 388.217 3.811 40 30 GHEBRN C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224744437 518806438 /nfs/dbraw/zinc/80/64/38/518806438.db2.gz 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Cc1cc(/C=N\O)cc(C)c1OS(=O)(=O)c1ccc(Br)cc1 ZINC000256051717 858470502 /nfs/dbraw/zinc/47/05/02/858470502.db2.gz KHVGIEXWYCOATI-MFOYZWKCSA-N 0 0 384.251 3.642 40 30 GHEBRN N#Cc1ccc(C(=O)Nc2ccc(I)cc2F)c(F)c1 ZINC000408620542 231083368 /nfs/dbraw/zinc/08/33/68/231083368.db2.gz HFSCQQNQDXDFCU-UHFFFAOYSA-N 0 0 384.123 3.693 40 30 GHEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccccc1OCc1ccccc1F ZINC000409354051 231195081 /nfs/dbraw/zinc/19/50/81/231195081.db2.gz XHCKHGKAOSNTOL-UHFFFAOYSA-N 0 0 389.386 3.702 40 30 GHEBRN COc1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000035288716 209610338 /nfs/dbraw/zinc/61/03/38/209610338.db2.gz RTUMWSJCFDDEET-UHFFFAOYSA-N 0 0 393.424 3.575 40 30 GHEBRN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(c2ccc(C)cc2)CC1 ZINC000219855359 209187568 /nfs/dbraw/zinc/18/75/68/209187568.db2.gz SMKXHNZLMKDCRE-UHFFFAOYSA-N 0 0 377.488 3.766 40 30 GHEBRN C#CCN1C(=O)S/C(=C\c2cccn2-c2ccc(Br)cc2)C1=O ZINC000001166596 209169733 /nfs/dbraw/zinc/16/97/33/209169733.db2.gz SFQLLIYPHFQZEX-PTNGSMBKSA-N 0 0 387.258 3.909 40 30 GHEBRN C=CCn1c(CCCN2C(=O)c3cccc4cccc(c43)C2=O)n[nH]c1=S ZINC000006856348 209142692 /nfs/dbraw/zinc/14/26/92/209142692.db2.gz FLAKVLUBOOILOJ-UHFFFAOYSA-N 0 0 378.457 3.509 40 30 GHEBRN C=CCNC(=O)CSc1nnc(-c2ccoc2C)n1-c1cc(C)ccc1C ZINC000004851951 211551292 /nfs/dbraw/zinc/55/12/92/211551292.db2.gz ABGVFSOGFTWASW-UHFFFAOYSA-N 0 0 382.489 3.847 40 30 GHEBRN C(=NN=C(NN=Cc1cccs1)NN=Cc1cccs1)c1cccs1 ZINC000073057806 211123973 /nfs/dbraw/zinc/12/39/73/211123973.db2.gz QDSXVYQCPUYZEZ-JWNCNFOFSA-N 0 0 386.531 3.808 40 30 GHEBRN C=CCN1C(=O)/C(=C2\C(=O)Nc3ccccc32)S/C1=N/c1ccc(O)cc1 ZINC000061878110 210930897 /nfs/dbraw/zinc/93/08/97/210930897.db2.gz RJFWCGLEYWNSGE-HIASSRJUSA-N 0 0 377.425 3.505 40 30 GHEBRN COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)ccc1O ZINC000408753965 533471552 /nfs/dbraw/zinc/47/15/52/533471552.db2.gz SCUPFESMOOSWCR-CXUHLZMHSA-N 0 0 385.401 3.509 40 30 GHEBRN COc1cc(Br)c(-c2c(C#N)c(N)nc3c2CCCC3)cc1OC ZINC000408978116 533485945 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CCc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000000795037 529712062 /nfs/dbraw/zinc/71/20/62/529712062.db2.gz ZXOJHURQNJGYEP-VQIMIIECSA-N 0 0 381.428 3.599 40 30 GHEBRN CCNc1nc(Nc2ccccc2C#N)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329008085 212092438 /nfs/dbraw/zinc/09/24/38/212092438.db2.gz LORBHLIBTJMHOF-UHFFFAOYSA-N 0 0 399.376 3.933 40 30 GHEBRN C=CCn1c(=O)c2ccccc2n(CC(=O)c2ccc([N+](=O)[O-])cc2)c1=S ZINC000006856347 212083368 /nfs/dbraw/zinc/08/33/68/212083368.db2.gz KFPXNZPPTSDXIZ-UHFFFAOYSA-N 0 0 381.413 3.510 40 30 GHEBRN C#CCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2cc(OC)ccc2Cl)C1 ZINC000005235942 212080708 /nfs/dbraw/zinc/08/07/08/212080708.db2.gz XUURGMOCFDMAHZ-CQSZACIVSA-N 0 0 379.847 3.852 40 30 GHEBRN CSc1ccc([C@H]2O[C@@]34CCCC[C@H]3[C@](C#N)(C(=N)O4)C2(C#N)C#N)cc1 ZINC000005054662 220820483 /nfs/dbraw/zinc/82/04/83/220820483.db2.gz QQYWKURLGIEHEL-LNKGRISISA-N 0 0 378.457 3.917 40 30 GHEBRN CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nc(C)ccc1C#N ZINC000016683000 221367434 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CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(F)cc1 ZINC000020608954 521533025 /nfs/dbraw/zinc/53/30/25/521533025.db2.gz JXZVYSKOXNISNE-JJXNMMKVSA-N 0 0 389.427 3.945 40 30 GHEBRN CCOc1ccccc1[C@@H]1C2C(=O)C[C@H](c3ccco3)CC2=Nc2ncnn21 ZINC000019959869 521580476 /nfs/dbraw/zinc/58/04/76/521580476.db2.gz PMKQZSFJBPZUOL-ZUOKHONESA-N 0 0 376.416 3.686 40 30 GHEBRN COc1ccc(/C(Cc2ccccc2)=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000017109887 523366537 /nfs/dbraw/zinc/36/65/37/523366537.db2.gz HMYVHPKTIPTTSX-GHVJWSGMSA-N 0 0 394.496 3.929 40 30 GHEBRN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2F)cc1 ZINC000005446200 526025084 /nfs/dbraw/zinc/02/50/84/526025084.db2.gz XLGBDACGNAXWRX-OXJNMPFZSA-N 0 0 395.430 3.891 40 30 GHEBRN CC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000408719567 