smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc(S(=O)(=O)[N-]c2cccc(F)c2O)c1 ZINC000707900212 803080599 /nfs/dbraw/zinc/08/05/99/803080599.db2.gz OJGSLXSMEGYAEG-UHFFFAOYSA-N -1 0 292.291 2.204 20 30 CEEDRM C#C[C@@H]1CCCN(c2ccc([N+](=O)[O-])c(C(=O)[O-])c2)C1 ZINC000692368582 803126408 /nfs/dbraw/zinc/12/64/08/803126408.db2.gz UWCUJIDKODBPLA-SNVBAGLBSA-N -1 0 274.276 2.143 20 30 CEEDRM CC[C@]1(C(=O)[O-])CCCN(c2nccc(C)c2C#N)C1 ZINC000135047047 803136662 /nfs/dbraw/zinc/13/66/62/803136662.db2.gz IHPBYFHKXKWMJR-HNNXBMFYSA-N -1 0 273.336 2.343 20 30 CEEDRM N#CCCNC(=O)c1c([O-])cc(Cl)cc1Cl ZINC000335411824 804027107 /nfs/dbraw/zinc/02/71/07/804027107.db2.gz KOOMGULHECTJIS-UHFFFAOYSA-N -1 0 259.092 2.342 20 30 CEEDRM CCC#C[C@H](C)OCCc1ccc(S(=O)(=O)[O-])cc1 ZINC001224903639 807014560 /nfs/dbraw/zinc/01/45/60/807014560.db2.gz SKYZVWMHMSTFCB-LBPRGKRZSA-N -1 0 282.361 2.294 20 30 CEEDRM C=CC[C@@H](NC(=O)NCc1ccc(C(C)(C)C)o1)C(=O)[O-] ZINC001118979520 815060336 /nfs/dbraw/zinc/06/03/36/815060336.db2.gz KTECFJYRDOHJJM-LLVKDONJSA-N -1 0 294.351 2.406 20 30 CEEDRM C[C@H](Oc1[n-]c(=O)c(F)cc1C#N)c1ncccc1F ZINC001226008110 805431578 /nfs/dbraw/zinc/43/15/78/805431578.db2.gz DATLMZREFFKZQJ-ZETCQYMHSA-N -1 0 277.230 2.472 20 30 CEEDRM COC[C@H](C)OC[C@@H](C)Oc1cc(O)cc(C#N)c1 ZINC001234144020 807545492 /nfs/dbraw/zinc/54/54/92/807545492.db2.gz ILDBAGHALMFQFO-WDEREUQCSA-N -1 0 265.309 2.083 20 30 CEEDRM C=CC[C@@H](NC(=O)CC(C)(C)CC(F)F)C(=O)[O-] ZINC001119579439 815132711 /nfs/dbraw/zinc/13/27/11/815132711.db2.gz CNXUHZNAXXVZMM-MRVPVSSYSA-N -1 0 263.284 2.203 20 30 CEEDRM C=CCCCC(=O)[N-]S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000176511219 807637856 /nfs/dbraw/zinc/63/78/56/807637856.db2.gz USBWKQOAECGUMP-UHFFFAOYSA-N -1 0 295.360 2.050 20 30 CEEDRM Cc1cc(C(C#N)=C([O-])c2coc(C3CC3)n2)nc(C)n1 ZINC000670115524 807688762 /nfs/dbraw/zinc/68/87/62/807688762.db2.gz PUOUBUMNUIBIRB-NSHDSACASA-N -1 0 282.303 2.449 20 30 CEEDRM C=CC[C@H](NC(=O)NCC1CCC=CCC1)C(=O)[O-] ZINC001119715317 815153335 /nfs/dbraw/zinc/15/33/35/815153335.db2.gz RIXSIAYNLVMPAI-LBPRGKRZSA-N -1 0 266.341 2.061 20 30 CEEDRM Cc1ccc(C([O-])=C(C#N)C(=O)NC(C)C)cc1C ZINC000130548650 807957514 /nfs/dbraw/zinc/95/75/14/807957514.db2.gz AURDKXNIGCPNEB-ZDUSSCGKSA-N -1 0 258.321 2.151 20 30 CEEDRM COc1nc(C)nc(-c2c(F)ccc(C)c2[O-])c1C#N ZINC001236394416 808088925 /nfs/dbraw/zinc/08/89/25/808088925.db2.gz XYASZPUMOGYTTE-UHFFFAOYSA-N -1 0 273.267 2.485 20 30 CEEDRM Cc1cnc(C#N)c(-c2cc(F)c(C(=O)[O-])c(F)c2)n1 ZINC001239339514 808588226 /nfs/dbraw/zinc/58/82/26/808588226.db2.gz CSVXKTUAHIUHJL-UHFFFAOYSA-N -1 0 275.214 2.300 20 30 CEEDRM C#CC[C@@H](NC(=O)Nc1cccc(SCC)c1)C(=O)[O-] ZINC000690223367 808740316 /nfs/dbraw/zinc/74/03/16/808740316.db2.gz QPGWDJLCXAJUHT-GFCCVEGCSA-N -1 0 292.360 2.397 20 30 CEEDRM N#CC(C(=O)NC1CCCC1)=C([O-])c1cccs1 ZINC000119696825 810784139 /nfs/dbraw/zinc/78/41/39/810784139.db2.gz NIDIIBYXYGEXHL-SNVBAGLBSA-N -1 0 262.334 2.129 20 30 CEEDRM C=C1CCC(CNC(=O)CCCCC(=O)[O-])CC1 ZINC000724451202 811043430 /nfs/dbraw/zinc/04/34/30/811043430.db2.gz GWGKCZBQQRNYRD-UHFFFAOYSA-N -1 0 253.342 2.494 20 30 CEEDRM CCOc1nc(C([O-])=C(C#N)c2cccc(F)n2)co1 ZINC001122640427 815433813 /nfs/dbraw/zinc/43/38/13/815433813.db2.gz DIMCVJYOKJEHGP-QMMMGPOBSA-N -1 0 275.239 2.097 20 30 CEEDRM Cc1cn2ccnc(C([O-])=C(C#N)c3cccc(F)n3)c2n1 ZINC001122721412 815439317 /nfs/dbraw/zinc/43/93/17/815439317.db2.gz URRFETDGFSCDNH-JTQLQIEISA-N -1 0 295.277 2.062 20 30 CEEDRM Cc1ccc(NC=CC(=O)C(F)(F)F)cc1-c1nn[nH]n1 ZINC001169481203 811527628 /nfs/dbraw/zinc/52/76/28/811527628.db2.gz XCQIBUBGYYFKRQ-SNAWJCMRSA-N -1 0 297.240 2.232 20 30 CEEDRM C=C(C)[C@@H](CC(=O)Nc1cc(C(=O)[O-])cnc1C)OCC ZINC001123388366 815514581 /nfs/dbraw/zinc/51/45/81/815514581.db2.gz BTRCSOTZVCFZGD-CYBMUJFWSA-N -1 0 292.335 2.398 20 30 CEEDRM C#CCO[N-]C(=O)CSc1cccc(C(F)(F)F)c1 ZINC000812785511 813071285 /nfs/dbraw/zinc/07/12/85/813071285.db2.gz UOEFFZPUBMCIOW-UHFFFAOYSA-N -1 0 289.278 2.479 20 30 CEEDRM C#CCO[N-]C(=O)[C@H](C)Oc1ccc(Cl)c(C)c1 ZINC000812785445 813071491 /nfs/dbraw/zinc/07/14/91/813071491.db2.gz QNTSRLONGQHGLA-JTQLQIEISA-N -1 0 267.712 2.097 20 30 CEEDRM C#CCO[N-]C(=O)[C@H](CC)O[C@H]1CCC[C@H](C)C1 ZINC000812785520 813071559 /nfs/dbraw/zinc/07/15/59/813071559.db2.gz UVPHBCCVIBSVFH-AVGNSLFASA-N -1 0 253.342 2.041 20 30 CEEDRM CNC(=O)C(C#N)=C([O-])c1sc(-c2ccccc2)nc1C ZINC000133313711 813081267 /nfs/dbraw/zinc/08/12/67/813081267.db2.gz BWJRVISEPFRBGE-NSHDSACASA-N -1 0 299.355 2.187 20 30 CEEDRM C#CC[C@@H](NC(=O)c1ccccc1C(C)(C)C)C(=O)[O-] ZINC000149720588 813251129 /nfs/dbraw/zinc/25/11/29/813251129.db2.gz MGUIVGBSZWHZAZ-CYBMUJFWSA-N -1 0 273.332 2.190 20 30 CEEDRM C=CCC[C@H](NC(=O)NCCSC(C)(C)C)C(=O)[O-] ZINC000398221649 813663422 /nfs/dbraw/zinc/66/34/22/813663422.db2.gz WGWSYBOPBYCAFW-JTQLQIEISA-N -1 0 288.413 2.237 20 30 CEEDRM Cc1cccc2oc(C(=O)Nc3nc(C#N)c(C#N)[n-]3)cc21 ZINC001143815222 813881354 /nfs/dbraw/zinc/88/13/54/813881354.db2.gz QCIUEVFWKGNAFB-UHFFFAOYSA-N -1 0 291.270 2.460 20 30 CEEDRM Cc1ncnc(C(=O)Nc2cc(C#N)c(F)cc2[O-])c1C ZINC001147070827 814380379 /nfs/dbraw/zinc/38/03/79/814380379.db2.gz RUZKLKFZGOOWJG-UHFFFAOYSA-N -1 0 286.266 2.062 20 30 CEEDRM C=CC[C@H](NC(=O)c1cc2cccc(OC)c2o1)C(=O)[O-] ZINC001116917795 814891546 /nfs/dbraw/zinc/89/15/46/814891546.db2.gz QWWCKAXTAPLVTB-JTQLQIEISA-N -1 0 289.287 2.201 20 30 CEEDRM CCCCCCCCNC(=O)c1c[n-]ncc1=O ZINC001137583225 815648227 /nfs/dbraw/zinc/64/82/27/815648227.db2.gz APBLLYPPNURNGE-UHFFFAOYSA-N -1 0 251.330 2.273 20 30 CEEDRM COc1nc(Nc2ccc(Cl)c(C#N)c2)cc(=O)[n-]1 ZINC001174401626 815980631 /nfs/dbraw/zinc/98/06/31/815980631.db2.gz KETKVNCSSXWKBL-UHFFFAOYSA-N -1 0 276.683 2.459 20 30 CEEDRM C#Cc1cc(Nc2cccc(C=CC(=O)[O-])c2)ccn1 ZINC001174495143 816008966 /nfs/dbraw/zinc/00/89/66/816008966.db2.gz LUUHVFCNRLQZPV-VOTSOKGWSA-N -1 0 264.284 2.326 20 30 CEEDRM C=CC[C@@H](NC(=O)[C@@H]1CCCCC1(C)C)C(=O)[O-] ZINC000226514941 816115865 /nfs/dbraw/zinc/11/58/65/816115865.db2.gz IHZJMESJJNIDSX-WDEREUQCSA-N -1 0 253.342 2.348 20 30 CEEDRM N#Cc1c([O-])csc1Nc1cnc2n[nH]cc2c1 ZINC001175404019 816189864 /nfs/dbraw/zinc/18/98/64/816189864.db2.gz UUCCEQKMUWTARX-UHFFFAOYSA-N -1 0 257.278 2.340 20 30 CEEDRM Cc1ncc(C#N)cc1Nc1cncc(C(=O)[O-])c1 ZINC001175840713 816288435 /nfs/dbraw/zinc/28/84/35/816288435.db2.gz UONFHUQBYLZDEJ-UHFFFAOYSA-N -1 0 254.249 2.099 20 30 CEEDRM N#Cc1ccc(Nc2cncc(C(=O)[O-])c2)c(O)c1 ZINC001175842335 816289726 /nfs/dbraw/zinc/28/97/26/816289726.db2.gz BFSXFOWMVSYOFI-UHFFFAOYSA-N -1 0 255.233 2.101 20 30 CEEDRM C=CCn1cc(Nc2cccc(S(=O)(=O)[O-])c2)cn1 ZINC001176544853 816428528 /nfs/dbraw/zinc/42/85/28/816428528.db2.gz HYEVPJZUZMQLMH-UHFFFAOYSA-N -1 0 279.321 2.059 20 30 CEEDRM Cn1cnc(C#N)c1Nc1ccc(C2(C(=O)[O-])CC2)cc1 ZINC001176586775 816436388 /nfs/dbraw/zinc/43/63/88/816436388.db2.gz OCZDSKWDJMWQGX-UHFFFAOYSA-N -1 0 282.303 2.152 20 30 CEEDRM C=C(CNC(=O)c1ccc2oc(=O)nc-2[n-]1)c1ccccc1 ZINC001141792235 816588982 /nfs/dbraw/zinc/58/89/82/816588982.db2.gz SQBIVBYYBZMQEW-UHFFFAOYSA-N -1 0 295.298 2.372 20 30 CEEDRM N#Cc1cc(NC(=O)[C@@H]2CC23CCOCC3)c([O-])cc1F ZINC001179317514 816852813 /nfs/dbraw/zinc/85/28/13/816852813.db2.gz NFTNXKSKVKXLMS-JTQLQIEISA-N -1 0 290.294 2.158 20 30 CEEDRM C=CC[C@@H](NC(=O)NCCC1=CCCCC1)C(=O)[O-] ZINC000236434432 816867827 /nfs/dbraw/zinc/86/78/27/816867827.db2.gz ZHJKLPMPOUZAMO-GFCCVEGCSA-N -1 0 266.341 2.205 20 30 CEEDRM C=C(C)CNS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000122664781 365631349 /nfs/dbraw/zinc/63/13/49/365631349.db2.gz ZMHCORCCZSWGTB-UHFFFAOYSA-N -1 0 290.728 2.103 20 30 CEEDRM CN(C(=O)c1s[n-]c(=O)c1Cl)[C@@H]1CCC[C@H]1C#N ZINC000601818081 346908369 /nfs/dbraw/zinc/90/83/69/346908369.db2.gz MZXMBHFFFCOVTC-NKWVEPMBSA-N -1 0 285.756 2.266 20 30 CEEDRM CC(C)(C)c1nc(=NC(=O)NC[C@@H]2CCCCO2)s[n-]1 ZINC000329326917 539237265 /nfs/dbraw/zinc/23/72/65/539237265.db2.gz JPWQTZMZDAPNGZ-VIFPVBQESA-N -1 0 298.412 2.153 20 30 CEEDRM CC(C)c1cc([N-]S(=O)(=O)c2cccc(C#N)c2)n[nH]1 ZINC000126155430 365700467 /nfs/dbraw/zinc/70/04/67/365700467.db2.gz WCIJDGZVPXHDBE-UHFFFAOYSA-N -1 0 290.348 2.206 20 30 CEEDRM Cc1[n-]n(-c2ncccc2Cl)c(=O)c1CCC#N ZINC000601933049 346930190 /nfs/dbraw/zinc/93/01/90/346930190.db2.gz AHNRVTYSFFQEKJ-VIFPVBQESA-N -1 0 262.700 2.377 20 30 CEEDRM C=CCCO[C@H](C)C(=O)N[C@H](CC(=O)[O-])c1cccs1 ZINC000237411892 539310053 /nfs/dbraw/zinc/31/00/53/539310053.db2.gz IWNVZPTXMLSXMM-GHMZBOCLSA-N -1 0 297.376 2.361 20 30 CEEDRM N#Cc1cccc(Cn2[n-]c(C(F)(F)F)cc2=O)c1 ZINC000601943605 