smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1-c1n[n-]c(=NC(=O)N2C[C@H]3[C@@H]4CC[C@@H](C4)[C@]3(C)C2)s1 ZINC000333627295 847482788 /nfs/dbraw/zinc/48/27/88/847482788.db2.gz HBVNVQQFESIRSA-VVILHGPQSA-N -1 0 384.505 3.536 10 0 GHAERM COC(=O)c1sccc1S(=O)(=O)[N-]c1cnccc1-c1cccc(F)c1 ZINC000176979604 882755931 /nfs/dbraw/zinc/75/59/31/882755931.db2.gz FCAOITLCLHBOHV-UHFFFAOYSA-N -1 0 392.433 3.537 10 0 GHAERM COc1cc(Nc2nc(OCC(=O)[O-])cc(-c3ccc(C)cc3)n2)cc(OC)c1 ZINC000073699592 205030890 /nfs/dbraw/zinc/03/08/90/205030890.db2.gz DYKZEEZOEKNOCU-UHFFFAOYSA-N -1 0 395.415 3.676 10 0 GHAERM CCCc1cc(OCC(=O)[O-])nc(Nc2ccc(C)cc2Br)n1 ZINC000073704603 205031486 /nfs/dbraw/zinc/03/14/86/205031486.db2.gz HODBJFVUFVBUKZ-UHFFFAOYSA-N -1 0 380.242 3.707 10 0 GHAERM C[C@H](Sc1ccccn1)C(=O)NC[C@H](CC(=O)[O-])c1ccc(Cl)cc1 ZINC000049474727 205127889 /nfs/dbraw/zinc/12/78/89/205127889.db2.gz AOOKDSFHAOZANY-JSGCOSHPSA-N -1 0 378.881 3.590 10 0 GHAERM COCc1cc(N2CCCC[C@H]2C(=O)[O-])nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073679694 522928289 /nfs/dbraw/zinc/92/82/89/522928289.db2.gz XANGQGCFUDACTC-HNNXBMFYSA-N -1 0 395.381 3.752 10 0 GHAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(NCc3ccc(C)cc3)n2)c1 ZINC000073705288 525706494 /nfs/dbraw/zinc/70/64/94/525706494.db2.gz CDINVGHEHXNYLV-UHFFFAOYSA-N -1 0 379.416 3.536 10 0 GHAERM O=C(/C=C\c1ccnc2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000588592364 835850342 /nfs/dbraw/zinc/85/03/42/835850342.db2.gz SKKLEXOSSIYTJJ-YUQDSPFASA-N -1 0 385.423 3.541 10 0 GHAERM COc1cccc(-c2nsc([N-]C(=O)c3cc(-c4ccncc4)on3)n2)c1 ZINC000102910853 860899319 /nfs/dbraw/zinc/89/93/19/860899319.db2.gz FELIMUQNYORRNI-UHFFFAOYSA-N -1 0 379.401 3.516 10 0 GHAERM Cc1ccc(S(=O)(=O)[N-]C(=O)C(C)(C)c2cccc(Br)c2)cc1 ZINC000102594381 873297238 /nfs/dbraw/zinc/29/72/38/873297238.db2.gz LXVHUKWHIYTFQW-UHFFFAOYSA-N -1 0 396.306 3.540 10 0 GHAERM CC(C)c1ncc(Cl)c(C(=O)N2C[C@H](C(=O)[O-])C[C@H](c3ccccc3)C2)n1 ZINC000180312262 883074871 /nfs/dbraw/zinc/07/48/71/883074871.db2.gz PIWHUAFXHJTSHO-LSDHHAIUSA-N -1 0 387.867 3.584 10 0 GHAERM Cc1nc([C@H](NC(=O)/C=C/c2ccc(C(=O)[O-])cc2)c2ccc(Cl)cc2)no1 ZINC000191678456 884194771 /nfs/dbraw/zinc/19/47/71/884194771.db2.gz NPEAVJSUUYXASH-PPCLGBEZSA-N -1 0 397.818 3.649 10 0 GHAERM CCc1ccc(NC(=O)c2cncc([N-]S(=O)(=O)c3ccccc3)c2)cc1 ZINC000020532744 919645151 /nfs/dbraw/zinc/64/51/51/919645151.db2.gz RXNJAQMUHNCVPD-UHFFFAOYSA-N -1 0 381.457 3.697 10 0 GHAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(N3c4ccccc4C[C@@H]3C)n2)c1 ZINC000073698751 205031051 /nfs/dbraw/zinc/03/10/51/205031051.db2.gz NHDCMWFZMJUEOY-HNNXBMFYSA-N -1 0 375.428 3.998 10 0 GHAERM O=C([O-])c1ccc(CN2c3cc(-c4ccccc4Cl)nn3CCC2=O)cc1 ZINC000049454018 205127057 /nfs/dbraw/zinc/12/70/57/205127057.db2.gz SUIDHWKEUJZGIS-UHFFFAOYSA-N -1 0 381.819 3.839 10 0 GHAERM COc1ccc(-c2c(C(F)(F)F)[n-]n3c2nc(C(F)(F)F)cc3=O)cc1 ZINC000100233333 205606158 /nfs/dbraw/zinc/60/61/58/205606158.db2.gz FIGHPZKHHMQFCR-UHFFFAOYSA-N -1 0 377.244 3.736 10 0 GHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc4c(c3)CCC4)n2)cc1 ZINC000073697983 523115278 /nfs/dbraw/zinc/11/52/78/523115278.db2.gz KPINKLSQNGSXIX-UHFFFAOYSA-N -1 0 391.427 3.848 10 0 GHAERM COc1ccc(-c2nc(-c3cccnc3)cc(N3CCCC[C@H]3C(=O)[O-])n2)cc1 ZINC000073679368 523184986 /nfs/dbraw/zinc/18/49/86/523184986.db2.gz IVFGPMQFCFGGFW-IBGZPJMESA-N -1 0 390.443 3.658 10 0 GHAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3c(C)cccc3C)n2)c1 ZINC000073697336 525707009 /nfs/dbraw/zinc/70/70/09/525707009.db2.gz ISCOOMZXDHAHBG-UHFFFAOYSA-N -1 0 379.416 3.976 10 0 GHAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(F)cc3C)n2)c1 ZINC000073704032 525709971 /nfs/dbraw/zinc/70/99/71/525709971.db2.gz OFURXHOJKDCDMN-UHFFFAOYSA-N -1 0 383.379 3.807 10 0 GHAERM O=C([O-])[C@H]1CCCCN1c1cc(-c2ccncc2)nc(-c2ccc(F)cc2)n1 ZINC000073679727 526320244 /nfs/dbraw/zinc/32/02/44/526320244.db2.gz NDXBPIHOEDACQR-GOSISDBHSA-N -1 0 378.407 3.788 10 0 GHAERM O=C([O-])C[C@H](CNC(=O)OCc1ccccc1)c1cc(Br)cs1 ZINC000725268869 570326973 /nfs/dbraw/zinc/32/69/73/570326973.db2.gz DFVQQJNKCKFHCV-GFCCVEGCSA-N -1 0 398.278 3.995 10 0 GHAERM CCCC[C@@H](C)C[C@@H](O)/C=C/[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCC/C=C/C(=O)[O-] ZINC000669679163 570494218 /nfs/dbraw/zinc/49/42/18/570494218.db2.gz OJZYRQPMEIEQFC-DGZZSGQGSA-N -1 0 380.525 3.887 10 0 GHAERM O=C([O-])[C@@]1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCC(=O)C1 ZINC000725243864 571010462 /nfs/dbraw/zinc/01/04/62/571010462.db2.gz AERJIJMIYZOCOG-QHCPKHFHSA-N -1 0 393.439 3.739 10 0 GHAERM O=C([N-]S(=O)(=O)c1cc(Cl)sc1Cl)C1(C(F)(F)F)CCCC1 ZINC000408495947 845426475 /nfs/dbraw/zinc/42/64/75/845426475.db2.gz GVFXUCJNYIAVON-UHFFFAOYSA-N -1 0 396.239 3.983 10 0 GHAERM Cc1nc([C@@H](NC(=O)/C=C/c2ccc(C(=O)[O-])cc2)c2ccc(Cl)cc2)no1 ZINC000191678473 884194706 /nfs/dbraw/zinc/19/47/06/884194706.db2.gz NPEAVJSUUYXASH-BIPIYRQYSA-N -1 0 397.818 3.649 10 0 GHAERM O=C([O-])c1csc(S(=O)(=O)Nc2cccc(Br)c2Cl)c1 ZINC000690863834 976339584 /nfs/dbraw/zinc/33/95/84/976339584.db2.gz IBEODFNSLVRXJM-UHFFFAOYSA-N -1 0 396.671 3.663 10 0 GHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(N3c4ccccc4C[C@H]3C)n2)cc1 ZINC000073698746 205031468 /nfs/dbraw/zinc/03/14/68/205031468.db2.gz OKRJWWNPCLOYQM-CQSZACIVSA-N -1 0 391.427 3.698 10 0 GHAERM COC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1cccc(C(F)(F)F)c1)c2=O ZINC000073660810 522186360 /nfs/dbraw/zinc/18/63/60/522186360.db2.gz FRWGDVNXENRRAJ-UHFFFAOYSA-N -1 