526395448 /nfs/dbraw/zinc/39/54/48/526395448.db2.gz WMMZJIDCFVODKH-SFHVURJKSA-N 0 0 397.412 3.704 40 30 GHEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N(CC)CC)c3ccccc23)C1=O ZINC000409136001 526408385 /nfs/dbraw/zinc/40/83/85/526408385.db2.gz VSJRVFMRGVNCHB-PDGQHHTCSA-N 0 0 397.500 3.732 40 30 GHEBRN C=CCNC(=S)Nc1nc(N2CCC[C@@H](C)C2)cc(N2CCCCCC2)n1 ZINC000225924996 526664316 /nfs/dbraw/zinc/66/43/16/526664316.db2.gz HLTMYLVIWVBGFS-MRXNPFEDSA-N 0 0 388.585 3.566 40 30 GHEBRN C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(OC)c1OCC#N ZINC000408848133 527229386 /nfs/dbraw/zinc/22/93/86/527229386.db2.gz PMRLETSLSAVDGR-PJICLEDRSA-N 0 0 385.489 3.638 40 30 GHEBRN CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)CC(=O)[O-])cc1 ZINC000001688152 527651040 /nfs/dbraw/zinc/65/10/40/527651040.db2.gz ZWJIAMZFWPMDNW-UHFFFAOYSA-O 0 0 380.549 3.957 40 30 GHEBRN CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000409336041 528066668 /nfs/dbraw/zinc/06/66/68/528066668.db2.gz QMKVDSIFIPXRSC-URFUVCHWSA-N 0 0 393.442 3.610 40 30 GHEBRN CCOc1cc(/C=N\O)cc(Cl)c1OCC(=O)Nc1ccc(OC)cc1 ZINC000409371564 528201309 /nfs/dbraw/zinc/20/13/09/528201309.db2.gz XEPQBYZSMKTZKQ-JMIUGGIZSA-N 0 0 378.812 3.573 40 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CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 ZINC000078549909 570909137 /nfs/dbraw/zinc/90/91/37/570909137.db2.gz DLBUIWLSIIHTAV-IBGZPJMESA-N 0 0 383.419 3.831 40 30 GHEBRN COC[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218549253 570926715 /nfs/dbraw/zinc/92/67/15/570926715.db2.gz LVVBPJUYLQELHU-OKZBNKHCSA-N 0 0 379.840 3.575 40 30 GHEBRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)COC)cc1 ZINC000225660512 861237742 /nfs/dbraw/zinc/23/77/42/861237742.db2.gz GEVNDJDNWWVQHI-AABGKKOBSA-N 0 0 389.904 3.998 40 30 GHEBRN Nc1ccc(CCN2CCCC/C2=N/S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000209007269 858728332 /nfs/dbraw/zinc/72/83/32/858728332.db2.gz LPAZQXGIOLCCTG-QOCHGBHMSA-N 0 0 391.924 3.738 40 30 in-vitro GHEBRN C/C(=N\OCC(=O)N[C@H]1CCCC[C@H]1C)c1nc2ccccc2n1C(F)F ZINC000022200686 861056096 /nfs/dbraw/zinc/05/60/96/861056096.db2.gz JLPYTQIWROQDPN-MMQIRJRBSA-N 0 0 378.423 3.867 40 30 GHEBRN CCOC[C@@]1(C#N)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218405639 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CCOc1cccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)c1 ZINC000019959959 521424994 /nfs/dbraw/zinc/42/49/94/521424994.db2.gz VXTIUQFFTGFXRW-VFNWGFHPSA-N 0 0 390.443 3.994 40 30 GHEBRN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(O)cc1 ZINC000066088869 521705280 /nfs/dbraw/zinc/70/52/80/521705280.db2.gz FZVWCEZVMVESDZ-LJQANCHMSA-N 0 0 399.418 3.536 40 30 GHEBRN COc1cc([C@@H]2C(C(C)=O)C(C)=Nc3nc4ccccc4n32)cc(OC)c1O ZINC000020797158 522919438 /nfs/dbraw/zinc/91/94/38/522919438.db2.gz UJWZQZLEKFHRSV-LJQANCHMSA-N 0 0 379.416 3.637 40 30 GHEBRN N#Cc1c2c(sc1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)CCCC2 ZINC000409062825 534767403 /nfs/dbraw/zinc/76/74/03/534767403.db2.gz BIWPRUGCUDYRHH-LPYMAVHISA-N 0 0 396.472 3.994 40 30 GHEBRN Cc1ccsc1[C@@H]1c2c(=O)[nH]c(N3CCCCC3)nc2NC2=C1C(=O)CCC2 ZINC000022607101 525884640 /nfs/dbraw/zinc/88/46/40/525884640.db2.gz KKLLPCKJEWVHAU-INIZCTEOSA-N 0 0 396.516 3.695 40 30 GHEBRN Fc1cnc(N=NCc2ccc(Sc3ccccc3)o2)nc1N1CCOCC1 ZINC000008306917 526421699 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CCOc1ccc(N=C2NC(=O)/C(=C\c3cccc(OC)c3OC)S2)cc1 ZINC000408954011 528484819 /nfs/dbraw/zinc/48/48/19/528484819.db2.gz RKWKLDQBXAGCPE-SFQUDFHCSA-N 0 0 384.457 3.994 40 30 GHEBRN CCOC(=O)Cn1c(C)c(/C=N/NCc2ccccc2OC)c2ccccc21 ZINC000020762184 528920039 /nfs/dbraw/zinc/92/00/39/528920039.db2.gz GMECTSWRRVZCHB-ZVHZXABRSA-N 0 0 379.460 3.645 40 30 GHEBRN CCCN[C@@H](c1ccc(/C=N/C(CC)(CO)CO)cc1)C(Cl)(Cl)Cl ZINC000001699573 570267093 /nfs/dbraw/zinc/26/70/93/570267093.db2.gz IVFCNXGJTASRQM-GTQIFZCBSA-N 0 0 395.758 3.650 40 30 GHEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@@H](CCOCC2CCCC2)CCO3)c1 ZINC000575402412 570301429 /nfs/dbraw/zinc/30/14/29/570301429.db2.gz AHJPQODZGOPPOV-SFHVURJKSA-N 0 0 382.504 3.776 40 30 GHEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1 ZINC000408572635 570336306 /nfs/dbraw/zinc/33/63/06/570336306.db2.gz RNVPSVXHNWNHBE-IBGZPJMESA-N 0 0 394.456 3.698 40 30 GHEBRN C=CCN(c1ccccc1C(=O)OCC)S(=O)(=O)c1ccc(OCC)cc1 ZINC000224586314 570420225 /nfs/dbraw/zinc/42/02/25/570420225.db2.gz WASHQMXRIUCJFL-UHFFFAOYSA-N 0 0 389.473 3.643 40 30 GHEBRN C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc(OC)cc1 ZINC000224870377 570436583 /nfs/dbraw/zinc/43/65/83/570436583.db2.gz TYRQQSVKSRLWEF-UHFFFAOYSA-N 0 0 389.473 3.562 40 30 GHEBRN COc1cc2cc(C#N)c(SCC(=O)NCc3cccs3)nc2cc1OC ZINC000001355229 570574083 /nfs/dbraw/zinc/57/40/83/570574083.db2.gz ULVXMVWZNRFKAS-UHFFFAOYSA-N 0 0 399.497 3.594 40 30 GHEBRN CC(=O)C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Br)cc1 ZINC000004126022 570616170 /nfs/dbraw/zinc/61/61/70/570616170.db2.gz AXSOTFFRJJXBOC-OAHLLOKOSA-N 0 0 376.206 3.527 40 30 GHEBRN COc1cc([C@@H]2C(C(=O)C(C)(C)C)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000004541146 570629743 /nfs/dbraw/zinc/62/97/43/570629743.db2.gz OJPPNVZAWJCEPA-LJQANCHMSA-N 0 0 395.455 3.912 40 30 GHEBRN COC(=O)c1ccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)cc1 ZINC000000899112 570709178 /nfs/dbraw/zinc/70/91/78/570709178.db2.gz WHRIDBHMFHMOQG-UHFFFAOYSA-N 0 0 391.452 3.932 40 30 GHEBRN CCOC[C@@]1(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218572772 570929094 /nfs/dbraw/zinc/92/90/94/570929094.db2.gz DJLNZCHPUUSVRH-FHWLQOOXSA-N 0 0 393.867 3.965 40 30 GHEBRN Cc1ccc(NC(=O)COc2ccc(/C=N\O)cc2Br)c(C)c1 ZINC000008369189 837164887 /nfs/dbraw/zinc/16/48/87/837164887.db2.gz ARXSKHPJRVJMNS-OCKHKDLRSA-N 0 0 377.238 3.892 40 30 GHEBRN Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C#N)cc3)o2)cc1C ZINC000019928055 900052932 /nfs/dbraw/zinc/05/29/32/900052932.db2.gz DKCZWSMDEXHHRE-UHFFFAOYSA-N 0 0 394.456 3.868 40 30 GHEBRN O=[N+]([O-])c1cccc(CO/N=C/c2cccc(I)c2)c1 ZINC000408593081 231072503 /nfs/dbraw/zinc/07/25/03/231072503.db2.gz OVJPRGLLYOZAPK-CXUHLZMHSA-N 0 0 382.157 3.750 40 30 GHEBRN O=C(Cn1cc(/C=N/c2ccc(Cl)cc2)c2ccccc21)N1CCOCC1 ZINC000408845683 231120546 /nfs/dbraw/zinc/12/05/46/231120546.db2.gz LIOIFVMBYJWZHM-YDZHTSKRSA-N 0 0 381.863 3.904 40 30 GHEBRN O=[N+]([O-])c1cccnc1N=NCc1cccn1-c1cccc(Br)c1 ZINC000409096094 231158724 /nfs/dbraw/zinc/15/87/24/231158724.db2.gz 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534024377 /nfs/dbraw/zinc/02/43/77/534024377.db2.gz IUABHQGGUHVKFU-OVCLIPMQSA-N 0 0 390.848 3.954 40 30 GHEBRN C=CCOc1ccc(N(CC)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000225092666 519038110 /nfs/dbraw/zinc/03/81/10/519038110.db2.gz LSFZKSULZZOFMJ-UHFFFAOYSA-N 0 0 376.434 3.683 40 30 GHEBRN CCN(/C(=N/S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccc(OC)cc1 ZINC000028628343 519896976 /nfs/dbraw/zinc/89/69/76/519896976.db2.gz XJEQZLCUSKYXJZ-LTGZKZEYSA-N 0 0 386.395 3.871 40 30 GHEBRN Cc1ccc(S(=O)(=O)O[C@H]2CCCN(C(=O)OCc3ccccc3)C2)cc1 ZINC000079436664 525626027 /nfs/dbraw/zinc/62/60/27/525626027.db2.gz XQHWUSIZDJTLCC-SFHVURJKSA-N 0 0 389.473 3.502 40 30 GHEBRN C=C(C)COc1cccc(C(=O)NCc2nc(-c3cccc(OC)c3)no2)c1 ZINC000096256735 526664217 /nfs/dbraw/zinc/66/42/17/526664217.db2.gz CGRLFQPBCPXVSP-UHFFFAOYSA-N 0 0 379.416 3.630 40 30 GHEBRN N=C(/N=C/c1cc([N+](=O)[O-])ccc1[O-])SC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000017610824 526816362 /nfs/dbraw/zinc/81/63/62/526816362.db2.gz WLHXYODDKCAAPL-FRFYWGJISA-N 0 0 376.482 3.652 40 30 GHEBRN C#CCN1C(=O)S/C(=C/c2ccc(-c3cccc(C(=O)OC)c3C)o2)C1=O ZINC000409058133 526916158 /nfs/dbraw/zinc/91/61/58/526916158.db2.gz ROVZRASETOOZSQ-GZTJUZNOSA-N 0 0 381.409 3.711 40 30 GHEBRN O=C(CSc1n[nH]c(N=NC2CCCC2)n1)Nc1ccc(F)c(Cl)c1 ZINC000020436171 527049232 /nfs/dbraw/zinc/04/92/32/527049232.db2.gz CZMUMGUOUSMSNM-UHFFFAOYSA-N 0 0 382.852 3.670 40 30 GHEBRN O=[N+]([O-])c1c2c(c([N+](=O)[O-])c3c1C(F)(F)OC3(F)F)C(F)(F)OC2(F)F ZINC000068590998 527322726 /nfs/dbraw/zinc/32/27/26/527322726.db2.gz DVWGSXKIJGQKEF-UHFFFAOYSA-N 0 0 396.102 3.761 40 30 GHEBRN C=CCN(CC=C)C(=O)c1cccc(N2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)c1 ZINC000408722521 527640696 /nfs/dbraw/zinc/64/06/96/527640696.db2.gz VHJDYSUALDZOHI-JPYJTQIMSA-N 0 0 380.488 3.817 40 30 GHEBRN CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)ON=C1C ZINC000409093101 