346936005 /nfs/dbraw/zinc/93/60/05/346936005.db2.gz GUZKKFNHQTWVAS-UHFFFAOYSA-N -1 0 267.210 2.209 20 30 CEEDRM C[C@H]1CCc2c1[n-]n(Cc1ccc(C#N)cc1)c2=O ZINC000601944993 346937631 /nfs/dbraw/zinc/93/76/31/346937631.db2.gz KCCWGSUYASAYNA-GXFFZTMASA-N -1 0 253.305 2.303 20 30 CEEDRM N#Cc1cc(F)cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])c1 ZINC000601993920 346952006 /nfs/dbraw/zinc/95/20/06/346952006.db2.gz PDBYEOYGWASXAE-QWHCGFSZSA-N -1 0 288.278 2.303 20 30 CEEDRM Cc1cc(C#N)cc(NC(=O)[C@@H](C)S[C@H](C)C(=O)[O-])c1 ZINC000601997080 346953207 /nfs/dbraw/zinc/95/32/07/346953207.db2.gz FUQNDTIUVSHCLP-NXEZZACHSA-N -1 0 292.360 2.400 20 30 CEEDRM CCC1(CNC(=O)c2cc(C#N)c(SC)[n-]c2=O)CC1 ZINC000078246408 343943943 /nfs/dbraw/zinc/94/39/43/343943943.db2.gz CLMBYROFRGTQPJ-UHFFFAOYSA-N -1 0 291.376 2.301 20 30 CEEDRM N#Cc1cccc(NCCCCC(=O)[O-])c1[N+](=O)[O-] ZINC000125776843 344320215 /nfs/dbraw/zinc/32/02/15/344320215.db2.gz QHWXWPDPCCXBLX-UHFFFAOYSA-N -1 0 263.253 2.133 20 30 CEEDRM N#Cc1cc(N[C@H]2CC[C@@H](C(=O)[O-])C2)ccc1[N+](=O)[O-] ZINC000127746413 344331891 /nfs/dbraw/zinc/33/18/91/344331891.db2.gz QENHRBJEQLZHHJ-SCZZXKLOSA-N -1 0 275.264 2.132 20 30 CEEDRM C=CCCCN(C)S(=O)(=O)c1ccsc1C(=O)[O-] ZINC000135970317 344383684 /nfs/dbraw/zinc/38/36/84/344383684.db2.gz UWOJOEXWZAXUOO-UHFFFAOYSA-N -1 0 289.378 2.033 20 30 CEEDRM Cc1cc(C)c(C#N)c(NCC2(C(=O)[O-])CCC2)n1 ZINC000138546577 344390329 /nfs/dbraw/zinc/39/03/29/344390329.db2.gz LHUMMCCBKCAUJZ-UHFFFAOYSA-N -1 0 259.309 2.237 20 30 CEEDRM Cc1c(C(=O)[O-])oc2c1C(=O)/C(=C\c1ccnn1C)CC2 ZINC000141561534 344401497 /nfs/dbraw/zinc/40/14/97/344401497.db2.gz UBKQRLMVJWMTLD-CLFYSBASSA-N -1 0 286.287 2.232 20 30 CEEDRM C[C@H](CNc1cccc(Br)c1C#N)C(=O)[O-] ZINC000164976298 344473338 /nfs/dbraw/zinc/47/33/38/344473338.db2.gz PNMIWDWCSLOFGE-SSDOTTSWSA-N -1 0 283.125 2.453 20 30 CEEDRM N#Cc1ccc(NCC2(C(=O)[O-])CCC2)cc1[N+](=O)[O-] ZINC000166682344 344476332 /nfs/dbraw/zinc/47/63/32/344476332.db2.gz PZZNAWNGHKPRCO-UHFFFAOYSA-N -1 0 275.264 2.133 20 30 CEEDRM Cc1ccc(C#N)cc1NC(=O)N(C)CCCC(=O)[O-] ZINC000050430830 362420551 /nfs/dbraw/zinc/42/05/51/362420551.db2.gz UNDZSJJEKLVPLJ-UHFFFAOYSA-N -1 0 275.308 2.195 20 30 CEEDRM N#Cc1cccc(C(=O)Nc2ccccc2CC(=O)[O-])c1 ZINC000053200108 362485890 /nfs/dbraw/zinc/48/58/90/362485890.db2.gz PXLMCWLIZFUBML-UHFFFAOYSA-N -1 0 280.283 2.438 20 30 CEEDRM C=CCO[N-]C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C ZINC000496522599 344923358 /nfs/dbraw/zinc/92/33/58/344923358.db2.gz BRQZNQDCJRAIEP-LLVKDONJSA-N -1 0 284.356 2.010 20 30 CEEDRM CN=c1[n-]nc(Sc2nc(C#N)c(Cl)s2)s1 ZINC000590572882 345146934 /nfs/dbraw/zinc/14/69/34/345146934.db2.gz QYMYZWVZZSUSCF-UHFFFAOYSA-N -1 0 289.798 2.134 20 30 CEEDRM Cc1c(C#N)c(=NC(=O)[C@@H](C)CC2CCCC2)[n-]n1C ZINC000592645010 345379308 /nfs/dbraw/zinc/37/93/08/345379308.db2.gz BQHYFHBPTWPRHC-JTQLQIEISA-N -1 0 274.368 2.177 20 30 CEEDRM C=CCCSCCNc1nccc(C(=O)[O-])c1[N+](=O)[O-] ZINC000594735036 345681720 /nfs/dbraw/zinc/68/17/20/345681720.db2.gz GDGVCEIPEKTUNR-UHFFFAOYSA-N -1 0 297.336 2.409 20 30 CEEDRM N#CC1(CNC(=O)[C@H](C(=O)[O-])C2CCCC2)CCCCC1 ZINC000594748842 345685199 /nfs/dbraw/zinc/68/51/99/345685199.db2.gz NESMGXXGSRXKBD-CYBMUJFWSA-N -1 0 292.379 2.468 20 30 CEEDRM COc1ccc(-c2cnn([C@H](C)CC(=O)[O-])c2)c(C#N)c1 ZINC000594872122 345692539 /nfs/dbraw/zinc/69/25/39/345692539.db2.gz 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-1 0 291.351 2.261 20 30 CEEDRM C#CCCCCCC(=O)N[C@@](C)(CCC)C(=O)[O-] ZINC000833361585 605584787 /nfs/dbraw/zinc/58/47/87/605584787.db2.gz BSFFISXGHFQMER-AWEZNQCLSA-N -1 0 253.342 2.330 20 30 CEEDRM CC(=[NH+][N-]c1cccc(C(=O)[O-])c1)c1csc(N)n1 ZINC000812374444 605593141 /nfs/dbraw/zinc/59/31/41/605593141.db2.gz BDARPFIQCMXOEA-UHFFFAOYSA-N -1 0 276.321 2.260 20 30 CEEDRM CN(CCCC(=O)OCc1ccc(CC#N)cc1)C(=O)[O-] ZINC000833872461 605639933 /nfs/dbraw/zinc/63/99/33/605639933.db2.gz KUNARCACFYDKJP-UHFFFAOYSA-N -1 0 290.319 2.186 20 30 CEEDRM O=C([O-])N[C@@H]1CCN(CC#Cc2cccc(Cl)c2)C1 ZINC000834183959 605669667 /nfs/dbraw/zinc/66/96/67/605669667.db2.gz RKVZXHVYWBVVBY-CYBMUJFWSA-N -1 0 278.739 2.033 20 30 CEEDRM N#C[C@H]1CN(C(=O)[O-])C[C@@H]1NCc1cc2ccccc2o1 ZINC000833967423 605687983 /nfs/dbraw/zinc/68/79/83/605687983.db2.gz QZTOAVPTYWOFOF-AAEUAGOBSA-N -1 0 285.303 2.024 20 30 CEEDRM N#CC1(COC(=O)[C@H]2CC[C@@H](NC(=O)[O-])C2)CCCCC1 ZINC000833964091 605779684 /nfs/dbraw/zinc/77/96/84/605779684.db2.gz CJBCNIKOGBRLRY-NWDGAFQWSA-N -1 0 294.351 2.440 20 30 CEEDRM O=C([O-])N[C@H]1CCCC1N=Nc1nc2ccccc2[nH]1 ZINC000834167645 605857180 /nfs/dbraw/zinc/85/71/80/605857180.db2.gz DHMULRWJDOUIHQ-JTQLQIEISA-N -1 0 273.296 2.151 20 30 CEEDRM N#CCc1ccc(NC(=O)CCCCNC(=O)[O-])cc1 ZINC000833967709 605887789 /nfs/dbraw/zinc/88/77/89/605887789.db2.gz MRHPHQIJXBLVIU-UHFFFAOYSA-N -1 0 275.308 2.129 20 30 CEEDRM Cc1ccc(C#N)cc1NC(=O)CCCCNC(=O)[O-] ZINC000833901671 605892385 /nfs/dbraw/zinc/89/23/85/605892385.db2.gz LWPWTEAYQAIFGE-UHFFFAOYSA-N -1 0 275.308 2.243 20 30 CEEDRM N#Cc1c(F)cccc1NC[C@H](NC(=O)[O-])C1CC1 ZINC000833969510 605922612 /nfs/dbraw/zinc/92/26/12/605922612.db2.gz FILRXBNOHZRCKT-LBPRGKRZSA-N -1 0 263.272 2.155 20 30 CEEDRM O=C([O-])N[C@H]1CCCCCC1=NNC1CCCC1 ZINC000834186356 606081084 /nfs/dbraw/zinc/08/10/84/606081084.db2.gz SWBSGPOUQAUKNB-NSHDSACASA-N -1 0 253.346 2.475 20 30 CEEDRM C#Cc1cccc(NC(=O)c2c(O)cccc2O)c1 ZINC000125620352 649966877 /nfs/dbraw/zinc/96/68/77/649966877.db2.gz BHOSLZQHZPBHAK-UHFFFAOYSA-N -1 0 253.257 2.331 20 30 CEEDRM CC[C@H]1CCCC1N=Nc1oc(C)nc1-c1nnn[n-]1 ZINC000820973011 606916956 /nfs/dbraw/zinc/91/69/56/606916956.db2.gz SSGHIGAEBRDJKN-QMMMGPOBSA-N -1 0 275.316 2.141 20 30 CEEDRM C=C(Cl)CN(C)[C@@H]1CCN(C(=O)c2ccccc2O)C1 ZINC000971107310 613368938 /nfs/dbraw/zinc/36/89/38/613368938.db2.gz YJQZNIQGERRQRH-GFCCVEGCSA-N -1 0 294.782 2.291 20 30 CEEDRM Cc1nc(C2CC2)ccc1C([O-])=C(C#N)C(=O)N1CCCC1 ZINC000892457223 625513217 /nfs/dbraw/zinc/51/32/17/625513217.db2.gz GHMBPKDYBFOGAT-CQSZACIVSA-N -1 0 297.358 2.212 20 30 CEEDRM CCCCCNC(=O)C(C#N)=C([O-])c1ccc2[nH]cnc2c1 ZINC000892464930 625537256 /nfs/dbraw/zinc/53/72/56/625537256.db2.gz LSSLSZVIGPJIFR-LBPRGKRZSA-N -1 0 298.346 2.192 20 30 CEEDRM CC(C)S(=O)(=O)[N-]C(=O)c1ccccc1OC(F)F ZINC000049417686 622543853 /nfs/dbraw/zinc/54/38/53/622543853.db2.gz ZRNBTXCZCMUNRV-UHFFFAOYSA-N -1 0 293.291 2.331 20 30 CEEDRM C=C(C)[C@@H]1OCC[C@@H]1C(=O)Nc1cc(C(=O)[O-])ccc1F ZINC000909320193 622549025 /nfs/dbraw/zinc/54/90/25/622549025.db2.gz FLPZZDFWDIPABR-GWCFXTLKSA-N -1 0 293.294 2.444 20 30 CEEDRM C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)Cc1ccc(Cl)nc1 ZINC000049515068 622551580 /nfs/dbraw/zinc/55/15/80/622551580.db2.gz HIORAUVBCJAJLT-APPZFPTMSA-N -1 0 288.756 2.177 20 30 CEEDRM CO[C@@H](C)C(=O)C(C#N)=C([O-])c1c(C)[nH]c2ccccc21 ZINC000120224499 622610844 /nfs/dbraw/zinc/61/08/44/622610844.db2.gz XVDVUQHCAAYKIZ-CMPLNLGQSA-N -1 0 284.315 2.403 20 30 CEEDRM CC(=O)c1cncc(C([O-])=C(C#N)c2cc(C)nc(C)n2)c1 ZINC000892474654 625581904 /nfs/dbraw/zinc/58/19/04/625581904.db2.gz FMYDEFRIIVUCPX-AWEZNQCLSA-N -1 0 294.314 2.181 20 30 CEEDRM N#Cc1ccc([O-])c(NC(=O)c2ccc(F)nc2)c1 ZINC000179734060 625592924 /nfs/dbraw/zinc/59/29/24/625592924.db2.gz QNJCTUDZAWONAD-UHFFFAOYSA-N -1 0 257.224 2.050 20 30 CEEDRM N#Cc1ccc([O-])c(NC(=O)[C@@H]2CC2(Cl)Cl)c1 ZINC000179741778 625597786 /nfs/dbraw/zinc/59/77/86/625597786.db2.gz QCEPUELMTCKYIV-ZETCQYMHSA-N -1 0 271.103 2.396 20 30 CEEDRM C[C@H](Oc1ccccc1C#N)C(=O)[N-]OC/C=C\Cl ZINC000812407454 622878009 /nfs/dbraw/zinc/87/80/09/622878009.db2.gz BJCWXHKTJHIFDW-VAWSOJLPSA-N -1 0 280.711 2.126 20 30 CEEDRM C=CC[C@H](C)OC(=O)[C@@H]([N-]C(=O)C(F)(F)F)C(C)C ZINC000860898272 622943690 /nfs/dbraw/zinc/94/36/90/622943690.db2.gz HICKUDCIKZWVIO-IUCAKERBSA-N -1 0 281.274 2.197 20 30 CEEDRM CCCO[N-]C(=O)C1(c2cc(F)cc(C#N)c2)CC1 ZINC000844088410 622992198 /nfs/dbraw/zinc/99/21/98/622992198.db2.gz PRELCQAZSCYELZ-UHFFFAOYSA-N -1 0 262.284 2.187 20 30 CEEDRM CS(=O)(=O)[N-]C(=O)CCSc1ccccc1F ZINC000048480316 623121610 /nfs/dbraw/zinc/12/16/10/623121610.db2.gz JOKFAXJDOLGPSE-UHFFFAOYSA-N -1 0 277.342 2.224 20 30 CEEDRM CCOCCC(=O)[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000083763055 623385112 /nfs/dbraw/zinc/38/51/12/623385112.db2.gz RBIFEUBBAGAOSW-UHFFFAOYSA-N -1 0 291.756 2.412 20 30 CEEDRM CNC(=O)C(C#N)=C([O-])c1oc2c(cccc2C)c1C ZINC000121410873 623654572 /nfs/dbraw/zinc/65/45/72/623654572.db2.gz WMYGIGLCLGQPME-LLVKDONJSA-N -1 0 270.288 2.118 20 30 CEEDRM O=C([N-]S(=O)(=O)CCc1ccccc1)C1=COCCC1 