0 394.374 3.539 10 0 GHAERM CSc1ccc(CNc2nc(OCC(=O)[O-])cc(-c3ccccc3)n2)cc1 ZINC000073706165 526006802 /nfs/dbraw/zinc/00/68/02/526006802.db2.gz FSYGSYSJLPGDRB-UHFFFAOYSA-N -1 0 381.457 3.941 10 0 GHAERM O=C([O-])[C@H]1CCCN(c2cc(-c3ccncc3)nc(-c3ccccc3F)n2)C1 ZINC000073680245 526323504 /nfs/dbraw/zinc/32/35/04/526323504.db2.gz FUNGUBBDVIEWRB-HNNXBMFYSA-N -1 0 378.407 3.646 10 0 GHAERM O=C([O-])CSc1nc2ccc(Cl)cc2c(=O)n1[C@H]1CCc2ccccc21 ZINC000073660673 527623652 /nfs/dbraw/zinc/62/36/52/527623652.db2.gz JIOJGDPDJMCNFS-INIZCTEOSA-N -1 0 386.860 3.762 10 0 GHAERM Cc1ccc(NC(=O)c2c([O-])c3sccc3n(C)c2=O)c(Br)c1 ZINC000065215332 570733866 /nfs/dbraw/zinc/73/38/66/570733866.db2.gz MRLWIWFECICQBN-UHFFFAOYSA-N -1 0 393.262 3.629 10 0 GHAERM Cc1cccc(C(=O)N[C@@H](C(=O)Nc2ccc(C(=O)[O-])c(Cl)c2)C(C)C)c1 ZINC000236681043 845179335 /nfs/dbraw/zinc/17/93/35/845179335.db2.gz FCXYSNDEROFOIM-QGZVFWFLSA-N -1 0 388.851 3.740 10 0 GHAERM O=C([O-])[C@@H]1C[C@@H](c2ccccc2)CN(C(=O)c2coc(-c3ccccc3)n2)C1 ZINC000180321276 883075068 /nfs/dbraw/zinc/07/50/68/883075068.db2.gz NWCIHOGCLAOYFO-QZTJIDSGSA-N -1 0 376.412 3.672 10 0 GHAERM CCN(C(=O)Nc1cc(Br)ccc1Br)[C@H](C)C(=O)[O-] ZINC000707934579 954984717 /nfs/dbraw/zinc/98/47/17/954984717.db2.gz CHWKOYVBHCDVQV-SSDOTTSWSA-N -1 0 394.063 3.539 10 0 GHAERM O=C([O-])c1ccc(C(=O)Nc2cc(Br)cc(Br)c2)o1 ZINC000690330350 976284227 /nfs/dbraw/zinc/28/42/27/976284227.db2.gz XDZBEKFZGPHEMZ-UHFFFAOYSA-N -1 0 388.999 3.755 10 0 GHAERM C[C@@H]1c2nc3ccccc3n2[C@H](CC(=O)[O-])C(=O)N1Cc1cccc(Cl)c1 ZINC000049453403 205126528 /nfs/dbraw/zinc/12/65/28/205126528.db2.gz CFBKATXWFJNTTA-SJKOYZFVSA-N -1 0 383.835 3.809 10 0 GHAERM O=C(Nc1cccc(S(=O)(=O)C(F)(F)F)c1)c1cc(Cl)ccc1[O-] ZINC000090485035 205410344 /nfs/dbraw/zinc/41/03/44/205410344.db2.gz ABVHNMFEMUKKFS-UHFFFAOYSA-N -1 0 379.743 3.591 10 0 GHAERM C[C@H](CSC(=O)c1ccccc1)C(=O)N1c2ccccc2CC[C@@H]1C(=O)[O-] ZINC000039613118 132391721 /nfs/dbraw/zinc/39/17/21/132391721.db2.gz HIAJKUCOUOFIDI-RDTXWAMCSA-N -1 0 383.469 3.629 10 0 GHAERM CCOc1cc(Cn2c(=O)c3cc(Cl)ccc3[n-]c2=S)ccc1OC ZINC000073659624 520741670 /nfs/dbraw/zinc/74/16/70/520741670.db2.gz HBLYOVFATJOXJW-UHFFFAOYSA-N -1 0 376.865 3.794 10 0 GHAERM CCOc1ccccc1CNc1nc(OCC(=O)[O-])cc(-c2cccc(C)c2)n1 ZINC000073705871 521507328 /nfs/dbraw/zinc/50/73/28/521507328.db2.gz HTKXBGLTOKWFTC-UHFFFAOYSA-N -1 0 393.443 3.926 10 0 GHAERM CCc1ccc(Cn2c(=O)c3cc(Cl)ccc3nc2SCC(=O)[O-])cc1 ZINC000073660524 523953890 /nfs/dbraw/zinc/95/38/90/523953890.db2.gz CULBUUIOSIJDDF-UHFFFAOYSA-N -1 0 388.876 3.837 10 0 GHAERM O=C([O-])c1cn(-c2cc(-c3ccccn3)nc(-c3ccc(Cl)cc3)n2)cn1 ZINC000073681246 526401128 /nfs/dbraw/zinc/40/11/28/526401128.db2.gz KGHMOUHSTGTSEA-UHFFFAOYSA-N -1 0 377.791 3.743 10 0 GHAERM O=C([O-])CSc1nc2ccc(Cl)cc2c(=O)n1Cc1cccc(Cl)c1 ZINC000073660566 527623396 /nfs/dbraw/zinc/62/33/96/527623396.db2.gz DOOCHPNOOHLLEM-UHFFFAOYSA-N -1 0 395.267 3.928 10 0 GHAERM CC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2[O-])CC12CCCCC2 ZINC000408409816 844098723 /nfs/dbraw/zinc/09/87/23/844098723.db2.gz DUBLTWQBKNXUHW-UHFFFAOYSA-N -1 0 385.291 3.706 10 0 GHAERM CC(C)(C)c1nc([N-]S(=O)(=O)/C=C\c2ccc(Br)cc2)no1 ZINC000588410606 841330213 /nfs/dbraw/zinc/33/02/13/841330213.db2.gz WZJCKZZNLHJLBY-HJWRWDBZSA-N -1 0 386.271 3.542 10 0 GHAERM CC(=O)N1CC[C@@H](NC(=O)c2cc(F)c([O-])c(Cl)c2)c2ccc(F)cc2C1 ZINC000192490213 884265910 /nfs/dbraw/zinc/26/59/10/884265910.db2.gz FUSWRXWEBDBEQQ-QGZVFWFLSA-N -1 0 394.805 3.547 10 0 GHAERM CC(C)Oc1ccc(F)cc1[N-]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)C2 ZINC000102747914 884400200 /nfs/dbraw/zinc/40/02/00/884400200.db2.gz YZNFCSDEQHHNNN-UHFFFAOYSA-N -1 0 398.843 3.562 10 0 GHAERM O=C([O-])c1cc(I)cc(NC(=O)C2CCC=CCC2)c1 ZINC000718089169 977946000 /nfs/dbraw/zinc/94/60/00/977946000.db2.gz WTFBSJSUWKYRHO-UHFFFAOYSA-N -1 0 385.201 3.674 10 0 GHAERM COc1ccc(NC(=O)Cc2c3cc(Cl)ccc3[nH]c2C(=O)[O-])c(OC)c1 ZINC000004920250 204091850 /nfs/dbraw/zinc/09/18/50/204091850.db2.gz QHXGJOUVQJXRCZ-UHFFFAOYSA-N -1 0 388.807 3.718 10 0 GHAERM COc1ccc(-c2c(C)sc3ncnc(N4CCC[C@@H](C(=O)[O-])C4)c32)cc1 ZINC000020318915 204710123 /nfs/dbraw/zinc/71/01/23/204710123.db2.gz OPDRLUUEFPNZKU-CQSZACIVSA-N -1 0 383.473 3.976 10 0 GHAERM CCc1nc(Nc2ccc(Br)c(C)c2)nc(OCC(=O)[O-])c1C ZINC000073704552 205031294 /nfs/dbraw/zinc/03/12/94/205031294.db2.gz HYQJMJHRJXHJTM-UHFFFAOYSA-N -1 0 380.242 3.625 10 0 GHAERM O=C([O-])c1cnc(-c2cc(NCc3ccccn3)nc3[nH]ccc32)c(Cl)c1 ZINC000072159050 205312916 /nfs/dbraw/zinc/31/29/16/205312916.db2.gz VQGFNKOFFKBSCE-UHFFFAOYSA-N -1 0 379.807 3.984 10 0 GHAERM O=C([O-])c1ccc2c(I)cn(Cc3ccccc3)c2c1 ZINC000253563565 206149127 /nfs/dbraw/zinc/14/91/27/206149127.db2.gz FOEMKUFSLXUSKP-UHFFFAOYSA-N -1 0 377.181 3.992 10 0 GHAERM Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(=O)[n-]2)cc1Cl ZINC000001282199 206212017 /nfs/dbraw/zinc/21/20/17/206212017.db2.gz DQQGICWLCIECSY-UHFFFAOYSA-N -1 0 386.864 3.525 10 0 GHAERM COCc1cc(OCC(=O)[O-])nc(Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000073700027 522938179 /nfs/dbraw/zinc/93/81/79/522938179.db2.gz HZGAIGOGBNVANF-UHFFFAOYSA-N -1 0 381.388 3.622 10 0 GHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(N[C@H]3CCc4ccccc43)n2)cc1 ZINC000073708280 523113829 /nfs/dbraw/zinc/11/38/29/523113829.db2.gz SZJMAPVCQXMGOH-SFHVURJKSA-N -1 0 391.427 3.715 10 0 GHAERM O=C([O-])c1cn(Cc2c(F)cccc2F)c2ccc(Br)cc2c1=O ZINC000057344103 526401264 /nfs/dbraw/zinc/40/12/64/526401264.db2.gz CWAKMANXZGIGHC-UHFFFAOYSA-N -1 0 394.171 3.789 10 0 GHAERM