smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2c(c(=O)[n-]1)CC[C@@H]1CN(C(=O)c3nccc4ccccc43)C[C@H]21 ZINC000012120042 539545223 /nfs/dbraw/zinc/54/52/23/539545223.db2.gz JSQGTDNBVLFUEQ-PBHICJAKSA-N -1 3 360.417 2.429 40 0 FEABHM COc1cc(CN2CCc3nc(C)[n-]c(=O)c3CC2)ccc1OC(F)F ZINC000019286430 539653225 /nfs/dbraw/zinc/65/32/25/539653225.db2.gz NANRUDGMPVSYJV-UHFFFAOYSA-N -1 3 365.380 2.289 40 0 FEABHM Cc1c(C(=O)N2CC[C@H](c3nc(-c4ccsc4)cc(=O)[n-]3)C2)cnn1C ZINC000019553172 539659811 /nfs/dbraw/zinc/65/98/11/539659811.db2.gz KMMFFSWVRWAOOG-LBPRGKRZSA-N -1 3 369.450 2.170 40 0 FEABHM O=C(C1CCOCC1)N1CCCC[C@@H]1c1ccnc([N-]c2cnccn2)n1 ZINC000072378048 541803374 /nfs/dbraw/zinc/80/33/74/541803374.db2.gz DZNAWSAQSLUJCG-MRXNPFEDSA-N -1 3 368.441 2.490 40 0 FEABHM [NH3+][C@@H](CCC(=O)[N-]C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002380039 204037016 /nfs/dbraw/zinc/03/70/16/204037016.db2.gz AOUQQKUEQYCBGY-KRWDZBQOSA-N -1 3 368.389 2.244 40 0 FEABHM O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000005649963 204219233 /nfs/dbraw/zinc/21/92/33/204219233.db2.gz OOFARBRHWMUVAB-NBMJBFSESA-N -1 3 354.450 2.290 40 0 FEABHM Cc1cc([N-]C(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)s2)no1 ZINC000006679615 206203608 /nfs/dbraw/zinc/20/36/08/206203608.db2.gz UEBBIUHAAJOLEU-UHFFFAOYSA-N -1 3 355.441 2.390 40 0 FEABHM Cn1c2cc(Cl)c(S(=O)(=O)[N-]Cc3ccccc3)cc2oc1=O ZINC000223341141 206438518 /nfs/dbraw/zinc/43/85/18/206438518.db2.gz LSGIEUQDOVMAKH-UHFFFAOYSA-N -1 3 352.799 2.263 40 0 FEABHM Cn1ccnc1CN1CCC[C@@H](c2cnc([N-]c3ncccn3)cn2)C1 ZINC000257223183 549719082 /nfs/dbraw/zinc/71/90/82/549719082.db2.gz DWHAEZMZXWSNNQ-CQSZACIVSA-N -1 3 350.430 2.123 40 0 FEABHM Cc1nc([C@@H]2CN(C(=O)c3cccc4ncccc43)CCO2)cc(=O)[n-]1 ZINC000257268235 549722978 /nfs/dbraw/zinc/72/29/78/549722978.db2.gz MKTTZYNENHERSQ-KRWDZBQOSA-N -1 3 350.378 2.253 40 0 FEABHM CO[C@@]1(COc2ccccc2C)CCN(C(=O)c2cc(=O)[n-]c(C)n2)C1 ZINC000585275595 570487867 /nfs/dbraw/zinc/48/78/67/570487867.db2.gz DRARCJCYQWIYGK-IBGZPJMESA-N -1 3 357.410 2.109 40 0 FEABHM O=C(c1cccc([O-])c1)N1Cc2ccnn2[C@@H](COc2cccnc2)C1 ZINC000575406397 570638100 /nfs/dbraw/zinc/63/81/00/570638100.db2.gz OJPWEOFDBUGRKT-MRXNPFEDSA-N -1 3 350.378 2.260 40 0 FEABHM CCN1CCN(c2nc(CSc3nc4ccccc4o3)cc(=O)[n-]2)CC1 ZINC000013639766 539589742 /nfs/dbraw/zinc/58/97/42/539589742.db2.gz CPQQQQIEMSYPFS-UHFFFAOYSA-N -1 3 371.466 2.345 40 0 FEABHM Cn1nccc1C(=O)N1CCC(c2nc(-c3ccsc3)cc(=O)[n-]2)CC1 ZINC000019289101 539654503 /nfs/dbraw/zinc/65/45/03/539654503.db2.gz VCWNXRJUFATGAF-UHFFFAOYSA-N -1 3 369.450 2.252 40 0 FEABHM O=C(Cc1ccccn1)N1CCC[C@@H]1c1nc(-c2cccnc2)cc(=O)[n-]1 ZINC000019401210 539655984 /nfs/dbraw/zinc/65/59/84/539655984.db2.gz NLJVDJDEVQUPCP-QGZVFWFLSA-N -1 3 361.405 2.133 40 0 FEABHM CCc1cc(=O)[n-]c([C@@H]2CCCN2C(=O)COc2ccccc2OC)n1 ZINC000019522536 539658514 /nfs/dbraw/zinc/65/85/14/539658514.db2.gz VNUOONYURUGPMM-AWEZNQCLSA-N -1 3 357.410 2.083 40 0 FEABHM CCCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccc(F)cc1F ZINC000071980379 541777958 /nfs/dbraw/zinc/77/79/58/541777958.db2.gz OZDIGMAPDNNVMW-HNNXBMFYSA-N -1 3 368.380 2.093 40 0 FEABHM CC[C@@H](C(=O)N1[C@@H](C(=O)[O-])COC12CCN(CC)CC2)c1ccccc1 ZINC000071980168 541777982 /nfs/dbraw/zinc/77/79/82/541777982.db2.gz ULUQYEAOMQILMU-IAGOWNOFSA-N -1 3 360.454 2.304 40 0 FEABHM CC[C@H](C(=O)N1[C@@H](C(=O)[O-])COC12CCN(CC)CC2)c1ccccc1 ZINC000071980167 541778096 /nfs/dbraw/zinc/77/80/96/541778096.db2.gz ULUQYEAOMQILMU-DLBZAZTESA-N -1 3 360.454 2.304 40 0 FEABHM C[C@H](NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1)c1ccc(F)cc1 ZINC000223022295 548715360 /nfs/dbraw/zinc/71/53/60/548715360.db2.gz NHQUKOULTWSEPL-NSHDSACASA-N -1 3 372.443 2.237 40 0 FEABHM O=C([O-])c1ccc(CN2CCOC[C@@H](Cc3ccc4nccn4n3)C2)cc1 ZINC000257294295 549724997 /nfs/dbraw/zinc/72/49/97/549724997.db2.gz QTLLPQVYYZLQMM-INIZCTEOSA-N -1 3 366.421 2.119 40 0 FEABHM O=C(c1cccc([O-])c1)N1CC2(C1)OCC[C@H]2CCOc1ccccn1 ZINC000306132339 553749628 /nfs/dbraw/zinc/74/96/28/553749628.db2.gz LFYVTSVSBQIVIO-MRXNPFEDSA-N -1 3 354.406 2.487 40 0 FEABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)NC1CCCCC1 ZINC000408608423 558688137 /nfs/dbraw/zinc/68/81/37/558688137.db2.gz PMZPOUXMXOEHMS-LLVKDONJSA-N -1 3 374.890 2.464 40 0 FEABHM O=C(c1cccc([O-])c1)N1CC2(C1)C[C@@H](Oc1ncccc1F)CCO2 ZINC000575406001 570637763 /nfs/dbraw/zinc/63/77/63/570637763.db2.gz WLTCOYHLYOMUIY-HNNXBMFYSA-N -1 3 358.369 2.379 40 0 FEABHM Cc1cccc(CN2CCc3nc(N4CCC(C)CC4)[n-]c(=O)c3C2)n1 ZINC000012117867 539544845 /nfs/dbraw/zinc/54/48/45/539544845.db2.gz QKPREOQPHYETJX-UHFFFAOYSA-N -1 3 353.470 