ZINC000076910178 623672232 /nfs/dbraw/zinc/67/22/32/623672232.db2.gz RLKOPCXSQACJDY-UHFFFAOYSA-N -1 0 295.360 2.210 20 30 CEEDRM N#CC1CCN(Cc2ncc(Br)cc2[O-])CC1 ZINC000891852255 624028123 /nfs/dbraw/zinc/02/81/23/624028123.db2.gz JSXXVCNQLWTOKV-UHFFFAOYSA-N -1 0 296.168 2.285 20 30 CEEDRM CNC(=O)c1ccc(/C=C\C(=O)c2ccc(O)cc2[O-])cc1 ZINC000255543121 624662236 /nfs/dbraw/zinc/66/22/36/624662236.db2.gz YCWCDKILGAGXKU-WTKPLQERSA-N -1 0 297.310 2.354 20 30 CEEDRM C#Cc1cccc([N-]S(=O)(=O)c2cnn(C(C)C)c2)c1 ZINC000157593295 624981828 /nfs/dbraw/zinc/98/18/28/624981828.db2.gz CNIXPOGZPRXADL-UHFFFAOYSA-N -1 0 289.360 2.246 20 30 CEEDRM Cn1ccnc1C([O-])=C(C#N)C(=O)[C@H]1CCC(C)(C)C1 ZINC000781827139 624995667 /nfs/dbraw/zinc/99/56/67/624995667.db2.gz ZRLJQLTUJZXXSA-WDEREUQCSA-N -1 0 273.336 2.138 20 30 CEEDRM CC[C@H](C(=O)[O-])N(C)C(=O)C(C)(C)c1ccc(C#N)cc1 ZINC000902020874 634426942 /nfs/dbraw/zinc/42/69/42/634426942.db2.gz UZKXYVQQQIDMDH-CYBMUJFWSA-N -1 0 288.347 2.157 20 30 CEEDRM N#CC(C(=O)NC1CC1)=C([O-])c1ccc(Cl)c(F)c1 ZINC000161952208 625013870 /nfs/dbraw/zinc/01/38/70/625013870.db2.gz GEMGRHQITOBTQM-SECBINFHSA-N -1 0 280.686 2.080 20 30 CEEDRM C=CCC[C@H](NC(=O)c1cc(C)ccc1[N+](=O)[O-])C(=O)[O-] ZINC000262928892 625190580 /nfs/dbraw/zinc/19/05/80/625190580.db2.gz OSTKPHIWBFBJPJ-NSHDSACASA-N -1 0 292.291 2.052 20 30 CEEDRM CCCN(C)c1ccc(C([O-])=C(C#N)C(=O)NC2CC2)cc1 ZINC000179981106 625721614 /nfs/dbraw/zinc/72/16/14/625721614.db2.gz NKUCQCSMZDZIOK-HNNXBMFYSA-N -1 0 299.374 2.134 20 30 CEEDRM C[C@H]1CN(C(=O)C2(C#N)CCCCC2)CC[C@@H]1C(=O)[O-] ZINC000902161952 634493819 /nfs/dbraw/zinc/49/38/19/634493819.db2.gz PONOZLMMIDWERW-RYUDHWBXSA-N -1 0 278.352 2.030 20 30 CEEDRM N#CC1(C(=O)NCc2ccccc2C(=O)[O-])CC2(CC2)C1 ZINC000902375495 634606196 /nfs/dbraw/zinc/60/61/96/634606196.db2.gz FGJVZIJZPDCXOB-UHFFFAOYSA-N -1 0 284.315 2.085 20 30 CEEDRM Nc1ccc(/C=C/C(=O)c2ccc([O-])c([N+](=O)[O-])c2)cn1 ZINC000821039294 634611360 /nfs/dbraw/zinc/61/13/60/634611360.db2.gz QCUJXAGOQCSMOF-DAFODLJHSA-N -1 0 285.259 2.174 20 30 CEEDRM Cc1cccc(C([O-])=C(C#N)C(=O)NC2CCCC2)c1 ZINC000119704833 627949611 /nfs/dbraw/zinc/94/96/11/627949611.db2.gz GWZJPOBBRCYZBL-CQSZACIVSA-N -1 0 270.332 2.376 20 30 CEEDRM CC(C)NC(=O)C(C#N)=C([O-])c1cnc(C(C)(C)C)s1 ZINC000119918441 627951093 /nfs/dbraw/zinc/95/10/93/627951093.db2.gz BUHHZJQSCCXMLO-SECBINFHSA-N -1 0 293.392 2.288 20 30 CEEDRM C#CCCCCC(=O)N[C@H](CCCCC)C(=O)[O-] ZINC000909340518 628553198 /nfs/dbraw/zinc/55/31/98/628553198.db2.gz BXXMQDHGRDCYOS-GFCCVEGCSA-N -1 0 253.342 2.330 20 30 CEEDRM C#CCOc1ccc(NC(=O)CC(C)(C)C(=O)[O-])cc1 ZINC000236798121 628794403 /nfs/dbraw/zinc/79/44/03/628794403.db2.gz FETZDWPMWCVXSM-UHFFFAOYSA-N -1 0 275.304 2.138 20 30 CEEDRM C#CCCCS(=O)(=O)Nc1ncccc1C(C)C ZINC000840945215 628811790 /nfs/dbraw/zinc/81/17/90/628811790.db2.gz DVYZDXXADCELJI-UHFFFAOYSA-N -1 0 266.366 2.360 20 30 CEEDRM CSC[C@H](C)C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000067001218 628897849 /nfs/dbraw/zinc/89/78/49/628897849.db2.gz LUXTUYBYPBGOAL-VIFPVBQESA-N -1 0 298.389 2.203 20 30 CEEDRM COCCON=C1CC(C(=O)[O-])(c2cccc(Cl)c2)C1 ZINC000814865534 629260976 /nfs/dbraw/zinc/26/09/76/629260976.db2.gz XXZLGAYUPYHJCN-UHFFFAOYSA-N -1 0 297.738 2.475 20 30 CEEDRM CC[C@@H](C)CO[N-]C(=O)[C@@H](C)Oc1ccccc1C#N ZINC000794843170 629332876 /nfs/dbraw/zinc/33/28/76/629332876.db2.gz OOPMVAKTNGBAOU-VXGBXAGGSA-N -1 0 276.336 2.419 20 30 CEEDRM CC(N=Nc1ccc(C(=O)[O-])cn1)c1ccc2n[nH]cc2c1 ZINC000794921446 629355868 /nfs/dbraw/zinc/35/58/68/629355868.db2.gz BUVSWPWBHVNBCO-UHFFFAOYSA-N -1 0 295.302 2.492 20 30 CEEDRM CCCCC(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000048461522 629370786 /nfs/dbraw/zinc/37/07/86/629370786.db2.gz DVRUMOHJPIJAFE-UHFFFAOYSA-N -1 0 299.348 2.293 20 30 CEEDRM O=C1Nc2c(cccc2F)C1=N[N-]c1ncccc1F ZINC000794986199 629390430 /nfs/dbraw/zinc/39/04/30/629390430.db2.gz ZYPUYQQLBWNSJZ-UHFFFAOYSA-N -1 0 274.230 2.128 20 30 CEEDRM O=C(C[C@@H]1CCCO1)[N-]S(=O)(=O)Cc1ccccc1 ZINC000048519439 629391108 /nfs/dbraw/zinc/39/11/08/629391108.db2.gz KKUUEEIBBBOZEN-LBPRGKRZSA-N -1 0 283.349 2.042 20 30 CEEDRM O=C([O-])c1ccc2c(c1)n[nH]c2CN=Nc1ncccc1F ZINC000794992726 629395964 /nfs/dbraw/zinc/39/59/64/629395964.db2.gz BXEUEHQDQYSFBB-UHFFFAOYSA-N -1 0 299.265 2.241 20 30 CEEDRM COCCCON=C1CC[C@H](C(=O)[O-])c2ccccc21 ZINC000795053030 629423204 /nfs/dbraw/zinc/42/32/04/629423204.db2.gz GFJCFPXMXAOQDN-ZDUSSCGKSA-N -1 0 277.320 2.406 20 30 CEEDRM Cc1cccc(C(=O)[N-]S(=O)(=O)N2CCCCC2)c1C ZINC000048869667 629676986 /nfs/dbraw/zinc/67/69/86/629676986.db2.gz XUYJTJOOTVVDCA-UHFFFAOYSA-N -1 0 296.392 2.339 20 30 CEEDRM C=CC(C)(C)CC(=O)NCCOc1ccc(C(=O)[O-])cc1 ZINC000909441206 629873990 /nfs/dbraw/zinc/87/39/90/629873990.db2.gz WMKXZCKZPKOVTJ-UHFFFAOYSA-N -1 0 291.347 2.482 20 30 CEEDRM C#CCOCCC(=O)Nc1cccc(Cl)c1[O-] ZINC000178987411 629886505 /nfs/dbraw/zinc/88/65/05/629886505.db2.gz VQUIOTBUJYKMEZ-UHFFFAOYSA-N -1 0 253.685 2.024 20 30 CEEDRM 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297.395 2.365 20 30 CEEDRM C=CCC[C@H](NC(=O)[C@H](SCC)C(C)C)C(=O)[O-] ZINC000262977584 330037946 /nfs/dbraw/zinc/03/79/46/330037946.db2.gz UALFJMHRJQHWLK-WDEREUQCSA-N -1 0 273.398 2.300 20 30 CEEDRM C=CCOCCCC(=O)NCc1ccc(C(=O)[O-])s1 ZINC000263091520 330043156 /nfs/dbraw/zinc/04/31/56/330043156.db2.gz CCRIRLLZZMMYNL-UHFFFAOYSA-N -1 0 283.349 2.045 20 30 CEEDRM C=CCOC[C@H](NC(=O)C[C@@H](C)C1CCCCC1)C(=O)[O-] ZINC000263136860 330045268 /nfs/dbraw/zinc/04/52/68/330045268.db2.gz WINYMKOUAGCLMQ-OCCSQVGLSA-N -1 0 297.395 2.365 20 30 CEEDRM C=CCN(Cc1ccccc1)C(=O)NCCCC(=O)[O-] ZINC000263485063 330057404 /nfs/dbraw/zinc/05/74/04/330057404.db2.gz PEOJXTYCDQEJMS-UHFFFAOYSA-N -1 0 276.336 2.249 20 30 CEEDRM C=CCn1c(C)cc(C(=O)CN2CCC[C@H]2C(=O)[O-])c1C ZINC000263580941 330059864 /nfs/dbraw/zinc/05/98/64/330059864.db2.gz WNNIXDCLDOTIPH-AWEZNQCLSA-N -1 0 290.363 2.023 20 30 CEEDRM C=C[C@](C)(O)CC(=O)Nc1cc(C(=O)CC)ccc1[O-] ZINC000436658557 330682431 /nfs/dbraw/zinc/68/24/31/330682431.db2.gz 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/nfs/dbraw/zinc/14/26/71/331142671.db2.gz OSUDUEJOKPBGGT-UHFFFAOYSA-N -1 0 268.386 2.390 20 30 CEEDRM C=CCC1(S(=O)(=O)[N-]C(=O)/C=C\C(C)(C)C)CC1 ZINC000493404222 332438949 /nfs/dbraw/zinc/43/89/49/332438949.db2.gz VQTBLXUENHKOMC-VURMDHGXSA-N -1 0 271.382 2.143 20 30 CEEDRM C=C[C@@H](C)O[N-]C(=O)C1(NC(=O)OC(C)(C)C)CCC1 ZINC000496313189 332545832 /nfs/dbraw/zinc/54/58/32/332545832.db2.gz PTKUSYOZDKBKQF-SNVBAGLBSA-N -1 0 284.356 2.056 20 30 CEEDRM CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)c1cccc(C)c1 ZINC000528907605 333463982 /nfs/dbraw/zinc/46/39/82/333463982.db2.gz LOVHLZIMVLRZLH-UHFFFAOYSA-N -1 0 294.376 2.130 20 30 CEEDRM Cc1cc(S(=O)(=O)[N-]c2cc(CC#N)ccn2)c(C)o1 ZINC000539553424 333678401 /nfs/dbraw/zinc/67/84/01/333678401.db2.gz NLNWLMCPSZKNLJ-UHFFFAOYSA-N -1 0 291.332 2.158 20 30 CEEDRM C=CCCO[C@H](C)C(=O)NCc1ccc(O)c(F)c1 ZINC000132896208 334009472 /nfs/dbraw/zinc/00/94/72/334009472.db2.gz MJZPKOORVMZOQQ-SNVBAGLBSA-N -1 0 267.300 2.129 20 30 CEEDRM C=CCC[C@@H](NC(=O)c1cc(C)ccc1F)C(=O)[O-] 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268.386 2.390 20 30 CEEDRM CC(C)Oc1ccc(=NCc2cc(C#N)cs2)[n-]n1 ZINC000357715259 528133687 /nfs/dbraw/zinc/13/36/87/528133687.db2.gz JNIPEFFOQZBPJT-UHFFFAOYSA-N -1 0 274.349 2.231 20 30 CEEDRM CC[C@H](CC(F)F)C(=O)N=c1[n-]n(C(C)C)cc1C#N ZINC000410545126 529318135 /nfs/dbraw/zinc/31/81/35/529318135.db2.gz XKZRBNNIVKQZDL-SECBINFHSA-N -1 0 284.310 2.377 20 30 CEEDRM C=CC[C@@H]1N(C(=O)[C@@H]2CC[C@H](C(=O)[O-])O2)CCCC1(C)C ZINC000668321468 538889181 /nfs/dbraw/zinc/88/91/81/538889181.db2.gz UIPJPZJAKPMSIN-XQQFMLRXSA-N -1 0 295.379 2.212 20 30 CEEDRM COCCON=Cc1cccc(Br)c1[O-] ZINC000748789704 574440917 /nfs/dbraw/zinc/44/09/17/574440917.db2.gz NXNJRYDIWXBYKJ-UHFFFAOYSA-N -1 0 274.114 2.152 20 30 CEEDRM N#CCCCOC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)[O-] ZINC000740308567 574452880 /nfs/dbraw/zinc/45/28/80/574452880.db2.gz ZPDJQYHJURIPPM-WOPDTQHZSA-N -1 0 280.324 2.144 20 30 CEEDRM C=CC1CCN(C(=O)CCC(C)(C)NC(=O)[O-])CC1 ZINC000738488566 574464756 /nfs/dbraw/zinc/46/47/56/574464756.db2.gz 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ZINC000736092788 574776103 /nfs/dbraw/zinc/77/61/03/574776103.db2.gz KTABWUIAVCLXAJ-UHFFFAOYSA-N -1 0 284.246 2.153 20 30 CEEDRM C#Cc1ccc(C(=O)Nc2cccc(F)c2C(=O)[O-])cn1 ZINC000736093571 574776212 /nfs/dbraw/zinc/77/62/12/574776212.db2.gz WHONZSPJWUPMAM-UHFFFAOYSA-N -1 0 284.246 