O=C([O-])c1cc2c(cc1Br)CCN2C(=O)OCc1ccccc1 ZINC000725271630 570328925 /nfs/dbraw/zinc/32/89/25/570328925.db2.gz IWTQKEAEFIWLBM-UHFFFAOYSA-N -1 0 376.206 3.847 10 0 GHAERM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)N2CCCC2(C)C)c1 ZINC000102919951 860901983 /nfs/dbraw/zinc/90/19/83/860901983.db2.gz JZXCNEUMFSJQOH-UHFFFAOYSA-N -1 0 388.489 3.511 10 0 GHAERM COc1ccc([C@H]2C[C@@H](C)N(C(=O)CSc3n[n-]c(=S)s3)C2)cc1 ZINC000176368134 882682587 /nfs/dbraw/zinc/68/25/87/882682587.db2.gz MWPGTPJAEFWOJS-PWSUYJOCSA-N -1 0 381.548 3.706 10 0 GHAERM Cc1c(C(=O)[O-])cc(CNc2cc(C)cc(I)c2)n1C ZINC000690544607 976318984 /nfs/dbraw/zinc/31/89/84/976318984.db2.gz MGPBGKBPHSXDSD-UHFFFAOYSA-N -1 0 384.217 3.557 10 0 GHAERM Cc1ccc(/C=C/C(=O)N(CC(=O)[O-])Cc2ccccc2)c(Br)c1 ZINC000692428391 976468371 /nfs/dbraw/zinc/46/83/71/976468371.db2.gz CLZKIFGIYREVCA-MDZDMXLPSA-N -1 0 388.261 3.884 10 0 GHAERM CC(=O)c1cccc(Nc2nc(OCC(=O)[O-])cc(-c3ccc(C)cc3)n2)c1 ZINC000073700716 205030897 /nfs/dbraw/zinc/03/08/97/205030897.db2.gz PCMXAUMVDMMSLK-UHFFFAOYSA-N -1 0 377.400 3.862 10 0 GHAERM CCOc1ccc(CNc2nc(OCC(=O)[O-])cc(-c3ccc(C)cc3)n2)cc1 ZINC000073709331 521011165 /nfs/dbraw/zinc/01/11/65/521011165.db2.gz SEJNXEKHMZPSCE-UHFFFAOYSA-N -1 0 393.443 3.926 10 0 GHAERM COc1ccc(-c2nc(-c3cccnc3)cc(N3CCCC[C@@H]3C(=O)[O-])n2)cc1 ZINC000073679366 523185447 /nfs/dbraw/zinc/18/54/47/523185447.db2.gz IVFGPMQFCFGGFW-LJQANCHMSA-N -1 0 390.443 3.658 10 0 GHAERM COc1ccc(-c2nc(-c3cccnc3)cc(N3CCC(C(=O)[O-])CC3)n2)cc1 ZINC000073681736 523186099 /nfs/dbraw/zinc/18/60/99/523186099.db2.gz SUJZBWIQEOHCNZ-UHFFFAOYSA-N -1 0 390.443 3.515 10 0 GHAERM Cc1cc(C)n(-c2nc(Nc3cccc(C(=O)[O-])c3)cc(-c3ccccn3)n2)n1 ZINC000073683871 524498481 /nfs/dbraw/zinc/49/84/81/524498481.db2.gz FPTCVXVUALVODC-UHFFFAOYSA-N -1 0 386.415 3.783 10 0 GHAERM O=C([O-])[C@H]1CCCN(c2cc(-c3ccccn3)nc(-c3ccccc3F)n2)C1 ZINC000073680265 526323530 /nfs/dbraw/zinc/32/35/30/526323530.db2.gz VDETTYIDIFOPAE-AWEZNQCLSA-N -1 0 378.407 3.646 10 0 GHAERM O=C([O-])C1CCN(c2cc(-c3cccnc3)nc(-c3ccc(F)cc3)n2)CC1 ZINC000073681937 527565153 /nfs/dbraw/zinc/56/51/53/527565153.db2.gz LHMIZLPQHWOCPB-UHFFFAOYSA-N -1 0 378.407 3.646 10 0 GHAERM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000504682679 529101437 /nfs/dbraw/zinc/10/14/37/529101437.db2.gz LEHQDGMPPNTUIE-PBHICJAKSA-N -1 0 381.444 3.578 10 0 GHAERM O=C(c1ccc(Cl)c(Cl)c1[O-])N1CCN(C(=O)C2CCCCC2)CC1 ZINC000106911974 841150126 /nfs/dbraw/zinc/15/01/26/841150126.db2.gz SJJBBIVIYSYGST-UHFFFAOYSA-N -1 0 385.291 3.564 10 0 GHAERM O=C(Nc1ccccc1[N-]S(=O)(=O)c1cccc2ncccc21)N1CCCC1 ZINC000102319959 872898650 /nfs/dbraw/zinc/89/86/50/872898650.db2.gz INBNEGVNPJVTNY-UHFFFAOYSA-N -1 0 396.472 3.663 10 0 GHAERM O=C(CSc1n[n-]c(=S)s1)N1CCC[C@@H](c2cc(F)ccc2F)C1 ZINC000191534434 884196829 /nfs/dbraw/zinc/19/68/29/884196829.db2.gz POQOFMNCBROIJB-SECBINFHSA-N -1 0 387.502 3.603 10 0 GHAERM C[C@@H](c1ncc(-c2ccccc2)o1)S(=O)(=O)c1nnc(-c2ccccc2F)[n-]1 ZINC000195130224 888647910 /nfs/dbraw/zinc/64/79/10/888647910.db2.gz XJHZXUJEPLWXMX-LBPRGKRZSA-N -1 0 398.419 3.801 10 0 GHAERM 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Cc1cccc(C(C)C)c1[N-]S(=O)(=O)c1cc(Br)cnc1N ZINC000020467596 919643249 /nfs/dbraw/zinc/64/32/49/919643249.db2.gz XZXYVYZXLYCDKN-UHFFFAOYSA-N -1 0 384.299 3.659 10 0 GHAERM O=C([O-])CCN(Cc1ccccc1)C(=O)c1cccc(F)c1Br ZINC000692414002 976454892 /nfs/dbraw/zinc/45/48/92/976454892.db2.gz DJBVKLKZVZVIFN-UHFFFAOYSA-N -1 0 380.213 3.705 10 0 GHAERM O=C([O-])c1cnc(CNC(=O)N(Cc2ccccc2)Cc2ccccc2)s1 ZINC000720641260 978046926 /nfs/dbraw/zinc/04/69/26/978046926.db2.gz RKQIZNUYWJIUBG-UHFFFAOYSA-N -1 0 381.457 3.753 10 0 GHAERM O=C([O-])c1ccc2c(c1)c(I)cn2Cc1ccccc1 ZINC000253576249 222744129 /nfs/dbraw/zinc/74/41/29/222744129.db2.gz VOTOGOVKMSQDNG-UHFFFAOYSA-N -1 0 377.181 3.992 10 0 GHAERM CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(C(=O)[O-])nc2)cc1 ZINC000026003522 221635448 /nfs/dbraw/zinc/63/54/48/221635448.db2.gz QIHJKHCGJLIAGS-UHFFFAOYSA-N -1 0 388.832 3.566 10 0 GHAERM CCN(CC(=O)C(C)(C)C)c1ncc(NC(=O)c2cccs2)cc1C(=O)[O-] ZINC000064978793 222092312 /nfs/dbraw/zinc/09/23/12/222092312.db2.gz NHAPBVSXVOVJEI-UHFFFAOYSA-N -1 0 389.477 3.535 10 0 GHAERM C[C@@H]1CCc2cc(F)ccc2N1c1nc(OCC(=O)[O-])cc(-c2ccncc2)n1 ZINC000073705080 222270835 /nfs/dbraw/zinc/27/08/35/222270835.db2.gz VRARPDONNGLIAL-CYBMUJFWSA-N -1 0 394.406 3.614 10 0 GHAERM CNc1nc(Nc2ccc(C(=O)[O-])cc2OCC(F)(F)F)ncc1Cl ZINC000098180890 222454780 /nfs/dbraw/zinc/45/47/80/222454780.db2.gz FVGUZWQHVCDBOW-UHFFFAOYSA-N -1 0 376.722 3.555 10 0 GHAERM COc1cc2[n-]c(=S)n(Cc3ccc(F)c(Cl)c3)c(=O)c2cc1OC ZINC000073659340 523067502 /nfs/dbraw/zinc/06/75/02/523067502.db2.gz LDERIDHRDOSDFQ-UHFFFAOYSA-N -1 0 380.828 3.543 10 0 GHAERM COc1ccc(-c2nc(-c3cccnc3)cc(N3CCC[C@H](C(=O)[O-])C3)n2)cc1 ZINC000073680303 523186136 /nfs/dbraw/zinc/18/61/36/523186136.db2.gz LZOVDDMVZGLWDR-KRWDZBQOSA-N -1 0 390.443 3.515 10 0 GHAERM O=C([O-])[C@@H]1CCCN(c2cc(-c3ccccn3)nc(-c3ccc(F)cc3)n2)C1 ZINC000073680762 526272875 /nfs/dbraw/zinc/27/28/75/526272875.db2.gz ZZYCTSHSBDZRCL-OAHLLOKOSA-N -1 0 378.407 3.646 10 0 GHAERM O=C([O-])COc1cc(-c2ccncc2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073662166 527616612 /nfs/dbraw/zinc/61/66/12/527616612.db2.gz AWNMPBWNTSBHDI-UHFFFAOYSA-N -1 0 375.306 3.688 10 0 GHAERM O=C([O-])c1ccn(CCCNC(=O)OCC2c3ccccc3-c3ccccc32)n1 ZINC000725240560 570974259 /nfs/dbraw/zinc/97/42/59/570974259.db2.gz NZUYNQDBSUOEPT-UHFFFAOYSA-N -1 0 391.427 3.510 10 0 GHAERM O=C([O-])[C@]1(C(F)F)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 