smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@H](CNC(=O)c1ncc(C)cc1O)NC(=O)c1ncc(C)cc1[O-] ZINC000438348671 248084615 /nfs/dbraw/zinc/08/46/15/248084615.db2.gz LKKAAXARDIAJFL-LBPRGKRZSA-N -2 1 374.397 0.679 10 0 FCAEML Cc1cc(=O)n(-c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)[n-]1 ZINC000197323081 488438602 /nfs/dbraw/zinc/43/86/02/488438602.db2.gz RBGCOUVSXFSBCX-UHFFFAOYSA-N -2 1 362.385 0.392 10 0 FCAEML N#Cc1cc(F)c(S(=O)(=O)[N-][C@H](Cc2cnc[nH]2)C(=O)[O-])c(F)c1 ZINC000547546144 490312910 /nfs/dbraw/zinc/31/29/10/490312910.db2.gz STYHGXFADNUXQY-LLVKDONJSA-N -2 1 356.310 0.534 10 0 FCAEML O=C([O-])[C@@H](C[C@@H]1CCOC1)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000547558613 490318096 /nfs/dbraw/zinc/31/80/96/490318096.db2.gz NOHHJXKJKLRWAB-JGVFFNPUSA-N -2 1 350.374 0.814 10 0 FCAEML COC(=O)c1ccc(S(=O)(=O)[N-][C@H](C(=O)[O-])c2scnc2C)o1 ZINC000526059313 490670691 /nfs/dbraw/zinc/67/06/91/490670691.db2.gz BZYKPKZFZWZNEH-VIFPVBQESA-N -2 1 360.369 0.935 10 0 FCAEML C[N-]S(=O)(=O)c1cc(C(=O)N=c2nc(C3CCOCC3)[n-]s2)co1 ZINC000629102508 492578210 /nfs/dbraw/zinc/57/82/10/492578210.db2.gz ZGQUASKDZARBPR-UHFFFAOYSA-N -2 1 372.428 0.607 10 0 FCAEML O=C([O-])[C@H](Cc1c[nH]cn1)[N-]S(=O)(=O)c1ncccc1C(F)(F)F ZINC000650387504 492636921 /nfs/dbraw/zinc/63/69/21/492636921.db2.gz NTDZQHXLIYZGGT-VIFPVBQESA-N -2 1 364.305 0.798 10 0 FCAEML O=C([O-])Cn1cc(C[N-]S(=O)(=O)c2c(Cl)ccnc2Cl)nn1 ZINC000776627254 668280487 /nfs/dbraw/zinc/28/04/87/668280487.db2.gz HMVXBKFHBSUOBA-UHFFFAOYSA-N -2 1 366.186 0.543 10 0 FCAEML O=C([O-])[C@@H](Cc1ccc2c(c1)OCCCO2)[N-]S(=O)(=O)C(F)F ZINC000817420601 670012797 /nfs/dbraw/zinc/01/27/97/670012797.db2.gz XVMPDTWKPFIITP-SECBINFHSA-N -2 1 351.327 0.986 10 0 FCAEML COC(=O)c1c(F)ccc(S(=O)(=O)[N-][C@@H](CCF)C(=O)[O-])c1F ZINC000848680516 671290017 /nfs/dbraw/zinc/29/00/17/671290017.db2.gz IZCNYISJKFEWNZ-ZETCQYMHSA-N -2 1 355.290 0.843 10 0 FCAEML O=C([O-])[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)C1CCOCC1 ZINC000851699951 671460045 /nfs/dbraw/zinc/46/00/45/671460045.db2.gz JUJSNTZPMOXGBE-ZJUUUORDSA-N -2 1 352.309 0.536 10 0 FCAEML CO[C@H](C(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-])C1CCC1 ZINC000851703901 671462125 /nfs/dbraw/zinc/46/21/25/671462125.db2.gz QUWJFNWMSUZVCP-VWYCJHECSA-N -2 1 366.336 0.924 10 0 FCAEML COC[C@H](C)CC(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000851704551 671462355 /nfs/dbraw/zinc/46/23/55/671462355.db2.gz XXGJZUSZHMWLFW-YWVKMMECSA-N -2 1 354.325 0.782 10 0 FCAEML CCN(CC)C(=O)CN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852732532 671519980 /nfs/dbraw/zinc/51/99/80/671519980.db2.gz DIGQCUXEBSBJSG-ONGXEEELSA-N -2 1 353.341 0.451 10 0 FCAEML