2.153 20 30 CEEDRM C=CCCC(=O)O[C@H](C)C(=O)c1[nH]c(C)c(C(=O)[O-])c1C ZINC000736098161 574776425 /nfs/dbraw/zinc/77/64/25/574776425.db2.gz TWYBBVAFGOCKOC-SNVBAGLBSA-N -1 0 293.319 2.410 20 30 CEEDRM C=CCOc1cccc(NC(=O)C(C)(C)NC(=O)[O-])c1 ZINC000736114255 574776549 /nfs/dbraw/zinc/77/65/49/574776549.db2.gz QNIMTEHKNZXPEN-UHFFFAOYSA-N -1 0 278.308 2.236 20 30 CEEDRM C[C@H](C#N)C(=O)Nc1ccc(F)c(NC(=O)[O-])c1 ZINC000736202749 574777827 /nfs/dbraw/zinc/77/78/27/574777827.db2.gz PZKASEYQGVPIHZ-ZCFIWIBFSA-N -1 0 251.217 2.014 20 30 CEEDRM CC(C)(C)[C@@H](NC(=O)/C=C/c1ccccc1C#N)C(=O)[O-] ZINC000736243707 574780055 /nfs/dbraw/zinc/78/00/55/574780055.db2.gz YVRHWASFHKJZSI-VFNNOXKTSA-N -1 0 286.331 2.187 20 30 CEEDRM CC(C)(CC(=O)[O-])NC(=O)c1cc2ccccc2n1CC#N ZINC000736311862 574782070 /nfs/dbraw/zinc/78/20/70/574782070.db2.gz HJPNQTRVALHSOO-UHFFFAOYSA-N -1 0 299.330 2.148 20 30 CEEDRM C[C@@H](CC#N)N(C)C(=O)c1ccc(NC(=O)[O-])cc1 ZINC000736539974 574791377 /nfs/dbraw/zinc/79/13/77/574791377.db2.gz ABTORJAFNOGNAD-VIFPVBQESA-N -1 0 261.281 2.151 20 30 CEEDRM C[C@@H](S[C@@H](C)CC(=O)[O-])C(=O)NC1(C#N)CCCCC1 ZINC000736550647 574791942 /nfs/dbraw/zinc/79/19/42/574791942.db2.gz GUZMZZLQTFXEPD-WDEREUQCSA-N -1 0 298.408 2.314 20 30 CEEDRM C[C@H](CN(C(=O)/C=C\c1ccccc1C#N)C1CC1)C(=O)[O-] ZINC000736563850 574792538 /nfs/dbraw/zinc/79/25/38/574792538.db2.gz VGKLTGYPMWSJMM-OJIASSBASA-N -1 0 298.342 2.283 20 30 CEEDRM C[C@@H](OC(=O)c1ccc(C#N)cn1)c1ccc(C(=O)[O-])o1 ZINC000736692089 574794874 /nfs/dbraw/zinc/79/48/74/574794874.db2.gz UEMLFNHCZHIGAU-MRVPVSSYSA-N -1 0 286.243 2.162 20 30 CEEDRM CC[C@](C)(NC(=O)c1cc2ccccc2n1CC#N)C(=O)[O-] ZINC000736860955 574798615 /nfs/dbraw/zinc/79/86/15/574798615.db2.gz 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BSXOWCIMGUMRBS-UHFFFAOYSA-N -1 0 284.275 2.107 20 30 CEEDRM CCCCCCNC(=O)C(C#N)=C([O-])c1ccco1 ZINC000125560825 804112015 /nfs/dbraw/zinc/11/20/15/804112015.db2.gz XJTIEEJCMPJJSK-NSHDSACASA-N -1 0 262.309 2.299 20 30 CEEDRM C[C@@H](CON)OC(F)(F)c1ccccc1/C(Cl)=N/[O-] ZINC001222939145 804127905 /nfs/dbraw/zinc/12/79/05/804127905.db2.gz VGHFMQZPDLDABR-IXFRLICFSA-N -1 0 294.685 2.406 20 30 CEEDRM CCCc1nc(C)c(C([O-])=C(C#N)C(=O)NC2CC2)s1 ZINC000129606710 807027652 /nfs/dbraw/zinc/02/76/52/807027652.db2.gz MVAXRGSOPUYYSS-JTQLQIEISA-N -1 0 291.376 2.005 20 30 CEEDRM C=CC[C@@H](NC(=O)[C@H]1CCSc2ccccc21)C(=O)[O-] ZINC001119580880 815133005 /nfs/dbraw/zinc/13/30/05/815133005.db2.gz RFYWVOSERLOEQY-NWDGAFQWSA-N -1 0 291.372 2.412 20 30 CEEDRM C=CC[C@@H](NC(=O)NCC[C@@H](C)CCC)C(=O)[O-] ZINC001119620281 815140805 /nfs/dbraw/zinc/14/08/05/815140805.db2.gz MMRKDZHHJLLBHG-WDEREUQCSA-N -1 0 256.346 2.141 20 30 CEEDRM C=C(C)CCC(=O)N[C@H](C(=O)[O-])[C@H]1CCC[C@H](OC)C1 ZINC001123385260 807892259 /nfs/dbraw/zinc/89/22/59/807892259.db2.gz QTEHRYOVBTXNNR-OBJOEFQTSA-N -1 0 283.368 2.117 20 30 CEEDRM CC(C)NC(=O)C(C#N)=C([O-])c1cccc(OC(F)F)c1 ZINC000130802782 808095585 /nfs/dbraw/zinc/09/55/85/808095585.db2.gz XGEXLTPTZKAYNQ-LLVKDONJSA-N -1 0 296.273 2.135 20 30 CEEDRM N#Cc1ccc(-n2[n-]c(=O)c3ccc(N)cc32)cc1F ZINC001204076611 815244050 /nfs/dbraw/zinc/24/40/50/815244050.db2.gz MQDFYEUORPWVOA-UHFFFAOYSA-N -1 0 268.251 2.324 20 30 CEEDRM C=CC[C@@H](NC(=O)[C@H]1SCCc2ccccc21)C(=O)[O-] ZINC001116917190 808906535 /nfs/dbraw/zinc/90/65/35/808906535.db2.gz KVHRWHNYAYIJLU-OLZOCXBDSA-N -1 0 291.372 2.163 20 30 CEEDRM CNC(=O)C(C#N)=C([O-])c1ccc(-c2ccccc2)cc1 ZINC000133196189 809049792 /nfs/dbraw/zinc/04/97/92/809049792.db2.gz OOPSDPSUWJGHED-HNNXBMFYSA-N -1 0 278.311 2.422 20 30 CEEDRM C=CCCC(C)(C)CNC(=O)[C@@H]1CC[C@H]1C(=O)[O-] ZINC000709763727 809958359 /nfs/dbraw/zinc/95/83/59/809958359.db2.gz WLMMSCFZCNEDNQ-GHMZBOCLSA-N -1 0 253.342 2.206 20 30 CEEDRM C#CCCCS(=O)(=O)[N-]c1cc(Cl)ccc1C#N ZINC000711158711 810047192 /nfs/dbraw/zinc/04/71/92/810047192.db2.gz IDMCANDXSIHXKS-UHFFFAOYSA-N -1 0 282.752 2.367 20 30 CEEDRM CCCCCCCC(=O)N1CCO[C@@](C)(C(=O)[O-])C1 ZINC000711536026 810082786 /nfs/dbraw/zinc/08/27/86/810082786.db2.gz OIBFXKKMCSOWJC-CQSZACIVSA-N -1 0 271.357 2.049 20 30 CEEDRM C#CC[C@H](NC(=O)CC1CC(c2ccccc2)C1)C(=O)[O-] ZINC000820352927 810550421 /nfs/dbraw/zinc/55/04/21/810550421.db2.gz RWHUOCPRYXQQAF-ZALBZXLWSA-N -1 0 285.343 2.163 20 30 CEEDRM C=CCOCCCC(=O)N1CCC[C@](CC)(C(=O)[O-])C1 ZINC001122204359 815392585 /nfs/dbraw/zinc/39/25/85/815392585.db2.gz CPHYMXNEWMSOQE-HNNXBMFYSA-N -1 0 283.368 2.073 20 30 CEEDRM Cn1cc(Cl)cc1C([O-])=C(C#N)C(=O)NC1CCCC1 ZINC000119797125 810786937 /nfs/dbraw/zinc/78/69/37/810786937.db2.gz DZJUPCQXTJGOPJ-LLVKDONJSA-N -1 0 293.754 2.060 20 30 CEEDRM CCc1nc(C#N)c(C#N)nc1-c1ccc(F)cc1[O-] ZINC001242218058 811306796 /nfs/dbraw/zinc/30/67/96/811306796.db2.gz YNLHRHNPCLDPDI-UHFFFAOYSA-N -1 0 268.251 2.294 20 30 CEEDRM O=C([O-])c1cc(Cl)cnc1NC=CC(=O)C(F)(F)F ZINC001169476087 811539673 /nfs/dbraw/zinc/53/96/73/811539673.db2.gz VKUJZKCACRNQPP-OWOJBTEDSA-N -1 0 294.616 2.490 20 30 CEEDRM CCc1nc(C#N)cc(-c2cccc(CC(=O)[O-])c2)n1 ZINC001242263276 811590449 /nfs/dbraw/zinc/59/04/49/811590449.db2.gz AFJDUHSNCNLMJQ-UHFFFAOYSA-N -1 0 267.288 2.205 20 30 CEEDRM C=C(Cl)CN1CC[C@](C)(NC(=O)c2ccccc2O)C1 ZINC001046147201 811695886 /nfs/dbraw/zinc/69/58/86/811695886.db2.gz MFNZRHKQAVYNRC-HNNXBMFYSA-N -1 0 294.782 2.339 20 30 CEEDRM N#Cc1oc2ccccc2c1[N-]S(=O)(=O)C(F)F ZINC001259951466 811904391 /nfs/dbraw/zinc/90/43/91/811904391.db2.gz VBVUPPFPLQNETP-UHFFFAOYSA-N -1 0 272.232 2.269 20 30 CEEDRM CC#Cc1cncc(-c2ccccc2S(=O)(=O)[O-])c1 ZINC001242940474 812052825 /nfs/dbraw/zinc/05/28/25/812052825.db2.gz IVTFGWITCUTBGC-UHFFFAOYSA-N -1 0 273.313 2.367 20 30 CEEDRM CNC(=O)C(C#N)=C([O-])c1ccc(-c2ccccc2F)o1 ZINC000133291590 813079149 /nfs/dbraw/zinc/07/91/49/813079149.db2.gz ZUFXLCIXJYPQPB-JTQLQIEISA-N -1 0 286.262 2.154 20 30 CEEDRM C#CC[C@H](NC(=O)c1ccc(C(C)C)cc1)C(=O)[O-] ZINC000149833863 813252587 /nfs/dbraw/zinc/25/25/87/813252587.db2.gz QQAHGQCQWOANDR-ZDUSSCGKSA-N -1 0 259.305 2.016 20 30 CEEDRM CCOC(=O)c1nnsc1[N-]c1ccc(C#N)c(F)c1 ZINC001204054678 813719537 /nfs/dbraw/zinc/71/95/37/813719537.db2.gz YGKVOJSNAGPGGT-UHFFFAOYSA-N -1 0 292.295 2.469 20 30 CEEDRM N#Cc1cccc2c1CC[C@H]2Nc1ccc(C(=O)[O-])nn1 ZINC001171064465 813796474 /nfs/dbraw/zinc/79/64/74/813796474.db2.gz GHJVTDGIWIWLCZ-GFCCVEGCSA-N -1 0 280.287 2.146 20 30 CEEDRM C=C[C@@H](C)O[N-]C(=O)Cc1nc(C2CC2)cs1 ZINC001144588876 814122074 /nfs/dbraw/zinc/12/20/74/814122074.db2.gz FQVQORMRKYNUFZ-MRVPVSSYSA-N -1 0 252.339 2.185 20 30 CEEDRM N#Cc1cc(NC(=O)COC2CCCC2)c([O-])cc1F ZINC001146764756 814318471 /nfs/dbraw/zinc/31/84/71/814318471.db2.gz AGYOZVIXALRCLW-UHFFFAOYSA-N -1 0 278.283 2.301 20 30 CEEDRM CC(C)(C)OC(=O)C[C@](C)(C#N)C(=O)[N-]OC1CCCC1 ZINC000780728696 814584450 /nfs/dbraw/zinc/58/44/50/814584450.db2.gz KLBURCKAOZUODJ-OAHLLOKOSA-N -1 0 296.367 2.238 20 30 CEEDRM C[C@H]1CN(O)C(=O)[C@H]1Nc1cncc(-c2ccccc2)c1 ZINC001171365517 814666765 /nfs/dbraw/zinc/66/67/65/814666765.db2.gz AMRPGMAPJVWKLX-NHYWBVRUSA-N -1 0 283.331 2.397 20 30 CEEDRM N#Cc1cc(O)ccc1Nc1cc(C(=O)[O-])cnc1F ZINC001215131862 814691376 /nfs/dbraw/zinc/69/13/76/814691376.db2.gz WHICWFVNAYBXQR-UHFFFAOYSA-N -1 0 273.223 2.240 20 30 CEEDRM C=CCC[C@@H](NC(=O)N[C@@H]1C[C@@H]2CCCC[C@H]12)C(=O)[O-] ZINC000712376840 814741946 /nfs/dbraw/zinc/74/19/46/814741946.db2.gz KBKYBEWVYVQWEJ-WUHRBBMRSA-N -1 0 280.368 2.284 20 30 CEEDRM C=CC[C@@H](NC(=O)NC[C@H]1CCc2ccccc21)C(=O)[O-] ZINC001116899474 814890654 /nfs/dbraw/zinc/89/06/54/814890654.db2.gz HOIHPNNVBCEFHI-TZMCWYRMSA-N -1 0 288.347 2.045 20 30 CEEDRM C=CC[C@@H](NC(=O)c1cnc(C(C)C)s1)C(=O)[O-] ZINC001116917511 814891870 /nfs/dbraw/zinc/89/18/70/814891870.db2.gz MHIFJOVOTUOQSP-MRVPVSSYSA-N -1 0 268.338 2.026 20 30 CEEDRM C=CCCC[C@H](C)NC(=O)C(=O)[N-]OCc1ccccc1 ZINC001117348839 814916992 /nfs/dbraw/zinc/91/69/92/814916992.db2.gz SXKPLLCMLFWINF-ZDUSSCGKSA-N -1 0 290.363 2.095 20 30 CEEDRM N#Cc1c([O-])csc1Nc1ccc(C(N)=O)cc1 ZINC001174048947 815886309 /nfs/dbraw/zinc/88/63/09/815886309.db2.gz WUTUKQREXIVLPO-UHFFFAOYSA-N -1 0 259.290 2.168 20 30 CEEDRM N#Cc1ccncc1Nc1ccc(CC(=O)[O-])cc1 ZINC001174947537 816114588 /nfs/dbraw/zinc/11/45/88/816114588.db2.gz MDAHMOMZONBIDD-UHFFFAOYSA-N -1 0 253.261 2.324 20 30 CEEDRM Cn1cnc(Nc2ccc(C(=O)[O-])c(Cl)c2)c1C#N ZINC001175314579 816172979 /nfs/dbraw/zinc/17/29/79/816172979.db2.gz IKLUVCALKZNNQO-UHFFFAOYSA-N -1 0 276.683 2.387 20 30 CEEDRM COc1nc(-c2csc(C(=O)[O-])c2)ccc1C#N ZINC001206249805 816210216 /nfs/dbraw/zinc/21/02/16/816210216.db2.gz FFNWRPRJNLPKSF-UHFFFAOYSA-N -1 0 260.274 2.389 20 30 CEEDRM