ZINC000725240428 570974423 /nfs/dbraw/zinc/97/44/23/570974423.db2.gz FGCLOAWTJFCYBU-OAQYLSRUSA-N -1 0 387.382 3.977 10 0 GHAERM O=C([O-])COC[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 ZINC000725240715 570995423 /nfs/dbraw/zinc/99/54/23/570995423.db2.gz YGLISVAENVGYBU-MRXNPFEDSA-N -1 0 395.455 3.749 10 0 GHAERM Cn1c2c(nc1[C@H]1CCCN1C(=O)c1cc(F)c([O-])c(Cl)c1)CCCC2 ZINC000286236759 834638036 /nfs/dbraw/zinc/63/80/36/834638036.db2.gz RRLVQQHTCGWXBX-MRXNPFEDSA-N -1 0 377.847 3.774 10 0 GHAERM CCN(C(=O)Nc1ccc(Br)cc1Br)[C@@H](C)C(=O)[O-] ZINC000707934999 969029588 /nfs/dbraw/zinc/02/95/88/969029588.db2.gz IVWSFNKFQNYVOD-ZETCQYMHSA-N -1 0 394.063 3.539 10 0 GHAERM COCCOc1ccc(CCC(=O)[O-])cc1NC(=O)c1ccc(Cl)cc1 ZINC000003180995 220608399 /nfs/dbraw/zinc/60/83/99/220608399.db2.gz JZFDVPGWQUAEJX-UHFFFAOYSA-N -1 0 377.824 3.635 10 0 GHAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(N3c4ccccc4C[C@@H]3C)n2)cc1 ZINC000073698756 222270820 /nfs/dbraw/zinc/27/08/20/222270820.db2.gz INUPXQFMRVBTSO-HNNXBMFYSA-N -1 0 375.428 3.998 10 0 GHAERM CCOc1ccccc1CNc1nc(OCC(=O)[O-])cc(-c2ccccc2)n1 ZINC000073705785 222270923 /nfs/dbraw/zinc/27/09/23/222270923.db2.gz UHDACAJHCYOBCD-UHFFFAOYSA-N -1 0 379.416 3.618 10 0 GHAERM CC(C)c1ccc(CNc2nc(OCC(=O)[O-])cc(-c3cccnc3)n2)cc1 ZINC000073705467 519836277 /nfs/dbraw/zinc/83/62/77/519836277.db2.gz AANSETJJBIMAGT-UHFFFAOYSA-N -1 0 378.432 3.738 10 0 GHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(C)cc3C)n2)cc1 ZINC000073697193 523113057 /nfs/dbraw/zinc/11/30/57/523113057.db2.gz OTPSOXUGBLOANO-UHFFFAOYSA-N -1 0 379.416 3.976 10 0 GHAERM COc1ccc(-c2nc(-c3ccncc3)cc(N3CCCC[C@H]3C(=O)[O-])n2)cc1 ZINC000073679362 523186431 /nfs/dbraw/zinc/18/64/31/523186431.db2.gz JEMGRAKUKOBIOK-IBGZPJMESA-N -1 0 390.443 3.658 10 0 GHAERM Cc1cc(C)n(-c2nc(Nc3cccc(C(=O)[O-])c3)cc(-c3ccncc3)n2)n1 ZINC000073683866 524497868 /nfs/dbraw/zinc/49/78/68/524497868.db2.gz YHLMTHRHOOQAPX-UHFFFAOYSA-N -1 0 386.415 3.783 10 0 GHAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(N[C@@H]3CCc4ccccc43)n2)c1 ZINC000073708267 525708008 /nfs/dbraw/zinc/70/80/08/525708008.db2.gz KVVDQQZCYATVAL-GOSISDBHSA-N -1 0 391.427 3.715 10 0 GHAERM O=C([O-])[C@H]1CCCCN1c1cc(-c2cccnc2)nc(-c2cccc(F)c2)n1 ZINC000073679278 526319971 /nfs/dbraw/zinc/31/99/71/526319971.db2.gz AZCHQTHAGOTGBU-GOSISDBHSA-N -1 0 378.407 3.788 10 0 GHAERM O=C([O-])c1cn(Cc2ccc(F)cc2)c2cc(N3CCCC3)c(F)cc2c1=O ZINC000057346438 526402697 /nfs/dbraw/zinc/40/26/97/526402697.db2.gz OUQNCHCJSGQIDX-UHFFFAOYSA-N -1 0 384.382 3.626 10 0 GHAERM O=C([O-])COc1cc(C(F)(F)F)nc(NCc2ccccc2C(F)(F)F)n1 ZINC000073708848 527615851 /nfs/dbraw/zinc/61/58/51/527615851.db2.gz GOOMOFWGCQZGGR-UHFFFAOYSA-N -1 0 395.259 3.590 10 0 GHAERM O=C([O-])CSc1nc2ccc(Cl)cc2c(=O)n1Cc1cc(F)cc(F)c1 ZINC000073660564 527623620 /nfs/dbraw/zinc/62/36/20/527623620.db2.gz ZZVYLICTDVZLMB-UHFFFAOYSA-N -1 0 396.802 3.553 10 0 GHAERM O=C([O-])[C@@H]1CCCCN1c1cc(-c2ccccn2)nc(-c2ccc(F)cc2)n1 ZINC000073679749 527659402 /nfs/dbraw/zinc/65/94/02/527659402.db2.gz PPNCPXQZPFIBHL-SFHVURJKSA-N -1 0 378.407 3.788 10 0 GHAERM Cc1ccc(-c2cc(C(=O)[O-])c(=O)n(CC(=O)OC(C)(C)C)c2)c(Cl)c1 ZINC000725262211 570313389 /nfs/dbraw/zinc/31/33/89/570313389.db2.gz FBOANLASRNRQID-UHFFFAOYSA-N -1 0 377.824 3.517 10 0 GHAERM CCCc1nc2[n-]c(C)nn2c(=O)c1NC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000033048570 570700233 /nfs/dbraw/zinc/70/02/33/570700233.db2.gz RRPDKMVXMJMOLU-UHFFFAOYSA-N -1 0 394.357 3.754 10 0 GHAERM O=C([O-])[C@@H](C[C@@H]1CCCOC1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000226813530 570936783 /nfs/dbraw/zinc/93/67/83/570936783.db2.gz IXHNTGVDKQYUCY-YCRPNKLZSA-N -1 0 395.455 3.795 10 0 GHAERM CC(C)(C)OC(=O)N1C(C)(C)CC(C(=O)[O-])(C(=O)OC(C)(C)C)CC1(C)C ZINC000725244569 571032114 /nfs/dbraw/zinc/03/21/14/571032114.db2.gz ZKTZOFKGYIAJCD-UHFFFAOYSA-N -1 0 385.501 3.987 10 0 GHAERM Cc1nc([C@H]2CCCN2C(=O)N=c2[n-]nc(/C=C\c3ccco3)s2)cs1 ZINC000588532335 859632912 /nfs/dbraw/zinc/63/29/12/859632912.db2.gz MAMNOKZFGYNPKS-LMVHVUTASA-N -1 0 387.490 3.857 10 0 GHAERM CCSc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(C(=O)NC)cc1 ZINC000105390158 884734352 /nfs/dbraw/zinc/73/43/52/884734352.db2.gz XOGKFPQSOLSBJL-UHFFFAOYSA-N -1 0 384.910 3.612 10 0 GHAERM O=C([O-])CN(Cc1ccccc1)C(=O)c1ccc(Cl)c(Br)c1 ZINC000692461514 976493137 /nfs/dbraw/zinc/49/31/37/976493137.db2.gz LTROWXQQTNLUDJ-UHFFFAOYSA-N -1 0 382.641 3.830 10 0 GHAERM Cc1ccc(C(=O)Nc2cccc(I)c2)cc1C(=O)[O-] ZINC000716471524 977843422 /nfs/dbraw/zinc/84/34/22/977843422.db2.gz IOTRDNNJNXEFOX-UHFFFAOYSA-N -1 0 381.169 3.550 10 0 GHAERM Nc1nc(Nc2ccc(C(=O)[O-])cc2)sc1C(=O)c1c(F)cccc1F ZINC000090601972 212151834 /nfs/dbraw/zinc/15/18/34/212151834.db2.gz SBVLLXNWTTYJFE-UHFFFAOYSA-N -1 0 375.356 3.676 10 0 GHAERM CCc1ccccc1Nc1nc(OCC(=O)[O-])cc(-c2ccc(OC)cc2)n1 ZINC000073697624 222270653 /nfs/dbraw/zinc/27/06/53/222270653.db2.gz NRFPEDVPFFSDBF-UHFFFAOYSA-N -1 0 379.416 3.922 10 0 GHAERM COc1ccc(CNc2nc(OCC(=O)[O-])cc(-c3ccc(C)cc3)n2)cc1 ZINC000073705776 524105400 /nfs/dbraw/zinc/10/54/00/524105400.db2.gz JFHNLEKTMKNQRI-UHFFFAOYSA-N -1 0 379.416 3.536 10 0 GHAERM O=C([O-])[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1 ZINC000033373295 570526339 /nfs/dbraw/zinc/52/63/39/570526339.db2.gz GKYAOKWOMSONDW-OAQYLSRUSA-N -1 0 375.424 3.691 10 0 GHAERM O=C([N-]S(=O)(=O)c1cc(Br)cs1)[C@@H]1C[C@H]1C1CCCCC1 ZINC000408350918 842728951 /nfs/dbraw/zinc/72/89/51/842728951.db2.gz WWFZBFNYFZBJRZ-NWDGAFQWSA-N -1 0 392.340 3.532 