CC(C)(C)NC(=O)CN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC000852737163 671522242 /nfs/dbraw/zinc/52/22/42/671522242.db2.gz QYYURHKTWQVFOZ-WCBMZHEXSA-N -2 1 353.341 0.497 10 0 FCAEML O=C([O-])[C@@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1CC(=O)N1CCCCC1 ZINC000852738085 671522632 /nfs/dbraw/zinc/52/26/32/671522632.db2.gz XJAKJFAPXIZIBD-JQWIXIFHSA-N -2 1 365.352 0.595 10 0 FCAEML CN(CC1CC1)C(=O)CN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852738271 671522639 /nfs/dbraw/zinc/52/26/39/671522639.db2.gz XWMMNQDAYILSOM-JQWIXIFHSA-N -2 1 365.352 0.451 10 0 FCAEML CCCCNC(=O)CN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852738540 671522878 /nfs/dbraw/zinc/52/28/78/671522878.db2.gz ZYFAFDUYGBMRDC-ONGXEEELSA-N -2 1 353.341 0.499 10 0 FCAEML O=C([O-])[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)CCn1ccnc1 ZINC000852958819 671534248 /nfs/dbraw/zinc/53/42/48/671534248.db2.gz SYAFLCKAZAEORS-MWLCHTKSSA-N -2 1 362.308 0.396 10 0 FCAEML Cn1c(=O)c2ccc(C(=O)NC3(c4nn[n-]n4)CCCC3)cc2[n-]c1=S ZINC000735821440 1197890646 /nfs/dbraw/zinc/89/06/46/1197890646.db2.gz GONJTJLUSNUZSK-UHFFFAOYSA-N -2 1 371.426 0.935 10 0 FCAEML Cc1cc(C(=O)N2CC[C@H]3CC[C@@H](C2)[S@]3=O)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC001335347065 1259617917 /nfs/dbraw/zinc/61/79/17/1259617917.db2.gz LZLUTVFRLQJNQF-UWDMCFCBSA-N -2 1 362.411 0.870 10 0 FCAEML Cc1cc(C(=O)NCc2coc(CN(C)C)n2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC001636044341 1282455290 /nfs/dbraw/zinc/45/52/90/1282455290.db2.gz PHJFIDSAMIKQSH-UHFFFAOYSA-N -2 1 358.358 0.724 10 0 FCAEML CCn1c(=O)c2ccc(C(=O)N3CC[C@@H](c4nn[n-]n4)C3)cc2[n-]c1=S ZINC001643387820 1290883924 /nfs/dbraw/zinc/88/39/24/1290883924.db2.gz VZKHOMOFBRRDCM-SNVBAGLBSA-N -2 1 371.426 0.848 10 0 FCAEML O=C(Cn1c(=O)c2ccccc2[n-]c1=S)N1CC[C@@H](c2nn[n-]n2)C1 ZINC001175552807 850767296 /nfs/dbraw/zinc/76/72/96/850767296.db2.gz OANRFZULAWBQPW-SECBINFHSA-N -2 1 357.399 0.214 10 0 FCAEML Cc1cc(C(=O)NC[C@H]2CCCC[N@@H+]2CCO)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000452793720 249332708 /nfs/dbraw/zinc/33/27/08/249332708.db2.gz HQPQIFFAFJJZEE-LLVKDONJSA-N -2 1 361.402 0.321 10 0 FCAEML C[N-]S(=O)(=O)c1ccc(C(=O)NC[C@H](Cc2ccccc2)C(=O)[O-])o1 ZINC000262405835 488568945 /nfs/dbraw/zinc/56/89/45/488568945.db2.gz BOGNIAGPDHGSHG-LBPRGKRZSA-N -2 1 366.395 0.861 10 0 FCAEML O=C([O-])[C@H]([N-]S(=O)(=O)c1ncccc1C(F)(F)F)[C@H]1CCOC1 ZINC000650393674 492637563 /nfs/dbraw/zinc/63/75/63/492637563.db2.gz IRQFKEUHONYAPQ-IONNQARKSA-N -2 1 354.306 0.868 10 0 FCAEML O=C([O-])C[C@@H](C[N-]S(=O)(=O)c1ncccc1C(F)(F)F)C(=O)[O-] ZINC000650413060 492639139 /nfs/dbraw/zinc/63/91/39/492639139.db2.gz CURQJZZKLQUTID-LURJTMIESA-N -3 1 