528166253 /nfs/dbraw/zinc/16/62/53/528166253.db2.gz XKVJWLTUWUCMMF-YHYXMXQVSA-N 0 0 389.043 3.926 40 30 GHEBRN CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)ccc1O 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389.473 3.562 40 30 GHEBRN C=CCN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(F)c1 ZINC000225106094 570453026 /nfs/dbraw/zinc/45/30/26/570453026.db2.gz PAFQJKCVIVIBFL-UHFFFAOYSA-N 0 0 385.844 3.878 40 30 GHEBRN O=C1/C(=N/NC(=S)Nc2ccccc2)c2ccccc2N1Cc1ccccc1 ZINC000084539036 570516350 /nfs/dbraw/zinc/51/63/50/570516350.db2.gz WVWFPYXZEUKJLZ-HIXSDJFHSA-N 0 0 386.480 3.924 40 30 GHEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCc2ccccc21)OCO3 ZINC000001355126 570574074 /nfs/dbraw/zinc/57/40/74/570574074.db2.gz DYBBVSFOLRVOLI-UHFFFAOYSA-N 0 0 389.436 3.517 40 30 GHEBRN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1c(Cl)cccc1Cl)CC(=O)N2 ZINC000004944268 570645531 /nfs/dbraw/zinc/64/55/31/570645531.db2.gz CLZJBIXHRYGEPY-MRVPVSSYSA-N 0 0 382.272 3.829 40 30 GHEBRN COc1ccc(NC(=O)CSc2nc3cc(OC)ccc3cc2C#N)cc1 ZINC000000872628 570679316 /nfs/dbraw/zinc/67/93/16/570679316.db2.gz UXFPLZJYDJJVSI-UHFFFAOYSA-N 0 0 379.441 3.854 40 30 GHEBRN Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(F)cc3)o2)cc1 ZINC000408776526 570682286 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N#Cc1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)o1 ZINC000006226862 916628684 /nfs/dbraw/zinc/62/86/84/916628684.db2.gz JLDURXKDJFACHG-UHFFFAOYSA-N 0 0 384.848 3.916 40 30 GHEBRN CC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)o2)c(C#N)c1C ZINC000006455905 917008684 /nfs/dbraw/zinc/00/86/84/917008684.db2.gz DFUXGVVVRHANTF-UHFFFAOYSA-N 0 0 388.430 3.505 40 30 GHEBRN O=S(=O)(c1ccc(/N=C/c2cccnc2)cc1)N1CCc2ccccc2C1 ZINC000408731209 231107997 /nfs/dbraw/zinc/10/79/97/231107997.db2.gz YQSCXDNUFZJZNM-HZHRSRAPSA-N 0 0 377.469 3.579 40 30 GHEBRN N#CCOc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000409344122 231192944 /nfs/dbraw/zinc/19/29/44/231192944.db2.gz FNOAVAWKVGBDJB-LFIBNONCSA-N 0 0 397.437 3.903 40 30 GHEBRN C=CCOC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000006624623 212147621 /nfs/dbraw/zinc/14/76/21/212147621.db2.gz GQAPDWMGJUQJFG-UHFFFAOYSA-N 0 0 384.391 3.700 40 30 biogenic GHEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)NCc2ccccc2F)CC1 ZINC000012116479 212096174 /nfs/dbraw/zinc/09/61/74/212096174.db2.gz GRPDXXLLJGOGIA-UHFFFAOYSA-N 0 0 392.478 3.894 40 30 GHEBRN Cc1sc(NC(=O)CSc2nnnn2-c2ccc(C)c(C)c2)c(C#N)c1C ZINC000004231359 220695160 /nfs/dbraw/zinc/69/51/60/220695160.db2.gz HYEYTAICYNXNDF-UHFFFAOYSA-N 0 0 398.517 3.560 40 30 aggregator GHEBRN COCCN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O ZINC000409128527 533340954 /nfs/dbraw/zinc/34/09/54/533340954.db2.gz FIDZMTXAOGIIHP-XDHOZWIPSA-N 0 0 394.452 3.820 40 30 GHEBRN CC1(C)CC(=O)C2=C(C1)Oc1nc(N)c(C#N)c(N)c1[C@H]2c1ccccc1Cl ZINC000022134175 221554356 /nfs/dbraw/zinc/55/43/56/221554356.db2.gz ZWJAWXZPMDOOJR-HNNXBMFYSA-N 0 0 394.862 3.939 40 30 GHEBRN C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc(F)cc1 ZINC000224922888 518815623 /nfs/dbraw/zinc/81/56/23/518815623.db2.gz DOIUWKZJENNJMJ-UHFFFAOYSA-N 0 0 377.437 3.692 40 30 GHEBRN C=CCc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(OCC)c1O ZINC000005737019 519126234 /nfs/dbraw/zinc/12/62/34/519126234.db2.gz HCIKRUDJGIRCMV-FSJBWODESA-N 0 0 380.448 3.687 40 30 GHEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc(Cl)s2)nc1 ZINC000006408107 520797755 /nfs/dbraw/zinc/79/77/55/520797755.db2.gz GKKBRVZIPHNAGH-WOJGMQOQSA-N 0 0 386.930 3.663 40 30 GHEBRN COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c([N+](=O)[O-])cc1OCCC(C)C ZINC000005727080 521998516 /nfs/dbraw/zinc/99/85/16/521998516.db2.gz SJNPMDSBPVQVNM-SRZZPIQSSA-N 0 0 398.419 3.949 40 30 GHEBRN COC(=O)CCCC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000005340165 522951851 /nfs/dbraw/zinc/95/18/51/522951851.db2.gz FDXIRTJHZNRIMP-XDJHFCHBSA-N 0 0 386.364 3.663 40 30 GHEBRN CC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000408732421 526396221 /nfs/dbraw/zinc/39/62/21/526396221.db2.gz RFFOAMWOLDQIHK-MRXNPFEDSA-N 0 0 391.836 3.890 40 30 GHEBRN