COc1cc(C#N)c(Nc2cncc(C(=O)[O-])c2)cc1OC ZINC001175841383 816288782 /nfs/dbraw/zinc/28/87/82/816288782.db2.gz CCQMXINSXJGTDH-UHFFFAOYSA-N -1 0 299.286 2.412 20 30 CEEDRM N#Cc1cc(N)ccc1Nc1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC001176681271 816454249 /nfs/dbraw/zinc/45/42/49/816454249.db2.gz ZPHCBDHPVBCSSB-UHFFFAOYSA-N -1 0 298.258 2.490 20 30 CEEDRM Cc1noc(NC(=O)c2ccc3cccnc3c2[O-])c1C#N ZINC001149314463 816849196 /nfs/dbraw/zinc/84/91/96/816849196.db2.gz HPVALLZSPHTXBN-UHFFFAOYSA-N -1 0 294.270 2.361 20 30 CEEDRM Cc1csc([N-]S(=O)(=O)c2ccc(C#N)cc2F)n1 ZINC000125462241 365675276 /nfs/dbraw/zinc/67/52/76/365675276.db2.gz UPQAJUUMIJMFAB-UHFFFAOYSA-N -1 0 297.336 2.263 20 30 CEEDRM CCC1(C(=O)N=c2[nH][n-]cc2C#N)CCC(F)(F)CC1 ZINC000601635778 346866193 /nfs/dbraw/zinc/86/61/93/346866193.db2.gz BCEVSSNQUATMAU-UHFFFAOYSA-N -1 0 282.294 2.247 20 30 CEEDRM C[C@@H](CCc1cccc(F)c1)C(=O)N=c1[nH][n-]cc1C#N ZINC000601639084 346867127 /nfs/dbraw/zinc/86/71/27/346867127.db2.gz HJQBQFAOITXJKS-JTQLQIEISA-N -1 0 286.310 2.050 20 30 CEEDRM CC(C)[C@H](Cc1ccccc1)C(=O)N=c1[nH][n-]cc1C#N ZINC000601638568 346867218 /nfs/dbraw/zinc/86/72/18/346867218.db2.gz DQWPZZMHMKGAGT-AWEZNQCLSA-N -1 0 282.347 2.157 20 30 CEEDRM C=CCN(CC1CCCCC1)C(=O)c1cc(=O)n(C)[n-]1 ZINC000668625783 539217243 /nfs/dbraw/zinc/21/72/43/539217243.db2.gz AUUAKWRZBUCSQK-UHFFFAOYSA-N -1 0 277.368 2.334 20 30 CEEDRM CCN(C[C@H](C)C#N)C(=O)c1cc(F)c(F)c([O-])c1F ZINC000042449341 362096514 /nfs/dbraw/zinc/09/65/14/362096514.db2.gz TUFCOVRSMWSPLD-SSDOTTSWSA-N -1 0 286.253 2.431 20 30 CEEDRM CCc1ccc([N-]S(=O)(=O)c2ccc(C#N)nc2)cc1 ZINC000164961159 529688738 /nfs/dbraw/zinc/68/87/38/529688738.db2.gz NFDIQEDULUAYAO-UHFFFAOYSA-N -1 0 287.344 2.316 20 30 CEEDRM COc1cccc(-c2[n-]n(C[C@@H](C)C#N)c(=O)c2C)c1 ZINC000601933556 346930593 /nfs/dbraw/zinc/93/05/93/346930593.db2.gz RKAJYZSZFZQFPZ-QWRGUYRKSA-N -1 0 271.320 2.037 20 30 CEEDRM C[C@H](CC(=O)[O-])Nc1nc2c(cc1C#N)CCCC2 ZINC000043409298 362143668 /nfs/dbraw/zinc/14/36/68/362143668.db2.gz WPNFRDVBGGEBAJ-SECBINFHSA-N -1 0 259.309 2.107 20 30 CEEDRM N#Cc1nc(NC(=O)c2cc3c(cccc3F)[nH]2)[n-]c1C#N ZINC000045579454 362162320 /nfs/dbraw/zinc/16/23/20/362162320.db2.gz JJWWCDFGQXIZSV-UHFFFAOYSA-N -1 0 294.249 2.026 20 30 CEEDRM C=C(C)CN(CC)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-] ZINC000035123165 343421256 /nfs/dbraw/zinc/42/12/56/343421256.db2.gz FIEMLDBLGSQWSB-NEPJUHHUSA-N -1 0 251.326 2.078 20 30 CEEDRM C[C@H](n1[n-]c(-c2cccc(C#N)c2)cc1=O)C(F)(F)F ZINC000601949302 346940821 /nfs/dbraw/zinc/94/08/21/346940821.db2.gz HPKUGZYXBQGGLL-QMMMGPOBSA-N -1 0 281.237 2.445 20 30 CEEDRM COc1ccc(C#N)cc1NC(=O)[C@H]1CCC[C@@H]1C(=O)[O-] ZINC000601985345 346949907 /nfs/dbraw/zinc/94/99/07/346949907.db2.gz LJMGWKLYAGLYSL-QWRGUYRKSA-N -1 0 288.303 2.006 20 30 CEEDRM C=CCCSCCNC(=O)C(C)(C)CCC(=O)[O-] ZINC000601988907 346950991 /nfs/dbraw/zinc/95/09/91/346950991.db2.gz BBQIRBMAXXDEDM-UHFFFAOYSA-N -1 0 273.398 2.303 20 30 CEEDRM CC(C)Oc1ccc(NC(=O)[C@H]2C[C@@H]2C(=O)[O-])cc1C#N ZINC000601990009 346951196 /nfs/dbraw/zinc/95/11/96/346951196.db2.gz LLLCUMKPMCMKDQ-RYUDHWBXSA-N -1 0 288.303 2.005 20 30 CEEDRM C=CCN(Cc1ccc(Cl)s1)Cc1n[nH]c(=O)[n-]1 ZINC000091515939 344166621 /nfs/dbraw/zinc/16/66/21/344166621.db2.gz TYSLAYILBXRVCJ-UHFFFAOYSA-N 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283.368 2.119 20 30 CEEDRM CC(C)C[C@@H](NC(=O)c1sccc1CC#N)C(=O)[O-] ZINC000901462268 634133492 /nfs/dbraw/zinc/13/34/92/634133492.db2.gz UASMQCBLBJHJTQ-SNVBAGLBSA-N -1 0 280.349 2.043 20 30 CEEDRM C=CC(C)(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000901464844 634135843 /nfs/dbraw/zinc/13/58/43/634135843.db2.gz OWRFDMNYBMIOMB-CYBMUJFWSA-N -1 0 275.348 2.401 20 30 CEEDRM CCC[C@@H](NC(=O)[C@@]1(C#N)CC2CCC1CC2)C(=O)[O-] ZINC000901488616 634139409 /nfs/dbraw/zinc/13/94/09/634139409.db2.gz DAKKZVNYKQLCJD-WKQXJPDBSA-N -1 0 278.352 2.076 20 30 CEEDRM N#Cc1cc(C(=O)N2[C@H](C(=O)[O-])C[C@H]3CCCC[C@@H]32)co1 ZINC000901504392 634148131 /nfs/dbraw/zinc/14/81/31/634148131.db2.gz YOWYZCPAINIQLH-ICCXJUOJSA-N -1 0 288.303 2.009 20 30 CEEDRM O=C([O-])c1coc2c1C(=O)/C(=C/c1cc3n(n1)CCC3)CC2 ZINC000901516598 634173026 /nfs/dbraw/zinc/17/30/26/634173026.db2.gz UHGPWNBQZVBSNW-RMKNXTFCSA-N -1 0 298.298 2.333 20 30 CEEDRM C=CC(C)(C)CC(=O)N1CCC[C@@H](C)[C@H]1C(=O)[O-] ZINC000901695198 634253411 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C=C(C)CO[N-]C(=O)[C@]1(c2ccccc2)CCCO1 ZINC000824028502 635326345 /nfs/dbraw/zinc/32/63/45/635326345.db2.gz KEHMFTGQDLBCMV-OAHLLOKOSA-N -1 0 261.321 2.316 20 30 CEEDRM O=C([C@H]1CCC[N@@H+]1C1CC1)N(O)Cc1ccc(F)cc1 ZINC000904173913 635493335 /nfs/dbraw/zinc/49/33/35/635493335.db2.gz SUWMVJIKRQTBOW-CQSZACIVSA-N -1 0 278.327 2.170 20 30 CEEDRM CCCCCCN(O)C(=O)[C@@H]1C[C@H]1c1cncn1C ZINC000904206723 635497157 /nfs/dbraw/zinc/49/71/57/635497157.db2.gz FMSTVYOFHGGTPL-VXGBXAGGSA-N -1 0 265.357 2.322 20 30 CEEDRM C[C@@H](C#N)N(C(=O)c1cc(F)cc(F)c1[O-])C1CC1 ZINC000825105175 635570033 /nfs/dbraw/zinc/57/00/33/635570033.db2.gz LEBDCOACKDLISB-ZETCQYMHSA-N -1 0 266.247 2.187 20 30 CEEDRM CC(C)C[C@@H](C(=O)[N-]Oc1cccc(C#N)c1)n1ccnc1 ZINC000825273555 635604972 /nfs/dbraw/zinc/60/49/72/635604972.db2.gz KLIQBSZULMJUMP-HNNXBMFYSA-N -1 0 298.346 2.452 20 30 CEEDRM C[C@@H]1COC[C@@H]1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000905004494 635774605 /nfs/dbraw/zinc/77/46/05/635774605.db2.gz MSLVMAPPIMLYAU-NDHYPECSSA-N -1 0 284.699 2.408 20 30 CEEDRM C#C[C@H]1CC[C@H](NC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)CC1 ZINC000905125239 635829537 /nfs/dbraw/zinc/82/95/37/635829537.db2.gz FHDVWJUCIBBOKO-YIYPIFLZSA-N -1 0 277.364 2.186 20 30 CEEDRM CCCn1cc(C(C)=NNc2cccc(C(=O)[O-])c2)nn1 ZINC000905419151 636267247 /nfs/dbraw/zinc/26/72/47/636267247.db2.gz LXBHOTIHIZETIJ-UHFFFAOYSA-N -1 0 287.323 2.222 20 30 CEEDRM Cn1ncc2c1nc(N=NC1C[C@H]3CCC[C@@H]3C1)[n-]c2=O ZINC000905448817 636272336 /nfs/dbraw/zinc/27/23/36/636272336.db2.gz QXHYBBGOILRFBE-RKDXNWHRSA-N -1 0 286.339 2.047 20 30 CEEDRM CC[C@@H](NN=C(C)[C@@H]1COc2ccccc2C1)C(=O)[O-] ZINC000905469247 636296317 /nfs/dbraw/zinc/29/63/17/636296317.db2.gz DPZFJBQSBALULH-QWHCGFSZSA-N -1 0 276.336 2.066 20 30 CEEDRM C=CCCC[C@@H](NC(=O)NCCc1ccsc1)C(=O)[O-] ZINC000905512576 636304727 /nfs/dbraw/zinc/30/47/27/636304727.db2.gz BUWANINLIVXESR-GFCCVEGCSA-N -1 0 296.392 2.399 20 30 CEEDRM C=CCCC[C@H](NC(=O)N[C@H]1CC[C@H](C)C1)C(=O)[O-] ZINC000905537686 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ZINC000909892202 637783360 /nfs/dbraw/zinc/78/33/60/637783360.db2.gz GKAGMSGYJBMKGN-ZDUSSCGKSA-N -1 0 295.379 2.261 20 30 CEEDRM C=CC(C)(C)CC(=O)N[C@H](C(=O)[O-])[C@H]1CCC[C@@H](OC)C1 ZINC000909911681 637792729 /nfs/dbraw/zinc/79/27/29/637792729.db2.gz RPBZYVHBUYRNCE-SCRDCRAPSA-N -1 0 297.395 2.363 20 30 CEEDRM C=CC(C)(C)CC(=O)N1CC2(CCC2)[C@](F)(C(=O)[O-])C1 ZINC000909935654 637801172 /nfs/dbraw/zinc/80/11/72/637801172.db2.gz LMAWZTZFZRPLLM-OAHLLOKOSA-N -1 0 283.343 2.394 20 30 CEEDRM C=CCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2 ZINC000909944765 637803815 /nfs/dbraw/zinc/80/38/15/637803815.db2.gz VJZSEVCGJBAFJD-UHFFFAOYSA-N -1 0 251.326 2.104 20 30 CEEDRM C#CC[C@@H](NC(=O)c1ccc(CC(C)C)cc1)C(=O)[O-] ZINC000910052398 637861203 /nfs/dbraw/zinc/86/12/03/637861203.db2.gz WNPOPRMPIOYMKI-CQSZACIVSA-N -1 0 273.332 2.091 20 30 CEEDRM C#CCCCC(=O)N1Cc2ccc(C(=O)[O-])cc2C1 ZINC000910041032 637872014 /nfs/dbraw/zinc/87/20/14/637872014.db2.gz UVSYRLQHTWSKIE-UHFFFAOYSA-N -1 0 257.289 2.031 20 30 CEEDRM C#CC[C@H](NC(=O)C1(c2ccccc2C)CCCC1)C(=O)[O-] ZINC000910049267 637878993 /nfs/dbraw/zinc/87/89/93/637878993.db2.gz UWLQHRQCDAQCAI-HNNXBMFYSA-N -1 0 299.370 2.400 20 30 CEEDRM C#CC[C@H](NC(=O)C[C@H](C)c1c[nH]c2ccccc21)C(=O)[O-] ZINC000910050109 637879710 /nfs/dbraw/zinc/87/97/10/637879710.db2.gz FMCOCJKNFAHPOU-NHYWBVRUSA-N -1 0 298.342 2.254 20 30 CEEDRM C=C[C@H](CC(=O)N1CC([C@H](F)C(=O)[O-])C1)c1ccccc1 ZINC000910130666 637912428 /nfs/dbraw/zinc/91/24/28/637912428.db2.gz RAFVPWWZDBVCKZ-ABAIWWIYSA-N -1 0 291.322 2.227 20 30 CEEDRM C=CC[C@@H](C(=O)N1CC([C@@H](F)C(=O)[O-])C1)c1ccccc1 ZINC000910127346 637912635 /nfs/dbraw/zinc/91/26/35/637912635.db2.gz ADOHPWNRUCEVQM-ZIAGYGMSSA-N -1 0 291.322 2.227 20 30 CEEDRM C=C[C@@H]1CCCCN1C(=O)c1oc(C(=O)[O-])cc1C ZINC000910252356 637959780 /nfs/dbraw/zinc/95/97/80/637959780.db2.gz SXGNFLUJOHVQBB-SNVBAGLBSA-N -1 0 263.293 2.467 20 30 CEEDRM C=C(Cl)C[C@H](NC(=O)c1[nH]ccc1C1CC1)C(=O)[O-] ZINC000910271255 637966848 /nfs/dbraw/zinc/96/68/48/637966848.db2.gz