356.278 0.554 10 0 FCAEML Cc1cc(C(=O)N[C@@H]2CCN(C3CCC3)C2=O)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000629925793 492705514 /nfs/dbraw/zinc/70/55/14/492705514.db2.gz GHQMWEDJZAGUSY-SNVBAGLBSA-N -2 1 357.370 0.628 10 0 FCAEML COC(=O)c1coc(S(=O)(=O)[N-][C@@H](CC2(OC)CCC2)C(=O)[O-])c1 ZINC000593278413 546698951 /nfs/dbraw/zinc/69/89/51/546698951.db2.gz QHBVQSMNSBPNAX-JTQLQIEISA-N -2 1 361.372 0.757 10 0 FCAEML COC(=O)c1coc(S(=O)(=O)[N-][C@H](CC2CCOCC2)C(=O)[O-])c1 ZINC000776600034 668277159 /nfs/dbraw/zinc/27/71/59/668277159.db2.gz KNXTVKQORSDLHS-LLVKDONJSA-N -2 1 361.372 0.614 10 0 FCAEML COC(=O)c1cc(S(=O)(=O)[N-]CC[C@H](O)C(=O)[O-])c(F)cc1Cl ZINC000794757283 668994999 /nfs/dbraw/zinc/99/49/99/668994999.db2.gz MXURGTNHYLIGLO-VIFPVBQESA-N -2 1 369.754 0.380 10 0 FCAEML O=C([O-])[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)C1CCOCC1 ZINC000851699945 671460075 /nfs/dbraw/zinc/46/00/75/671460075.db2.gz JUJSNTZPMOXGBE-NXEZZACHSA-N -2 1 352.309 0.536 10 0 FCAEML CCC(=O)N[C@H](C)C(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC000851700472 671460188 /nfs/dbraw/zinc/46/01/88/671460188.db2.gz BSAJQVVGSABQJB-KHQFGBGNSA-N -2 1 367.324 0.024 10 0 FCAEML CCOCCOCC(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC000851701170 671460447 /nfs/dbraw/zinc/46/04/47/671460447.db2.gz FWFYSWUODQPGAU-GXSJLCMTSA-N -2 1 370.324 0.162 10 0 FCAEML CC(C)(C)C(=O)C(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852958071 671533805 /nfs/dbraw/zinc/53/38/05/671533805.db2.gz CGCZAKRUGCYPHP-YUMQZZPRSA-N -2 1 352.309 0.724 10 0 FCAEML Cc1cc(C(=O)N2C[C@@H](O)CC3(CCOCC3)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC001175500699 1206305107 /nfs/dbraw/zinc/30/51/07/1206305107.db2.gz CLRYQZCZNTUBFE-NSHDSACASA-N -2 1 374.397 0.748 10 0 FCAEML O=C([O-])[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1Cc1cn2cccnc2n1 ZINC000852733319 1209561481 /nfs/dbraw/zinc/56/14/81/1209561481.db2.gz OYIDPVIDJLHYHO-MNOVXSKESA-N -2 1 371.319 0.825 10 0 FCAEML O=C(Cn1c(=O)c2ccccc2[n-]c1=S)NC1(c2nn[n-]n2)CCCC1 ZINC000799634930 1221313426 /nfs/dbraw/zinc/31/34/26/1221313426.db2.gz KLXXXGIPGRWIDD-UHFFFAOYSA-N -2 1 371.426 0.784 10 0 FCAEML CO[C@@]1(C(=O)[O-])CCN(C(=O)Cc2c(C)nc(-c3cccnc3)[n-]c2=O)C1 ZINC001118914847 1221844275 /nfs/dbraw/zinc/84/42/75/1221844275.db2.gz RXJNCKLDFXDPGN-SFHVURJKSA-N -2 1 372.381 0.797 10 0 FCAEML Cc1cc(C(=O)N2CC[C@H]3CC[C@@H](C2)[S@@]3=O)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC001335347066 1259617984 /nfs/dbraw/zinc/61/79/84/1259617984.db2.gz LZLUTVFRLQJNQF-OSNSJERXSA-N -2 1 362.411 0.870 10 0 FCAEML O=C(NCc1n[nH]c(=O)[n-]1)c1ccc(I)cc1[O-] ZINC001545329492 1267611531 /nfs/dbraw/zinc/61/15/31/1267611531.db2.gz