2.268 40 0 FEABHM O=C(c1ccccn1)N1CCC(c2nc(-c3cccnc3)cc(=O)[n-]2)CC1 ZINC000019399925 539656049 /nfs/dbraw/zinc/65/60/49/539656049.db2.gz MXYJGLVDVOSSTD-UHFFFAOYSA-N -1 3 361.405 2.247 40 0 FEABHM O=c1[n-]c(N2CCCC2)nc2c1CCN(Cc1ccc3ncccc3c1)C2 ZINC000019347047 539656255 /nfs/dbraw/zinc/65/62/55/539656255.db2.gz APXOLEYHXSHMKW-UHFFFAOYSA-N -1 3 361.449 2.477 40 0 FEABHM C[C@H](Cn1cc(Cl)cn1)c1cc(=O)[n-]c(NC[C@H]2CCCOC2)n1 ZINC000019457470 539656947 /nfs/dbraw/zinc/65/69/47/539656947.db2.gz FOBNWFYHHYXPLZ-VXGBXAGGSA-N -1 3 351.838 2.262 40 0 FEABHM CCc1c(C)nc([C@@H]2CCCN2C(=O)c2ccc(C(C)C)[nH]c2=O)[n-]c1=O ZINC000019521596 539658013 /nfs/dbraw/zinc/65/80/13/539658013.db2.gz VXPATPXZRHCDHM-INIZCTEOSA-N -1 3 370.453 2.430 40 0 FEABHM COCc1cc(=O)[n-]c([C@@H]2CCCN(Cc3c(OC)cccc3OC)C2)n1 ZINC000019594299 539663380 /nfs/dbraw/zinc/66/33/80/539663380.db2.gz DQGUCSOZQDSADR-CQSZACIVSA-N -1 3 373.453 2.313 40 0 FEABHM CCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)C(=O)Nc2ccccc2OC)N1 ZINC000020059981 539672654 /nfs/dbraw/zinc/67/26/54/539672654.db2.gz DAAWLMYWKNEFMT-HNNXBMFYSA-N -1 3 373.331 2.273 40 0 FEABHM CCCc1c(=O)[n-]c(N2CCN(c3ccc(F)cc3)CC2)nc1COC ZINC000022448488 539695099 /nfs/dbraw/zinc/69/50/99/539695099.db2.gz WMVQPUBJPABSMZ-UHFFFAOYSA-N -1 3 360.433 2.335 40 0 FEABHM COC(=O)[C@]1(Cc2ccc(O)cc2)OC(=O)C([O-])=C1c1ccc(O)cc1 ZINC000031158121 539899915 /nfs/dbraw/zinc/89/99/15/539899915.db2.gz AEKPZNDJHWFONI-LJQANCHMSA-N -1 3 356.330 2.078 40 0 biogenic,in-vitro FEABHM Cc1ncc(CN2CCC[C@@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)cn1 ZINC000072392999 541803990 /nfs/dbraw/zinc/80/39/90/541803990.db2.gz RRROELQNVKONKV-QGZVFWFLSA-N -1 3 362.437 2.310 40 0 FEABHM O=C(C1=NO[C@H]2C(=O)N(c3ccc(Cl)cc3)C([O-])=C12)c1ccccc1 ZINC000003849208 204111450 /nfs/dbraw/zinc/11/14/50/204111450.db2.gz RDYMIHWYFYTXOE-XJKSGUPXSA-N -1 3 354.749 2.467 40 0 FEABHM COc1ccc2c(c1)[n-]cc(C(=O)NCc1ccc3c(c1)OCO3)c2=O ZINC000035288698 204220851 /nfs/dbraw/zinc/22/08/51/204220851.db2.gz QKJHCCBCMFMVED-UHFFFAOYSA-N -1 3 352.346 2.195 40 0 FEABHM CC(C)(S[C@H]1CC(=O)N(c2cccc3ccccc32)C1=O)[C@H](N)C(=O)[O-] ZINC000005027208 206188013 /nfs/dbraw/zinc/18/80/13/206188013.db2.gz NSWWTVWUNAQUQG-GOEBONIOSA-N -1 3 372.446 2.395 40 0 FEABHM CC(C)n1cnc(S(=O)(=O)[N-][C@@H]2CCN(c3ncccc3Cl)C2)c1 ZINC000154067563 326750496 /nfs/dbraw/zinc/75/04/96/326750496.db2.gz CECPDOKMXDRBSD-GFCCVEGCSA-N -1 3 369.878 2.070 40 0 FEABHM Cc1nc([C@H]2CN(C(=O)c3cnc4ccccc4c3)CCO2)cc(=O)[n-]1 ZINC000257271671 549722814 /nfs/dbraw/zinc/72/28/14/549722814.db2.gz MZHFZTQCAGQTKO-QGZVFWFLSA-N -1 3 350.378 2.253 40 0 FEABHM CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1 ZINC000408600319 558687980 /nfs/dbraw/zinc/68/79/80/558687980.db2.gz AECGCUOXUSBZLD-SNVBAGLBSA-N -1 3 370.377 2.279 40 0 FEABHM CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1 ZINC000408602789 558688085 /nfs/dbraw/zinc/68/80/85/558688085.db2.gz IXUVMPYTQAVJEM-GFCCVEGCSA-N -1 3 364.423 2.009 40 0 FEABHM CO[C@@]1(COc2cccc(C)c2)CCN(C(=O)c2cc(C)nc(=O)[n-]2)C1 ZINC000585277376 570489197 /nfs/dbraw/zinc/48/91/97/570489197.db2.gz SZNXCNQNFSJKPC-IBGZPJMESA-N -1 3 357.410 2.109 40 0 FEABHM Cc1nc(CN2CCc3c(=O)[n-]c(-c4cccnc4)nc3C2)c2ccccn12 ZINC000019240720 539653208 /nfs/dbraw/zinc/65/32/08/539653208.db2.gz MLXHGTDCANPYBR-UHFFFAOYSA-N -1 3 372.432 2.346 40 0 FEABHM CC(=O)N1CCC[C@H](c2cc(=O)[n-]c(C3CCN(C(=O)C4CC4)CC3)n2)C1 ZINC000019016992 539650706 /nfs/dbraw/zinc/65/07/06/539650706.db2.gz QOKGRABQHAHYED-INIZCTEOSA-N -1 3 372.469 2.024 40 0 FEABHM Cn1ccc(C(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(=O)[n-]3)C2)n1 ZINC000019290931 539655233 /nfs/dbraw/zinc/65/52/33/539655233.db2.gz JVLQAYQJKCKAHE-GFCCVEGCSA-N -1 3 369.450 2.252 40 0 FEABHM CC(C)N1CCc2nc([C@H]3CCCN3C(=O)C3CCCC3)[n-]c(=O)c2C1 ZINC000019448218 539656814 /nfs/dbraw/zinc/65/68/14/539656814.db2.gz OSBYIGWOOUKTIM-QGZVFWFLSA-N -1 3 358.486 2.390 40 0 FEABHM CCCn1cc(CN2CCc3nc(-c4ccccn4)[n-]c(=O)c3CC2)cn1 ZINC000019526101 539659710 /nfs/dbraw/zinc/65/97/10/539659710.db2.gz PBUJADVGHPUTJC-UHFFFAOYSA-N -1 3 364.453 2.039 40 0 FEABHM Cc1nn(C)cc1CN1CCC[C@H](c2cc(=O)[n-]c(N3CCCCC3)n2)C1 ZINC000019583814 539661875 /nfs/dbraw/zinc/66/18/75/539661875.db2.gz ZYRUFEVCSQHGRR-INIZCTEOSA-N -1 3 370.501 2.182 40 0 FEABHM CCCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccccc1Cl ZINC000071980269 541778200 /nfs/dbraw/zinc/77/82/00/541778200.db2.gz KPMKXFSLKAQEMC-OAHLLOKOSA-N -1 3 366.845 2.468 40 0 FEABHM CCCn1nnc(NC(=S)[N-]C(=O)COc2ccc(C(C)C)cc2)n1 ZINC000006593865 204255805 /nfs/dbraw/zinc/25/58/05/204255805.db2.gz BNEYITXXXJFSHZ-UHFFFAOYSA-N -1 3 