10 0 GHAERM COc1ccc([C@H]2C[C@H](C)N(C(=O)c3cc(=O)n(-c4ccc(C)cc4)[n-]3)C2)cc1 ZINC000175055785 882519966 /nfs/dbraw/zinc/51/99/66/882519966.db2.gz IBQSPGMXXTYHKB-WMZOPIPTSA-N -1 0 391.471 3.501 10 0 GHAERM O=C([O-])[C@H]1C[C@H](c2ccccc2)CN(C(=O)c2cnc(-c3ccco3)s2)C1 ZINC000180334492 883076604 /nfs/dbraw/zinc/07/66/04/883076604.db2.gz BBPIFUJPQMQMQW-GJZGRUSLSA-N -1 0 382.441 3.734 10 0 GHAERM O=S(=O)([N-]c1ccc(-c2n[nH]c(C3CC3)n2)cc1)c1cc(F)c(F)cc1F ZINC000105591888 884819459 /nfs/dbraw/zinc/81/94/59/884819459.db2.gz BEIYGCBAQNQHBL-UHFFFAOYSA-N -1 0 394.378 3.567 10 0 GHAERM CCCCC[C@@H](O)CCN1C(=O)CS[C@H]1CCCc1ccc(C(=O)[O-])cc1 ZINC000027095847 221650303 /nfs/dbraw/zinc/65/03/03/221650303.db2.gz NDAXAJCKSWCWQI-QUCCMNQESA-N -1 0 393.549 3.940 10 0 in-vitro GHAERM Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCC[C@H](C)C2)cc1 ZINC000032971130 221759325 /nfs/dbraw/zinc/75/93/25/221759325.db2.gz ROTANVHTYVIWGN-HNNXBMFYSA-N -1 0 388.489 3.730 10 0 GHAERM O=C([O-])[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1 ZINC000033373296 221789926 /nfs/dbraw/zinc/78/99/26/221789926.db2.gz GKYAOKWOMSONDW-NRFANRHFSA-N -1 0 375.424 3.691 10 0 GHAERM CN(Cc1ccccc1)c1ncc(NC(=O)c2ccccc2F)cc1C(=O)[O-] ZINC000064978522 222092279 /nfs/dbraw/zinc/09/22/79/222092279.db2.gz OUURCKRLLMHMGN-UHFFFAOYSA-N -1 0 379.391 3.808 10 0 GHAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(NCCc3ccc(C)cc3)n2)c1 ZINC000073707413 525707726 /nfs/dbraw/zinc/70/77/26/525707726.db2.gz CEHQRIZDRPZADY-UHFFFAOYSA-N -1 0 393.443 3.579 10 0 GHAERM O=C([O-])[C@H]1CCCN(c2cc(-c3cccnc3)nc(-c3cccc(F)c3)n2)C1 ZINC000073680204 526323668 /nfs/dbraw/zinc/32/36/68/526323668.db2.gz UXEQCOAAHMDGOU-INIZCTEOSA-N -1 0 378.407 3.646 10 0 GHAERM O=C([O-])CSc1nc2ccc(Cl)cc2c(=O)n1Cc1ccc(Cl)cc1 ZINC000073660568 527623278 /nfs/dbraw/zinc/62/32/78/527623278.db2.gz JFFGKUPMHXVKMJ-UHFFFAOYSA-N -1 0 395.267 3.928 10 0 GHAERM CC(C)(C)OC(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)[O-])CC1 ZINC000409430524 570773792 /nfs/dbraw/zinc/77/37/92/570773792.db2.gz MEJPLOJGGUPXPS-UHFFFAOYSA-N -1 0 389.370 3.939 10 0 GHAERM CCC[C@@H]1CC(=O)Oc2c(C(=O)[C@@H](C)[C@H](C)O)c(O)c3c(c21)OC(C)(C)C=C3 ZINC000238732414 570913890 /nfs/dbraw/zinc/91/38/90/570913890.db2.gz QVXVUACNNIWBIU-RWMBFGLXSA-N -1 0 388.460 3.969 10 0 biogenic GHAERM CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@]1(CC(=O)[O-])CCOC1 ZINC000725240617 570974779 /nfs/dbraw/zinc/97/47/79/570974779.db2.gz ROMYQTYTOFKTNV-QFIPXVFZSA-N -1 0 381.428 3.501 10 0 GHAERM O=C(c1cccc([N-]S(=O)(=O)c2cccs2)c1)N1CC[C@@H]2CCC[C@H]21 ZINC000330316169 843668329 /nfs/dbraw/zinc/66/83/29/843668329.db2.gz PVWGECBHYGVANR-XJKSGUPXSA-N -1 0 376.503 3.564 10 0 GHAERM C[C@@H](CC(=O)Nc1cc(Cl)cc(Br)c1[O-])N1CCCCC1=O ZINC000189477246 883947607 /nfs/dbraw/zinc/94/76/07/883947607.db2.gz LRWUGCVRZUCHKF-VIFPVBQESA-N -1 0 389.677 3.538 10 0 GHAERM O=S(=O)([N-]c1nc2ccccc2nc1Nc1ccc(O)cc1)c1ccccc1 ZINC000000754364 212179059 /nfs/dbraw/zinc/17/90/59/212179059.db2.gz FSCXUZTVIUOWCC-UHFFFAOYSA-N -1 0 392.440 3.880 10 0 GHAERM COc1cc(O)c2c(=O)c(OC)c(-c3cccc(Cl)c3[O-])oc2c1OC ZINC000005998755 212147980 /nfs/dbraw/zinc/14/79/80/212147980.db2.gz JLSQXYITDXJTKL-UHFFFAOYSA-N -1 0 378.764 3.550 10 0 in-vitro GHAERM O=C(CSc1nnc(-c2ccccc2)c(=O)[n-]1)Nc1ccc2ccccc2c1 ZINC000005626412 220889033 /nfs/dbraw/zinc/88/90/33/220889033.db2.gz XRBWGQDWCQTGGX-UHFFFAOYSA-N -1 0 388.452 3.716 10 0 GHAERM O=c1cnn(-c2ccc(Sc3ccc4ccccc4c3)c(Cl)c2)c(=O)[n-]1 ZINC000028763702 221683142 /nfs/dbraw/zinc/68/31/42/221683142.db2.gz ZQJQNWYVIORWMD-UHFFFAOYSA-N -1 0 381.844 3.879 10 0 GHAERM CCc1nc(-c2ccc(C(F)(F)F)cc2)nc(-n2ccc(C(=O)[O-])n2)c1C ZINC000073681532 522144971 /nfs/dbraw/zinc/14/49/71/522144971.db2.gz CDLDZXADWCDXCP-UHFFFAOYSA-N -1 0 376.338 3.917 10 0 GHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3cc(C)ccc3C)n2)cc1 ZINC000073697272 523113596 /nfs/dbraw/zinc/11/35/96/523113596.db2.gz KQQNRBRJSKDMMH-UHFFFAOYSA-N -1 0 379.416 3.976 10 0 GHAERM CCc1ccc(CNc2nc(OCC(=O)[O-])cc(-c3cccc(OC)c3)n2)cc1 ZINC000073705387 523948672 /nfs/dbraw/zinc/94/86/72/523948672.db2.gz LOIWBYGAHJGNOA-UHFFFAOYSA-N -1 0 393.443 3.790 10 0 GHAERM COc1cccc(CNc2nc(OCC(=O)[O-])cc(-c3ccc(C)cc3)n2)c1 ZINC000073705655 526044134 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CC(C)(C)c1cc(OCC(=O)[O-])nc(Nc2ccc(Br)cc2F)n1 ZINC000073703493 222271511 /nfs/dbraw/zinc/27/15/11/222271511.db2.gz BALBTPRQOOIXKZ-UHFFFAOYSA-N -1 0 398.232 3.883 10 0 GHAERM CCOc1ccc(Nc2nc(OCC(=O)[O-])cc(-c3cccc(OC)c3)n2)cc1 ZINC000073699835 521140920 /nfs/dbraw/zinc/14/09/20/521140920.db2.gz XBOYRAYRFWUSLB-UHFFFAOYSA-N -1 0 395.415 3.758 10 0 GHAERM COCc1cc(N2CCC[C@H](C(=O)[O-])C2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073680709 522927508 /nfs/dbraw/zinc/92/75/08/522927508.db2.gz RJSILYUVFKUDHR-ZDUSSCGKSA-N -1 0 395.381 3.610 10 0 GHAERM COc1ccc(C)cc1Nc1nc(OCC(=O)[O-])cc(-c2cccc(C)c2)n1 ZINC000073700610 523845608 /nfs/dbraw/zinc/84/56/08/523845608.db2.gz MSJDEVIDVREWDU-UHFFFAOYSA-N -1 0 379.416 3.976 10 0 GHAERM O=C([O-])C1CCN(c2cc(-c3cccnc3)nc(-c3cccc(F)c3)n2)CC1 ZINC000073681704 527565885 /nfs/dbraw/zinc/56/58/85/527565885.db2.gz BQIRSWMQTCUZAV-UHFFFAOYSA-N -1 0 378.407 3.646 10 0 GHAERM C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c(C=O)c(C=O)cc1[O-])O2 ZINC000003823557 560189766 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O=C([O-])c1cnc(CNC(=O)OCC2c3ccccc3-c3ccccc32)s1 ZINC000720643135 570602688 /nfs/dbraw/zinc/60/26/88/570602688.db2.gz YDIOWPMRGUIBSR-UHFFFAOYSA-N -1 0 