smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(C=Cc2cnn(Cc3ccccc3)c2)[n-]c(=O)c1CCC(=O)[O-] ZINC000193404780 509900183 /nfs/dbraw/zinc/90/01/83/509900183.db2.gz GUXJXTXQLPNHNN-VQHVLOKHSA-N -2 3 364.405 2.511 10 0 FFAEHL O=C([O-])COc1nc([N-]c2c(F)c(F)cc(F)c2F)nc2c1CCC2 ZINC000073702178 205033391 /nfs/dbraw/zinc/03/33/91/205033391.db2.gz PMWFHBXOMWKFPA-UHFFFAOYSA-N -2 3 357.263 2.729 10 0 FFAEHL CC(C)(C)[N-]S(=O)(=O)c1ccc(-c2nc(C3CC3)cc(=O)[n-]2)s1 ZINC000115371076 508388326 /nfs/dbraw/zinc/38/83/26/508388326.db2.gz JFSLBVKVULXXBH-UHFFFAOYSA-N -2 3 353.469 2.865 10 0 FFAEHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-][C@H]2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000192617221 729453947 /nfs/dbraw/zinc/45/39/47/729453947.db2.gz OGZXBQUWDHVMES-ZJUUUORDSA-N -2 3 369.336 2.923 10 0 FFAEHL C[C@H](CCc1ccccc1)[N-]S(=O)(=O)c1ccc(CC(=O)[O-])s1 ZINC000013306339 249318601 /nfs/dbraw/zinc/31/86/01/249318601.db2.gz RCTVGOPBUXBOPU-GFCCVEGCSA-N -2 3 353.465 2.675 10 0 FFAEHL O=C([O-])[C@H]1CCC[C@@H]([N-]S(=O)(=O)c2c(Cl)cccc2Cl)C1 ZINC000070556027 507613457 /nfs/dbraw/zinc/61/34/57/507613457.db2.gz BTFSNNNXXFWICT-DTWKUNHWSA-N -2 3 352.239 2.915 10 0 FFAEHL O=C([O-])[C@@H]1CCC[C@H]([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)C1 ZINC000070555974 728203731 /nfs/dbraw/zinc/20/37/31/728203731.db2.gz PKBFCXKHVOACOX-SCZZXKLOSA-N -2 3 352.239 2.915 10 0 FFAEHL Cc1nc(C=Cc2ccc3c(c2)sc(=O)n3C)[n-]c(=O)c1CCC(=O)[O-] ZINC000443449008 513973595 /nfs/dbraw/zinc/97/35/95/513973595.db2.gz BYQGTEGSYXJWPX-DAXSKMNVSA-N -2 3 371.418 2.592 10 0 FFAEHL O=C([O-])[C@H]1CCC[C@H]([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)C1 ZINC000070555972 728203763 /nfs/dbraw/zinc/20/37/63/728203763.db2.gz PKBFCXKHVOACOX-WPRPVWTQSA-N -2 3 352.239 2.915 10 0 FFAEHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(OC)c1OC ZINC000103639059 508320105 /nfs/dbraw/zinc/32/01/05/508320105.db2.gz VGBANTJAMYEZND-ZFWWWQNUSA-N -2 3 374.397 2.544 10 0 FFAEHL CC[C@](C)([N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br)C1CC1 ZINC000691633725 976378475 /nfs/dbraw/zinc/37/84/75/976378475.db2.gz GIDQMNRATKLIPJ-LBPRGKRZSA-N -2 3 366.233 2.597 10 0 FFAEHL Cc1cc(=O)[n-]c(-c2ccc([N-]S(=O)(=O)c3cc(F)ccc3C)cc2)n1 ZINC000102841783 250125172 /nfs/dbraw/zinc/12/51/72/250125172.db2.gz QDTSZBGCTUGRAB-UHFFFAOYSA-N -2 3 373.409 2.994 10 0 FFAEHL Cc1nc(C=Cc2ccc(OCC(F)F)cc2)[n-]c(=O)c1CCC(=O)[O-] ZINC000195503297 509195165 /nfs/dbraw/zinc/19/51/65/509195165.db2.gz ABJDHPOQHUZVFL-XBXARRHUSA-N -2 3 364.348 2.910 10 0 FFAEHL