NMRJXQZOPWYGCO-JTQLQIEISA-N -1 0 282.727 2.218 20 30 CEEDRM Cc1nnc(N=NC(C)[C@H]2CCCC[C@H]2C)[n-]c1=O ZINC000834925690 637990381 /nfs/dbraw/zinc/99/03/81/637990381.db2.gz PWZXCKCVWCZYBS-KCJUWKMLSA-N -1 0 263.345 2.500 20 30 CEEDRM C=C(C)C[C@@H](NC(=O)c1ccc(OC(C)C)cn1)C(=O)[O-] ZINC000910290992 637994595 /nfs/dbraw/zinc/99/45/95/637994595.db2.gz BAWNYUXUGCOXLL-CYBMUJFWSA-N -1 0 292.335 2.018 20 30 CEEDRM C=C(C)C[C@@H](NC(=O)c1cc2c([nH]1)CCCC2)C(=O)[O-] ZINC000910291090 637994794 /nfs/dbraw/zinc/99/47/94/637994794.db2.gz CSZVPBVWVNHIGG-CYBMUJFWSA-N -1 0 276.336 2.043 20 30 CEEDRM C=C(C)C[C@H](NC(=O)C[C@@H]1CCO[C@H](C(C)C)C1)C(=O)[O-] ZINC000910291755 637995902 /nfs/dbraw/zinc/99/59/02/637995902.db2.gz AUINBAXPLVVFOY-RDBSUJKOSA-N -1 0 297.395 2.363 20 30 CEEDRM CC[C@@H](NN=C1CCC(CSC)CC1)C(=O)[O-] ZINC000834981579 638010443 /nfs/dbraw/zinc/01/04/43/638010443.db2.gz SPLNAFRBJNMFEY-HCCKASOXSA-N -1 0 258.387 2.348 20 30 CEEDRM C[C@H](NN=Cc1ccc([O-])c([N+](=O)[O-])c1)C(F)(F)F ZINC000834996729 638011354 /nfs/dbraw/zinc/01/13/54/638011354.db2.gz VSJUUDMXINOGEY-LURJTMIESA-N -1 0 277.202 2.175 20 30 CEEDRM O=C([O-])c1ccc(N=NCCCC2CCOCC2)cn1 ZINC000835007532 638017247 /nfs/dbraw/zinc/01/72/47/638017247.db2.gz WZPZMNGBTGOBJD-UHFFFAOYSA-N -1 0 277.324 2.384 20 30 CEEDRM CC(N=Nc1ccc(C(=O)[O-])c(F)c1)[C@H]1CCOC1 ZINC000835009869 638019285 /nfs/dbraw/zinc/01/92/85/638019285.db2.gz GHNJSDDLQHIMQB-VIFPVBQESA-N -1 0 266.272 2.348 20 30 CEEDRM Cc1nn(C(C)C)cc1C=NNc1ccc(C(=O)[O-])nc1 ZINC000835010042 638019480 /nfs/dbraw/zinc/01/94/80/638019480.db2.gz MEWBTSCDRDOARJ-UHFFFAOYSA-N -1 0 287.323 2.312 20 30 CEEDRM C=CCCO[C@@H](C)C(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000910370891 638020656 /nfs/dbraw/zinc/02/06/56/638020656.db2.gz SKDHNLPLHNTXBB-VIFPVBQESA-N -1 0 279.292 2.010 20 30 CEEDRM C=CCN(CC(=O)[O-])c1ncnc2sc3c(c21)CCC3 ZINC000910403032 638028822 /nfs/dbraw/zinc/02/88/22/638028822.db2.gz YDNVALQYLOGUSK-UHFFFAOYSA-N -1 0 289.360 2.257 20 30 CEEDRM N#CC(C(=O)N1CCCC1)=C([O-])c1cc2cccnc2s1 ZINC000835058218 638043204 /nfs/dbraw/zinc/04/32/04/638043204.db2.gz KPMIKBLVIMYLFC-LLVKDONJSA-N -1 0 299.355 2.241 20 30 CEEDRM C=C1CC(C)(C(=O)N[C@@H](C[C@H](C)CC)C(=O)[O-])C1 ZINC000910913162 638184890 /nfs/dbraw/zinc/18/48/90/638184890.db2.gz WNOSFYCQSKGAGR-KOLCDFICSA-N -1 0 253.342 2.348 20 30 CEEDRM C=CCCC[C@H](NC(=O)c1cnn(C(C)(C)C)c1)C(=O)[O-] ZINC000910915431 638186812 /nfs/dbraw/zinc/18/68/12/638186812.db2.gz ZMSGAFSUYLOJSB-LBPRGKRZSA-N -1 0 293.367 2.177 20 30 CEEDRM C=CCCC[C@@H](NC(=O)c1ccn2ccccc12)C(=O)[O-] ZINC000910917723 638187730 /nfs/dbraw/zinc/18/77/30/638187730.db2.gz UWOYDHIIOPHCOQ-CYBMUJFWSA-N -1 0 286.331 2.479 20 30 CEEDRM C=CCCC[C@@H](NC(=O)c1ncc(C)cc1C)C(=O)[O-] ZINC000910917158 638187750 /nfs/dbraw/zinc/18/77/50/638187750.db2.gz MTVAIZMLUAUYAA-GFCCVEGCSA-N -1 0 276.336 2.238 20 30 CEEDRM C=CCCC[C@@H](NC(=O)c1ncoc1C(C)C)C(=O)[O-] ZINC000910916312 638188182 /nfs/dbraw/zinc/18/81/82/638188182.db2.gz UUPIGCCTXUAHIM-SNVBAGLBSA-N -1 0 280.324 2.337 20 30 CEEDRM C=CCCC[C@@H](NC(=O)c1ccc(O)c(C)c1)C(=O)[O-] ZINC000910917604 638188192 /nfs/dbraw/zinc/18/81/92/638188192.db2.gz RWCKQUGDTCTGPO-GFCCVEGCSA-N -1 0 277.320 2.240 20 30 CEEDRM C=CCCC[C@@H](NC(=O)c1cccc(OC)c1)C(=O)[O-] ZINC000910918751 638188956 /nfs/dbraw/zinc/18/89/56/638188956.db2.gz OWKXRFILMJFJNT-CYBMUJFWSA-N -1 0 277.320 2.235 20 30 CEEDRM C=CCCC[C@@H](NC(=O)C1(C)CC=CC1)C(=O)[O-] ZINC000910924280 638190919 /nfs/dbraw/zinc/19/09/19/638190919.db2.gz YUIJNAXNLDPSMN-LLVKDONJSA-N -1 0 251.326 2.268 20 30 CEEDRM C=CCCC[C@H](NC(=O)CCc1ccoc1)C(=O)[O-] ZINC000910924353 638191029 /nfs/dbraw/zinc/19/10/29/638191029.db2.gz AKMMAWBEROEWDY-LBPRGKRZSA-N -1 0 265.309 2.138 20 30 CEEDRM C=CCCC[C@H](NC(=O)C(C)(C)c1ccccn1)C(=O)[O-] ZINC000910924880 638192124 /nfs/dbraw/zinc/19/21/24/638192124.db2.gz GAVKQVUALZWAMS-LBPRGKRZSA-N -1 0 290.363 2.285 20 30 CEEDRM C=CCCC[C@@H](NC(=O)[C@@H]1C[C@H]1c1cccnc1)C(=O)[O-] ZINC000910925532 638192265 /nfs/dbraw/zinc/19/22/65/638192265.db2.gz MQGXMRGOKLEGPK-BFHYXJOUSA-N -1 0 288.347 2.111 20 30 CEEDRM C=CCCC[C@@H](NC(=O)c1ccoc1CC)C(=O)[O-] ZINC000910926181 638193283 /nfs/dbraw/zinc/19/32/83/638193283.db2.gz RHYYZYWABNVUKW-LLVKDONJSA-N -1 0 265.309 2.381 20 30 CEEDRM C=CCCOCC(=O)N(CC)c1cccc(C(=O)[O-])c1 ZINC000910969126 638206230 /nfs/dbraw/zinc/20/62/30/638206230.db2.gz BSCYAYKRDACWRN-UHFFFAOYSA-N -1 0 277.320 2.330 20 30 CEEDRM C=C1CCC(C(=O)NCc2ccc(C(=O)[O-])nc2)CC1 ZINC000910980304 638209686 /nfs/dbraw/zinc/20/96/86/638209686.db2.gz UFJBTAWWRWZESI-UHFFFAOYSA-N -1 0 274.320 2.142 20 30 CEEDRM COCCN(CCC#N)Cc1ccc(F)c(F)c1[O-] ZINC000876691943 650402560 /nfs/dbraw/zinc/40/25/60/650402560.db2.gz UPUSEQMDFHJWRJ-UHFFFAOYSA-N -1 0 270.279 2.032 20 30 CEEDRM C=CCCc1ccccc1NC(=O)C(=O)[N-]OC(C)C ZINC000835623902 638332899 /nfs/dbraw/zinc/33/28/99/638332899.db2.gz NVMDZOMYJLZPKK-UHFFFAOYSA-N -1 0 276.336 2.200 20 30 CEEDRM C=C1CCC(C(=O)N[C@@H](CC(=O)[O-])c2ccncc2)CC1 ZINC000911662272 638341104 /nfs/dbraw/zinc/34/11/04/638341104.db2.gz UNPKOILOLGITCB-AWEZNQCLSA-N -1 0 288.347 2.460 20 30 CEEDRM C=C(C)C[C@H](C)C(=O)[N-]S(=O)(=O)[C@H]1C[C@@H]2CC[C@H]1C2 ZINC000835743080 638381624 /nfs/dbraw/zinc/38/16/24/638381624.db2.gz WUCNLIWIAVOVNL-RNJOBUHISA-N -1 0 285.409 2.223 20 30 CEEDRM C=C[C@@](C)(CCOC)C(=O)[N-]Oc1ccc(F)cc1 ZINC000912262170 638619815 /nfs/dbraw/zinc/61/98/15/638619815.db2.gz JGOCBMHRTMFQBP-AWEZNQCLSA-N -1 0 267.300 2.465 20 30 CEEDRM C=CCO[N-]C(=O)COc1ccc(OCCC)cc1 ZINC000837044927 639028103 /nfs/dbraw/zinc/02/81/03/639028103.db2.gz VIJIOKJRNJSMGY-UHFFFAOYSA-N -1 0 265.309 2.088 20 30 CEEDRM C=CCO[N-]C(=O)C1(NC(=O)OC(C)(C)C)CCCC1 ZINC000837046816 639030223 /nfs/dbraw/zinc/03/02/23/639030223.db2.gz PAWQNQTWKRCVMS-UHFFFAOYSA-N -1 0 284.356 2.058 20 30 CEEDRM C=CCO[N-]C(=O)CN[C@H](c1ccccc1)C(F)(F)F ZINC000837048747 639030715 /nfs/dbraw/zinc/03/07/15/639030715.db2.gz WKNLRBZTONKFKZ-GFCCVEGCSA-N -1 0 288.269 2.113 20 30 CEEDRM C#CCCCS(=O)(=O)[N-][C@@](C)(C1CC1)C(F)(F)F ZINC000840947260 639598052 /nfs/dbraw/zinc/59/80/52/639598052.db2.gz SQEVKKPTBBGUIT-JTQLQIEISA-N -1 0 283.315 2.050 20 30 CEEDRM O=C(C[C@@H]1CCCCO1)[N-]S(=O)(=O)c1ccccc1 ZINC000088799398 640014608 /nfs/dbraw/zinc/01/46/08/640014608.db2.gz SUSNPDIVLMWBGI-NSHDSACASA-N -1 0 283.349 2.291 20 30 CEEDRM Cn1nccc1/C=C\C(=O)c1ccc(C(=O)[O-])s1 ZINC000913617722 640041264 /nfs/dbraw/zinc/04/12/64/640041264.db2.gz UNMTWTAEMBNNHO-IHWYPQMZSA-N -1 0 262.290 2.076 20 30 CEEDRM C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1CCCC1 ZINC000151835394 640088806 /nfs/dbraw/zinc/08/88/06/640088806.db2.gz HHLHGOLSQDOFQG-UHFFFAOYSA-N -1 0 271.382 2.143 20 30 CEEDRM N#CC(C(=O)N1CCCC1)=C([O-])c1cccc2ccncc21 ZINC000842680852 640147818 /nfs/dbraw/zinc/14/78/18/640147818.db2.gz BZQNCTIGJPZZTF-AWEZNQCLSA-N -1 0 293.326 2.180 20 30 CEEDRM C[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C[C@@H]1C(=O)[O-] ZINC000843036971 640246121 /nfs/dbraw/zinc/24/61/21/640246121.db2.gz RWLMIDNTXRZUQK-SKDRFNHKSA-N -1 0 289.291 2.013 20 30 CEEDRM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc(F)nc1 ZINC000152841451 640342172 /nfs/dbraw/zinc/34/21/72/640342172.db2.gz JFDIARFUAPGWTB-UHFFFAOYSA-N -1 0 291.307 2.202 20 30 CEEDRM Cc1cc(C([O-])=C(C#N)C(=O)NC(C)C)cc(C)c1F ZINC000153337459 640463023 /nfs/dbraw/zinc/46/30/23/640463023.db2.gz MEVKDVWIWXBKSA-GFCCVEGCSA-N -1 0 276.311 2.290 20 30 CEEDRM C=CCCN(C)c1ccc(CC(=O)[O-])cc1[N+](=O)[O-] ZINC000844211658 640633943 /nfs/dbraw/zinc/63/39/43/640633943.db2.gz FWDJOTSNUKQRRD-UHFFFAOYSA-N -1 0 264.281 2.234 20 30 CEEDRM CC[C@H](NN=Cc1ccc(C)cc1Cl)C(=O)[O-] ZINC000844598811 640781698 /nfs/dbraw/zinc/78/16/98/640781698.db2.gz VXMWZMTWUXHPKV-NSHDSACASA-N -1 0 254.717 2.435 20 30 CEEDRM O=C([O-])c1ccccc1CN=Nc1ccc(Cl)nn1 ZINC000916581603 640785356 /nfs/dbraw/zinc/78/53/56/640785356.db2.gz LVYCATRXXLJJJP-UHFFFAOYSA-N -1 0 276.683 2.274 20 30 CEEDRM C=C(C)CON=Cc1ccc(OCCC(=O)[O-])c(OC)c1 ZINC000844618580 640786002 /nfs/dbraw/zinc/78/60/02/640786002.db2.gz XAIXRYXNWXXRNP-UHFFFAOYSA-N -1 0 293.319 2.475 20 30 CEEDRM 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C=CC[C@H](C(=O)NCCSCC(=O)[O-])c1ccccc1 ZINC000909231198 637652713 /nfs/dbraw/zinc/65/27/13/637652713.db2.gz HMEGHKHHAPGZBM-ZDUSSCGKSA-N -1 0 293.388 2.280 20 30 CEEDRM C=CCC[C@H](NC(=O)c1ccnc(OC(C)C)c1)C(=O)[O-] ZINC000909711806 637697600 /nfs/dbraw/zinc/69/76/00/637697600.db2.gz GAABLMDIGLYPRL-LBPRGKRZSA-N -1 0 292.335 2.018 20 30 CEEDRM C=CCC[C@@H](NC(=O)c1ccnc(OC(C)C)c1)C(=O)[O-] ZINC000909711803 