MJZQXRHGFCBCAS-UHFFFAOYSA-N -2 1 360.111 0.751 10 0 FCAEML COC[C@H](NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1)[C@@H]1CCCOC1 ZINC001634982244 1282369228 /nfs/dbraw/zinc/36/92/28/1282369228.db2.gz JVVSIBRZQWSSIC-PWSUYJOCSA-N -2 1 362.386 0.916 10 0 FCAEML COc1ccc(C(=O)N2CC[NH+]([C@@]3(C(=O)[O-])CCOC3)CC2)c(O)c1 ZINC001118914143 847633428 /nfs/dbraw/zinc/63/34/28/847633428.db2.gz PDNXQMSMRPHHRR-KRWDZBQOSA-N -2 1 350.371 0.402 10 0 FCAEML Cn1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)[O-])c(=O)n(C)c1=O ZINC000013307720 487562897 /nfs/dbraw/zinc/56/28/97/487562897.db2.gz AAIAKZSJGHTQTB-UHFFFAOYSA-N -2 1 373.774 0.236 10 0 FCAEML COCCN(Cc1ccnn1C)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000490464597 489768379 /nfs/dbraw/zinc/76/83/79/489768379.db2.gz PIIXXSDVZUQLCX-UHFFFAOYSA-N -2 1 372.385 0.767 10 0 FCAEML CS(=O)(=O)[N-]c1ccccc1C(=O)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000533113709 490177653 /nfs/dbraw/zinc/17/76/53/490177653.db2.gz LNXNTNZKBWXLRD-SNVBAGLBSA-N -2 1 350.404 0.591 10 0 FCAEML Cc1cc(C(=O)N(C)Cc2cnc(N(C)C)nc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000509451203 490429024 /nfs/dbraw/zinc/42/90/24/490429024.db2.gz NOKGMNWQJFJDHJ-UHFFFAOYSA-N -2 1 369.385 0.873 10 0 FCAEML COC(=O)[C@@](C)(CCF)NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000598285290 492093144 /nfs/dbraw/zinc/09/31/44/492093144.db2.gz UBHCCKHGEYFVIG-OAHLLOKOSA-N -2 1 352.322 0.766 10 0 FCAEML COC(=O)[C@@H]1CN(C(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)C[C@@H](C)O1 ZINC000600375520 492265095 /nfs/dbraw/zinc/26/50/95/492265095.db2.gz RNBZCLLFFKPMGT-SCZZXKLOSA-N -2 1 362.342 0.147 10 0 FCAEML C[C@@](CO)(C[N-]S(=O)(=O)c1ncccc1C(F)(F)F)CC(=O)[O-] ZINC000650418180 492640100 /nfs/dbraw/zinc/64/01/00/492640100.db2.gz CRQVKUMLOZSQFN-NSHDSACASA-N -2 1 356.322 0.852 10 0 FCAEML COC(=O)c1coc(S(=O)(=O)[N-][C@@H](C[C@@H](OC)C2CC2)C(=O)[O-])c1 ZINC000594575331 546803102 /nfs/dbraw/zinc/80/31/02/546803102.db2.gz BMHGBQSSIUGQOM-WDEREUQCSA-N -2 1 361.372 0.613 10 0 FCAEML COC(=O)c1cc(S(=O)(=O)[N-]C/C=C\C(=O)[O-])c(Br)o1 ZINC000788446556 668829020 /nfs/dbraw/zinc/82/90/20/668829020.db2.gz IUCZXOLFOBZVOY-IHWYPQMZSA-N -2 1 368.161 0.748 10 0 FCAEML CO[C@H](C[C@@H]([N-]S(=O)(=O)c1ncn(C)c1Cl)C(=O)[O-])C1CC1 ZINC000848683057 671290541 /nfs/dbraw/zinc/29/05/41/671290541.db2.gz NRAKPHKDQOQGCM-RKDXNWHRSA-N -2 1 351.812 0.620 10 0 FCAEML CO[C@@H](C[C@@H]([N-]S(=O)(=O)c1ncn(C)c1Cl)C(=O)[O-])C1CC1 ZINC000848683054 671290580 /nfs/dbraw/zinc/29/05/80/671290580.db2.gz NRAKPHKDQOQGCM-BDAKNGLRSA-N -2 1 351.812 0.620 10 0 FCAEML CCCC(=O)NCC(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000851701167 671460470 /nfs/dbraw/zinc/46/04/70/671460470.db2.gz