Cc1nc(C=Cc2c[nH]nc2-c2ccccc2F)[n-]c(=O)c1CCC(=O)[O-] ZINC000195503766 509198419 /nfs/dbraw/zinc/19/84/19/509198419.db2.gz ULPLICFRKHNMCS-SOFGYWHQSA-N -2 3 368.368 2.795 10 0 FFAEHL O=C([O-])c1nn(-c2cc(Br)ccc2Br)cc1[O-] ZINC000042581632 208294495 /nfs/dbraw/zinc/29/44/95/208294495.db2.gz VTBNSIKIXBTNMC-UHFFFAOYSA-N -2 3 361.977 2.801 10 0 FFAEHL COc1ccc(C([O-])=CC(=O)c2ccc(OC)c(OC)c2[O-])cc1OC ZINC000137208571 508744142 /nfs/dbraw/zinc/74/41/42/508744142.db2.gz XWKCJXCTNMEWGO-UHFFFAOYSA-N -2 3 360.362 2.882 10 0 FFAEHL Cc1ccc(-c2n[nH]cc2C=Cc2nc(C)c(CCC(=O)[O-])c(=O)[n-]2)cc1 ZINC000195503454 509198227 /nfs/dbraw/zinc/19/82/27/509198227.db2.gz XBFLUPONBUWFGE-VQHVLOKHSA-N -2 3 364.405 2.964 10 0 FFAEHL O=C([O-])[C@H]1CCC[C@@H]([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000070555931 507614497 /nfs/dbraw/zinc/61/44/97/507614497.db2.gz ZDZWGESUJUHSSR-GZMMTYOYSA-N -2 3 352.239 2.915 10 0 FFAEHL CC[C@@](C)([N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br)C1CC1 ZINC000691633721 976378840 /nfs/dbraw/zinc/37/88/40/976378840.db2.gz GIDQMNRATKLIPJ-GFCCVEGCSA-N -2 3 366.233 2.597 10 0 FFAEHL Cc1cc(=O)n(-c2cccc(NC(=O)c3c[n-]c4ccccc4c3=O)c2)[n-]1 ZINC000113739532 508281376 /nfs/dbraw/zinc/28/13/76/508281376.db2.gz HMWLNUFPWAAMOF-UHFFFAOYSA-N -2 3 360.373 2.893 10 0 FFAEHL Cc1cc(=O)n(-c2cccc(NC(=O)c3cnc4ccccc4c3[O-])c2)[n-]1 ZINC000113739532 508281379 /nfs/dbraw/zinc/28/13/79/508281379.db2.gz HMWLNUFPWAAMOF-UHFFFAOYSA-N -2 3 360.373 2.893 10 0 FFAEHL O=C([O-])[C@H]1CCC[C@H]([N-]S(=O)(=O)c2cccc(Cl)c2Cl)C1 ZINC000070556020 507613479 /nfs/dbraw/zinc/61/34/79/507613479.db2.gz NYJSJNFSUVGILB-IUCAKERBSA-N -2 3 352.239 2.915 10 0 FFAEHL Cc1cc(=O)[n-]c(-c2cccc([N-]S(=O)(=O)c3ccc(F)cc3C)c2)n1 ZINC000055601402 506795337 /nfs/dbraw/zinc/79/53/37/506795337.db2.gz ZZBZORNUWZBBIW-UHFFFAOYSA-N -2 3 373.409 2.994 10 0 FFAEHL Cc1nc(C=Cc2cn(C)nc2-c2cccs2)[n-]c(=O)c1CCC(=O)[O-] ZINC000195503703 509197521 /nfs/dbraw/zinc/19/75/21/509197521.db2.gz SUMKTMGJLSPAHD-FNORWQNLSA-N -2 3 370.434 2.728 10 0 FFAEHL Cc1nc(C=Cc2cncc(Br)c2)[n-]c(=O)c1CCC(=O)[O-] ZINC000443451672 513973632 /nfs/dbraw/zinc/97/36/32/513973632.db2.gz GYNPLIKYOKWVMC-RQOWECAXSA-N -2 3 364.199 2.836 10 0 FFAEHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-][C@@H]2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000192617203 729453937 /nfs/dbraw/zinc/45/39/37/729453937.db2.gz OGZXBQUWDHVMES-NXEZZACHSA-N -2 3 369.336 2.923 10 0 FFAEHL CCC(C)(C)CC[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br ZINC000686205982 976103064 /nfs/dbraw/zinc/10/30/64/976103064.db2.gz