637698137 /nfs/dbraw/zinc/69/81/37/637698137.db2.gz GAABLMDIGLYPRL-GFCCVEGCSA-N -1 0 292.335 2.018 20 30 CEEDRM C=CCOC[C@H](NC(=O)c1ccc(C)cc1Cl)C(=O)[O-] ZINC000909772342 637717675 /nfs/dbraw/zinc/71/76/75/637717675.db2.gz YAPRGJVQFUXGML-LBPRGKRZSA-N -1 0 297.738 2.034 20 30 CEEDRM C=CCCCCCNC(=O)c1csc(C(=O)[O-])n1 ZINC000909916479 637781184 /nfs/dbraw/zinc/78/11/84/637781184.db2.gz PVUOWXRMAYEOKJ-UHFFFAOYSA-N -1 0 268.338 2.318 20 30 CEEDRM C=CC(C)(C)CC(=O)N1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1 ZINC000909899637 637786284 /nfs/dbraw/zinc/78/62/84/637786284.db2.gz AIHZFLSSOVEUOW-NWDGAFQWSA-N -1 0 265.353 2.158 20 30 CEEDRM C=C[C@@](C)(CC)C(=O)N1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1 ZINC000909903943 637789120 /nfs/dbraw/zinc/78/91/20/637789120.db2.gz BHGSKVJHSMHMDA-ZOWXZIJZSA-N -1 0 265.353 2.158 20 30 CEEDRM C=C1CCC(C(=O)N[C@@](C)(CCF)C(=O)[O-])CC1 ZINC000909970013 637815744 /nfs/dbraw/zinc/81/57/44/637815744.db2.gz JJRMRFASXVIJHI-ZDUSSCGKSA-N -1 0 257.305 2.052 20 30 CEEDRM C#CC[C@H](NC(=O)C[C@@H](C)c1c[nH]c2ccccc21)C(=O)[O-] ZINC000910050107 637880033 /nfs/dbraw/zinc/88/00/33/637880033.db2.gz FMCOCJKNFAHPOU-ABAIWWIYSA-N -1 0 298.342 2.254 20 30 CEEDRM C#CC[C@H](NC(=O)CCc1ccc(C(F)F)cc1)C(=O)[O-] ZINC000910049560 637880038 /nfs/dbraw/zinc/88/00/38/637880038.db2.gz XLSXOTZGSRKZAE-LBPRGKRZSA-N -1 0 295.285 2.150 20 30 CEEDRM C#CC[C@@H](NC(=O)CCCc1ccccc1Cl)C(=O)[O-] ZINC000910050868 637880085 /nfs/dbraw/zinc/88/00/85/637880085.db2.gz PCMPHKHYEIHTHU-CYBMUJFWSA-N -1 0 293.750 2.255 20 30 CEEDRM C=C(Cl)C[C@@H](NC(=O)C1=CCCCC1)C(=O)[O-] ZINC000910264692 637962087 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C=C(C)C[C@@H](NC(=O)c1ccc(C)c(C(C)=O)c1)C(=O)[O-] ZINC000910294004 637997833 /nfs/dbraw/zinc/99/78/33/637997833.db2.gz NCJSNXXPNVUCGF-CQSZACIVSA-N -1 0 289.331 2.347 20 30 CEEDRM CCOC(=O)C(C)(C)ON=C1CC[C@H](C(=O)[O-])[C@H](C)C1 ZINC000835007614 638017167 /nfs/dbraw/zinc/01/71/67/638017167.db2.gz TURQOIJNWTYTRE-KOLCDFICSA-N -1 0 285.340 2.222 20 30 CEEDRM C=C(C)[C@@H](CC(=O)Nc1ccc(O)cc1C(=O)[O-])OCC ZINC000910372655 638020417 /nfs/dbraw/zinc/02/04/17/638020417.db2.gz RSWHLXFZKAYBOQ-CYBMUJFWSA-N -1 0 293.319 2.400 20 30 CEEDRM Cc1ccc(C([O-])=C(C#N)C(=O)NC2CC2)c2c1CCC2 ZINC000835064877 638045607 /nfs/dbraw/zinc/04/56/07/638045607.db2.gz IWPURLUARNVLGL-HNNXBMFYSA-N -1 0 282.343 2.085 20 30 CEEDRM CC(C)NC(=O)C(C#N)=C([O-])c1ocnc1-c1ccccc1 ZINC000835064660 638046153 /nfs/dbraw/zinc/04/61/53/638046153.db2.gz JXPNPHPVROWQQJ-GFCCVEGCSA-N -1 0 297.314 2.189 20 30 CEEDRM Cc1cc(NC[C@H](C(=O)[O-])C2CCCCC2)c(C#N)cn1 ZINC000910478362 638069680 /nfs/dbraw/zinc/06/96/80/638069680.db2.gz LTHNBQKDPFNIFX-AWEZNQCLSA-N -1 0 287.363 2.377 20 30 CEEDRM C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCCC1 ZINC000835303511 638177866 /nfs/dbraw/zinc/17/78/66/638177866.db2.gz LRJUFKOVNLUHKW-UHFFFAOYSA-N -1 0 298.408 2.119 20 30 CEEDRM C=C1CC(C)(C(=O)N[C@H](C[C@H](C)CC)C(=O)[O-])C1 ZINC000910913163 638184661 /nfs/dbraw/zinc/18/46/61/638184661.db2.gz WNOSFYCQSKGAGR-MWLCHTKSSA-N -1 0 253.342 2.348 20 30 CEEDRM C=CCCC[C@H](NC(=O)/C=C\c1cccnc1)C(=O)[O-] ZINC000910913640 638184811 /nfs/dbraw/zinc/18/48/11/638184811.db2.gz ZRQUHZFRGXJCKQ-YXVBKTCISA-N -1 0 274.320 2.021 20 30 CEEDRM C=CCCC[C@@H](NC(=O)[C@@H](C)Oc1ccccc1)C(=O)[O-] ZINC000910914033 638185989 /nfs/dbraw/zinc/18/59/89/638185989.db2.gz BSWGAAAVTZPYPV-TZMCWYRMSA-N -1 0 291.347 2.380 20 30 CEEDRM C=CCCC[C@H](NC(=O)[C@@H]1CCO[C@H](CC)C1)C(=O)[O-] ZINC000910916050 638186800 /nfs/dbraw/zinc/18/68/00/638186800.db2.gz DARDAODCNGTUNU-UPJWGTAASA-N -1 0 283.368 2.117 20 30 CEEDRM C=CCCC[C@@H](NC(=O)c1c(C)nsc1C)C(=O)[O-] ZINC000910916118 638186826 /nfs/dbraw/zinc/18/68/26/638186826.db2.gz DRDDHZHAVXOKAK-SNVBAGLBSA-N -1 0 282.365 2.299 20 30 CEEDRM C=CCCC[C@H](NC(=O)c1ccc(C)nc1C)C(=O)[O-] ZINC000910915484 638186951 /nfs/dbraw/zinc/18/69/51/638186951.db2.gz MXARICONQRWRDO-ZDUSSCGKSA-N -1 0 276.336 2.238 20 30 CEEDRM C=CCCC[C@H](NC(=O)CCc1cscn1)C(=O)[O-] ZINC000910915447 638187217 /nfs/dbraw/zinc/18/72/17/638187217.db2.gz ZULCJBWRIAYHGF-NSHDSACASA-N -1 0 282.365 2.001 20 30 CEEDRM C=CCCC[C@H](NC(=O)/C=C/c1scnc1C)C(=O)[O-] ZINC000910921113 638189237 /nfs/dbraw/zinc/18/92/37/638189237.db2.gz BBZVGDDGFYGVTM-AEZGRPFRSA-N -1 0 294.376 2.390 20 30 CEEDRM C=CCCC[C@H](NC(=O)c1coc(C2CCC2)n1)C(=O)[O-] ZINC000910918358 638189243 /nfs/dbraw/zinc/18/92/43/638189243.db2.gz YZROVUVEGWRWIE-NSHDSACASA-N -1 0 292.335 2.481 20 30 CEEDRM C=CC(C)(C)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000910924148 638190698 /nfs/dbraw/zinc/19/06/98/638190698.db2.gz AHXGRLPRWPKJQW-LBPRGKRZSA-N -1 0 279.311 2.150 20 30 CEEDRM C=CCCC[C@H](NC(=O)/C(C)=C\c1ccccn1)C(=O)[O-] ZINC000910924399 638190880 /nfs/dbraw/zinc/19/08/80/638190880.db2.gz BGXZGLAUVKCWSH-NYHXXUGCSA-N -1 0 288.347 2.411 20 30 CEEDRM C=CCCC[C@@H](NC(=O)CCc1ccoc1)C(=O)[O-] ZINC000910924351 638190934 /nfs/dbraw/zinc/19/09/34/638190934.db2.gz AKMMAWBEROEWDY-GFCCVEGCSA-N -1 0 265.309 2.138 20 30 CEEDRM C=CCCC[C@H](NC(=O)c1[nH]ccc1C1CC1)C(=O)[O-] ZINC000910926468 638192992 /nfs/dbraw/zinc/19/29/92/638192992.db2.gz TZKKYQTUZQKIJL-LBPRGKRZSA-N -1 0 276.336 2.431 20 30 CEEDRM C=CCCC[C@@H](NC(=O)c1coc(C)c1)C(=O)[O-] ZINC000910926495 638193047 /nfs/dbraw/zinc/19/30/47/638193047.db2.gz UBTSNMPQBFXSLA-LLVKDONJSA-N -1 0 251.282 2.127 20 30 CEEDRM C=CCCC[C@@H](NC(=O)c1ccnn1CC(C)C)C(=O)[O-] ZINC000910926930 638193144 /nfs/dbraw/zinc/19/31/44/638193144.db2.gz VZKIRQZSHKUGOT-GFCCVEGCSA-N -1 0 293.367 2.078 20 30 CEEDRM C=CCCC[C@H](NC(=O)C[C@@H](C)SC)C(=O)[O-] ZINC000910926452 638193278 /nfs/dbraw/zinc/19/32/78/638193278.db2.gz TWOVNALBBKNUGV-ZJUUUORDSA-N -1 0 259.371 2.054 20 30 CEEDRM C=CCCC[C@@H](NC(=O)c1ncccc1SC)C(=O)[O-] ZINC000910926895 638193313 /nfs/dbraw/zinc/19/33/13/638193313.db2.gz VOUHPSOKVIBQCH-SNVBAGLBSA-N -1 0 294.376 2.343 20 30 CEEDRM C=C1CCC(CNC(=O)CCSCC(=O)[O-])CC1 ZINC000910991626 638217384 /nfs/dbraw/zinc/21/73/84/638217384.db2.gz QCZUBTXXWMOTCR-UHFFFAOYSA-N -1 0 271.382 2.057 20 30 CEEDRM C=C1CC(C)(C(=O)Nc2ccc3cnn(CC(=O)[O-])c3c2)C1 ZINC000911072463 638239068 /nfs/dbraw/zinc/23/90/68/638239068.db2.gz LKKPUADEDYDEGI-UHFFFAOYSA-N -1 0 299.330 2.416 20 30 CEEDRM CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC#N ZINC000835409160 638241078 /nfs/dbraw/zinc/24/10/78/638241078.db2.gz DDNLUBGPIPOGJE-UHFFFAOYSA-N -1 0 288.413 2.054 20 30 CEEDRM C=C(C)CCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1 ZINC000911408926 638287475 /nfs/dbraw/zinc/28/74/75/638287475.db2.gz OTDZEBUJDJVIGN-UHFFFAOYSA-N -1 0 251.326 2.104 20 30 CEEDRM C#C[C@@H](CCC)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2 ZINC000911611631 638331406 /nfs/dbraw/zinc/33/14/06/638331406.db2.gz MFAPEBPWDGTKEI-JQRITLKVSA-N -1 0 277.364 2.330 20 30 CEEDRM C=C1CCC(C(=O)N[C@H](CC(=O)[O-])c2ccncc2)CC1 ZINC000911662273 638341821 /nfs/dbraw/zinc/34/18/21/638341821.db2.gz UNPKOILOLGITCB-CQSZACIVSA-N -1 0 288.347 2.460 20 30 CEEDRM C=CCOC[C@@H](NC(=O)C=C1CCC(C)(C)CC1)C(=O)[O-] ZINC000836752360 638699006 /nfs/dbraw/zinc/69/90/06/638699006.db2.gz IOOAUIAVDFJYHA-CYBMUJFWSA-N -1 0 295.379 2.285 20 30 CEEDRM C=CCO[N-]C(=O)[C@](C)(O)c1ccccc1C(F)(F)F ZINC000837048415 639030855 /nfs/dbraw/zinc/03/08/55/639030855.db2.gz RISXKTPTBJKPQA-GFCCVEGCSA-N -1 0 289.253 2.147 20 30 CEEDRM C=CCO[N-]C(=O)CN[C@@H](c1ccccc1)C(F)(F)F ZINC000837048748 639031390 /nfs/dbraw/zinc/03/13/90/639031390.db2.gz WKNLRBZTONKFKZ-LBPRGKRZSA-N -1 0 288.269 2.113 20 30 CEEDRM O=C(C#CC1CC1)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000837510791 639260543 /nfs/dbraw/zinc/26/05/43/639260543.db2.gz GECZUYYRXUQQQZ-UHFFFAOYSA-N -1 0 280.667 2.306 20 30 CEEDRM CCCC(=O)[N-]S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000046929414 639584041 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CC[C@H](C(=O)Nc1nc(C#N)c(C#N)[n-]1)c1ccccc1 ZINC000914532752 640430078 /nfs/dbraw/zinc/43/00/78/640430078.db2.gz VKIYIJQDDCSCCO-NSHDSACASA-N -1 0 279.303 2.285 20 30 CEEDRM CC[C@@H](NN=Cc1cc2cc(Cl)cnc2o1)C(=O)[O-] ZINC000834981674 640452781 /nfs/dbraw/zinc/45/27/81/640452781.db2.gz VZDYEIYNBRPCFK-SNVBAGLBSA-N -1 0 281.699 2.268 20 30 CEEDRM C[C@@H](NN=C1CC[C@H](C(=O)[O-])[C@H](C)C1)C(F)(F)F ZINC000834999226 640455333 /nfs/dbraw/zinc/45/53/33/640455333.db2.gz SMMXCXCRARQEHG-BHNWBGBOSA-N -1 0 266.263 2.404 20 30 CEEDRM C#C[C@H]([N-]C(=O)C(F)(F)C(F)F)c1ccccc1 ZINC000843639026 640487379 /nfs/dbraw/zinc/48/73/79/640487379.db2.gz