FVODOHWKMHQUAU-KCJUWKMLSA-N -2 1 367.324 0.025 10 0 FCAEML O=C([O-])[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)CCn1ccnc1 ZINC000852958818 671533991 /nfs/dbraw/zinc/53/39/91/671533991.db2.gz SYAFLCKAZAEORS-KOLCDFICSA-N -2 1 362.308 0.396 10 0 FCAEML Cc1nc(S(=O)(=O)[N-][C@H](C)[C@H](C)C(=O)[O-])c(Br)n1C ZINC000388313979 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O=C([O-])[C@@H]1CC(=O)N(CC[N-]S(=O)(=O)c2c(F)cccc2Cl)C1 ZINC000574014790 491468990 /nfs/dbraw/zinc/46/89/90/491468990.db2.gz RBHVCAFRZQJZEN-MRVPVSSYSA-N -2 1 364.782 0.691 10 0 FCAEML O=S(=O)(CCCS(=O)(=O)[N-][C@H]1CCCC1(F)F)[N-]c1ccon1 ZINC000656382102 492619475 /nfs/dbraw/zinc/61/94/75/492619475.db2.gz XIZCMCVRRXJJBT-VIFPVBQESA-N -2 1 373.403 0.914 10 0 FCAEML O=C([O-])[C@@H](Cc1c[nH]cn1)[N-]S(=O)(=O)c1ncccc1C(F)(F)F ZINC000650387503 492636941 /nfs/dbraw/zinc/63/69/41/492636941.db2.gz NTDZQHXLIYZGGT-SECBINFHSA-N -2 1 364.305 0.798 10 0 FCAEML C[C@](C[N-]S(=O)(=O)c1ncccc1C(F)(F)F)(CC(=O)[O-])C(=O)[O-] ZINC000650410399 492638307 /nfs/dbraw/zinc/63/83/07/492638307.db2.gz PTZHLDQFVAMPCJ-LLVKDONJSA-N -3 1 370.305 0.944 10 0 FCAEML C[N-]S(=O)(=O)c1ccc(C(=O)N[C@H](C[C@H]2CCCOC2)C(=O)[O-])o1 ZINC000630271234 492734684 /nfs/dbraw/zinc/73/46/84/492734684.db2.gz DRDYUXLEBFSVQI-NXEZZACHSA-N -2 1 360.388 0.187 10 0 FCAEML CCOC(=O)c1ccc(S(=O)(=O)[N-][C@H](Cc2ccncc2)C(=O)[O-])o1 ZINC000593944906 546769267 /nfs/dbraw/zinc/76/92/67/546769267.db2.gz AOXPEOOZRKWJIB-LLVKDONJSA-N -2 1 368.367 0.826 10 0 FCAEML COC(=O)c1ccc(S(=O)(=O)[N-][C@H](C[C@H](OC)C2CC2)C(=O)[O-])o1 ZINC000594573414 546802231 /nfs/dbraw/zinc/80/22/31/546802231.db2.gz NVJZZDDXJUTEBV-KOLCDFICSA-N -2 1 361.372 0.613 10 0 FCAEML Cc1cc(C(=O)N(C)CC(C)(C)S(C)(=O)=O)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000764505585 667985516 /nfs/dbraw/zinc/98/55/16/667985516.db2.gz ZNEUHLDYWAOZMO-UHFFFAOYSA-N -2 1 368.415 0.640 10 0 FCAEML COC[C@@](C)(O)CC[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1F ZINC000840890753 670524151 /nfs/dbraw/zinc/52/41/51/670524151.db2.gz MNAMHUQHDOVGRF-ZDUSSCGKSA-N -2 1 353.343 0.729 10 0 FCAEML COC1(C[C@H]([N-]S(=O)(=O)c2ncn(C)c2Cl)C(=O)[O-])CCC1 ZINC000844826371 670948135 /nfs/dbraw/zinc/94/81/35/670948135.db2.gz QZPIPXDEDCEVIP-QMMMGPOBSA-N -2 1 351.812 0.764 10 0 FCAEML COCCCCC(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC000851700271 671460035 /nfs/dbraw/zinc/46/00/35/671460035.db2.gz AMMQDUKHRSPFLO-MWLCHTKSSA-N -2 1 354.325 0.926 10 0 FCAEML O=C([O-])[C@@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)CCn1cccn1 ZINC000851701010 671460485 /nfs/dbraw/zinc/46/04/85/671460485.db2.gz REAYMTSJVGFPNP-ONGXEEELSA-N -2 1 362.308 0.396 10 0 FCAEML