WCCRSSCXQIIQJM-UHFFFAOYSA-N -2 3 368.249 2.845 10 0 FFAEHL O=C([O-])[C@H](NC(=O)c1cc([O-])cc(Br)c1)c1cccs1 ZINC000700749662 976968622 /nfs/dbraw/zinc/96/86/22/976968622.db2.gz SUEPCORFBPCLFA-LLVKDONJSA-N -2 3 356.197 2.772 10 0 FFAEHL O=C([O-])c1cc(S(=O)(=O)[N-]C2CCC=CCC2)c(Br)o1 ZINC000718076928 977942624 /nfs/dbraw/zinc/94/26/24/977942624.db2.gz HXJNLTARAFGETE-UHFFFAOYSA-N -2 3 364.217 2.517 10 0 FFAEHL O=C([N-]c1nnc(C(F)F)s1)c1nn(-c2ccccc2F)cc1[O-] ZINC000104148747 508328963 /nfs/dbraw/zinc/32/89/63/508328963.db2.gz CPKICXBJJVIMFX-UHFFFAOYSA-N -2 3 355.301 2.758 10 0 FFAEHL [NH3+][C@@H](Cc1cc(CP(=O)([O-])[O-])cc(-c2ccccc2)c1Cl)C(=O)[O-] ZINC000263618115 223076471 /nfs/dbraw/zinc/07/64/71/223076471.db2.gz RHRCPGWDNSUHMP-AWEZNQCLSA-N -2 3 369.741 2.639 10 0 FFAEHL Cc1nc(C=Cc2nccn2-c2ccccc2)[n-]c(=O)c1CCC(=O)[O-] ZINC000443442913 513970325 /nfs/dbraw/zinc/97/03/25/513970325.db2.gz MPAVSSKMVKKRNE-HJWRWDBZSA-N -2 3 350.378 2.864 10 0 FFAEHL Cc1ccc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc1-c1ccccc1 ZINC000013673764 220083445 /nfs/dbraw/zinc/08/34/45/220083445.db2.gz QWXNVUCKUVJZPH-UHFFFAOYSA-N -4 3 357.239 2.713 10 0 FFAEHL O=C([O-])[C@@H]1CCC[C@@H]([N-]S(=O)(=O)c2c(Cl)cccc2Cl)C1 ZINC000070556029 507614238 /nfs/dbraw/zinc/61/42/38/507614238.db2.gz BTFSNNNXXFWICT-RKDXNWHRSA-N -2 3 352.239 2.915 10 0 FFAEHL Cc1nc(C=Cc2ccc3c(c2)CC(C)(C)O3)[n-]c(=O)c1CCC(=O)[O-] ZINC000195503350 509197097 /nfs/dbraw/zinc/19/70/97/509197097.db2.gz KYUFDRNXXUBFTL-VMPITWQZSA-N -2 3 354.406 2.979 10 0 FFAEHL Cc1nc(C=Cc2ccc([N+](=O)[O-])c(Cl)c2)[n-]c(=O)c1CCC(=O)[O-] ZINC000195503727 729540457 /nfs/dbraw/zinc/54/04/57/729540457.db2.gz VZXRXAUZDDMDBO-ZZXKWVIFSA-N -2 3 363.757 2.828 10 0 FFAEHL O=C([O-])Cc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)C2CC2)s1 ZINC000013455509 249320151 /nfs/dbraw/zinc/32/01/51/249320151.db2.gz OXJQFVVXSCMUQE-MRXNPFEDSA-N -2 3 351.449 2.805 10 0 FFAEHL Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3nc(C)cc(=O)[n-]3)c2)s1 ZINC000108381989 507891751 /nfs/dbraw/zinc/89/17/51/507891751.db2.gz KHQDDBRJLWOEGR-UHFFFAOYSA-N -2 3 361.448 2.916 10 0 FFAEHL O=C([O-])c1cc(S(=O)(=O)[N-]CCCCC2CC2)c(Br)o1 ZINC000716315023 977829842 /nfs/dbraw/zinc/82/98/42/977829842.db2.gz IXZYDHKWEKFFKX-UHFFFAOYSA-N -2 3 366.233 2.599 10 0 FFAEHL C[C@H](CC1CCC1)[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br ZINC000710235285 977496394 /nfs/dbraw/zinc/49/63/94/977496394.db2.gz GINSOMCZXALMMF-SSDOTTSWSA-N -2 3 366.233 2.597 10 0 FFAEHL Cc1nc(C=Cc2c[nH]c(-c3ccccc3)n2)[n-]c(=O)c1CCC(=O)[O-] ZINC000193403205 