380.425 3.880 10 0 GHAERM CC(=O)Nc1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc2ncccc21 ZINC000106008614 875704189 /nfs/dbraw/zinc/70/41/89/875704189.db2.gz KEJVMSSKRRQDRK-UHFFFAOYSA-N -1 0 375.837 3.647 10 0 GHAERM Cc1nc(-c2c[nH]c(C(=O)N3C[C@H](C(=O)[O-])C[C@H](c4ccccc4)C3)c2)cs1 ZINC000180334206 883074942 /nfs/dbraw/zinc/07/49/42/883074942.db2.gz XZNJXCCRNRUFRF-DLBZAZTESA-N -1 0 395.484 3.777 10 0 GHAERM O=C([O-])C1(C(=O)Nc2ccc(Br)cc2Cl)CCSCC1 ZINC000707420258 969023588 /nfs/dbraw/zinc/02/35/88/969023588.db2.gz KZJZKIBNPCPZNS-UHFFFAOYSA-N -1 0 378.675 3.639 10 0 GHAERM Cc1cc(I)cc(NC(=O)c2ccc(C(=O)[O-])cc2)c1 ZINC000690646917 976325412 /nfs/dbraw/zinc/32/54/12/976325412.db2.gz JLRSWICCDONTDR-UHFFFAOYSA-N -1 0 381.169 3.550 10 0 GHAERM O=C([O-])c1cc(Br)cc(OCc2sncc2Br)c1 ZINC000719877355 978016309 /nfs/dbraw/zinc/01/63/09/978016309.db2.gz 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O=C([O-])CCN(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCOCC1 ZINC000725240704 570994741 /nfs/dbraw/zinc/99/47/41/570994741.db2.gz XKJQGNIHHKQWNC-UHFFFAOYSA-N -1 0 395.455 3.891 10 0 GHAERM COc1ccc([C@@H]2C[C@H](C)N(C(=O)c3cc(=O)n(-c4ccc(C)cc4)[n-]3)C2)cc1 ZINC000175055768 882520058 /nfs/dbraw/zinc/52/00/58/882520058.db2.gz IBQSPGMXXTYHKB-FUHWJXTLSA-N -1 0 391.471 3.501 10 0 GHAERM O=C([O-])[C@H]1C[C@@H](c2ccccc2)CN(C(=O)Cc2coc(-c3cccs3)n2)C1 ZINC000180319627 883074835 /nfs/dbraw/zinc/07/48/35/883074835.db2.gz WWZCNFRNEXHWJT-CVEARBPZSA-N -1 0 396.468 3.663 10 0 GHAERM CC(=O)N1CCCC[C@H]1CCS(=O)(=O)[N-]c1onc(C2CCCCC2)c1C ZINC000366278334 921448478 /nfs/dbraw/zinc/44/84/78/921448478.db2.gz IVFDJOZKJVIJNZ-KRWDZBQOSA-N -1 0 397.541 3.564 10 0 GHAERM COc1cc([N-]S(=O)(=O)c2ccc(C)cc2)c(OC)cc1Br ZINC000005729423 220895094 /nfs/dbraw/zinc/89/50/94/220895094.db2.gz FGGHASOPGHBTTQ-UHFFFAOYSA-N -1 0 386.267 3.576 10 0 GHAERM C[C@H]1CCc2cc(F)ccc2N1c1nc(OCC(=O)[O-])cc(-c2ccncc2)n1 ZINC000073705085 222271258 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GHAERM O=C([O-])c1ccn(-c2cc(-c3ccccn3)nc(-c3cccc(Cl)c3)n2)n1 ZINC000073681455 526399126 /nfs/dbraw/zinc/39/91/26/526399126.db2.gz FLJKBRLXHYCFNM-UHFFFAOYSA-N -1 0 377.791 3.743 10 0 GHAERM O=C([O-])C1CCN(c2cc(-c3ccncc3)nc(-c3cccc(F)c3)n2)CC1 ZINC000073681701 527565718 /nfs/dbraw/zinc/56/57/18/527565718.db2.gz CALYGKFZZJHFRF-UHFFFAOYSA-N -1 0 378.407 3.646 10 0 GHAERM Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCC[C@@H](C)C2)cc1 ZINC000032971129 570555433 /nfs/dbraw/zinc/55/54/33/570555433.db2.gz ROTANVHTYVIWGN-OAHLLOKOSA-N -1 0 388.489 3.730 10 0 GHAERM O=C([N-]S(=O)(=O)C1CCC(C(F)(F)F)CC1)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000408481892 845318019 /nfs/dbraw/zinc/31/80/19/845318019.db2.gz YYRFBVZBKYICGI-NEXFUWMNSA-N -1 0 381.460 3.770 10 0 GHAERM O=C(Nc1nnc(-c2ccsc2)s1)c1nn(-c2ccccc2F)cc1[O-] ZINC000104898559 856444121 /nfs/dbraw/zinc/44/41/21/856444121.db2.gz HLKXEAHFTHBXAW-UHFFFAOYSA-N -1 0 387.421 3.549 10 0 GHAERM CCn1c(=O)c2ccc(C(=O)N3CC=C(c4cccs4)CC3)cc2[n-]c1=S ZINC000117856260 874225948 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COc1ccc(C(=O)Nc2cnc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)cc1 ZINC000064978528 222092877 /nfs/dbraw/zinc/09/28/77/222092877.db2.gz GKNMFZJOIXZQFO-UHFFFAOYSA-N -1 0 391.427 3.677 10 0 GHAERM COc1ccc(C)cc1Nc1nc(OCC(=O)[O-])cc(-c2ccc(C)cc2)n1 ZINC000073700615 222271634 /nfs/dbraw/zinc/27/16/34/222271634.db2.gz HLIGXJSDTRJBAC-UHFFFAOYSA-N -1 0 379.416 3.976 10 0 GHAERM C[C@@H](NC(=O)c1nc2ccccc2[nH]1)c1onc(-c2ccc(F)cc2)c1C(=O)[O-] ZINC000096296972 222410015 /nfs/dbraw/zinc/41/00/15/222410015.db2.gz OUZIYVOGOUFHEZ-SNVBAGLBSA-N -1 0 394.362 3.546 10 0 biogenic GHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(C)c(F)c3)n2)cc1 ZINC000073703947 523113378 /nfs/dbraw/zinc/11/33/78/523113378.db2.gz UQEOGESCBSJSQQ-UHFFFAOYSA-N -1 0 383.379 3.807 10 0 GHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3cc(F)ccc3C)n2)cc1 ZINC000073704124 523114317 /nfs/dbraw/zinc/11/43/17/523114317.db2.gz OHMGTRSZTMBMAG-UHFFFAOYSA-N -1 0 383.379 3.807 10 0 GHAERM Cc1cccc(CCNc2nc(OCC(=O)[O-])cc(-c3cccc(C)c3)n2)c1 ZINC000073707301 524366197 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O=C([O-])Cc1coc2cc(OS(=O)(=O)c3ccc(Cl)cc3F)ccc12 ZINC000007974291 221017324 /nfs/dbraw/zinc/01/73/24/221017324.db2.gz FFURRENKPQBTOD-UHFFFAOYSA-N -1 0 384.768 3.620 10 0 GHAERM N[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)[O-])c1ccccc1 ZINC000095496386 222331955 /nfs/dbraw/zinc/33/19/55/222331955.db2.gz NWJHWCVAZJUKAE-FCHUYYIVSA-N -1 0 387.435 3.538 10 0 GHAERM CC(C)(C)c1cc(OCC(=O)[O-])nc(Nc2cccc(Br)c2)n1 ZINC000073703063 222271065 /nfs/dbraw/zinc/27/10/65/222271065.db2.gz ACGMCUYRSFPKGM-UHFFFAOYSA-N -1 0 380.242 3.744 10 0 GHAERM COc1cc(Nc2nc(OCC(=O)[O-])cc(-c3cccc(C)c3)n2)cc(OC)c1 ZINC000073699588 522769082 /nfs/dbraw/zinc/76/90/82/522769082.db2.gz HORPCFILFNHZLP-UHFFFAOYSA-N -1 0 395.415 3.676 10 0 GHAERM COc1cc2[n-]c(=S)n(Cc3cccc(C(F)(F)F)c3)c(=O)c2cc1OC ZINC000073659343 523067231 /nfs/dbraw/zinc/06/72/31/523067231.db2.gz HIXHZIRMJQRCKV-UHFFFAOYSA-N -1 0 396.390 3.770 10 0 GHAERM COc1ccc(Cn2cc(C(=O)[O-])c(=O)c3cc(Br)ccc32)cc1 ZINC000057344065 524259627 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GHAERM CCOc1ccc(-c2nnc([N-]S(=O)(=O)/C=C\c3ccc(F)cc3)o2)cc1 ZINC000588616331 835035963 /nfs/dbraw/zinc/03/59/63/835035963.db2.gz WWQVBVQSZKRFRB-QXMHVHEDSA-N -1 0 389.408 3.687 10 0 GHAERM CC(C)NC(=O)Nc1ccccc1[N-]S(=O)(=O)c1cccc2ncccc21 ZINC000102319942 872899055 /nfs/dbraw/zinc/89/90/55/872899055.db2.gz