CCCCOC(=O)CN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852732700 671520104 /nfs/dbraw/zinc/52/01/04/671520104.db2.gz GBSSJVXKELZDMV-ONGXEEELSA-N -2 1 354.325 0.926 10 0 FCAEML O=C([O-])[C@@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1CC(=O)NCC1CCC1 ZINC000852734372 671520674 /nfs/dbraw/zinc/52/06/74/671520674.db2.gz AJALHZPYJKNEGN-JQWIXIFHSA-N -2 1 365.352 0.499 10 0 FCAEML C[C@H](CN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-])CS(C)(=O)=O ZINC000852734581 671520825 /nfs/dbraw/zinc/52/08/25/671520825.db2.gz CHHFASCKFZRMGL-UTLUCORTSA-N -2 1 374.381 0.263 10 0 FCAEML O=C([O-])[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1CC(=O)N1CCCC1 ZINC000852736677 671521855 /nfs/dbraw/zinc/52/18/55/671521855.db2.gz NJEMGPMFMJJZEW-GXSJLCMTSA-N -2 1 351.325 0.205 10 0 FCAEML CC(C)[C@H](C)NC(=O)CN1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852736402 671521958 /nfs/dbraw/zinc/52/19/58/671521958.db2.gz MJXKKSISLVDLGD-UMNHJUIQSA-N -2 1 367.368 0.743 10 0 FCAEML O=C([O-])[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1CC(=O)NC1CCCC1 ZINC000852737803 671522288 /nfs/dbraw/zinc/52/22/88/671522288.db2.gz VOZQCXAFPDJRGV-ZYHUDNBSSA-N -2 1 365.352 0.641 10 0 FCAEML CCCCNC(=O)CN1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852738538 671522829 /nfs/dbraw/zinc/52/28/29/671522829.db2.gz ZYFAFDUYGBMRDC-KOLCDFICSA-N -2 1 353.341 0.499 10 0 FCAEML CO[C@]1(C(=O)[O-])CCN(C(=O)Cc2c(C)nc(-c3cccnc3)[n-]c2=O)C1 ZINC001118914843 1221844405 /nfs/dbraw/zinc/84/44/05/1221844405.db2.gz RXJNCKLDFXDPGN-GOSISDBHSA-N -2 1 372.381 0.797 10 0 FCAEML Cc1cc(C(=O)N(C)[C@H]2CCN3CCO[C@H]2C3)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC001556735870 1268889735 /nfs/dbraw/zinc/88/97/35/1268889735.db2.gz RXEPJQVGSWOEDM-RYUDHWBXSA-N -2 1 359.386 0.290 10 0 FCAEML Cc1nc(S(=O)(=O)[N-][C@@H](C)[C@@H](C)C(=O)[O-])c(Br)n1C ZINC000388313983 836055670 /nfs/dbraw/zinc/05/56/70/836055670.db2.gz KFKKWUUUGXUZNV-RITPCOANSA-N -2 1 354.226 0.879 10 0 FCAEML O=C([O-])[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C[C@@H]1CCS(=O)(=O)C1 ZINC001327913821 871136150 /nfs/dbraw/zinc/13/61/50/871136150.db2.gz SDDGIUCQABJWRN-AEJSXWLSSA-N -2 1 372.365 0.017 10 0 FCAEML CCS(=O)(=O)c1ccc(C(=O)[O-])c([N-]S(=O)(=O)[C@H](C)COC)c1 ZINC000274953808 211936840 /nfs/dbraw/zinc/93/68/40/211936840.db2.gz GULQVXUEUKTRHK-SECBINFHSA-N -2 1 365.429 0.955 10 0 FCAEML Cc1cc(C(=O)NC[C@@H]2CCCC[N@@H+]2CCO)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000452793721 249332094 /nfs/dbraw/zinc/33/20/94/249332094.db2.gz HQPQIFFAFJJZEE-NSHDSACASA-N -2 1 361.402 0.321 10 0 FCAEML C[N-]S(=O)(=O)c1ccc(C(=O)NC[C@@H](Cc2ccccc2)C(=O)[O-])o1 ZINC000262405834 488568999 /nfs/dbraw/zinc/56/89/99/488568999.db2.gz