509900389 /nfs/dbraw/zinc/90/03/89/509900389.db2.gz YBAWDILIHWLBFV-VQHVLOKHSA-N -2 3 350.378 2.656 10 0 FFAEHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-][C@H]2CCC[C@H](C(F)(F)F)C2)c1 ZINC000192617186 729454062 /nfs/dbraw/zinc/45/40/62/729454062.db2.gz OGZXBQUWDHVMES-UWVGGRQHSA-N -2 3 369.336 2.923 10 0 FFAEHL C[C@@H](CC1CCC1)[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br ZINC000710235286 977496384 /nfs/dbraw/zinc/49/63/84/977496384.db2.gz GINSOMCZXALMMF-ZETCQYMHSA-N -2 3 366.233 2.597 10 0 FFAEHL CCCCCCc1ccc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc1 ZINC000013532366 220071626 /nfs/dbraw/zinc/07/16/26/220071626.db2.gz VZUARTNOEPMXJJ-UHFFFAOYSA-N -4 3 351.276 2.860 10 0 FFAEHL O=C([O-])[C@@H]1CCC[C@@H]([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 ZINC000070555961 507613820 /nfs/dbraw/zinc/61/38/20/507613820.db2.gz BXFBQRDZUBTQFH-RKDXNWHRSA-N -2 3 352.239 2.915 10 0 FFAEHL COc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)c(OC)c(OC)c1OC ZINC000002561260 560187922 /nfs/dbraw/zinc/18/79/22/560187922.db2.gz ZYVBPTWKKGRSOZ-UHFFFAOYSA-N -2 3 374.345 2.906 10 0 biogenic,in-vitro FFAEHL COc1cc(-c2oc3c(OC)c([O-])cc([O-])c3c(=O)c2OC)ccc1O ZINC000005999146 560204301 /nfs/dbraw/zinc/20/43/01/560204301.db2.gz XZGZRRSEIISPEP-UHFFFAOYSA-N -2 3 360.318 2.603 10 0 biogenic,in-vitro FFAEHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(OC)c1OC ZINC000103639064 508320186 /nfs/dbraw/zinc/32/01/86/508320186.db2.gz VGBANTJAMYEZND-DZGCQCFKSA-N -2 3 374.397 2.544 10 0 FFAEHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(OC)c1OC ZINC000103639070 263443319 /nfs/dbraw/zinc/44/33/19/263443319.db2.gz VGBANTJAMYEZND-HIFRSBDPSA-N -2 3 374.397 2.544 10 0 FFAEHL Cc1ccc(F)c(S(=O)(=O)[N-]c2ccc(-c3nc(C)cc(=O)[n-]3)cc2)c1 ZINC000102841778 250124435 /nfs/dbraw/zinc/12/44/35/250124435.db2.gz QFAUOWFIMYAIDI-UHFFFAOYSA-N -2 3 373.409 2.994 10 0 FFAEHL O=C([O-])[C@H]1CCC[C@H]([N-]S(=O)(=O)c2c(Cl)cccc2Cl)C1 ZINC000070556028 507613755 /nfs/dbraw/zinc/61/37/55/507613755.db2.gz BTFSNNNXXFWICT-IUCAKERBSA-N -2 3 352.239 2.915 10 0 FFAEHL O=C([O-])[C@@H]1CCC[C@H]([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 ZINC000070555962 507613858 /nfs/dbraw/zinc/61/38/58/507613858.db2.gz BXFBQRDZUBTQFH-BDAKNGLRSA-N -2 3 352.239 2.915 10 0 FFAEHL O=C([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCC[C@H](C(F)(F)F)C2)cc1F ZINC000184897670 510571529 /nfs/dbraw/zinc/57/15/29/510571529.db2.gz HSPCCJDOKKQWCY-DTWKUNHWSA-N -2 3 369.336 2.923 10 0 FFAEHL