362.459 2.099 40 0 FEABHM COc1ccc(CN2CCc3nc4cc(C)[n-]n4c(=O)c3CC2)c(OC)c1 ZINC000100775079 543025996 /nfs/dbraw/zinc/02/59/96/543025996.db2.gz JZNLJTRLXNGHAG-UHFFFAOYSA-N -1 3 368.437 2.361 40 0 FEABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)NCCC(C)C ZINC000408603648 263480033 /nfs/dbraw/zinc/48/00/33/263480033.db2.gz GSRSUWYYVGQXSX-NSHDSACASA-N -1 3 362.879 2.178 40 0 FEABHM Cc1ccccc1[C@@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)C(C)C)s1 ZINC000225023362 548730193 /nfs/dbraw/zinc/73/01/93/548730193.db2.gz UZUUMPLYDVCHAI-LLVKDONJSA-N -1 3 368.484 2.481 40 0 FEABHM CC[C@@H]([N-]S(=O)(=O)c1nnc(NC(C)=O)s1)c1ccccc1C ZINC000224966174 548730432 /nfs/dbraw/zinc/73/04/32/548730432.db2.gz JSRYIFFURDYIIX-GFCCVEGCSA-N -1 3 354.457 2.235 40 0 FEABHM O=C([O-])c1ccc(O[C@@H]2CN(Cc3ccc4cc[nH]c4c3)C[C@H]2O)cc1 ZINC000257236294 549720171 /nfs/dbraw/zinc/72/01/71/549720171.db2.gz HBNHZNSDHYMUIW-RTBURBONSA-N -1 3 352.390 2.490 40 0 FEABHM CCn1ncc(CN2CCc3nc(-c4cccnc4)[n-]c(=O)c3C2)c1C ZINC000012122053 539545117 /nfs/dbraw/zinc/54/51/17/539545117.db2.gz RAEISJMHLGVYLQ-UHFFFAOYSA-N -1 3 350.426 2.327 40 0 FEABHM Cc1ccc(C(=O)N2CCC(n3nnc4c3nc(C)[n-]c4=O)CC2)cc1 ZINC000012336927 539555338 /nfs/dbraw/zinc/55/53/38/539555338.db2.gz XHHTXDHOQVDZBJ-UHFFFAOYSA-N -1 3 352.398 2.021 40 0 FEABHM Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(=O)NCCN(C)C ZINC000013670954 539589578 /nfs/dbraw/zinc/58/95/78/539589578.db2.gz BXSWHZMIMNLGJD-UHFFFAOYSA-N -1 3 361.467 2.087 40 0 FEABHM CC(=O)N1CCC[C@H](c2cc(=O)[n-]c(C3CCN(C(=O)C(C)C)CC3)n2)C1 ZINC000019085236 539651211 /nfs/dbraw/zinc/65/12/11/539651211.db2.gz NTACYLNUVJCJNG-INIZCTEOSA-N -1 3 374.485 2.270 40 0 FEABHM CC(C)(C)c1cc(C(=O)NCc2cc(=O)[n-]c(-c3cccnc3)n2)[nH]n1 ZINC000019083728 539651299 /nfs/dbraw/zinc/65/12/99/539651299.db2.gz HVJHURQPVCFRNG-UHFFFAOYSA-N -1 3 352.398 2.195 40 0 FEABHM CN1CCc2nc([C@@H]3CCCN(C(=O)CC4CCCC4)C3)[n-]c(=O)c2C1 ZINC000019590229 539663212 /nfs/dbraw/zinc/66/32/12/539663212.db2.gz HYONWHANIUOWOD-OAHLLOKOSA-N -1 3 358.486 2.456 40 0 FEABHM Cc1nc([C@@H]2CCCN2C(=O)Cc2ccc3c(c2)OCO3)[n-]c(=O)c1C ZINC000019555480 539661097 /nfs/dbraw/zinc/66/10/97/539661097.db2.gz RCOBOFSDVMJAIF-AWEZNQCLSA-N -1 3 355.394 2.022 40 0 FEABHM C[C@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccccc2F)C3)C[C@H](C)O1 ZINC000072347189 541800920 /nfs/dbraw/zinc/80/09/20/541800920.db2.gz ZSWSHDIFVDAKBP-KBPBESRZSA-N -1 3 372.444 2.081 40 0 FEABHM O=C1N[C@@H](c2ccncc2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000004140098 204123832 /nfs/dbraw/zinc/12/38/32/204123832.db2.gz LOIPLWAYKJCXIZ-DVOMOZLQSA-N -1 3 365.311 2.186 40 0 FEABHM Cc1nc2c(nnn2C[C@H]2CCCN(C(=O)C3CCCCC3)C2)c(=O)[n-]1 ZINC000012337289 204453274 /nfs/dbraw/zinc/45/32/74/204453274.db2.gz OWRABZFHXKDTMZ-ZDUSSCGKSA-N -1 3 358.446 2.054 40 0 FEABHM CCn1cc(S(=O)(=O)[N-]c2ccccc2OCCN2CCCC2)cn1 ZINC000057823206 205245411 /nfs/dbraw/zinc/24/54/11/205245411.db2.gz XDVSWCFNROZDKA-UHFFFAOYSA-N -1 3 364.471 2.178 40 0 FEABHM CC(=O)NCCc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1 ZINC000055554958 205220241 /nfs/dbraw/zinc/22/02/41/205220241.db2.gz MFESCYXDWFSVRB-UHFFFAOYSA-N -1 3 354.378 2.444 40 0 FEABHM CC(=O)[C@H]1[C@@H](c2ccc(OC(F)F)cc2)NC(=O)[N-][C@]1(O)C(F)(F)F ZINC000004278903 206175283 /nfs/dbraw/zinc/17/52/83/206175283.db2.gz RBFZONRYEOTPMK-OPQQBVKSSA-N -1 3 368.258 2.098 40 0 FEABHM CC(C)(S[C@@H]1CC(=O)N(c2cccc3ccccc32)C1=O)[C@@H](N)C(=O)[O-] ZINC000019927532 206327467 /nfs/dbraw/zinc/32/74/67/206327467.db2.gz NSWWTVWUNAQUQG-ZBFHGGJFSA-N -1 3 372.446 2.395 40 0 FEABHM CS(=O)(=O)c1cn[n-]c1C[C@@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000257209125 549717556 /nfs/dbraw/zinc/71/75/56/549717556.db2.gz BPDISRMMOYPNLJ-AWEZNQCLSA-N -1 3 351.447 2.407 40 0 FEABHM CS(=O)(=O)c1c[n-]nc1C[C@@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000257209125 549717558 /nfs/dbraw/zinc/71/75/58/549717558.db2.gz BPDISRMMOYPNLJ-AWEZNQCLSA-N -1 3 351.447 2.407 40 0 FEABHM O=C(c1cccc([O-])c1)N1Cc2ccnn2[C@@H](COCc2cccnc2)C1 ZINC000575406597 570638024 /nfs/dbraw/zinc/63/80/24/570638024.db2.gz PXMABOUZTNQAJZ-GOSISDBHSA-N -1 3 364.405 2.398 40 0 FEABHM Cc1nccc(CN2CCC[C@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)n1 ZINC000019287539 539653410 /nfs/dbraw/zinc/65/34/10/539653410.db2.gz WQXMKMOIDFIKAG-INIZCTEOSA-N -1 3 362.437 2.310 40 0 FEABHM Cc1noc(C)c1CC(=O)N[C@H](C)c1cc(=O)[n-]c(N2CCC(C)CC2)n1 ZINC000019580430 539662013 /nfs/dbraw/zinc/66/20/13/539662013.db2.gz XGQGHRNEDVPVEN-CYBMUJFWSA-N -1 3 373.457 2.031 40 0 FEABHM COCc1ccc(CN2CCc3nc(-c4ccccn4)[n-]c(=O)c3CC2)o1 ZINC000019594500 539663609 /nfs/dbraw/zinc/66/36/09/539663609.db2.gz RPJOKSGZAUJDRN-UHFFFAOYSA-N -1 3 366.421 2.172 40 0 FEABHM CN1CCN([C@H](CC(=O)Nc2cccc(Cl)c2Cl)C(=O)[O-])CC1 ZINC000022466461 539696013 /nfs/dbraw/zinc/69/60/13/539696013.db2.gz SXFUKACUQOCDII-GFCCVEGCSA-N -1 3 360.241 2.023 40 0 FEABHM CCOC(=O)c1c(C)n(C)c2cc3c(cc21)OC(=O)[C@@]3([O-])C(F)(F)F ZINC000002501609 204042366 /nfs/dbraw/zinc/04/23/66/204042366.db2.gz FHEGBQGSMRWRCG-OAHLLOKOSA-N -1 3 357.284 2.332 40 0 FEABHM Cc1nc([C@H]2CN(C(=O)c3cccc4ncccc43)CCO2)cc(=O)[n-]1 ZINC000257268236 549722864 /nfs/dbraw/zinc/72/28/64/549722864.db2.gz MKTTZYNENHERSQ-QGZVFWFLSA-N -1 3 350.378 2.253 40 0 FEABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(N)=O)c(Cl)c2)cc1 ZINC000408637058 558688632 /nfs/dbraw/zinc/68/86/32/558688632.db2.gz WTNFGZQFGLQUBG-UHFFFAOYSA-N -1 3 370.814 2.014 40 0 FEABHM CO[C@]1(COc2ccccc2C)CCN(C(=O)c2cc(=O)[n-]c(C)n2)C1 ZINC000585275596 570487887 /nfs/dbraw/zinc/48/78/87/570487887.db2.gz DRARCJCYQWIYGK-LJQANCHMSA-N -1 3 357.410 2.109 40 0 FEABHM Cc1c(F)c(N2CCN[C@@H](C)C2)cc2c1c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000000967787 539336028 /nfs/dbraw/zinc/33/60/28/539336028.db2.gz AIJTTZAVMXIJGM-JTQLQIEISA-N -1 3 359.401 2.280 40 0 world FEABHM COCCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000014048977 539593600 /nfs/dbraw/zinc/59/36/00/539593600.db2.gz HOQOWMWBLSTQTD-UHFFFAOYSA-N -1 3 352.387 2.003 40 0 FEABHM O=C(c1ccco1)N1CCN(c2nc(-c3ccc(F)cc3)cc(=O)[n-]2)CC1 ZINC000014606949 539603842 /nfs/dbraw/zinc/60/38/42/539603842.db2.gz ZFBUEFKPCXAFLJ-UHFFFAOYSA-N -1 3 368.368 2.131 40 0 FEABHM NC(=O)COc1ccc(-c2noc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1 ZINC000017073136 539639148 /nfs/dbraw/zinc/63/91/48/539639148.db2.gz GTVSXGUECVUAHA-UHFFFAOYSA-N -1 3 353.260 2.010 40 0 FEABHM NC(=O)COc1ccc(-c2noc(-c3cc(C(F)(F)F)[n-]n3)n2)cc1 ZINC000017073136 539639152 /nfs/dbraw/zinc/63/91/52/539639152.db2.gz GTVSXGUECVUAHA-UHFFFAOYSA-N -1 3 353.260 2.010 40 0 FEABHM C[C@H](NC(=O)Cc1ccc(F)cc1)c1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000019458437 539657152 /nfs/dbraw/zinc/65/71/52/539657152.db2.gz QKZOKICPDSADQL-LBPRGKRZSA-N -1 3 352.369 2.391 40 0 FEABHM O=c1cc(CCn2ncc3c2CCCC3)nc(NCCc2ccncc2)[n-]1 ZINC000019405109 539657350 /nfs/dbraw/zinc/65/73/50/539657350.db2.gz OCWFMMPHUWDIMS-UHFFFAOYSA-N -1 3 364.453 2.138 40 0 FEABHM O=C1C[C@H](c2cc(=O)[n-]c(NCc3ccccn3)n2)CN1C1CCCCC1 ZINC000019401967 539657425 /nfs/dbraw/zinc/65/74/25/539657425.db2.gz VMVLULRCARHKEI-AWEZNQCLSA-N -1 3 367.453 2.426 40 0 FEABHM COc1ccccc1CN1CC[C@@H](c2cc(=O)[n-]c(N3CCCC3)n2)C1 ZINC000019570055 539661381 /nfs/dbraw/zinc/66/13/81/539661381.db2.gz MRUAQGRRJRBSFD-OAHLLOKOSA-N -1 3 354.454 2.368 40 0 FEABHM C[C@H](c1cc(=O)[n-]c(N2CCC[C@@H](C)C2)n1)n1ncc2ccccc2c1=O ZINC000019717516 539668266 /nfs/dbraw/zinc/66/82/66/539668266.db2.gz ZMLRSKTZWNPIRW-ZIAGYGMSSA-N -1 3 365.437 2.325 40 0 FEABHM N[C@@H](CCC[C@](N)(C(=O)[O-])C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000059832377 205283915 /nfs/dbraw/zinc/28/39/15/205283915.db2.gz KCERZKANANQKNA-OXJNMPFZSA-N -1 3 354.406 2.032 40 0 FEABHM CC(C)(S[C@@H]1CC(=O)N(c2cccc3ccccc32)C1=O)[C@H](N)C(=O)[O-] ZINC000019927535 206328163 /nfs/dbraw/zinc/32/81/63/206328163.db2.gz NSWWTVWUNAQUQG-GDBMZVCRSA-N -1 3 372.446 2.395 40 0 FEABHM Cc1occc1C(=O)N1CC[C@H](N(C)Cc2cccnc2)C[C@H]1C(=O)[O-] ZINC000096198749 542995145 /nfs/dbraw/zinc/99/51/45/542995145.db2.gz KGVIYGNQUJLCFP-RDJZCZTQSA-N -1 3 357.410 2.173 40 0 FEABHM O=C(C1CCCCC1)N1CCO[C@H](c2cncc([N-]c3ncccn3)n2)C1 ZINC000257203895 549717595 /nfs/dbraw/zinc/71/75/95/549717595.db2.gz ASCXGXFENFMVEY-INIZCTEOSA-N -1 3 368.441 2.490 40 0 FEABHM Cc1cc(F)ccc1CC(=O)N1CCO[C@H](CCc2cc(=O)[n-]cn2)C1 ZINC000257239088 549721019 /nfs/dbraw/zinc/72/10/19/549721019.db2.gz HNXMPGAXMVZLCN-QGZVFWFLSA-N -1 3 359.401 2.032 40 0 FEABHM Cc1oc2c(c1C(=O)N1CCO[C@@H](c3cc(=O)[n-]c(C)n3)C1)CCCC2 ZINC000257281659 549724328 /nfs/dbraw/zinc/72/43/28/549724328.db2.gz OQIXHEQQSFCHQN-MRXNPFEDSA-N -1 3 357.410 2.485 40 0 FEABHM CO[C@]1(COc2ccccc2)CCCN(C(=O)c2cnc(C)[n-]c2=O)C1 ZINC000585277359 570489442 /nfs/dbraw/zinc/48/94/42/570489442.db2.gz SOPCFDVGVOTMBT-LJQANCHMSA-N -1 3 357.410 2.191 40 0 FEABHM C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)CCN(Cc1ccc(O)cc1)C2 ZINC000012239934 539551519 /nfs/dbraw/zinc/55/15/19/539551519.db2.gz DCLPIBDETKCNRD-CQSZACIVSA-N -1 3 354.454 2.413 40 0 FEABHM O=C(Cn1ccnc1)N1CCC[C@H](c2nc(-c3cccs3)cc(=O)[n-]2)C1 ZINC000019344332 539655888 /nfs/dbraw/zinc/65/58/88/539655888.db2.gz IYGLRGNEABOHFA-ZDUSSCGKSA-N -1 3 369.450 2.101 40 0 FEABHM O=c1[n-]c(N2CCCC2)nc2c1CN(Cc1ccc3ccccc3n1)CC2 