Cc1nc2n(n1)[C@@H](c1ccccc1[N+](=O)[O-])C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000019959984 527198932 /nfs/dbraw/zinc/19/89/32/527198932.db2.gz ZTUIJVZAXLXEKS-BLVKFPJESA-N 0 0 391.387 3.503 40 30 GHEBRN Cn1ncc(/N=C/c2ccc(C(F)(F)F)cc2)c1C(=O)NCc1ccco1 ZINC000101603413 527564785 /nfs/dbraw/zinc/56/47/85/527564785.db2.gz GDVBGLNJXGNFQS-LSFURLLWSA-N 0 0 376.338 3.713 40 30 GHEBRN CCCCCCCCCCCCSc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000001713385 528125175 /nfs/dbraw/zinc/12/51/75/528125175.db2.gz GZRMYECUVCCQQF-UHFFFAOYSA-N 0 0 380.558 3.973 40 30 GHEBRN CCOC(=O)c1c(Cl)c(/C=N/n2cnnc2)oc1Nc1ccc(Cl)cc1 ZINC000408814196 528129725 /nfs/dbraw/zinc/12/97/25/528129725.db2.gz RXOYPHORXYHGSO-QPSGOUHRSA-N 0 0 394.218 3.980 40 30 GHEBRN CCOc1ccccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409296372 528713450 /nfs/dbraw/zinc/71/34/50/528713450.db2.gz HMJGZANJYTXFKA-UHFFFAOYSA-N 0 0 386.249 3.748 40 30 GHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1 ZINC000409325195 528757500 /nfs/dbraw/zinc/75/75/00/528757500.db2.gz XPHKAMNPUZUUDM-UHFFFAOYSA-N 0 0 386.249 3.699 40 30 GHEBRN CC(C)N1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccccc1 ZINC000408906665 528968631 /nfs/dbraw/zinc/96/86/31/528968631.db2.gz CZFKNZWOILGOCD-HPJGCCTDSA-N 0 0 395.484 3.563 40 30 GHEBRN C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2 ZINC000257198440 560041990 /nfs/dbraw/zinc/04/19/90/560041990.db2.gz WFZVFCIUAYURKP-OXMJPARBSA-N 0 0 388.504 3.962 40 30 biogenic,in-vitro GHEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCC ZINC000223196499 570219125 /nfs/dbraw/zinc/21/91/25/570219125.db2.gz IHBWUIGMMKTQBL-OAQYLSRUSA-N 0 0 382.479 3.868 40 30 GHEBRN C#CCOc1ccc(CNc2[nH]nc3nc(C)cc(C(F)(F)F)c32)cc1OC ZINC000012221474 570236234 /nfs/dbraw/zinc/23/62/34/570236234.db2.gz USJGKDMRVMUTLD-UHFFFAOYSA-N 0 0 390.365 3.918 40 30 GHEBRN C=CCN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224784601 570432764 /nfs/dbraw/zinc/43/27/64/570432764.db2.gz ABEIXEZDCYWEIS-UHFFFAOYSA-N 0 0 391.405 3.501 40 30 GHEBRN C=CCN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224834860 570434708 /nfs/dbraw/zinc/43/47/08/570434708.db2.gz RGQHJNIJIMWNCS-UHFFFAOYSA-N 0 0 395.864 3.501 40 30 GHEBRN C=CCN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224836527 570434719 /nfs/dbraw/zinc/43/47/19/570434719.db2.gz WMAUAZZEJJZXBT-UHFFFAOYSA-N 0 0 383.828 3.632 40 30 GHEBRN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccnc1 ZINC000004538246 570629792 /nfs/dbraw/zinc/62/97/92/570629792.db2.gz IBYKWVBTWXQRNB-SFHVURJKSA-N 0 0 376.437 3.922 40 30 GHEBRN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(C(F)(F)F)cc1 ZINC000004944632 570646010 /nfs/dbraw/zinc/64/60/10/570646010.db2.gz PHBNKESPTVLSBO-LBPRGKRZSA-N 0 0 395.406 3.551 40 30 GHEBRN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000059427209 570656893 /nfs/dbraw/zinc/65/68/93/570656893.db2.gz HFZRXQMCDNMNOQ-KEBDBYFISA-N 0 0 380.364 3.752 40 30 GHEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccc(Cl)cc2)cc1OC ZINC000005408717 570664281 /nfs/dbraw/zinc/66/42/81/570664281.db2.gz AOOLTRUXWPOPRH-QGZVFWFLSA-N 0 0 387.819 3.565 40 30 GHEBRN CCCc1ccc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294313 570720520 /nfs/dbraw/zinc/72/05/20/570720520.db2.gz PKZDUTJMKYHDKP-OAQYLSRUSA-N 0 0 388.475 3.791 40 30 GHEBRN CCn1c2ccccc2c2cc(C=NNc3ccc(S(N)(=O)=O)cc3)ccc21 ZINC000012552381 570808013 /nfs/dbraw/zinc/80/80/13/570808013.db2.gz YRLCHGKHKDXQCU-OEAKJJBVSA-N 0 0 392.484 3.908 40 30 GHEBRN COC[C@@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218550374 570927159 /nfs/dbraw/zinc/92/71/59/570927159.db2.gz VFQWTRVRDPSFET-SQNIBIBYSA-N 0 0 379.840 3.575 40 30 GHEBRN CCOc1ccc2nc(SCC(=O)NCCc3ccccc3)c(C#N)cc2c1 ZINC000001354819 570960561 /nfs/dbraw/zinc/96/05/61/570960561.db2.gz YNCOJWGYSNOAKB-UHFFFAOYSA-N 0 0 391.496 3.956 40 30 GHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cccc(O)c1Cl ZINC000261363100 842621193 /nfs/dbraw/zinc/62/11/93/842621193.db2.gz GANWZBKNRZWRRJ-KRWDZBQOSA-O 0 0 399.883 3.746 40 30 GHEBRN CCOC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000252515728 856774991 /nfs/dbraw/zinc/77/49/91/856774991.db2.gz NAJCPNJCFQUMKQ-GUDVDZBRSA-N 0 0 375.877 3.826 40 30 GHEBRN CC(C)c1c(C#N)c(N)nc(SCC(=O)Oc2ccc(F)cc2F)c1C#N