FSFJVEVQJPLBQB-VIFPVBQESA-N -1 0 259.202 2.378 20 30 CEEDRM CC[C@H](SC)C(=O)Nc1cc(C#N)ccc1[O-] ZINC000153509273 640527837 /nfs/dbraw/zinc/52/78/37/640527837.db2.gz UNLRNYMFALOLOW-NSHDSACASA-N -1 0 250.323 2.344 20 30 CEEDRM C[C@@H]1CCn2ncc(C(=O)Nc3cc(C#N)ccc3[O-])c2C1 ZINC000843843715 640541217 /nfs/dbraw/zinc/54/12/17/640541217.db2.gz UNJLJETUKILULQ-SNVBAGLBSA-N -1 0 296.330 2.295 20 30 CEEDRM C=C[C@@H](C)ONC(=O)Nc1nnc(C(F)(F)F)s1 ZINC000844492067 640748885 /nfs/dbraw/zinc/74/88/85/640748885.db2.gz ZSNUZEVGHZZUJJ-SCSAIBSYSA-N -1 0 282.247 2.185 20 30 CEEDRM Cc1nnc(N=NC(C)CCc2ccc(O)cc2)[n-]c1=O ZINC000916284238 640751443 /nfs/dbraw/zinc/75/14/43/640751443.db2.gz SGDOODOYTDWKTO-UHFFFAOYSA-N -1 0 287.323 2.012 20 30 CEEDRM Cc1cc(C)c(C=NNc2nnc(C)c(=O)[n-]2)cc1C ZINC000916282908 640752240 /nfs/dbraw/zinc/75/22/40/640752240.db2.gz UBGUIDYWRSJJCV-UHFFFAOYSA-N -1 0 271.324 2.257 20 30 CEEDRM Cc1ccc(C=Nn2c(=S)[n-]nc2C(F)(F)F)o1 ZINC000916305445 640754907 /nfs/dbraw/zinc/75/49/07/640754907.db2.gz RVGCSDNWRQFPSM-UHFFFAOYSA-N -1 0 276.243 2.369 20 30 CEEDRM CCn1cc(C=C2CCc3c(C#N)c(=O)[n-]cc3C2=O)cn1 ZINC000844554382 640764724 /nfs/dbraw/zinc/76/47/24/640764724.db2.gz LHRKZAKLCWXEDL-VZUCSPMQSA-N -1 0 294.314 2.088 20 30 CEEDRM CCc1nocc1C=C1CCc2c(C#N)c(=O)[n-]cc2C1=O ZINC000844554867 640765053 /nfs/dbraw/zinc/76/50/53/640765053.db2.gz VZKCFRCIQYZVOF-UITAMQMPSA-N -1 0 295.298 2.422 20 30 CEEDRM C=C(C)CON=Cc1cccc(OCCC(=O)[O-])c1 ZINC000844618065 640785892 /nfs/dbraw/zinc/78/58/92/640785892.db2.gz XYGFQYPOJXPYGK-UHFFFAOYSA-N -1 0 263.293 2.467 20 30 CEEDRM C=CCNC(=O)C(C#N)=C([O-])c1cc(SC)ccc1C ZINC000916918300 640829854 /nfs/dbraw/zinc/82/98/54/640829854.db2.gz RAGKUHBLRRGMQT-ZDUSSCGKSA-N -1 0 288.372 2.342 20 30 CEEDRM CC(C)c1[nH]ccc1C([O-])=C(C#N)C(=O)N1CCCC1 ZINC000845439416 640975783 /nfs/dbraw/zinc/97/57/83/640975783.db2.gz HMNGSBWKXAFILY-LBPRGKRZSA-N -1 0 273.336 2.083 20 30 CEEDRM C=CCC[C@H](NC(=O)c1ccccc1OC(F)F)C(=O)[O-] ZINC000262796451 640998654 /nfs/dbraw/zinc/99/86/54/640998654.db2.gz CHLTWJXWGSNDNO-JTQLQIEISA-N -1 0 299.273 2.437 20 30 CEEDRM C=C(C)CO[N-]C(=O)C(=O)Nc1ccc(C)c(CC)c1 ZINC000846147334 641201706 /nfs/dbraw/zinc/20/17/06/641201706.db2.gz VMZWGMDTSLJDLP-UHFFFAOYSA-N -1 0 276.336 2.120 20 30 CEEDRM Oc1ccc(C=NNCC[NH+]2CCCCC2)cc1Cl ZINC000921258714 641241173 /nfs/dbraw/zinc/24/11/73/641241173.db2.gz ZZKKHANGUVCACI-UHFFFAOYSA-N -1 0 281.787 2.455 20 30 CEEDRM C=C(C)CO[N-]C(=O)[C@@](C)(O)[C@H](C)c1ccccc1 ZINC000846536991 641328742 /nfs/dbraw/zinc/32/87/42/641328742.db2.gz FHKGFJCDBNHTFO-DOMZBBRYSA-N -1 0 263.337 2.165 20 30 CEEDRM C=C[C@@H](C)O[N-]C(=O)Cn1c(CC)nc2ccccc21 ZINC000846542496 641331766 /nfs/dbraw/zinc/33/17/66/641331766.db2.gz CYGOBWTVNVKAHK-LLVKDONJSA-N -1 0 273.336 2.221 20 30 CEEDRM C=C[C@@H](C)O[N-]C(=O)CNc1ccccc1Cl ZINC000846547998 641336992 /nfs/dbraw/zinc/33/69/92/641336992.db2.gz CLCCXWSBXOXWAK-SECBINFHSA-N -1 0 254.717 2.374 20 30 CEEDRM Cc1scc(C([O-])=C(C#N)C(=O)N2CCCC2)c1C ZINC000180734476 641483302 /nfs/dbraw/zinc/48/33/02/641483302.db2.gz KLHCHVGDQWDNOK-LLVKDONJSA-N -1 0 276.361 2.310 20 30 CEEDRM CC(C)OCCC(=O)[N-]S(=O)(=O)c1cccs1 ZINC000069524792 641552216 /nfs/dbraw/zinc/55/22/16/641552216.db2.gz HIEQAYJSEHVUND-UHFFFAOYSA-N -1 0 277.367 2.208 20 30 CEEDRM CCO[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)c1cc(C)ccc1C ZINC000069533472 641554532 /nfs/dbraw/zinc/55/45/32/641554532.db2.gz OPZMUVJQKIPZDN-VXGBXAGGSA-N -1 0 297.376 2.374 20 30 CEEDRM CCC(CC)(CO)C(=O)Nc1cc(C#N)ccc1[O-] ZINC000847615739 641705398 /nfs/dbraw/zinc/70/53/98/641705398.db2.gz JBBALUZYFYWYFO-UHFFFAOYSA-N -1 0 262.309 2.001 20 30 CEEDRM N#CCCCCC(=O)[N-]S(=O)(=O)[C@@H]1CC2CCC1CC2 ZINC000847722678 641750959 /nfs/dbraw/zinc/75/09/59/641750959.db2.gz WHZFUNYYZODMQT-WXRRBKDZSA-N -1 0 298.408 2.095 20 30 CEEDRM C#CCCCCNC(=O)N[C@H](C)[C@@H]1C[C@H](C(=O)[O-])C1(C)C ZINC000848580060 642065445 /nfs/dbraw/zinc/06/54/45/642065445.db2.gz HZHHTMQOQGGBBW-FRRDWIJNSA-N -1 0 294.395 2.225 20 30 CEEDRM C=CCC[C@@H](NC(=O)c1ccc2c(c1)C[C@@H](C)O2)C(=O)[O-] ZINC000849183573 642280671 /nfs/dbraw/zinc/28/06/71/642280671.db2.gz HXVLNQBFIKMPJS-ZWNOBZJWSA-N -1 0 289.331 2.159 20 30 CEEDRM C=CCCSCCNC(=O)N(CCC)[C@@H](C)C(=O)[O-] ZINC000849237811 642292927 /nfs/dbraw/zinc/29/29/27/642292927.db2.gz ICGKZRPYLPAVET-NSHDSACASA-N -1 0 288.413 2.190 20 30 CEEDRM 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299.355 2.241 20 30 CEEDRM Cc1cc(C(F)F)oc1C([O-])=C(C#N)C(=O)NC(C)C ZINC000860472609 645800576 /nfs/dbraw/zinc/80/05/76/645800576.db2.gz MBNFKBQANBTQLZ-MRVPVSSYSA-N -1 0 284.262 2.373 20 30 CEEDRM CO[C@@H](C(=O)Nc1cc(C#N)ccc1[O-])c1ccc(O)cc1 ZINC000765985644 645831593 /nfs/dbraw/zinc/83/15/93/645831593.db2.gz KTYQZIZWAIWYKT-OAHLLOKOSA-N -1 0 298.298 2.296 20 30 CEEDRM Cc1cncc(C(C)N=Nc2ccc(C(=O)[O-])cn2)c1 ZINC000767384743 645985046 /nfs/dbraw/zinc/98/50/46/645985046.db2.gz BGMWGLMIVMOXOL-UHFFFAOYSA-N -1 0 270.292 2.319 20 30 CEEDRM C=C(C)C[C@@H](C)C(=O)[N-]S(=O)(=O)CC(CC)CC ZINC000767984731 646067230 /nfs/dbraw/zinc/06/72/30/646067230.db2.gz XWAAAKUHUDQOIJ-LLVKDONJSA-N -1 0 275.414 2.471 20 30 CEEDRM COc1nc(C(=O)OCCCCC(C)(C)C#N)cc(=O)[n-]1 ZINC000768870797 646176354 /nfs/dbraw/zinc/17/63/54/646176354.db2.gz LMAPVZJZACPZCP-UHFFFAOYSA-N -1 0 293.323 2.068 20 30 CEEDRM N#CCOc1ccc(Cl)cc1CSc1n[nH]c(=O)[n-]1 ZINC000772227850 646608425 /nfs/dbraw/zinc/60/84/25/646608425.db2.gz 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CCC[C@@H](C#N)NC(=O)c1cccc(Cl)c1[O-] ZINC000775687012 646980788 /nfs/dbraw/zinc/98/07/88/646980788.db2.gz SGNQFTLHTJHRHX-QMMMGPOBSA-N -1 0 252.701 2.468 20 30 CEEDRM N#Cc1ccc([O-])c(NC(=O)c2ccn(C(F)F)n2)c1 ZINC000775793363 646993708 /nfs/dbraw/zinc/99/37/08/646993708.db2.gz PUOLCWVHTORRJG-UHFFFAOYSA-N -1 0 278.218 2.108 20 30 CEEDRM C=CCS(=O)(=O)[N-]C(=O)[C@@H](CC)CCCCC ZINC000776100961 647023777 /nfs/dbraw/zinc/02/37/77/647023777.db2.gz MVWMGPZATAVLOQ-NSHDSACASA-N -1 0 261.387 2.225 20 30 CEEDRM C[C@H](CC(=O)[N-]S(=O)(=O)CCCC#N)CC(C)(C)C ZINC000776118356 647025792 /nfs/dbraw/zinc/02/57/92/647025792.db2.gz IMMXKYUKVBLDLB-LLVKDONJSA-N -1 0 288.413 2.199 20 30 CEEDRM C=C(C)C[C@@H](NC(=O)NCCCCCC)C(=O)[O-] ZINC000864519659 647034273 /nfs/dbraw/zinc/03/42/73/647034273.db2.gz VAPBNXWAZIEJSV-LLVKDONJSA-N -1 0 256.346 2.285 20 30 CEEDRM C=C(Cl)C[C@H](NC(=O)NCC1(CC)CC1)C(=O)[O-] ZINC000864524795 647035770 /nfs/dbraw/zinc/03/57/70/647035770.db2.gz KGAXRNWPPJPHDH-VIFPVBQESA-N -1 0 274.748 2.072 20 30 CEEDRM C=C(Cl)C[C@H](NC(=O)NCC1(C(C)C)CC1)C(=O)[O-] ZINC000864527447 647036873 /nfs/dbraw/zinc/03/68/73/647036873.db2.gz CUFAKTQSBPCZBQ-JTQLQIEISA-N -1 0 288.775 2.318 20 30 CEEDRM N#CC1(C(=O)N2CCc3cc(C(=O)[O-])ccc32)CCCC1 ZINC000776602138 647077751 /nfs/dbraw/zinc/07/77/51/647077751.db2.gz SNCCPRJDOFYNHC-UHFFFAOYSA-N -1 0 284.315 2.358 20 30 CEEDRM COc1nc(C)ccc1C(=O)Nc1cc(C#N)ccc1[O-] ZINC000777428287 647135524 /nfs/dbraw/zinc/13/55/24/647135524.db2.gz RRGDHCZTVPPYFX-UHFFFAOYSA-N -1 0 283.287 2.228 20 30 CEEDRM N#CC1(CS(=O)(=O)[N-]C(=O)C=C2CCCC2)CCCC1 ZINC000779314393 647309320 /nfs/dbraw/zinc/30/93/20/647309320.db2.gz CKCYOKHKEOEZFN-UHFFFAOYSA-N -1 0 296.392 2.017 20 30 CEEDRM C=CCC[C@@H](NC(=O)N[C@H](C)C(=O)[O-])c1ccccc1 ZINC000780688776 647459352 /nfs/dbraw/zinc/45/93/52/647459352.db2.gz BGQVEIISOUGWGX-DGCLKSJQSA-N -1 0 276.336 2.466 20 30 CEEDRM COc1ccc(C(=O)/C=C/c2cncnc2)c([O-])c1 ZINC000781111385 647500571 /nfs/dbraw/zinc/50/05/71/647500571.db2.gz MJFBCNIWNWWTFS-GORDUTHDSA-N -1 0 256.261 2.087 20 30 CEEDRM C#Cc1ccc(C(=O)Nc2cc(C(C)=O)ccc2[O-])cn1 ZINC000781433973 647526854 /nfs/dbraw/zinc/52/68/54/647526854.db2.gz DMVVMECOEKIJJT-UHFFFAOYSA-N -1 0 280.283 2.223 20 30 CEEDRM Cc1cccnc1C=Nn1c(=O)c2ccccc2[n-]c1=S ZINC000781587345 647541068 /nfs/dbraw/zinc/54/10/68/647541068.db2.gz XPEHYKWQGKKVGW-UHFFFAOYSA-N -1 0 296.355 2.271 20 30 CEEDRM CCc1nnc([C@H](C)[NH2+][C@H](C)c2cccc(C#N)c2[O-])[nH]1 ZINC000866313278 647732059 /nfs/dbraw/zinc/73/20/59/647732059.db2.gz YPZKGEDDWPQKGG-ZJUUUORDSA-N -1 0 285.351 2.356 20 30 CEEDRM CC(C)c1nnc(C[NH2+][C@H](C)c2cccc(C#N)c2[O-])[nH]1 ZINC000866363915 647757010 /nfs/dbraw/zinc/75/70/10/647757010.db2.gz NNFZVJPTHNVHAK-SNVBAGLBSA-N -1 0 285.351 2.356 20 30 CEEDRM C[C@@H](CC#N)NN=Cc1ccc(C(=O)[O-])cc1Cl ZINC000783857192 647771184 /nfs/dbraw/zinc/77/11/84/647771184.db2.gz WLFFCAGMIGQDPX-QMMMGPOBSA-N -1 0 265.700 2.264 20 30 CEEDRM C=C[C@@H](CC(=O)[N-]S(=O)(=O)CC(C)C)c1ccccc1 ZINC000121709927 647928781 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