ZINC000019376332 539655923 /nfs/dbraw/zinc/65/59/23/539655923.db2.gz HRIMMCPXGFBZTM-UHFFFAOYSA-N -1 3 361.449 2.477 40 0 FEABHM O=c1[n-]c(N2CCCC2)nc2c1CCN(Cc1ccnc3ccccc13)C2 ZINC000019376101 539656064 /nfs/dbraw/zinc/65/60/64/539656064.db2.gz YYRGHLNPYTUDRR-UHFFFAOYSA-N -1 3 361.449 2.477 40 0 FEABHM C[C@@H](Cn1cc(Cl)cn1)c1cc(=O)[n-]c(NC[C@H]2CCCOC2)n1 ZINC000019457468 539657481 /nfs/dbraw/zinc/65/74/81/539657481.db2.gz FOBNWFYHHYXPLZ-NWDGAFQWSA-N -1 3 351.838 2.262 40 0 FEABHM Cc1ncc(CN2CCC(c3cc(=O)[n-]c(-c4ccncc4)n3)CC2)cn1 ZINC000019287209 539654011 /nfs/dbraw/zinc/65/40/11/539654011.db2.gz RRJGCTREQGNJOF-UHFFFAOYSA-N -1 3 362.437 2.310 40 0 FEABHM COc1ccccc1CN1CCc2nc(-c3cccnc3)[n-]c(=O)c2CC1 ZINC000019570704 539660926 /nfs/dbraw/zinc/66/09/26/539660926.db2.gz DZAUKDYJIKTWEN-UHFFFAOYSA-N -1 3 362.433 2.441 40 0 FEABHM COc1ccccc1CN1CC[C@H](c2cc(=O)[n-]c(N3CCCC3)n2)C1 ZINC000019570058 539661337 /nfs/dbraw/zinc/66/13/37/539661337.db2.gz MRUAQGRRJRBSFD-HNNXBMFYSA-N -1 3 354.454 2.368 40 0 FEABHM COCc1ccc(CN2CCc3nc(-c4ccncc4)[n-]c(=O)c3CC2)o1 ZINC000019594501 539663641 /nfs/dbraw/zinc/66/36/41/539663641.db2.gz UFSARKGOGOJUGP-UHFFFAOYSA-N -1 3 366.421 2.172 40 0 FEABHM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2)cc1F ZINC000032585915 539943736 /nfs/dbraw/zinc/94/37/36/539943736.db2.gz UIZUZZJFFQMPQK-UHFFFAOYSA-N -1 3 366.414 2.472 40 0 FEABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCCCC1 ZINC000041247856 540015306 /nfs/dbraw/zinc/01/53/06/540015306.db2.gz OJWRGSMTNFEYIM-NSHDSACASA-N -1 3 360.863 2.028 40 0 FEABHM CCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1cccc(Cl)c1 ZINC000071980208 541777840 /nfs/dbraw/zinc/77/78/40/541777840.db2.gz RVCKLFONACZHHX-AWEZNQCLSA-N -1 3 352.818 2.078 40 0 FEABHM CC(C)=CC(=O)N1[C@@H](C(=O)[O-])COC12CCN(Cc1ccccc1)CC2 ZINC000071980663 541777993 /nfs/dbraw/zinc/77/79/93/541777993.db2.gz QUWMQHAIVOJQQM-QGZVFWFLSA-N -1 3 358.438 2.257 40 0 FEABHM CS(=O)(=O)[N-]c1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1 ZINC000044900368 205112500 /nfs/dbraw/zinc/11/25/00/205112500.db2.gz FXUXEEPSVDSEEH-UHFFFAOYSA-N -1 3 370.434 2.174 40 0 FEABHM CCn1c2cc(Cl)c(S(=O)(=O)[N-]Cc3ccncc3)cc2oc1=O ZINC000223361181 548719364 /nfs/dbraw/zinc/71/93/64/548719364.db2.gz BXANINYXVLBSBT-UHFFFAOYSA-N -1 3 367.814 2.141 40 0 FEABHM Cc1oc2c(c1C(=O)N1CCOC[C@@H]1c1cc(=O)[n-]c(C)n1)CCCC2 ZINC000257206137 549717598 /nfs/dbraw/zinc/71/75/98/549717598.db2.gz BCAIRPRIOWSESN-OAHLLOKOSA-N -1 3 357.410 2.485 40 0 FEABHM Cc1nc([C@H]2COCCN2C(=O)c2cccc3ncccc32)cc(=O)[n-]1 ZINC000257320753 549727897 /nfs/dbraw/zinc/72/78/97/549727897.db2.gz VYLQVQNGBTXHDH-QGZVFWFLSA-N -1 3 350.378 2.253 40 0 FEABHM O=C(c1cccc([O-])c1)N1CC2(C1)OCC[C@@H]2COc1ncccc1F ZINC000306128811 553748921 /nfs/dbraw/zinc/74/89/21/553748921.db2.gz HLBFWRIASAYZDC-CQSZACIVSA-N -1 3 358.369 2.236 40 0 FEABHM CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)[N-]c2nncs2)c1 ZINC000000837443 539334444 /nfs/dbraw/zinc/33/44/44/539334444.db2.gz FQZNUEUUTYFYLH-UHFFFAOYSA-N -1 3 374.875 2.474 40 0 FEABHM CC(C)CNC(=O)[C@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000006616097 539431882 /nfs/dbraw/zinc/43/18/82/539431882.db2.gz KBSGTXGWNJEAMS-VIFPVBQESA-N -1 3 353.271 2.432 40 0 FEABHM COc1ccc(OC)c(CC(=O)N2CCC[C@@H]2c2nc(C)c(C)c(=O)[n-]2)c1 ZINC000019555453 539661429 /nfs/dbraw/zinc/66/14/29/539661429.db2.gz OEMHMCCVIBSFFK-MRXNPFEDSA-N -1 3 371.437 2.310 40 0 FEABHM CCn1nc(C)c(CN2CCc3c(=O)[n-]c(-c4cccnc4)nc3C2)c1C ZINC000072336834 541800208 /nfs/dbraw/zinc/80/02/08/541800208.db2.gz SRIURUOZESFNAR-UHFFFAOYSA-N -1 3 364.453 2.223 40 0 FEABHM O=C(c1cccnc1)N1CCC[C@@H](c2ccnc([N-]c3cnccn3)n2)C1 ZINC000072377773 541802727 /nfs/dbraw/zinc/80/27/27/541802727.db2.gz VADOXSGIRQOIFN-OAHLLOKOSA-N -1 3 361.409 2.425 40 0 FEABHM Cc1nc2c(nnn2C[C@H]2CCCN(C(=O)CC3CCCCC3)C2)c(=O)[n-]1 ZINC000012085007 207337080 /nfs/dbraw/zinc/33/70/80/207337080.db2.gz QWGCHLUIRAHYSB-HNNXBMFYSA-N -1 3 372.473 2.444 40 0 FEABHM COC(=O)c1cccc(NC(=O)c2ccc([N-]S(C)(=O)=O)c(C)c2)c1 ZINC000010368731 263365461 /nfs/dbraw/zinc/36/54/61/263365461.db2.gz YRLZJPKCADNOGJ-UHFFFAOYSA-N -1 3 362.407 2.405 40 0 FEABHM Cc1c(F)c(N2CCN[C@H](C)C2)cc2c1c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000000587541 525795228 /nfs/dbraw/zinc/79/52/28/525795228.db2.gz AIJTTZAVMXIJGM-SNVBAGLBSA-N -1 3 359.401 2.280 40 0 world FEABHM NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1 ZINC000223297131 548717733 /nfs/dbraw/zinc/71/77/33/548717733.db2.gz WMWQSTAUYRZXLK-UHFFFAOYSA-N -1 3 358.778 2.144 40 0 FEABHM Cc1nc([C@H]2CN(C(=O)c3cc4cc(F)ccc4[nH]3)CCO2)cc(=O)[n-]1 