MSEZEEPJDRLMKA-UHFFFAOYSA-N -1 0 384.461 3.566 10 0 GHAERM CCN(CC)C(=O)c1ccccc1[N-]S(=O)(=O)c1cccc2ncccc21 ZINC000102320080 872932521 /nfs/dbraw/zinc/93/25/21/872932521.db2.gz WRTHTLPSCQIJCA-UHFFFAOYSA-N -1 0 383.473 3.518 10 0 GHAERM O=C([O-])c1ccc(S(=O)(=O)Nc2cccc(Br)c2Cl)s1 ZINC000709140315 977453530 /nfs/dbraw/zinc/45/35/30/977453530.db2.gz FOZNSAREVGNUBL-UHFFFAOYSA-N -1 0 396.671 3.663 10 0 GHAERM O=C([O-])c1c(F)ccc(NC(=O)NC2CC(OCc3ccccc3)C2)c1F ZINC000716212300 977817249 /nfs/dbraw/zinc/81/72/49/977817249.db2.gz KJDYNADUIZTWDH-UHFFFAOYSA-N -1 0 376.359 3.532 10 0 GHAERM CCCc1cc(OCC(=O)[O-])nc(Nc2ccc(Br)cc2F)n1 ZINC000073703472 222270916 /nfs/dbraw/zinc/27/09/16/222270916.db2.gz BXLVHXLXVIJTNN-UHFFFAOYSA-N -1 0 384.205 3.538 10 0 GHAERM CC(C)(C)c1cc(OCC(=O)[O-])nc(NCc2ccccc2C(F)(F)F)n1 ZINC000073708859 519006116 /nfs/dbraw/zinc/00/61/16/519006116.db2.gz KKFAASUIDWYJQZ-UHFFFAOYSA-N -1 0 383.370 3.868 10 0 GHAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(N(C)c3cccc(C)c3)n2)c1 ZINC000073698384 525708111 /nfs/dbraw/zinc/70/81/11/525708111.db2.gz LSNMKHUYOATUJB-UHFFFAOYSA-N -1 0 379.416 3.692 10 0 GHAERM O=C([O-])[C@H]1CCCCN1c1cc(-c2ccncc2)nc(-c2ccccc2F)n1 ZINC000073679308 526320580 /nfs/dbraw/zinc/32/05/80/526320580.db2.gz DLIYSTKMWPBMJG-GOSISDBHSA-N -1 0 378.407 3.788 10 0 GHAERM O=C([O-])c1cn(-c2cc(-c3cccnc3)nc(-c3cccc(Cl)c3)n2)cn1 ZINC000073681132 526401151 /nfs/dbraw/zinc/40/11/51/526401151.db2.gz QWVNCDZVMXRGJD-UHFFFAOYSA-N -1 0 377.791 3.743 10 0 GHAERM CC1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000032971101 570555356 /nfs/dbraw/zinc/55/53/56/570555356.db2.gz RWEPNXPFUGMGKT-UHFFFAOYSA-N -1 0 392.452 3.561 10 0 GHAERM CCCCC(F)(F)[C@@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000035644555 570556722 /nfs/dbraw/zinc/55/67/22/570556722.db2.gz PNVYHTHOCKTJCO-AHCXZYCDSA-N -1 0 392.483 3.944 10 0 in-vitro GHAERM Cc1cc(S(=O)(=O)[N-]C(=O)[C@@H]2CC23CCCCC3)sc1Br ZINC000408478451 845252377 /nfs/dbraw/zinc/25/23/77/845252377.db2.gz JCBFXTUWMNTFIT-JTQLQIEISA-N -1 0 392.340 3.594 10 0 GHAERM O=C(Nc1ccc2[n-]c(=S)oc2c1)C1CCN(C(=O)c2cccs2)CC1 ZINC000178648794 882928336 /nfs/dbraw/zinc/92/83/36/882928336.db2.gz AWOWGEJYRUSFKL-UHFFFAOYSA-N -1 0 387.486 3.669 10 0 GHAERM O=C([O-])[C@H]1C[C@H](c2ccccc2)CN(C(=O)c2coc(-c3ccccc3)n2)C1 ZINC000180321262 883075164 /nfs/dbraw/zinc/07/51/64/883075164.db2.gz NWCIHOGCLAOYFO-ROUUACIJSA-N -1 0 376.412 3.672 10 0 GHAERM CC(=O)Nc1cc(F)c(S(=O)(=O)[N-]c2ccc3oc(C)nc3c2)cc1Cl ZINC000105386882 888412310 /nfs/dbraw/zinc/41/23/10/888412310.db2.gz DZSXCNACWUEKKZ-UHFFFAOYSA-N -1 0 397.815 3.688 10 0 GHAERM CC(=O)O[C@@]12CCC(C)=CC[C@]13CC[C@H]2[C@](C)(/C=C/C=C(\C)C(=O)[O-])OC3=O ZINC000001612850 212250611 /nfs/dbraw/zinc/25/06/11/212250611.db2.gz GOHMRMDXUXWCDQ-JOCRUOLFSA-N -1 0 388.460 3.718 10 0 GHAERM CCOc1ccc(C(=O)N=c2[n-]n(Cc3cccn3CC)c(=S)s2)cc1 ZINC000334161952 212107443 /nfs/dbraw/zinc/10/74/43/212107443.db2.gz HTRIHSMGVSFKQN-UHFFFAOYSA-N -1 0 388.518 3.617 10 0 GHAERM Cc1ccc(C(=O)Nc2cnc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)cc1 ZINC000064978519 222092222 /nfs/dbraw/zinc/09/22/22/222092222.db2.gz ZBGZEHHVQFPDCL-UHFFFAOYSA-N -1 0 375.428 3.977 10 0 GHAERM CC(C)Oc1ccc(Cn2c(SCCC(=O)[O-])nc3ccccc3c2=O)cc1 ZINC000073660170 519780011 /nfs/dbraw/zinc/78/00/11/519780011.db2.gz WWFINLDKFMBFFM-UHFFFAOYSA-N -1 0 398.484 3.799 10 0 GHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(F)cc3C)n2)cc1 ZINC000073704036 523113990 /nfs/dbraw/zinc/11/39/90/523113990.db2.gz YFVXEMGQNSYHFB-UHFFFAOYSA-N -1 0 383.379 3.807 10 0 GHAERM O=C([O-])[C@H]1CCCCN1c1cc(-c2ccccn2)nc(-c2ccccc2F)n1 ZINC000073679329 526320525 /nfs/dbraw/zinc/32/05/25/526320525.db2.gz FUEHXCUNQXGJPA-GOSISDBHSA-N -1 0 378.407 3.788 10 0 GHAERM O=C([O-])[C@H]1CCCN(c2cc(-c3cccnc3)nc(-c3ccc(F)cc3)n2)C1 ZINC000073680748 526323849 /nfs/dbraw/zinc/32/38/49/526323849.db2.gz FUOBTBUCQNQVGT-INIZCTEOSA-N -1 0 378.407 3.646 10 0 GHAERM O=C([O-])[C@H]1CCCN(c2cc(-c3ccccn3)nc(-c3ccc(F)cc3)n2)C1 ZINC000073680756 526323924 /nfs/dbraw/zinc/32/39/24/526323924.db2.gz ZZYCTSHSBDZRCL-HNNXBMFYSA-N -1 0 378.407 3.646 10 0 GHAERM CC(C)N(C(=O)CSc1nc2ccccc2c(C(=O)[O-])n1)c1ccccc1 ZINC000000624680 570341036 /nfs/dbraw/zinc/34/10/36/570341036.db2.gz JQYXXRDXFCCFRE-UHFFFAOYSA-N -1 0 381.457 3.862 10 0 GHAERM O=C([O-])c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@]2=O ZINC000005137872 570430418 /nfs/dbraw/zinc/43/04/18/570430418.db2.gz HWNAOVQMXCUIDE-MHZLTWQESA-N -1 0 377.421 3.712 10 0 GHAERM C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1cccnc1 ZINC000226771657 570936396 /nfs/dbraw/zinc/93/63/96/570936396.db2.gz YMZSOFSOBCIHAC-HSZRJFAPSA-N -1 0 388.423 3.920 10 0 GHAERM O=C([O-])c1cc(NC(=O)c2occc2Br)ccc1Br ZINC000696515658 976817523 /nfs/dbraw/zinc/81/75/23/976817523.db2.gz ZRLJERJBYIYLGG-UHFFFAOYSA-N -1 0 388.999 3.755 10 0 GHAERM COc1cccc(OCC(=O)Nc2sc3c(c2C(=O)[O-])CC[C@H](C)C3)c1 ZINC000020333805 221481783 /nfs/dbraw/zinc/48/17/83/221481783.db2.gz OVZPLFLXCQKSSB-NSHDSACASA-N -1 0 375.446 3.597 10 0 GHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(N[C@@H]3CCc4ccccc43)n2)cc1 ZINC000073708276 523112970 /nfs/dbraw/zinc/11/29/70/523112970.db2.gz SZJMAPVCQXMGOH-GOSISDBHSA-N -1 0 391.427 3.715 10 0 GHAERM COc1ccc(-c2nc(-c3ccccn3)cc(N3CCCC[C@@H]3C(=O)[O-])n2)cc1 ZINC000073679377 523185586 /nfs/dbraw/zinc/18/55/86/523185586.db2.gz ASXQSXQANXMOLF-LJQANCHMSA-N -1 0 390.443 3.658 10 0 GHAERM COc1ccc(-c2nc(-c3ccccn3)cc(N3CCC(C(=O)[O-])CC3)n2)cc1 ZINC000073681741 523185959 /nfs/dbraw/zinc/18/59/59/523185959.db2.gz IGIIQOBMXNFKGM-UHFFFAOYSA-N -1 0 390.443 3.515 10 0 GHAERM Cc1cc(C)n(-c2nc(Nc3ccc(C(=O)[O-])cc3)cc(-c3ccccn3)n2)n1 ZINC000073683442 524498415 /nfs/dbraw/zinc/49/84/15/524498415.db2.gz NHUYVYAUROXDOL-UHFFFAOYSA-N -1 0 386.415 3.783 10 0 GHAERM CN(CC[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]1CC(=O)[O-])c1ccccc1 ZINC000020463467 560092907 /nfs/dbraw/zinc/09/29/07/560092907.db2.gz LGEUBRGJGDQVIG-SFTDATJTSA-N -1 0 394.515 3.695 10 0 biogenic GHAERM CCc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3c(C)noc3C)cc2)cc1 ZINC000006732869 570381619 /nfs/dbraw/zinc/38/16/19/570381619.db2.gz OMDSDEQDGPFEOU-UHFFFAOYSA-N -1 0 399.472 3.907 10 0 GHAERM O=C([O-])c1cc(C(=O)c2ccccc2I)ccc1Cl ZINC000725244773 571034511 /nfs/dbraw/zinc/03/45/11/571034511.db2.gz WQXLLIPUAMCPIM-UHFFFAOYSA-N -1 0 386.572 3.874 10 0 GHAERM O=S(=O)(/C=C\c1ccc(F)cc1)[N-]c1nnc(Cc2ccc(Cl)cc2)o1 ZINC000588600509 834544813 /nfs/dbraw/zinc/54/48/13/834544813.db2.gz GWHSCECCVLGHOL-KTKRTIGZSA-N -1 0 393.827 3.866 10 0 GHAERM O=C([N-]S(=O)(=O)c1sccc1Cl)[C@@H]1CCCC[C@@H]1C(F)(F)F ZINC000408496899 845427285 /nfs/dbraw/zinc/42/72/85/845427285.db2.gz KTDNCUVIGMUPPD-SFYZADRCSA-N -1 0 375.821 3.575 10 0 GHAERM CC(=O)Nc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2ncccc21 ZINC000102320144 872932899 /nfs/dbraw/zinc/93/28/99/872932899.db2.gz ZVRAYLKJFNUSSB-UHFFFAOYSA-N -1 0 375.837 3.647 10 0 GHAERM CC(C)c1ncc(Cl)c(C(=O)N2C[C@@H](C(=O)[O-])C[C@@H](c3ccccc3)C2)n1 ZINC000180312211 883074612 /nfs/dbraw/zinc/07/46/12/883074612.db2.gz PIWHUAFXHJTSHO-CABCVRRESA-N -1 0 387.867 3.584 10 0 GHAERM CN(Cc1ncc(-c2ccccc2Cl)o1)Cc1nc(=O)c2sccc2[n-]1 ZINC000131884707 887585442 /nfs/dbraw/zinc/58/54/42/887585442.db2.gz WUFJYBFVMDQOBP-UHFFFAOYSA-N -1 0 386.864 3.925 10 0 GHAERM O=C([O-])c1cc(I)cc(NC(=O)C2CC3(CCC3)C2)c1 ZINC000691948341 976392363 /nfs/dbraw/zinc/39/23/63/976392363.db2.gz IWBVGZGZQSUDMI-UHFFFAOYSA-N -1 0 385.201 3.508 10 0 GHAERM O=C([O-])CCN(Cc1ccccc1)C(=O)c1cc(Cl)ncc1Br ZINC000692421816 976461374 /nfs/dbraw/zinc/46/13/74/976461374.db2.gz OUGOXNQWGRBVSA-UHFFFAOYSA-N -1 0 397.656 3.615 10 0 GHAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCCc4ccccc43)n2)cc1 ZINC000073698841 222271148 /nfs/dbraw/zinc/27/11/48/222271148.db2.gz CTOLQZYABHMIBA-UHFFFAOYSA-N -1 0 375.428 4.000 10 0 GHAERM C[C@@H](c1ccc(F)cc1)n1c(=O)c2cc(Cl)ccc2nc1SCC(=O)[O-] ZINC000073660620 526057447 /nfs/dbraw/zinc/05/74/47/526057447.db2.gz FIXVMFCDOVDRRL-JTQLQIEISA-N -1 0 392.839 3.975 10 0 GHAERM O=C([O-])COc1cc(-c2cccnc2)nc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000073703624 527616659 /nfs/dbraw/zinc/61/66/59/527616659.db2.gz VSRLPESRKCNFEI-UHFFFAOYSA-N -1 0 390.321 3.764 10 0 GHAERM O=C([O-])[C@]1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCOCC1 ZINC000725244181 571026044 /nfs/dbraw/zinc/02/60/44/571026044.db2.gz FDOSXFAQWXGPFP-HSZRJFAPSA-N -1 0 395.455 3.797 10 0 GHAERM Cn1c2c(nc1[C@@H]1CCCN1C(=O)c1cc(F)c([O-])c(Cl)c1)CCCC2 ZINC000286236756 834638336 /nfs/dbraw/zinc/63/83/36/834638336.db2.gz RRLVQQHTCGWXBX-INIZCTEOSA-N -1 0 377.847 3.774 10 0 GHAERM CC(C)(c1nnc([N-]S(=O)(=O)/C=C\c2ccc(F)cc2)o1)c1ccccc1 ZINC000588600615 838678991 /nfs/dbraw/zinc/67/89/91/838678991.db2.gz SOCCCOVIKJADFQ-SEYXRHQNSA-N -1 0 387.436 3.947 10 0 GHAERM Cc1ccc([N-]S(C)(=O)=O)c(C(=O)N2CC[C@H](C)C3(CCCCC3)C2)c1 ZINC000408241525 843540222 /nfs/dbraw/zinc/54/02/22/843540222.db2.gz JTVSHAIHCYCZIL-INIZCTEOSA-N -1 0 378.538 3.799 10 0 GHAERM Cc1cccc(Cl)c1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@@H]1C(F)(F)F ZINC000153521927 853064790 /nfs/dbraw/zinc/06/47/90/853064790.db2.gz MTMGFETVQYTAIH-QWRGUYRKSA-N -1 0 383.819 3.822 10 0 GHAERM O=c1nc(CN2CCO[C@@H]3CCCC[C@H]32)[n-]c2cc(-c3ccc(F)cc3)sc21 ZINC000334017403 853319300 /nfs/dbraw/zinc/31/93/00/853319300.db2.gz BSLLLLIQGOOJRB-IAGOWNOFSA-N -1 0 399.491 3.934 10 0 GHAERM O=C([O-])[C@H]1C[C@H](c2ccccc2)CN(C(=O)Cc2coc(-c3cccs3)n2)C1 ZINC000180319645 883075210 /nfs/dbraw/zinc/07/52/10/883075210.db2.gz WWZCNFRNEXHWJT-HOTGVXAUSA-N -1 0 396.468 3.663 10 0 GHAERM CC(C)C[C@@H](NC(=O)c1scc(Br)c1Br)C(=O)[O-] ZINC000705407895 954933642 /nfs/dbraw/zinc/93/36/42/954933642.db2.gz CXYRAMBKXHJKES-SSDOTTSWSA-N -1 0 399.104 3.502 10 0 GHAERM COc1cc(Br)c(CN(CC(=O)[O-])Cc2ccccc2)cc1OC ZINC000692441646 976477990 /nfs/dbraw/zinc/47/79/90/976477990.db2.gz TVCKJYZMTUTBAK-UHFFFAOYSA-N -1 0 394.265 3.553 10 0 GHAERM CC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)[C@H](O)CC(=O)[O-] ZINC000032098747 212159431 /nfs/dbraw/zinc/15/94/31/212159431.db2.gz LKPXYFSLJGUMDX-RTBURBONSA-N -1 0 385.460 3.625 10 0 GHAERM O=C([O-])c1cccc(N2C(=O)CN(c3ccc(Cc4ccccc4)cc3)C2=O)c1 ZINC000090659616 212152510 /nfs/dbraw/zinc/15/25/10/212152510.db2.gz GCTMHRFEWOPDFU-UHFFFAOYSA-N -1 0 386.407 3.949 10 0 GHAERM CCCc1cc(OCC(=O)[O-])nc(Nc2ccc(Br)c(C)c2)n1 ZINC000073704508 222270817 /nfs/dbraw/zinc/27/08/17/222270817.db2.gz PLZPUJNJZIYGSE-UHFFFAOYSA-N -1 0 380.242 3.707 10 0 GHAERM O=C([O-])c1ccn(-c2cc(-c3cccnc3)nc(-c3cccc(Cl)c3)n2)n1 ZINC000073681450 526398977 /nfs/dbraw/zinc/39/89/77/526398977.db2.gz WQBMVTCNILBAHJ-UHFFFAOYSA-N -1 0 377.791 3.743 10 0 GHAERM Cc1nc(Nc2ccc(OCc3ccccc3)cc2)nc(OCC(=O)[O-])c1C ZINC000073699945 527004476 /nfs/dbraw/zinc/00/44/76/527004476.db2.gz UXEUJPHIWMPZEX-UHFFFAOYSA-N -1 0 379.416 3.879 10 0 GHAERM CC(C)(C)OC(=O)Cn1cc(-c2ccccc2C(F)(F)F)cc(C(=O)[O-])c1=O ZINC000725261791 570312629 /nfs/dbraw/zinc/31/26/29/570312629.db2.gz IEBJXDOAASOAEK-UHFFFAOYSA-N -1 0 397.349 3.574 10 0 GHAERM