BOGNIAGPDHGSHG-GFCCVEGCSA-N -2 1 366.395 0.861 10 0 FCAEML O=C([O-])c1cc(F)c(F)c(S(=O)(=O)[N-]CCCN2CCCC2=O)c1 ZINC000273686495 488667079 /nfs/dbraw/zinc/66/70/79/488667079.db2.gz AOSRYYYFWGMOJK-UHFFFAOYSA-N -2 1 362.354 0.954 10 0 FCAEML Cc1cc(C(=O)N2CC[C@](O)(C(F)(F)F)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000266823666 488734391 /nfs/dbraw/zinc/73/43/91/488734391.db2.gz GIYLGGIFHXUBJA-CYBMUJFWSA-N -2 1 358.276 0.884 10 0 FCAEML CCOC(=O)c1ccc(S(=O)(=O)[N-][C@H](C[C@@H]2CCOC2)C(=O)[O-])o1 ZINC000548532107 490497798 /nfs/dbraw/zinc/49/77/98/490497798.db2.gz GIOXOAIMINIBKZ-VHSXEESVSA-N -2 1 361.372 0.614 10 0 FCAEML O=C([O-])Cn1cc(C[N-]S(=O)(=O)c2cc(F)c(F)cc2F)nn1 ZINC000582395615 491810752 /nfs/dbraw/zinc/81/07/52/491810752.db2.gz XFVWHZNPJGODQP-UHFFFAOYSA-N -2 1 350.278 0.259 10 0 FCAEML COC(=O)[C@](C)(CCF)NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000598285289 492093090 /nfs/dbraw/zinc/09/30/90/492093090.db2.gz UBHCCKHGEYFVIG-HNNXBMFYSA-N -2 1 352.322 0.766 10 0 FCAEML CCC[C@@H](O)[C@H]([N-]S(=O)(=O)c1c(F)cc(OC)cc1F)C(=O)[O-] ZINC000681578527 493189381 /nfs/dbraw/zinc/18/93/81/493189381.db2.gz DGZNUTPZOBPTFK-MNOVXSKESA-N -2 1 353.343 0.866 10 0 FCAEML C[N-]S(=O)(=O)c1ccc(C(=O)N2CC3(CCC3)[C@](F)(C(=O)[O-])C2)o1 ZINC000851611552 671450289 /nfs/dbraw/zinc/45/02/89/671450289.db2.gz PXMQLWMTDLTQOS-CQSZACIVSA-N -2 1 360.363 0.607 10 0 FCAEML COCCCCC(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC000851700268 671460047 /nfs/dbraw/zinc/46/00/47/671460047.db2.gz AMMQDUKHRSPFLO-GXSJLCMTSA-N -2 1 354.325 0.926 10 0 FCAEML C[C@H](OCC1CC1)C(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC000851700616 671460256 /nfs/dbraw/zinc/46/02/56/671460256.db2.gz CHEFHFDUUMQTMN-JMJZKYOTSA-N -2 1 366.336 0.924 10 0 FCAEML Cn1nccc1CC(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000851702870 671461563 /nfs/dbraw/zinc/46/15/63/671461563.db2.gz NCJIJZBDUINNOJ-KOLCDFICSA-N -2 1 362.308 0.085 10 0 FCAEML CC(C)S(=O)(=O)CCN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC000852734441 671520679 /nfs/dbraw/zinc/52/06/79/671520679.db2.gz BGBCJZGHKOFYEM-VHSXEESVSA-N -2 1 374.381 0.406 10 0 FCAEML CC(C)CNC(=O)CN1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852734401 671520848 /nfs/dbraw/zinc/52/08/48/671520848.db2.gz ASVZJCHYPLOYBX-KOLCDFICSA-N -2 1 353.341 0.355 10 0 FCAEML Cn1c(=O)c2ccc(C(=O)N3CCC[C@H](c4nn[n-]n4)C3)cc2[n-]c1=S ZINC000752911267 1220083882 /nfs/dbraw/zinc/08/38/82/1220083882.db2.gz HURQDQWFUSUOFY-JTQLQIEISA-N -2 1 371.426 0.755 10 0 FCAEML Cc1cc(C(=O)NC[C@H]2CN(C3CC3)C(=O)O2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000847272806 1245332562 /nfs/dbraw/zinc/33/25/62/1245332562.db2.gz ORBMFOFKZMISPD-VIFPVBQESA-N -2 1 359.342 0.457 10 0 FCAEML CO[C@@]1(CNC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)CCSC1 ZINC001558453488 1269094697 /nfs/dbraw/zinc/09/46/97/1269094697.db2.gz ODMWJRJMNJCOSL-OAHLLOKOSA-N -2 1 350.400 0.996 10 0 FCAEML C[C@H](CO[N-]C(=O)CNC(=O)c1ncccc1[O-])NC(=O)OC(C)(C)C ZINC001566455644 1269645098 /nfs/dbraw/zinc/64/50/98/1269645098.db2.gz STFYGXRCPGLJIG-SNVBAGLBSA-N -2 1 368.390 0.478 10 0 FCAEML O=C(NC(CO)CO)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000436975623 248056472 /nfs/dbraw/zinc/05/64/72/248056472.db2.gz LUEYZXUXFHZWOQ-UHFFFAOYSA-N -2 1 372.424 0.338 10 0 FCAEML NC(=O)C[C@@H]([N-]S(=O)(=O)c1sccc1Br)C(=O)[O-] ZINC000042350808 487862223 /nfs/dbraw/zinc/86/22/23/487862223.db2.gz DALLSMYBNRUIKU-RXMQYKEDSA-N -2 1 357.207 0.118 10 0 FCAEML Cc1nn(C)c(C)c1CCNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000173912681 488846171 /nfs/dbraw/zinc/84/61/71/488846171.db2.gz GIEVJMWCJHPIRM-UHFFFAOYSA-N -2 1 356.386 0.655 10 0 FCAEML O=C([O-])[C@H](Cc1c[nH]cn1)[N-]S(=O)(=O)c1ccc(Br)o1 ZINC000548538352 490500459 /nfs/dbraw/zinc/50/04/59/490500459.db2.gz WVWGQSKCSBPASF-ZETCQYMHSA-N -2 1 364.177 0.739 10 0 FCAEML Cc1cc(C(=O)N2CC[C@H](Cn3ccnn3)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000617262166 492161566 /nfs/dbraw/zinc/16/15/66/492161566.db2.gz ZJIIBAATUXDSOI-JTQLQIEISA-N -2 1 355.358 0.498 10 0 FCAEML CO[C@]1(C(=O)[O-])CCN(C(=O)c2ccc(S(=O)(=O)[N-]C(C)(C)C)o2)C1 ZINC000630252057 492733373 /nfs/dbraw/zinc/73/33/73/492733373.db2.gz 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O=C([O-])[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)CCn1cccn1 ZINC000851701009 671460494 /nfs/dbraw/zinc/46/04/94/671460494.db2.gz REAYMTSJVGFPNP-MWLCHTKSSA-N -2 1 362.308 0.396 10 0 FCAEML CN(CC1CC1)C(=O)CN1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852738272 671522602 /nfs/dbraw/zinc/52/26/02/671522602.db2.gz XWMMNQDAYILSOM-PWSUYJOCSA-N -2 1 365.352 0.451 10 0 FCAEML CCC(C)(C)NC(=O)CN1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852738008 671522642 /nfs/dbraw/zinc/52/26/42/671522642.db2.gz WKJUZJXYKLVRQT-KOLCDFICSA-N -2 1 367.368 0.887 10 0 FCAEML C[C@@H](CN(C)C(=O)c1ccc(C[N-]C(=O)C(F)(F)F)o1)c1nn[n-]n1 ZINC000860786027 671916408 /nfs/dbraw/zinc/91/64/08/671916408.db2.gz RHYJHCOIUBVTHY-ZETCQYMHSA-N -2 1 360.296 0.847 10 0 FCAEML CO[N-]C(=O)CNC(=O)N1CC[C@H](C)[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C ZINC000927213521 673856071 /nfs/dbraw/zinc/85/60/71/673856071.db2.gz AUQJMZMCWMSQHZ-NRPADANISA-N -2 1 354.329 0.151 10 0 FCAEML CO[N-]C(=O)CNC(=O)c1ccc(I)cc1[O-] ZINC001648138722 1291105317 /nfs/dbraw/zinc/10/53/17/1291105317.db2.gz HXOAVCAHUNPXNF-UHFFFAOYSA-N -2 1 350.112 0.404 10 0 FCAEML