ZINC000257203888 549717687 /nfs/dbraw/zinc/71/76/87/549717687.db2.gz ASBXJQKKNTWUGR-MRXNPFEDSA-N -1 3 356.357 2.325 40 0 FEABHM O=C([O-])c1ccccc1CN1CCOC[C@@H](Cc2ccc3nccn3n2)C1 ZINC000257310786 549726811 /nfs/dbraw/zinc/72/68/11/549726811.db2.gz UGOUKIXMHCZXOF-HNNXBMFYSA-N -1 3 366.421 2.119 40 0 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Cc1nc2c(nnn2C[C@H]2CCCN2C(=O)[C@@H](C)c2ccccc2)c(=O)[n-]1 ZINC000012337196 539555068 /nfs/dbraw/zinc/55/50/68/539555068.db2.gz AJIGMIURBFLACQ-SWLSCSKDSA-N -1 3 366.425 2.030 40 0 FEABHM Cc1nc2c(nnn2C[C@H]2CCCN2C(=O)[C@H](C)c2ccccc2)c(=O)[n-]1 ZINC000012337195 539555117 /nfs/dbraw/zinc/55/51/17/539555117.db2.gz AJIGMIURBFLACQ-IUODEOHRSA-N -1 3 366.425 2.030 40 0 FEABHM O=C(c1cccc([O-])c1)N1CC2(C1)OCC[C@@H]2CCOc1ccccn1 ZINC000306132338 210053817 /nfs/dbraw/zinc/05/38/17/210053817.db2.gz LFYVTSVSBQIVIO-INIZCTEOSA-N -1 3 354.406 2.487 40 0 FEABHM Cn1c2cc(Cl)c(S(=O)(=O)[N-]C[C@H]3C[C@H]4CC[C@@H]3C4)cc2oc1=O ZINC000012428010 539559348 /nfs/dbraw/zinc/55/93/48/539559348.db2.gz YDXIWVYDLUXKAY-HBNTYKKESA-N -1 3 370.858 2.499 40 0 FEABHM CCc1cc(C[N-]S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)on1 ZINC000019522832 539658885 /nfs/dbraw/zinc/65/88/85/539658885.db2.gz ZVXQJQSUDQSUQF-UHFFFAOYSA-N -1 3 363.439 2.015 40 0 FEABHM Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3ccc(F)c(F)c3F)ccc21 ZINC000019936673 211262152 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Cc1cc(=O)n2[n-]c(C3CCN(C(=O)c4[nH]ncc4Cl)CC3)cc2n1 ZINC000100137488 222236272 /nfs/dbraw/zinc/23/62/72/222236272.db2.gz XLBRLPOKOQJUBG-UHFFFAOYSA-N -1 3 360.805 2.140 40 0 FEABHM Cc1cccc(CN2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[n-]c3=O)C2)n1 ZINC000257308821 549726387 /nfs/dbraw/zinc/72/63/87/549726387.db2.gz TYGODDVGZVKNGB-GJZGRUSLSA-N -1 3 369.469 2.058 40 0 FEABHM CO[C@H]1CN(C(=O)c2cnc(C)[n-]c2=O)CC[C@@H]1Cc1ccccc1F ZINC000585280001 570491714 /nfs/dbraw/zinc/49/17/14/570491714.db2.gz VNCCWVCQRVDROY-PBHICJAKSA-N -1 3 359.401 2.350 40 0 FEABHM CCOC(=O)c1c(C)n(C)c2cc3c(cc21)OC(=O)[C@]3([O-])C(F)(F)F ZINC000002501608 539348914 /nfs/dbraw/zinc/34/89/14/539348914.db2.gz FHEGBQGSMRWRCG-HNNXBMFYSA-N -1 3 357.284 2.332 40 0 FEABHM CC1=C[C@](O)(C(F)(F)OC(F)(F)F)N(C(=O)c2ccccc2[O-])N1 ZINC000006395397 539426906 /nfs/dbraw/zinc/42/69/06/539426906.db2.gz DFCQQMFPYPOUFC-NSHDSACASA-N -1 3 354.231 2.432 40 0 FEABHM CCN1CCN(C(=S)c2cc(Br)c([O-])c(OC)c2)CC1 ZINC000006953477 539442557 /nfs/dbraw/zinc/44/25/57/539442557.db2.gz MCKACBBVAUVDBR-UHFFFAOYSA-N -1 3 359.289 2.476 40 0 FEABHM CCn1ncc(CN2CCc3nc(-c4ccncc4)[n-]c(=O)c3C2)c1C ZINC000012121773 539545063 /nfs/dbraw/zinc/54/50/63/539545063.db2.gz UYEKJHNXOXCSPS-UHFFFAOYSA-N -1 3 350.426 2.327 40 0 FEABHM Cc1ccc(C(=O)N2CCC[C@@H](Cn3nnc4c3nc(C)[n-]c4=O)C2)cc1 ZINC000012337297 539555613 /nfs/dbraw/zinc/55/56/13/539555613.db2.gz YEIHNPCHDIEKRX-CQSZACIVSA-N -1 3 366.425 2.096 40 0 FEABHM Cn1cc(CN2CCC[C@@H](Cc3cc([N-]c4nncs4)ncn3)C2)cn1 ZINC000257238498 223033623 /nfs/dbraw/zinc/03/36/23/223033623.db2.gz HLFWLVRVKUENGT-ZDUSSCGKSA-N -1 3 370.486 2.260 40 0 FEABHM O=C(C1CCOCC1)N1CCC[C@@H](c2ccnc([N-]c3cnccn3)n2)C1 ZINC000072378049 541803414 /nfs/dbraw/zinc/80/34/14/541803414.db2.gz PMVHNGFBNYKIMH-OAHLLOKOSA-N -1 3 368.441 2.143 40 0 FEABHM CN1CCc2c(nc(C3CCN(C(=O)C4CCCCC4)CC3)[n-]c2=O)C1 ZINC000019590726 211240449 /nfs/dbraw/zinc/24/04/49/211240449.db2.gz UOGGTPBSALLKGX-UHFFFAOYSA-N -1 3 358.486 2.456 40 0 FEABHM Cc1nc2c(nnn2C[C@H]2CCCN(Cc3ccc(F)c(F)c3)C2)c(=O)[n-]1 ZINC000019286482 211212392 /nfs/dbraw/zinc/21/23/92/211212392.db2.gz UNRZOGBAKARRIM-ZDUSSCGKSA-N -1 3 374.395 2.013 40 0 FEABHM COc1c(C)cccc1CN1CCc2nc(-c3cnccn3)[n-]c(=O)c2C1 ZINC000019235995 211210358 /nfs/dbraw/zinc/21/03/58/211210358.db2.gz NLKDCVATZURXCC-UHFFFAOYSA-N -1 3 363.421 2.102 40 0 FEABHM CC(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CCCC3)[n-]c2=O)C1 ZINC000019018916 211200482 /nfs/dbraw/zinc/20/04/82/211200482.db2.gz UICBFSVFFCKNBW-KRWDZBQOSA-N -1 3 372.469 2.331 40 0 FEABHM COc1ccc([C@@]2(OC)Oc3cc(OC)ccc3C(=O)[C@@]2([O-])OC)cc1 ZINC000001674548 210365126 /nfs/dbraw/zinc/36/51/26/210365126.db2.gz BBLDREXMAWMDML-RTBURBONSA-N -1 3 360.362 2.113 40 0 FEABHM CS(=O)(=O)c1cn[n-]c1C[C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000257320542 533466108 /nfs/dbraw/zinc/46/61/08/533466108.db2.gz VXGPSGZSRZHLBW-ZDUSSCGKSA-N -1 3 351.447 2.407 40 0 FEABHM CS(=O)(=O)c1c[n-]nc1C[C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000257320542 533466110 /nfs/dbraw/zinc/46/61/10/533466110.db2.gz VXGPSGZSRZHLBW-ZDUSSCGKSA-N -1 3 351.447 2.407 40 0 FEABHM