O=C([O-])[C@H]1CCC[C@H]([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000070555932 507614078 /nfs/dbraw/zinc/61/40/78/507614078.db2.gz ZDZWGESUJUHSSR-KWQFWETISA-N -2 3 352.239 2.915 10 0 FFAEHL Cc1nc(C=Cc2cnn(Cc3ccccc3)c2)[n-]c(=O)c1CCC(=O)[O-] ZINC000470246339 516182827 /nfs/dbraw/zinc/18/28/27/516182827.db2.gz GUXJXTXQLPNHNN-CLFYSBASSA-N -2 3 364.405 2.923 10 0 FFAEHL O=C([O-])[C@H]1CCC[C@@H]([N-]S(=O)(=O)c2cccc(Cl)c2Cl)C1 ZINC000070556019 507613516 /nfs/dbraw/zinc/61/35/16/507613516.db2.gz NYJSJNFSUVGILB-DTWKUNHWSA-N -2 3 352.239 2.915 10 0 FFAEHL O=C([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCC[C@@H](C(F)(F)F)C2)cc1F ZINC000184897708 510572074 /nfs/dbraw/zinc/57/20/74/510572074.db2.gz HSPCCJDOKKQWCY-RKDXNWHRSA-N -2 3 369.336 2.923 10 0 FFAEHL CO[N-]C(=O)N1c2ccccc2C[C@@H](N(C)C(=O)[O-])[C@H]1Cc1ccccc1 ZINC000095079977 132206299 /nfs/dbraw/zinc/20/62/99/132206299.db2.gz PVMOGHVQHJSXFK-QZTJIDSGSA-N -2 3 369.421 2.910 10 0 FFAEHL Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)/C=C\C(=O)[O-])cc1 ZINC000033566604 506360250 /nfs/dbraw/zinc/36/02/50/506360250.db2.gz VGWDHAABGJWMFS-KHPPLWFESA-N -2 3 374.418 2.684 10 0 FFAEHL O=C([O-])[C@@H]1CCC[C@@H]([N-]S(=O)(=O)c2cccc(Cl)c2Cl)C1 ZINC000070556021 507614396 /nfs/dbraw/zinc/61/43/96/507614396.db2.gz NYJSJNFSUVGILB-RKDXNWHRSA-N -2 3 352.239 2.915 10 0 FFAEHL O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1[O-])c1ccc([O-])cc1 ZINC000106458895 508401183 /nfs/dbraw/zinc/40/11/83/508401183.db2.gz UEBBISJEUZGILW-UHFFFAOYSA-N -2 3 369.204 2.564 10 0 FFAEHL Cc1nc(C=Cc2cccc(OC(F)F)c2)[n-]c(=O)c1CCC(=O)[O-] ZINC000195503290 509194947 /nfs/dbraw/zinc/19/49/47/509194947.db2.gz FDEBUUUATCXJLO-FNORWQNLSA-N -2 3 350.321 2.867 10 0 FFAEHL Cc1c(C(=O)[O-])c(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc([O-])cc1C3 ZINC000004654695 560198913 /nfs/dbraw/zinc/19/89/13/560198913.db2.gz BJSNGVYBQJIGRT-UHFFFAOYSA-N -2 3 366.325 2.804 10 0 in-vitro FFAEHL O=C([O-])c1nn(-c2ccc(Br)cc2Br)cc1[O-] ZINC000049185662 205170333 /nfs/dbraw/zinc/17/03/33/205170333.db2.gz UOECQANGPOYZDE-UHFFFAOYSA-N -2 3 361.977 2.801 10 0 FFAEHL CC(C)c1cccc(C(C)C)c1NC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000013673770 506950046 /nfs/dbraw/zinc/95/00/46/506950046.db2.gz KFZIZMGWCGBBGR-UHFFFAOYSA-N -4 3 351.276 2.984 10 0 FFAEHL O=C([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCC[C@H](C(F)(F)F)C2)cc1F ZINC000184897689 510571948 /nfs/dbraw/zinc/57/19/48/510571948.db2.gz HSPCCJDOKKQWCY-IUCAKERBSA-N -2 3 369.336 2.923 10 0 FFAEHL O=C([O-])[C@@H]1CCC[C@H]([N-]S(=O)(=O)c2c(Cl)cccc2Cl)C1 