ZINC000261526888 902189120 /nfs/dbraw/zinc/18/91/20/902189120.db2.gz OQEOTJZAXUSKHL-UHFFFAOYSA-N 0 0 388.399 3.506 40 30 GHEBRN C#CCOc1ccc(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC ZINC000008112816 921245633 /nfs/dbraw/zinc/24/56/33/921245633.db2.gz IJJIQMTXWUGXOR-IBGZPJMESA-N 0 0 399.443 3.653 40 30 GHEBRN COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000008267839 921601745 /nfs/dbraw/zinc/60/17/45/921601745.db2.gz IEVMLIZXPPQYAH-LJTKESRTSA-N 0 0 390.779 3.989 40 30 GHEBRN Cn1cccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)(C)C ZINC000409301721 231189316 /nfs/dbraw/zinc/18/93/16/231189316.db2.gz DJQKOKABAUPNRZ-UHFFFAOYSA-N 0 0 387.281 3.677 40 30 GHEBRN CC1(C)SC(=S)N(/N=C/c2ccco2)[C@H]1N(O)C(=O)NC1CCCCC1 ZINC000001434547 212244892 /nfs/dbraw/zinc/24/48/92/212244892.db2.gz VJLIDELXUVYMRG-BGARDKSCSA-N 0 0 396.538 3.785 40 30 GHEBRN N#Cc1c(F)cccc1Nc1cc(-c2ccccn2)nc(NC2CCCCC2)n1 ZINC000329024798 212093192 /nfs/dbraw/zinc/09/31/92/212093192.db2.gz PBFCGZIWIHNSMG-UHFFFAOYSA-N 0 0 388.450 3.881 40 30 GHEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1 ZINC000005007495 212079754 /nfs/dbraw/zinc/07/97/54/212079754.db2.gz CJPBLKZSGVGYFQ-RVDMUPIBSA-N 0 0 375.446 3.629 40 30 GHEBRN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1 ZINC000004559373 212079461 /nfs/dbraw/zinc/07/94/61/212079461.db2.gz ILKYFAMSEMAOOF-MRXNPFEDSA-N 0 0 384.863 3.574 40 30 GHEBRN COc1ccc(C2N=NC(=S)N2N=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000004679862 220745562 /nfs/dbraw/zinc/74/55/62/220745562.db2.gz LWFDYGDSYZJJJL-NVMNQCDNSA-N 0 0 389.824 3.686 40 30 GHEBRN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccs2)C2=C(C[C@H](C)CC2=O)N1 ZINC000005433035 220868111 /nfs/dbraw/zinc/86/81/11/220868111.db2.gz WDMDPAHLJCZPAM-YUNKPMOVSA-N 0 0 379.485 3.996 40 30 GHEBRN COCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1ccccc1 ZINC000005879642 220905335 /nfs/dbraw/zinc/90/53/35/220905335.db2.gz MFVFIHDNBRQOFC-KDWIEBRMSA-N 0 0 382.441 3.666 40 30 GHEBRN COc1ccc(/N=C/c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c(OC)c1 ZINC000100332888 533251961 /nfs/dbraw/zinc/25/19/61/533251961.db2.gz AJYZSKLUSDIBBD-VXLYETTFSA-N 0 0 399.432 3.642 40 30 GHEBRN COc1cc(/C=N/NC(N)=S)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408815855 533481784 /nfs/dbraw/zinc/48/17/84/533481784.db2.gz VICCCNCNUQGXCS-DNTJNYDQSA-N 0 0 384.288 3.748 40 30 GHEBRN COc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccc(C)cc1C ZINC000408603094 533493253 /nfs/dbraw/zinc/49/32/53/533493253.db2.gz QCXCRPMYLVBFSA-UHFFFAOYSA-N 0 0 389.249 3.964 40 30 GHEBRN C#CCOC(=O)c1ccc(OC)c(OCc2ccc(Br)cc2)c1 ZINC000226328754 518295140 /nfs/dbraw/zinc/29/51/40/518295140.db2.gz URIZSKJULOZKLU-UHFFFAOYSA-N 0 0 375.218 3.827 40 30 GHEBRN C=CCN1C(=O)/C(=C/c2cnc3ccccc3n2)S/C1=N/c1nccs1 ZINC000097514740 518827880 /nfs/dbraw/zinc/82/78/80/518827880.db2.gz VJUOLIQLZIZPKT-AAFZZKJISA-N 0 0 379.470 3.876 40 30 GHEBRN C=CCOc1ccc(N(CC=C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000224816791 519037723 /nfs/dbraw/zinc/03/77/23/519037723.db2.gz ZSULWAIOIWFNNQ-UHFFFAOYSA-N 0 0 389.473 3.650 40 30 GHEBRN C=CCSc1nnc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)s1 ZINC000225444018 519086936 /nfs/dbraw/zinc/08/69/36/519086936.db2.gz FGFKAIDDAIHRCN-UHFFFAOYSA-N 0 0 382.492 3.596 40 30 GHEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(C)C ZINC000032507930 519904866 /nfs/dbraw/zinc/90/48/66/519904866.db2.gz VCQYADFCGPPAJC-ZNWLFMFGSA-N 0 0 394.562 3.602 40 30 GHEBRN CCCCOC1(NS(=O)(=O)c2ccc(Cl)cc2)C(C)=CC(=O)C=C1C ZINC000016807609 520727770 /nfs/dbraw/zinc/72/77/70/520727770.db2.gz ZSFDAMYZYQNLSJ-UHFFFAOYSA-N 0 0 383.897 3.607 40 30 GHEBRN Fc1cccc(C(F)(F)F)c1Nc1cc(C(F)(F)F)nc(NC2CC2)n1 ZINC000328967293 534513669 /nfs/dbraw/zinc/51/36/69/534513669.db2.gz CTGAGZDKLGBGHS-UHFFFAOYSA-N 0 0 380.267 3.815 40 30 GHEBRN CC1=CC(NN2CCOCC2)=C(C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1 ZINC000016981534 520850831 /nfs/dbraw/zinc/85/08/31/520850831.db2.gz MTTBFVUQPVUQHG-MIDUAYCOSA-N 0 0 388.352 3.523 40 30 GHEBRN COC(=O)/C=C1\S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2ccco2)C1=O ZINC000101662000 522744224 /nfs/dbraw/zinc/74/42/24/522744224.db2.gz YWGILUOPFOPGAG-VNGWEAGDSA-N 0 0 394.811 3.892 40 30 GHEBRN N#CCOc1ccc(Cl)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F ZINC000409045855 534697171 /nfs/dbraw/zinc/69/71/71/534697171.db2.gz IZZXLOQUXQESEX-GEVRCRHISA-N 0 0 377.647 3.956 40 30 GHEBRN COc1ccc(/C(Cc2ccccc2)=N\NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000005640230 523368068 /nfs/dbraw/zinc/36/80/68/523368068.db2.gz HMYVHPKTIPTTSX-FCQUAONHSA-N 0 0 394.496 3.929 40 30 GHEBRN COc1cccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)c1 ZINC000022608751 524173287 /nfs/dbraw/zinc/17/32/87/524173287.db2.gz PAGITFBEFQFJOD-VLIAUNLRSA-N 0 0 376.416 3.604 40 30 GHEBRN COc1ccc([C@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000019959788 525394492 /nfs/dbraw/zinc/39/44/92/525394492.db2.gz XZITUIVPHNSHQN-VFZGTOFNSA-N 0 0 378.354 3.574 40 30 GHEBRN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2cccnc2)cc1 ZINC000085409690 526021609 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3.629 40 30 GHEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2)C1=O ZINC000408534002 526922008 /nfs/dbraw/zinc/92/20/08/526922008.db2.gz RZMVDJCFQJJOEP-AQTBWJFISA-N 0 0 394.452 3.926 40 30 GHEBRN C#CCOc1c(Br)cc(/C=C2\C(=O)ON=C2C)cc1Br ZINC000409085766 527085937 /nfs/dbraw/zinc/08/59/37/527085937.db2.gz DGHKPBRDDYLLBX-YHYXMXQVSA-N 0 0 399.038 3.540 40 30 GHEBRN C#CCOc1ccc(/C=C2\SC(=O)N(C(C)C)C2=O)cc1Br ZINC000409057986 527092771 /nfs/dbraw/zinc/09/27/71/527092771.db2.gz QWJPDRDYKSFBEI-ZROIWOOFSA-N 0 0 380.263 3.906 40 30 GHEBRN C#CCOc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000409232095 527092937 /nfs/dbraw/zinc/09/29/37/527092937.db2.gz NYZTYOZTFXGOBT-SFQUDFHCSA-N 0 0 396.830 3.848 40 30 GHEBRN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccccc3)cc1)[C@@H]1C=C[C@H]2CC1 ZINC000017078844 527111444 /nfs/dbraw/zinc/11/14/44/527111444.db2.gz YPNVUYNTXIEDTP-XTEHIJPUSA-N 0 0 386.451 3.797 40 30 GHEBRN Cc1nc2n(n1)[C@@H](c1ccccc1[N+](=O)[O-])C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000019959976 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CCn1c2ccccc2nc1NN=Cc1cc(Br)c(O)c(OC)c1 ZINC000408692057 231095722 /nfs/dbraw/zinc/09/57/22/231095722.db2.gz CKMJKQRSLCWGPB-VXLYETTFSA-N 0 0 389.253 3.979 40 30 GHEBRN CCC1N=NC(=S)N1N=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000408854457 231121813 /nfs/dbraw/zinc/12/18/13/231121813.db2.gz GDYOLWSBAYRKCL-CAOOACKPSA-N 0 0 377.813 3.833 40 30 GHEBRN O=C1CSC(=S)N1/N=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000409329442 231190826 /nfs/dbraw/zinc/19/08/26/231190826.db2.gz FPMNFZBHVLIGEU-SOFYXZRVSA-N 0 0 381.822 3.702 40 30 GHEBRN Cc1ccc(N=C2NC(=O)/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)S2)cc1C ZINC000409337144 231191545 /nfs/dbraw/zinc/19/15/45/231191545.db2.gz YBLUPAXDJGGTKS-REZTVBANSA-N 0 0 397.412 3.832 40 30 GHEBRN CCc1ccccc1NC(=O)[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000017079309 529599110 /nfs/dbraw/zinc/59/91/10/529599110.db2.gz DERFBXSMYLWUCC-ZWKOTPCHSA-N 0 0 388.467 3.724 40 30 GHEBRN CN(C)c1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c(O)c1 ZINC000409401916 529779280 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C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)C(C)C ZINC000223553736 518919609 /nfs/dbraw/zinc/91/96/09/518919609.db2.gz HNVDFWWLEVTNLS-OAQYLSRUSA-N 0 0 380.488 3.723 40 30 GHEBRN C=CCOc1cccc(NC(=O)c2cc(N(C)S(C)(=O)=O)ccc2Cl)c1 ZINC000222498381 519056635 /nfs/dbraw/zinc/05/66/35/519056635.db2.gz LMEAAGLVDDZYHG-UHFFFAOYSA-N 0 0 394.880 3.553 40 30 GHEBRN CCOc1ccc(-c2nnc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)cc1 ZINC000020496017 520823035 /nfs/dbraw/zinc/82/30/35/520823035.db2.gz PEDUJPMIYHVOGA-UHFFFAOYSA-N 0 0 399.319 3.588 40 30 GHEBRN CCOc1ccccc1[C@@H]1C2C(=O)C[C@@H](C)CC2=Nc2nc(C(F)(F)F)nn21 ZINC000022608241 521581185 /nfs/dbraw/zinc/58/11/85/521581185.db2.gz SIBRPEWKTLAKLL-MGPLVRAMSA-N 0 0 392.381 3.964 40 30 GHEBRN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1 ZINC000066088870 521705239 /nfs/dbraw/zinc/70/52/39/521705239.db2.gz FZVWCEZVMVESDZ-IBGZPJMESA-N 0 0 399.418 3.536 40 30 GHEBRN COc1ccc([C@@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000019959777 