C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000223018858 548714261 /nfs/dbraw/zinc/71/42/61/548714261.db2.gz CSIVUWBVIHXYEJ-GFCCVEGCSA-N -1 3 366.464 2.198 40 0 FEABHM CN1CCc2nc([C@H]3CCCN(C(=O)[C@@H]4CC=CCC4)C3)[n-]c(=O)c2C1 ZINC000248095307 549407244 /nfs/dbraw/zinc/40/72/44/549407244.db2.gz XKWJJBLKOGPMKN-CABCVRRESA-N -1 3 356.470 2.232 40 0 FEABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)N1CCCCC1 ZINC000408622964 558687927 /nfs/dbraw/zinc/68/79/27/558687927.db2.gz OJWRGSMTNFEYIM-LLVKDONJSA-N -1 3 360.863 2.028 40 0 FEABHM O=C(c1cccc([O-])c1)N1CC2(C1)C[C@H](OCc1ccncc1)CCO2 ZINC000575403607 570637373 /nfs/dbraw/zinc/63/73/73/570637373.db2.gz JCTFVECVDFBRQO-GOSISDBHSA-N -1 3 354.406 2.378 40 0 FEABHM COC(=O)[C@@]1(Cc2ccc(O)cc2)OC(=O)C([O-])=C1c1ccc(O)cc1 ZINC000001484020 539341974 /nfs/dbraw/zinc/34/19/74/539341974.db2.gz AEKPZNDJHWFONI-IBGZPJMESA-N -1 3 356.330 2.078 40 0 biogenic,in-vitro FEABHM CCOc1cc(CN2CCc3c(=O)[n-]c(N4CCCC4)nc3C2)ccc1O ZINC000012182533 539548519 /nfs/dbraw/zinc/54/85/19/539548519.db2.gz KORNGSJCJUYUFD-UHFFFAOYSA-N -1 3 370.453 2.033 40 0 FEABHM COc1ccc(CC(=O)N2CCC[C@@H]2c2nc(C)c(C)c(=O)[n-]2)cc1OC ZINC000019555459 211230612 /nfs/dbraw/zinc/23/06/12/211230612.db2.gz KOKTYUHRAXODLK-OAHLLOKOSA-N -1 3 371.437 2.310 40 0 FEABHM CCOc1cc2c(cc1CN1CC[C@@H](c3cc(=O)[n-]c(C)n3)C1)OCO2 ZINC000019532429 211229910 /nfs/dbraw/zinc/22/99/10/211229910.db2.gz VIQMGZUTPQLLEN-CYBMUJFWSA-N -1 3 357.410 2.195 40 0 FEABHM C[C@H](NC(=O)c1ccc2ccccc2n1)c1cc(=O)[n-]c(N2CCCC2)n1 ZINC000019458342 211224481 /nfs/dbraw/zinc/22/44/81/211224481.db2.gz LKHZJKKKDWYWFF-ZDUSSCGKSA-N -1 3 363.421 2.409 40 0 FEABHM O=C1CCCN1CCCc1cc(=O)[n-]c(N[C@H]2CCOc3ccccc32)n1 ZINC000019374931 211221507 /nfs/dbraw/zinc/22/15/07/211221507.db2.gz BTDFXSRXZAJARH-INIZCTEOSA-N -1 3 368.437 2.261 40 0 FEABHM Cc1oc2c(c1C(=O)N1CCO[C@H](c3cc(=O)[n-]c(C)n3)C1)CCCC2 ZINC000257281658 534550299 /nfs/dbraw/zinc/55/02/99/534550299.db2.gz OQIXHEQQSFCHQN-INIZCTEOSA-N -1 3 357.410 2.485 40 0 FEABHM COc1ccc(F)cc1S(=O)(=O)[N-]Cc1ccc2c(c1)OCCO2 ZINC000223753338 548723300 /nfs/dbraw/zinc/72/33/00/548723300.db2.gz SEBVATNORAXVJT-UHFFFAOYSA-N -1 3 353.371 2.084 40 0 FEABHM CCC[C@@H](C)NC(=O)[C@@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000408606453 558687872 /nfs/dbraw/zinc/68/78/72/558687872.db2.gz MBUZNSVAOQCFHW-GHMZBOCLSA-N -1 3 362.879 2.320 40 0 FEABHM CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000408607770 558688093 /nfs/dbraw/zinc/68/80/93/558688093.db2.gz QILPSHCRUYSVBN-LLVKDONJSA-N -1 3 352.387 2.140 40 0 FEABHM CO[C@H]1CN(C(=O)c2cc(=O)[n-]c(C)n2)CC[C@@H]1Cc1ccccc1F ZINC000585278465 570490595 /nfs/dbraw/zinc/49/05/95/570490595.db2.gz DZLAUNSTRYJWNF-PBHICJAKSA-N -1 3 359.401 2.350 40 0 FEABHM CO[C@@H]1CN(C(=O)c2cnc(C)[n-]c2=O)CC[C@@H]1Cc1cccc(F)c1 ZINC000585279799 570491750 /nfs/dbraw/zinc/49/17/50/570491750.db2.gz PNLBWTFVBPJIRO-RHSMWYFYSA-N -1 3 359.401 2.350 40 0 FEABHM CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)N(C)C1=S ZINC000409036894 570715593 /nfs/dbraw/zinc/71/55/93/570715593.db2.gz WOMKLGBLZYPOTF-TWGQIWQCSA-N -1 3 374.203 2.026 40 0 FEABHM Cc1ccc(C(=O)C2=NO[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C23)cc1 ZINC000003849107 539373727 /nfs/dbraw/zinc/37/37/27/539373727.db2.gz XKUKRFJMBGKQEU-WMLDXEAASA-N -1 3 352.321 2.261 40 0 FEABHM COc1ccc(CNC(=O)c2c[n-]c3c(OC)cc(OC)cc3c2=O)cc1 ZINC000012481177 220000636 /nfs/dbraw/zinc/00/06/36/220000636.db2.gz VKJXQMZRCLZRIL-UHFFFAOYSA-N -1 3 368.389 2.484 40 0 FEABHM Cc1ncc(CN2CCC[C@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)cn1 ZINC000072392998 541803737 /nfs/dbraw/zinc/80/37/37/541803737.db2.gz RRROELQNVKONKV-KRWDZBQOSA-N -1 3 362.437 2.310 40 0 FEABHM Cc1nc(C[C@@H](NC(=O)c2ccccn2)c2ccc(F)cc2)cc(=O)[n-]1 ZINC000019285389 211212552 /nfs/dbraw/zinc/21/25/52/211212552.db2.gz CJQLRWRHFVEAAP-QGZVFWFLSA-N -1 3 352.369 2.326 40 0 FEABHM Cc1cnc(-c2nc3c(c(=O)[n-]2)CN(Cc2ccccc2F)CC3)cn1 ZINC000019239082 211208861 /nfs/dbraw/zinc/20/88/61/211208861.db2.gz WQUIBJVKAULZTO-UHFFFAOYSA-N -1 3 351.385 2.233 40 0 FEABHM O=c1[n-]c(N2CCCC2)nc2c1CCN(Cc1ccc(F)cc1F)CC2 ZINC000019293070 211214623 /nfs/dbraw/zinc/21/46/23/211214623.db2.gz QDFFOBSOUPJGEX-UHFFFAOYSA-N -1 3 360.408 2.249 40 0 FEABHM COc1cc(/C=C2/N=C(C)OC2=O)cc(I)c1[O-] ZINC000059484391 221126017 /nfs/dbraw/zinc/12/60/17/221126017.db2.gz MHRZJGZCXQYTMA-RUDMXATFSA-N -1 3 359.119 2.322 40 0 FEABHM CCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccccc1Cl ZINC000071980117 221393022 /nfs/dbraw/zinc/39/30/22/221393022.db2.gz TUVWCHHRRJIFQU-AWEZNQCLSA-N -1 3 352.818 2.078 40 0 FEABHM