ZINC000070556030 507614435 /nfs/dbraw/zinc/61/44/35/507614435.db2.gz BTFSNNNXXFWICT-BDAKNGLRSA-N -2 3 352.239 2.915 10 0 FFAEHL CC1(C)Oc2c(c([O-])cc3occ(-c4ccc([O-])cc4)c(=O)c32)C[C@H]1O ZINC000261492826 509991269 /nfs/dbraw/zinc/99/12/69/509991269.db2.gz HFVFEMFAVPWVDX-MRXNPFEDSA-N -2 3 354.358 2.946 10 0 FFAEHL O=C([O-])[C@@H]1CCC[C@H]([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000070555934 507614179 /nfs/dbraw/zinc/61/41/79/507614179.db2.gz ZDZWGESUJUHSSR-KCJUWKMLSA-N -2 3 352.239 2.915 10 0 FFAEHL Cc1nc(C=Cc2ccn(-c3ccccc3)n2)[n-]c(=O)c1CCC(=O)[O-] ZINC000470242622 516182425 /nfs/dbraw/zinc/18/24/25/516182425.db2.gz RXPIPURLZUGTAL-CLFYSBASSA-N -2 3 350.378 2.864 10 0 FFAEHL COc1cccc([C@H](c2c([O-])[nH]c(=S)[n-]c2=O)N2CCCC2)c1OC ZINC000020156096 263379124 /nfs/dbraw/zinc/37/91/24/263379124.db2.gz VVCJJBGOEUXDJR-CYBMUJFWSA-N -2 3 363.439 2.753 10 0 FFAEHL O=C([O-])[C@@H]1CCC[C@H]([N-]S(=O)(=O)c2cccc(Cl)c2Cl)C1 ZINC000070556022 507614671 /nfs/dbraw/zinc/61/46/71/507614671.db2.gz NYJSJNFSUVGILB-BDAKNGLRSA-N -2 3 352.239 2.915 10 0 FFAEHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-][C@@H]2CCC[C@H](C(F)(F)F)C2)c1 ZINC000192617172 729453970 /nfs/dbraw/zinc/45/39/70/729453970.db2.gz OGZXBQUWDHVMES-VHSXEESVSA-N -2 3 369.336 2.923 10 0 FFAEHL O=C([O-])c1ccc(-c2cc([O-])c(=O)[nH]c2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000146779776 508853821 /nfs/dbraw/zinc/85/38/21/508853821.db2.gz IJVGOULWGBGKHP-UHFFFAOYSA-N -3 3 351.314 2.811 10 0 FFAEHL CCC(C)(C)[C@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br ZINC000695126308 976782133 /nfs/dbraw/zinc/78/21/33/976782133.db2.gz QKHGGDHZHLFXFN-ZETCQYMHSA-N -2 3 368.249 2.843 10 0 FFAEHL Cc1cc(C(=O)Nc2ccc3c([O-])cc(S(=O)(=O)[O-])cc3c2)ccc1N ZINC000005419635 207099352 /nfs/dbraw/zinc/09/93/52/207099352.db2.gz HSSHAQANFGBAQC-UHFFFAOYSA-N -2 3 372.402 2.935 10 0 FFAEHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(OC)c1OC ZINC000103639073 209255501 /nfs/dbraw/zinc/25/55/01/209255501.db2.gz VGBANTJAMYEZND-UKRRQHHQSA-N -2 3 374.397 2.544 10 0 FFAEHL O=C([O-])[C@H]1CCC[C@@H]([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)C1 ZINC000070555971 728203771 /nfs/dbraw/zinc/20/37/71/728203771.db2.gz PKBFCXKHVOACOX-WCBMZHEXSA-N -2 3 352.239 2.915 10 0 FFAEHL Cc1nc(C=Cc2ccc(Cl)c([N+](=O)[O-])c2)[n-]c(=O)c1CCC(=O)[O-] ZINC000193404266 729477533 /nfs/dbraw/zinc/47/75/33/729477533.db2.gz SWLSTKRRELAPOZ-ZZXKWVIFSA-N -2 3 363.757 2.828 10 0 FFAEHL Cc1cc(=O)[n-]c(-c2ccc([N-]S(=O)(=O)c3ccc(F)c(C)c3)cc2)n1 ZINC000105591393 250217680 /nfs/dbraw/zinc/21/76/80/250217680.db2.gz OYGYPGXDXPTBQZ-UHFFFAOYSA-N -2 3 373.409 2.994 10 0 FFAEHL CCNC(=O)[C@H]1c2ccccc2CN1C(=O)c1cc(Cl)c([O-])cc1[O-] ZINC000036520242 208164575 /nfs/dbraw/zinc/16/45/75/208164575.db2.gz QITRQXXSCAOQLZ-MRXNPFEDSA-N -2 3 360.797 2.584 10 0 in-vitro FFAEHL CCc1c(C)sc([N-]C(=O)c2ccc(S(C)(=O)=O)o2)c1C(=O)[O-] ZINC000263479560 510719175 /nfs/dbraw/zinc/71/91/75/510719175.db2.gz UGTNVHJEBXXOME-UHFFFAOYSA-N -2 3 357.409 2.566 10 0 FFAEHL Cc1nc(C=Cc2ccc(OC(F)F)cc2)[n-]c(=O)c1CCC(=O)[O-] ZINC000193404189 509900965 /nfs/dbraw/zinc/90/09/65/509900965.db2.gz YVAJCQYXAKKLDP-XBXARRHUSA-N -2 3 350.321 2.867 10 0 FFAEHL O=C([O-])[C@@H](NC(=O)c1cc([O-])cc(Br)c1)c1cccs1 ZINC000700749663 976968344 /nfs/dbraw/zinc/96/83/44/976968344.db2.gz SUEPCORFBPCLFA-NSHDSACASA-N -2 3 356.197 2.772 10 0 FFAEHL COc1cccc([C@@H](c2c([O-])[nH]c(=S)[n-]c2=O)N2CCCC2)c1OC ZINC000020156098 211269494 /nfs/dbraw/zinc/26/94/94/211269494.db2.gz VVCJJBGOEUXDJR-ZDUSSCGKSA-N -2 3 363.439 2.753 10 0 FFAEHL Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nc(C)cc(=O)[n-]3)cc2)c(F)c1 ZINC000105387807 250212086 /nfs/dbraw/zinc/21/20/86/250212086.db2.gz WVZWWNIGRQOIIV-UHFFFAOYSA-N -2 3 373.409 2.994 10 0 FFAEHL O=C([O-])[C@@H]1CCC[C@@H]([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000070555933 507614442 /nfs/dbraw/zinc/61/44/42/507614442.db2.gz ZDZWGESUJUHSSR-LDYMZIIASA-N -2 3 352.239 2.915 10 0 FFAEHL CC1(C)Oc2c(c([O-])cc3occ(-c4ccc([O-])cc4)c(=O)c32)C[C@@H]1O ZINC000261492825 527815581 /nfs/dbraw/zinc/81/55/81/527815581.db2.gz HFVFEMFAVPWVDX-INIZCTEOSA-N -2 3 354.358 2.946 10 0 FFAEHL C[C@@H](CCc1ccccc1)[N-]S(=O)(=O)c1ccc(CC(=O)[O-])s1 ZINC000013306335 249318897 /nfs/dbraw/zinc/31/88/97/249318897.db2.gz RCTVGOPBUXBOPU-LBPRGKRZSA-N -2 3 353.465 2.675 10 0 FFAEHL O=C([O-])[C@H]1CCC[C@@H]([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 ZINC000070555959 507614450 /nfs/dbraw/zinc/61/44/50/507614450.db2.gz BXFBQRDZUBTQFH-DTWKUNHWSA-N -2 3 352.239 2.915 10 0 FFAEHL O=C(Nc1cc(Cl)ccc1[O-])[C@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000109091587 507938322 /nfs/dbraw/zinc/93/83/22/507938322.db2.gz MKUNWTZSIVQEMH-CQSZACIVSA-N -2 3 360.797 2.995 10 0 FFAEHL Cc1nc(C=Cc2cnn(-c3ccccc3)c2)[n-]c(=O)c1CCC(=O)[O-] ZINC000470238581 516181145 /nfs/dbraw/zinc/18/11/45/516181145.db2.gz GJQQZFVMBQVMKD-CLFYSBASSA-N -2 3 350.378 2.864 10 0 FFAEHL O=C([O-])[C@@H]1CCC[C@@H]([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)C1 ZINC000070555973 728203738 /nfs/dbraw/zinc/20/37/38/728203738.db2.gz PKBFCXKHVOACOX-PSASIEDQSA-N -2 3 