525227269 /nfs/dbraw/zinc/22/72/69/525227269.db2.gz XZITUIVPHNSHQN-RFAUZJTJSA-N 0 0 378.354 3.574 40 30 GHEBRN O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cccs1)C1c3ccccc3C2c2ccccc21 ZINC000409079717 534848417 /nfs/dbraw/zinc/84/84/17/534848417.db2.gz LBGFIHREOIDRCB-YIWUSOAVSA-N 0 0 384.460 3.974 40 30 GHEBRN COc1cccc(CN=NC(N)=S)c1OCc1ccc(Br)cc1 ZINC000006094546 525773272 /nfs/dbraw/zinc/77/32/72/525773272.db2.gz RJYOTDKPYLGTMF-DJKKODMXSA-N 0 0 394.294 3.615 40 30 GHEBRN C[C@@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2ccc(N(C)C)cc2)C1 ZINC000022608154 526209915 /nfs/dbraw/zinc/20/99/15/526209915.db2.gz PDHJRPQHFBAXFM-QFYYESIMSA-N 0 0 391.397 3.631 40 30 GHEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)c(OCC)c2)C1=O ZINC000409126957 526405368 /nfs/dbraw/zinc/40/53/68/526405368.db2.gz IGXLWFKILORWEX-LDADJPATSA-N 0 0 396.418 3.882 40 30 GHEBRN C=CCOc1c(Br)cc(/C=C2\SC(=O)N(C)C2=O)cc1OC ZINC000408818383 526822190 /nfs/dbraw/zinc/82/21/90/526822190.db2.gz NZJAAIZDAFEHNZ-WQLSENKSSA-N 0 0 384.251 3.689 40 30 GHEBRN C#CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OCC)c2ccccc2C3=O)cc1 ZINC000408842836 527115789 /nfs/dbraw/zinc/11/57/89/527115789.db2.gz LCURTSNYSRYVFI-OAQYLSRUSA-N 0 0 399.446 3.830 40 30 GHEBRN C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CCCOC)C1=O ZINC000409221245 527116763 /nfs/dbraw/zinc/11/67/63/527116763.db2.gz NHBMSOGPKDDYOQ-XMHGGMMESA-N 0 0 381.453 3.925 40 30 GHEBRN O=c1[nH]ncc(NN=Cc2ccc(OCc3ccccc3)cc2)c1Br ZINC000096300400 527448305 /nfs/dbraw/zinc/44/83/05/527448305.db2.gz IWSSTVXRDMBOGR-JMIUGGIZSA-N 0 0 399.248 3.557 40 30 GHEBRN CCN1C(=O)[C@H](Cc2ccc3c(c2)OCO3)S/C1=N/c1ccc(OC)cc1 ZINC000409145956 528955659 /nfs/dbraw/zinc/95/56/59/528955659.db2.gz QWYDAFNTJOTPHN-MKSIGINJSA-N 0 0 384.457 3.618 40 30 GHEBRN C=CCOc1ccc(C(=O)N2CCC(c3noc(-c4cccnc4)n3)CC2)cc1 ZINC000012187032 570235746 /nfs/dbraw/zinc/23/57/46/570235746.db2.gz ZEXBEOHEQHIZMR-UHFFFAOYSA-N 0 0 390.443 3.716 40 30 GHEBRN COC(=O)c1cccc(-c2ccc(/C=N/NCc3ccc(OC)c(OC)c3)o2)c1 ZINC000020195885 570246910 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ZINC000408891779 533389943 /nfs/dbraw/zinc/38/99/43/533389943.db2.gz VGQGLAWZICDGQQ-DNTJNYDQSA-N 0 0 384.288 3.748 40 30 GHEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC=C2CC[C@H]3C[C@@H]2C3(C)C)nc1 ZINC000024038393 221607746 /nfs/dbraw/zinc/60/77/46/221607746.db2.gz UKVQWEAYZWLGKF-XJAIPMTRSA-N 0 0 376.526 3.502 40 30 GHEBRN C#CCN(Cc1ccccc1)c1nc(C)nc2c1CCN(Cc1ccccc1)C2 ZINC000019286152 518260315 /nfs/dbraw/zinc/26/03/15/518260315.db2.gz PHAWKSPEHLRBBC-UHFFFAOYSA-N 0 0 382.511 3.983 40 30 GHEBRN CCC[NH+]=C(CCC)C1=C([O-])[C@H](C(=O)OCC)[C@H](C[C@@H](C)SCC)CC1=O ZINC000103217360 521697888 /nfs/dbraw/zinc/69/78/88/521697888.db2.gz SDEDOURAMKIHON-HRPTXTOOSA-N 0 0 397.581 3.909 40 30 GHEBRN COc1cccc2ccc(/C=C3\S/C(=N/c4nccs4)N(C)C3=O)nc21 ZINC000102751830 524261581 /nfs/dbraw/zinc/26/15/81/524261581.db2.gz CWRGHOYYRSTQRT-BYUQXOGFSA-N 0 0 382.470 3.934 40 30 GHEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)c(OCC)c2)C1=O ZINC000409124723 526405884 /nfs/dbraw/zinc/40/58/84/526405884.db2.gz 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ZINC000225779252 527119070 /nfs/dbraw/zinc/11/90/70/527119070.db2.gz NKQNNHNAMPJBET-UHFFFAOYSA-N 0 0 398.846 3.824 40 30 GHEBRN C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OCC)c1O ZINC000409230966 527228045 /nfs/dbraw/zinc/22/80/45/527228045.db2.gz HIRKQGTYLXIVGN-XDHOZWIPSA-N 0 0 392.455 3.921 40 30 GHEBRN CCN1C(=O)[C@@H](Cc2ccc3c(c2)OCO3)S/C1=N/c1ccc(OC)cc1 ZINC000409145961 528954022 /nfs/dbraw/zinc/95/40/22/528954022.db2.gz QWYDAFNTJOTPHN-PNBGARPFSA-N 0 0 384.457 3.618 40 30 GHEBRN COc1cc(C(c2ccc(O)c(OC)c2)=C2C=CC(=O)C(OC)=C2)ccc1O ZINC000004655228 560199611 /nfs/dbraw/zinc/19/96/11/560199611.db2.gz PXKHQWSDWIEGLZ-UHFFFAOYSA-N 0 0 380.396 3.586 40 30 in-vitro GHEBRN CC(C)(C)NC(=O)c1csc(Nc2cccc([C@@H]3CCCN(CC#N)C3)n2)n1 ZINC000585294839 570274677 /nfs/dbraw/zinc/27/46/77/570274677.db2.gz VJWJZBMGQVIYCX-CQSZACIVSA-N 0 0 398.536 3.513 40 30 GHEBRN Cc1ccc(S(=O)(=O)N/N=C2\c3ccccc3-c3ccccc3C2=O)cc1 ZINC000104214907 570299422 /nfs/dbraw/zinc/29/94/22/570299422.db2.gz 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