Cc1nc([C@H]2CN(C(=O)c3cc4ccc(F)cc4[nH]3)CCO2)cc(=O)[n-]1 ZINC000257235821 534503047 /nfs/dbraw/zinc/50/30/47/534503047.db2.gz GZQVAUAZJWJUAN-MRXNPFEDSA-N -1 3 356.357 2.325 40 0 FEABHM CO[C@@H]1CN(C(=O)c2cc(=O)[n-]c(C)n2)CC[C@@H]1Cc1ccc(F)cc1 ZINC000585279946 570491591 /nfs/dbraw/zinc/49/15/91/570491591.db2.gz UDIPSVKBGUZPNV-RHSMWYFYSA-N -1 3 359.401 2.350 40 0 FEABHM Cc1ccc(C(=O)C2=NO[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C23)cc1 ZINC000003849108 539373501 /nfs/dbraw/zinc/37/35/01/539373501.db2.gz XKUKRFJMBGKQEU-PBHICJAKSA-N -1 3 352.321 2.261 40 0 FEABHM C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CCN1 ZINC000005929689 539420071 /nfs/dbraw/zinc/42/00/71/539420071.db2.gz ZHKOPMSOBOQYRH-SECBINFHSA-N -1 3 363.364 2.111 40 0 in-vitro FEABHM COC(=O)CN1C(=O)/C(=C/c2cc(Cl)c([O-])c(OC)c2)SC1=S ZINC000008109192 539477269 /nfs/dbraw/zinc/47/72/69/539477269.db2.gz XGVDCAXQEUWZSE-YHYXMXQVSA-N -1 3 373.839 2.428 40 0 FEABHM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCN(C)CC3)c2)cc1 ZINC000010112764 539513302 /nfs/dbraw/zinc/51/33/02/539513302.db2.gz OCBZNYSAZCCKOW-UHFFFAOYSA-N -1 3 373.478 2.183 40 0 FEABHM Cc1ccc(CN2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[n-]c3=O)C2)cc1 ZINC000012184308 539548668 /nfs/dbraw/zinc/54/86/68/539548668.db2.gz SCNMQNAORIRCJP-IYBDPMFKSA-N -1 3 368.481 2.250 40 0 FEABHM CN1CC[C@@H](COc2ccccn2)CC12CN(C(=O)c1cccc([O-])c1)C2 ZINC000306145085 210059335 /nfs/dbraw/zinc/05/93/35/210059335.db2.gz ZXLCQSUBUZSMSD-MRXNPFEDSA-N -1 3 367.449 2.403 40 0 FEABHM O=C(c1cccc([O-])c1)N1CC2(C1)OCC[C@H]2COCc1ccccn1 ZINC000306129258 210050684 /nfs/dbraw/zinc/05/06/84/210050684.db2.gz HYSJIQQBQXCLPN-INIZCTEOSA-N -1 3 354.406 2.235 40 0 FEABHM C[C@H](c1cc(=O)[n-]c(N2CCC[C@H](C)C2)n1)n1ncc2ccccc2c1=O ZINC000019717517 539668463 /nfs/dbraw/zinc/66/84/63/539668463.db2.gz ZMLRSKTZWNPIRW-UONOGXRCSA-N -1 3 365.437 2.325 40 0 FEABHM CCc1nn2c(ncc3c2ccn([N-]C(N)=O)c3=O)c1-c1ccc(F)cc1 ZINC000040396843 540009724 /nfs/dbraw/zinc/00/97/24/540009724.db2.gz QIDPGXIHSLZRSV-UHFFFAOYSA-N -1 3 366.356 2.035 40 0 FEABHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1Cl ZINC000022531734 211355157 /nfs/dbraw/zinc/35/51/57/211355157.db2.gz OKNLNFSMNNCFJO-UHFFFAOYSA-N -1 3 367.814 2.063 40 0 FEABHM Cc1nc2c(nnn2C[C@@H]2CCCN(C(=O)CC3CCCCC3)C2)c(=O)[n-]1 ZINC000019286458 211211785 /nfs/dbraw/zinc/21/17/85/211211785.db2.gz QWGCHLUIRAHYSB-OAHLLOKOSA-N -1 3 372.473 2.032 40 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COc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1N1C(=O)CCC1=O ZINC000225316873 548733126 /nfs/dbraw/zinc/73/31/26/548733126.db2.gz WTSWOIHEEACBMW-UHFFFAOYSA-N -1 3 374.418 2.458 40 0 FEABHM COc1ccc(CN2CCO[C@@H](CCc3cc(=O)[n-]cn3)C2)c(OC)c1 ZINC000257242561 549721107 /nfs/dbraw/zinc/72/11/07/549721107.db2.gz IDCZNIVDUMAPND-KRWDZBQOSA-N -1 3 359.426 2.033 40 0 FEABHM CS(=O)(=O)c1cn[n-]c1C[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000257320541 549727671 /nfs/dbraw/zinc/72/76/71/549727671.db2.gz VXGPSGZSRZHLBW-CYBMUJFWSA-N -1 3 351.447 2.407 40 0 FEABHM CS(=O)(=O)c1c[n-]nc1C[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000257320541 549727676 /nfs/dbraw/zinc/72/76/76/549727676.db2.gz VXGPSGZSRZHLBW-CYBMUJFWSA-N -1 3 351.447 2.407 40 0 FEABHM O=C([O-])C[C@@H]1CCN(Cc2c[nH]cn2)C[C@@H]1Cc1nc2ccccc2[nH]1 ZINC000514289737 560031723 /nfs/dbraw/zinc/03/17/23/560031723.db2.gz OFSQPFVDPIYVIQ-KBPBESRZSA-N -1 3 353.426 2.442 40 0 biogenic,in-vitro FEABHM O=C([O-])C[C@@H]1CCN(Cc2cnc[nH]2)C[C@@H]1Cc1nc2ccccc2[nH]1 ZINC000514289737 560031725 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VIQMGZUTPQLLEN-ZDUSSCGKSA-N -1 3 357.410 2.195 40 0 FEABHM COCc1cc(=O)[n-]c([C@@H]2CCCN(Cc3cc(OC)ccc3OC)C2)n1 ZINC000019594305 539663274 /nfs/dbraw/zinc/66/32/74/539663274.db2.gz KUAWKAVUYYMLAD-CQSZACIVSA-N -1 3 373.453 2.313 40 0 FEABHM COC(=O)Cn1cc(CN2CCc3c(=O)[n-]c(C)nc3C2)c2ccccc21 ZINC000019576639 539661959 /nfs/dbraw/zinc/66/19/59/539661959.db2.gz ZBLHVCPLKQZMQI-UHFFFAOYSA-N -1 3 366.421 2.177 40 0 FEABHM COCc1cc(=O)[n-]c([C@H]2CCCN(Cc3cccc(OC)c3OC)C2)n1 ZINC000019594320 539663547 /nfs/dbraw/zinc/66/35/47/539663547.db2.gz ACESBYBCWNQSTQ-HNNXBMFYSA-N -1 3 373.453 2.313 40 0 FEABHM CN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccc2ccccc2c1 ZINC000071980030 541777645 /nfs/dbraw/zinc/77/76/45/541777645.db2.gz GMHKQWTZHTYNJV-QGZVFWFLSA-N -1 3 354.406 2.187 40 0 FEABHM Cc1nc(NC2CCN(C(=O)c3cccc(N(C)C)c3)CC2)[n-]c(=O)c1C ZINC000072341826 541800632 /nfs/dbraw/zinc/80/06/32/541800632.db2.gz RWWVMDSTPMQKHG-UHFFFAOYSA-N -1 3 369.469 2.169 40 0 FEABHM 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