352.239 2.915 10 0 FFAEHL COc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)c(OC)c(O)c1OC ZINC000004716512 210178700 /nfs/dbraw/zinc/17/87/00/210178700.db2.gz IFWCMOJROJGCTG-UHFFFAOYSA-N -2 3 360.318 2.603 10 0 FFAEHL COc1ccc([O-])c(C(=O)Nc2ccc(-c3nc(C)cc(=O)[n-]3)cc2)c1 ZINC000102836635 250122637 /nfs/dbraw/zinc/12/26/37/250122637.db2.gz UEPNSAWHMDUURR-UHFFFAOYSA-N -2 3 351.362 2.712 10 0 FFAEHL Cc1cc(=O)[n-]c(-c2ccc([N-]S(=O)(=O)c3ccc(C)c(F)c3)cc2)n1 ZINC000102841771 250124240 /nfs/dbraw/zinc/12/42/40/250124240.db2.gz WGJQWUYHPYTRQY-UHFFFAOYSA-N -2 3 373.409 2.994 10 0 FFAEHL O=C([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCC[C@@H](C(F)(F)F)C2)cc1F ZINC000184897727 510571743 /nfs/dbraw/zinc/57/17/43/510571743.db2.gz HSPCCJDOKKQWCY-BDAKNGLRSA-N -2 3 369.336 2.923 10 0 FFAEHL CO[N-]C(=O)N1c2ccccc2C[C@H](N(C)C(=O)[O-])[C@H]1Cc1ccccc1 ZINC000095079978 132206526 /nfs/dbraw/zinc/20/65/26/132206526.db2.gz PVMOGHVQHJSXFK-ZWKOTPCHSA-N -2 3 369.421 2.910 10 0 FFAEHL COc1cc([O-])c2c(=O)c(OC)c(-c3cc(O)c(OC)cc3[O-])oc2c1 ZINC000006483503 560205885 /nfs/dbraw/zinc/20/58/85/560205885.db2.gz KGJTXYKKHKRNIM-UHFFFAOYSA-N -2 3 360.318 2.603 10 0 biogenic,in-vitro FFAEHL COc1cc(=O)c2c([O-])c(OC)c(-c3cc(O)c(OC)cc3[O-])oc-2c1 ZINC000006483503 560205887 /nfs/dbraw/zinc/20/58/87/560205887.db2.gz KGJTXYKKHKRNIM-UHFFFAOYSA-N -2 3 360.318 2.603 10 0 biogenic,in-vitro FFAEHL O=C([O-])[C@H]1CCC[C@H]([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 ZINC000070555960 507614718 /nfs/dbraw/zinc/61/47/18/507614718.db2.gz BXFBQRDZUBTQFH-IUCAKERBSA-N -2 3 352.239 2.915 10 0 FFAEHL O=C(Nc1cc(Cl)ccc1[O-])[C@@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000109091590 507938197 /nfs/dbraw/zinc/93/81/97/507938197.db2.gz MKUNWTZSIVQEMH-AWEZNQCLSA-N -2 3 360.797 2.995 10 0 FFAEHL COc1ccc(-c2oc3c(OC)c([O-])c(OC)c([O-])c3c(=O)c2OC)cc1 ZINC000014437227 220124571 /nfs/dbraw/zinc/12/45/71/220124571.db2.gz UZIFGCHUAVTVIL-UHFFFAOYSA-N -2 3 374.345 2.906 10 0 biogenic FFAEHL O=C([O-])Cc1ccc(S(=O)(=O)[N-][C@@H](c2ccccc2)C2CC2)s1 ZINC000013455512 249320088 /nfs/dbraw/zinc/32/00/88/249320088.db2.gz OXJQFVVXSCMUQE-INIZCTEOSA-N -2 3 351.449 2.805 10 0 FFAEHL CCC(C)(C)[C@@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br ZINC000695126306 976782711 /nfs/dbraw/zinc/78/27/11/976782711.db2.gz QKHGGDHZHLFXFN-SSDOTTSWSA-N -2 3 368.249 2.843 10 0 FFAEHL COc1ccc(C(=O)Nc2ccc(-c3nc(C)cc(=O)[n-]3)cc2)c([O-])c1 ZINC000102836654 250122663 /nfs/dbraw/zinc/12/26/63/250122663.db2.gz VJKBZMFCJXQWAR-UHFFFAOYSA-N -2 3 351.362 2.712 10 0 FFAEHL